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 3il9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYTKIIGTGS YLPEQVRTNA DLEKMVDTSD EWIVTRTGIR ERHIAAPNET DATA SEQUENCE VSTMGFEAAT RAIEMAGIEK DQIGLIVVAT TSATHAFPSA ACQIQSMLGI DATA SEQUENCE KGCPAFDVAA AXAGFTYALS VADQYVKSGA VKYALVVGSD VLARTCDPTD DATA SEQUENCE RGTIIIFGDG AGAAVLAASE EPGIISTHLH ADGSYGELLT LPNADRVNPE DATA SEQUENCE NSIHLTMAGN EVFKVAVTEL AHIVDETLAA NNLDRSQLDW LVPHQANLRI DATA SEQUENCE ISATAKKLGM SMDNVVVTLD RHGNTSAASV PCALDEAVRD GRIKPGQLVL DATA SEQUENCE LEAFGGGFTW GSALVRF 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 0.000 176.000 176.300 -0.500 0.000 1.140 1 M CA 0.000 55.126 55.300 -0.290 0.000 0.988 1 M CB 0.000 32.509 32.600 -0.151 0.000 1.302 2 Y N -0.178 120.096 120.300 -0.044 0.000 2.693 2 Y HA 0.731 5.280 4.550 -0.001 0.000 0.331 2 Y C 0.018 175.887 175.900 -0.053 0.000 1.092 2 Y CA -0.706 57.365 58.100 -0.048 0.000 1.131 2 Y CB 2.156 40.588 38.460 -0.046 0.000 1.318 2 Y HN 0.480 nan 8.280 nan 0.000 0.510 3 T N 1.677 116.307 114.554 0.127 0.000 2.797 3 T HA 0.431 4.781 4.350 -0.001 0.000 0.279 3 T C -0.782 173.927 174.700 0.015 0.000 0.991 3 T CA -1.022 61.103 62.100 0.042 0.000 0.979 3 T CB 0.720 69.597 68.868 0.016 0.000 0.943 3 T HN 0.287 nan 8.240 nan 0.000 0.444 4 K N 2.255 122.656 120.400 0.000 0.000 2.203 4 K HA 0.541 4.860 4.320 -0.001 0.000 0.251 4 K C -0.524 176.070 176.600 -0.010 0.000 0.944 4 K CA -0.809 55.457 56.287 -0.036 0.000 0.829 4 K CB 2.017 34.508 32.500 -0.014 0.000 1.125 4 K HN 0.515 nan 8.250 nan 0.000 0.430 5 I N 5.153 125.692 120.570 -0.052 0.000 2.291 5 I HA 0.095 4.265 4.170 -0.001 0.000 0.292 5 I C 1.265 177.456 176.117 0.123 0.000 1.064 5 I CA 0.047 61.380 61.300 0.056 0.000 1.269 5 I CB 0.296 38.352 38.000 0.094 0.000 1.418 5 I HN 0.621 nan 8.210 nan 0.000 0.485 6 I N 2.244 122.890 120.570 0.126 0.000 3.956 6 I HA 0.495 4.664 4.170 -0.001 0.000 0.333 6 I C 0.656 176.840 176.117 0.112 0.000 1.302 6 I CA -0.105 61.271 61.300 0.126 0.000 1.122 6 I CB 0.425 38.500 38.000 0.125 0.000 1.013 6 I HN 0.485 nan 8.210 nan 0.000 0.405 7 G N 1.293 110.162 108.800 0.116 0.000 2.753 7 G HA2 0.552 4.511 3.960 -0.001 0.000 0.297 7 G HA3 0.552 4.511 3.960 -0.001 0.000 0.297 7 G C -0.891 174.064 174.900 0.090 0.000 1.430 7 G CA -0.171 44.978 45.100 0.082 0.000 1.040 7 G HN 0.194 nan 8.290 nan 0.000 0.530 8 T N -1.164 113.426 114.554 0.059 0.000 2.907 8 T HA 0.913 5.263 4.350 -0.001 0.000 0.292 8 T C 0.105 174.806 174.700 0.002 0.000 1.043 8 T CA -0.429 61.696 62.100 0.041 0.000 1.003 8 T CB 2.431 71.315 68.868 0.026 0.000 1.084 8 T HN 1.641 nan 8.240 nan 0.000 0.483 9 G N 0.204 108.999 108.800 -0.010 0.000 2.698 9 G HA2 0.672 4.631 3.960 -0.001 0.000 0.293 9 G HA3 0.672 4.631 3.960 -0.001 0.000 0.293 9 G C -1.142 173.740 174.900 -0.030 0.000 1.437 9 G CA -0.540 44.546 45.100 -0.024 0.000 0.852 9 G HN 1.452 nan 8.290 nan 0.000 0.499 10 S N -1.005 114.680 115.700 -0.024 0.000 2.550 10 S HA 0.751 5.220 4.470 -0.001 0.000 0.270 10 S C -1.764 172.851 174.600 0.025 0.000 1.145 10 S CA -0.875 57.311 58.200 -0.023 0.000 0.852 10 S CB 2.053 65.214 63.200 -0.066 0.000 1.119 10 S HN 1.512 nan 8.310 nan 0.000 0.465 11 Y N 2.137 122.369 120.300 -0.113 0.000 2.354 11 Y HA 0.653 5.202 4.550 -0.001 0.000 0.330 11 Y C -1.944 173.856 175.900 -0.166 0.000 1.011 11 Y CA -1.051 56.980 58.100 -0.114 0.000 1.099 11 Y CB 1.131 39.552 38.460 -0.066 0.000 1.179 11 Y HN 0.760 nan 8.280 nan 0.000 0.442 12 L N 8.447 129.130 121.223 -0.899 0.000 2.313 12 L HA 0.524 4.863 4.340 -0.001 0.000 0.283 12 L C -2.283 174.021 176.870 -0.944 0.000 1.013 12 L CA -2.161 52.164 54.840 -0.859 0.000 0.816 12 L CB 1.203 42.618 42.059 -1.074 0.000 1.236 12 L HN 0.618 nan 8.230 nan 0.000 0.419 13 P HA 0.009 nan 4.420 nan 0.000 0.270 13 P C 0.796 178.088 177.300 -0.013 0.000 1.221 13 P CA -0.002 63.002 63.100 -0.159 0.000 0.788 13 P CB 1.139 32.883 31.700 0.073 0.000 0.904 14 E N 0.756 120.981 120.200 0.042 0.000 2.046 14 E HA -0.186 4.163 4.350 -0.001 0.000 0.190 14 E C 0.696 177.331 176.600 0.059 0.000 0.982 14 E CA 0.454 56.891 56.400 0.062 0.000 0.800 14 E CB 0.028 29.763 29.700 0.058 0.000 0.756 14 E HN 0.435 nan 8.360 nan 0.000 0.449 15 Q N 1.239 121.061 119.800 0.038 0.000 2.311 15 Q HA 0.097 4.437 4.340 -0.001 0.000 0.272 15 Q C -1.215 174.726 176.000 -0.098 0.000 1.012 15 Q CA -0.200 55.596 55.803 -0.012 0.000 0.891 15 Q CB 1.019 29.761 28.738 0.006 0.000 1.201 15 Q HN 0.023 nan 8.270 nan 0.000 0.391 16 V N 5.000 124.817 119.914 -0.162 0.000 2.435 16 V HA 0.390 4.509 4.120 -0.001 0.000 0.290 16 V C -0.235 175.772 176.094 -0.146 0.000 1.030 16 V CA -0.668 61.463 62.300 -0.282 0.000 0.881 16 V CB 1.636 33.266 31.823 -0.321 0.000 0.983 16 V HN 0.746 nan 8.190 nan 0.000 0.445 17 R N 3.029 123.454 120.500 -0.125 0.000 2.246 17 R HA 0.516 4.855 4.340 -0.001 0.000 0.332 17 R C 0.219 176.487 176.300 -0.053 0.000 0.974 17 R CA -0.161 55.903 56.100 -0.060 0.000 0.837 17 R CB 1.008 31.294 30.300 -0.024 0.000 1.145 17 R HN 0.944 nan 8.270 nan 0.000 0.467 18 T N 0.656 115.185 114.554 -0.042 0.000 2.881 18 T HA 0.209 4.558 4.350 -0.001 0.000 0.278 18 T C 0.895 175.589 174.700 -0.010 0.000 0.982 18 T CA -0.834 61.248 62.100 -0.030 0.000 0.989 18 T CB 1.038 69.890 68.868 -0.028 0.000 1.058 18 T HN 0.461 nan 8.240 nan 0.000 0.529 19 N N 0.406 119.104 118.700 -0.002 0.000 2.309 19 N HA -0.005 4.735 4.740 -0.001 0.000 0.182 19 N C 2.093 177.611 175.510 0.013 0.000 1.018 19 N CA 1.267 54.323 53.050 0.011 0.000 0.876 19 N CB -0.907 37.590 38.487 0.018 0.000 0.972 19 N HN 0.802 nan 8.380 nan 0.000 0.434 20 A N 1.157 123.980 122.820 0.006 0.000 1.898 20 A HA -0.137 4.183 4.320 -0.001 0.000 0.216 20 A C 1.781 179.368 177.584 0.004 0.000 1.181 20 A CA 1.432 53.472 52.037 0.006 0.000 0.620 20 A CB -0.356 18.645 19.000 0.001 0.000 0.819 20 A HN 0.105 nan 8.150 nan 0.000 0.442 21 D N 0.108 120.507 120.400 -0.001 0.000 2.123 21 D HA -0.135 4.504 4.640 -0.001 0.000 0.196 21 D C 1.915 178.216 176.300 0.003 0.000 0.992 21 D CA 1.147 55.146 54.000 -0.002 0.000 0.833 21 D CB -0.312 40.483 40.800 -0.008 0.000 0.954 21 D HN 0.451 nan 8.370 nan 0.000 0.455 22 L N 0.820 122.047 121.223 0.006 0.000 2.093 22 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 22 L C 2.277 179.153 176.870 0.010 0.000 1.085 22 L CA 0.932 55.778 54.840 0.010 0.000 0.755 22 L CB -0.270 41.799 42.059 0.016 0.000 0.904 22 L HN -0.013 nan 8.230 nan 0.000 0.435 23 E N 0.166 120.375 120.200 0.014 0.000 2.209 23 E HA -0.234 4.115 4.350 -0.001 0.000 0.196 23 E C 1.830 178.435 176.600 0.008 0.000 0.993 23 E CA 0.992 57.402 56.400 0.016 0.000 0.819 23 E CB 0.035 29.749 29.700 0.023 0.000 0.745 23 E HN 0.470 nan 8.360 nan 0.000 0.477 24 K N -0.435 119.968 120.400 0.006 0.000 2.400 24 K HA 0.093 4.412 4.320 -0.001 0.000 0.194 24 K C 1.755 178.355 176.600 -0.000 0.000 1.033 24 K CA 0.449 56.737 56.287 0.003 0.000 1.021 24 K CB 0.250 32.752 32.500 0.002 0.000 0.808 24 K HN 0.120 nan 8.250 nan 0.000 0.505 25 M N 0.240 119.839 119.600 -0.001 0.000 2.556 25 M HA 0.022 4.501 4.480 -0.001 0.000 0.264 25 M C 0.664 176.959 176.300 -0.009 0.000 1.163 25 M CA 0.405 55.702 55.300 -0.004 0.000 1.186 25 M CB 0.700 33.298 32.600 -0.002 0.000 1.321 25 M HN -0.078 nan 8.290 nan 0.000 0.485 26 V N -3.946 115.962 119.914 -0.010 0.000 3.160 26 V HA 0.447 4.566 4.120 -0.001 0.000 0.310 26 V C -1.155 174.926 176.094 -0.022 0.000 1.181 26 V CA -1.317 60.971 62.300 -0.019 0.000 1.047 26 V CB 1.765 33.576 31.823 -0.021 0.000 1.068 26 V HN 0.054 nan 8.190 nan 0.000 0.441 27 D N 1.428 121.805 120.400 -0.038 0.000 2.344 27 D HA 0.493 5.132 4.640 -0.001 0.000 0.253 27 D C -0.290 175.965 176.300 -0.074 0.000 1.255 27 D CA 0.863 54.833 54.000 -0.050 0.000 0.894 27 D CB 0.853 41.615 40.800 -0.064 0.000 1.067 27 D HN 0.993 nan 8.370 nan 0.000 0.492 28 T N 0.873 115.402 114.554 -0.041 0.000 2.677 28 T HA 0.434 4.784 4.350 -0.001 0.000 0.305 28 T C -1.656 173.084 174.700 0.067 0.000 1.569 28 T CA -0.506 61.578 62.100 -0.027 0.000 0.984 28 T CB 1.038 69.904 68.868 -0.003 0.000 1.629 28 T HN 0.377 nan 8.240 nan 0.000 0.494 29 S N 0.387 116.189 115.700 0.171 0.000 2.588 29 S HA 0.473 4.943 4.470 -0.001 0.000 0.275 29 S C 0.532 175.227 174.600 0.159 0.000 1.130 29 S CA -0.016 58.295 58.200 0.185 0.000 0.855 29 S CB 1.707 65.073 63.200 0.277 0.000 1.116 29 S HN 0.818 nan 8.310 nan 0.000 0.472 30 D N 0.978 121.433 120.400 0.092 0.000 2.149 30 D HA -0.236 4.403 4.640 -0.001 0.000 0.194 30 D C 1.501 177.834 176.300 0.055 0.000 1.001 30 D CA 2.238 56.273 54.000 0.059 0.000 0.849 30 D CB -0.019 40.799 40.800 0.030 0.000 0.939 30 D HN 0.759 nan 8.370 nan 0.000 0.449 31 E N -1.359 118.864 120.200 0.038 0.000 2.107 31 E HA -0.135 4.214 4.350 -0.001 0.000 0.191 31 E C 1.996 178.571 176.600 -0.042 0.000 0.982 31 E CA 0.674 57.049 56.400 -0.041 0.000 0.809 31 E CB -0.260 29.367 29.700 -0.121 0.000 0.756 31 E HN 0.486 nan 8.360 nan 0.000 0.459 32 W N 0.789 122.085 121.300 -0.007 0.000 2.358 32 W HA -0.107 4.552 4.660 -0.001 0.000 0.303 32 W C 2.131 178.646 176.519 -0.006 0.000 1.208 32 W CA 0.754 58.095 57.345 -0.006 0.000 1.274 32 W CB -0.083 29.374 29.460 -0.005 0.000 1.138 32 W HN 0.112 nan 8.180 nan 0.000 0.515 33 I N -0.828 119.879 120.570 0.229 0.000 2.202 33 I HA -0.304 3.865 4.170 -0.001 0.000 0.242 33 I C 2.091 178.253 176.117 0.075 0.000 1.091 33 I CA 1.080 62.457 61.300 0.128 0.000 1.368 33 I CB -1.050 37.001 38.000 0.084 0.000 1.058 33 I HN -0.210 nan 8.210 nan 0.000 0.410 34 V N 0.456 120.397 119.914 0.046 0.000 2.295 34 V HA -0.278 3.841 4.120 -0.001 0.000 0.246 34 V C 2.519 178.616 176.094 0.005 0.000 1.049 34 V CA 2.468 64.775 62.300 0.013 0.000 1.024 34 V CB -0.943 30.876 31.823 -0.006 0.000 0.648 34 V HN 0.462 nan 8.190 nan 0.000 0.447 35 T N -0.292 114.257 114.554 -0.009 0.000 2.720 35 T HA -0.173 4.176 4.350 -0.001 0.000 0.268 35 T C 2.117 176.828 174.700 0.018 0.000 1.037 35 T CA 1.244 63.326 62.100 -0.030 0.000 1.144 35 T CB -0.210 68.591 68.868 -0.110 0.000 0.864 35 T HN 0.278 nan 8.240 nan 0.000 0.444 36 R N 0.757 121.299 120.500 0.070 0.000 2.093 36 R HA 0.040 4.379 4.340 -0.001 0.000 0.224 36 R C 2.644 178.991 176.300 0.078 0.000 1.101 36 R CA 1.723 57.882 56.100 0.099 0.000 0.979 36 R CB -0.881 29.511 30.300 0.154 0.000 0.877 36 R HN 0.630 nan 8.270 nan 0.000 0.441 37 T N -5.573 109.011 114.554 0.049 0.000 2.964 37 T HA 0.247 4.597 4.350 -0.001 0.000 0.250 37 T C 1.374 176.071 174.700 -0.005 0.000 0.982 37 T CA 0.755 62.866 62.100 0.018 0.000 0.959 37 T CB 0.864 69.730 68.868 -0.004 0.000 1.141 37 T HN 0.300 nan 8.240 nan 0.000 0.494 38 G N 1.825 110.623 108.800 -0.002 0.000 2.199 38 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.254 38 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.254 38 G C 0.017 174.904 174.900 -0.022 0.000 0.982 38 G CA 0.126 45.217 45.100 -0.016 0.000 0.632 38 G HN 0.695 nan 8.290 nan 0.000 0.529 39 I N 0.388 120.946 120.570 -0.019 0.000 2.395 39 I HA 0.409 4.578 4.170 -0.001 0.000 0.289 39 I C 1.556 177.669 176.117 -0.007 0.000 1.023 39 I CA -0.462 60.827 61.300 -0.019 0.000 1.350 39 I CB 1.224 39.208 38.000 -0.026 0.000 1.409 39 I HN 0.054 nan 8.210 nan 0.000 0.507 40 R N 3.333 123.829 120.500 -0.006 0.000 2.257 40 R HA 0.284 4.623 4.340 -0.001 0.000 0.195 40 R C -0.142 176.154 176.300 -0.007 0.000 0.921 40 R CA 0.186 56.283 56.100 -0.005 0.000 1.069 40 R CB 0.661 30.956 30.300 -0.008 0.000 1.115 40 R HN 0.631 nan 8.270 nan 0.000 0.571 41 E N 0.453 120.652 120.200 -0.002 0.000 2.383 41 E HA 0.429 4.779 4.350 -0.001 0.000 0.275 41 E C -1.242 175.365 176.600 0.013 0.000 0.918 41 E CA -0.760 55.629 56.400 -0.019 0.000 0.764 41 E CB 2.651 32.324 29.700 -0.045 0.000 1.252 41 E HN -0.087 nan 8.360 nan 0.000 0.449 42 R N 0.546 121.035 120.500 -0.020 0.000 2.795 42 R HA 0.446 4.785 4.340 -0.001 0.000 0.275 42 R C -0.781 175.487 176.300 -0.053 0.000 0.981 42 R CA -0.756 55.369 56.100 0.041 0.000 0.917 42 R CB 1.507 31.841 30.300 0.057 0.000 1.202 42 R HN 0.444 nan 8.270 nan 0.000 0.469 43 H N 1.952 121.009 119.070 -0.022 0.000 2.467 43 H HA 0.394 4.949 4.556 -0.001 0.000 0.331 43 H C -0.282 175.037 175.328 -0.015 0.000 1.120 43 H CA -0.432 55.588 56.048 -0.046 0.000 1.270 43 H CB 1.573 31.261 29.762 -0.124 0.000 1.466 43 H HN 0.122 nan 8.280 nan 0.000 0.504 44 I N 1.864 122.480 120.570 0.077 0.000 2.406 44 I HA 0.197 4.366 4.170 -0.001 0.000 0.290 44 I C 0.586 176.750 176.117 0.079 0.000 0.999 44 I CA -0.782 60.559 61.300 0.067 0.000 1.124 44 I CB 1.129 39.152 38.000 0.038 0.000 1.289 44 I HN 0.571 nan 8.210 nan 0.000 0.441 45 A N 5.037 127.910 122.820 0.089 0.000 2.511 45 A HA 0.566 4.885 4.320 -0.001 0.000 0.242 45 A C 0.726 178.359 177.584 0.081 0.000 1.069 45 A CA -0.094 52.005 52.037 0.103 0.000 0.763 45 A CB 0.158 19.219 19.000 0.102 0.000 1.001 45 A HN 0.911 nan 8.150 nan 0.000 0.498 46 A N 3.894 126.767 122.820 0.089 0.000 2.386 46 A HA 0.494 4.813 4.320 -0.001 0.000 0.246 46 A C -1.182 176.434 177.584 0.053 0.000 1.089 46 A CA -0.808 51.268 52.037 0.066 0.000 0.790 46 A CB -0.429 18.613 19.000 0.070 0.000 1.042 46 A HN 0.620 nan 8.150 nan 0.000 0.497 47 P HA -0.134 nan 4.420 nan 0.000 0.219 47 P C 0.447 177.764 177.300 0.028 0.000 1.146 47 P CA 1.765 64.884 63.100 0.031 0.000 0.808 47 P CB -0.099 31.615 31.700 0.024 0.000 0.779 48 N N -1.755 116.964 118.700 0.030 0.000 2.270 48 N HA 0.022 4.761 4.740 -0.001 0.000 0.198 48 N C 0.136 175.661 175.510 0.026 0.000 1.117 48 N CA -0.021 53.043 53.050 0.023 0.000 0.845 48 N CB -0.287 38.210 38.487 0.017 0.000 0.980 48 N HN 0.111 nan 8.380 nan 0.000 0.486 49 E N 0.130 120.355 120.200 0.042 0.000 2.242 49 E HA 0.404 4.753 4.350 -0.001 0.000 0.275 49 E C -0.318 176.312 176.600 0.050 0.000 1.002 49 E CA -0.661 55.768 56.400 0.049 0.000 0.841 49 E CB 1.473 31.228 29.700 0.091 0.000 1.109 49 E HN 0.381 nan 8.360 nan 0.000 0.394 50 T N -2.725 111.856 114.554 0.046 0.000 2.812 50 T HA 0.189 4.538 4.350 -0.001 0.000 0.294 50 T C 0.945 175.680 174.700 0.058 0.000 1.159 50 T CA -0.780 61.349 62.100 0.049 0.000 1.008 50 T CB 0.873 69.768 68.868 0.044 0.000 1.289 50 T HN 0.110 nan 8.240 nan 0.000 0.514 51 V N 1.306 121.256 119.914 0.060 0.000 2.370 51 V HA -0.189 3.931 4.120 -0.001 0.000 0.252 51 V C 2.808 178.941 176.094 0.065 0.000 1.068 51 V CA 2.711 65.051 62.300 0.067 0.000 1.061 51 V CB -1.087 30.774 31.823 0.063 0.000 0.656 51 V HN 0.987 nan 8.190 nan 0.000 0.455 52 S N -0.277 115.456 115.700 0.056 0.000 2.362 52 S HA -0.155 4.314 4.470 -0.001 0.000 0.221 52 S C 2.201 176.833 174.600 0.054 0.000 1.032 52 S CA 1.646 59.877 58.200 0.053 0.000 0.973 52 S CB -0.374 62.848 63.200 0.036 0.000 0.849 52 S HN 0.875 nan 8.310 nan 0.000 0.465 53 T N 1.170 115.736 114.554 0.021 0.000 2.746 53 T HA -0.040 4.310 4.350 -0.001 0.000 0.267 53 T C 1.813 176.503 174.700 -0.016 0.000 1.039 53 T CA 1.131 63.230 62.100 -0.002 0.000 1.142 53 T CB -0.516 68.327 68.868 -0.042 0.000 0.866 53 T HN 0.228 nan 8.240 nan 0.000 0.444 54 M N 1.063 120.646 119.600 -0.028 0.000 2.117 54 M HA 0.076 4.556 4.480 -0.001 0.000 0.262 54 M C 2.881 179.182 176.300 0.002 0.000 1.065 54 M CA 1.821 57.087 55.300 -0.057 0.000 1.114 54 M CB -0.928 31.757 32.600 0.142 0.000 1.361 54 M HN 0.540 nan 8.290 nan 0.000 0.408 55 G N -0.108 108.728 108.800 0.059 0.000 2.422 55 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.218 55 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.218 55 G C 1.371 176.307 174.900 0.060 0.000 1.146 55 G CA 0.497 45.636 45.100 0.066 0.000 0.769 55 G HN 0.458 nan 8.290 nan 0.000 0.547 56 F N 1.645 121.557 119.950 -0.062 0.000 2.126 56 F HA -0.078 4.448 4.527 -0.001 0.000 0.299 56 F C 2.632 178.378 175.800 -0.089 0.000 1.096 56 F CA 1.919 59.877 58.000 -0.070 0.000 1.255 56 F CB 0.128 39.079 39.000 -0.081 0.000 0.997 56 F HN 0.085 nan 8.300 nan 0.000 0.479 57 E N 0.859 120.921 120.200 -0.230 0.000 2.072 57 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 57 E C 2.449 178.920 176.600 -0.215 0.000 0.985 57 E CA 1.186 57.378 56.400 -0.346 0.000 0.801 57 E CB -0.904 28.510 29.700 -0.477 0.000 0.750 57 E HN 0.535 nan 8.360 nan 0.000 0.452 58 A N 1.622 124.388 122.820 -0.090 0.000 1.898 58 A HA -0.049 4.271 4.320 -0.001 0.000 0.216 58 A C 2.441 179.978 177.584 -0.079 0.000 1.181 58 A CA 1.956 53.974 52.037 -0.032 0.000 0.620 58 A CB -0.561 18.451 19.000 0.021 0.000 0.819 58 A HN 0.262 nan 8.150 nan 0.000 0.442 59 A N -0.897 121.856 122.820 -0.112 0.000 1.877 59 A HA -0.108 4.211 4.320 -0.001 0.000 0.216 59 A C 2.305 179.786 177.584 -0.173 0.000 1.186 59 A CA 2.350 54.322 52.037 -0.108 0.000 0.620 59 A CB -1.369 17.578 19.000 -0.089 0.000 0.822 59 A HN 0.421 nan 8.150 nan 0.000 0.443 60 T N -0.274 114.084 114.554 -0.327 0.000 2.720 60 T HA -0.172 4.178 4.350 -0.001 0.000 0.268 60 T C 2.053 176.644 174.700 -0.180 0.000 1.037 60 T CA 1.816 63.719 62.100 -0.328 0.000 1.144 60 T CB -0.244 68.308 68.868 -0.527 0.000 0.864 60 T HN 0.544 nan 8.240 nan 0.000 0.444 61 R N 0.789 121.203 120.500 -0.144 0.000 2.092 61 R HA 0.135 4.474 4.340 -0.001 0.000 0.231 61 R C 2.777 179.044 176.300 -0.056 0.000 1.119 61 R CA 1.115 57.166 56.100 -0.082 0.000 0.970 61 R CB -0.360 29.907 30.300 -0.055 0.000 0.864 61 R HN 0.345 nan 8.270 nan 0.000 0.440 62 A N 1.035 123.826 122.820 -0.048 0.000 1.930 62 A HA -0.096 4.223 4.320 -0.001 0.000 0.217 62 A C 2.105 179.675 177.584 -0.023 0.000 1.175 62 A CA 1.057 53.084 52.037 -0.017 0.000 0.627 62 A CB -0.384 18.621 19.000 0.008 0.000 0.815 62 A HN 0.167 nan 8.150 nan 0.000 0.443 63 I N -0.496 120.043 120.570 -0.051 0.000 2.286 63 I HA -0.254 3.916 4.170 -0.001 0.000 0.248 63 I C 2.531 178.612 176.117 -0.060 0.000 1.115 63 I CA 1.689 62.952 61.300 -0.062 0.000 1.392 63 I CB -0.279 37.671 38.000 -0.083 0.000 1.065 63 I HN 0.549 nan 8.210 nan 0.000 0.418 64 E N 1.250 121.414 120.200 -0.060 0.000 2.038 64 E HA -0.310 4.040 4.350 -0.001 0.000 0.195 64 E C 2.350 178.931 176.600 -0.032 0.000 1.000 64 E CA 1.678 58.050 56.400 -0.048 0.000 0.803 64 E CB -0.131 29.540 29.700 -0.049 0.000 0.750 64 E HN 0.402 nan 8.360 nan 0.000 0.448 65 M N 0.169 119.755 119.600 -0.023 0.000 2.159 65 M HA -0.138 4.342 4.480 -0.001 0.000 0.263 65 M C 2.181 178.482 176.300 0.001 0.000 1.063 65 M CA 1.785 57.080 55.300 -0.008 0.000 1.110 65 M CB -0.076 32.525 32.600 0.001 0.000 1.374 65 M HN 0.228 nan 8.290 nan 0.000 0.411 66 A N -0.205 122.613 122.820 -0.003 0.000 1.969 66 A HA 0.114 4.433 4.320 -0.001 0.000 0.218 66 A C 1.811 179.381 177.584 -0.022 0.000 1.169 66 A CA 1.384 53.423 52.037 0.002 0.000 0.635 66 A CB -1.152 17.843 19.000 -0.008 0.000 0.810 66 A HN 0.856 nan 8.150 nan 0.000 0.445 67 G N -0.826 107.949 108.800 -0.042 0.000 2.143 67 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.248 67 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.248 67 G C 0.273 175.122 174.900 -0.085 0.000 0.991 67 G CA 0.451 45.523 45.100 -0.047 0.000 0.689 67 G HN 1.370 nan 8.290 nan 0.000 0.522 68 I N -3.278 117.206 120.570 -0.144 0.000 2.918 68 I HA 0.862 5.031 4.170 -0.001 0.000 0.316 68 I C 0.021 176.035 176.117 -0.171 0.000 1.001 68 I CA -1.368 59.790 61.300 -0.236 0.000 1.142 68 I CB 1.044 38.745 38.000 -0.499 0.000 1.356 68 I HN -0.150 nan 8.210 nan 0.000 0.524 69 E N 2.250 122.349 120.200 -0.168 0.000 2.266 69 E HA 0.210 4.559 4.350 -0.001 0.000 0.277 69 E C 0.273 176.810 176.600 -0.105 0.000 1.018 69 E CA -0.439 55.899 56.400 -0.104 0.000 0.840 69 E CB 1.643 31.301 29.700 -0.069 0.000 1.082 69 E HN 0.553 nan 8.360 nan 0.000 0.395 70 K N 1.406 121.768 120.400 -0.064 0.000 2.074 70 K HA -0.185 4.134 4.320 -0.001 0.000 0.209 70 K C 1.146 177.728 176.600 -0.029 0.000 1.048 70 K CA 1.817 58.078 56.287 -0.043 0.000 0.926 70 K CB 0.033 32.526 32.500 -0.012 0.000 0.713 70 K HN 0.543 nan 8.250 nan 0.000 0.444 71 D N 0.596 120.983 120.400 -0.022 0.000 2.350 71 D HA -0.191 4.449 4.640 -0.001 0.000 0.216 71 D C 1.246 177.548 176.300 0.005 0.000 0.968 71 D CA 0.862 54.860 54.000 -0.004 0.000 0.894 71 D CB -0.096 40.703 40.800 -0.001 0.000 0.909 71 D HN 0.376 nan 8.370 nan 0.000 0.520 72 Q N 0.117 119.906 119.800 -0.020 0.000 2.432 72 Q HA 0.174 4.513 4.340 -0.001 0.000 0.205 72 Q C 0.761 176.820 176.000 0.098 0.000 0.945 72 Q CA -0.008 55.808 55.803 0.023 0.000 0.924 72 Q CB 0.597 29.269 28.738 -0.110 0.000 1.016 72 Q HN 0.376 nan 8.270 nan 0.000 0.503 73 I N 0.811 121.407 120.570 0.042 0.000 2.533 73 I HA -0.012 4.157 4.170 -0.001 0.000 0.284 73 I C 1.091 177.250 176.117 0.071 0.000 1.109 73 I CA 0.183 61.529 61.300 0.076 0.000 1.412 73 I CB 1.009 39.026 38.000 0.029 0.000 1.396 73 I HN 0.115 nan 8.210 nan 0.000 0.543 74 G N 6.809 115.658 108.800 0.082 0.000 3.192 74 G HA2 0.382 4.342 3.960 -0.001 0.000 0.239 74 G HA3 0.382 4.342 3.960 -0.001 0.000 0.239 74 G C -0.342 174.555 174.900 -0.005 0.000 1.084 74 G CA 0.132 45.256 45.100 0.040 0.000 0.784 74 G HN 0.396 nan 8.290 nan 0.000 0.540 75 L N 0.323 121.540 121.223 -0.010 0.000 2.611 75 L HA 0.597 4.936 4.340 -0.001 0.000 0.260 75 L C -1.956 174.878 176.870 -0.059 0.000 0.924 75 L CA -0.810 53.994 54.840 -0.060 0.000 0.901 75 L CB 1.785 43.775 42.059 -0.114 0.000 1.369 75 L HN -0.023 nan 8.230 nan 0.000 0.415 76 I N 5.419 125.935 120.570 -0.090 0.000 2.447 76 I HA 0.605 4.774 4.170 -0.001 0.000 0.287 76 I C -0.963 174.992 176.117 -0.271 0.000 1.023 76 I CA -0.915 60.316 61.300 -0.114 0.000 1.083 76 I CB 2.018 39.984 38.000 -0.056 0.000 1.245 76 I HN 0.294 nan 8.210 nan 0.000 0.434 77 V N 6.996 126.725 119.914 -0.307 0.000 2.487 77 V HA 0.431 4.550 4.120 -0.001 0.000 0.298 77 V C -0.179 175.766 176.094 -0.249 0.000 1.028 77 V CA -0.726 61.272 62.300 -0.505 0.000 0.860 77 V CB 2.143 33.642 31.823 -0.540 0.000 0.991 77 V HN 0.388 nan 8.190 nan 0.000 0.427 78 V N 3.921 123.712 119.914 -0.205 0.000 2.384 78 V HA 0.686 4.806 4.120 -0.001 0.000 0.287 78 V C 0.511 176.593 176.094 -0.021 0.000 1.020 78 V CA -0.593 61.674 62.300 -0.054 0.000 0.850 78 V CB 1.706 33.523 31.823 -0.010 0.000 0.987 78 V HN 0.981 nan 8.190 nan 0.000 0.436 79 A N 3.810 126.655 122.820 0.041 0.000 2.302 79 A HA 0.734 5.054 4.320 -0.001 0.000 0.295 79 A C 0.149 177.785 177.584 0.086 0.000 1.235 79 A CA -0.048 52.031 52.037 0.071 0.000 0.876 79 A CB 0.646 19.720 19.000 0.124 0.000 1.133 79 A HN 0.841 nan 8.150 nan 0.000 0.533 80 T N 0.363 114.954 114.554 0.062 0.000 2.840 80 T HA 0.555 4.904 4.350 -0.001 0.000 0.317 80 T C 0.129 174.853 174.700 0.040 0.000 1.401 80 T CA 0.308 62.444 62.100 0.060 0.000 1.028 80 T CB 1.304 70.208 68.868 0.060 0.000 1.317 80 T HN 1.034 nan 8.240 nan 0.000 0.495 81 T N -0.523 114.051 114.554 0.032 0.000 3.337 81 T HA 0.326 4.676 4.350 -0.001 0.000 0.299 81 T C 0.551 175.256 174.700 0.007 0.000 0.998 81 T CA 0.259 62.368 62.100 0.015 0.000 0.948 81 T CB -0.292 68.578 68.868 0.003 0.000 1.170 81 T HN 0.710 nan 8.240 nan 0.000 0.508 82 S N -0.115 115.595 115.700 0.017 0.000 3.041 82 S HA 0.693 5.162 4.470 -0.001 0.000 0.250 82 S C 0.524 175.133 174.600 0.016 0.000 0.898 82 S CA -0.369 57.835 58.200 0.007 0.000 1.100 82 S CB -0.083 63.121 63.200 0.007 0.000 1.149 82 S HN 0.690 nan 8.310 nan 0.000 0.540 83 A N 1.879 124.714 122.820 0.025 0.000 2.406 83 A HA 0.548 4.868 4.320 -0.001 0.000 0.243 83 A C 1.674 179.266 177.584 0.012 0.000 1.082 83 A CA 0.276 52.336 52.037 0.039 0.000 0.786 83 A CB -0.006 19.031 19.000 0.061 0.000 1.029 83 A HN 0.716 nan 8.150 nan 0.000 0.495 84 T N -0.809 113.765 114.554 0.034 0.000 2.867 84 T HA -0.018 4.331 4.350 -0.001 0.000 0.268 84 T C 0.660 175.206 174.700 -0.258 0.000 1.057 84 T CA 1.450 63.513 62.100 -0.062 0.000 1.136 84 T CB -0.402 68.494 68.868 0.046 0.000 0.874 84 T HN 0.672 nan 8.240 nan 0.000 0.466 85 H N -0.796 118.250 119.070 -0.039 0.000 2.637 85 H HA 0.655 5.210 4.556 -0.001 0.000 0.363 85 H C 1.088 176.376 175.328 -0.067 0.000 1.131 85 H CA -0.413 55.587 56.048 -0.080 0.000 1.183 85 H CB 2.187 31.902 29.762 -0.079 0.000 1.637 85 H HN 0.182 nan 8.280 nan 0.000 0.531 86 A N 3.670 126.464 122.820 -0.043 0.000 1.873 86 A HA -0.046 4.273 4.320 -0.001 0.000 0.215 86 A C 0.357 178.026 177.584 0.142 0.000 1.186 86 A CA 1.319 53.352 52.037 -0.006 0.000 0.616 86 A CB -0.348 18.591 19.000 -0.100 0.000 0.823 86 A HN 0.526 nan 8.150 nan 0.000 0.442 87 F N -2.599 117.408 119.950 0.096 0.000 2.601 87 F HA 0.702 5.229 4.527 -0.001 0.000 0.309 87 F C -2.957 172.879 175.800 0.059 0.000 1.089 87 F CA -3.349 54.693 58.000 0.070 0.000 0.940 87 F CB 0.558 39.583 39.000 0.041 0.000 1.273 87 F HN -0.158 nan 8.300 nan 0.000 0.450 88 P HA 0.136 nan 4.420 nan 0.000 0.269 88 P C -0.273 177.114 177.300 0.145 0.000 1.209 88 P CA -0.210 62.988 63.100 0.165 0.000 0.776 88 P CB 1.218 32.941 31.700 0.038 0.000 0.876 89 S N 1.054 116.845 115.700 0.152 0.000 2.580 89 S HA 0.209 4.678 4.470 -0.001 0.000 0.266 89 S C 1.551 176.203 174.600 0.088 0.000 1.354 89 S CA -0.048 58.230 58.200 0.129 0.000 1.008 89 S CB 0.260 63.540 63.200 0.133 0.000 0.898 89 S HN 0.586 nan 8.310 nan 0.000 0.555 90 A N 1.750 124.618 122.820 0.080 0.000 1.972 90 A HA 0.127 4.447 4.320 -0.001 0.000 0.219 90 A C 2.387 179.999 177.584 0.047 0.000 1.169 90 A CA 1.758 53.832 52.037 0.062 0.000 0.635 90 A CB -1.627 17.409 19.000 0.062 0.000 0.810 90 A HN 1.336 nan 8.150 nan 0.000 0.446 91 A N -1.145 121.698 122.820 0.039 0.000 1.898 91 A HA -0.145 4.175 4.320 -0.001 0.000 0.216 91 A C 2.290 179.891 177.584 0.029 0.000 1.181 91 A CA 1.599 53.645 52.037 0.016 0.000 0.620 91 A CB -1.194 17.794 19.000 -0.021 0.000 0.819 91 A HN 0.583 nan 8.150 nan 0.000 0.442 92 C N -0.879 118.446 119.300 0.042 0.000 2.446 92 C HA -0.112 4.347 4.460 -0.001 0.000 0.277 92 C C 2.922 177.922 174.990 0.016 0.000 1.275 92 C CA 1.217 60.256 59.018 0.034 0.000 1.727 92 C CB -1.330 26.436 27.740 0.043 0.000 2.010 92 C HN 0.674 nan 8.230 nan 0.000 0.486 93 Q N 0.193 120.001 119.800 0.013 0.000 2.079 93 Q HA -0.087 4.252 4.340 -0.001 0.000 0.200 93 Q C 2.080 178.078 176.000 -0.003 0.000 0.974 93 Q CA 1.344 57.141 55.803 -0.011 0.000 0.840 93 Q CB -0.154 28.576 28.738 -0.013 0.000 0.898 93 Q HN 0.685 nan 8.270 nan 0.000 0.430 94 I N 0.589 121.179 120.570 0.032 0.000 2.252 94 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 94 I C 2.678 178.845 176.117 0.083 0.000 1.102 94 I CA 1.047 62.394 61.300 0.078 0.000 1.385 94 I CB -0.338 37.719 38.000 0.096 0.000 1.064 94 I HN 0.320 nan 8.210 nan 0.000 0.414 95 Q N 0.542 120.371 119.800 0.049 0.000 2.077 95 Q HA -0.279 4.060 4.340 -0.001 0.000 0.206 95 Q C 2.337 178.355 176.000 0.031 0.000 0.989 95 Q CA 2.431 58.258 55.803 0.040 0.000 0.853 95 Q CB -0.103 28.650 28.738 0.025 0.000 0.907 95 Q HN 0.394 nan 8.270 nan 0.000 0.418 96 S N -0.484 115.220 115.700 0.006 0.000 2.383 96 S HA -0.121 4.348 4.470 -0.001 0.000 0.227 96 S C 1.942 176.518 174.600 -0.040 0.000 1.026 96 S CA 1.302 59.491 58.200 -0.018 0.000 0.981 96 S CB -0.132 63.047 63.200 -0.035 0.000 0.818 96 S HN 0.434 nan 8.310 nan 0.000 0.472 97 M N 0.546 120.105 119.600 -0.068 0.000 2.213 97 M HA 0.003 4.483 4.480 -0.001 0.000 0.263 97 M C 1.751 178.042 176.300 -0.014 0.000 1.062 97 M CA 1.215 56.395 55.300 -0.200 0.000 1.105 97 M CB -0.342 31.995 32.600 -0.439 0.000 1.385 97 M HN 0.304 nan 8.290 nan 0.000 0.417 98 L N -0.532 120.785 121.223 0.156 0.000 2.552 98 L HA 0.091 4.430 4.340 -0.001 0.000 0.227 98 L C 1.268 178.197 176.870 0.098 0.000 1.146 98 L CA 0.270 55.237 54.840 0.212 0.000 0.858 98 L CB -0.635 41.520 42.059 0.159 0.000 0.969 98 L HN 0.605 nan 8.230 nan 0.000 0.451 99 G N 1.624 110.453 108.800 0.048 0.000 2.198 99 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.260 99 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.260 99 G C 0.249 175.161 174.900 0.021 0.000 1.025 99 G CA 0.528 45.642 45.100 0.023 0.000 0.769 99 G HN 0.462 nan 8.290 nan 0.000 0.507 100 I N -3.073 117.512 120.570 0.024 0.000 2.525 100 I HA 0.859 5.028 4.170 -0.001 0.000 0.301 100 I C -0.189 175.936 176.117 0.013 0.000 0.992 100 I CA -1.258 60.053 61.300 0.018 0.000 1.162 100 I CB 1.865 39.877 38.000 0.020 0.000 1.332 100 I HN -0.051 nan 8.210 nan 0.000 0.458 101 K N 3.376 123.782 120.400 0.010 0.000 2.378 101 K HA 0.679 4.999 4.320 -0.001 0.000 0.252 101 K C 0.213 176.818 176.600 0.008 0.000 0.931 101 K CA -0.219 56.073 56.287 0.007 0.000 0.794 101 K CB 2.133 34.635 32.500 0.004 0.000 1.181 101 K HN 1.039 nan 8.250 nan 0.000 0.425 102 G N 1.100 109.904 108.800 0.007 0.000 2.561 102 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.203 102 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.203 102 G C 0.365 175.269 174.900 0.006 0.000 1.101 102 G CA -0.241 44.863 45.100 0.006 0.000 0.711 102 G HN 0.851 nan 8.290 nan 0.000 0.511 103 C N 3.164 122.469 119.300 0.008 0.000 2.689 103 C HA 0.646 5.105 4.460 -0.001 0.000 0.409 103 C C -1.006 173.988 174.990 0.007 0.000 1.293 103 C CA -1.320 57.700 59.018 0.005 0.000 2.136 103 C CB 0.754 28.498 27.740 0.007 0.000 2.719 103 C HN 0.595 nan 8.230 nan 0.000 0.644 104 P HA 0.369 nan 4.420 nan 0.000 0.266 104 P C -0.531 176.810 177.300 0.070 0.000 1.195 104 P CA 0.703 63.825 63.100 0.037 0.000 0.768 104 P CB 0.620 32.325 31.700 0.008 0.000 0.838 105 A N 3.244 126.144 122.820 0.132 0.000 2.437 105 A HA 0.749 5.068 4.320 -0.001 0.000 0.293 105 A C -1.029 176.692 177.584 0.228 0.000 1.038 105 A CA -0.514 51.580 52.037 0.095 0.000 0.708 105 A CB 0.727 19.753 19.000 0.045 0.000 1.251 105 A HN 0.512 nan 8.150 nan 0.000 0.409 106 F N -0.280 119.666 119.950 -0.006 0.000 2.686 106 F HA 0.812 5.338 4.527 -0.001 0.000 0.311 106 F C -1.341 174.475 175.800 0.026 0.000 1.128 106 F CA -1.185 56.822 58.000 0.011 0.000 0.946 106 F CB 0.852 39.855 39.000 0.004 0.000 1.336 106 F HN 0.311 nan 8.300 nan 0.000 0.457 107 D N 1.148 121.661 120.400 0.188 0.000 2.217 107 D HA 0.630 5.269 4.640 -0.001 0.000 0.248 107 D C -0.915 175.492 176.300 0.178 0.000 1.008 107 D CA -0.323 53.728 54.000 0.086 0.000 0.914 107 D CB 2.400 43.258 40.800 0.096 0.000 1.182 107 D HN 0.492 nan 8.370 nan 0.000 0.451 108 V N 0.764 120.731 119.914 0.089 0.000 2.540 108 V HA 0.676 4.795 4.120 -0.001 0.000 0.302 108 V C -0.384 175.737 176.094 0.046 0.000 1.035 108 V CA -0.876 61.492 62.300 0.114 0.000 0.873 108 V CB 1.744 33.633 31.823 0.111 0.000 0.992 108 V HN 0.698 nan 8.190 nan 0.000 0.428 109 A N 3.857 126.685 122.820 0.015 0.000 2.277 109 A HA 0.826 5.145 4.320 -0.001 0.000 0.318 109 A C 0.295 177.793 177.584 -0.143 0.000 1.339 109 A CA 0.116 52.132 52.037 -0.035 0.000 0.875 109 A CB 0.902 19.895 19.000 -0.013 0.000 1.158 109 A HN 1.472 nan 8.150 nan 0.000 0.514 110 A N 2.450 125.157 122.820 -0.188 0.000 2.897 110 A HA 0.707 5.026 4.320 -0.001 0.000 0.230 110 A C 0.648 178.124 177.584 -0.180 0.000 0.896 110 A CA 0.703 52.534 52.037 -0.344 0.000 1.114 110 A CB -1.018 17.474 19.000 -0.847 0.000 1.230 110 A HN 2.784 nan 8.150 nan 0.000 0.481 114 G N -0.136 108.720 108.800 0.093 0.000 2.442 114 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.219 114 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.219 114 G C 1.272 176.293 174.900 0.202 0.000 1.141 114 G CA 1.650 46.813 45.100 0.105 0.000 0.763 114 G HN 0.638 nan 8.290 nan 0.000 0.554 115 F N 2.607 122.626 119.950 0.116 0.000 2.186 115 F HA -0.097 4.430 4.527 -0.001 0.000 0.299 115 F C 3.013 178.893 175.800 0.133 0.000 1.090 115 F CA 2.154 60.222 58.000 0.114 0.000 1.307 115 F CB -0.404 38.663 39.000 0.112 0.000 1.019 115 F HN 0.219 nan 8.300 nan 0.000 0.489 116 T N -2.353 112.332 114.554 0.218 0.000 2.821 116 T HA -0.241 4.108 4.350 -0.001 0.000 0.267 116 T C 1.836 176.536 174.700 0.001 0.000 1.046 116 T CA 1.522 63.686 62.100 0.106 0.000 1.139 116 T CB -1.145 67.840 68.868 0.196 0.000 0.871 116 T HN 0.350 nan 8.240 nan 0.000 0.454 117 Y N 2.060 122.331 120.300 -0.048 0.000 2.163 117 Y HA 0.195 4.745 4.550 -0.001 0.000 0.288 117 Y C 3.110 178.954 175.900 -0.094 0.000 1.136 117 Y CA 0.867 58.933 58.100 -0.058 0.000 1.147 117 Y CB -0.953 37.493 38.460 -0.024 0.000 0.987 117 Y HN 0.322 nan 8.280 nan 0.000 0.509 118 A N -0.499 122.328 122.820 0.012 0.000 1.902 118 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 118 A C 2.187 179.642 177.584 -0.215 0.000 1.181 118 A CA 1.687 53.658 52.037 -0.110 0.000 0.623 118 A CB -1.092 17.807 19.000 -0.169 0.000 0.818 118 A HN 0.437 nan 8.150 nan 0.000 0.443 119 L N -0.307 120.683 121.223 -0.387 0.000 2.046 119 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 119 L C 2.661 179.430 176.870 -0.168 0.000 1.077 119 L CA 2.446 57.073 54.840 -0.356 0.000 0.747 119 L CB -0.682 41.099 42.059 -0.463 0.000 0.896 119 L HN 0.365 nan 8.230 nan 0.000 0.432 120 S N -1.367 114.242 115.700 -0.153 0.000 2.359 120 S HA -0.183 4.287 4.470 -0.001 0.000 0.224 120 S C 1.983 176.538 174.600 -0.075 0.000 1.035 120 S CA 1.714 59.834 58.200 -0.133 0.000 1.018 120 S CB -0.443 62.636 63.200 -0.202 0.000 0.876 120 S HN 0.305 nan 8.310 nan 0.000 0.448 121 V N 2.067 121.970 119.914 -0.019 0.000 2.295 121 V HA -0.132 3.988 4.120 -0.001 0.000 0.246 121 V C 2.887 179.088 176.094 0.180 0.000 1.049 121 V CA 1.833 64.191 62.300 0.097 0.000 1.024 121 V CB -1.386 30.564 31.823 0.211 0.000 0.648 121 V HN 0.628 nan 8.190 nan 0.000 0.447 122 A N 0.021 122.905 122.820 0.105 0.000 1.933 122 A HA -0.290 4.029 4.320 -0.001 0.000 0.218 122 A C 2.047 179.693 177.584 0.103 0.000 1.175 122 A CA 2.036 54.148 52.037 0.125 0.000 0.628 122 A CB -0.728 18.274 19.000 0.003 0.000 0.814 122 A HN 0.587 nan 8.150 nan 0.000 0.444 123 D N -0.726 119.686 120.400 0.020 0.000 2.149 123 D HA -0.181 4.458 4.640 -0.001 0.000 0.198 123 D C 2.014 178.300 176.300 -0.023 0.000 0.990 123 D CA 1.515 55.509 54.000 -0.009 0.000 0.839 123 D CB -0.049 40.723 40.800 -0.046 0.000 0.948 123 D HN 0.366 nan 8.370 nan 0.000 0.460 124 Q N -0.729 119.044 119.800 -0.045 0.000 2.079 124 Q HA -0.153 4.186 4.340 -0.001 0.000 0.200 124 Q C 2.229 178.135 176.000 -0.158 0.000 0.974 124 Q CA 1.152 56.868 55.803 -0.144 0.000 0.840 124 Q CB -0.792 27.800 28.738 -0.243 0.000 0.898 124 Q HN 0.563 nan 8.270 nan 0.000 0.430 125 Y N 0.018 120.303 120.300 -0.024 0.000 2.314 125 Y HA -0.131 4.418 4.550 -0.001 0.000 0.293 125 Y C 2.428 178.307 175.900 -0.034 0.000 1.129 125 Y CA 0.726 58.816 58.100 -0.017 0.000 1.201 125 Y CB 0.038 38.506 38.460 0.014 0.000 0.999 125 Y HN -0.128 nan 8.280 nan 0.000 0.541 126 V N -0.217 119.760 119.914 0.105 0.000 2.346 126 V HA -0.223 3.896 4.120 -0.001 0.000 0.244 126 V C 2.143 178.222 176.094 -0.026 0.000 1.037 126 V CA 1.475 63.791 62.300 0.025 0.000 1.029 126 V CB -0.475 31.354 31.823 0.011 0.000 0.663 126 V HN 0.251 nan 8.190 nan 0.000 0.454 127 K N 1.034 121.407 120.400 -0.046 0.000 2.089 127 K HA -0.225 4.094 4.320 -0.001 0.000 0.210 127 K C 2.161 178.691 176.600 -0.116 0.000 1.048 127 K CA 2.060 58.287 56.287 -0.100 0.000 0.926 127 K CB -0.328 32.100 32.500 -0.120 0.000 0.714 127 K HN 0.645 nan 8.250 nan 0.000 0.448 128 S N -1.271 114.374 115.700 -0.092 0.000 2.593 128 S HA 0.116 4.585 4.470 -0.001 0.000 0.217 128 S C 1.258 175.821 174.600 -0.061 0.000 0.966 128 S CA 0.435 58.580 58.200 -0.091 0.000 0.914 128 S CB 0.583 63.720 63.200 -0.105 0.000 0.776 128 S HN 0.476 nan 8.310 nan 0.000 0.523 129 G N 0.584 109.356 108.800 -0.047 0.000 2.159 129 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.256 129 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.256 129 G C 0.895 175.790 174.900 -0.008 0.000 0.977 129 G CA 0.106 45.184 45.100 -0.037 0.000 0.652 129 G HN 1.101 nan 8.290 nan 0.000 0.531 130 A N -1.129 121.708 122.820 0.027 0.000 1.970 130 A HA 0.592 4.911 4.320 -0.001 0.000 0.216 130 A C 1.117 178.740 177.584 0.066 0.000 1.170 130 A CA 1.824 53.903 52.037 0.071 0.000 0.645 130 A CB 0.341 19.440 19.000 0.164 0.000 0.816 130 A HN 1.137 nan 8.150 nan 0.000 0.447 131 V N -0.206 119.745 119.914 0.061 0.000 2.531 131 V HA 0.247 4.366 4.120 -0.001 0.000 0.301 131 V C 0.855 176.928 176.094 -0.035 0.000 1.034 131 V CA -0.583 61.734 62.300 0.029 0.000 0.865 131 V CB 1.736 33.589 31.823 0.050 0.000 0.995 131 V HN 0.512 nan 8.190 nan 0.000 0.424 132 K N 3.259 123.609 120.400 -0.084 0.000 2.098 132 K HA 0.121 4.441 4.320 -0.001 0.000 0.203 132 K C -0.462 175.848 176.600 -0.483 0.000 1.051 132 K CA 1.021 57.137 56.287 -0.284 0.000 0.957 132 K CB 0.223 32.541 32.500 -0.303 0.000 0.738 132 K HN 0.641 nan 8.250 nan 0.000 0.447 133 Y N -0.344 119.966 120.300 0.016 0.000 2.391 133 Y HA 0.537 5.087 4.550 -0.001 0.000 0.341 133 Y C -0.570 175.333 175.900 0.006 0.000 0.965 133 Y CA -1.243 56.865 58.100 0.013 0.000 1.067 133 Y CB 2.284 40.750 38.460 0.011 0.000 1.199 133 Y HN -0.018 nan 8.280 nan 0.000 0.450 134 A N 3.072 125.984 122.820 0.152 0.000 2.401 134 A HA 0.775 5.095 4.320 -0.001 0.000 0.310 134 A C -2.036 175.587 177.584 0.066 0.000 1.075 134 A CA -0.705 51.377 52.037 0.075 0.000 0.746 134 A CB 1.452 20.475 19.000 0.038 0.000 1.277 134 A HN 0.666 nan 8.150 nan 0.000 0.425 135 L N 2.667 123.907 121.223 0.028 0.000 2.296 135 L HA 0.716 5.055 4.340 -0.001 0.000 0.286 135 L C -1.085 175.786 176.870 0.001 0.000 1.023 135 L CA -0.223 54.633 54.840 0.026 0.000 0.812 135 L CB 1.593 43.661 42.059 0.015 0.000 1.223 135 L HN 0.402 nan 8.230 nan 0.000 0.421 136 V N 5.921 125.859 119.914 0.042 0.000 2.444 136 V HA 0.597 4.716 4.120 -0.001 0.000 0.294 136 V C -0.470 175.736 176.094 0.186 0.000 1.022 136 V CA -0.650 61.668 62.300 0.031 0.000 0.850 136 V CB 1.801 33.582 31.823 -0.070 0.000 0.992 136 V HN 0.541 nan 8.190 nan 0.000 0.426 137 V N 3.174 123.180 119.914 0.153 0.000 2.604 137 V HA 0.825 4.944 4.120 -0.001 0.000 0.305 137 V C 0.535 176.795 176.094 0.277 0.000 1.043 137 V CA -0.402 62.020 62.300 0.203 0.000 0.888 137 V CB 2.134 34.017 31.823 0.100 0.000 0.995 137 V HN 0.956 nan 8.190 nan 0.000 0.429 138 G N 1.611 110.597 108.800 0.309 0.000 2.487 138 G HA2 0.586 4.545 3.960 -0.001 0.000 0.314 138 G HA3 0.586 4.545 3.960 -0.001 0.000 0.314 138 G C -0.749 174.232 174.900 0.135 0.000 1.267 138 G CA -0.374 44.883 45.100 0.262 0.000 0.937 138 G HN 0.703 nan 8.290 nan 0.000 0.481 139 S N 1.804 117.576 115.700 0.121 0.000 2.614 139 S HA 0.643 5.112 4.470 -0.001 0.000 0.275 139 S C -1.948 172.708 174.600 0.094 0.000 1.161 139 S CA -0.775 57.484 58.200 0.099 0.000 0.969 139 S CB 1.818 65.072 63.200 0.090 0.000 1.059 139 S HN 0.522 nan 8.310 nan 0.000 0.482 140 D N 1.826 122.282 120.400 0.095 0.000 2.736 140 D HA 0.319 4.958 4.640 -0.001 0.000 0.223 140 D C -0.480 175.872 176.300 0.087 0.000 1.231 140 D CA -0.299 53.753 54.000 0.087 0.000 0.818 140 D CB 2.197 43.057 40.800 0.100 0.000 1.587 140 D HN 0.526 nan 8.370 nan 0.000 0.463 141 V N 0.561 120.515 119.914 0.067 0.000 2.737 141 V HA 0.291 4.410 4.120 -0.001 0.000 0.320 141 V C 1.446 177.566 176.094 0.043 0.000 1.174 141 V CA -0.404 61.935 62.300 0.065 0.000 1.355 141 V CB -0.253 31.604 31.823 0.056 0.000 1.558 141 V HN 0.493 nan 8.190 nan 0.000 0.618 142 L N 0.844 122.093 121.223 0.043 0.000 2.265 142 L HA -0.040 4.299 4.340 -0.001 0.000 0.215 142 L C 2.843 179.683 176.870 -0.049 0.000 1.117 142 L CA 1.624 56.424 54.840 -0.066 0.000 0.782 142 L CB -0.577 41.389 42.059 -0.154 0.000 0.914 142 L HN 0.624 nan 8.230 nan 0.000 0.441 143 A N 0.538 123.415 122.820 0.094 0.000 1.933 143 A HA -0.254 4.065 4.320 -0.001 0.000 0.218 143 A C 2.445 180.065 177.584 0.059 0.000 1.175 143 A CA 1.742 53.852 52.037 0.121 0.000 0.628 143 A CB -0.556 18.524 19.000 0.134 0.000 0.814 143 A HN 0.379 nan 8.150 nan 0.000 0.444 144 R N -0.112 120.416 120.500 0.046 0.000 2.189 144 R HA -0.107 4.232 4.340 -0.001 0.000 0.223 144 R C 1.918 178.242 176.300 0.039 0.000 1.092 144 R CA 1.875 57.999 56.100 0.040 0.000 0.989 144 R CB -0.383 29.939 30.300 0.036 0.000 0.876 144 R HN 0.636 nan 8.270 nan 0.000 0.457 145 T N -2.714 111.844 114.554 0.007 0.000 3.100 145 T HA 0.137 4.487 4.350 -0.001 0.000 0.253 145 T C 0.849 175.591 174.700 0.069 0.000 1.118 145 T CA -0.226 61.883 62.100 0.015 0.000 1.058 145 T CB -0.356 68.474 68.868 -0.062 0.000 0.953 145 T HN 0.098 nan 8.240 nan 0.000 0.515 146 C N 2.956 122.261 119.300 0.009 0.000 2.539 146 C HA 0.425 4.884 4.460 -0.001 0.000 0.392 146 C C 0.717 175.618 174.990 -0.148 0.000 1.269 146 C CA -0.973 58.031 59.018 -0.024 0.000 2.250 146 C CB 0.280 28.029 27.740 0.014 0.000 2.584 146 C HN 0.513 nan 8.230 nan 0.000 0.589 147 D N 3.715 123.868 120.400 -0.412 0.000 2.358 147 D HA 0.090 4.729 4.640 -0.001 0.000 0.258 147 D C -1.084 175.054 176.300 -0.269 0.000 1.223 147 D CA -1.634 51.929 54.000 -0.728 0.000 0.886 147 D CB 0.940 41.345 40.800 -0.660 0.000 1.120 147 D HN 0.325 nan 8.370 nan 0.000 0.482 148 P HA -0.090 nan 4.420 nan 0.000 0.230 148 P C 0.878 178.141 177.300 -0.061 0.000 1.158 148 P CA 0.877 63.932 63.100 -0.075 0.000 0.769 148 P CB -0.002 31.672 31.700 -0.042 0.000 0.807 149 T N -4.789 109.713 114.554 -0.086 0.000 3.086 149 T HA 0.092 4.441 4.350 -0.001 0.000 0.250 149 T C 0.310 174.979 174.700 -0.051 0.000 1.074 149 T CA -0.214 61.852 62.100 -0.056 0.000 0.988 149 T CB -0.629 68.210 68.868 -0.048 0.000 0.988 149 T HN -0.095 nan 8.240 nan 0.000 0.530 150 D N 1.964 122.326 120.400 -0.062 0.000 2.380 150 D HA 0.224 4.863 4.640 -0.001 0.000 0.230 150 D C 1.584 177.877 176.300 -0.011 0.000 1.154 150 D CA -0.811 53.167 54.000 -0.036 0.000 0.859 150 D CB 0.904 41.681 40.800 -0.038 0.000 1.045 150 D HN 0.349 nan 8.370 nan 0.000 0.495 151 R N 2.388 122.878 120.500 -0.016 0.000 2.237 151 R HA 0.029 4.369 4.340 -0.001 0.000 0.219 151 R C 1.580 177.882 176.300 0.003 0.000 1.080 151 R CA 0.857 56.949 56.100 -0.014 0.000 0.995 151 R CB -0.092 30.183 30.300 -0.041 0.000 0.875 151 R HN 0.391 nan 8.270 nan 0.000 0.462 152 G N 0.778 109.587 108.800 0.015 0.000 2.464 152 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.217 152 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.217 152 G C 1.384 176.335 174.900 0.086 0.000 1.138 152 G CA 1.010 46.134 45.100 0.039 0.000 0.793 152 G HN 0.513 nan 8.290 nan 0.000 0.539 153 T N -1.872 112.751 114.554 0.115 0.000 3.026 153 T HA 0.148 4.498 4.350 -0.001 0.000 0.245 153 T C 2.150 177.001 174.700 0.251 0.000 1.004 153 T CA 0.272 62.512 62.100 0.234 0.000 1.069 153 T CB -0.090 68.929 68.868 0.252 0.000 1.005 153 T HN -0.009 nan 8.240 nan 0.000 0.472 154 I N 3.151 123.803 120.570 0.137 0.000 2.567 154 I HA 0.102 4.271 4.170 -0.001 0.000 0.257 154 I C 1.957 178.134 176.117 0.100 0.000 1.184 154 I CA 0.369 61.739 61.300 0.118 0.000 1.451 154 I CB -0.427 37.601 38.000 0.046 0.000 1.089 154 I HN 0.542 nan 8.210 nan 0.000 0.441 155 I N -2.886 117.724 120.570 0.067 0.000 3.111 155 I HA -0.039 4.130 4.170 -0.001 0.000 0.272 155 I C 1.977 178.092 176.117 -0.003 0.000 1.268 155 I CA 1.186 62.506 61.300 0.033 0.000 1.467 155 I CB -0.400 37.616 38.000 0.027 0.000 1.087 155 I HN 0.068 nan 8.210 nan 0.000 0.467 156 I N -0.164 120.380 120.570 -0.044 0.000 2.810 156 I HA 0.115 4.285 4.170 -0.001 0.000 0.262 156 I C 0.369 176.299 176.117 -0.311 0.000 1.131 156 I CA 0.337 61.483 61.300 -0.256 0.000 1.453 156 I CB 0.170 37.855 38.000 -0.525 0.000 1.161 156 I HN -0.012 nan 8.210 nan 0.000 0.444 157 F N 0.834 120.816 119.950 0.055 0.000 2.385 157 F HA 0.544 5.070 4.527 -0.001 0.000 0.336 157 F C 0.842 176.677 175.800 0.058 0.000 1.100 157 F CA -0.504 57.534 58.000 0.064 0.000 1.116 157 F CB 1.169 40.210 39.000 0.068 0.000 1.166 157 F HN -0.174 nan 8.300 nan 0.000 0.511 158 G N 1.035 109.980 108.800 0.242 0.000 3.042 158 G HA2 0.547 4.507 3.960 -0.001 0.000 0.278 158 G HA3 0.547 4.507 3.960 -0.001 0.000 0.278 158 G C -1.740 173.260 174.900 0.167 0.000 1.371 158 G CA -0.720 44.482 45.100 0.171 0.000 1.009 158 G HN 0.422 nan 8.290 nan 0.000 0.523 159 D N -1.065 119.407 120.400 0.120 0.000 2.350 159 D HA 0.736 5.375 4.640 -0.001 0.000 0.238 159 D C 0.342 176.674 176.300 0.054 0.000 0.989 159 D CA 0.291 54.351 54.000 0.100 0.000 0.921 159 D CB 1.951 42.810 40.800 0.099 0.000 1.297 159 D HN 0.887 nan 8.370 nan 0.000 0.490 160 G N -1.069 107.767 108.800 0.060 0.000 2.313 160 G HA2 0.601 4.560 3.960 -0.001 0.000 0.296 160 G HA3 0.601 4.560 3.960 -0.001 0.000 0.296 160 G C -2.026 172.913 174.900 0.065 0.000 1.356 160 G CA -0.207 44.904 45.100 0.019 0.000 0.833 160 G HN 0.614 nan 8.290 nan 0.000 0.552 161 A N -1.183 121.676 122.820 0.064 0.000 2.520 161 A HA 1.013 5.333 4.320 -0.001 0.000 0.298 161 A C -0.005 177.591 177.584 0.020 0.000 1.051 161 A CA 0.229 52.307 52.037 0.069 0.000 0.690 161 A CB 1.828 20.894 19.000 0.110 0.000 1.281 161 A HN 2.292 nan 8.150 nan 0.000 0.402 162 G N -0.557 108.235 108.800 -0.013 0.000 2.574 162 G HA2 0.909 4.869 3.960 -0.001 0.000 0.299 162 G HA3 0.909 4.869 3.960 -0.001 0.000 0.299 162 G C -0.683 174.199 174.900 -0.030 0.000 1.298 162 G CA -0.024 45.035 45.100 -0.069 0.000 0.952 162 G HN 1.937 nan 8.290 nan 0.000 0.477 163 A N -0.839 121.975 122.820 -0.011 0.000 2.587 163 A HA 1.006 5.326 4.320 -0.001 0.000 0.293 163 A C -0.663 176.995 177.584 0.124 0.000 1.087 163 A CA -0.103 51.990 52.037 0.094 0.000 0.692 163 A CB 1.664 20.699 19.000 0.058 0.000 1.291 163 A HN 2.299 nan 8.150 nan 0.000 0.407 164 A N 0.209 123.159 122.820 0.218 0.000 2.486 164 A HA 0.700 5.019 4.320 -0.001 0.000 0.300 164 A C -1.236 176.434 177.584 0.144 0.000 1.048 164 A CA -0.449 51.709 52.037 0.202 0.000 0.696 164 A CB 1.455 20.653 19.000 0.329 0.000 1.278 164 A HN 1.423 nan 8.150 nan 0.000 0.405 165 V N 2.775 122.759 119.914 0.116 0.000 2.394 165 V HA 0.441 4.561 4.120 -0.001 0.000 0.282 165 V C -0.703 175.468 176.094 0.128 0.000 1.031 165 V CA -0.352 62.011 62.300 0.106 0.000 0.881 165 V CB 0.973 32.842 31.823 0.078 0.000 0.982 165 V HN 0.704 nan 8.190 nan 0.000 0.451 166 L N 4.421 125.721 121.223 0.127 0.000 2.325 166 L HA 0.897 5.236 4.340 -0.001 0.000 0.278 166 L C 0.241 177.190 176.870 0.132 0.000 1.023 166 L CA -0.096 54.807 54.840 0.105 0.000 0.811 166 L CB 1.646 43.742 42.059 0.061 0.000 1.249 166 L HN 0.789 nan 8.230 nan 0.000 0.431 167 A N 1.673 124.538 122.820 0.075 0.000 2.475 167 A HA 0.903 5.222 4.320 -0.001 0.000 0.301 167 A C -0.581 176.959 177.584 -0.074 0.000 1.059 167 A CA -0.454 51.566 52.037 -0.028 0.000 0.710 167 A CB 1.315 20.370 19.000 0.092 0.000 1.288 167 A HN 0.822 nan 8.150 nan 0.000 0.408 168 A N 0.814 123.535 122.820 -0.165 0.000 2.498 168 A HA 0.588 4.908 4.320 -0.001 0.000 0.239 168 A C 0.537 178.095 177.584 -0.043 0.000 1.068 168 A CA 0.839 52.819 52.037 -0.095 0.000 0.766 168 A CB 0.063 18.985 19.000 -0.129 0.000 1.003 168 A HN 2.015 nan 8.150 nan 0.000 0.497 169 S N 0.181 115.891 115.700 0.017 0.000 2.550 169 S HA 0.381 4.850 4.470 -0.001 0.000 0.270 169 S C 0.293 174.966 174.600 0.121 0.000 1.145 169 S CA -0.469 57.762 58.200 0.052 0.000 0.852 169 S CB 1.284 64.513 63.200 0.049 0.000 1.119 169 S HN 0.697 nan 8.310 nan 0.000 0.465 170 E N 0.938 121.198 120.200 0.101 0.000 2.371 170 E HA 0.089 4.439 4.350 -0.001 0.000 0.194 170 E C -0.274 176.444 176.600 0.197 0.000 1.012 170 E CA 0.621 57.109 56.400 0.146 0.000 0.860 170 E CB 0.264 30.009 29.700 0.074 0.000 0.811 170 E HN 0.585 nan 8.360 nan 0.000 0.502 171 E N 0.545 120.778 120.200 0.055 0.000 2.340 171 E HA 0.256 4.606 4.350 -0.001 0.000 0.273 171 E C -2.669 173.758 176.600 -0.287 0.000 0.891 171 E CA -2.418 53.854 56.400 -0.214 0.000 0.757 171 E CB 2.220 31.831 29.700 -0.148 0.000 1.231 171 E HN -0.116 nan 8.360 nan 0.000 0.439 172 P HA 0.194 nan 4.420 nan 0.000 0.275 172 P C 0.373 177.543 177.300 -0.217 0.000 1.228 172 P CA 0.465 63.363 63.100 -0.336 0.000 0.786 172 P CB 0.954 32.404 31.700 -0.418 0.000 0.927 173 G N 2.629 111.315 108.800 -0.189 0.000 2.632 173 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.224 173 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.224 173 G C -0.464 174.342 174.900 -0.157 0.000 1.341 173 G CA -0.554 44.444 45.100 -0.171 0.000 0.880 173 G HN 0.551 nan 8.290 nan 0.000 0.566 174 I N 1.873 122.394 120.570 -0.082 0.000 2.471 174 I HA 0.124 4.293 4.170 -0.001 0.000 0.294 174 I C 1.887 178.012 176.117 0.014 0.000 1.123 174 I CA -0.089 61.186 61.300 -0.041 0.000 1.336 174 I CB 0.116 38.103 38.000 -0.022 0.000 1.430 174 I HN 0.439 nan 8.210 nan 0.000 0.533 175 I N 4.130 124.699 120.570 -0.001 0.000 2.202 175 I HA -0.161 4.008 4.170 -0.001 0.000 0.242 175 I C 1.028 177.180 176.117 0.058 0.000 1.091 175 I CA 1.094 62.411 61.300 0.028 0.000 1.368 175 I CB -0.130 37.881 38.000 0.018 0.000 1.058 175 I HN 0.734 nan 8.210 nan 0.000 0.410 176 S N -0.773 114.949 115.700 0.036 0.000 2.587 176 S HA 0.541 5.010 4.470 -0.001 0.000 0.269 176 S C -0.454 174.079 174.600 -0.112 0.000 1.154 176 S CA -0.707 57.465 58.200 -0.047 0.000 0.824 176 S CB 1.879 65.078 63.200 -0.002 0.000 1.118 176 S HN 0.206 nan 8.310 nan 0.000 0.462 177 T N -0.978 113.380 114.554 -0.326 0.000 2.916 177 T HA 0.756 5.105 4.350 -0.001 0.000 0.292 177 T C -1.431 172.866 174.700 -0.671 0.000 1.055 177 T CA -0.700 61.220 62.100 -0.300 0.000 1.009 177 T CB 1.515 70.263 68.868 -0.199 0.000 1.118 177 T HN 0.800 nan 8.240 nan 0.000 0.497 178 H N 1.355 120.363 119.070 -0.104 0.000 2.934 178 H HA 0.487 5.042 4.556 -0.001 0.000 0.340 178 H C -1.130 174.026 175.328 -0.286 0.000 1.008 178 H CA -0.634 55.316 56.048 -0.164 0.000 1.317 178 H CB 1.751 31.498 29.762 -0.025 0.000 1.670 178 H HN 0.508 nan 8.280 nan 0.000 0.516 179 L N 3.635 124.584 121.223 -0.458 0.000 2.381 179 L HA 0.513 4.852 4.340 -0.001 0.000 0.268 179 L C -0.336 176.027 176.870 -0.845 0.000 0.997 179 L CA -0.722 53.738 54.840 -0.634 0.000 0.818 179 L CB 2.283 43.825 42.059 -0.861 0.000 1.310 179 L HN 0.562 nan 8.230 nan 0.000 0.416 180 H N 1.067 119.827 119.070 -0.517 0.000 3.008 180 H HA 0.839 5.395 4.556 -0.001 0.000 0.354 180 H C -1.135 173.683 175.328 -0.850 0.000 1.252 180 H CA -0.774 54.819 56.048 -0.758 0.000 1.117 180 H CB 2.424 31.458 29.762 -1.214 0.000 1.857 180 H HN 0.729 nan 8.280 nan 0.000 0.547 181 A N 0.955 123.456 122.820 -0.532 0.000 2.594 181 A HA 0.445 4.764 4.320 -0.001 0.000 0.295 181 A C -1.660 175.921 177.584 -0.005 0.000 1.071 181 A CA -0.568 51.297 52.037 -0.288 0.000 0.685 181 A CB 2.181 21.160 19.000 -0.034 0.000 1.285 181 A HN 0.581 nan 8.150 nan 0.000 0.405 182 D N 0.900 121.488 120.400 0.314 0.000 2.336 182 D HA 0.411 5.051 4.640 -0.001 0.000 0.248 182 D C 0.920 177.397 176.300 0.296 0.000 1.326 182 D CA 0.409 54.642 54.000 0.389 0.000 0.973 182 D CB 1.147 42.363 40.800 0.693 0.000 1.255 182 D HN 0.681 nan 8.370 nan 0.000 0.558 183 G N 1.369 110.249 108.800 0.133 0.000 2.679 183 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.212 183 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.212 183 G C 1.339 176.229 174.900 -0.018 0.000 1.137 183 G CA 0.847 45.981 45.100 0.056 0.000 0.787 183 G HN 0.478 nan 8.290 nan 0.000 0.534 184 S N -0.529 115.132 115.700 -0.065 0.000 2.507 184 S HA -0.032 4.437 4.470 -0.001 0.000 0.235 184 S C 1.533 175.929 174.600 -0.340 0.000 0.988 184 S CA 0.314 58.389 58.200 -0.209 0.000 0.944 184 S CB -0.482 62.548 63.200 -0.283 0.000 0.762 184 S HN 0.460 nan 8.310 nan 0.000 0.526 185 Y N 1.766 121.930 120.300 -0.226 0.000 2.532 185 Y HA 0.402 4.951 4.550 -0.001 0.000 0.283 185 Y C 2.306 177.897 175.900 -0.515 0.000 1.181 185 Y CA -0.380 57.410 58.100 -0.517 0.000 1.256 185 Y CB -0.388 37.337 38.460 -1.224 0.000 1.112 185 Y HN 0.379 nan 8.280 nan 0.000 0.521 186 G N 0.378 109.088 108.800 -0.150 0.000 2.475 186 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.220 186 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.220 186 G C 1.408 176.279 174.900 -0.048 0.000 1.125 186 G CA 0.904 45.954 45.100 -0.084 0.000 0.755 186 G HN 0.445 nan 8.290 nan 0.000 0.565 187 E N -0.196 119.978 120.200 -0.044 0.000 2.358 187 E HA 0.108 4.457 4.350 -0.001 0.000 0.195 187 E C 2.257 178.881 176.600 0.040 0.000 1.010 187 E CA -0.058 56.343 56.400 0.002 0.000 0.856 187 E CB -0.035 29.665 29.700 0.001 0.000 0.795 187 E HN 0.417 nan 8.360 nan 0.000 0.504 188 L N 0.417 121.664 121.223 0.040 0.000 2.478 188 L HA 0.064 4.403 4.340 -0.001 0.000 0.223 188 L C 0.313 177.314 176.870 0.218 0.000 1.140 188 L CA 0.174 55.098 54.840 0.140 0.000 0.842 188 L CB 0.215 42.392 42.059 0.198 0.000 0.953 188 L HN 0.103 nan 8.230 nan 0.000 0.452 189 L N 0.297 121.639 121.223 0.198 0.000 2.676 189 L HA 0.371 4.710 4.340 -0.001 0.000 0.262 189 L C -0.519 176.437 176.870 0.144 0.000 0.965 189 L CA -0.050 54.926 54.840 0.227 0.000 0.920 189 L CB 1.617 43.893 42.059 0.362 0.000 1.260 189 L HN 0.020 nan 8.230 nan 0.000 0.422 190 T N 2.204 116.818 114.554 0.100 0.000 2.896 190 T HA 0.790 5.139 4.350 -0.001 0.000 0.297 190 T C -1.483 173.234 174.700 0.028 0.000 1.108 190 T CA -0.702 61.432 62.100 0.056 0.000 1.004 190 T CB 1.786 70.679 68.868 0.042 0.000 1.159 190 T HN 0.721 nan 8.240 nan 0.000 0.499 191 L N 2.702 123.929 121.223 0.007 0.000 2.485 191 L HA 0.616 4.955 4.340 -0.001 0.000 0.260 191 L C -2.846 174.014 176.870 -0.017 0.000 0.998 191 L CA -1.625 53.205 54.840 -0.016 0.000 0.883 191 L CB 0.984 43.019 42.059 -0.040 0.000 1.196 191 L HN 0.535 nan 8.230 nan 0.000 0.443 192 P HA 0.285 nan 4.420 nan 0.000 0.271 192 P C -0.747 176.529 177.300 -0.039 0.000 1.218 192 P CA 0.015 63.100 63.100 -0.024 0.000 0.780 192 P CB 0.571 32.256 31.700 -0.026 0.000 0.901 193 N N -0.012 118.666 118.700 -0.036 0.000 2.408 193 N HA 0.413 5.152 4.740 -0.001 0.000 0.260 193 N C -0.140 175.338 175.510 -0.053 0.000 1.242 193 N CA -0.794 52.229 53.050 -0.045 0.000 0.959 193 N CB 0.327 38.793 38.487 -0.035 0.000 1.201 193 N HN 0.441 nan 8.380 nan 0.000 0.511 194 A N 0.674 123.457 122.820 -0.062 0.000 2.584 194 A HA -0.094 4.225 4.320 -0.001 0.000 0.239 194 A C -0.095 177.461 177.584 -0.047 0.000 1.043 194 A CA 0.417 52.416 52.037 -0.063 0.000 0.756 194 A CB -0.122 18.838 19.000 -0.066 0.000 0.963 194 A HN 0.588 nan 8.150 nan 0.000 0.511 195 D N 1.997 122.370 120.400 -0.044 0.000 2.336 195 D HA 0.138 4.777 4.640 -0.001 0.000 0.249 195 D C 0.900 177.184 176.300 -0.027 0.000 1.213 195 D CA -0.254 53.727 54.000 -0.031 0.000 0.870 195 D CB 0.470 41.253 40.800 -0.029 0.000 1.076 195 D HN 0.485 nan 8.370 nan 0.000 0.483 196 R N 2.787 123.273 120.500 -0.022 0.000 2.310 196 R HA 0.055 4.395 4.340 -0.001 0.000 0.202 196 R C 1.165 177.457 176.300 -0.014 0.000 0.933 196 R CA 0.126 56.215 56.100 -0.019 0.000 1.054 196 R CB 0.414 30.705 30.300 -0.015 0.000 0.985 196 R HN 0.334 nan 8.270 nan 0.000 0.489 197 V N 0.561 120.468 119.914 -0.013 0.000 2.599 197 V HA 0.054 4.173 4.120 -0.001 0.000 0.237 197 V C 0.446 176.533 176.094 -0.011 0.000 1.081 197 V CA 0.722 63.016 62.300 -0.010 0.000 1.107 197 V CB 0.066 31.884 31.823 -0.008 0.000 0.808 197 V HN 0.193 nan 8.190 nan 0.000 0.486 198 N N 0.963 119.656 118.700 -0.013 0.000 2.706 198 N HA 0.283 5.023 4.740 -0.001 0.000 0.240 198 N C -2.310 173.190 175.510 -0.018 0.000 1.039 198 N CA -1.213 51.829 53.050 -0.013 0.000 0.888 198 N CB 1.732 40.213 38.487 -0.010 0.000 1.128 198 N HN 0.177 nan 8.380 nan 0.000 0.512 199 P HA -0.153 nan 4.420 nan 0.000 0.221 199 P C 1.381 178.664 177.300 -0.029 0.000 1.145 199 P CA 1.026 64.110 63.100 -0.026 0.000 0.795 199 P CB 0.398 32.084 31.700 -0.024 0.000 0.775 200 E N -0.020 120.166 120.200 -0.022 0.000 2.347 200 E HA -0.108 4.241 4.350 -0.001 0.000 0.196 200 E C 0.107 176.693 176.600 -0.023 0.000 1.008 200 E CA 0.400 56.788 56.400 -0.020 0.000 0.852 200 E CB -1.161 28.532 29.700 -0.012 0.000 0.783 200 E HN 0.362 nan 8.360 nan 0.000 0.505 201 N N 1.433 120.119 118.700 -0.024 0.000 2.441 201 N HA -0.016 4.723 4.740 -0.001 0.000 0.251 201 N C -0.306 175.179 175.510 -0.041 0.000 1.242 201 N CA -0.056 52.980 53.050 -0.023 0.000 0.898 201 N CB 0.643 39.118 38.487 -0.020 0.000 1.100 201 N HN 0.027 nan 8.380 nan 0.000 0.443 202 S N 1.167 116.848 115.700 -0.033 0.000 2.572 202 S HA 0.106 4.575 4.470 -0.001 0.000 0.279 202 S C 0.971 175.510 174.600 -0.100 0.000 1.341 202 S CA -0.545 57.617 58.200 -0.063 0.000 1.043 202 S CB 0.175 63.382 63.200 0.010 0.000 0.887 202 S HN 0.535 nan 8.310 nan 0.000 0.516 203 I N 1.033 121.473 120.570 -0.217 0.000 3.974 203 I HA 0.415 4.584 4.170 -0.001 0.000 0.334 203 I C -0.062 175.951 176.117 -0.174 0.000 1.437 203 I CA -0.683 60.506 61.300 -0.185 0.000 1.113 203 I CB -0.110 37.772 38.000 -0.195 0.000 1.063 203 I HN 0.438 nan 8.210 nan 0.000 0.400 204 H N 2.415 121.472 119.070 -0.022 0.000 2.562 204 H HA 0.334 4.889 4.556 -0.001 0.000 0.352 204 H C -0.060 175.247 175.328 -0.034 0.000 1.125 204 H CA -0.492 55.539 56.048 -0.028 0.000 1.379 204 H CB 2.283 32.037 29.762 -0.014 0.000 1.464 204 H HN 0.251 nan 8.280 nan 0.000 0.563 205 L N 2.476 123.746 121.223 0.078 0.000 2.525 205 L HA 0.027 4.366 4.340 -0.001 0.000 0.278 205 L C 0.382 177.279 176.870 0.044 0.000 1.218 205 L CA 0.256 55.088 54.840 -0.012 0.000 0.878 205 L CB 0.349 42.301 42.059 -0.178 0.000 1.127 205 L HN 0.777 nan 8.230 nan 0.000 0.492 206 T N 3.610 118.199 114.554 0.058 0.000 2.907 206 T HA 0.648 4.997 4.350 -0.001 0.000 0.292 206 T C -0.614 174.163 174.700 0.130 0.000 1.043 206 T CA -0.908 61.247 62.100 0.091 0.000 1.003 206 T CB 1.797 70.712 68.868 0.079 0.000 1.084 206 T HN 0.745 nan 8.240 nan 0.000 0.483 207 M N 2.122 121.812 119.600 0.150 0.000 2.325 207 M HA 0.607 5.086 4.480 -0.001 0.000 0.285 207 M C -1.702 174.695 176.300 0.160 0.000 1.119 207 M CA -0.735 54.677 55.300 0.187 0.000 0.959 207 M CB 1.915 34.662 32.600 0.246 0.000 1.737 207 M HN 0.962 nan 8.290 nan 0.000 0.486 208 A N 3.249 126.172 122.820 0.172 0.000 3.016 208 A HA 0.551 4.871 4.320 -0.001 0.000 0.303 208 A C 0.994 178.682 177.584 0.173 0.000 1.507 208 A CA 0.087 52.216 52.037 0.152 0.000 1.196 208 A CB -0.646 18.442 19.000 0.146 0.000 1.169 208 A HN 1.151 nan 8.150 nan 0.000 0.544 209 G N 1.430 110.324 108.800 0.156 0.000 2.442 209 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.219 209 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.219 209 G C 1.190 176.197 174.900 0.178 0.000 1.141 209 G CA 1.137 46.337 45.100 0.167 0.000 0.763 209 G HN 0.632 nan 8.290 nan 0.000 0.554 210 N N 1.164 119.946 118.700 0.136 0.000 2.244 210 N HA -0.063 4.677 4.740 -0.001 0.000 0.183 210 N C 2.153 177.742 175.510 0.131 0.000 1.016 210 N CA 1.365 54.479 53.050 0.107 0.000 0.866 210 N CB -0.189 38.331 38.487 0.055 0.000 0.980 210 N HN 0.509 nan 8.380 nan 0.000 0.430 211 E N 0.510 120.800 120.200 0.151 0.000 2.170 211 E HA 0.023 4.372 4.350 -0.001 0.000 0.191 211 E C 2.021 178.741 176.600 0.200 0.000 0.981 211 E CA 0.311 56.813 56.400 0.169 0.000 0.830 211 E CB -0.582 29.230 29.700 0.185 0.000 0.775 211 E HN 0.093 nan 8.360 nan 0.000 0.470 212 V N 1.529 121.581 119.914 0.230 0.000 2.343 212 V HA -0.232 3.888 4.120 -0.001 0.000 0.247 212 V C 2.180 178.259 176.094 -0.025 0.000 1.051 212 V CA 1.766 64.173 62.300 0.177 0.000 1.036 212 V CB -0.794 31.151 31.823 0.203 0.000 0.654 212 V HN 0.096 nan 8.190 nan 0.000 0.451 213 F N 1.139 121.038 119.950 -0.085 0.000 2.043 213 F HA -0.311 4.215 4.527 -0.001 0.000 0.297 213 F C 2.497 178.161 175.800 -0.227 0.000 1.118 213 F CA 2.295 60.207 58.000 -0.146 0.000 1.202 213 F CB -0.104 38.849 39.000 -0.079 0.000 0.965 213 F HN 0.030 nan 8.300 nan 0.000 0.482 214 K N -0.422 120.085 120.400 0.180 0.000 2.057 214 K HA -0.110 4.209 4.320 -0.001 0.000 0.206 214 K C 1.865 178.355 176.600 -0.183 0.000 1.050 214 K CA 1.483 57.801 56.287 0.053 0.000 0.935 214 K CB -0.450 32.083 32.500 0.054 0.000 0.715 214 K HN 0.188 nan 8.250 nan 0.000 0.439 215 V N 1.505 121.270 119.914 -0.248 0.000 2.358 215 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 215 V C 2.370 177.964 176.094 -0.833 0.000 1.047 215 V CA 2.008 64.058 62.300 -0.417 0.000 1.035 215 V CB -0.729 30.888 31.823 -0.343 0.000 0.658 215 V HN 0.345 nan 8.190 nan 0.000 0.452 216 A N 0.019 122.138 122.820 -1.169 0.000 1.877 216 A HA -0.171 4.148 4.320 -0.001 0.000 0.216 216 A C 2.410 179.382 177.584 -1.020 0.000 1.186 216 A CA 2.209 53.153 52.037 -1.822 0.000 0.620 216 A CB -0.785 17.325 19.000 -1.484 0.000 0.822 216 A HN 0.325 nan 8.150 nan 0.000 0.443 217 V N -0.242 119.258 119.914 -0.690 0.000 2.295 217 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 217 V C 2.750 178.587 176.094 -0.429 0.000 1.049 217 V CA 2.513 64.532 62.300 -0.468 0.000 1.024 217 V CB -1.362 30.276 31.823 -0.308 0.000 0.648 217 V HN 0.620 nan 8.190 nan 0.000 0.447 218 T N -0.343 113.932 114.554 -0.465 0.000 2.652 218 T HA -0.196 4.153 4.350 -0.001 0.000 0.267 218 T C 1.868 176.169 174.700 -0.664 0.000 1.039 218 T CA 1.684 63.452 62.100 -0.552 0.000 1.153 218 T CB -0.242 68.340 68.868 -0.477 0.000 0.863 218 T HN 0.489 nan 8.240 nan 0.000 0.428 219 E N 0.850 120.671 120.200 -0.633 0.000 2.158 219 E HA 0.100 4.449 4.350 -0.001 0.000 0.191 219 E C 2.365 178.777 176.600 -0.314 0.000 0.982 219 E CA 0.419 56.473 56.400 -0.575 0.000 0.823 219 E CB -0.381 28.634 29.700 -1.142 0.000 0.766 219 E HN 0.454 nan 8.360 nan 0.000 0.468 220 L N 0.645 121.669 121.223 -0.331 0.000 2.131 220 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 220 L C 2.461 179.292 176.870 -0.065 0.000 1.092 220 L CA 1.105 55.868 54.840 -0.129 0.000 0.759 220 L CB -0.423 41.528 42.059 -0.181 0.000 0.903 220 L HN 0.062 nan 8.230 nan 0.000 0.435 221 A N -0.876 121.867 122.820 -0.129 0.000 1.854 221 A HA -0.195 4.124 4.320 -0.001 0.000 0.214 221 A C 2.033 179.662 177.584 0.075 0.000 1.192 221 A CA 1.223 53.232 52.037 -0.047 0.000 0.611 221 A CB -0.876 18.066 19.000 -0.096 0.000 0.832 221 A HN 0.426 nan 8.150 nan 0.000 0.442 222 H N -1.172 117.873 119.070 -0.042 0.000 2.387 222 H HA -0.082 4.473 4.556 -0.001 0.000 0.299 222 H C 2.022 177.377 175.328 0.045 0.000 1.099 222 H CA 1.289 57.334 56.048 -0.004 0.000 1.315 222 H CB -0.030 29.724 29.762 -0.014 0.000 1.380 222 H HN 0.499 nan 8.280 nan 0.000 0.513 223 I N 0.507 121.212 120.570 0.224 0.000 2.676 223 I HA -0.188 3.982 4.170 -0.001 0.000 0.259 223 I C 1.811 178.002 176.117 0.123 0.000 1.194 223 I CA 0.432 61.873 61.300 0.235 0.000 1.473 223 I CB 0.100 38.331 38.000 0.385 0.000 1.096 223 I HN 0.042 nan 8.210 nan 0.000 0.443 224 V N 1.102 121.079 119.914 0.105 0.000 2.307 224 V HA -0.278 3.841 4.120 -0.001 0.000 0.245 224 V C 2.087 178.202 176.094 0.035 0.000 1.045 224 V CA 2.099 64.439 62.300 0.067 0.000 1.024 224 V CB -0.764 31.096 31.823 0.062 0.000 0.651 224 V HN 0.425 nan 8.190 nan 0.000 0.449 225 D N -0.208 120.219 120.400 0.044 0.000 2.116 225 D HA -0.225 4.414 4.640 -0.001 0.000 0.193 225 D C 2.175 178.465 176.300 -0.016 0.000 0.998 225 D CA 1.755 55.766 54.000 0.017 0.000 0.836 225 D CB -0.224 40.588 40.800 0.020 0.000 0.951 225 D HN 0.610 nan 8.370 nan 0.000 0.449 226 E N -0.067 120.121 120.200 -0.020 0.000 2.077 226 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 226 E C 1.675 178.145 176.600 -0.217 0.000 0.989 226 E CA 1.351 57.707 56.400 -0.073 0.000 0.800 226 E CB 0.128 29.822 29.700 -0.010 0.000 0.746 226 E HN 0.136 nan 8.360 nan 0.000 0.452 227 T N 1.413 115.812 114.554 -0.258 0.000 2.777 227 T HA -0.089 4.260 4.350 -0.001 0.000 0.266 227 T C 1.909 176.547 174.700 -0.102 0.000 1.040 227 T CA 1.057 62.944 62.100 -0.356 0.000 1.141 227 T CB -0.124 68.677 68.868 -0.113 0.000 0.868 227 T HN 0.149 nan 8.240 nan 0.000 0.444 228 L N 0.705 121.904 121.223 -0.039 0.000 2.056 228 L HA -0.003 4.336 4.340 -0.001 0.000 0.207 228 L C 3.072 179.942 176.870 -0.000 0.000 1.078 228 L CA 1.090 55.930 54.840 0.001 0.000 0.749 228 L CB -0.679 41.385 42.059 0.008 0.000 0.901 228 L HN 0.231 nan 8.230 nan 0.000 0.433 229 A N 0.229 123.040 122.820 -0.016 0.000 1.902 229 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 229 A C 2.502 180.092 177.584 0.010 0.000 1.181 229 A CA 1.622 53.656 52.037 -0.005 0.000 0.623 229 A CB -0.682 18.310 19.000 -0.012 0.000 0.818 229 A HN 0.389 nan 8.150 nan 0.000 0.443 230 A N -0.280 122.546 122.820 0.009 0.000 2.070 230 A HA -0.156 4.164 4.320 -0.001 0.000 0.220 230 A C 1.529 179.158 177.584 0.075 0.000 1.159 230 A CA 1.709 53.784 52.037 0.064 0.000 0.656 230 A CB -0.581 18.507 19.000 0.146 0.000 0.800 230 A HN 0.686 nan 8.150 nan 0.000 0.453 231 N N -0.666 118.071 118.700 0.060 0.000 2.187 231 N HA 0.076 4.816 4.740 -0.001 0.000 0.212 231 N C -0.225 175.307 175.510 0.036 0.000 1.152 231 N CA 0.015 53.100 53.050 0.058 0.000 0.872 231 N CB 0.407 38.935 38.487 0.068 0.000 1.025 231 N HN 0.293 nan 8.380 nan 0.000 0.514 232 N N 0.317 119.033 118.700 0.028 0.000 2.753 232 N HA -0.181 4.558 4.740 -0.001 0.000 0.251 232 N C -0.891 174.628 175.510 0.016 0.000 1.097 232 N CA 0.769 53.831 53.050 0.019 0.000 0.786 232 N CB -1.262 37.236 38.487 0.019 0.000 1.137 232 N HN 0.360 nan 8.380 nan 0.000 0.566 233 L N 0.735 121.969 121.223 0.018 0.000 2.350 233 L HA 0.262 4.601 4.340 -0.001 0.000 0.275 233 L C 0.995 177.871 176.870 0.011 0.000 1.099 233 L CA -0.273 54.577 54.840 0.016 0.000 0.808 233 L CB 0.965 43.037 42.059 0.023 0.000 1.149 233 L HN 0.023 nan 8.230 nan 0.000 0.442 234 D N 2.102 122.506 120.400 0.007 0.000 2.264 234 D HA 0.054 4.693 4.640 -0.001 0.000 0.249 234 D C 0.820 177.122 176.300 0.002 0.000 1.070 234 D CA -0.386 53.616 54.000 0.003 0.000 0.912 234 D CB 1.381 42.181 40.800 -0.001 0.000 1.193 234 D HN 0.454 nan 8.370 nan 0.000 0.427 235 R N 1.070 121.570 120.500 -0.000 0.000 2.241 235 R HA -0.121 4.218 4.340 -0.001 0.000 0.224 235 R C 1.994 178.287 176.300 -0.013 0.000 1.101 235 R CA 1.315 57.413 56.100 -0.002 0.000 0.995 235 R CB 0.045 30.344 30.300 -0.002 0.000 0.870 235 R HN 0.445 nan 8.270 nan 0.000 0.463 236 S N -0.641 115.050 115.700 -0.016 0.000 2.481 236 S HA -0.094 4.376 4.470 -0.001 0.000 0.231 236 S C 1.436 176.020 174.600 -0.028 0.000 0.996 236 S CA 0.468 58.652 58.200 -0.026 0.000 0.942 236 S CB 0.160 63.347 63.200 -0.022 0.000 0.768 236 S HN 0.421 nan 8.310 nan 0.000 0.520 237 Q N 0.196 119.988 119.800 -0.014 0.000 2.403 237 Q HA 0.353 4.692 4.340 -0.001 0.000 0.203 237 Q C 0.131 176.128 176.000 -0.005 0.000 0.932 237 Q CA -0.039 55.759 55.803 -0.008 0.000 0.945 237 Q CB 0.106 28.846 28.738 0.003 0.000 1.045 237 Q HN 0.533 nan 8.270 nan 0.000 0.511 238 L N 1.553 122.769 121.223 -0.012 0.000 2.290 238 L HA 0.060 4.400 4.340 -0.001 0.000 0.284 238 L C 0.206 177.036 176.870 -0.067 0.000 1.078 238 L CA -0.139 54.699 54.840 -0.004 0.000 0.815 238 L CB 0.781 42.845 42.059 0.008 0.000 1.162 238 L HN 0.129 nan 8.230 nan 0.000 0.435 239 D N 3.320 123.681 120.400 -0.066 0.000 2.259 239 D HA 0.020 4.659 4.640 -0.001 0.000 0.216 239 D C -0.664 175.323 176.300 -0.522 0.000 0.961 239 D CA 1.044 54.876 54.000 -0.279 0.000 0.878 239 D CB 0.329 41.036 40.800 -0.154 0.000 1.009 239 D HN 0.381 nan 8.370 nan 0.000 0.490 240 W N 0.675 121.997 121.300 0.036 0.000 2.998 240 W HA 0.434 5.093 4.660 -0.001 0.000 0.335 240 W C -1.030 175.515 176.519 0.044 0.000 1.110 240 W CA -0.927 56.434 57.345 0.028 0.000 1.230 240 W CB 1.473 30.942 29.460 0.016 0.000 1.405 240 W HN -0.281 nan 8.180 nan 0.000 0.493 241 L N 4.020 125.425 121.223 0.303 0.000 2.282 241 L HA 0.718 5.057 4.340 -0.001 0.000 0.288 241 L C -0.833 176.158 176.870 0.201 0.000 1.033 241 L CA -0.591 54.374 54.840 0.209 0.000 0.807 241 L CB 1.332 43.471 42.059 0.133 0.000 1.209 241 L HN 0.248 nan 8.230 nan 0.000 0.423 242 V N 7.528 127.540 119.914 0.162 0.000 2.250 242 V HA 0.416 4.535 4.120 -0.001 0.000 0.268 242 V C -2.154 174.007 176.094 0.111 0.000 1.043 242 V CA -1.154 61.208 62.300 0.105 0.000 0.814 242 V CB 0.709 32.580 31.823 0.079 0.000 1.072 242 V HN 0.698 nan 8.190 nan 0.000 0.451 243 P HA 0.191 nan 4.420 nan 0.000 0.284 243 P C -0.197 177.167 177.300 0.106 0.000 1.258 243 P CA -0.388 62.775 63.100 0.106 0.000 0.824 243 P CB 0.823 32.561 31.700 0.063 0.000 1.038 244 H N 2.642 121.759 119.070 0.079 0.000 2.972 244 H HA -0.017 4.538 4.556 -0.001 0.000 0.343 244 H C -0.082 175.265 175.328 0.031 0.000 1.054 244 H CA 0.522 56.614 56.048 0.074 0.000 1.412 244 H CB 0.630 30.462 29.762 0.115 0.000 1.385 244 H HN 0.308 nan 8.280 nan 0.000 0.600 245 Q N 4.619 124.022 119.800 -0.661 0.000 2.963 245 Q HA 0.205 4.544 4.340 -0.001 0.000 0.262 245 Q C 0.552 176.264 176.000 -0.481 0.000 1.318 245 Q CA -0.029 55.522 55.803 -0.421 0.000 1.089 245 Q CB 1.046 29.627 28.738 -0.261 0.000 1.424 245 Q HN 0.668 nan 8.270 nan 0.000 0.560 246 A N 2.001 124.618 122.820 -0.339 0.000 1.943 246 A HA 0.073 4.392 4.320 -0.001 0.000 0.213 246 A C 0.731 178.229 177.584 -0.144 0.000 1.181 246 A CA 0.751 52.694 52.037 -0.156 0.000 0.653 246 A CB 0.347 19.390 19.000 0.070 0.000 0.833 246 A HN 0.581 nan 8.150 nan 0.000 0.451 247 N N -2.168 116.453 118.700 -0.133 0.000 2.864 247 N HA 0.216 4.956 4.740 -0.001 0.000 0.247 247 N C -0.163 175.291 175.510 -0.093 0.000 1.071 247 N CA -0.475 52.515 53.050 -0.101 0.000 1.056 247 N CB 0.738 39.162 38.487 -0.104 0.000 1.661 247 N HN -0.041 nan 8.380 nan 0.000 0.570 248 L N 3.785 124.975 121.223 -0.055 0.000 2.093 248 L HA 0.177 4.517 4.340 -0.001 0.000 0.208 248 L C 2.031 178.886 176.870 -0.024 0.000 1.085 248 L CA 1.688 56.502 54.840 -0.044 0.000 0.755 248 L CB -0.317 41.726 42.059 -0.028 0.000 0.904 248 L HN 0.637 nan 8.230 nan 0.000 0.435 249 R N -0.598 119.916 120.500 0.023 0.000 2.081 249 R HA -0.106 4.234 4.340 -0.001 0.000 0.235 249 R C 2.279 178.584 176.300 0.008 0.000 1.131 249 R CA 1.832 57.997 56.100 0.108 0.000 0.960 249 R CB -0.444 30.037 30.300 0.301 0.000 0.856 249 R HN 0.406 nan 8.270 nan 0.000 0.436 250 I N 0.611 121.031 120.570 -0.250 0.000 2.252 250 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 250 I C 2.274 178.227 176.117 -0.274 0.000 1.102 250 I CA 1.358 62.340 61.300 -0.531 0.000 1.385 250 I CB -0.235 37.387 38.000 -0.629 0.000 1.064 250 I HN 0.137 nan 8.210 nan 0.000 0.414 251 I N 0.103 120.573 120.570 -0.167 0.000 2.179 251 I HA -0.267 3.902 4.170 -0.001 0.000 0.242 251 I C 2.646 178.723 176.117 -0.068 0.000 1.088 251 I CA 1.246 62.485 61.300 -0.102 0.000 1.357 251 I CB -0.347 37.611 38.000 -0.070 0.000 1.051 251 I HN 0.133 nan 8.210 nan 0.000 0.409 252 S N 0.826 116.498 115.700 -0.047 0.000 2.370 252 S HA -0.188 4.282 4.470 -0.001 0.000 0.226 252 S C 2.249 176.839 174.600 -0.017 0.000 1.033 252 S CA 1.438 59.626 58.200 -0.019 0.000 1.011 252 S CB -0.398 62.802 63.200 0.000 0.000 0.852 252 S HN 0.553 nan 8.310 nan 0.000 0.457 253 A N 1.186 123.997 122.820 -0.015 0.000 1.930 253 A HA -0.090 4.229 4.320 -0.001 0.000 0.217 253 A C 2.308 179.863 177.584 -0.047 0.000 1.175 253 A CA 1.923 53.960 52.037 -0.000 0.000 0.627 253 A CB -1.218 17.820 19.000 0.064 0.000 0.815 253 A HN 0.480 nan 8.150 nan 0.000 0.443 254 T N 0.378 114.879 114.554 -0.089 0.000 2.708 254 T HA -0.040 4.309 4.350 -0.001 0.000 0.266 254 T C 2.253 176.925 174.700 -0.047 0.000 1.037 254 T CA 1.676 63.721 62.100 -0.091 0.000 1.146 254 T CB -0.476 68.330 68.868 -0.104 0.000 0.865 254 T HN 0.590 nan 8.240 nan 0.000 0.435 255 A N 1.457 124.258 122.820 -0.033 0.000 1.933 255 A HA -0.103 4.217 4.320 -0.001 0.000 0.218 255 A C 2.223 179.797 177.584 -0.016 0.000 1.175 255 A CA 1.937 53.964 52.037 -0.017 0.000 0.628 255 A CB -0.535 18.458 19.000 -0.011 0.000 0.814 255 A HN 0.493 nan 8.150 nan 0.000 0.444 256 K N -0.049 120.341 120.400 -0.016 0.000 2.057 256 K HA -0.180 4.140 4.320 -0.001 0.000 0.207 256 K C 2.138 178.731 176.600 -0.012 0.000 1.049 256 K CA 1.811 58.091 56.287 -0.012 0.000 0.931 256 K CB -0.193 32.303 32.500 -0.007 0.000 0.714 256 K HN 0.417 nan 8.250 nan 0.000 0.440 257 K N 0.534 120.923 120.400 -0.017 0.000 2.209 257 K HA -0.077 4.242 4.320 -0.001 0.000 0.204 257 K C 1.724 178.321 176.600 -0.005 0.000 1.048 257 K CA 0.996 57.274 56.287 -0.016 0.000 0.940 257 K CB 0.075 32.554 32.500 -0.035 0.000 0.729 257 K HN 0.193 nan 8.250 nan 0.000 0.451 258 L N -0.425 120.794 121.223 -0.007 0.000 2.558 258 L HA 0.159 4.499 4.340 -0.001 0.000 0.225 258 L C 0.984 177.853 176.870 -0.002 0.000 1.128 258 L CA 0.390 55.231 54.840 0.002 0.000 0.868 258 L CB 0.149 42.210 42.059 0.003 0.000 1.006 258 L HN 0.484 nan 8.230 nan 0.000 0.454 259 G N 1.264 110.059 108.800 -0.007 0.000 2.221 259 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.265 259 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.265 259 G C 0.088 174.979 174.900 -0.015 0.000 1.041 259 G CA 0.480 45.574 45.100 -0.010 0.000 0.807 259 G HN 0.336 nan 8.290 nan 0.000 0.502 260 M N 1.071 120.662 119.600 -0.015 0.000 2.300 260 M HA 0.623 5.103 4.480 -0.001 0.000 0.348 260 M C 0.702 176.988 176.300 -0.024 0.000 1.151 260 M CA -0.559 54.728 55.300 -0.021 0.000 1.046 260 M CB 1.428 34.020 32.600 -0.014 0.000 1.647 260 M HN 0.288 nan 8.290 nan 0.000 0.451 261 S N 4.012 119.690 115.700 -0.036 0.000 2.549 261 S HA 0.147 4.616 4.470 -0.001 0.000 0.279 261 S C 1.245 175.830 174.600 -0.025 0.000 1.321 261 S CA -0.588 57.591 58.200 -0.035 0.000 1.054 261 S CB 0.647 63.816 63.200 -0.051 0.000 0.899 261 S HN 0.900 nan 8.310 nan 0.000 0.497 262 M N 2.963 122.557 119.600 -0.011 0.000 2.446 262 M HA -0.063 4.416 4.480 -0.001 0.000 0.263 262 M C 0.986 177.301 176.300 0.025 0.000 1.066 262 M CA 0.949 56.255 55.300 0.009 0.000 1.087 262 M CB -1.337 31.267 32.600 0.007 0.000 1.406 262 M HN 0.639 nan 8.290 nan 0.000 0.459 263 D N 0.746 121.142 120.400 -0.006 0.000 2.221 263 D HA -0.125 4.515 4.640 -0.001 0.000 0.204 263 D C 0.937 177.200 176.300 -0.063 0.000 0.982 263 D CA 1.048 55.040 54.000 -0.013 0.000 0.857 263 D CB -0.353 40.413 40.800 -0.056 0.000 0.934 263 D HN 0.452 nan 8.370 nan 0.000 0.475 264 N N -0.719 117.914 118.700 -0.112 0.000 2.235 264 N HA 0.088 4.828 4.740 -0.001 0.000 0.209 264 N C -0.814 174.769 175.510 0.122 0.000 1.122 264 N CA -0.039 52.859 53.050 -0.253 0.000 0.845 264 N CB 1.228 39.552 38.487 -0.271 0.000 1.004 264 N HN -0.114 nan 8.380 nan 0.000 0.499 265 V N 1.041 121.086 119.914 0.218 0.000 2.495 265 V HA 0.329 4.449 4.120 -0.001 0.000 0.298 265 V C -0.018 176.215 176.094 0.231 0.000 1.031 265 V CA -0.993 61.441 62.300 0.224 0.000 0.871 265 V CB 2.123 34.004 31.823 0.097 0.000 0.988 265 V HN -0.193 nan 8.190 nan 0.000 0.432 266 V N 5.834 125.843 119.914 0.159 0.000 2.408 266 V HA 0.319 4.438 4.120 -0.001 0.000 0.267 266 V C -0.011 176.062 176.094 -0.036 0.000 1.047 266 V CA -0.175 62.125 62.300 -0.000 0.000 0.937 266 V CB 1.348 33.097 31.823 -0.122 0.000 0.999 266 V HN 0.618 nan 8.190 nan 0.000 0.472 267 V N 4.785 124.664 119.914 -0.059 0.000 2.448 267 V HA 0.494 4.613 4.120 -0.001 0.000 0.295 267 V C 0.740 176.743 176.094 -0.152 0.000 1.025 267 V CA 0.106 62.353 62.300 -0.088 0.000 0.859 267 V CB 1.735 33.523 31.823 -0.058 0.000 0.988 267 V HN 0.989 nan 8.190 nan 0.000 0.431 268 T N 0.288 114.714 114.554 -0.212 0.000 3.041 268 T HA 0.066 4.415 4.350 -0.001 0.000 0.276 268 T C 1.387 175.884 174.700 -0.338 0.000 0.948 268 T CA 0.381 62.256 62.100 -0.375 0.000 0.885 268 T CB -0.026 68.487 68.868 -0.592 0.000 1.175 268 T HN 0.439 nan 8.240 nan 0.000 0.529 269 L N 1.949 123.056 121.223 -0.192 0.000 2.187 269 L HA 0.046 4.385 4.340 -0.001 0.000 0.213 269 L C 1.959 178.786 176.870 -0.073 0.000 1.100 269 L CA 2.089 56.858 54.840 -0.119 0.000 0.765 269 L CB -1.261 40.728 42.059 -0.116 0.000 0.904 269 L HN 0.257 nan 8.230 nan 0.000 0.437 270 D N 0.263 120.615 120.400 -0.080 0.000 2.264 270 D HA -0.225 4.414 4.640 -0.001 0.000 0.208 270 D C 1.942 178.235 176.300 -0.012 0.000 0.966 270 D CA 1.349 55.323 54.000 -0.043 0.000 0.864 270 D CB -0.176 40.596 40.800 -0.045 0.000 0.933 270 D HN 0.538 nan 8.370 nan 0.000 0.499 271 R N -1.199 119.295 120.500 -0.011 0.000 2.279 271 R HA 0.230 4.569 4.340 -0.001 0.000 0.195 271 R C 1.787 178.284 176.300 0.328 0.000 0.905 271 R CA 0.157 56.324 56.100 0.112 0.000 1.044 271 R CB 0.268 30.625 30.300 0.095 0.000 1.056 271 R HN 0.381 nan 8.270 nan 0.000 0.535 272 H N -0.701 118.392 119.070 0.038 0.000 2.729 272 H HA 0.249 4.805 4.556 -0.001 0.000 0.263 272 H C 0.985 176.332 175.328 0.031 0.000 0.961 272 H CA -0.179 55.903 56.048 0.056 0.000 1.217 272 H CB 0.945 30.699 29.762 -0.015 0.000 1.447 272 H HN 0.276 nan 8.280 nan 0.000 0.496 273 G N 1.941 110.803 108.800 0.104 0.000 2.641 273 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.254 273 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.254 273 G C -0.275 174.617 174.900 -0.012 0.000 1.315 273 G CA -0.119 44.989 45.100 0.014 0.000 0.907 273 G HN 0.432 nan 8.290 nan 0.000 0.572 274 N N 1.017 119.674 118.700 -0.072 0.000 2.420 274 N HA 0.432 5.171 4.740 -0.001 0.000 0.249 274 N C 1.185 176.798 175.510 0.172 0.000 1.033 274 N CA 0.561 53.583 53.050 -0.047 0.000 0.944 274 N CB 0.680 39.034 38.487 -0.222 0.000 1.113 274 N HN 0.983 nan 8.380 nan 0.000 0.502 275 T N 0.264 114.925 114.554 0.178 0.000 3.214 275 T HA 0.196 4.545 4.350 -0.001 0.000 0.264 275 T C 0.887 175.748 174.700 0.268 0.000 1.012 275 T CA 0.022 62.248 62.100 0.211 0.000 0.901 275 T CB -0.255 68.682 68.868 0.115 0.000 1.070 275 T HN 0.434 nan 8.240 nan 0.000 0.561 276 S N 1.619 117.574 115.700 0.424 0.000 4.114 276 S HA -0.374 4.095 4.470 -0.001 0.000 0.618 276 S C 1.889 176.663 174.600 0.290 0.000 1.937 276 S CA 1.617 60.047 58.200 0.384 0.000 4.228 276 S CB -1.675 61.667 63.200 0.237 0.000 0.216 276 S HN 1.490 nan 8.310 nan 0.000 0.528 277 A N 0.903 123.836 122.820 0.188 0.000 2.070 277 A HA 0.329 4.649 4.320 -0.001 0.000 0.220 277 A C 2.428 180.116 177.584 0.174 0.000 1.159 277 A CA 2.348 54.502 52.037 0.194 0.000 0.656 277 A CB -1.154 17.951 19.000 0.174 0.000 0.800 277 A HN 1.627 nan 8.150 nan 0.000 0.453 278 A N -0.982 121.918 122.820 0.133 0.000 2.067 278 A HA 0.064 4.383 4.320 -0.001 0.000 0.217 278 A C 2.302 179.897 177.584 0.018 0.000 1.156 278 A CA 1.567 53.635 52.037 0.050 0.000 0.683 278 A CB -0.624 18.407 19.000 0.053 0.000 0.808 278 A HN 0.508 nan 8.150 nan 0.000 0.455 279 S N -0.357 115.413 115.700 0.116 0.000 2.348 279 S HA -0.140 4.329 4.470 -0.001 0.000 0.221 279 S C 1.933 176.547 174.600 0.023 0.000 1.033 279 S CA 1.814 60.068 58.200 0.089 0.000 1.010 279 S CB -0.460 62.792 63.200 0.087 0.000 0.891 279 S HN 0.299 nan 8.310 nan 0.000 0.442 280 V N 3.908 123.851 119.914 0.048 0.000 2.295 280 V HA -0.084 4.036 4.120 -0.001 0.000 0.246 280 V C -0.560 175.401 176.094 -0.221 0.000 1.049 280 V CA 2.102 64.388 62.300 -0.023 0.000 1.024 280 V CB -1.646 30.241 31.823 0.106 0.000 0.648 280 V HN 0.534 nan 8.190 nan 0.000 0.447 281 P HA -0.101 nan 4.420 nan 0.000 0.219 281 P C 1.761 178.909 177.300 -0.255 0.000 1.150 281 P CA 1.430 64.167 63.100 -0.605 0.000 0.814 281 P CB -0.205 30.886 31.700 -1.016 0.000 0.787 282 C N -0.001 119.203 119.300 -0.160 0.000 2.440 282 C HA 0.078 4.537 4.460 -0.001 0.000 0.278 282 C C 3.158 178.129 174.990 -0.033 0.000 1.295 282 C CA 1.191 60.174 59.018 -0.059 0.000 1.738 282 C CB -1.682 26.061 27.740 0.006 0.000 1.987 282 C HN 0.247 nan 8.230 nan 0.000 0.492 283 A N 0.176 122.963 122.820 -0.056 0.000 1.898 283 A HA -0.108 4.211 4.320 -0.001 0.000 0.216 283 A C 2.026 179.532 177.584 -0.132 0.000 1.181 283 A CA 1.536 53.515 52.037 -0.097 0.000 0.620 283 A CB -0.648 18.297 19.000 -0.092 0.000 0.819 283 A HN 0.490 nan 8.150 nan 0.000 0.442 284 L N 0.424 121.575 121.223 -0.121 0.000 2.017 284 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 284 L C 1.968 178.744 176.870 -0.156 0.000 1.073 284 L CA 2.878 57.639 54.840 -0.131 0.000 0.745 284 L CB -0.688 41.337 42.059 -0.057 0.000 0.894 284 L HN 0.483 nan 8.230 nan 0.000 0.432 285 D N -0.892 119.437 120.400 -0.119 0.000 2.144 285 D HA -0.268 4.371 4.640 -0.001 0.000 0.199 285 D C 2.127 178.355 176.300 -0.120 0.000 0.984 285 D CA 1.467 55.405 54.000 -0.102 0.000 0.834 285 D CB -0.066 40.689 40.800 -0.075 0.000 0.955 285 D HN 0.588 nan 8.370 nan 0.000 0.465 286 E N -0.619 119.510 120.200 -0.119 0.000 2.047 286 E HA -0.166 4.183 4.350 -0.001 0.000 0.191 286 E C 1.930 178.421 176.600 -0.181 0.000 0.987 286 E CA 1.007 57.333 56.400 -0.123 0.000 0.799 286 E CB -0.183 29.452 29.700 -0.108 0.000 0.752 286 E HN 0.327 nan 8.360 nan 0.000 0.449 287 A N 0.336 123.006 122.820 -0.250 0.000 2.014 287 A HA -0.055 4.264 4.320 -0.001 0.000 0.218 287 A C 2.265 179.632 177.584 -0.360 0.000 1.163 287 A CA 0.860 52.677 52.037 -0.367 0.000 0.652 287 A CB -0.193 18.491 19.000 -0.526 0.000 0.808 287 A HN 0.215 nan 8.150 nan 0.000 0.449 288 V N -0.155 119.577 119.914 -0.303 0.000 2.323 288 V HA -0.179 3.940 4.120 -0.001 0.000 0.244 288 V C 2.527 178.515 176.094 -0.177 0.000 1.041 288 V CA 1.982 64.118 62.300 -0.273 0.000 1.025 288 V CB -0.664 31.015 31.823 -0.240 0.000 0.656 288 V HN 0.517 nan 8.190 nan 0.000 0.451 289 R N 0.881 121.297 120.500 -0.141 0.000 2.193 289 R HA -0.085 4.254 4.340 -0.001 0.000 0.213 289 R C 1.526 177.771 176.300 -0.090 0.000 1.055 289 R CA 1.343 57.385 56.100 -0.097 0.000 0.995 289 R CB -0.220 30.034 30.300 -0.077 0.000 0.893 289 R HN 0.740 nan 8.270 nan 0.000 0.459 290 D N -1.386 118.947 120.400 -0.113 0.000 2.349 290 D HA 0.074 4.713 4.640 -0.001 0.000 0.214 290 D C 1.041 177.286 176.300 -0.093 0.000 1.063 290 D CA 0.585 54.529 54.000 -0.094 0.000 0.847 290 D CB 0.540 41.283 40.800 -0.096 0.000 0.933 290 D HN 0.181 nan 8.370 nan 0.000 0.513 291 G N 0.735 109.467 108.800 -0.114 0.000 2.175 291 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.244 291 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.244 291 G C 1.259 176.106 174.900 -0.088 0.000 0.982 291 G CA 0.252 45.300 45.100 -0.086 0.000 0.641 291 G HN 0.388 nan 8.290 nan 0.000 0.527 292 R N -0.270 120.126 120.500 -0.173 0.000 2.073 292 R HA 0.141 4.481 4.340 -0.001 0.000 0.234 292 R C 1.275 177.449 176.300 -0.210 0.000 1.134 292 R CA 1.150 57.131 56.100 -0.198 0.000 0.952 292 R CB -0.107 29.873 30.300 -0.534 0.000 0.850 292 R HN 0.499 nan 8.270 nan 0.000 0.433 293 I N 2.461 122.773 120.570 -0.430 0.000 2.363 293 I HA 0.040 4.209 4.170 -0.001 0.000 0.292 293 I C -0.231 175.799 176.117 -0.146 0.000 1.075 293 I CA 0.187 61.274 61.300 -0.355 0.000 1.333 293 I CB 0.835 38.466 38.000 -0.616 0.000 1.415 293 I HN 0.036 nan 8.210 nan 0.000 0.502 294 K N 7.358 127.782 120.400 0.039 0.000 2.156 294 K HA 0.499 4.819 4.320 -0.001 0.000 0.250 294 K C -2.506 174.148 176.600 0.089 0.000 0.955 294 K CA -1.861 54.459 56.287 0.055 0.000 0.855 294 K CB 0.837 33.393 32.500 0.094 0.000 1.101 294 K HN 0.186 nan 8.250 nan 0.000 0.434 295 P HA -0.031 nan 4.420 nan 0.000 0.264 295 P C 0.515 177.885 177.300 0.118 0.000 1.193 295 P CA 0.842 64.014 63.100 0.120 0.000 0.763 295 P CB 0.524 32.276 31.700 0.085 0.000 0.810 296 G N 1.579 110.464 108.800 0.141 0.000 2.234 296 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.235 296 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.235 296 G C 0.145 175.120 174.900 0.126 0.000 0.997 296 G CA -0.399 44.765 45.100 0.106 0.000 0.623 296 G HN 0.560 nan 8.290 nan 0.000 0.514 297 Q N -0.276 119.632 119.800 0.181 0.000 2.306 297 Q HA 0.606 4.945 4.340 -0.001 0.000 0.241 297 Q C -0.421 175.727 176.000 0.246 0.000 0.948 297 Q CA -0.552 55.372 55.803 0.200 0.000 0.886 297 Q CB 1.771 30.668 28.738 0.265 0.000 1.227 297 Q HN 0.297 nan 8.270 nan 0.000 0.457 298 L N 2.374 123.714 121.223 0.195 0.000 2.264 298 L HA 0.357 4.696 4.340 -0.001 0.000 0.289 298 L C -1.253 175.771 176.870 0.256 0.000 1.044 298 L CA -0.243 54.710 54.840 0.189 0.000 0.807 298 L CB 1.365 43.487 42.059 0.105 0.000 1.192 298 L HN 0.324 nan 8.230 nan 0.000 0.425 299 V N 6.426 126.530 119.914 0.318 0.000 2.540 299 V HA 0.463 4.582 4.120 -0.001 0.000 0.302 299 V C -0.434 175.822 176.094 0.269 0.000 1.035 299 V CA -0.672 61.842 62.300 0.356 0.000 0.873 299 V CB 1.873 33.983 31.823 0.478 0.000 0.992 299 V HN 0.651 nan 8.190 nan 0.000 0.428 300 L N 5.889 127.253 121.223 0.235 0.000 2.319 300 L HA 0.619 4.958 4.340 -0.001 0.000 0.281 300 L C -0.966 176.024 176.870 0.200 0.000 1.005 300 L CA -0.450 54.507 54.840 0.195 0.000 0.828 300 L CB 1.165 43.317 42.059 0.155 0.000 1.227 300 L HN 0.552 nan 8.230 nan 0.000 0.415 301 L N 4.990 126.338 121.223 0.209 0.000 2.307 301 L HA 0.574 4.913 4.340 -0.001 0.000 0.282 301 L C -0.286 176.713 176.870 0.216 0.000 1.051 301 L CA -0.457 54.514 54.840 0.217 0.000 0.804 301 L CB 1.435 43.649 42.059 0.258 0.000 1.197 301 L HN 0.633 nan 8.230 nan 0.000 0.431 302 E N 2.361 122.691 120.200 0.217 0.000 2.390 302 E HA 0.890 5.239 4.350 -0.001 0.000 0.277 302 E C -1.696 175.060 176.600 0.260 0.000 0.939 302 E CA -1.114 55.426 56.400 0.234 0.000 0.769 302 E CB 2.450 32.273 29.700 0.205 0.000 1.251 302 E HN 0.640 nan 8.360 nan 0.000 0.450 303 A N 1.643 124.640 122.820 0.295 0.000 2.589 303 A HA 0.706 5.025 4.320 -0.001 0.000 0.296 303 A C -2.104 175.686 177.584 0.343 0.000 1.062 303 A CA -0.743 51.472 52.037 0.297 0.000 0.686 303 A CB 1.312 20.459 19.000 0.246 0.000 1.282 303 A HN 0.621 nan 8.150 nan 0.000 0.404 304 F N 0.895 120.892 119.950 0.078 0.000 2.578 304 F HA 0.778 5.305 4.527 -0.001 0.000 0.311 304 F C 0.248 176.009 175.800 -0.064 0.000 1.094 304 F CA 0.677 58.708 58.000 0.053 0.000 0.923 304 F CB 2.156 41.097 39.000 -0.098 0.000 1.230 304 F HN 1.182 nan 8.300 nan 0.000 0.450 305 G N 2.060 110.567 108.800 -0.489 0.000 2.606 305 G HA2 0.443 4.403 3.960 -0.001 0.000 0.300 305 G HA3 0.443 4.403 3.960 -0.001 0.000 0.300 305 G C -0.802 173.990 174.900 -0.180 0.000 1.360 305 G CA -0.364 44.591 45.100 -0.242 0.000 0.783 305 G HN 0.981 nan 8.290 nan 0.000 0.484 306 G N -1.400 107.428 108.800 0.045 0.000 2.391 306 G HA2 0.511 4.470 3.960 -0.001 0.000 0.234 306 G HA3 0.511 4.470 3.960 -0.001 0.000 0.234 306 G C 0.991 175.977 174.900 0.143 0.000 1.284 306 G CA 1.241 46.450 45.100 0.181 0.000 0.873 306 G HN 2.005 nan 8.290 nan 0.000 0.549 307 G N 1.251 110.182 108.800 0.219 0.000 3.957 307 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.131 307 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.131 307 G C 0.028 175.005 174.900 0.129 0.000 2.236 307 G CA -0.600 44.581 45.100 0.135 0.000 1.096 307 G HN 0.503 nan 8.290 nan 0.000 0.322 308 F N 3.181 123.243 119.950 0.186 0.000 2.450 308 F HA 0.611 5.137 4.527 -0.001 0.000 0.339 308 F C 1.178 177.028 175.800 0.084 0.000 1.146 308 F CA 0.031 58.068 58.000 0.061 0.000 1.267 308 F CB 1.330 40.390 39.000 0.099 0.000 1.178 308 F HN 0.386 nan 8.300 nan 0.000 0.585 309 T N -0.473 114.168 114.554 0.145 0.000 2.906 309 T HA 0.759 5.108 4.350 -0.001 0.000 0.295 309 T C -1.302 173.555 174.700 0.263 0.000 1.061 309 T CA -0.881 61.280 62.100 0.102 0.000 1.000 309 T CB 1.964 70.771 68.868 -0.102 0.000 1.103 309 T HN 0.687 nan 8.240 nan 0.000 0.486 310 W N -0.306 121.084 121.300 0.150 0.000 3.074 310 W HA 0.827 5.486 4.660 -0.001 0.000 0.332 310 W C -0.698 175.989 176.519 0.280 0.000 1.253 310 W CA -1.129 56.336 57.345 0.200 0.000 1.180 310 W CB 0.970 30.600 29.460 0.283 0.000 1.445 310 W HN 1.086 nan 8.180 nan 0.000 0.573 311 G N 0.549 109.595 108.800 0.408 0.000 2.576 311 G HA2 0.664 4.623 3.960 -0.001 0.000 0.290 311 G HA3 0.664 4.623 3.960 -0.001 0.000 0.290 311 G C -1.446 173.598 174.900 0.239 0.000 1.442 311 G CA -0.376 44.843 45.100 0.197 0.000 0.792 311 G HN 1.338 nan 8.290 nan 0.000 0.491 312 S N -1.470 114.340 115.700 0.183 0.000 2.607 312 S HA 0.936 5.406 4.470 -0.001 0.000 0.273 312 S C -0.672 174.028 174.600 0.168 0.000 1.148 312 S CA -0.105 58.221 58.200 0.210 0.000 0.833 312 S CB 1.869 65.215 63.200 0.243 0.000 1.130 312 S HN 2.390 nan 8.310 nan 0.000 0.470 313 A N 0.792 123.716 122.820 0.174 0.000 2.422 313 A HA 0.770 5.089 4.320 -0.001 0.000 0.302 313 A C -1.527 176.151 177.584 0.156 0.000 1.041 313 A CA -0.622 51.497 52.037 0.135 0.000 0.708 313 A CB 1.455 20.518 19.000 0.105 0.000 1.257 313 A HN 1.136 nan 8.150 nan 0.000 0.414 314 L N 3.116 124.422 121.223 0.137 0.000 2.287 314 L HA 0.723 5.062 4.340 -0.001 0.000 0.287 314 L C -1.046 175.863 176.870 0.066 0.000 1.022 314 L CA -0.175 54.739 54.840 0.123 0.000 0.814 314 L CB 1.502 43.639 42.059 0.130 0.000 1.217 314 L HN 0.450 nan 8.230 nan 0.000 0.420 315 V N 5.092 125.045 119.914 0.065 0.000 2.588 315 V HA 0.537 4.656 4.120 -0.001 0.000 0.304 315 V C -0.301 175.759 176.094 -0.057 0.000 1.042 315 V CA -0.807 61.452 62.300 -0.069 0.000 0.877 315 V CB 1.768 33.482 31.823 -0.182 0.000 0.996 315 V HN 0.711 nan 8.190 nan 0.000 0.425 316 R N 3.480 123.897 120.500 -0.138 0.000 2.198 316 R HA 0.569 4.909 4.340 -0.001 0.000 0.339 316 R C -0.993 175.221 176.300 -0.143 0.000 1.020 316 R CA -0.158 55.909 56.100 -0.056 0.000 0.864 316 R CB 0.333 30.597 30.300 -0.059 0.000 1.105 316 R HN 0.514 nan 8.270 nan 0.000 0.463 317 F N 0.000 119.978 119.950 0.047 0.000 2.286 317 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 317 F CA 0.000 58.026 58.000 0.043 0.000 1.383 317 F CB 0.000 39.031 39.000 0.052 0.000 1.145 317 F HN 0.000 nan 8.300 nan 0.000 0.574