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 3lk2_1_B DATA FIRST_RESID 2 DATA SEQUENCE SDQQLDCALD LMRRLPPQQI EKNLSDLIDL VPSLCEDLLS SVDQPLKIAR DATA SEQUENCE DKVVGKDYLL CDYNRDGDSY RSPWSNKYDP PLEDGAMPSA RLRKLEVEAN DATA SEQUENCE NAFDQYRDLY FEGGVSSVYL WDLDHGFAGV ILIKKAGDGS KKIKGCWDSI DATA SEQUENCE HVVEVQEKSS GRTAHYKLTS TVMLWLQTNK TGSGTMNLGG SLTRQMEKDE DATA SEQUENCE TVSDSSPHIA NIGRLVEDME NKIRSTLNEI YFGKTKDIVN GL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 3 D N 1.933 122.333 120.400 0.001 0.000 2.194 3 D HA -0.049 4.590 4.640 -0.001 0.000 0.204 3 D C 1.994 178.295 176.300 0.002 0.000 0.964 3 D CA 1.574 55.575 54.000 0.002 0.000 0.846 3 D CB 0.067 40.869 40.800 0.004 0.000 0.962 3 D HN 0.713 nan 8.370 nan 0.000 0.490 4 Q N -0.206 119.594 119.800 0.001 0.000 2.172 4 Q HA -0.157 4.183 4.340 -0.001 0.000 0.200 4 Q C 1.985 177.984 176.000 -0.001 0.000 0.964 4 Q CA 0.896 56.699 55.803 0.000 0.000 0.855 4 Q CB -0.225 28.513 28.738 -0.000 0.000 0.918 4 Q HN 0.305 nan 8.270 nan 0.000 0.444 5 Q N 0.366 120.165 119.800 -0.002 0.000 2.020 5 Q HA -0.162 4.177 4.340 -0.001 0.000 0.202 5 Q C 2.184 178.182 176.000 -0.003 0.000 0.982 5 Q CA 1.561 57.363 55.803 -0.003 0.000 0.838 5 Q CB -0.184 28.552 28.738 -0.004 0.000 0.899 5 Q HN 0.401 nan 8.270 nan 0.000 0.423 6 L N 1.560 122.781 121.223 -0.002 0.000 2.012 6 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 6 L C 1.544 178.414 176.870 0.000 0.000 1.073 6 L CA 2.007 56.846 54.840 -0.001 0.000 0.748 6 L CB -0.604 41.456 42.059 0.000 0.000 0.891 6 L HN 0.152 nan 8.230 nan 0.000 0.431 7 D N -0.862 119.538 120.400 0.001 0.000 2.123 7 D HA -0.210 4.429 4.640 -0.001 0.000 0.196 7 D C 2.336 178.636 176.300 -0.000 0.000 0.992 7 D CA 1.779 55.780 54.000 0.002 0.000 0.833 7 D CB -0.647 40.155 40.800 0.002 0.000 0.954 7 D HN 0.465 nan 8.370 nan 0.000 0.455 8 C N 1.147 120.446 119.300 -0.001 0.000 2.413 8 C HA -0.071 4.389 4.460 -0.001 0.000 0.276 8 C C 2.956 177.945 174.990 -0.002 0.000 1.248 8 C CA 0.837 59.854 59.018 -0.002 0.000 1.742 8 C CB -1.012 26.726 27.740 -0.003 0.000 2.017 8 C HN 0.384 nan 8.230 nan 0.000 0.481 9 A N 0.147 122.966 122.820 -0.002 0.000 1.898 9 A HA -0.074 4.246 4.320 -0.001 0.000 0.216 9 A C 2.084 179.667 177.584 -0.002 0.000 1.181 9 A CA 1.400 53.435 52.037 -0.003 0.000 0.620 9 A CB -0.553 18.444 19.000 -0.005 0.000 0.819 9 A HN 0.620 nan 8.150 nan 0.000 0.442 10 L N -0.905 120.317 121.223 -0.001 0.000 2.156 10 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 10 L C 2.270 179.140 176.870 -0.000 0.000 1.095 10 L CA 1.583 56.423 54.840 0.001 0.000 0.770 10 L CB -0.533 41.528 42.059 0.003 0.000 0.914 10 L HN 0.460 nan 8.230 nan 0.000 0.439 11 D N 0.058 120.457 120.400 -0.001 0.000 2.117 11 D HA -0.215 4.424 4.640 -0.001 0.000 0.197 11 D C 2.130 178.429 176.300 -0.003 0.000 0.987 11 D CA 0.776 54.775 54.000 -0.003 0.000 0.829 11 D CB 0.181 40.979 40.800 -0.003 0.000 0.961 11 D HN 0.012 nan 8.370 nan 0.000 0.460 12 L N 0.256 121.478 121.223 -0.002 0.000 2.012 12 L HA -0.120 4.220 4.340 -0.001 0.000 0.210 12 L C 1.999 178.870 176.870 0.001 0.000 1.073 12 L CA 1.584 56.423 54.840 -0.001 0.000 0.748 12 L CB -0.670 41.389 42.059 -0.001 0.000 0.891 12 L HN 0.224 nan 8.230 nan 0.000 0.431 13 M N -1.268 118.334 119.600 0.003 0.000 2.374 13 M HA -0.101 4.379 4.480 -0.001 0.000 0.264 13 M C 2.024 178.328 176.300 0.007 0.000 1.067 13 M CA 1.073 56.378 55.300 0.008 0.000 1.103 13 M CB -1.101 31.505 32.600 0.010 0.000 1.402 13 M HN 0.201 nan 8.290 nan 0.000 0.444 14 R N -0.074 120.425 120.500 -0.001 0.000 2.276 14 R HA 0.013 4.353 4.340 -0.001 0.000 0.203 14 R C 1.784 178.076 176.300 -0.012 0.000 1.017 14 R CA 0.678 56.773 56.100 -0.009 0.000 1.010 14 R CB 0.074 30.367 30.300 -0.012 0.000 0.900 14 R HN 0.481 nan 8.270 nan 0.000 0.469 15 R N -0.806 119.690 120.500 -0.007 0.000 2.257 15 R HA 0.260 4.599 4.340 -0.001 0.000 0.195 15 R C 0.503 176.802 176.300 -0.003 0.000 0.921 15 R CA -0.159 55.935 56.100 -0.009 0.000 1.069 15 R CB 0.289 30.584 30.300 -0.008 0.000 1.115 15 R HN -0.024 nan 8.270 nan 0.000 0.571 16 L N 3.570 124.796 121.223 0.004 0.000 2.456 16 L HA 0.171 4.511 4.340 -0.001 0.000 0.272 16 L C -2.058 174.825 176.870 0.021 0.000 1.189 16 L CA -1.913 52.933 54.840 0.011 0.000 0.846 16 L CB 0.039 42.105 42.059 0.012 0.000 1.111 16 L HN -0.245 nan 8.230 nan 0.000 0.475 17 P HA -0.043 nan 4.420 nan 0.000 0.258 17 P C -1.935 175.410 177.300 0.075 0.000 1.172 17 P CA -0.681 62.444 63.100 0.041 0.000 0.762 17 P CB 0.048 31.770 31.700 0.036 0.000 0.764 18 P HA -0.124 nan 4.420 nan 0.000 0.226 18 P C 0.951 178.444 177.300 0.321 0.000 1.153 18 P CA 1.135 64.372 63.100 0.229 0.000 0.777 18 P CB 0.183 32.014 31.700 0.219 0.000 0.794 19 Q N -0.481 119.452 119.800 0.222 0.000 2.500 19 Q HA -0.098 4.242 4.340 -0.001 0.000 0.213 19 Q C 1.151 177.154 176.000 0.005 0.000 0.974 19 Q CA 1.191 57.061 55.803 0.112 0.000 0.918 19 Q CB -0.379 28.416 28.738 0.095 0.000 0.980 19 Q HN 0.357 nan 8.270 nan 0.000 0.505 20 Q N -1.374 118.443 119.800 0.028 0.000 2.115 20 Q HA 0.294 4.634 4.340 -0.001 0.000 0.249 20 Q C 0.649 176.651 176.000 0.004 0.000 0.830 20 Q CA -0.117 55.685 55.803 -0.003 0.000 1.104 20 Q CB 0.611 29.352 28.738 0.005 0.000 1.207 20 Q HN 0.265 nan 8.270 nan 0.000 0.464 21 I N 1.333 121.915 120.570 0.022 0.000 2.118 21 I HA -0.391 3.779 4.170 -0.001 0.000 0.241 21 I C 2.277 178.396 176.117 0.004 0.000 1.070 21 I CA 1.772 63.094 61.300 0.037 0.000 1.327 21 I CB -0.101 37.949 38.000 0.084 0.000 1.034 21 I HN 0.456 nan 8.210 nan 0.000 0.405 22 E N 1.221 121.406 120.200 -0.024 0.000 2.058 22 E HA -0.315 4.034 4.350 -0.001 0.000 0.194 22 E C 2.029 178.617 176.600 -0.021 0.000 0.997 22 E CA 1.451 57.834 56.400 -0.027 0.000 0.801 22 E CB -0.470 29.202 29.700 -0.046 0.000 0.746 22 E HN 0.307 nan 8.360 nan 0.000 0.450 23 K N 1.277 121.663 120.400 -0.023 0.000 2.097 23 K HA -0.078 4.242 4.320 -0.001 0.000 0.205 23 K C 1.824 178.417 176.600 -0.011 0.000 1.050 23 K CA 1.302 57.579 56.287 -0.018 0.000 0.938 23 K CB -0.100 32.389 32.500 -0.019 0.000 0.718 23 K HN 0.026 nan 8.250 nan 0.000 0.442 24 N N 0.393 119.090 118.700 -0.005 0.000 2.216 24 N HA -0.126 4.614 4.740 -0.001 0.000 0.183 24 N C 1.517 177.025 175.510 -0.003 0.000 1.017 24 N CA 0.931 53.980 53.050 -0.001 0.000 0.861 24 N CB -0.300 38.190 38.487 0.006 0.000 0.986 24 N HN 0.145 nan 8.380 nan 0.000 0.428 25 L N 1.408 122.629 121.223 -0.003 0.000 2.017 25 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 25 L C 2.165 179.028 176.870 -0.012 0.000 1.073 25 L CA 1.671 56.507 54.840 -0.007 0.000 0.745 25 L CB -1.000 41.054 42.059 -0.008 0.000 0.894 25 L HN 0.184 nan 8.230 nan 0.000 0.432 26 S N -1.578 114.115 115.700 -0.013 0.000 2.383 26 S HA -0.158 4.312 4.470 -0.001 0.000 0.227 26 S C 1.720 176.313 174.600 -0.012 0.000 1.026 26 S CA 1.014 59.206 58.200 -0.014 0.000 0.981 26 S CB -0.750 62.441 63.200 -0.014 0.000 0.818 26 S HN 0.472 nan 8.310 nan 0.000 0.472 27 D N 1.491 121.884 120.400 -0.010 0.000 2.117 27 D HA -0.003 4.637 4.640 -0.001 0.000 0.197 27 D C 1.868 178.162 176.300 -0.009 0.000 0.987 27 D CA 0.628 54.623 54.000 -0.009 0.000 0.829 27 D CB -0.505 40.290 40.800 -0.007 0.000 0.961 27 D HN 0.278 nan 8.370 nan 0.000 0.460 28 L N 0.797 122.015 121.223 -0.009 0.000 2.046 28 L HA -0.073 4.267 4.340 -0.001 0.000 0.208 28 L C 2.083 178.946 176.870 -0.011 0.000 1.077 28 L CA 1.314 56.149 54.840 -0.009 0.000 0.747 28 L CB -0.557 41.498 42.059 -0.007 0.000 0.896 28 L HN 0.022 nan 8.230 nan 0.000 0.432 29 I N -0.716 119.846 120.570 -0.014 0.000 2.315 29 I HA -0.244 3.926 4.170 -0.001 0.000 0.248 29 I C 1.969 178.077 176.117 -0.016 0.000 1.117 29 I CA 1.013 62.303 61.300 -0.017 0.000 1.404 29 I CB -0.407 37.580 38.000 -0.021 0.000 1.071 29 I HN 0.243 nan 8.210 nan 0.000 0.419 30 D N 0.635 121.026 120.400 -0.014 0.000 2.117 30 D HA -0.178 4.462 4.640 -0.001 0.000 0.197 30 D C 2.007 178.300 176.300 -0.011 0.000 0.987 30 D CA 1.148 55.140 54.000 -0.013 0.000 0.829 30 D CB -0.185 40.608 40.800 -0.011 0.000 0.961 30 D HN 0.164 nan 8.370 nan 0.000 0.460 31 L N 0.070 121.287 121.223 -0.010 0.000 2.056 31 L HA -0.062 4.278 4.340 -0.001 0.000 0.207 31 L C 0.567 177.431 176.870 -0.010 0.000 1.078 31 L CA 1.198 56.033 54.840 -0.009 0.000 0.749 31 L CB 0.249 42.304 42.059 -0.008 0.000 0.901 31 L HN -0.190 nan 8.230 nan 0.000 0.433 32 V N 0.083 119.990 119.914 -0.011 0.000 2.315 32 V HA 0.279 4.398 4.120 -0.001 0.000 0.265 32 V C -1.767 174.319 176.094 -0.014 0.000 1.019 32 V CA -0.875 61.418 62.300 -0.011 0.000 0.824 32 V CB 0.626 32.443 31.823 -0.010 0.000 1.072 32 V HN 0.083 nan 8.190 nan 0.000 0.448 33 P HA -0.139 nan 4.420 nan 0.000 0.218 33 P C 1.899 179.187 177.300 -0.019 0.000 1.148 33 P CA 1.671 64.760 63.100 -0.018 0.000 0.822 33 P CB 0.229 31.919 31.700 -0.017 0.000 0.784 34 S N -1.115 114.574 115.700 -0.017 0.000 2.474 34 S HA -0.063 4.406 4.470 -0.001 0.000 0.235 34 S C 1.648 176.237 174.600 -0.018 0.000 0.997 34 S CA 0.815 59.005 58.200 -0.017 0.000 0.949 34 S CB -1.325 61.866 63.200 -0.014 0.000 0.766 34 S HN 0.113 nan 8.310 nan 0.000 0.517 35 L N 0.556 121.768 121.223 -0.018 0.000 2.592 35 L HA 0.144 4.484 4.340 -0.001 0.000 0.227 35 L C 2.589 179.444 176.870 -0.025 0.000 1.127 35 L CA -0.000 54.829 54.840 -0.018 0.000 0.884 35 L CB -0.607 41.443 42.059 -0.015 0.000 1.065 35 L HN 0.530 nan 8.230 nan 0.000 0.457 36 C N 0.950 120.233 119.300 -0.029 0.000 2.367 36 C HA -0.286 4.174 4.460 -0.001 0.000 0.276 36 C C 2.754 177.716 174.990 -0.046 0.000 1.195 36 C CA 2.198 61.194 59.018 -0.036 0.000 1.756 36 C CB -0.396 27.321 27.740 -0.038 0.000 2.046 36 C HN 0.698 nan 8.230 nan 0.000 0.453 37 E N -0.168 120.003 120.200 -0.047 0.000 2.038 37 E HA -0.254 4.095 4.350 -0.001 0.000 0.195 37 E C 1.732 178.299 176.600 -0.055 0.000 1.000 37 E CA 2.051 58.417 56.400 -0.058 0.000 0.803 37 E CB -0.305 29.365 29.700 -0.050 0.000 0.750 37 E HN 0.651 nan 8.360 nan 0.000 0.448 38 D N 0.482 120.859 120.400 -0.037 0.000 2.144 38 D HA -0.138 4.502 4.640 -0.001 0.000 0.200 38 D C 2.190 178.470 176.300 -0.032 0.000 0.978 38 D CA 0.729 54.712 54.000 -0.027 0.000 0.833 38 D CB -0.168 40.624 40.800 -0.013 0.000 0.961 38 D HN 0.285 nan 8.370 nan 0.000 0.470 39 L N 0.411 121.614 121.223 -0.034 0.000 2.017 39 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 39 L C 2.621 179.460 176.870 -0.053 0.000 1.073 39 L CA 0.728 55.548 54.840 -0.034 0.000 0.745 39 L CB -0.421 41.621 42.059 -0.028 0.000 0.894 39 L HN 0.052 nan 8.230 nan 0.000 0.432 40 L N -0.288 120.893 121.223 -0.071 0.000 2.131 40 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 40 L C 2.856 179.629 176.870 -0.161 0.000 1.092 40 L CA 1.649 56.427 54.840 -0.103 0.000 0.759 40 L CB -0.496 41.497 42.059 -0.110 0.000 0.903 40 L HN 0.432 nan 8.230 nan 0.000 0.435 41 S N -1.431 114.177 115.700 -0.154 0.000 2.414 41 S HA -0.092 4.377 4.470 -0.001 0.000 0.227 41 S C 1.891 176.423 174.600 -0.113 0.000 1.022 41 S CA 0.784 58.862 58.200 -0.205 0.000 0.958 41 S CB -0.120 63.009 63.200 -0.118 0.000 0.797 41 S HN 0.476 nan 8.310 nan 0.000 0.493 42 S N 0.063 115.734 115.700 -0.048 0.000 2.523 42 S HA 0.366 4.835 4.470 -0.001 0.000 0.217 42 S C 0.175 174.774 174.600 -0.002 0.000 0.996 42 S CA -0.412 57.789 58.200 0.002 0.000 0.921 42 S CB 0.058 63.268 63.200 0.016 0.000 0.829 42 S HN 0.254 nan 8.310 nan 0.000 0.495 43 V N 3.747 123.647 119.914 -0.023 0.000 2.333 43 V HA 0.346 4.466 4.120 -0.001 0.000 0.274 43 V C -0.599 175.491 176.094 -0.007 0.000 1.028 43 V CA -0.890 61.406 62.300 -0.008 0.000 0.851 43 V CB 0.885 32.703 31.823 -0.009 0.000 1.000 43 V HN 0.296 nan 8.190 nan 0.000 0.456 44 D N 4.513 124.923 120.400 0.017 0.000 2.382 44 D HA 0.318 4.958 4.640 -0.001 0.000 0.245 44 D C 0.065 176.397 176.300 0.052 0.000 1.120 44 D CA 0.239 54.258 54.000 0.032 0.000 0.890 44 D CB 1.065 41.889 40.800 0.040 0.000 1.201 44 D HN 0.574 nan 8.370 nan 0.000 0.433 45 Q N 1.334 121.166 119.800 0.054 0.000 2.433 45 Q HA 0.449 4.789 4.340 -0.001 0.000 0.279 45 Q C -2.480 173.572 176.000 0.088 0.000 1.105 45 Q CA -1.976 53.865 55.803 0.063 0.000 0.815 45 Q CB 1.659 30.406 28.738 0.015 0.000 1.403 45 Q HN 0.087 nan 8.270 nan 0.000 0.435 46 P HA -0.047 nan 4.420 nan 0.000 0.266 46 P C -0.809 176.499 177.300 0.015 0.000 1.193 46 P CA 0.427 63.559 63.100 0.054 0.000 0.770 46 P CB 0.410 32.015 31.700 -0.159 0.000 0.836 47 L N 3.030 124.277 121.223 0.041 0.000 2.326 47 L HA 0.272 4.612 4.340 -0.001 0.000 0.278 47 L C 0.974 177.822 176.870 -0.037 0.000 1.092 47 L CA -0.180 54.669 54.840 0.016 0.000 0.810 47 L CB 0.353 42.447 42.059 0.059 0.000 1.153 47 L HN 0.250 nan 8.230 nan 0.000 0.439 48 K N 3.628 123.974 120.400 -0.090 0.000 2.123 48 K HA 0.606 4.925 4.320 -0.001 0.000 0.259 48 K C -0.772 175.730 176.600 -0.163 0.000 0.960 48 K CA -0.640 55.566 56.287 -0.136 0.000 0.872 48 K CB 2.063 34.449 32.500 -0.191 0.000 1.079 48 K HN 0.416 nan 8.250 nan 0.000 0.440 49 I N 1.737 122.218 120.570 -0.148 0.000 2.437 49 I HA 0.438 4.607 4.170 -0.001 0.000 0.298 49 I C -0.251 175.724 176.117 -0.237 0.000 0.984 49 I CA -0.503 60.701 61.300 -0.159 0.000 1.214 49 I CB 1.818 39.775 38.000 -0.073 0.000 1.365 49 I HN 0.636 nan 8.210 nan 0.000 0.469 50 A N 5.134 127.734 122.820 -0.366 0.000 2.515 50 A HA 0.849 5.169 4.320 -0.001 0.000 0.296 50 A C -0.992 176.459 177.584 -0.222 0.000 1.094 50 A CA -0.713 51.080 52.037 -0.406 0.000 0.718 50 A CB 1.824 20.369 19.000 -0.758 0.000 1.307 50 A HN 0.666 nan 8.150 nan 0.000 0.408 51 R N 0.727 121.235 120.500 0.013 0.000 2.393 51 R HA 0.472 4.812 4.340 -0.001 0.000 0.310 51 R C -1.335 175.195 176.300 0.383 0.000 0.968 51 R CA -0.309 55.906 56.100 0.191 0.000 0.867 51 R CB 1.151 31.515 30.300 0.106 0.000 1.124 51 R HN 0.683 nan 8.270 nan 0.000 0.450 52 D N 3.441 124.116 120.400 0.457 0.000 2.380 52 D HA 0.096 4.736 4.640 -0.001 0.000 0.230 52 D C 0.031 176.432 176.300 0.169 0.000 1.154 52 D CA -0.140 54.045 54.000 0.308 0.000 0.859 52 D CB 1.024 41.972 40.800 0.247 0.000 1.045 52 D HN 0.443 nan 8.370 nan 0.000 0.495 53 K N 2.676 123.155 120.400 0.132 0.000 2.288 53 K HA -0.046 4.274 4.320 -0.001 0.000 0.201 53 K C 1.767 178.403 176.600 0.060 0.000 1.048 53 K CA 0.677 57.014 56.287 0.084 0.000 0.956 53 K CB -0.338 32.206 32.500 0.074 0.000 0.746 53 K HN 0.432 nan 8.250 nan 0.000 0.461 54 V N -1.719 118.233 119.914 0.062 0.000 3.129 54 V HA -0.000 4.119 4.120 -0.001 0.000 0.259 54 V C 1.678 177.793 176.094 0.035 0.000 1.116 54 V CA 0.736 63.063 62.300 0.045 0.000 1.127 54 V CB 0.019 31.869 31.823 0.045 0.000 0.742 54 V HN -0.018 nan 8.190 nan 0.000 0.474 55 V N 0.492 120.428 119.914 0.038 0.000 3.572 55 V HA 0.547 4.667 4.120 -0.001 0.000 0.260 55 V C 1.640 177.708 176.094 -0.045 0.000 1.324 55 V CA 0.823 63.124 62.300 0.002 0.000 1.068 55 V CB 0.183 32.024 31.823 0.030 0.000 0.837 55 V HN 0.879 nan 8.190 nan 0.000 0.450 56 G N 1.888 110.681 108.800 -0.013 0.000 2.326 56 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.286 56 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.286 56 G C -0.221 174.627 174.900 -0.087 0.000 1.096 56 G CA 0.497 45.581 45.100 -0.027 0.000 1.003 56 G HN 0.498 nan 8.290 nan 0.000 0.503 57 K N -0.130 120.226 120.400 -0.073 0.000 2.508 57 K HA 0.378 4.698 4.320 -0.001 0.000 0.260 57 K C -0.744 175.951 176.600 0.157 0.000 0.949 57 K CA -1.116 55.084 56.287 -0.144 0.000 0.834 57 K CB 1.831 33.893 32.500 -0.729 0.000 1.365 57 K HN 0.161 nan 8.250 nan 0.000 0.437 58 D N 1.503 122.023 120.400 0.200 0.000 2.313 58 D HA 0.235 4.874 4.640 -0.001 0.000 0.247 58 D C -0.623 176.035 176.300 0.598 0.000 1.094 58 D CA 0.327 54.514 54.000 0.312 0.000 0.925 58 D CB 0.864 41.758 40.800 0.156 0.000 1.188 58 D HN 0.346 nan 8.370 nan 0.000 0.430 59 Y N -1.730 118.734 120.300 0.274 0.000 2.588 59 Y HA 0.555 5.104 4.550 -0.001 0.000 0.343 59 Y C -1.527 174.464 175.900 0.152 0.000 1.065 59 Y CA -1.313 56.933 58.100 0.243 0.000 1.038 59 Y CB 0.698 39.288 38.460 0.217 0.000 1.297 59 Y HN 0.144 nan 8.280 nan 0.000 0.467 60 L N 3.196 124.545 121.223 0.210 0.000 2.325 60 L HA 0.541 4.881 4.340 -0.001 0.000 0.279 60 L C -0.577 176.347 176.870 0.091 0.000 1.054 60 L CA -0.898 53.996 54.840 0.089 0.000 0.804 60 L CB 1.450 43.594 42.059 0.142 0.000 1.200 60 L HN 0.590 nan 8.230 nan 0.000 0.436 61 L N 2.902 124.057 121.223 -0.113 0.000 2.309 61 L HA 0.659 4.998 4.340 -0.001 0.000 0.282 61 L C -0.225 176.604 176.870 -0.069 0.000 1.036 61 L CA -0.534 54.155 54.840 -0.252 0.000 0.806 61 L CB 1.515 43.149 42.059 -0.708 0.000 1.220 61 L HN 0.822 nan 8.230 nan 0.000 0.429 62 C N -0.564 118.769 119.300 0.055 0.000 3.314 62 C HA 0.320 4.780 4.460 -0.001 0.000 0.344 62 C C 1.064 176.099 174.990 0.074 0.000 1.461 62 C CA -0.703 58.358 59.018 0.072 0.000 1.249 62 C CB 1.462 29.258 27.740 0.093 0.000 1.632 62 C HN 0.875 nan 8.230 nan 0.000 0.452 63 D N -0.900 119.430 120.400 -0.117 0.000 2.218 63 D HA -0.056 4.583 4.640 -0.001 0.000 0.204 63 D C 1.324 177.420 176.300 -0.339 0.000 0.976 63 D CA 1.631 55.476 54.000 -0.259 0.000 0.853 63 D CB -0.198 40.362 40.800 -0.400 0.000 0.939 63 D HN 0.715 nan 8.370 nan 0.000 0.481 64 Y N -0.199 120.012 120.300 -0.148 0.000 2.516 64 Y HA -0.010 4.539 4.550 -0.000 0.000 0.291 64 Y C 1.490 177.205 175.900 -0.309 0.000 1.131 64 Y CA 0.585 58.505 58.100 -0.299 0.000 1.281 64 Y CB -0.025 38.292 38.460 -0.239 0.000 1.013 64 Y HN 0.099 nan 8.280 nan 0.000 0.554 65 N N 0.302 118.864 118.700 -0.230 0.000 2.234 65 N HA 0.048 4.787 4.740 -0.001 0.000 0.227 65 N C -0.145 175.304 175.510 -0.102 0.000 1.151 65 N CA -0.156 52.675 53.050 -0.365 0.000 0.865 65 N CB 0.063 37.906 38.487 -1.072 0.000 1.066 65 N HN 0.205 nan 8.380 nan 0.000 0.515 66 R N 0.279 120.692 120.500 -0.145 0.000 2.486 66 R HA 0.340 4.680 4.340 -0.001 0.000 0.286 66 R C -1.536 174.650 176.300 -0.189 0.000 0.999 66 R CA -0.346 55.547 56.100 -0.344 0.000 0.993 66 R CB 0.888 30.895 30.300 -0.489 0.000 1.084 66 R HN -0.034 nan 8.270 nan 0.000 0.487 67 D N 1.835 122.087 120.400 -0.247 0.000 2.947 67 D HA 0.337 4.977 4.640 -0.001 0.000 0.224 67 D C 0.373 176.467 176.300 -0.343 0.000 1.230 67 D CA 0.839 54.650 54.000 -0.315 0.000 0.871 67 D CB 1.849 42.374 40.800 -0.458 0.000 1.671 67 D HN 0.723 nan 8.370 nan 0.000 0.507 68 G N 3.864 112.507 108.800 -0.262 0.000 2.660 68 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.321 68 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.321 68 G C 0.434 175.209 174.900 -0.209 0.000 1.246 68 G CA 0.741 45.717 45.100 -0.206 0.000 1.000 68 G HN 0.579 nan 8.290 nan 0.000 0.550 69 D N 1.076 121.371 120.400 -0.176 0.000 2.462 69 D HA 0.460 5.100 4.640 -0.001 0.000 0.221 69 D C 0.443 176.656 176.300 -0.145 0.000 1.173 69 D CA 0.455 54.367 54.000 -0.147 0.000 0.831 69 D CB 0.559 41.324 40.800 -0.058 0.000 1.001 69 D HN 0.299 nan 8.370 nan 0.000 0.499 70 S N -0.253 115.322 115.700 -0.209 0.000 2.638 70 S HA 0.577 5.047 4.470 -0.001 0.000 0.298 70 S C -0.693 173.816 174.600 -0.151 0.000 1.111 70 S CA -0.516 57.658 58.200 -0.044 0.000 1.027 70 S CB 1.426 64.643 63.200 0.028 0.000 1.064 70 S HN 0.028 nan 8.310 nan 0.000 0.525 71 Y N 0.441 120.906 120.300 0.275 0.000 2.425 71 Y HA 0.496 5.045 4.550 -0.001 0.000 0.344 71 Y C 0.265 176.218 175.900 0.087 0.000 0.969 71 Y CA -0.860 57.369 58.100 0.215 0.000 1.052 71 Y CB 1.344 39.903 38.460 0.166 0.000 1.215 71 Y HN 0.499 nan 8.280 nan 0.000 0.451 72 R N 1.622 122.031 120.500 -0.151 0.000 2.308 72 R HA 0.461 4.800 4.340 -0.001 0.000 0.305 72 R C -0.185 175.957 176.300 -0.263 0.000 1.053 72 R CA -0.263 55.505 56.100 -0.555 0.000 0.957 72 R CB 0.942 30.678 30.300 -0.939 0.000 1.022 72 R HN 0.716 nan 8.270 nan 0.000 0.461 73 S N 4.392 119.821 115.700 -0.452 0.000 2.562 73 S HA 0.316 4.786 4.470 -0.001 0.000 0.275 73 S C -1.624 172.761 174.600 -0.359 0.000 1.281 73 S CA -1.664 56.084 58.200 -0.753 0.000 1.045 73 S CB 1.342 63.976 63.200 -0.944 0.000 0.962 73 S HN 0.619 nan 8.310 nan 0.000 0.503 74 P HA 0.091 nan 4.420 nan 0.000 0.231 74 P C 0.542 177.544 177.300 -0.498 0.000 1.168 74 P CA 0.633 63.430 63.100 -0.505 0.000 0.779 74 P CB -0.025 31.147 31.700 -0.880 0.000 0.844 75 W N 1.458 122.699 121.300 -0.099 0.000 2.452 75 W HA -0.039 4.621 4.660 -0.001 0.000 0.313 75 W C 2.675 179.155 176.519 -0.065 0.000 1.176 75 W CA 1.290 58.596 57.345 -0.065 0.000 1.350 75 W CB -1.187 28.243 29.460 -0.051 0.000 1.148 75 W HN -0.034 nan 8.180 nan 0.000 0.498 76 S N -0.216 115.548 115.700 0.106 0.000 2.548 76 S HA 0.055 4.525 4.470 -0.001 0.000 0.215 76 S C 0.810 175.401 174.600 -0.015 0.000 0.976 76 S CA 0.505 58.733 58.200 0.046 0.000 0.908 76 S CB -0.512 62.709 63.200 0.034 0.000 0.781 76 S HN 0.350 nan 8.310 nan 0.000 0.519 77 N N 1.324 119.981 118.700 -0.073 0.000 2.735 77 N HA -0.135 4.605 4.740 -0.001 0.000 0.248 77 N C -1.280 174.164 175.510 -0.110 0.000 1.083 77 N CA 0.761 53.753 53.050 -0.095 0.000 0.703 77 N CB -1.106 37.356 38.487 -0.042 0.000 1.005 77 N HN 0.490 nan 8.380 nan 0.000 0.550 78 K N 0.739 121.056 120.400 -0.137 0.000 2.378 78 K HA 0.265 4.585 4.320 -0.001 0.000 0.252 78 K C -0.457 176.067 176.600 -0.127 0.000 0.931 78 K CA -0.529 55.711 56.287 -0.080 0.000 0.794 78 K CB 0.952 33.450 32.500 -0.003 0.000 1.181 78 K HN 0.093 nan 8.250 nan 0.000 0.425 79 Y N 0.723 121.031 120.300 0.015 0.000 2.397 79 Y HA 0.069 4.619 4.550 -0.001 0.000 0.335 79 Y C 0.489 176.427 175.900 0.063 0.000 1.213 79 Y CA 0.528 58.646 58.100 0.031 0.000 1.391 79 Y CB 0.806 39.267 38.460 0.002 0.000 1.293 79 Y HN 0.522 nan 8.280 nan 0.000 0.557 80 D N 3.471 124.043 120.400 0.288 0.000 2.855 80 D HA 0.356 4.996 4.640 -0.001 0.000 0.241 80 D C -2.872 173.566 176.300 0.231 0.000 1.277 80 D CA -2.054 52.085 54.000 0.231 0.000 0.918 80 D CB 1.601 42.543 40.800 0.237 0.000 1.462 80 D HN 0.044 nan 8.370 nan 0.000 0.559 81 P HA 0.147 nan 4.420 nan 0.000 0.270 81 P C -2.512 174.857 177.300 0.115 0.000 1.221 81 P CA -0.759 62.406 63.100 0.109 0.000 0.788 81 P CB -0.066 31.674 31.700 0.067 0.000 0.904 82 P HA 0.104 nan 4.420 nan 0.000 0.268 82 P C -0.591 176.741 177.300 0.054 0.000 1.208 82 P CA 0.672 63.830 63.100 0.096 0.000 0.777 82 P CB 0.379 32.119 31.700 0.066 0.000 0.875 83 L N 1.520 122.772 121.223 0.048 0.000 2.386 83 L HA 0.276 4.615 4.340 -0.001 0.000 0.271 83 L C 1.566 178.416 176.870 -0.034 0.000 0.993 83 L CA -0.568 54.235 54.840 -0.062 0.000 0.819 83 L CB 2.150 44.045 42.059 -0.274 0.000 1.294 83 L HN 0.329 nan 8.230 nan 0.000 0.414 84 E N 1.212 121.382 120.200 -0.049 0.000 2.001 84 E HA -0.169 4.181 4.350 -0.001 0.000 0.195 84 E C -0.113 176.463 176.600 -0.040 0.000 1.002 84 E CA 1.565 57.946 56.400 -0.031 0.000 0.819 84 E CB 0.318 29.997 29.700 -0.035 0.000 0.769 84 E HN 0.444 nan 8.360 nan 0.000 0.454 85 D N -0.360 119.993 120.400 -0.079 0.000 2.408 85 D HA 0.371 5.010 4.640 -0.001 0.000 0.261 85 D C -1.088 175.121 176.300 -0.151 0.000 1.190 85 D CA -0.063 53.891 54.000 -0.077 0.000 0.910 85 D CB 0.906 41.673 40.800 -0.055 0.000 1.097 85 D HN 0.228 nan 8.370 nan 0.000 0.522 86 G N 0.648 109.338 108.800 -0.184 0.000 2.453 86 G HA2 0.620 4.580 3.960 -0.001 0.000 0.323 86 G HA3 0.620 4.580 3.960 -0.001 0.000 0.323 86 G C -0.371 174.508 174.900 -0.036 0.000 1.198 86 G CA -0.732 44.147 45.100 -0.370 0.000 0.959 86 G HN 0.470 nan 8.290 nan 0.000 0.482 87 A N 1.900 124.720 122.820 -0.000 0.000 2.520 87 A HA 0.556 4.875 4.320 -0.001 0.000 0.245 87 A C 0.295 178.011 177.584 0.220 0.000 1.072 87 A CA 0.389 52.485 52.037 0.098 0.000 0.761 87 A CB 0.046 19.079 19.000 0.055 0.000 1.004 87 A HN 0.519 nan 8.150 nan 0.000 0.499 88 M N 2.960 122.652 119.600 0.154 0.000 2.530 88 M HA 0.429 4.909 4.480 -0.001 0.000 0.307 88 M C -2.490 173.878 176.300 0.114 0.000 1.161 88 M CA -2.263 53.120 55.300 0.138 0.000 0.903 88 M CB 1.380 34.049 32.600 0.114 0.000 1.711 88 M HN 0.497 nan 8.290 nan 0.000 0.451 89 P HA 0.214 nan 4.420 nan 0.000 0.274 89 P C -0.284 177.048 177.300 0.053 0.000 1.231 89 P CA -0.244 62.912 63.100 0.092 0.000 0.790 89 P CB 0.239 31.986 31.700 0.077 0.000 0.951 90 S N 0.788 116.511 115.700 0.039 0.000 2.569 90 S HA 0.167 4.636 4.470 -0.001 0.000 0.274 90 S C 1.504 176.105 174.600 0.001 0.000 1.353 90 S CA 0.022 58.232 58.200 0.017 0.000 1.023 90 S CB 0.222 63.425 63.200 0.006 0.000 0.876 90 S HN 0.581 nan 8.310 nan 0.000 0.540 91 A N 2.656 125.477 122.820 0.001 0.000 1.908 91 A HA -0.115 4.205 4.320 -0.001 0.000 0.218 91 A C 2.424 179.997 177.584 -0.018 0.000 1.181 91 A CA 1.154 53.188 52.037 -0.004 0.000 0.627 91 A CB -0.648 18.353 19.000 0.000 0.000 0.818 91 A HN 0.832 nan 8.150 nan 0.000 0.445 92 R N -1.077 119.406 120.500 -0.027 0.000 2.081 92 R HA -0.096 4.244 4.340 -0.001 0.000 0.235 92 R C 2.027 178.278 176.300 -0.082 0.000 1.131 92 R CA 1.421 57.493 56.100 -0.046 0.000 0.960 92 R CB -1.101 29.171 30.300 -0.046 0.000 0.856 92 R HN 0.524 nan 8.270 nan 0.000 0.436 93 L N 1.186 122.355 121.223 -0.091 0.000 2.156 93 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 93 L C 2.506 179.321 176.870 -0.092 0.000 1.095 93 L CA 1.345 56.099 54.840 -0.143 0.000 0.770 93 L CB -0.335 41.646 42.059 -0.130 0.000 0.914 93 L HN -0.078 nan 8.230 nan 0.000 0.439 94 R N 0.230 120.704 120.500 -0.044 0.000 2.081 94 R HA -0.212 4.128 4.340 -0.001 0.000 0.235 94 R C 2.258 178.537 176.300 -0.034 0.000 1.131 94 R CA 1.976 58.061 56.100 -0.026 0.000 0.960 94 R CB -0.445 29.850 30.300 -0.008 0.000 0.856 94 R HN 0.318 nan 8.270 nan 0.000 0.436 95 K N -0.395 119.983 120.400 -0.037 0.000 2.032 95 K HA -0.140 4.180 4.320 -0.001 0.000 0.209 95 K C 1.924 178.500 176.600 -0.040 0.000 1.048 95 K CA 1.697 57.965 56.287 -0.030 0.000 0.927 95 K CB -0.384 32.099 32.500 -0.029 0.000 0.712 95 K HN 0.202 nan 8.250 nan 0.000 0.441 96 L N 1.478 122.656 121.223 -0.076 0.000 2.083 96 L HA -0.142 4.198 4.340 -0.001 0.000 0.209 96 L C 2.107 178.942 176.870 -0.058 0.000 1.083 96 L CA 1.777 56.566 54.840 -0.086 0.000 0.752 96 L CB -0.394 41.549 42.059 -0.193 0.000 0.899 96 L HN 0.285 nan 8.230 nan 0.000 0.433 97 E N -0.974 119.186 120.200 -0.066 0.000 2.077 97 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 97 E C 2.063 178.629 176.600 -0.056 0.000 0.989 97 E CA 1.666 58.034 56.400 -0.053 0.000 0.800 97 E CB 0.004 29.678 29.700 -0.044 0.000 0.746 97 E HN 0.428 nan 8.360 nan 0.000 0.452 98 V N 1.323 121.215 119.914 -0.036 0.000 2.261 98 V HA -0.275 3.844 4.120 -0.001 0.000 0.246 98 V C 2.064 178.173 176.094 0.025 0.000 1.047 98 V CA 2.315 64.611 62.300 -0.007 0.000 1.015 98 V CB -0.612 31.223 31.823 0.020 0.000 0.642 98 V HN 0.302 nan 8.190 nan 0.000 0.446 99 E N 0.554 120.768 120.200 0.022 0.000 2.085 99 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 99 E C 2.276 178.909 176.600 0.054 0.000 0.994 99 E CA 1.422 57.843 56.400 0.036 0.000 0.801 99 E CB -0.410 29.304 29.700 0.022 0.000 0.743 99 E HN 0.613 nan 8.360 nan 0.000 0.453 100 A N 1.657 124.515 122.820 0.063 0.000 1.898 100 A HA -0.203 4.117 4.320 -0.001 0.000 0.216 100 A C 1.960 179.658 177.584 0.190 0.000 1.181 100 A CA 1.277 53.403 52.037 0.148 0.000 0.620 100 A CB -0.470 18.620 19.000 0.150 0.000 0.819 100 A HN 0.142 nan 8.150 nan 0.000 0.442 101 N N 0.536 119.267 118.700 0.052 0.000 2.061 101 N HA -0.181 4.559 4.740 -0.001 0.000 0.193 101 N C 1.425 177.038 175.510 0.173 0.000 1.030 101 N CA 1.683 54.736 53.050 0.005 0.000 0.856 101 N CB -0.428 37.897 38.487 -0.271 0.000 1.023 101 N HN 0.458 nan 8.380 nan 0.000 0.424 102 N N 1.279 120.085 118.700 0.176 0.000 2.084 102 N HA -0.092 4.648 4.740 -0.001 0.000 0.190 102 N C 1.750 177.338 175.510 0.131 0.000 1.030 102 N CA 1.210 54.373 53.050 0.189 0.000 0.849 102 N CB -0.619 37.952 38.487 0.139 0.000 1.012 102 N HN 0.233 nan 8.380 nan 0.000 0.423 103 A N 0.221 123.082 122.820 0.068 0.000 1.908 103 A HA -0.102 4.218 4.320 -0.001 0.000 0.218 103 A C 1.933 179.469 177.584 -0.081 0.000 1.181 103 A CA 1.196 53.201 52.037 -0.054 0.000 0.627 103 A CB -0.867 18.029 19.000 -0.172 0.000 0.818 103 A HN 0.236 nan 8.150 nan 0.000 0.445 104 F N -0.322 119.689 119.950 0.101 0.000 2.615 104 F HA -0.001 4.525 4.527 -0.001 0.000 0.297 104 F C 1.976 177.906 175.800 0.216 0.000 1.124 104 F CA 0.848 58.934 58.000 0.144 0.000 1.451 104 F CB -0.091 38.933 39.000 0.039 0.000 1.103 104 F HN 0.187 nan 8.300 nan 0.000 0.569 105 D N 0.231 120.827 120.400 0.328 0.000 2.123 105 D HA -0.185 4.454 4.640 -0.001 0.000 0.196 105 D C 2.083 178.511 176.300 0.213 0.000 0.992 105 D CA 1.403 55.567 54.000 0.274 0.000 0.833 105 D CB -0.055 40.911 40.800 0.277 0.000 0.954 105 D HN 0.335 nan 8.370 nan 0.000 0.455 106 Q N -1.155 118.747 119.800 0.171 0.000 2.049 106 Q HA -0.161 4.179 4.340 -0.001 0.000 0.198 106 Q C 2.095 178.188 176.000 0.154 0.000 0.971 106 Q CA 0.956 56.830 55.803 0.117 0.000 0.833 106 Q CB -0.284 28.493 28.738 0.065 0.000 0.896 106 Q HN 0.420 nan 8.270 nan 0.000 0.434 107 Y N 1.813 122.161 120.300 0.081 0.000 2.102 107 Y HA -0.352 4.197 4.550 -0.001 0.000 0.280 107 Y C 2.464 178.565 175.900 0.335 0.000 1.178 107 Y CA 2.091 60.301 58.100 0.183 0.000 1.146 107 Y CB -0.100 38.440 38.460 0.133 0.000 0.968 107 Y HN -0.051 nan 8.280 nan 0.000 0.504 108 R N 0.283 121.011 120.500 0.381 0.000 2.073 108 R HA -0.208 4.132 4.340 -0.001 0.000 0.234 108 R C 1.959 178.400 176.300 0.235 0.000 1.134 108 R CA 2.152 58.451 56.100 0.331 0.000 0.952 108 R CB -0.796 29.639 30.300 0.225 0.000 0.850 108 R HN 0.491 nan 8.270 nan 0.000 0.433 109 D N 0.286 120.770 120.400 0.140 0.000 2.104 109 D HA -0.163 4.477 4.640 -0.001 0.000 0.194 109 D C 2.121 178.420 176.300 -0.002 0.000 0.994 109 D CA 1.448 55.490 54.000 0.070 0.000 0.830 109 D CB -0.075 40.753 40.800 0.047 0.000 0.959 109 D HN 0.301 nan 8.370 nan 0.000 0.452 110 L N -1.145 120.043 121.223 -0.060 0.000 2.093 110 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 110 L C 1.901 178.537 176.870 -0.389 0.000 1.085 110 L CA 0.856 55.566 54.840 -0.217 0.000 0.755 110 L CB -0.352 41.555 42.059 -0.254 0.000 0.904 110 L HN 0.167 nan 8.230 nan 0.000 0.435 111 Y N -2.487 117.633 120.300 -0.299 0.000 2.476 111 Y HA 0.041 4.590 4.550 -0.001 0.000 0.283 111 Y C 1.732 177.273 175.900 -0.598 0.000 1.109 111 Y CA 0.636 58.437 58.100 -0.498 0.000 1.246 111 Y CB 0.355 38.350 38.460 -0.774 0.000 1.068 111 Y HN -0.019 nan 8.280 nan 0.000 0.552 112 F N -0.930 118.953 119.950 -0.111 0.000 2.740 112 F HA 0.147 4.674 4.527 -0.001 0.000 0.304 112 F C 0.557 176.306 175.800 -0.085 0.000 1.098 112 F CA -0.095 57.831 58.000 -0.124 0.000 1.258 112 F CB 0.214 39.145 39.000 -0.116 0.000 1.061 112 F HN -0.201 nan 8.300 nan 0.000 0.598 113 E N 0.717 120.971 120.200 0.090 0.000 2.440 113 E HA -0.116 4.234 4.350 -0.001 0.000 0.246 113 E C 0.525 177.161 176.600 0.059 0.000 1.165 113 E CA 0.347 56.769 56.400 0.036 0.000 0.726 113 E CB -1.706 27.986 29.700 -0.012 0.000 1.271 113 E HN 0.629 nan 8.360 nan 0.000 0.397 114 G N -1.612 107.243 108.800 0.092 0.000 2.356 114 G HA2 0.490 4.449 3.960 -0.001 0.000 0.266 114 G HA3 0.490 4.449 3.960 -0.001 0.000 0.266 114 G C 0.260 175.205 174.900 0.075 0.000 1.312 114 G CA 0.027 45.171 45.100 0.074 0.000 0.922 114 G HN 1.027 nan 8.290 nan 0.000 0.480 115 G N -2.179 106.655 108.800 0.057 0.000 2.692 115 G HA2 0.282 4.242 3.960 -0.001 0.000 0.248 115 G HA3 0.282 4.242 3.960 -0.001 0.000 0.248 115 G C -0.263 174.656 174.900 0.032 0.000 1.340 115 G CA 0.594 45.713 45.100 0.031 0.000 0.896 115 G HN 1.860 nan 8.290 nan 0.000 0.570 116 V N 0.307 120.235 119.914 0.022 0.000 2.925 116 V HA 0.819 4.939 4.120 -0.001 0.000 0.311 116 V C 0.324 176.457 176.094 0.064 0.000 1.104 116 V CA 0.176 62.520 62.300 0.074 0.000 0.954 116 V CB 2.026 33.906 31.823 0.095 0.000 1.022 116 V HN 1.885 nan 8.190 nan 0.000 0.427 117 S N 2.065 117.845 115.700 0.132 0.000 2.570 117 S HA 0.923 5.393 4.470 -0.001 0.000 0.286 117 S C -0.844 173.815 174.600 0.098 0.000 1.099 117 S CA -0.677 57.589 58.200 0.108 0.000 0.913 117 S CB 2.188 65.473 63.200 0.142 0.000 1.085 117 S HN 0.665 nan 8.310 nan 0.000 0.480 118 S N 0.395 116.078 115.700 -0.028 0.000 2.556 118 S HA 0.725 5.195 4.470 -0.001 0.000 0.271 118 S C -1.409 172.938 174.600 -0.422 0.000 1.135 118 S CA -0.735 57.301 58.200 -0.274 0.000 0.858 118 S CB 1.751 64.810 63.200 -0.235 0.000 1.114 118 S HN 0.810 nan 8.310 nan 0.000 0.468 119 V N 2.623 122.128 119.914 -0.681 0.000 2.531 119 V HA 0.518 4.637 4.120 -0.001 0.000 0.301 119 V C -1.778 173.905 176.094 -0.685 0.000 1.034 119 V CA -0.583 61.411 62.300 -0.511 0.000 0.865 119 V CB 1.126 32.792 31.823 -0.261 0.000 0.995 119 V HN 0.904 nan 8.190 nan 0.000 0.424 120 Y N 4.732 125.067 120.300 0.059 0.000 2.376 120 Y HA 0.720 5.270 4.550 -0.001 0.000 0.340 120 Y C -0.051 175.988 175.900 0.232 0.000 0.965 120 Y CA -0.781 57.400 58.100 0.134 0.000 1.078 120 Y CB 1.745 40.319 38.460 0.191 0.000 1.193 120 Y HN 0.405 nan 8.280 nan 0.000 0.452 121 L N 2.882 124.302 121.223 0.329 0.000 2.322 121 L HA 0.629 4.969 4.340 -0.001 0.000 0.269 121 L C -1.129 176.001 176.870 0.434 0.000 1.012 121 L CA -0.952 54.034 54.840 0.243 0.000 0.815 121 L CB 1.860 43.964 42.059 0.076 0.000 1.295 121 L HN 0.820 nan 8.230 nan 0.000 0.438 122 W N -0.213 121.149 121.300 0.103 0.000 3.217 122 W HA 0.469 5.128 4.660 -0.000 0.000 0.323 122 W C -1.304 175.275 176.519 0.100 0.000 1.216 122 W CA -0.813 56.582 57.345 0.083 0.000 1.194 122 W CB 0.530 30.035 29.460 0.075 0.000 1.397 122 W HN 0.264 nan 8.180 nan 0.000 0.537 123 D N 2.962 123.496 120.400 0.223 0.000 2.382 123 D HA 0.326 4.965 4.640 -0.001 0.000 0.245 123 D C -0.081 176.291 176.300 0.119 0.000 1.120 123 D CA 0.233 54.305 54.000 0.120 0.000 0.890 123 D CB 1.568 42.422 40.800 0.090 0.000 1.201 123 D HN 0.351 nan 8.370 nan 0.000 0.433 124 L N 1.142 122.395 121.223 0.051 0.000 2.286 124 L HA 0.208 4.548 4.340 -0.001 0.000 0.265 124 L C 1.609 178.469 176.870 -0.017 0.000 1.012 124 L CA -0.991 53.869 54.840 0.034 0.000 0.818 124 L CB 1.282 43.335 42.059 -0.009 0.000 1.337 124 L HN 0.234 nan 8.230 nan 0.000 0.438 125 D N -0.344 120.027 120.400 -0.048 0.000 2.157 125 D HA -0.210 4.430 4.640 -0.001 0.000 0.191 125 D C 0.703 176.738 176.300 -0.442 0.000 1.004 125 D CA 1.943 55.817 54.000 -0.211 0.000 0.854 125 D CB 0.161 40.879 40.800 -0.136 0.000 0.936 125 D HN 0.461 nan 8.370 nan 0.000 0.446 126 H N -1.580 117.494 119.070 0.007 0.000 2.637 126 H HA 0.471 5.026 4.556 -0.001 0.000 0.245 126 H C 0.753 176.073 175.328 -0.013 0.000 1.190 126 H CA 0.138 56.186 56.048 0.001 0.000 0.934 126 H CB 1.170 30.927 29.762 -0.008 0.000 1.950 126 H HN 0.132 nan 8.280 nan 0.000 0.614 127 G N 0.530 109.361 108.800 0.051 0.000 2.435 127 G HA2 0.328 4.288 3.960 -0.001 0.000 0.228 127 G HA3 0.328 4.288 3.960 -0.001 0.000 0.228 127 G C -1.783 173.166 174.900 0.082 0.000 1.198 127 G CA -0.488 44.630 45.100 0.030 0.000 0.948 127 G HN 0.133 nan 8.290 nan 0.000 0.487 128 F N -1.394 118.417 119.950 -0.233 0.000 2.686 128 F HA 0.934 5.461 4.527 -0.001 0.000 0.311 128 F C -0.290 175.236 175.800 -0.457 0.000 1.128 128 F CA -0.900 56.913 58.000 -0.312 0.000 0.946 128 F CB 1.372 40.212 39.000 -0.268 0.000 1.336 128 F HN 1.196 nan 8.300 nan 0.000 0.457 129 A N 0.425 122.844 122.820 -0.668 0.000 2.435 129 A HA 1.036 5.356 4.320 -0.001 0.000 0.296 129 A C -0.582 176.326 177.584 -1.127 0.000 1.147 129 A CA -0.601 50.791 52.037 -1.075 0.000 0.775 129 A CB 1.401 19.537 19.000 -1.441 0.000 1.340 129 A HN 1.942 nan 8.150 nan 0.000 0.427 130 G N -1.586 106.624 108.800 -0.983 0.000 2.646 130 G HA2 0.607 4.567 3.960 -0.001 0.000 0.291 130 G HA3 0.607 4.567 3.960 -0.001 0.000 0.291 130 G C -1.944 172.833 174.900 -0.205 0.000 1.445 130 G CA -0.039 44.762 45.100 -0.499 0.000 0.814 130 G HN 1.663 nan 8.290 nan 0.000 0.495 131 V N 0.721 120.705 119.914 0.118 0.000 2.540 131 V HA 0.721 4.840 4.120 -0.001 0.000 0.302 131 V C -1.068 175.044 176.094 0.030 0.000 1.035 131 V CA -0.875 61.505 62.300 0.134 0.000 0.873 131 V CB 1.322 33.335 31.823 0.317 0.000 0.992 131 V HN 0.574 nan 8.190 nan 0.000 0.428 132 I N 7.741 128.272 120.570 -0.065 0.000 2.312 132 I HA 0.448 4.618 4.170 -0.001 0.000 0.290 132 I C -0.186 175.934 176.117 0.006 0.000 1.008 132 I CA 0.121 61.299 61.300 -0.203 0.000 1.226 132 I CB 1.325 38.949 38.000 -0.626 0.000 1.371 132 I HN 0.404 nan 8.210 nan 0.000 0.468 133 L N 7.409 128.638 121.223 0.011 0.000 2.317 133 L HA 0.676 5.016 4.340 -0.001 0.000 0.281 133 L C -0.557 176.350 176.870 0.062 0.000 1.024 133 L CA -0.583 54.306 54.840 0.081 0.000 0.810 133 L CB 1.381 43.521 42.059 0.134 0.000 1.240 133 L HN 0.449 nan 8.230 nan 0.000 0.427 134 I N 3.060 123.677 120.570 0.078 0.000 2.607 134 I HA 0.393 4.562 4.170 -0.001 0.000 0.290 134 I C -0.684 175.458 176.117 0.041 0.000 1.129 134 I CA -0.569 60.721 61.300 -0.017 0.000 1.042 134 I CB 2.452 40.330 38.000 -0.203 0.000 1.242 134 I HN 0.513 nan 8.210 nan 0.000 0.421 135 K N 5.075 125.477 120.400 0.003 0.000 2.463 135 K HA 0.605 4.924 4.320 -0.001 0.000 0.255 135 K C -1.274 175.349 176.600 0.039 0.000 0.942 135 K CA -0.754 55.586 56.287 0.087 0.000 0.814 135 K CB 1.688 34.239 32.500 0.084 0.000 1.122 135 K HN 0.436 nan 8.250 nan 0.000 0.425 136 K N 2.837 123.316 120.400 0.132 0.000 2.578 136 K HA 0.503 4.822 4.320 -0.001 0.000 0.250 136 K C -1.789 174.940 176.600 0.214 0.000 0.955 136 K CA -0.412 55.956 56.287 0.136 0.000 0.825 136 K CB 1.860 34.453 32.500 0.155 0.000 1.151 136 K HN 0.560 nan 8.250 nan 0.000 0.432 137 A N 2.860 125.773 122.820 0.156 0.000 2.306 137 A HA 0.758 5.077 4.320 -0.001 0.000 0.314 137 A C 0.362 178.025 177.584 0.131 0.000 1.164 137 A CA -0.115 52.014 52.037 0.153 0.000 0.822 137 A CB 0.911 19.975 19.000 0.107 0.000 1.130 137 A HN 0.821 nan 8.150 nan 0.000 0.496 138 G N -0.074 108.807 108.800 0.135 0.000 2.509 138 G HA2 0.450 4.409 3.960 -0.001 0.000 0.269 138 G HA3 0.450 4.409 3.960 -0.001 0.000 0.269 138 G C -0.842 174.105 174.900 0.079 0.000 1.416 138 G CA -0.521 44.642 45.100 0.105 0.000 1.052 138 G HN 0.641 nan 8.290 nan 0.000 0.542 139 D N 0.111 120.548 120.400 0.061 0.000 2.349 139 D HA 0.263 4.902 4.640 -0.001 0.000 0.266 139 D C 1.250 177.581 176.300 0.052 0.000 1.293 139 D CA 0.234 54.263 54.000 0.048 0.000 0.926 139 D CB 0.986 41.807 40.800 0.035 0.000 1.090 139 D HN 0.413 nan 8.370 nan 0.000 0.502 140 G N 1.004 109.834 108.800 0.049 0.000 3.026 140 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.208 140 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.208 140 G C 1.219 176.140 174.900 0.035 0.000 1.169 140 G CA 0.208 45.336 45.100 0.046 0.000 0.788 140 G HN 0.445 nan 8.290 nan 0.000 0.533 141 S N -0.959 114.759 115.700 0.031 0.000 2.517 141 S HA 0.278 4.748 4.470 -0.001 0.000 0.214 141 S C 0.937 175.551 174.600 0.024 0.000 0.991 141 S CA -0.214 58.000 58.200 0.024 0.000 0.906 141 S CB 0.456 63.667 63.200 0.020 0.000 0.789 141 S HN 0.250 nan 8.310 nan 0.000 0.513 142 K N 1.056 121.473 120.400 0.028 0.000 2.127 142 K HA 0.398 4.718 4.320 -0.001 0.000 0.240 142 K C 0.811 177.429 176.600 0.029 0.000 1.024 142 K CA -0.550 55.753 56.287 0.026 0.000 0.918 142 K CB 0.528 33.044 32.500 0.026 0.000 1.108 142 K HN -0.080 nan 8.250 nan 0.000 0.485 143 K N 0.355 120.771 120.400 0.026 0.000 2.044 143 K HA -0.090 4.230 4.320 -0.001 0.000 0.210 143 K C 0.311 176.935 176.600 0.039 0.000 1.049 143 K CA 1.258 57.562 56.287 0.029 0.000 0.927 143 K CB -0.068 32.446 32.500 0.024 0.000 0.713 143 K HN 0.369 nan 8.250 nan 0.000 0.443 144 I N 1.728 122.323 120.570 0.042 0.000 2.404 144 I HA 0.161 4.331 4.170 -0.001 0.000 0.293 144 I C -0.396 175.762 176.117 0.068 0.000 0.992 144 I CA -0.864 60.472 61.300 0.059 0.000 1.149 144 I CB 1.651 39.687 38.000 0.060 0.000 1.315 144 I HN 0.071 nan 8.210 nan 0.000 0.446 145 K N 4.351 124.804 120.400 0.088 0.000 2.340 145 K HA 0.904 5.224 4.320 -0.001 0.000 0.244 145 K C -0.716 175.969 176.600 0.143 0.000 0.973 145 K CA -0.793 55.553 56.287 0.100 0.000 0.828 145 K CB 2.693 35.244 32.500 0.086 0.000 1.226 145 K HN 0.669 nan 8.250 nan 0.000 0.437 146 G N -0.136 108.760 108.800 0.161 0.000 2.642 146 G HA2 0.615 4.575 3.960 -0.001 0.000 0.293 146 G HA3 0.615 4.575 3.960 -0.001 0.000 0.293 146 G C -1.736 173.313 174.900 0.248 0.000 1.341 146 G CA -0.742 44.490 45.100 0.220 0.000 0.916 146 G HN 0.738 nan 8.290 nan 0.000 0.474 147 C N 0.570 120.071 119.300 0.336 0.000 3.086 147 C HA 0.889 5.349 4.460 -0.001 0.000 0.311 147 C C -2.036 173.246 174.990 0.487 0.000 1.260 147 C CA -0.734 58.516 59.018 0.387 0.000 1.426 147 C CB 1.495 29.438 27.740 0.339 0.000 1.826 147 C HN 0.836 nan 8.230 nan 0.000 0.474 148 W N 5.067 126.514 121.300 0.245 0.000 2.715 148 W HA 0.482 5.141 4.660 -0.001 0.000 0.331 148 W C -1.742 174.884 176.519 0.178 0.000 1.031 148 W CA -0.295 57.163 57.345 0.190 0.000 1.237 148 W CB 1.584 31.182 29.460 0.229 0.000 1.378 148 W HN 0.729 nan 8.180 nan 0.000 0.454 149 D N 4.276 124.771 120.400 0.157 0.000 2.408 149 D HA 0.237 4.876 4.640 -0.001 0.000 0.243 149 D C -0.624 175.671 176.300 -0.008 0.000 1.075 149 D CA -0.291 53.818 54.000 0.182 0.000 0.832 149 D CB 2.218 43.132 40.800 0.189 0.000 1.162 149 D HN 0.015 nan 8.370 nan 0.000 0.515 150 S N 1.618 117.433 115.700 0.191 0.000 2.480 150 S HA 0.500 4.970 4.470 -0.001 0.000 0.286 150 S C 0.271 174.839 174.600 -0.052 0.000 1.180 150 S CA -0.557 57.681 58.200 0.063 0.000 1.075 150 S CB 0.870 64.275 63.200 0.342 0.000 0.996 150 S HN 0.313 nan 8.310 nan 0.000 0.487 151 I N 4.349 124.786 120.570 -0.223 0.000 2.493 151 I HA 0.279 4.449 4.170 -0.001 0.000 0.279 151 I C -0.773 175.199 176.117 -0.242 0.000 1.045 151 I CA -0.482 60.749 61.300 -0.115 0.000 1.106 151 I CB 0.955 38.960 38.000 0.007 0.000 1.216 151 I HN 0.521 nan 8.210 nan 0.000 0.459 152 H N 5.737 124.824 119.070 0.028 0.000 2.595 152 H HA 0.429 4.984 4.556 -0.001 0.000 0.313 152 H C -0.694 174.616 175.328 -0.030 0.000 1.023 152 H CA -0.588 55.449 56.048 -0.018 0.000 1.218 152 H CB 2.454 32.162 29.762 -0.089 0.000 1.403 152 H HN 0.195 nan 8.280 nan 0.000 0.477 153 V N 4.703 124.670 119.914 0.088 0.000 2.370 153 V HA 0.154 4.273 4.120 -0.001 0.000 0.283 153 V C 0.185 176.257 176.094 -0.038 0.000 1.023 153 V CA -0.660 61.650 62.300 0.017 0.000 0.857 153 V CB 1.985 33.840 31.823 0.053 0.000 0.985 153 V HN 0.419 nan 8.190 nan 0.000 0.443 154 V N 5.028 124.863 119.914 -0.131 0.000 2.555 154 V HA 0.581 4.701 4.120 -0.001 0.000 0.302 154 V C -0.329 175.588 176.094 -0.295 0.000 1.038 154 V CA -0.320 61.883 62.300 -0.160 0.000 0.887 154 V CB 1.923 33.668 31.823 -0.129 0.000 0.991 154 V HN 1.017 nan 8.190 nan 0.000 0.434 155 E N 4.473 124.521 120.200 -0.253 0.000 2.158 155 E HA 0.625 4.975 4.350 -0.001 0.000 0.271 155 E C -1.769 174.594 176.600 -0.395 0.000 0.911 155 E CA -0.582 55.619 56.400 -0.332 0.000 0.767 155 E CB 2.030 31.620 29.700 -0.183 0.000 1.120 155 E HN 0.546 nan 8.360 nan 0.000 0.405 156 V N 4.617 124.151 119.914 -0.634 0.000 2.378 156 V HA 0.265 4.385 4.120 -0.001 0.000 0.288 156 V C -0.688 175.077 176.094 -0.549 0.000 1.016 156 V CA -0.779 61.048 62.300 -0.790 0.000 0.840 156 V CB 1.457 32.445 31.823 -1.392 0.000 0.994 156 V HN 0.717 nan 8.190 nan 0.000 0.431 157 Q N 3.180 122.754 119.800 -0.377 0.000 2.394 157 Q HA 0.370 4.710 4.340 -0.001 0.000 0.259 157 Q C -0.337 175.575 176.000 -0.146 0.000 1.021 157 Q CA -0.179 55.513 55.803 -0.186 0.000 0.805 157 Q CB 1.572 30.258 28.738 -0.086 0.000 1.226 157 Q HN 0.672 nan 8.270 nan 0.000 0.476 158 E N 2.048 122.210 120.200 -0.064 0.000 2.344 158 E HA 0.066 4.415 4.350 -0.001 0.000 0.270 158 E C -0.370 176.239 176.600 0.015 0.000 1.021 158 E CA -0.204 56.210 56.400 0.022 0.000 0.887 158 E CB 0.713 30.481 29.700 0.114 0.000 0.997 158 E HN 0.112 nan 8.360 nan 0.000 0.429 159 K N 1.098 121.506 120.400 0.014 0.000 2.258 159 K HA 0.073 4.393 4.320 -0.001 0.000 0.264 159 K C 0.982 177.592 176.600 0.017 0.000 1.007 159 K CA 0.100 56.390 56.287 0.005 0.000 0.941 159 K CB 0.690 33.193 32.500 0.005 0.000 0.966 159 K HN 0.301 nan 8.250 nan 0.000 0.480 160 S N 0.381 116.083 115.700 0.003 0.000 2.380 160 S HA -0.216 4.254 4.470 -0.001 0.000 0.229 160 S C 1.698 176.309 174.600 0.018 0.000 1.043 160 S CA 1.981 60.187 58.200 0.010 0.000 1.038 160 S CB -0.387 62.810 63.200 -0.006 0.000 0.872 160 S HN 0.784 nan 8.310 nan 0.000 0.456 161 S N 0.758 116.466 115.700 0.013 0.000 2.469 161 S HA 0.092 4.561 4.470 -0.001 0.000 0.238 161 S C 1.701 176.314 174.600 0.021 0.000 0.998 161 S CA 1.120 59.329 58.200 0.015 0.000 0.957 161 S CB -0.852 62.355 63.200 0.011 0.000 0.764 161 S HN 0.969 nan 8.310 nan 0.000 0.514 162 G N 0.929 109.747 108.800 0.030 0.000 2.155 162 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.257 162 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.257 162 G C 0.814 175.729 174.900 0.025 0.000 0.983 162 G CA 0.561 45.684 45.100 0.038 0.000 0.676 162 G HN 0.552 nan 8.290 nan 0.000 0.528 163 R N -0.078 120.435 120.500 0.022 0.000 2.282 163 R HA 0.324 4.664 4.340 -0.001 0.000 0.195 163 R C 1.359 177.677 176.300 0.029 0.000 0.909 163 R CA 1.436 57.547 56.100 0.018 0.000 1.039 163 R CB 0.469 30.778 30.300 0.015 0.000 1.015 163 R HN 0.662 nan 8.270 nan 0.000 0.513 164 T N -3.185 111.393 114.554 0.041 0.000 2.896 164 T HA 0.860 5.209 4.350 -0.001 0.000 0.297 164 T C -0.869 173.866 174.700 0.058 0.000 1.108 164 T CA -0.829 61.309 62.100 0.063 0.000 1.004 164 T CB 2.342 71.245 68.868 0.059 0.000 1.159 164 T HN -0.014 nan 8.240 nan 0.000 0.499 165 A N 0.862 123.720 122.820 0.062 0.000 2.556 165 A HA 0.741 5.061 4.320 -0.001 0.000 0.294 165 A C -1.442 176.036 177.584 -0.177 0.000 1.091 165 A CA -0.864 51.113 52.037 -0.100 0.000 0.704 165 A CB 1.260 20.137 19.000 -0.205 0.000 1.300 165 A HN 1.139 nan 8.150 nan 0.000 0.406 166 H N 0.029 118.901 119.070 -0.330 0.000 2.488 166 H HA 0.646 5.201 4.556 -0.001 0.000 0.322 166 H C -1.789 173.287 175.328 -0.420 0.000 1.078 166 H CA 0.051 55.959 56.048 -0.234 0.000 1.260 166 H CB 0.507 30.192 29.762 -0.129 0.000 1.425 166 H HN 0.504 nan 8.280 nan 0.000 0.471 167 Y N 3.443 123.426 120.300 -0.528 0.000 2.364 167 Y HA 0.311 4.860 4.550 -0.001 0.000 0.340 167 Y C -0.038 175.610 175.900 -0.420 0.000 0.975 167 Y CA -0.853 57.025 58.100 -0.371 0.000 1.089 167 Y CB 1.596 39.913 38.460 -0.238 0.000 1.192 167 Y HN 0.493 nan 8.280 nan 0.000 0.454 168 K N 3.511 123.838 120.400 -0.122 0.000 2.450 168 K HA 0.557 4.877 4.320 -0.001 0.000 0.257 168 K C -1.965 174.613 176.600 -0.038 0.000 0.953 168 K CA -0.781 55.464 56.287 -0.069 0.000 0.844 168 K CB 1.044 33.533 32.500 -0.018 0.000 1.103 168 K HN 0.583 nan 8.250 nan 0.000 0.429 169 L N 3.403 124.617 121.223 -0.015 0.000 2.313 169 L HA 0.512 4.852 4.340 -0.001 0.000 0.283 169 L C -1.192 175.696 176.870 0.031 0.000 1.013 169 L CA 0.196 55.040 54.840 0.006 0.000 0.816 169 L CB 1.977 44.042 42.059 0.009 0.000 1.236 169 L HN 0.571 nan 8.230 nan 0.000 0.419 170 T N 3.187 117.767 114.554 0.043 0.000 2.791 170 T HA 0.543 4.892 4.350 -0.001 0.000 0.288 170 T C -0.570 174.165 174.700 0.058 0.000 0.999 170 T CA -0.482 61.647 62.100 0.050 0.000 0.952 170 T CB 0.943 69.842 68.868 0.052 0.000 0.938 170 T HN 0.597 nan 8.240 nan 0.000 0.444 171 S N 2.564 118.294 115.700 0.050 0.000 2.478 171 S HA 0.608 5.078 4.470 -0.001 0.000 0.312 171 S C -0.042 174.511 174.600 -0.077 0.000 1.094 171 S CA -0.813 57.382 58.200 -0.009 0.000 1.081 171 S CB 1.418 64.691 63.200 0.121 0.000 1.007 171 S HN 0.629 nan 8.310 nan 0.000 0.475 172 T N 2.682 117.147 114.554 -0.147 0.000 2.779 172 T HA 0.499 4.849 4.350 -0.001 0.000 0.280 172 T C -0.428 174.131 174.700 -0.235 0.000 0.987 172 T CA -0.470 61.543 62.100 -0.145 0.000 0.966 172 T CB 1.007 69.825 68.868 -0.082 0.000 0.933 172 T HN 0.350 nan 8.240 nan 0.000 0.442 173 V N 5.282 125.030 119.914 -0.276 0.000 2.417 173 V HA 0.475 4.595 4.120 -0.001 0.000 0.291 173 V C -0.096 175.712 176.094 -0.476 0.000 1.024 173 V CA -0.799 61.229 62.300 -0.453 0.000 0.861 173 V CB 1.424 32.855 31.823 -0.654 0.000 0.985 173 V HN 0.863 nan 8.190 nan 0.000 0.436 174 M N 6.099 125.416 119.600 -0.472 0.000 2.238 174 M HA 0.600 5.080 4.480 -0.001 0.000 0.350 174 M C -1.119 174.719 176.300 -0.770 0.000 1.138 174 M CA -0.647 54.325 55.300 -0.547 0.000 1.040 174 M CB 1.791 34.273 32.600 -0.196 0.000 1.639 174 M HN 0.436 nan 8.290 nan 0.000 0.451 175 L N 4.117 124.761 121.223 -0.965 0.000 2.381 175 L HA 0.654 4.994 4.340 -0.001 0.000 0.274 175 L C -2.306 174.175 176.870 -0.648 0.000 0.988 175 L CA -0.138 54.259 54.840 -0.739 0.000 0.824 175 L CB 1.315 42.852 42.059 -0.871 0.000 1.263 175 L HN 0.701 nan 8.230 nan 0.000 0.410 176 W N 6.554 127.901 121.300 0.079 0.000 2.619 176 W HA 0.725 5.385 4.660 -0.001 0.000 0.327 176 W C -1.291 175.319 176.519 0.152 0.000 1.027 176 W CA -0.515 56.907 57.345 0.129 0.000 1.233 176 W CB 1.484 30.997 29.460 0.088 0.000 1.370 176 W HN 0.269 nan 8.180 nan 0.000 0.453 177 L N 3.841 125.289 121.223 0.375 0.000 2.386 177 L HA 0.658 4.997 4.340 -0.001 0.000 0.271 177 L C -0.249 176.768 176.870 0.245 0.000 0.993 177 L CA -0.836 54.181 54.840 0.296 0.000 0.819 177 L CB 1.997 44.249 42.059 0.321 0.000 1.294 177 L HN 0.539 nan 8.230 nan 0.000 0.414 178 Q N 0.306 120.218 119.800 0.187 0.000 2.522 178 Q HA 0.441 4.781 4.340 -0.001 0.000 0.285 178 Q C -1.207 174.855 176.000 0.104 0.000 0.982 178 Q CA -0.851 55.037 55.803 0.142 0.000 0.805 178 Q CB 1.852 30.667 28.738 0.129 0.000 1.457 178 Q HN 0.354 nan 8.270 nan 0.000 0.394 179 T N 1.055 115.660 114.554 0.084 0.000 2.901 179 T HA 0.112 4.462 4.350 -0.001 0.000 0.301 179 T C 0.640 175.372 174.700 0.052 0.000 1.012 179 T CA 0.249 62.386 62.100 0.063 0.000 1.135 179 T CB 0.166 69.066 68.868 0.054 0.000 0.936 179 T HN 0.703 nan 8.240 nan 0.000 0.539 180 N N 2.310 121.036 118.700 0.044 0.000 2.331 180 N HA 0.017 4.756 4.740 -0.001 0.000 0.180 180 N C 0.725 176.252 175.510 0.027 0.000 1.019 180 N CA 0.592 53.662 53.050 0.034 0.000 0.881 180 N CB 0.137 38.643 38.487 0.031 0.000 0.972 180 N HN 0.478 nan 8.380 nan 0.000 0.435 181 K N 1.052 121.469 120.400 0.027 0.000 2.485 181 K HA -0.012 4.308 4.320 -0.001 0.000 0.277 181 K C -0.408 176.206 176.600 0.023 0.000 0.990 181 K CA 0.592 56.893 56.287 0.023 0.000 0.994 181 K CB 0.370 32.884 32.500 0.023 0.000 0.906 181 K HN 0.123 nan 8.250 nan 0.000 0.488 182 T N -0.381 114.184 114.554 0.018 0.000 2.883 182 T HA 0.438 4.788 4.350 -0.001 0.000 0.296 182 T C 0.870 175.578 174.700 0.013 0.000 1.117 182 T CA -0.652 61.458 62.100 0.016 0.000 1.006 182 T CB 1.783 70.659 68.868 0.013 0.000 1.191 182 T HN 0.486 nan 8.240 nan 0.000 0.508 183 G N 0.430 109.237 108.800 0.012 0.000 2.471 183 G HA2 0.126 4.086 3.960 -0.001 0.000 0.211 183 G HA3 0.126 4.086 3.960 -0.001 0.000 0.211 183 G C 0.791 175.700 174.900 0.015 0.000 1.194 183 G CA 0.348 45.457 45.100 0.014 0.000 0.816 183 G HN 0.972 nan 8.290 nan 0.000 0.545 184 S N 0.684 116.392 115.700 0.013 0.000 2.737 184 S HA 0.357 4.827 4.470 -0.001 0.000 0.315 184 S C 1.501 176.111 174.600 0.016 0.000 1.236 184 S CA 1.211 59.419 58.200 0.013 0.000 1.093 184 S CB -0.420 62.787 63.200 0.011 0.000 0.832 184 S HN 1.696 nan 8.310 nan 0.000 0.507 185 G N 3.112 111.923 108.800 0.018 0.000 2.175 185 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.244 185 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.244 185 G C 0.348 175.264 174.900 0.026 0.000 0.982 185 G CA 0.295 45.407 45.100 0.021 0.000 0.641 185 G HN 1.098 nan 8.290 nan 0.000 0.527 186 T N 0.256 114.825 114.554 0.026 0.000 2.940 186 T HA 0.502 4.851 4.350 -0.001 0.000 0.309 186 T C 0.185 174.908 174.700 0.038 0.000 1.056 186 T CA 1.071 63.190 62.100 0.032 0.000 1.137 186 T CB 0.450 69.335 68.868 0.029 0.000 0.976 186 T HN 0.851 nan 8.240 nan 0.000 0.547 187 M N 5.327 124.956 119.600 0.049 0.000 2.277 187 M HA 0.425 4.905 4.480 -0.001 0.000 0.282 187 M C -1.771 174.576 176.300 0.077 0.000 1.074 187 M CA -0.737 54.598 55.300 0.058 0.000 0.954 187 M CB 1.593 34.229 32.600 0.060 0.000 1.672 187 M HN 0.568 nan 8.290 nan 0.000 0.471 188 N N 4.974 123.723 118.700 0.081 0.000 2.480 188 N HA 0.470 5.210 4.740 -0.001 0.000 0.289 188 N C -2.505 173.071 175.510 0.110 0.000 1.073 188 N CA -0.386 52.730 53.050 0.111 0.000 0.885 188 N CB 2.111 40.660 38.487 0.104 0.000 1.421 188 N HN 0.777 nan 8.380 nan 0.000 0.503 189 L N 3.339 124.651 121.223 0.148 0.000 2.345 189 L HA 0.854 5.193 4.340 -0.001 0.000 0.274 189 L C -0.257 176.717 176.870 0.174 0.000 0.999 189 L CA -0.217 54.682 54.840 0.098 0.000 0.849 189 L CB 1.079 43.211 42.059 0.122 0.000 1.220 189 L HN 0.636 nan 8.230 nan 0.000 0.422 190 G N 1.787 110.630 108.800 0.072 0.000 2.692 190 G HA2 0.791 4.751 3.960 -0.001 0.000 0.291 190 G HA3 0.791 4.751 3.960 -0.001 0.000 0.291 190 G C -0.708 174.068 174.900 -0.207 0.000 1.423 190 G CA -0.104 45.053 45.100 0.095 0.000 0.843 190 G HN 1.111 nan 8.290 nan 0.000 0.486 191 G N -0.849 107.528 108.800 -0.704 0.000 2.291 191 G HA2 0.623 4.583 3.960 -0.001 0.000 0.249 191 G HA3 0.623 4.583 3.960 -0.001 0.000 0.249 191 G C -0.453 174.091 174.900 -0.594 0.000 1.340 191 G CA 0.832 45.603 45.100 -0.548 0.000 1.017 191 G HN 2.307 nan 8.290 nan 0.000 0.470 192 S N -1.293 114.227 115.700 -0.300 0.000 2.570 192 S HA 0.812 5.281 4.470 -0.001 0.000 0.270 192 S C -1.178 173.330 174.600 -0.152 0.000 1.149 192 S CA -0.843 57.204 58.200 -0.256 0.000 0.837 192 S CB 1.899 64.976 63.200 -0.206 0.000 1.124 192 S HN 1.084 nan 8.310 nan 0.000 0.465 193 L N 1.204 122.334 121.223 -0.156 0.000 2.354 193 L HA 0.746 5.086 4.340 -0.001 0.000 0.269 193 L C -0.564 176.246 176.870 -0.100 0.000 1.005 193 L CA -0.597 54.178 54.840 -0.107 0.000 0.819 193 L CB 2.552 44.555 42.059 -0.094 0.000 1.311 193 L HN 0.807 nan 8.230 nan 0.000 0.423 194 T N 2.180 116.697 114.554 -0.062 0.000 2.861 194 T HA 0.643 4.993 4.350 -0.001 0.000 0.287 194 T C -0.607 174.080 174.700 -0.022 0.000 1.003 194 T CA -0.805 61.269 62.100 -0.043 0.000 0.977 194 T CB 1.798 70.650 68.868 -0.026 0.000 0.996 194 T HN 0.355 nan 8.240 nan 0.000 0.448 195 R N 1.802 122.298 120.500 -0.008 0.000 2.808 195 R HA 0.548 4.887 4.340 -0.001 0.000 0.272 195 R C -0.950 175.364 176.300 0.023 0.000 0.995 195 R CA -0.851 55.254 56.100 0.009 0.000 0.917 195 R CB 2.174 32.483 30.300 0.015 0.000 1.217 195 R HN 0.640 nan 8.270 nan 0.000 0.471 196 Q N 1.175 120.989 119.800 0.024 0.000 2.365 196 Q HA 0.628 4.967 4.340 -0.001 0.000 0.269 196 Q C -0.667 175.349 176.000 0.026 0.000 1.061 196 Q CA -0.505 55.315 55.803 0.028 0.000 0.816 196 Q CB 3.073 31.827 28.738 0.027 0.000 1.325 196 Q HN 0.332 nan 8.270 nan 0.000 0.446 197 M N 1.350 120.964 119.600 0.023 0.000 2.446 197 M HA 0.425 4.904 4.480 -0.001 0.000 0.294 197 M C -1.213 175.086 176.300 -0.001 0.000 1.158 197 M CA -0.365 54.942 55.300 0.012 0.000 0.899 197 M CB 2.820 35.423 32.600 0.005 0.000 1.687 197 M HN 0.512 nan 8.290 nan 0.000 0.455 198 E N 1.745 121.943 120.200 -0.003 0.000 2.343 198 E HA 0.696 5.046 4.350 -0.001 0.000 0.270 198 E C -1.475 175.090 176.600 -0.058 0.000 0.895 198 E CA -0.939 55.433 56.400 -0.047 0.000 0.767 198 E CB 3.353 33.090 29.700 0.061 0.000 1.248 198 E HN 0.459 nan 8.360 nan 0.000 0.440 199 K N 1.755 122.049 120.400 -0.177 0.000 2.583 199 K HA 0.184 4.504 4.320 -0.001 0.000 0.260 199 K C -1.996 174.589 176.600 -0.026 0.000 0.931 199 K CA -0.575 55.683 56.287 -0.049 0.000 0.849 199 K CB 1.242 33.728 32.500 -0.022 0.000 1.347 199 K HN 0.284 nan 8.250 nan 0.000 0.425 200 D N 2.486 122.952 120.400 0.110 0.000 2.210 200 D HA 0.326 4.966 4.640 -0.001 0.000 0.249 200 D C -0.841 175.556 176.300 0.162 0.000 1.062 200 D CA 0.036 54.141 54.000 0.176 0.000 0.891 200 D CB 1.930 42.837 40.800 0.179 0.000 1.186 200 D HN 0.443 nan 8.370 nan 0.000 0.432 201 E N -0.157 120.178 120.200 0.225 0.000 2.343 201 E HA 0.255 4.604 4.350 -0.001 0.000 0.278 201 E C -1.178 175.522 176.600 0.166 0.000 0.910 201 E CA -0.605 55.905 56.400 0.185 0.000 0.757 201 E CB 1.423 31.238 29.700 0.190 0.000 1.218 201 E HN 0.075 nan 8.360 nan 0.000 0.435 202 T N 1.707 116.313 114.554 0.087 0.000 2.934 202 T HA 0.217 4.567 4.350 -0.001 0.000 0.306 202 T C -0.367 174.366 174.700 0.055 0.000 1.042 202 T CA 0.016 62.150 62.100 0.057 0.000 1.145 202 T CB 0.172 69.056 68.868 0.027 0.000 0.982 202 T HN 0.184 nan 8.240 nan 0.000 0.544 203 V N 4.306 124.237 119.914 0.028 0.000 2.378 203 V HA 0.683 4.803 4.120 -0.001 0.000 0.288 203 V C 0.045 176.110 176.094 -0.047 0.000 1.016 203 V CA -0.566 61.712 62.300 -0.036 0.000 0.840 203 V CB 1.147 32.919 31.823 -0.085 0.000 0.994 203 V HN 1.133 nan 8.190 nan 0.000 0.431 204 S N 1.808 117.475 115.700 -0.054 0.000 2.643 204 S HA 0.388 4.858 4.470 -0.001 0.000 0.270 204 S C 0.167 174.744 174.600 -0.039 0.000 1.166 204 S CA -0.718 57.460 58.200 -0.037 0.000 0.815 204 S CB 1.747 64.935 63.200 -0.020 0.000 1.139 204 S HN 0.409 nan 8.310 nan 0.000 0.472 205 D N 1.642 122.026 120.400 -0.027 0.000 2.228 205 D HA -0.084 4.555 4.640 -0.001 0.000 0.203 205 D C 1.848 178.135 176.300 -0.021 0.000 0.988 205 D CA 2.109 56.096 54.000 -0.022 0.000 0.864 205 D CB -0.313 40.479 40.800 -0.014 0.000 0.928 205 D HN 0.656 nan 8.370 nan 0.000 0.469 206 S N -1.779 113.909 115.700 -0.020 0.000 2.517 206 S HA 0.142 4.611 4.470 -0.001 0.000 0.214 206 S C 1.084 175.670 174.600 -0.023 0.000 0.991 206 S CA -0.390 57.798 58.200 -0.019 0.000 0.906 206 S CB 0.805 63.996 63.200 -0.014 0.000 0.789 206 S HN -0.042 nan 8.310 nan 0.000 0.513 207 S N 3.657 119.340 115.700 -0.028 0.000 2.235 207 S HA 0.452 4.922 4.470 -0.001 0.000 0.152 207 S C -2.830 171.742 174.600 -0.047 0.000 1.649 207 S CA -1.438 56.742 58.200 -0.033 0.000 1.277 207 S CB 0.595 63.779 63.200 -0.025 0.000 1.299 207 S HN 0.261 nan 8.310 nan 0.000 0.388 208 P HA 0.245 nan 4.420 nan 0.000 0.277 208 P C 0.881 178.177 177.300 -0.008 0.000 1.271 208 P CA -0.290 62.771 63.100 -0.065 0.000 0.795 208 P CB 0.485 32.171 31.700 -0.024 0.000 1.101 209 H N -0.007 119.147 119.070 0.140 0.000 2.321 209 H HA -0.120 4.435 4.556 -0.001 0.000 0.295 209 H C 1.901 177.311 175.328 0.137 0.000 1.102 209 H CA 1.742 57.931 56.048 0.234 0.000 1.266 209 H CB -0.718 29.267 29.762 0.371 0.000 1.363 209 H HN 0.330 nan 8.280 nan 0.000 0.492 210 I N 0.280 120.980 120.570 0.217 0.000 2.315 210 I HA -0.207 3.963 4.170 -0.001 0.000 0.248 210 I C 2.772 178.893 176.117 0.005 0.000 1.117 210 I CA 0.872 62.245 61.300 0.123 0.000 1.404 210 I CB -0.275 37.769 38.000 0.074 0.000 1.071 210 I HN 0.161 nan 8.210 nan 0.000 0.419 211 A N 1.092 123.901 122.820 -0.018 0.000 1.898 211 A HA -0.190 4.130 4.320 -0.001 0.000 0.216 211 A C 2.068 179.592 177.584 -0.100 0.000 1.181 211 A CA 1.774 53.770 52.037 -0.067 0.000 0.620 211 A CB -0.591 18.378 19.000 -0.051 0.000 0.819 211 A HN 0.388 nan 8.150 nan 0.000 0.442 212 N N 0.142 118.767 118.700 -0.125 0.000 2.142 212 N HA -0.071 4.669 4.740 -0.001 0.000 0.186 212 N C 1.638 176.930 175.510 -0.363 0.000 1.023 212 N CA 1.451 54.327 53.050 -0.291 0.000 0.852 212 N CB -0.434 37.770 38.487 -0.473 0.000 0.998 212 N HN 0.560 nan 8.380 nan 0.000 0.424 213 I N 0.663 121.091 120.570 -0.238 0.000 2.252 213 I HA -0.131 4.038 4.170 -0.001 0.000 0.245 213 I C 2.429 178.537 176.117 -0.015 0.000 1.102 213 I CA 1.073 62.302 61.300 -0.119 0.000 1.385 213 I CB -0.615 37.428 38.000 0.072 0.000 1.064 213 I HN 0.126 nan 8.210 nan 0.000 0.414 214 G N 0.793 109.585 108.800 -0.014 0.000 2.476 214 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.218 214 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.218 214 G C 1.810 176.642 174.900 -0.113 0.000 1.164 214 G CA 0.669 45.691 45.100 -0.129 0.000 0.768 214 G HN 0.288 nan 8.290 nan 0.000 0.560 215 R N -0.355 120.083 120.500 -0.102 0.000 2.081 215 R HA 0.080 4.420 4.340 -0.001 0.000 0.235 215 R C 2.701 178.952 176.300 -0.082 0.000 1.131 215 R CA 0.942 56.997 56.100 -0.074 0.000 0.960 215 R CB -0.457 29.797 30.300 -0.077 0.000 0.856 215 R HN 0.335 nan 8.270 nan 0.000 0.436 216 L N 0.082 121.232 121.223 -0.122 0.000 2.046 216 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 216 L C 2.397 179.201 176.870 -0.110 0.000 1.077 216 L CA 1.037 55.809 54.840 -0.112 0.000 0.747 216 L CB -0.401 41.574 42.059 -0.141 0.000 0.896 216 L HN 0.044 nan 8.230 nan 0.000 0.432 217 V N -0.066 119.748 119.914 -0.166 0.000 2.295 217 V HA -0.318 3.802 4.120 -0.001 0.000 0.246 217 V C 2.482 178.447 176.094 -0.215 0.000 1.049 217 V CA 2.112 64.216 62.300 -0.327 0.000 1.024 217 V CB -0.490 31.058 31.823 -0.459 0.000 0.648 217 V HN 0.531 nan 8.190 nan 0.000 0.447 218 E N 0.020 120.143 120.200 -0.128 0.000 2.058 218 E HA -0.284 4.066 4.350 -0.001 0.000 0.194 218 E C 1.866 178.464 176.600 -0.003 0.000 0.997 218 E CA 1.772 58.183 56.400 0.017 0.000 0.801 218 E CB -0.111 29.673 29.700 0.141 0.000 0.746 218 E HN 0.603 nan 8.360 nan 0.000 0.450 219 D N 0.264 120.661 120.400 -0.006 0.000 2.084 219 D HA -0.195 4.444 4.640 -0.001 0.000 0.194 219 D C 1.915 178.228 176.300 0.022 0.000 0.990 219 D CA 1.388 55.393 54.000 0.008 0.000 0.826 219 D CB -0.381 40.418 40.800 -0.002 0.000 0.971 219 D HN 0.216 nan 8.370 nan 0.000 0.453 220 M N 1.115 120.727 119.600 0.020 0.000 2.082 220 M HA -0.171 4.309 4.480 -0.001 0.000 0.258 220 M C 1.732 178.105 176.300 0.122 0.000 1.069 220 M CA 1.692 57.032 55.300 0.067 0.000 1.102 220 M CB -0.286 32.365 32.600 0.085 0.000 1.336 220 M HN -0.046 nan 8.290 nan 0.000 0.404 221 E N -0.475 119.813 120.200 0.148 0.000 2.072 221 E HA -0.189 4.161 4.350 -0.001 0.000 0.191 221 E C 1.758 178.447 176.600 0.148 0.000 0.985 221 E CA 1.203 57.749 56.400 0.243 0.000 0.801 221 E CB -0.251 29.629 29.700 0.300 0.000 0.750 221 E HN 0.584 nan 8.360 nan 0.000 0.452 222 N N 0.965 119.688 118.700 0.039 0.000 2.149 222 N HA -0.147 4.593 4.740 -0.001 0.000 0.188 222 N C 1.538 177.088 175.510 0.067 0.000 1.019 222 N CA 1.095 54.163 53.050 0.031 0.000 0.857 222 N CB -0.098 38.402 38.487 0.023 0.000 0.997 222 N HN 0.093 nan 8.380 nan 0.000 0.426 223 K N 0.342 120.783 120.400 0.067 0.000 2.031 223 K HA 0.148 4.467 4.320 -0.001 0.000 0.205 223 K C 2.005 178.645 176.600 0.067 0.000 1.049 223 K CA 0.578 56.901 56.287 0.059 0.000 0.939 223 K CB -0.006 32.523 32.500 0.048 0.000 0.717 223 K HN 0.098 nan 8.250 nan 0.000 0.438 224 I N 0.734 121.356 120.570 0.087 0.000 2.394 224 I HA -0.250 3.920 4.170 -0.001 0.000 0.251 224 I C 2.574 178.738 176.117 0.078 0.000 1.136 224 I CA 0.864 62.201 61.300 0.062 0.000 1.425 224 I CB -0.177 37.857 38.000 0.057 0.000 1.079 224 I HN 0.185 nan 8.210 nan 0.000 0.425 225 R N 0.482 121.091 120.500 0.181 0.000 2.091 225 R HA -0.212 4.128 4.340 -0.001 0.000 0.238 225 R C 2.472 178.850 176.300 0.130 0.000 1.136 225 R CA 2.028 58.272 56.100 0.239 0.000 0.959 225 R CB -0.257 30.194 30.300 0.252 0.000 0.856 225 R HN 0.214 nan 8.270 nan 0.000 0.437 226 S N -0.741 115.016 115.700 0.095 0.000 2.368 226 S HA -0.097 4.373 4.470 -0.001 0.000 0.224 226 S C 1.696 176.328 174.600 0.054 0.000 1.029 226 S CA 1.826 60.071 58.200 0.074 0.000 0.988 226 S CB -0.179 63.057 63.200 0.060 0.000 0.838 226 S HN 0.496 nan 8.310 nan 0.000 0.462 227 T N 2.745 117.320 114.554 0.035 0.000 2.777 227 T HA 0.052 4.402 4.350 -0.001 0.000 0.266 227 T C 1.749 176.443 174.700 -0.010 0.000 1.040 227 T CA 1.265 63.372 62.100 0.013 0.000 1.141 227 T CB -0.385 68.485 68.868 0.004 0.000 0.868 227 T HN 0.292 nan 8.240 nan 0.000 0.444 228 L N 1.478 122.672 121.223 -0.047 0.000 2.012 228 L HA -0.157 4.182 4.340 -0.001 0.000 0.210 228 L C 2.768 179.548 176.870 -0.151 0.000 1.073 228 L CA 1.325 56.075 54.840 -0.149 0.000 0.748 228 L CB -0.675 41.206 42.059 -0.296 0.000 0.891 228 L HN 0.390 nan 8.230 nan 0.000 0.431 229 N N 0.161 118.857 118.700 -0.007 0.000 2.061 229 N HA -0.253 4.487 4.740 -0.001 0.000 0.193 229 N C 1.690 177.258 175.510 0.097 0.000 1.030 229 N CA 1.883 55.022 53.050 0.148 0.000 0.856 229 N CB 0.057 38.675 38.487 0.219 0.000 1.023 229 N HN 0.467 nan 8.380 nan 0.000 0.424 230 E N -0.029 120.205 120.200 0.057 0.000 2.072 230 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 230 E C 2.114 178.721 176.600 0.011 0.000 0.985 230 E CA 0.736 57.165 56.400 0.048 0.000 0.801 230 E CB 0.101 29.823 29.700 0.036 0.000 0.750 230 E HN 0.387 nan 8.360 nan 0.000 0.452 231 I N 0.208 120.771 120.570 -0.012 0.000 2.193 231 I HA -0.205 3.965 4.170 -0.001 0.000 0.240 231 I C 2.163 178.221 176.117 -0.098 0.000 1.084 231 I CA 1.449 62.728 61.300 -0.036 0.000 1.365 231 I CB -1.151 36.842 38.000 -0.012 0.000 1.064 231 I HN 0.096 nan 8.210 nan 0.000 0.410 232 Y N 0.524 120.570 120.300 -0.424 0.000 2.133 232 Y HA -0.161 4.389 4.550 -0.001 0.000 0.287 232 Y C 2.462 178.048 175.900 -0.524 0.000 1.134 232 Y CA 1.776 59.483 58.100 -0.656 0.000 1.133 232 Y CB -0.836 36.875 38.460 -1.248 0.000 0.987 232 Y HN 0.034 nan 8.280 nan 0.000 0.502 233 F N -2.261 117.788 119.950 0.165 0.000 2.714 233 F HA 0.239 4.766 4.527 -0.001 0.000 0.294 233 F C 2.134 177.969 175.800 0.059 0.000 1.120 233 F CA 0.362 58.421 58.000 0.098 0.000 1.398 233 F CB -0.212 38.842 39.000 0.090 0.000 1.120 233 F HN -0.020 nan 8.300 nan 0.000 0.589 234 G N 0.075 108.958 108.800 0.138 0.000 2.729 234 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.211 234 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.211 234 G C 1.412 176.335 174.900 0.038 0.000 1.182 234 G CA 0.149 45.301 45.100 0.087 0.000 0.851 234 G HN -0.022 nan 8.290 nan 0.000 0.607 235 K N 0.853 121.254 120.400 0.002 0.000 1.985 235 K HA -0.092 4.227 4.320 -0.001 0.000 0.210 235 K C 2.784 179.361 176.600 -0.037 0.000 1.047 235 K CA 2.359 58.633 56.287 -0.022 0.000 0.932 235 K CB -1.036 31.440 32.500 -0.040 0.000 0.716 235 K HN 0.367 nan 8.250 nan 0.000 0.439 236 T N -1.107 113.403 114.554 -0.073 0.000 2.833 236 T HA -0.156 4.193 4.350 -0.001 0.000 0.269 236 T C 1.937 176.620 174.700 -0.028 0.000 1.054 236 T CA 1.553 63.604 62.100 -0.082 0.000 1.135 236 T CB -0.252 68.521 68.868 -0.158 0.000 0.869 236 T HN 0.307 nan 8.240 nan 0.000 0.466 237 K N 0.868 121.274 120.400 0.009 0.000 2.057 237 K HA -0.147 4.173 4.320 -0.001 0.000 0.206 237 K C 1.675 178.290 176.600 0.025 0.000 1.050 237 K CA 1.733 58.043 56.287 0.039 0.000 0.935 237 K CB -0.243 32.307 32.500 0.083 0.000 0.715 237 K HN 0.289 nan 8.250 nan 0.000 0.439 238 D N 0.785 121.195 120.400 0.018 0.000 2.178 238 D HA -0.099 4.540 4.640 -0.001 0.000 0.202 238 D C 1.897 178.198 176.300 0.002 0.000 0.974 238 D CA 0.827 54.834 54.000 0.012 0.000 0.841 238 D CB -0.042 40.764 40.800 0.010 0.000 0.953 238 D HN 0.296 nan 8.370 nan 0.000 0.478 239 I N 0.304 120.870 120.570 -0.007 0.000 2.163 239 I HA -0.234 3.936 4.170 -0.001 0.000 0.240 239 I C 2.427 178.540 176.117 -0.007 0.000 1.081 239 I CA 0.593 61.886 61.300 -0.013 0.000 1.353 239 I CB -0.275 37.710 38.000 -0.026 0.000 1.054 239 I HN -0.128 nan 8.210 nan 0.000 0.407 240 V N 1.406 121.317 119.914 -0.004 0.000 2.250 240 V HA -0.346 3.774 4.120 -0.001 0.000 0.250 240 V C 2.132 178.230 176.094 0.007 0.000 1.060 240 V CA 2.257 64.558 62.300 0.002 0.000 1.030 240 V CB -0.928 30.901 31.823 0.010 0.000 0.643 240 V HN 0.470 nan 8.190 nan 0.000 0.445 241 N N 0.635 119.341 118.700 0.010 0.000 2.272 241 N HA -0.102 4.638 4.740 -0.001 0.000 0.185 241 N C 1.631 177.145 175.510 0.007 0.000 1.014 241 N CA 1.460 54.517 53.050 0.011 0.000 0.870 241 N CB -0.463 38.033 38.487 0.015 0.000 0.975 241 N HN 0.568 nan 8.380 nan 0.000 0.433 242 G N -0.616 108.186 108.800 0.004 0.000 3.042 242 G HA2 0.195 4.155 3.960 -0.001 0.000 0.212 242 G HA3 0.195 4.155 3.960 -0.001 0.000 0.212 242 G C 0.634 175.534 174.900 0.001 0.000 1.166 242 G CA -0.224 44.877 45.100 0.002 0.000 0.767 242 G HN 0.106 nan 8.290 nan 0.000 0.546 243 L N 0.000 121.223 121.223 0.001 0.000 2.949 243 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 243 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 243 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 243 L HN 0.000 nan 8.230 nan 0.000 0.502