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 2h4f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKMKEFLDLL NESRLTVTLT GAGISTPSGI PDFRGPXXXX XXYSQNVFDI DATA SEQUENCE DFFYSHPEEF YRFAKEGIFP MLQAKPNLAH VLLAKLEEKG LIEAVITQNI DATA SEQUENCE DRLHQRAGSK KVIELHGNVE EYYCVRCEKK YTVEDVIKKL ESSDVPLCDD DATA SEQUENCE CNSLIRPNIV FFGENLPQDA LREAIGLSSR ASLMIVLGSS LVVYPAAELP DATA SEQUENCE LITVRSGGKL VIVNLGETPF DDIATLKYNM DVVEFARRVM EEGGIS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.410 176.300 0.183 0.000 1.140 1 M CA 0.000 55.407 55.300 0.177 0.000 0.988 1 M CB 0.000 32.785 32.600 0.308 0.000 1.302 2 K N 1.337 121.871 120.400 0.223 0.000 2.285 2 K HA 0.376 4.695 4.320 -0.003 0.000 0.286 2 K C 0.277 177.042 176.600 0.276 0.000 1.072 2 K CA 0.064 56.464 56.287 0.189 0.000 0.913 2 K CB 0.637 33.215 32.500 0.130 0.000 1.067 2 K HN 0.537 nan 8.250 nan 0.000 0.479 3 M N 2.956 122.657 119.600 0.167 0.000 2.492 3 M HA 0.015 4.493 4.480 -0.003 0.000 0.255 3 M C 1.474 177.887 176.300 0.188 0.000 1.139 3 M CA 0.734 56.126 55.300 0.154 0.000 1.096 3 M CB -0.397 32.206 32.600 0.005 0.000 1.360 3 M HN 0.656 nan 8.290 nan 0.000 0.480 4 K N 1.326 121.807 120.400 0.135 0.000 2.032 4 K HA -0.216 4.103 4.320 -0.003 0.000 0.209 4 K C 1.606 178.275 176.600 0.114 0.000 1.048 4 K CA 1.866 58.211 56.287 0.097 0.000 0.927 4 K CB 0.196 32.735 32.500 0.065 0.000 0.712 4 K HN 0.094 nan 8.250 nan 0.000 0.441 5 E N 0.119 120.413 120.200 0.156 0.000 2.070 5 E HA -0.210 4.139 4.350 -0.003 0.000 0.197 5 E C 1.633 178.352 176.600 0.197 0.000 1.004 5 E CA 1.637 58.132 56.400 0.158 0.000 0.805 5 E CB -0.374 29.428 29.700 0.172 0.000 0.744 5 E HN 0.366 nan 8.360 nan 0.000 0.451 6 F N 0.723 120.781 119.950 0.180 0.000 2.075 6 F HA -0.147 4.344 4.527 -0.061 0.000 0.297 6 F C 1.788 177.634 175.800 0.076 0.000 1.113 6 F CA 1.381 59.482 58.000 0.167 0.000 1.218 6 F CB -0.290 38.814 39.000 0.172 0.000 0.984 6 F HN -0.046 nan 8.300 nan 0.000 0.472 7 L N -0.044 121.138 121.223 -0.069 0.000 2.083 7 L HA -0.221 4.117 4.340 -0.003 0.000 0.209 7 L C 2.209 178.976 176.870 -0.172 0.000 1.083 7 L CA 1.334 56.067 54.840 -0.179 0.000 0.752 7 L CB -0.910 41.137 42.059 -0.020 0.000 0.899 7 L HN 0.109 nan 8.230 nan 0.000 0.433 8 D N 0.304 120.653 120.400 -0.085 0.000 2.092 8 D HA -0.171 4.468 4.640 -0.003 0.000 0.193 8 D C 2.410 178.649 176.300 -0.101 0.000 0.994 8 D CA 1.254 55.215 54.000 -0.065 0.000 0.828 8 D CB -0.258 40.532 40.800 -0.016 0.000 0.963 8 D HN 0.239 nan 8.370 nan 0.000 0.450 9 L N 0.101 121.252 121.223 -0.120 0.000 2.042 9 L HA -0.196 4.143 4.340 -0.003 0.000 0.210 9 L C 2.507 179.257 176.870 -0.199 0.000 1.076 9 L CA 0.592 55.355 54.840 -0.127 0.000 0.749 9 L CB -0.384 41.625 42.059 -0.083 0.000 0.893 9 L HN 0.084 nan 8.230 nan 0.000 0.432 10 L N 0.086 121.089 121.223 -0.366 0.000 2.046 10 L HA -0.177 4.162 4.340 -0.003 0.000 0.208 10 L C 2.264 179.022 176.870 -0.187 0.000 1.077 10 L CA 1.748 56.378 54.840 -0.349 0.000 0.747 10 L CB -0.677 41.048 42.059 -0.556 0.000 0.896 10 L HN 0.255 nan 8.230 nan 0.000 0.432 11 N N -0.283 118.321 118.700 -0.159 0.000 2.331 11 N HA -0.144 4.594 4.740 -0.003 0.000 0.180 11 N C 1.551 177.018 175.510 -0.071 0.000 1.019 11 N CA 1.100 54.093 53.050 -0.096 0.000 0.881 11 N CB -0.029 38.411 38.487 -0.078 0.000 0.972 11 N HN 0.540 nan 8.380 nan 0.000 0.435 12 E N 0.022 120.178 120.200 -0.073 0.000 2.442 12 E HA 0.059 4.407 4.350 -0.003 0.000 0.195 12 E C 0.183 176.756 176.600 -0.046 0.000 1.030 12 E CA -0.119 56.250 56.400 -0.050 0.000 0.869 12 E CB 0.315 29.990 29.700 -0.042 0.000 0.857 12 E HN 0.013 nan 8.360 nan 0.000 0.505 13 S N 0.297 115.963 115.700 -0.057 0.000 2.548 13 S HA 0.127 4.595 4.470 -0.003 0.000 0.277 13 S C 0.987 175.565 174.600 -0.037 0.000 1.315 13 S CA -0.476 57.697 58.200 -0.046 0.000 1.050 13 S CB 0.781 63.948 63.200 -0.054 0.000 0.918 13 S HN 0.125 nan 8.310 nan 0.000 0.497 14 R N 2.704 123.187 120.500 -0.029 0.000 2.127 14 R HA 0.304 4.642 4.340 -0.003 0.000 0.217 14 R C 0.101 176.387 176.300 -0.024 0.000 1.074 14 R CA 0.487 56.573 56.100 -0.024 0.000 0.991 14 R CB -0.029 30.259 30.300 -0.020 0.000 0.895 14 R HN 0.570 nan 8.270 nan 0.000 0.450 15 L N 1.066 122.275 121.223 -0.024 0.000 2.476 15 L HA 0.340 4.678 4.340 -0.003 0.000 0.269 15 L C -1.534 175.322 176.870 -0.024 0.000 0.965 15 L CA -0.281 54.544 54.840 -0.024 0.000 0.845 15 L CB 2.553 44.599 42.059 -0.022 0.000 1.259 15 L HN -0.095 nan 8.230 nan 0.000 0.403 16 T N 3.628 118.168 114.554 -0.024 0.000 2.824 16 T HA 0.555 4.903 4.350 -0.003 0.000 0.282 16 T C -1.027 173.662 174.700 -0.019 0.000 0.993 16 T CA -0.323 61.766 62.100 -0.019 0.000 0.967 16 T CB 2.219 71.077 68.868 -0.017 0.000 0.960 16 T HN 0.334 nan 8.240 nan 0.000 0.441 17 V N 3.264 123.166 119.914 -0.020 0.000 3.001 17 V HA 0.891 5.010 4.120 -0.003 0.000 0.314 17 V C -0.526 175.551 176.094 -0.029 0.000 1.099 17 V CA -0.528 61.752 62.300 -0.033 0.000 0.989 17 V CB 2.421 34.216 31.823 -0.047 0.000 1.040 17 V HN 1.099 nan 8.190 nan 0.000 0.434 18 T N 3.370 117.894 114.554 -0.050 0.000 2.887 18 T HA 0.742 5.090 4.350 -0.003 0.000 0.288 18 T C -1.065 173.578 174.700 -0.094 0.000 1.021 18 T CA -0.635 61.432 62.100 -0.055 0.000 1.000 18 T CB 1.580 70.420 68.868 -0.046 0.000 1.034 18 T HN 0.815 nan 8.240 nan 0.000 0.467 19 L N 2.667 123.836 121.223 -0.091 0.000 2.356 19 L HA 0.765 5.104 4.340 -0.003 0.000 0.277 19 L C -0.155 176.660 176.870 -0.092 0.000 0.996 19 L CA -0.054 54.719 54.840 -0.111 0.000 0.822 19 L CB 1.886 43.872 42.059 -0.121 0.000 1.256 19 L HN 1.145 nan 8.230 nan 0.000 0.413 20 T N 1.378 115.885 114.554 -0.079 0.000 2.908 20 T HA 0.974 5.323 4.350 -0.003 0.000 0.290 20 T C -0.100 174.581 174.700 -0.032 0.000 1.034 20 T CA -0.190 61.902 62.100 -0.014 0.000 1.010 20 T CB 1.781 70.737 68.868 0.147 0.000 1.068 20 T HN 0.868 nan 8.240 nan 0.000 0.481 21 G N -0.390 108.387 108.800 -0.038 0.000 3.176 21 G HA2 0.630 4.588 3.960 -0.003 0.000 0.272 21 G HA3 0.630 4.588 3.960 -0.003 0.000 0.272 21 G C 0.908 175.767 174.900 -0.068 0.000 1.349 21 G CA -0.402 44.657 45.100 -0.068 0.000 0.953 21 G HN 1.022 nan 8.290 nan 0.000 0.559 22 A N -0.854 121.902 122.820 -0.106 0.000 2.076 22 A HA 0.116 4.434 4.320 -0.003 0.000 0.220 22 A C 2.440 179.984 177.584 -0.067 0.000 1.160 22 A CA 2.430 54.400 52.037 -0.112 0.000 0.653 22 A CB -0.899 17.991 19.000 -0.184 0.000 0.801 22 A HN 1.281 nan 8.150 nan 0.000 0.455 23 G N -0.386 108.380 108.800 -0.058 0.000 2.448 23 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.219 23 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.219 23 G C 1.441 176.300 174.900 -0.068 0.000 1.127 23 G CA 0.904 45.975 45.100 -0.048 0.000 0.766 23 G HN 0.527 nan 8.290 nan 0.000 0.552 24 I N 0.257 120.773 120.570 -0.090 0.000 2.830 24 I HA -0.027 4.141 4.170 -0.003 0.000 0.263 24 I C 1.939 177.937 176.117 -0.198 0.000 1.230 24 I CA 0.683 61.880 61.300 -0.172 0.000 1.480 24 I CB 0.292 38.175 38.000 -0.195 0.000 1.095 24 I HN 0.085 nan 8.210 nan 0.000 0.455 25 S N -0.877 114.792 115.700 -0.052 0.000 2.523 25 S HA -0.025 4.443 4.470 -0.003 0.000 0.217 25 S C 1.765 176.385 174.600 0.032 0.000 0.996 25 S CA 0.723 58.959 58.200 0.060 0.000 0.921 25 S CB 0.164 63.404 63.200 0.067 0.000 0.829 25 S HN 0.619 nan 8.310 nan 0.000 0.495 26 T N 1.479 116.033 114.554 0.001 0.000 2.759 26 T HA -0.046 4.302 4.350 -0.003 0.000 0.269 26 T C -0.896 173.813 174.700 0.015 0.000 1.042 26 T CA 1.244 63.350 62.100 0.010 0.000 1.140 26 T CB -1.845 67.028 68.868 0.008 0.000 0.864 26 T HN 0.245 nan 8.240 nan 0.000 0.455 27 P HA 0.125 nan 4.420 nan 0.000 0.225 27 P C 1.240 178.558 177.300 0.030 0.000 1.148 27 P CA 0.706 63.813 63.100 0.013 0.000 0.779 27 P CB -0.155 31.544 31.700 -0.002 0.000 0.780 28 S N -1.557 114.173 115.700 0.050 0.000 2.575 28 S HA 0.311 4.779 4.470 -0.003 0.000 0.215 28 S C 1.531 176.149 174.600 0.030 0.000 0.966 28 S CA 0.567 58.798 58.200 0.051 0.000 0.911 28 S CB -0.540 62.706 63.200 0.078 0.000 0.780 28 S HN 0.330 nan 8.310 nan 0.000 0.514 29 G N 1.665 110.482 108.800 0.028 0.000 2.141 29 G HA2 -0.220 3.739 3.960 -0.003 0.000 0.242 29 G HA3 -0.220 3.739 3.960 -0.003 0.000 0.242 29 G C -0.030 174.887 174.900 0.027 0.000 0.982 29 G CA -0.304 44.811 45.100 0.025 0.000 0.662 29 G HN 0.515 nan 8.290 nan 0.000 0.527 30 I N 2.129 122.715 120.570 0.027 0.000 2.312 30 I HA 0.314 4.482 4.170 -0.003 0.000 0.290 30 I C -1.932 174.208 176.117 0.040 0.000 1.008 30 I CA -2.377 58.941 61.300 0.030 0.000 1.226 30 I CB 1.513 39.523 38.000 0.016 0.000 1.371 30 I HN -0.135 nan 8.210 nan 0.000 0.468 31 P HA 0.091 nan 4.420 nan 0.000 0.271 31 P C -0.926 176.431 177.300 0.094 0.000 1.216 31 P CA -0.286 62.868 63.100 0.089 0.000 0.776 31 P CB 0.463 32.240 31.700 0.128 0.000 0.881 32 D N 1.344 121.792 120.400 0.082 0.000 2.447 32 D HA 0.078 4.716 4.640 -0.003 0.000 0.265 32 D C 0.831 177.279 176.300 0.247 0.000 1.250 32 D CA -0.136 53.900 54.000 0.060 0.000 1.046 32 D CB 0.032 40.850 40.800 0.030 0.000 1.095 32 D HN 0.284 nan 8.370 nan 0.000 0.555 33 F N -0.841 119.138 119.950 0.047 0.000 2.220 33 F HA 0.075 4.601 4.527 -0.001 0.000 0.290 33 F C 1.439 177.260 175.800 0.035 0.000 1.080 33 F CA -0.011 58.019 58.000 0.050 0.000 1.318 33 F CB 0.239 39.269 39.000 0.049 0.000 1.063 33 F HN 0.211 nan 8.300 nan 0.000 0.498 34 R N 0.366 121.008 120.500 0.237 0.000 2.832 34 R HA 0.673 5.011 4.340 -0.003 0.000 0.271 34 R C -0.624 175.729 176.300 0.089 0.000 0.996 34 R CA -0.207 55.971 56.100 0.130 0.000 0.977 34 R CB 1.845 32.209 30.300 0.106 0.000 1.168 34 R HN 0.143 nan 8.270 nan 0.000 0.482 35 G N 1.938 110.776 108.800 0.063 0.000 3.434 35 G HA2 -0.081 3.877 3.960 -0.003 0.000 0.686 35 G HA3 -0.081 3.877 3.960 -0.003 0.000 0.686 35 G C -2.351 172.579 174.900 0.051 0.000 1.099 35 G CA -0.945 44.184 45.100 0.048 0.000 0.931 35 G HN 0.567 nan 8.290 nan 0.000 0.520 44 S N 1.544 117.277 115.700 0.055 0.000 4.027 44 S HA 0.107 4.576 4.470 -0.003 0.000 0.188 44 S C 0.004 174.472 174.600 -0.220 0.000 1.230 44 S CA -0.410 57.772 58.200 -0.030 0.000 0.920 44 S CB -0.498 62.767 63.200 0.107 0.000 1.577 44 S HN 0.481 nan 8.310 nan 0.000 0.445 45 Q N 1.884 121.546 119.800 -0.230 0.000 2.631 45 Q HA 0.103 4.442 4.340 -0.003 0.000 0.184 45 Q C 0.486 176.239 176.000 -0.410 0.000 1.157 45 Q CA -0.299 55.283 55.803 -0.368 0.000 1.241 45 Q CB -0.036 28.521 28.738 -0.302 0.000 1.343 45 Q HN 0.622 nan 8.270 nan 0.000 0.671 46 N N 1.248 119.724 118.700 -0.372 0.000 3.024 46 N HA -0.180 4.558 4.740 -0.003 0.000 0.296 46 N C 1.094 176.271 175.510 -0.555 0.000 1.053 46 N CA 0.343 53.172 53.050 -0.369 0.000 0.866 46 N CB -0.338 37.995 38.487 -0.257 0.000 0.929 46 N HN 0.384 nan 8.380 nan 0.000 0.619 47 V N -1.950 117.434 119.914 -0.882 0.000 2.764 47 V HA -0.227 3.891 4.120 -0.003 0.000 0.261 47 V C 1.358 177.244 176.094 -0.347 0.000 1.108 47 V CA 1.509 63.226 62.300 -0.970 0.000 1.129 47 V CB -0.749 30.322 31.823 -1.254 0.000 0.701 47 V HN 0.319 nan 8.190 nan 0.000 0.495 48 F N 0.133 120.089 119.950 0.010 0.000 2.693 48 F HA 0.375 4.901 4.527 -0.001 0.000 0.303 48 F C 0.737 176.862 175.800 0.542 0.000 1.097 48 F CA -0.863 57.337 58.000 0.334 0.000 1.330 48 F CB -0.208 39.000 39.000 0.347 0.000 1.067 48 F HN 0.156 nan 8.300 nan 0.000 0.565 49 D N 0.453 121.128 120.400 0.460 0.000 2.308 49 D HA 0.044 4.683 4.640 -0.003 0.000 0.251 49 D C 1.565 178.048 176.300 0.305 0.000 1.127 49 D CA -0.025 54.212 54.000 0.396 0.000 0.876 49 D CB 1.407 42.345 40.800 0.230 0.000 1.176 49 D HN -0.012 nan 8.370 nan 0.000 0.446 50 I N 2.401 123.087 120.570 0.193 0.000 2.264 50 I HA -0.279 3.889 4.170 -0.003 0.000 0.248 50 I C 1.323 177.378 176.117 -0.103 0.000 1.111 50 I CA 1.760 62.966 61.300 -0.157 0.000 1.382 50 I CB -0.255 37.718 38.000 -0.045 0.000 1.060 50 I HN 0.400 nan 8.210 nan 0.000 0.418 51 D N -1.377 119.072 120.400 0.083 0.000 2.289 51 D HA -0.205 4.433 4.640 -0.003 0.000 0.207 51 D C 2.066 178.401 176.300 0.058 0.000 0.966 51 D CA 0.559 54.617 54.000 0.096 0.000 0.868 51 D CB -0.753 40.106 40.800 0.099 0.000 0.943 51 D HN 0.398 nan 8.370 nan 0.000 0.514 52 F N 0.533 120.482 119.950 -0.002 0.000 2.102 52 F HA -0.119 4.406 4.527 -0.002 0.000 0.298 52 F C 1.840 177.612 175.800 -0.045 0.000 1.105 52 F CA 0.992 59.013 58.000 0.034 0.000 1.239 52 F CB -0.208 38.847 39.000 0.092 0.000 0.991 52 F HN -0.028 nan 8.300 nan 0.000 0.474 53 F N -0.092 119.776 119.950 -0.137 0.000 2.102 53 F HA -0.255 4.271 4.527 -0.002 0.000 0.298 53 F C 1.915 177.445 175.800 -0.451 0.000 1.105 53 F CA 1.769 59.487 58.000 -0.470 0.000 1.239 53 F CB -0.985 37.261 39.000 -1.256 0.000 0.991 53 F HN -0.002 nan 8.300 nan 0.000 0.474 54 Y N 0.069 120.162 120.300 -0.346 0.000 2.314 54 Y HA -0.100 4.449 4.550 -0.003 0.000 0.293 54 Y C 2.802 178.450 175.900 -0.419 0.000 1.129 54 Y CA 1.207 59.077 58.100 -0.385 0.000 1.201 54 Y CB -1.273 37.076 38.460 -0.185 0.000 0.999 54 Y HN 0.034 nan 8.280 nan 0.000 0.541 55 S N -1.501 114.002 115.700 -0.328 0.000 2.387 55 S HA -0.083 4.386 4.470 -0.003 0.000 0.226 55 S C 0.319 174.389 174.600 -0.883 0.000 1.026 55 S CA 1.056 58.886 58.200 -0.616 0.000 0.972 55 S CB -0.155 62.584 63.200 -0.769 0.000 0.814 55 S HN 0.460 nan 8.310 nan 0.000 0.477 56 H N -0.292 118.488 119.070 -0.484 0.000 2.597 56 H HA 0.240 4.795 4.556 -0.003 0.000 0.225 56 H C -2.274 172.823 175.328 -0.386 0.000 1.422 56 H CA -1.606 54.155 56.048 -0.477 0.000 1.335 56 H CB 0.462 29.767 29.762 -0.762 0.000 1.783 56 H HN 0.247 nan 8.280 nan 0.000 0.513 57 P HA -0.178 nan 4.420 nan 0.000 0.218 57 P C 1.587 178.972 177.300 0.143 0.000 1.149 57 P CA 1.170 64.091 63.100 -0.298 0.000 0.817 57 P CB 0.502 31.945 31.700 -0.427 0.000 0.785 58 E N 0.749 121.026 120.200 0.129 0.000 2.160 58 E HA -0.219 4.130 4.350 -0.003 0.000 0.195 58 E C 1.567 178.300 176.600 0.221 0.000 0.991 58 E CA 1.317 57.835 56.400 0.196 0.000 0.810 58 E CB -0.846 28.920 29.700 0.110 0.000 0.742 58 E HN 0.190 nan 8.360 nan 0.000 0.466 59 E N 0.407 120.721 120.200 0.190 0.000 2.072 59 E HA -0.066 4.282 4.350 -0.003 0.000 0.190 59 E C 1.869 178.677 176.600 0.347 0.000 0.982 59 E CA 0.614 57.170 56.400 0.259 0.000 0.803 59 E CB -0.680 29.168 29.700 0.246 0.000 0.755 59 E HN 0.362 nan 8.360 nan 0.000 0.453 60 F N 0.633 120.746 119.950 0.271 0.000 2.095 60 F HA -0.281 4.244 4.527 -0.004 0.000 0.298 60 F C 1.990 177.834 175.800 0.073 0.000 1.104 60 F CA 1.486 59.607 58.000 0.202 0.000 1.232 60 F CB -0.373 38.753 39.000 0.211 0.000 0.987 60 F HN 0.004 nan 8.300 nan 0.000 0.475 61 Y N 0.119 120.555 120.300 0.227 0.000 2.373 61 Y HA -0.027 4.522 4.550 -0.003 0.000 0.293 61 Y C 2.657 178.532 175.900 -0.041 0.000 1.129 61 Y CA 1.279 59.428 58.100 0.083 0.000 1.226 61 Y CB -0.720 37.896 38.460 0.259 0.000 1.000 61 Y HN 0.043 nan 8.280 nan 0.000 0.549 62 R N -0.251 120.340 120.500 0.151 0.000 2.073 62 R HA -0.219 4.119 4.340 -0.003 0.000 0.234 62 R C 2.218 178.473 176.300 -0.074 0.000 1.134 62 R CA 1.810 57.977 56.100 0.111 0.000 0.952 62 R CB -0.750 29.676 30.300 0.210 0.000 0.850 62 R HN 0.358 nan 8.270 nan 0.000 0.433 63 F N 1.260 120.928 119.950 -0.469 0.000 2.126 63 F HA -0.189 4.335 4.527 -0.004 0.000 0.299 63 F C 2.074 177.388 175.800 -0.811 0.000 1.096 63 F CA 1.637 58.980 58.000 -1.095 0.000 1.255 63 F CB -0.550 37.756 39.000 -1.157 0.000 0.997 63 F HN 0.118 nan 8.300 nan 0.000 0.479 64 A N 1.183 123.460 122.820 -0.904 0.000 1.917 64 A HA -0.238 4.080 4.320 -0.003 0.000 0.219 64 A C 2.256 179.231 177.584 -1.014 0.000 1.182 64 A CA 1.960 53.320 52.037 -1.127 0.000 0.633 64 A CB -0.701 17.640 19.000 -1.099 0.000 0.819 64 A HN 0.435 nan 8.150 nan 0.000 0.448 65 K N -0.540 119.560 120.400 -0.500 0.000 2.074 65 K HA -0.196 4.122 4.320 -0.003 0.000 0.209 65 K C 2.143 178.640 176.600 -0.171 0.000 1.048 65 K CA 2.009 58.236 56.287 -0.099 0.000 0.926 65 K CB -0.742 31.779 32.500 0.035 0.000 0.713 65 K HN 0.717 nan 8.250 nan 0.000 0.444 66 E N 0.719 120.724 120.200 -0.325 0.000 2.075 66 E HA 0.018 4.366 4.350 -0.003 0.000 0.190 66 E C 2.072 178.410 176.600 -0.437 0.000 0.969 66 E CA 1.119 57.352 56.400 -0.277 0.000 0.815 66 E CB -0.704 28.914 29.700 -0.136 0.000 0.776 66 E HN 0.466 nan 8.360 nan 0.000 0.457 67 G N -1.203 107.037 108.800 -0.933 0.000 3.044 67 G HA2 0.363 4.321 3.960 -0.003 0.000 0.223 67 G HA3 0.363 4.321 3.960 -0.003 0.000 0.223 67 G C 1.390 175.926 174.900 -0.607 0.000 1.123 67 G CA 0.548 45.097 45.100 -0.919 0.000 0.765 67 G HN 0.388 nan 8.290 nan 0.000 0.546 68 I N -1.187 119.009 120.570 -0.624 0.000 3.739 68 I HA 0.229 4.397 4.170 -0.003 0.000 0.272 68 I C 1.760 177.813 176.117 -0.105 0.000 1.167 68 I CA -0.089 61.015 61.300 -0.325 0.000 1.386 68 I CB 0.153 37.917 38.000 -0.393 0.000 1.490 68 I HN -0.069 nan 8.210 nan 0.000 0.452 69 F N 1.878 121.796 119.950 -0.053 0.000 2.126 69 F HA -0.064 4.461 4.527 -0.004 0.000 0.299 69 F C -0.470 175.321 175.800 -0.015 0.000 1.096 69 F CA 1.016 59.014 58.000 -0.004 0.000 1.255 69 F CB -2.651 36.342 39.000 -0.012 0.000 0.997 69 F HN 0.061 nan 8.300 nan 0.000 0.479 70 P HA -0.182 nan 4.420 nan 0.000 0.221 70 P C 1.770 179.096 177.300 0.043 0.000 1.145 70 P CA 1.451 64.584 63.100 0.055 0.000 0.795 70 P CB -0.352 31.352 31.700 0.006 0.000 0.775 71 M N -1.733 117.891 119.600 0.040 0.000 2.419 71 M HA -0.178 4.301 4.480 -0.003 0.000 0.260 71 M C 1.809 178.133 176.300 0.040 0.000 1.073 71 M CA 1.458 56.779 55.300 0.034 0.000 1.056 71 M CB -0.833 31.792 32.600 0.042 0.000 1.394 71 M HN 0.032 nan 8.290 nan 0.000 0.444 72 L N -0.258 121.007 121.223 0.071 0.000 2.056 72 L HA -0.219 4.119 4.340 -0.003 0.000 0.207 72 L C 2.562 179.450 176.870 0.030 0.000 1.078 72 L CA 1.089 55.966 54.840 0.062 0.000 0.749 72 L CB -0.620 41.488 42.059 0.082 0.000 0.901 72 L HN 0.365 nan 8.230 nan 0.000 0.433 73 Q N 0.077 119.893 119.800 0.028 0.000 2.436 73 Q HA 0.085 4.423 4.340 -0.003 0.000 0.209 73 Q C 0.880 176.882 176.000 0.003 0.000 0.965 73 Q CA 0.540 56.352 55.803 0.014 0.000 0.910 73 Q CB -0.462 28.287 28.738 0.017 0.000 0.980 73 Q HN 0.399 nan 8.270 nan 0.000 0.491 74 A N 1.758 124.576 122.820 -0.003 0.000 2.462 74 A HA 0.207 4.525 4.320 -0.003 0.000 0.243 74 A C -0.041 177.522 177.584 -0.035 0.000 1.076 74 A CA -0.002 52.026 52.037 -0.015 0.000 0.773 74 A CB 0.291 19.279 19.000 -0.021 0.000 1.010 74 A HN 0.068 nan 8.150 nan 0.000 0.493 75 K N 2.785 123.168 120.400 -0.029 0.000 2.164 75 K HA 0.472 4.790 4.320 -0.003 0.000 0.258 75 K C -2.705 173.866 176.600 -0.049 0.000 0.951 75 K CA -1.915 54.351 56.287 -0.035 0.000 0.844 75 K CB 1.406 33.900 32.500 -0.010 0.000 1.099 75 K HN 0.488 nan 8.250 nan 0.000 0.435 76 P HA -0.054 nan 4.420 nan 0.000 0.269 76 P C -1.181 176.191 177.300 0.120 0.000 1.209 76 P CA -0.137 62.915 63.100 -0.079 0.000 0.776 76 P CB 0.400 32.039 31.700 -0.101 0.000 0.876 77 N N 1.501 120.411 118.700 0.350 0.000 2.563 77 N HA 0.190 4.929 4.740 -0.003 0.000 0.288 77 N C 0.823 176.394 175.510 0.103 0.000 1.246 77 N CA -0.841 52.304 53.050 0.159 0.000 0.946 77 N CB -0.315 38.228 38.487 0.094 0.000 1.213 77 N HN 0.101 nan 8.380 nan 0.000 0.578 78 L N -0.537 120.710 121.223 0.039 0.000 2.079 78 L HA -0.002 4.336 4.340 -0.003 0.000 0.210 78 L C 2.098 178.974 176.870 0.009 0.000 1.081 78 L CA 2.096 56.949 54.840 0.020 0.000 0.752 78 L CB -1.216 40.844 42.059 0.001 0.000 0.896 78 L HN 0.812 nan 8.230 nan 0.000 0.433 79 A N -1.497 121.302 122.820 -0.035 0.000 1.898 79 A HA -0.233 4.086 4.320 -0.003 0.000 0.216 79 A C 2.054 179.610 177.584 -0.047 0.000 1.181 79 A CA 1.713 53.717 52.037 -0.056 0.000 0.620 79 A CB -0.954 17.973 19.000 -0.122 0.000 0.819 79 A HN 0.654 nan 8.150 nan 0.000 0.442 80 H N -0.956 118.128 119.070 0.024 0.000 2.352 80 H HA -0.091 4.463 4.556 -0.003 0.000 0.299 80 H C 2.052 177.421 175.328 0.067 0.000 1.097 80 H CA 1.626 57.699 56.048 0.041 0.000 1.311 80 H CB -0.163 29.569 29.762 -0.051 0.000 1.377 80 H HN 0.255 nan 8.280 nan 0.000 0.504 81 V N 0.635 120.643 119.914 0.156 0.000 2.343 81 V HA -0.214 3.904 4.120 -0.003 0.000 0.247 81 V C 2.379 178.517 176.094 0.074 0.000 1.051 81 V CA 1.465 63.822 62.300 0.096 0.000 1.036 81 V CB -0.566 31.295 31.823 0.063 0.000 0.654 81 V HN 0.274 nan 8.190 nan 0.000 0.451 82 L N -0.058 121.201 121.223 0.061 0.000 2.012 82 L HA -0.181 4.157 4.340 -0.003 0.000 0.210 82 L C 2.205 179.118 176.870 0.071 0.000 1.073 82 L CA 1.989 56.859 54.840 0.050 0.000 0.748 82 L CB -0.617 41.465 42.059 0.039 0.000 0.891 82 L HN 0.220 nan 8.230 nan 0.000 0.431 83 L N -0.701 120.580 121.223 0.096 0.000 2.046 83 L HA -0.189 4.149 4.340 -0.003 0.000 0.208 83 L C 2.703 179.616 176.870 0.072 0.000 1.077 83 L CA 1.173 56.068 54.840 0.092 0.000 0.747 83 L CB -1.123 41.004 42.059 0.112 0.000 0.896 83 L HN 0.411 nan 8.230 nan 0.000 0.432 84 A N 0.406 123.278 122.820 0.086 0.000 1.877 84 A HA -0.227 4.091 4.320 -0.003 0.000 0.216 84 A C 2.353 179.961 177.584 0.041 0.000 1.186 84 A CA 1.794 53.868 52.037 0.062 0.000 0.620 84 A CB -0.361 18.680 19.000 0.069 0.000 0.822 84 A HN 0.323 nan 8.150 nan 0.000 0.443 85 K N -0.420 120.004 120.400 0.040 0.000 2.057 85 K HA -0.007 4.312 4.320 -0.003 0.000 0.207 85 K C 1.864 178.478 176.600 0.023 0.000 1.049 85 K CA 1.281 57.584 56.287 0.027 0.000 0.931 85 K CB -0.367 32.146 32.500 0.022 0.000 0.714 85 K HN 0.466 nan 8.250 nan 0.000 0.440 86 L N 0.926 122.169 121.223 0.033 0.000 2.046 86 L HA -0.199 4.140 4.340 -0.003 0.000 0.208 86 L C 2.646 179.526 176.870 0.017 0.000 1.077 86 L CA 1.298 56.156 54.840 0.029 0.000 0.747 86 L CB -0.416 41.674 42.059 0.052 0.000 0.896 86 L HN 0.317 nan 8.230 nan 0.000 0.432 87 E N 0.639 120.850 120.200 0.017 0.000 2.051 87 E HA -0.296 4.053 4.350 -0.003 0.000 0.192 87 E C 2.067 178.669 176.600 0.004 0.000 0.991 87 E CA 1.600 58.005 56.400 0.007 0.000 0.799 87 E CB -0.017 29.686 29.700 0.005 0.000 0.748 87 E HN 0.568 nan 8.360 nan 0.000 0.449 88 E N 0.702 120.907 120.200 0.008 0.000 2.153 88 E HA -0.220 4.128 4.350 -0.003 0.000 0.194 88 E C 1.572 178.173 176.600 0.001 0.000 0.988 88 E CA 1.111 57.514 56.400 0.005 0.000 0.811 88 E CB -0.065 29.640 29.700 0.008 0.000 0.746 88 E HN 0.118 nan 8.360 nan 0.000 0.466 89 K N -0.285 120.116 120.400 0.001 0.000 2.487 89 K HA 0.073 4.391 4.320 -0.003 0.000 0.192 89 K C 0.898 177.494 176.600 -0.007 0.000 1.027 89 K CA 0.446 56.731 56.287 -0.003 0.000 1.054 89 K CB 0.216 32.714 32.500 -0.003 0.000 0.824 89 K HN 0.374 nan 8.250 nan 0.000 0.510 90 G N 1.294 110.090 108.800 -0.006 0.000 2.160 90 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.251 90 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.251 90 G C 0.496 175.388 174.900 -0.014 0.000 1.008 90 G CA 0.130 45.224 45.100 -0.011 0.000 0.724 90 G HN 0.300 nan 8.290 nan 0.000 0.514 91 L N -0.340 120.876 121.223 -0.012 0.000 2.585 91 L HA 0.453 4.791 4.340 -0.003 0.000 0.226 91 L C 1.382 178.244 176.870 -0.012 0.000 1.113 91 L CA 0.518 55.346 54.840 -0.019 0.000 0.876 91 L CB 0.090 42.137 42.059 -0.020 0.000 1.072 91 L HN 0.593 nan 8.230 nan 0.000 0.468 92 I N -5.112 115.455 120.570 -0.004 0.000 2.769 92 I HA 0.404 4.572 4.170 -0.003 0.000 0.298 92 I C 0.549 176.658 176.117 -0.014 0.000 1.128 92 I CA -0.667 60.629 61.300 -0.005 0.000 1.031 92 I CB 2.241 40.246 38.000 0.008 0.000 1.235 92 I HN -0.238 nan 8.210 nan 0.000 0.423 93 E N 4.242 124.429 120.200 -0.021 0.000 2.140 93 E HA 0.459 4.808 4.350 -0.003 0.000 0.191 93 E C 0.205 176.785 176.600 -0.032 0.000 0.973 93 E CA 0.993 57.378 56.400 -0.025 0.000 0.829 93 E CB 0.465 30.149 29.700 -0.026 0.000 0.781 93 E HN 0.896 nan 8.360 nan 0.000 0.466 94 A N -0.765 122.030 122.820 -0.043 0.000 2.608 94 A HA 0.576 4.894 4.320 -0.003 0.000 0.292 94 A C -1.615 175.915 177.584 -0.089 0.000 1.066 94 A CA -0.625 51.376 52.037 -0.061 0.000 0.676 94 A CB 1.599 20.563 19.000 -0.060 0.000 1.277 94 A HN -0.043 nan 8.150 nan 0.000 0.413 95 V N 2.071 121.907 119.914 -0.130 0.000 2.347 95 V HA 0.370 4.488 4.120 -0.003 0.000 0.280 95 V C -0.279 175.694 176.094 -0.202 0.000 1.021 95 V CA -0.075 62.094 62.300 -0.217 0.000 0.847 95 V CB 0.858 32.440 31.823 -0.401 0.000 0.990 95 V HN 0.619 nan 8.190 nan 0.000 0.444 96 I N 4.306 124.770 120.570 -0.175 0.000 2.342 96 I HA 0.425 4.593 4.170 -0.003 0.000 0.291 96 I C 0.411 176.419 176.117 -0.181 0.000 1.010 96 I CA 0.312 61.517 61.300 -0.160 0.000 1.308 96 I CB 1.558 39.476 38.000 -0.136 0.000 1.400 96 I HN 0.572 nan 8.210 nan 0.000 0.488 97 T N 4.179 118.629 114.554 -0.173 0.000 2.893 97 T HA 0.287 4.635 4.350 -0.003 0.000 0.291 97 T C 0.319 174.875 174.700 -0.241 0.000 1.028 97 T CA -0.420 61.595 62.100 -0.141 0.000 0.995 97 T CB 1.689 70.557 68.868 -0.001 0.000 1.051 97 T HN 0.660 nan 8.240 nan 0.000 0.470 98 Q N 1.557 121.196 119.800 -0.269 0.000 2.392 98 Q HA 0.186 4.524 4.340 -0.003 0.000 0.203 98 Q C 0.128 175.995 176.000 -0.222 0.000 0.917 98 Q CA -0.023 55.511 55.803 -0.447 0.000 0.939 98 Q CB 0.273 28.818 28.738 -0.322 0.000 1.063 98 Q HN 0.469 nan 8.270 nan 0.000 0.516 99 N N 1.258 119.886 118.700 -0.120 0.000 2.508 99 N HA 0.065 4.803 4.740 -0.003 0.000 0.264 99 N C 0.646 176.114 175.510 -0.069 0.000 1.216 99 N CA 0.206 53.205 53.050 -0.084 0.000 0.943 99 N CB 0.832 39.302 38.487 -0.028 0.000 1.113 99 N HN 0.241 nan 8.380 nan 0.000 0.447 100 I N -2.087 118.434 120.570 -0.081 0.000 3.976 100 I HA 0.216 4.384 4.170 -0.003 0.000 0.337 100 I C 0.267 176.372 176.117 -0.021 0.000 1.359 100 I CA -0.202 61.066 61.300 -0.053 0.000 1.098 100 I CB 0.036 37.990 38.000 -0.077 0.000 1.027 100 I HN 0.190 nan 8.210 nan 0.000 0.394 101 D N 0.659 121.039 120.400 -0.033 0.000 2.349 101 D HA -0.055 4.583 4.640 -0.003 0.000 0.215 101 D C 1.125 177.400 176.300 -0.042 0.000 1.016 101 D CA -0.104 53.878 54.000 -0.030 0.000 0.870 101 D CB -0.031 40.736 40.800 -0.054 0.000 0.917 101 D HN 0.150 nan 8.370 nan 0.000 0.524 102 R N -0.727 119.751 120.500 -0.036 0.000 4.000 102 R HA -0.183 4.155 4.340 -0.003 0.000 0.362 102 R C 1.134 177.376 176.300 -0.097 0.000 1.183 102 R CA 0.679 56.759 56.100 -0.033 0.000 1.011 102 R CB -2.352 27.944 30.300 -0.006 0.000 1.501 102 R HN 0.374 nan 8.270 nan 0.000 0.553 103 L N -0.299 120.795 121.223 -0.216 0.000 2.141 103 L HA -0.153 4.185 4.340 -0.003 0.000 0.209 103 L C 2.448 179.066 176.870 -0.421 0.000 1.094 103 L CA 1.396 55.966 54.840 -0.451 0.000 0.763 103 L CB -0.441 41.109 42.059 -0.847 0.000 0.908 103 L HN 0.295 nan 8.230 nan 0.000 0.437 104 H N -0.026 118.965 119.070 -0.132 0.000 2.321 104 H HA -0.187 4.366 4.556 -0.007 0.000 0.300 104 H C 2.336 177.647 175.328 -0.029 0.000 1.087 104 H CA 1.658 57.700 56.048 -0.009 0.000 1.319 104 H CB -0.099 29.684 29.762 0.036 0.000 1.379 104 H HN 0.395 nan 8.280 nan 0.000 0.501 105 Q N 0.436 120.281 119.800 0.076 0.000 2.079 105 Q HA -0.034 4.304 4.340 -0.003 0.000 0.200 105 Q C 2.444 178.446 176.000 0.003 0.000 0.974 105 Q CA 0.809 56.633 55.803 0.035 0.000 0.840 105 Q CB -0.065 28.688 28.738 0.024 0.000 0.898 105 Q HN 0.305 nan 8.270 nan 0.000 0.430 106 R N 0.035 120.513 120.500 -0.037 0.000 2.159 106 R HA -0.072 4.267 4.340 -0.003 0.000 0.237 106 R C 1.925 178.202 176.300 -0.039 0.000 1.131 106 R CA 1.162 57.232 56.100 -0.050 0.000 0.982 106 R CB -0.317 29.931 30.300 -0.087 0.000 0.868 106 R HN 0.229 nan 8.270 nan 0.000 0.453 107 A N -0.368 122.432 122.820 -0.034 0.000 2.167 107 A HA 0.169 4.487 4.320 -0.003 0.000 0.214 107 A C 1.473 179.078 177.584 0.036 0.000 1.151 107 A CA 1.029 53.075 52.037 0.016 0.000 0.735 107 A CB 0.090 19.136 19.000 0.077 0.000 0.802 107 A HN 0.465 nan 8.150 nan 0.000 0.467 108 G N -1.576 107.243 108.800 0.030 0.000 2.184 108 G HA2 -0.177 3.782 3.960 -0.003 0.000 0.206 108 G HA3 -0.177 3.782 3.960 -0.003 0.000 0.206 108 G C 0.293 175.214 174.900 0.036 0.000 0.995 108 G CA 0.149 45.266 45.100 0.030 0.000 0.651 108 G HN 0.566 nan 8.290 nan 0.000 0.511 109 S N 0.873 116.606 115.700 0.056 0.000 2.549 109 S HA 0.452 4.920 4.470 -0.003 0.000 0.283 109 S C 1.208 175.822 174.600 0.024 0.000 1.320 109 S CA -0.023 58.204 58.200 0.045 0.000 1.058 109 S CB 1.511 64.749 63.200 0.064 0.000 0.882 109 S HN 0.303 nan 8.310 nan 0.000 0.498 110 K N 1.983 122.388 120.400 0.008 0.000 2.287 110 K HA 0.131 4.449 4.320 -0.003 0.000 0.199 110 K C 0.847 177.442 176.600 -0.009 0.000 1.061 110 K CA 0.631 56.919 56.287 0.001 0.000 0.976 110 K CB -0.415 32.085 32.500 -0.000 0.000 0.898 110 K HN 0.546 nan 8.250 nan 0.000 0.492 111 K N 1.890 122.279 120.400 -0.019 0.000 2.300 111 K HA 0.497 4.815 4.320 -0.003 0.000 0.264 111 K C -0.625 175.945 176.600 -0.050 0.000 1.083 111 K CA -0.462 55.807 56.287 -0.030 0.000 0.958 111 K CB 0.402 32.883 32.500 -0.032 0.000 1.318 111 K HN -0.057 nan 8.250 nan 0.000 0.448 112 V N 3.483 123.370 119.914 -0.046 0.000 2.483 112 V HA 0.481 4.599 4.120 -0.003 0.000 0.297 112 V C -0.348 175.710 176.094 -0.061 0.000 1.027 112 V CA -0.826 61.433 62.300 -0.067 0.000 0.855 112 V CB 1.462 33.264 31.823 -0.034 0.000 0.995 112 V HN 0.767 nan 8.190 nan 0.000 0.424 113 I N 3.975 124.495 120.570 -0.083 0.000 2.307 113 I HA 0.339 4.507 4.170 -0.003 0.000 0.289 113 I C 0.366 176.429 176.117 -0.090 0.000 1.021 113 I CA -0.192 61.062 61.300 -0.077 0.000 1.224 113 I CB 1.099 39.050 38.000 -0.082 0.000 1.376 113 I HN 0.636 nan 8.210 nan 0.000 0.470 114 E N 6.742 126.899 120.200 -0.070 0.000 1.963 114 E HA 0.171 4.520 4.350 -0.003 0.000 0.274 114 E C 0.801 177.342 176.600 -0.099 0.000 1.061 114 E CA -0.207 56.146 56.400 -0.079 0.000 0.847 114 E CB 0.998 30.673 29.700 -0.042 0.000 1.083 114 E HN 0.654 nan 8.360 nan 0.000 0.402 115 L N 1.463 122.575 121.223 -0.184 0.000 2.083 115 L HA -0.174 4.165 4.340 -0.003 0.000 0.209 115 L C 1.304 178.144 176.870 -0.050 0.000 1.083 115 L CA 1.307 56.031 54.840 -0.193 0.000 0.752 115 L CB -0.259 41.564 42.059 -0.394 0.000 0.899 115 L HN 0.616 nan 8.230 nan 0.000 0.433 116 H N -1.121 117.876 119.070 -0.121 0.000 2.528 116 H HA 0.315 4.870 4.556 -0.001 0.000 0.282 116 H C 1.150 176.392 175.328 -0.143 0.000 1.097 116 H CA -0.143 55.807 56.048 -0.162 0.000 1.121 116 H CB 0.412 30.028 29.762 -0.243 0.000 1.590 116 H HN 0.371 nan 8.280 nan 0.000 0.553 117 G N 2.105 110.908 108.800 0.004 0.000 2.562 117 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.250 117 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.250 117 G C -0.492 174.392 174.900 -0.026 0.000 1.269 117 G CA -0.123 44.968 45.100 -0.015 0.000 0.919 117 G HN 0.699 nan 8.290 nan 0.000 0.574 118 N N -2.976 115.708 118.700 -0.027 0.000 2.823 118 N HA 0.549 5.288 4.740 -0.003 0.000 0.251 118 N C 0.176 175.681 175.510 -0.009 0.000 1.392 118 N CA -0.052 52.991 53.050 -0.010 0.000 0.864 118 N CB 1.623 40.118 38.487 0.013 0.000 1.481 118 N HN 1.553 nan 8.380 nan 0.000 0.508 119 V N -3.215 116.730 119.914 0.051 0.000 3.514 119 V HA 0.332 4.451 4.120 -0.003 0.000 0.301 119 V C 0.755 177.013 176.094 0.272 0.000 1.346 119 V CA 0.457 62.836 62.300 0.131 0.000 1.156 119 V CB -0.750 31.201 31.823 0.213 0.000 1.029 119 V HN 0.754 nan 8.190 nan 0.000 0.428 120 E N 0.827 121.143 120.200 0.194 0.000 2.276 120 E HA 0.121 4.469 4.350 -0.003 0.000 0.193 120 E C 0.300 177.096 176.600 0.327 0.000 0.983 120 E CA 0.308 56.865 56.400 0.261 0.000 0.861 120 E CB 0.360 30.152 29.700 0.152 0.000 0.817 120 E HN 0.756 nan 8.360 nan 0.000 0.485 121 E N -0.161 120.141 120.200 0.170 0.000 2.191 121 E HA 0.368 4.716 4.350 -0.003 0.000 0.278 121 E C -1.273 175.337 176.600 0.017 0.000 0.972 121 E CA -0.302 56.210 56.400 0.186 0.000 0.804 121 E CB 1.286 31.059 29.700 0.122 0.000 1.110 121 E HN 0.006 nan 8.360 nan 0.000 0.394 122 Y N 1.012 121.488 120.300 0.293 0.000 2.576 122 Y HA 0.496 5.044 4.550 -0.003 0.000 0.346 122 Y C -0.805 175.353 175.900 0.429 0.000 1.018 122 Y CA -0.968 57.316 58.100 0.306 0.000 1.050 122 Y CB 1.663 40.291 38.460 0.280 0.000 1.280 122 Y HN 0.498 nan 8.280 nan 0.000 0.474 123 Y N -1.720 118.805 120.300 0.375 0.000 2.624 123 Y HA 0.517 5.065 4.550 -0.003 0.000 0.334 123 Y C -1.034 175.057 175.900 0.319 0.000 1.155 123 Y CA -2.110 56.199 58.100 0.348 0.000 1.046 123 Y CB 0.292 38.880 38.460 0.213 0.000 1.316 123 Y HN 0.763 nan 8.280 nan 0.000 0.457 124 C N 3.133 122.711 119.300 0.463 0.000 2.638 124 C HA 0.122 4.581 4.460 -0.003 0.000 0.410 124 C C 1.980 177.159 174.990 0.316 0.000 1.404 124 C CA 0.437 59.639 59.018 0.305 0.000 1.651 124 C CB -0.290 27.631 27.740 0.302 0.000 2.495 124 C HN 0.947 nan 8.230 nan 0.000 0.606 125 V N 6.170 126.199 119.914 0.192 0.000 2.469 125 V HA -0.130 3.988 4.120 -0.003 0.000 0.251 125 V C 2.425 178.647 176.094 0.214 0.000 1.064 125 V CA 2.641 65.073 62.300 0.220 0.000 1.066 125 V CB -0.643 31.306 31.823 0.210 0.000 0.667 125 V HN 0.992 nan 8.190 nan 0.000 0.461 126 R N 0.602 121.201 120.500 0.165 0.000 2.048 126 R HA -0.016 4.322 4.340 -0.003 0.000 0.221 126 R C 2.269 178.647 176.300 0.129 0.000 1.174 126 R CA 2.367 58.538 56.100 0.120 0.000 0.971 126 R CB -1.386 28.963 30.300 0.082 0.000 0.863 126 R HN 0.689 nan 8.270 nan 0.000 0.439 127 C N -0.058 119.327 119.300 0.142 0.000 2.673 127 C HA 0.426 4.884 4.460 -0.003 0.000 0.264 127 C C 0.341 175.416 174.990 0.141 0.000 1.304 127 C CA 0.186 59.278 59.018 0.123 0.000 1.727 127 C CB -0.628 27.177 27.740 0.108 0.000 1.932 127 C HN 0.714 nan 8.230 nan 0.000 0.563 128 E N -0.192 120.140 120.200 0.219 0.000 3.413 128 E HA -0.251 4.097 4.350 -0.003 0.000 0.300 128 E C 0.158 176.884 176.600 0.210 0.000 0.891 128 E CA 0.840 57.381 56.400 0.236 0.000 1.050 128 E CB -1.378 28.367 29.700 0.075 0.000 1.534 128 E HN 0.852 nan 8.360 nan 0.000 0.436 129 K N 2.062 122.597 120.400 0.225 0.000 2.472 129 K HA 0.043 4.361 4.320 -0.003 0.000 0.280 129 K C -0.260 176.476 176.600 0.226 0.000 1.028 129 K CA 0.474 56.861 56.287 0.166 0.000 1.045 129 K CB 0.487 33.085 32.500 0.163 0.000 0.902 129 K HN -0.028 nan 8.250 nan 0.000 0.478 130 K N 3.375 123.811 120.400 0.060 0.000 2.249 130 K HA 0.152 4.470 4.320 -0.003 0.000 0.280 130 K C -1.045 175.475 176.600 -0.133 0.000 1.033 130 K CA -0.120 56.226 56.287 0.098 0.000 0.946 130 K CB 0.609 33.139 32.500 0.050 0.000 1.005 130 K HN 0.374 nan 8.250 nan 0.000 0.469 131 Y N -0.192 120.235 120.300 0.212 0.000 2.536 131 Y HA 0.217 4.765 4.550 -0.003 0.000 0.347 131 Y C 0.635 176.664 175.900 0.214 0.000 1.000 131 Y CA -0.902 57.302 58.100 0.173 0.000 1.051 131 Y CB 2.101 40.656 38.460 0.158 0.000 1.259 131 Y HN 0.619 nan 8.280 nan 0.000 0.468 132 T N -2.145 112.576 114.554 0.277 0.000 2.902 132 T HA 0.222 4.570 4.350 -0.003 0.000 0.280 132 T C 0.941 175.726 174.700 0.143 0.000 0.992 132 T CA -0.526 61.707 62.100 0.222 0.000 1.015 132 T CB 1.433 70.369 68.868 0.113 0.000 1.044 132 T HN 0.579 nan 8.240 nan 0.000 0.520 133 V N 1.124 121.134 119.914 0.161 0.000 2.392 133 V HA -0.148 3.970 4.120 -0.003 0.000 0.249 133 V C 2.349 178.286 176.094 -0.262 0.000 1.059 133 V CA 2.236 64.497 62.300 -0.065 0.000 1.051 133 V CB -0.878 31.072 31.823 0.211 0.000 0.658 133 V HN 0.986 nan 8.190 nan 0.000 0.455 134 E N -0.755 119.366 120.200 -0.132 0.000 2.158 134 E HA -0.165 4.183 4.350 -0.003 0.000 0.191 134 E C 1.906 178.421 176.600 -0.142 0.000 0.982 134 E CA 1.090 57.392 56.400 -0.163 0.000 0.823 134 E CB -0.188 29.459 29.700 -0.089 0.000 0.766 134 E HN 0.630 nan 8.360 nan 0.000 0.468 135 D N 0.678 121.041 120.400 -0.061 0.000 2.133 135 D HA -0.169 4.469 4.640 -0.003 0.000 0.192 135 D C 2.055 178.276 176.300 -0.132 0.000 1.001 135 D CA 1.066 55.060 54.000 -0.009 0.000 0.844 135 D CB -0.274 40.639 40.800 0.189 0.000 0.944 135 D HN 0.036 nan 8.370 nan 0.000 0.447 136 V N 1.033 120.787 119.914 -0.266 0.000 2.358 136 V HA -0.187 3.931 4.120 -0.003 0.000 0.246 136 V C 2.536 178.393 176.094 -0.396 0.000 1.047 136 V CA 0.972 63.031 62.300 -0.401 0.000 1.035 136 V CB -0.319 31.112 31.823 -0.653 0.000 0.658 136 V HN 0.178 nan 8.190 nan 0.000 0.452 137 I N 0.632 120.898 120.570 -0.507 0.000 2.208 137 I HA -0.267 3.901 4.170 -0.003 0.000 0.245 137 I C 2.892 178.862 176.117 -0.245 0.000 1.097 137 I CA 2.062 63.074 61.300 -0.481 0.000 1.363 137 I CB -0.690 36.974 38.000 -0.560 0.000 1.051 137 I HN 0.372 nan 8.210 nan 0.000 0.413 138 K N 1.287 121.570 120.400 -0.195 0.000 2.026 138 K HA -0.180 4.138 4.320 -0.003 0.000 0.208 138 K C 2.040 178.576 176.600 -0.107 0.000 1.048 138 K CA 1.638 57.854 56.287 -0.119 0.000 0.929 138 K CB -0.853 31.597 32.500 -0.083 0.000 0.713 138 K HN 0.343 nan 8.250 nan 0.000 0.439 139 K N 0.017 120.337 120.400 -0.133 0.000 2.103 139 K HA 0.006 4.324 4.320 -0.003 0.000 0.207 139 K C 2.060 178.586 176.600 -0.123 0.000 1.048 139 K CA 1.454 57.662 56.287 -0.132 0.000 0.930 139 K CB -0.302 32.087 32.500 -0.186 0.000 0.716 139 K HN 0.308 nan 8.250 nan 0.000 0.444 140 L N 0.886 122.027 121.223 -0.137 0.000 2.551 140 L HA -0.099 4.239 4.340 -0.003 0.000 0.228 140 L C 1.696 178.542 176.870 -0.041 0.000 1.153 140 L CA 0.652 55.441 54.840 -0.086 0.000 0.851 140 L CB -0.187 41.842 42.059 -0.050 0.000 0.959 140 L HN 0.209 nan 8.230 nan 0.000 0.451 141 E N -0.431 119.739 120.200 -0.050 0.000 2.216 141 E HA -0.121 4.227 4.350 -0.003 0.000 0.192 141 E C 1.983 178.569 176.600 -0.022 0.000 0.988 141 E CA 1.372 57.755 56.400 -0.030 0.000 0.834 141 E CB 0.151 29.830 29.700 -0.035 0.000 0.772 141 E HN 0.500 nan 8.360 nan 0.000 0.479 142 S N -1.023 114.659 115.700 -0.031 0.000 2.520 142 S HA 0.156 4.625 4.470 -0.003 0.000 0.219 142 S C 0.687 175.274 174.600 -0.022 0.000 1.028 142 S CA -0.567 57.620 58.200 -0.023 0.000 0.921 142 S CB 0.978 64.164 63.200 -0.024 0.000 0.844 142 S HN -0.009 nan 8.310 nan 0.000 0.495 143 S N 1.188 116.870 115.700 -0.031 0.000 2.595 143 S HA 0.412 4.880 4.470 -0.003 0.000 0.281 143 S C -0.203 174.385 174.600 -0.019 0.000 1.117 143 S CA -0.297 57.886 58.200 -0.028 0.000 0.873 143 S CB 1.593 64.765 63.200 -0.047 0.000 1.108 143 S HN 0.293 nan 8.310 nan 0.000 0.477 144 D N 1.189 121.589 120.400 0.001 0.000 2.277 144 D HA -0.018 4.620 4.640 -0.003 0.000 0.208 144 D C 0.868 177.193 176.300 0.041 0.000 0.962 144 D CA 0.995 55.016 54.000 0.034 0.000 0.865 144 D CB -0.408 40.419 40.800 0.045 0.000 0.939 144 D HN 0.402 nan 8.370 nan 0.000 0.510 145 V N -3.602 116.304 119.914 -0.014 0.000 2.962 145 V HA 0.603 4.721 4.120 -0.003 0.000 0.313 145 V C -3.086 172.909 176.094 -0.165 0.000 1.099 145 V CA -2.411 59.852 62.300 -0.063 0.000 0.971 145 V CB 2.195 34.039 31.823 0.036 0.000 1.028 145 V HN -0.215 nan 8.190 nan 0.000 0.430 146 P HA 0.472 nan 4.420 nan 0.000 0.286 146 P C -1.371 175.818 177.300 -0.186 0.000 1.269 146 P CA -0.188 62.746 63.100 -0.276 0.000 0.787 146 P CB 1.187 32.650 31.700 -0.395 0.000 0.920 147 L N 2.891 124.012 121.223 -0.169 0.000 2.362 147 L HA 0.317 4.656 4.340 -0.003 0.000 0.271 147 L C 0.792 177.576 176.870 -0.144 0.000 1.002 147 L CA -1.035 53.737 54.840 -0.114 0.000 0.818 147 L CB 1.443 43.469 42.059 -0.054 0.000 1.298 147 L HN 0.512 nan 8.230 nan 0.000 0.420 148 C N 2.351 121.604 119.300 -0.077 0.000 2.634 148 C HA 0.013 4.471 4.460 -0.003 0.000 0.417 148 C C 1.807 176.852 174.990 0.092 0.000 1.334 148 C CA -0.136 58.897 59.018 0.026 0.000 1.829 148 C CB -0.172 27.647 27.740 0.131 0.000 2.665 148 C HN 0.825 nan 8.230 nan 0.000 0.614 149 D N 1.925 122.453 120.400 0.214 0.000 2.317 149 D HA -0.042 4.596 4.640 -0.003 0.000 0.211 149 D C 1.114 177.483 176.300 0.114 0.000 0.966 149 D CA 1.202 55.295 54.000 0.155 0.000 0.876 149 D CB 0.126 41.043 40.800 0.195 0.000 0.927 149 D HN 0.681 nan 8.370 nan 0.000 0.519 150 D N -0.646 119.832 120.400 0.129 0.000 2.259 150 D HA -0.027 4.611 4.640 -0.003 0.000 0.216 150 D C 1.907 178.250 176.300 0.071 0.000 0.961 150 D CA 0.614 54.668 54.000 0.091 0.000 0.878 150 D CB 0.177 41.033 40.800 0.094 0.000 1.009 150 D HN 0.299 nan 8.370 nan 0.000 0.490 151 C N -1.426 117.920 119.300 0.077 0.000 3.785 151 C HA 0.445 4.903 4.460 -0.003 0.000 0.312 151 C C 0.775 175.793 174.990 0.046 0.000 1.566 151 C CA -0.440 58.613 59.018 0.058 0.000 1.837 151 C CB -0.893 26.886 27.740 0.065 0.000 2.826 151 C HN 0.213 nan 8.230 nan 0.000 0.667 152 N N 1.124 119.851 118.700 0.045 0.000 2.778 152 N HA -0.163 4.575 4.740 -0.003 0.000 0.249 152 N C 0.003 175.525 175.510 0.020 0.000 1.069 152 N CA 1.078 54.143 53.050 0.025 0.000 0.831 152 N CB -1.376 37.120 38.487 0.016 0.000 1.142 152 N HN 0.787 nan 8.380 nan 0.000 0.573 153 S N -0.410 115.312 115.700 0.037 0.000 2.655 153 S HA 0.418 4.887 4.470 -0.003 0.000 0.265 153 S C 0.133 174.758 174.600 0.041 0.000 1.240 153 S CA -0.755 57.469 58.200 0.039 0.000 0.986 153 S CB 1.078 64.312 63.200 0.058 0.000 0.985 153 S HN 0.330 nan 8.310 nan 0.000 0.562 154 L N 1.755 123.013 121.223 0.058 0.000 2.455 154 L HA 0.296 4.634 4.340 -0.003 0.000 0.272 154 L C -0.723 176.220 176.870 0.122 0.000 1.174 154 L CA 0.557 55.449 54.840 0.087 0.000 0.869 154 L CB -0.470 41.660 42.059 0.118 0.000 1.130 154 L HN 0.465 nan 8.230 nan 0.000 0.474 155 I N 5.829 126.459 120.570 0.100 0.000 2.365 155 I HA 0.383 4.552 4.170 -0.003 0.000 0.291 155 I C 0.181 176.519 176.117 0.368 0.000 1.004 155 I CA -0.362 61.012 61.300 0.123 0.000 1.311 155 I CB 0.678 38.625 38.000 -0.088 0.000 1.401 155 I HN 0.688 nan 8.210 nan 0.000 0.491 156 R N 7.073 127.710 120.500 0.228 0.000 2.807 156 R HA 0.678 5.016 4.340 -0.003 0.000 0.276 156 R C -3.004 173.260 176.300 -0.061 0.000 0.979 156 R CA -2.035 54.154 56.100 0.149 0.000 0.928 156 R CB 1.412 31.597 30.300 -0.192 0.000 1.191 156 R HN 0.161 nan 8.270 nan 0.000 0.471 157 P HA 0.010 nan 4.420 nan 0.000 0.271 157 P C -0.782 176.317 177.300 -0.334 0.000 1.218 157 P CA -0.353 62.377 63.100 -0.618 0.000 0.780 157 P CB 0.570 32.069 31.700 -0.334 0.000 0.901 158 N N 1.929 120.493 118.700 -0.227 0.000 3.111 158 N HA 0.089 4.827 4.740 -0.003 0.000 0.302 158 N C -0.020 175.477 175.510 -0.022 0.000 1.317 158 N CA -0.247 52.854 53.050 0.085 0.000 1.151 158 N CB -1.273 37.304 38.487 0.150 0.000 1.456 158 N HN 0.371 nan 8.380 nan 0.000 0.547 159 I N -3.099 117.408 120.570 -0.105 0.000 2.822 159 I HA 0.537 4.705 4.170 -0.003 0.000 0.312 159 I C -0.319 175.724 176.117 -0.125 0.000 1.011 159 I CA -1.200 60.004 61.300 -0.161 0.000 1.105 159 I CB 1.485 39.301 38.000 -0.305 0.000 1.291 159 I HN -0.326 nan 8.210 nan 0.000 0.474 160 V N 3.860 123.685 119.914 -0.147 0.000 2.385 160 V HA 0.289 4.407 4.120 -0.003 0.000 0.269 160 V C -0.109 175.828 176.094 -0.261 0.000 1.043 160 V CA -0.011 62.217 62.300 -0.119 0.000 0.906 160 V CB 0.090 31.842 31.823 -0.118 0.000 0.995 160 V HN 0.461 nan 8.190 nan 0.000 0.467 161 F N 3.550 123.389 119.950 -0.185 0.000 2.380 161 F HA 0.472 4.999 4.527 -0.002 0.000 0.325 161 F C 0.566 176.273 175.800 -0.154 0.000 1.136 161 F CA -0.451 57.476 58.000 -0.123 0.000 1.171 161 F CB 0.575 39.522 39.000 -0.088 0.000 1.230 161 F HN 0.318 nan 8.300 nan 0.000 0.554 162 F N 1.347 121.402 119.950 0.176 0.000 2.608 162 F HA 0.287 4.812 4.527 -0.003 0.000 0.380 162 F C 1.234 177.108 175.800 0.124 0.000 1.083 162 F CA 1.219 59.283 58.000 0.106 0.000 1.266 162 F CB -0.256 38.812 39.000 0.113 0.000 1.076 162 F HN 0.663 nan 8.300 nan 0.000 0.574 163 G N 1.664 110.603 108.800 0.232 0.000 2.195 163 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.224 163 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.224 163 G C 0.018 174.995 174.900 0.128 0.000 0.990 163 G CA -0.317 44.886 45.100 0.171 0.000 0.639 163 G HN 0.560 nan 8.290 nan 0.000 0.514 164 E N 0.558 120.825 120.200 0.110 0.000 2.250 164 E HA 0.468 4.816 4.350 -0.003 0.000 0.269 164 E C -0.415 176.222 176.600 0.062 0.000 1.018 164 E CA -0.959 55.497 56.400 0.094 0.000 0.873 164 E CB 0.624 30.389 29.700 0.107 0.000 1.134 164 E HN 0.185 nan 8.360 nan 0.000 0.403 165 N N 1.068 119.807 118.700 0.065 0.000 2.529 165 N HA 0.159 4.897 4.740 -0.003 0.000 0.278 165 N C -0.551 174.986 175.510 0.045 0.000 1.146 165 N CA -0.322 52.759 53.050 0.053 0.000 0.980 165 N CB 0.399 38.917 38.487 0.052 0.000 1.124 165 N HN 0.223 nan 8.380 nan 0.000 0.458 166 L N 2.666 123.915 121.223 0.042 0.000 2.464 166 L HA 0.262 4.601 4.340 -0.003 0.000 0.264 166 L C -1.534 175.357 176.870 0.034 0.000 1.199 166 L CA -1.091 53.776 54.840 0.046 0.000 0.818 166 L CB -0.483 41.612 42.059 0.060 0.000 1.102 166 L HN 0.493 nan 8.230 nan 0.000 0.473 167 P HA 0.077 nan 4.420 nan 0.000 0.267 167 P C -0.088 177.217 177.300 0.007 0.000 1.205 167 P CA -0.034 63.073 63.100 0.013 0.000 0.765 167 P CB 0.732 32.434 31.700 0.003 0.000 0.828 168 Q N 3.031 122.835 119.800 0.006 0.000 2.079 168 Q HA -0.164 4.175 4.340 -0.003 0.000 0.200 168 Q C 1.524 177.522 176.000 -0.003 0.000 0.974 168 Q CA 1.908 57.714 55.803 0.005 0.000 0.840 168 Q CB -1.106 27.635 28.738 0.006 0.000 0.898 168 Q HN 0.496 nan 8.270 nan 0.000 0.430 169 D N 0.053 120.449 120.400 -0.007 0.000 2.117 169 D HA 0.002 4.640 4.640 -0.003 0.000 0.198 169 D C 2.148 178.438 176.300 -0.017 0.000 0.982 169 D CA 1.653 55.646 54.000 -0.012 0.000 0.828 169 D CB -0.340 40.451 40.800 -0.014 0.000 0.967 169 D HN 0.576 nan 8.370 nan 0.000 0.464 170 A N 0.748 123.556 122.820 -0.019 0.000 1.898 170 A HA -0.115 4.204 4.320 -0.003 0.000 0.216 170 A C 2.157 179.722 177.584 -0.033 0.000 1.181 170 A CA 0.923 52.943 52.037 -0.029 0.000 0.620 170 A CB -0.693 18.287 19.000 -0.032 0.000 0.819 170 A HN 0.227 nan 8.150 nan 0.000 0.442 171 L N 0.026 121.235 121.223 -0.023 0.000 2.056 171 L HA -0.089 4.249 4.340 -0.003 0.000 0.207 171 L C 2.861 179.719 176.870 -0.021 0.000 1.078 171 L CA 2.608 57.435 54.840 -0.022 0.000 0.749 171 L CB -0.915 41.142 42.059 -0.004 0.000 0.901 171 L HN 0.437 nan 8.230 nan 0.000 0.433 172 R N -0.050 120.441 120.500 -0.015 0.000 2.073 172 R HA -0.197 4.142 4.340 -0.003 0.000 0.234 172 R C 2.207 178.495 176.300 -0.021 0.000 1.134 172 R CA 1.844 57.935 56.100 -0.014 0.000 0.952 172 R CB -1.571 28.723 30.300 -0.010 0.000 0.850 172 R HN 0.692 nan 8.270 nan 0.000 0.433 173 E N -0.302 119.883 120.200 -0.025 0.000 2.058 173 E HA -0.134 4.214 4.350 -0.003 0.000 0.194 173 E C 2.380 178.957 176.600 -0.039 0.000 0.997 173 E CA 1.198 57.580 56.400 -0.030 0.000 0.801 173 E CB -0.274 29.407 29.700 -0.032 0.000 0.746 173 E HN 0.600 nan 8.360 nan 0.000 0.450 174 A N 0.964 123.756 122.820 -0.047 0.000 1.883 174 A HA -0.193 4.125 4.320 -0.003 0.000 0.217 174 A C 2.170 179.722 177.584 -0.053 0.000 1.186 174 A CA 1.526 53.528 52.037 -0.059 0.000 0.624 174 A CB -0.706 18.250 19.000 -0.073 0.000 0.822 174 A HN 0.329 nan 8.150 nan 0.000 0.444 175 I N -0.290 120.255 120.570 -0.043 0.000 2.163 175 I HA -0.237 3.931 4.170 -0.003 0.000 0.243 175 I C 2.718 178.816 176.117 -0.032 0.000 1.085 175 I CA 1.241 62.520 61.300 -0.036 0.000 1.347 175 I CB -0.670 37.317 38.000 -0.023 0.000 1.044 175 I HN 0.407 nan 8.210 nan 0.000 0.408 176 G N 0.899 109.682 108.800 -0.028 0.000 2.421 176 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.216 176 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.216 176 G C 1.712 176.595 174.900 -0.028 0.000 1.171 176 G CA 0.550 45.635 45.100 -0.024 0.000 0.775 176 G HN 0.266 nan 8.290 nan 0.000 0.543 177 L N 0.700 121.902 121.223 -0.034 0.000 2.093 177 L HA -0.064 4.275 4.340 -0.003 0.000 0.208 177 L C 3.186 180.032 176.870 -0.040 0.000 1.085 177 L CA 1.152 55.970 54.840 -0.037 0.000 0.755 177 L CB -0.303 41.730 42.059 -0.043 0.000 0.904 177 L HN 0.173 nan 8.230 nan 0.000 0.435 178 S N -0.422 115.250 115.700 -0.047 0.000 2.383 178 S HA -0.162 4.306 4.470 -0.003 0.000 0.227 178 S C 2.181 176.756 174.600 -0.041 0.000 1.026 178 S CA 1.479 59.647 58.200 -0.052 0.000 0.981 178 S CB -0.197 62.963 63.200 -0.068 0.000 0.818 178 S HN 0.623 nan 8.310 nan 0.000 0.472 179 S N 1.745 117.425 115.700 -0.034 0.000 2.414 179 S HA 0.063 4.531 4.470 -0.003 0.000 0.227 179 S C 1.728 176.315 174.600 -0.021 0.000 1.022 179 S CA 0.314 58.498 58.200 -0.025 0.000 0.958 179 S CB -0.243 62.945 63.200 -0.020 0.000 0.797 179 S HN 0.375 nan 8.310 nan 0.000 0.493 180 R N 1.399 121.885 120.500 -0.022 0.000 2.193 180 R HA 0.318 4.656 4.340 -0.003 0.000 0.213 180 R C 0.909 177.197 176.300 -0.020 0.000 1.055 180 R CA 0.539 56.628 56.100 -0.019 0.000 0.995 180 R CB -0.379 29.909 30.300 -0.020 0.000 0.893 180 R HN 0.516 nan 8.270 nan 0.000 0.459 181 A N 1.131 123.937 122.820 -0.024 0.000 2.488 181 A HA 0.067 4.385 4.320 -0.003 0.000 0.249 181 A C 1.128 178.701 177.584 -0.019 0.000 1.083 181 A CA 0.026 52.049 52.037 -0.023 0.000 0.768 181 A CB 0.437 19.420 19.000 -0.028 0.000 1.017 181 A HN 0.351 nan 8.150 nan 0.000 0.496 182 S N 1.549 117.238 115.700 -0.018 0.000 2.527 182 S HA 0.219 4.687 4.470 -0.003 0.000 0.222 182 S C 0.156 174.749 174.600 -0.012 0.000 0.985 182 S CA 0.458 58.649 58.200 -0.015 0.000 0.921 182 S CB -0.339 62.851 63.200 -0.017 0.000 0.772 182 S HN 0.898 nan 8.310 nan 0.000 0.529 183 L N 1.166 122.381 121.223 -0.013 0.000 2.493 183 L HA 0.754 5.092 4.340 -0.003 0.000 0.265 183 L C -1.303 175.568 176.870 0.001 0.000 0.954 183 L CA -0.938 53.901 54.840 -0.001 0.000 0.844 183 L CB 2.180 44.235 42.059 -0.007 0.000 1.302 183 L HN 0.278 nan 8.230 nan 0.000 0.405 184 M N 6.230 125.835 119.600 0.008 0.000 2.243 184 M HA 0.690 5.168 4.480 -0.003 0.000 0.324 184 M C -1.845 174.471 176.300 0.026 0.000 1.031 184 M CA 0.013 55.311 55.300 -0.003 0.000 0.949 184 M CB 1.327 33.906 32.600 -0.034 0.000 1.615 184 M HN 0.449 nan 8.290 nan 0.000 0.430 185 I N 5.588 126.177 120.570 0.031 0.000 2.355 185 I HA 0.446 4.615 4.170 -0.003 0.000 0.288 185 I C -0.939 175.162 176.117 -0.027 0.000 0.999 185 I CA -0.985 60.341 61.300 0.043 0.000 1.163 185 I CB 1.605 39.678 38.000 0.123 0.000 1.316 185 I HN 0.411 nan 8.210 nan 0.000 0.454 186 V N 7.671 127.553 119.914 -0.054 0.000 2.407 186 V HA 0.399 4.517 4.120 -0.003 0.000 0.278 186 V C -0.140 175.886 176.094 -0.113 0.000 1.037 186 V CA -0.425 61.828 62.300 -0.079 0.000 0.900 186 V CB 1.465 33.245 31.823 -0.070 0.000 0.983 186 V HN 0.421 nan 8.190 nan 0.000 0.459 187 L N 3.795 124.953 121.223 -0.108 0.000 2.349 187 L HA 0.746 5.085 4.340 -0.003 0.000 0.278 187 L C 0.832 177.645 176.870 -0.095 0.000 0.996 187 L CA 0.036 54.794 54.840 -0.137 0.000 0.825 187 L CB 1.652 43.633 42.059 -0.130 0.000 1.243 187 L HN 0.842 nan 8.230 nan 0.000 0.412 188 G N 1.637 110.380 108.800 -0.096 0.000 2.295 188 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.287 188 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.287 188 G C 0.039 174.907 174.900 -0.053 0.000 1.055 188 G CA 0.588 45.646 45.100 -0.070 0.000 0.922 188 G HN 0.686 nan 8.290 nan 0.000 0.503 189 S N -1.223 114.450 115.700 -0.045 0.000 2.526 189 S HA 0.728 5.196 4.470 -0.003 0.000 0.293 189 S C 1.308 175.908 174.600 0.001 0.000 1.092 189 S CA 0.612 58.794 58.200 -0.031 0.000 0.980 189 S CB 1.578 64.750 63.200 -0.048 0.000 1.048 189 S HN 1.338 nan 8.310 nan 0.000 0.483 190 S N 3.602 119.316 115.700 0.024 0.000 2.562 190 S HA 0.192 4.660 4.470 -0.003 0.000 0.221 190 S C 0.781 175.431 174.600 0.084 0.000 0.975 190 S CA 0.144 58.375 58.200 0.052 0.000 0.918 190 S CB -0.961 62.278 63.200 0.064 0.000 0.772 190 S HN 0.987 nan 8.310 nan 0.000 0.531 191 L N 0.221 121.482 121.223 0.065 0.000 3.608 191 L HA -0.150 4.188 4.340 -0.003 0.000 0.422 191 L C 0.804 177.747 176.870 0.122 0.000 1.260 191 L CA 0.321 55.209 54.840 0.081 0.000 0.889 191 L CB -2.083 40.104 42.059 0.214 0.000 1.821 191 L HN 0.485 nan 8.230 nan 0.000 0.884 192 V N -4.539 115.442 119.914 0.111 0.000 3.556 192 V HA 0.311 4.430 4.120 -0.003 0.000 0.287 192 V C 0.805 177.060 176.094 0.268 0.000 1.422 192 V CA -0.038 62.392 62.300 0.217 0.000 1.038 192 V CB 1.246 33.191 31.823 0.203 0.000 0.850 192 V HN 0.094 nan 8.190 nan 0.000 0.437 193 V N 2.038 122.037 119.914 0.142 0.000 2.383 193 V HA 0.499 4.617 4.120 -0.003 0.000 0.275 193 V C -0.464 175.652 176.094 0.036 0.000 1.036 193 V CA -0.396 62.046 62.300 0.236 0.000 0.889 193 V CB 0.530 32.513 31.823 0.267 0.000 0.985 193 V HN 0.411 nan 8.190 nan 0.000 0.459 194 Y N 6.077 126.473 120.300 0.160 0.000 2.419 194 Y HA 0.447 4.996 4.550 -0.001 0.000 0.328 194 Y C -0.846 175.115 175.900 0.102 0.000 1.162 194 Y CA -1.992 56.179 58.100 0.119 0.000 1.174 194 Y CB 1.038 39.565 38.460 0.113 0.000 1.228 194 Y HN 0.455 nan 8.280 nan 0.000 0.473 195 P HA 0.039 nan 4.420 nan 0.000 0.241 195 P C 0.927 178.211 177.300 -0.027 0.000 1.191 195 P CA 0.905 64.093 63.100 0.146 0.000 0.771 195 P CB 0.090 31.861 31.700 0.117 0.000 0.929 196 A N 1.625 124.416 122.820 -0.048 0.000 1.927 196 A HA -0.164 4.154 4.320 -0.003 0.000 0.220 196 A C 2.433 179.869 177.584 -0.248 0.000 1.185 196 A CA 2.221 54.176 52.037 -0.136 0.000 0.639 196 A CB -1.460 17.464 19.000 -0.127 0.000 0.820 196 A HN 0.268 nan 8.150 nan 0.000 0.451 197 A N -0.694 121.885 122.820 -0.402 0.000 2.125 197 A HA -0.139 4.179 4.320 -0.003 0.000 0.219 197 A C 1.783 179.033 177.584 -0.557 0.000 1.156 197 A CA 1.555 53.283 52.037 -0.516 0.000 0.671 197 A CB -0.428 18.108 19.000 -0.773 0.000 0.794 197 A HN 0.683 nan 8.150 nan 0.000 0.459 198 E N -0.497 119.472 120.200 -0.386 0.000 2.478 198 E HA 0.090 4.438 4.350 -0.003 0.000 0.194 198 E C 1.502 177.955 176.600 -0.246 0.000 1.045 198 E CA -0.088 56.163 56.400 -0.249 0.000 0.868 198 E CB -0.096 29.610 29.700 0.009 0.000 0.885 198 E HN 0.657 nan 8.360 nan 0.000 0.505 199 L N 0.982 122.064 121.223 -0.236 0.000 2.042 199 L HA -0.149 4.189 4.340 -0.003 0.000 0.210 199 L C -0.661 176.083 176.870 -0.210 0.000 1.076 199 L CA 1.364 56.093 54.840 -0.184 0.000 0.749 199 L CB -1.489 40.477 42.059 -0.155 0.000 0.893 199 L HN 0.106 nan 8.230 nan 0.000 0.432 200 P HA -0.188 nan 4.420 nan 0.000 0.217 200 P C 1.804 178.956 177.300 -0.247 0.000 1.150 200 P CA 1.080 64.019 63.100 -0.269 0.000 0.832 200 P CB 0.049 31.539 31.700 -0.352 0.000 0.787 201 L N -0.826 120.187 121.223 -0.349 0.000 2.083 201 L HA -0.123 4.215 4.340 -0.003 0.000 0.209 201 L C 2.185 179.008 176.870 -0.078 0.000 1.083 201 L CA 1.665 56.404 54.840 -0.167 0.000 0.752 201 L CB -1.069 40.921 42.059 -0.115 0.000 0.899 201 L HN -0.146 nan 8.230 nan 0.000 0.433 202 I N -1.021 119.495 120.570 -0.090 0.000 2.163 202 I HA -0.340 3.828 4.170 -0.003 0.000 0.243 202 I C 2.244 178.335 176.117 -0.043 0.000 1.085 202 I CA 1.835 63.104 61.300 -0.051 0.000 1.347 202 I CB -0.673 37.295 38.000 -0.053 0.000 1.044 202 I HN 0.285 nan 8.210 nan 0.000 0.408 203 T N 0.361 114.880 114.554 -0.059 0.000 2.684 203 T HA -0.154 4.194 4.350 -0.003 0.000 0.267 203 T C 1.979 176.664 174.700 -0.026 0.000 1.036 203 T CA 1.502 63.577 62.100 -0.042 0.000 1.148 203 T CB -0.332 68.506 68.868 -0.049 0.000 0.863 203 T HN 0.103 nan 8.240 nan 0.000 0.436 204 V N 1.605 121.504 119.914 -0.025 0.000 2.307 204 V HA -0.134 3.984 4.120 -0.003 0.000 0.245 204 V C 2.737 178.834 176.094 0.005 0.000 1.045 204 V CA 1.438 63.737 62.300 -0.002 0.000 1.024 204 V CB -0.486 31.345 31.823 0.013 0.000 0.651 204 V HN 0.318 nan 8.190 nan 0.000 0.449 205 R N 0.363 120.866 120.500 0.005 0.000 2.127 205 R HA -0.090 4.248 4.340 -0.003 0.000 0.238 205 R C 2.261 178.564 176.300 0.005 0.000 1.134 205 R CA 1.564 57.671 56.100 0.011 0.000 0.975 205 R CB -0.899 29.410 30.300 0.015 0.000 0.865 205 R HN 0.516 nan 8.270 nan 0.000 0.447 206 S N -1.006 114.692 115.700 -0.003 0.000 2.562 206 S HA 0.137 4.605 4.470 -0.003 0.000 0.221 206 S C 1.289 175.887 174.600 -0.003 0.000 0.975 206 S CA 0.772 58.970 58.200 -0.004 0.000 0.918 206 S CB 0.663 63.857 63.200 -0.010 0.000 0.772 206 S HN 0.644 nan 8.310 nan 0.000 0.531 207 G N 0.673 109.472 108.800 -0.001 0.000 2.229 207 G HA2 -0.096 3.862 3.960 -0.003 0.000 0.189 207 G HA3 -0.096 3.862 3.960 -0.003 0.000 0.189 207 G C 0.290 175.190 174.900 -0.001 0.000 1.000 207 G CA -0.418 44.681 45.100 -0.000 0.000 0.663 207 G HN 0.763 nan 8.290 nan 0.000 0.493 208 G N -0.093 108.704 108.800 -0.005 0.000 2.580 208 G HA2 0.558 4.516 3.960 -0.003 0.000 0.278 208 G HA3 0.558 4.516 3.960 -0.003 0.000 0.278 208 G C -0.075 174.826 174.900 0.002 0.000 1.212 208 G CA -0.305 44.792 45.100 -0.005 0.000 0.939 208 G HN 0.378 nan 8.290 nan 0.000 0.513 209 K N -0.929 119.475 120.400 0.006 0.000 2.156 209 K HA 0.537 4.855 4.320 -0.003 0.000 0.250 209 K C -1.162 175.453 176.600 0.025 0.000 0.955 209 K CA -0.695 55.603 56.287 0.019 0.000 0.855 209 K CB 2.106 34.621 32.500 0.025 0.000 1.101 209 K HN 0.241 nan 8.250 nan 0.000 0.434 210 L N 1.677 122.922 121.223 0.036 0.000 2.341 210 L HA 0.476 4.814 4.340 -0.003 0.000 0.278 210 L C -1.440 175.473 176.870 0.072 0.000 1.005 210 L CA -0.603 54.260 54.840 0.039 0.000 0.818 210 L CB 1.940 44.011 42.059 0.021 0.000 1.259 210 L HN 0.331 nan 8.230 nan 0.000 0.418 211 V N 6.246 126.217 119.914 0.095 0.000 2.540 211 V HA 0.545 4.663 4.120 -0.003 0.000 0.302 211 V C -0.184 175.943 176.094 0.054 0.000 1.035 211 V CA -0.424 61.958 62.300 0.137 0.000 0.873 211 V CB 1.843 33.845 31.823 0.299 0.000 0.992 211 V HN 0.648 nan 8.190 nan 0.000 0.428 212 I N 4.473 125.061 120.570 0.030 0.000 2.433 212 I HA 0.553 4.721 4.170 -0.003 0.000 0.292 212 I C -0.857 175.209 176.117 -0.085 0.000 1.001 212 I CA -0.902 60.377 61.300 -0.033 0.000 1.119 212 I CB 2.220 40.215 38.000 -0.008 0.000 1.289 212 I HN 0.248 nan 8.210 nan 0.000 0.438 213 V N 6.205 125.991 119.914 -0.213 0.000 2.349 213 V HA 0.493 4.611 4.120 -0.003 0.000 0.284 213 V C -0.366 175.613 176.094 -0.192 0.000 1.014 213 V CA -0.480 61.625 62.300 -0.326 0.000 0.826 213 V CB 1.208 32.555 31.823 -0.795 0.000 1.009 213 V HN 0.819 nan 8.190 nan 0.000 0.431 214 N N 3.480 122.117 118.700 -0.105 0.000 2.555 214 N HA 0.339 5.077 4.740 -0.003 0.000 0.265 214 N C 0.133 175.625 175.510 -0.031 0.000 1.135 214 N CA -0.612 52.400 53.050 -0.063 0.000 0.925 214 N CB 2.470 40.931 38.487 -0.042 0.000 1.662 214 N HN 0.389 nan 8.380 nan 0.000 0.489 215 L N 1.215 122.426 121.223 -0.021 0.000 2.044 215 L HA 0.134 4.473 4.340 -0.003 0.000 0.205 215 L C 1.666 178.535 176.870 -0.001 0.000 1.075 215 L CA 1.121 55.958 54.840 -0.005 0.000 0.747 215 L CB -0.445 41.613 42.059 -0.000 0.000 0.903 215 L HN 0.570 nan 8.230 nan 0.000 0.435 216 G N -0.392 108.409 108.800 0.002 0.000 2.606 216 G HA2 0.092 4.050 3.960 -0.003 0.000 0.252 216 G HA3 0.092 4.050 3.960 -0.003 0.000 0.252 216 G C -0.395 174.507 174.900 0.004 0.000 1.206 216 G CA -0.504 44.600 45.100 0.007 0.000 0.861 216 G HN 0.164 nan 8.290 nan 0.000 0.561 217 E N -0.510 119.692 120.200 0.004 0.000 2.442 217 E HA 0.236 4.584 4.350 -0.003 0.000 0.262 217 E C 0.640 177.246 176.600 0.009 0.000 1.004 217 E CA 0.548 56.948 56.400 0.001 0.000 0.928 217 E CB 0.551 30.247 29.700 -0.006 0.000 0.937 217 E HN 0.557 nan 8.360 nan 0.000 0.446 218 T N -0.241 114.321 114.554 0.013 0.000 2.924 218 T HA 0.362 4.711 4.350 -0.003 0.000 0.291 218 T C -2.273 172.408 174.700 -0.033 0.000 1.045 218 T CA -2.109 60.011 62.100 0.033 0.000 1.015 218 T CB 1.704 70.636 68.868 0.106 0.000 1.103 218 T HN 0.072 nan 8.240 nan 0.000 0.496 219 P HA 0.146 nan 4.420 nan 0.000 0.230 219 P C 0.186 177.124 177.300 -0.604 0.000 1.158 219 P CA 0.590 63.452 63.100 -0.398 0.000 0.769 219 P CB -0.186 31.167 31.700 -0.578 0.000 0.807 220 F N -1.567 118.387 119.950 0.007 0.000 2.639 220 F HA 0.159 4.684 4.527 -0.003 0.000 0.302 220 F C 1.466 177.264 175.800 -0.005 0.000 1.097 220 F CA -0.172 57.829 58.000 0.002 0.000 1.294 220 F CB -0.451 38.546 39.000 -0.005 0.000 1.027 220 F HN -0.207 nan 8.300 nan 0.000 0.550 221 D N 1.047 121.484 120.400 0.062 0.000 2.123 221 D HA -0.205 4.433 4.640 -0.003 0.000 0.196 221 D C 1.971 178.290 176.300 0.032 0.000 0.992 221 D CA 1.833 55.855 54.000 0.037 0.000 0.833 221 D CB -0.309 40.492 40.800 0.002 0.000 0.954 221 D HN 0.391 nan 8.370 nan 0.000 0.455 222 D N 0.963 121.375 120.400 0.020 0.000 2.218 222 D HA -0.153 4.485 4.640 -0.003 0.000 0.204 222 D C 2.015 178.339 176.300 0.041 0.000 0.976 222 D CA 0.580 54.590 54.000 0.018 0.000 0.853 222 D CB -0.570 40.230 40.800 0.001 0.000 0.939 222 D HN 0.468 nan 8.370 nan 0.000 0.481 223 I N -2.890 117.726 120.570 0.078 0.000 3.883 223 I HA 0.411 4.579 4.170 -0.003 0.000 0.326 223 I C 0.794 176.952 176.117 0.067 0.000 1.283 223 I CA -0.679 60.670 61.300 0.082 0.000 1.161 223 I CB 0.199 38.272 38.000 0.122 0.000 1.012 223 I HN -0.110 nan 8.210 nan 0.000 0.421 224 A N 1.068 123.925 122.820 0.060 0.000 2.401 224 A HA 0.399 4.718 4.320 -0.003 0.000 0.259 224 A C 1.224 178.827 177.584 0.032 0.000 1.103 224 A CA -0.057 52.008 52.037 0.046 0.000 0.789 224 A CB 0.311 19.334 19.000 0.038 0.000 1.035 224 A HN 0.327 nan 8.150 nan 0.000 0.491 225 T N 1.879 116.456 114.554 0.039 0.000 2.821 225 T HA 0.081 4.429 4.350 -0.003 0.000 0.267 225 T C 0.422 175.137 174.700 0.025 0.000 1.046 225 T CA 1.230 63.352 62.100 0.037 0.000 1.139 225 T CB -0.350 68.548 68.868 0.051 0.000 0.871 225 T HN 0.466 nan 8.240 nan 0.000 0.454 226 L N 0.911 122.154 121.223 0.034 0.000 2.436 226 L HA 0.569 4.907 4.340 -0.003 0.000 0.268 226 L C -0.865 175.957 176.870 -0.080 0.000 0.974 226 L CA -1.134 53.683 54.840 -0.038 0.000 0.826 226 L CB 2.404 44.519 42.059 0.094 0.000 1.291 226 L HN -0.150 nan 8.230 nan 0.000 0.406 227 K N 2.306 122.578 120.400 -0.213 0.000 2.413 227 K HA 0.460 4.778 4.320 -0.003 0.000 0.257 227 K C -1.748 174.651 176.600 -0.336 0.000 0.946 227 K CA -0.266 55.921 56.287 -0.167 0.000 0.823 227 K CB 0.909 33.355 32.500 -0.089 0.000 1.109 227 K HN 0.282 nan 8.250 nan 0.000 0.427 228 Y N 3.207 123.456 120.300 -0.085 0.000 2.434 228 Y HA 0.294 4.855 4.550 0.018 0.000 0.341 228 Y C 0.064 175.914 175.900 -0.083 0.000 0.965 228 Y CA -0.693 57.363 58.100 -0.073 0.000 1.205 228 Y CB 1.024 39.409 38.460 -0.125 0.000 1.121 228 Y HN 0.516 nan 8.280 nan 0.000 0.507 229 N N 7.021 125.744 118.700 0.037 0.000 2.968 229 N HA 0.195 4.933 4.740 -0.003 0.000 0.271 229 N C -0.613 174.924 175.510 0.045 0.000 1.174 229 N CA 0.133 53.195 53.050 0.021 0.000 1.096 229 N CB 0.163 38.650 38.487 -0.000 0.000 1.403 229 N HN 0.730 nan 8.380 nan 0.000 0.522 230 M N -1.879 117.749 119.600 0.047 0.000 2.682 230 M HA 0.350 4.828 4.480 -0.003 0.000 0.272 230 M C -1.433 174.882 176.300 0.026 0.000 1.232 230 M CA -0.977 54.356 55.300 0.056 0.000 0.849 230 M CB 1.817 34.486 32.600 0.115 0.000 1.695 230 M HN -0.128 nan 8.290 nan 0.000 0.481 231 D N 1.292 121.709 120.400 0.028 0.000 2.493 231 D HA 0.224 4.863 4.640 -0.003 0.000 0.240 231 D C 1.375 177.688 176.300 0.023 0.000 1.142 231 D CA 0.219 54.227 54.000 0.013 0.000 0.872 231 D CB 1.392 42.201 40.800 0.015 0.000 1.173 231 D HN 0.589 nan 8.370 nan 0.000 0.467 232 V N 2.081 121.987 119.914 -0.013 0.000 2.392 232 V HA -0.219 3.899 4.120 -0.003 0.000 0.249 232 V C 1.963 178.084 176.094 0.045 0.000 1.059 232 V CA 1.408 63.704 62.300 -0.006 0.000 1.051 232 V CB -0.904 30.872 31.823 -0.078 0.000 0.658 232 V HN 0.559 nan 8.190 nan 0.000 0.455 233 V N 0.662 120.579 119.914 0.006 0.000 2.358 233 V HA -0.203 3.915 4.120 -0.003 0.000 0.246 233 V C 2.769 178.867 176.094 0.007 0.000 1.047 233 V CA 2.384 64.684 62.300 0.000 0.000 1.035 233 V CB -0.614 31.203 31.823 -0.009 0.000 0.658 233 V HN 0.685 nan 8.190 nan 0.000 0.452 234 E N 0.094 120.306 120.200 0.021 0.000 2.072 234 E HA -0.223 4.125 4.350 -0.003 0.000 0.191 234 E C 1.904 178.504 176.600 0.000 0.000 0.985 234 E CA 1.403 57.809 56.400 0.011 0.000 0.801 234 E CB -0.465 29.251 29.700 0.026 0.000 0.750 234 E HN 0.505 nan 8.360 nan 0.000 0.452 235 F N 0.879 120.755 119.950 -0.123 0.000 2.065 235 F HA -0.227 4.320 4.527 0.033 0.000 0.298 235 F C 2.068 177.741 175.800 -0.212 0.000 1.112 235 F CA 2.112 59.984 58.000 -0.214 0.000 1.212 235 F CB -0.830 38.008 39.000 -0.270 0.000 0.975 235 F HN 0.114 nan 8.300 nan 0.000 0.476 236 A N 0.512 123.260 122.820 -0.120 0.000 1.908 236 A HA -0.233 4.085 4.320 -0.003 0.000 0.218 236 A C 2.418 179.880 177.584 -0.204 0.000 1.181 236 A CA 1.821 53.751 52.037 -0.178 0.000 0.627 236 A CB -0.960 18.023 19.000 -0.029 0.000 0.818 236 A HN 0.503 nan 8.150 nan 0.000 0.445 237 R N -0.818 119.599 120.500 -0.138 0.000 2.083 237 R HA -0.152 4.187 4.340 -0.003 0.000 0.237 237 R C 2.343 178.551 176.300 -0.152 0.000 1.137 237 R CA 1.456 57.489 56.100 -0.112 0.000 0.951 237 R CB -0.211 30.049 30.300 -0.066 0.000 0.851 237 R HN 0.366 nan 8.270 nan 0.000 0.434 238 R N 0.053 120.427 120.500 -0.210 0.000 2.096 238 R HA -0.074 4.264 4.340 -0.003 0.000 0.235 238 R C 2.271 178.405 176.300 -0.276 0.000 1.127 238 R CA 1.090 57.058 56.100 -0.220 0.000 0.968 238 R CB -0.690 29.475 30.300 -0.225 0.000 0.861 238 R HN 0.194 nan 8.270 nan 0.000 0.440 239 V N 1.389 121.035 119.914 -0.447 0.000 2.343 239 V HA -0.238 3.880 4.120 -0.003 0.000 0.247 239 V C 2.451 178.444 176.094 -0.168 0.000 1.051 239 V CA 1.718 63.801 62.300 -0.361 0.000 1.036 239 V CB -0.392 31.129 31.823 -0.505 0.000 0.654 239 V HN 0.230 nan 8.190 nan 0.000 0.451 240 M N -0.952 118.556 119.600 -0.152 0.000 2.132 240 M HA -0.122 4.356 4.480 -0.003 0.000 0.263 240 M C 2.310 178.571 176.300 -0.066 0.000 1.065 240 M CA 1.564 56.813 55.300 -0.084 0.000 1.122 240 M CB -0.413 32.145 32.600 -0.070 0.000 1.365 240 M HN 0.279 nan 8.290 nan 0.000 0.411 241 E N 0.358 120.513 120.200 -0.076 0.000 2.031 241 E HA -0.165 4.183 4.350 -0.003 0.000 0.193 241 E C 1.950 178.522 176.600 -0.046 0.000 0.994 241 E CA 1.167 57.535 56.400 -0.054 0.000 0.800 241 E CB -0.377 29.291 29.700 -0.053 0.000 0.752 241 E HN 0.493 nan 8.360 nan 0.000 0.447 242 E N -0.094 120.072 120.200 -0.057 0.000 2.208 242 E HA -0.058 4.290 4.350 -0.003 0.000 0.193 242 E C 1.898 178.483 176.600 -0.026 0.000 0.988 242 E CA 0.899 57.277 56.400 -0.036 0.000 0.828 242 E CB -0.163 29.517 29.700 -0.034 0.000 0.763 242 E HN 0.280 nan 8.360 nan 0.000 0.478 243 G N -0.059 108.722 108.800 -0.032 0.000 3.042 243 G HA2 0.202 4.160 3.960 -0.003 0.000 0.212 243 G HA3 0.202 4.160 3.960 -0.003 0.000 0.212 243 G C 1.030 175.918 174.900 -0.021 0.000 1.166 243 G CA 0.207 45.294 45.100 -0.021 0.000 0.767 243 G HN 0.323 nan 8.290 nan 0.000 0.546 244 G N 0.286 109.072 108.800 -0.023 0.000 2.249 244 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.273 244 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.273 244 G C 0.998 175.888 174.900 -0.018 0.000 1.036 244 G CA 0.656 45.745 45.100 -0.019 0.000 0.824 244 G HN 0.461 nan 8.290 nan 0.000 0.504 245 I N -0.297 120.260 120.570 -0.021 0.000 2.494 245 I HA 0.082 4.251 4.170 -0.003 0.000 0.250 245 I C 2.002 178.108 176.117 -0.017 0.000 1.112 245 I CA 0.650 61.940 61.300 -0.017 0.000 1.438 245 I CB -0.163 37.827 38.000 -0.017 0.000 1.111 245 I HN 0.242 nan 8.210 nan 0.000 0.431 246 S N 0.000 115.686 115.700 -0.024 0.000 2.498 246 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 246 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 246 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517