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 1hnd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYTKIIGTGS YLPEQVRTNA DLEKMVDTSD EWIVTRTGIR ERHIAAPNET DATA SEQUENCE VSTMGFEAAT RAIEMAGIEK DQIGLIVVAT TSATHAFPSA ACQIQSMLGI DATA SEQUENCE KGCPAFDVAA ACAGFTYALS 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 0.000 176.127 176.300 -0.288 0.000 1.140 1 M CA 0.000 55.206 55.300 -0.156 0.000 0.988 1 M CB 0.000 32.547 32.600 -0.089 0.000 1.302 2 Y N -0.380 119.900 120.300 -0.033 0.000 2.621 2 Y HA 0.721 5.270 4.550 -0.002 0.000 0.334 2 Y C 0.698 176.577 175.900 -0.036 0.000 1.074 2 Y CA -0.543 57.536 58.100 -0.036 0.000 1.149 2 Y CB 1.745 40.184 38.460 -0.035 0.000 1.302 2 Y HN 0.505 nan 8.280 nan 0.000 0.501 3 T N 2.072 116.714 114.554 0.147 0.000 2.771 3 T HA 0.438 4.787 4.350 -0.002 0.000 0.281 3 T C -0.701 174.015 174.700 0.027 0.000 0.982 3 T CA -1.016 61.122 62.100 0.064 0.000 0.978 3 T CB 0.528 69.417 68.868 0.034 0.000 0.930 3 T HN 0.311 nan 8.240 nan 0.000 0.447 4 K N 2.363 122.773 120.400 0.017 0.000 2.259 4 K HA 0.542 4.861 4.320 -0.002 0.000 0.252 4 K C -0.519 176.078 176.600 -0.005 0.000 0.936 4 K CA -0.813 55.454 56.287 -0.034 0.000 0.810 4 K CB 2.096 34.585 32.500 -0.019 0.000 1.143 4 K HN 0.519 nan 8.250 nan 0.000 0.427 5 I N 5.173 125.710 120.570 -0.056 0.000 2.308 5 I HA 0.079 4.248 4.170 -0.002 0.000 0.293 5 I C 1.263 177.447 176.117 0.112 0.000 1.078 5 I CA 0.061 61.394 61.300 0.056 0.000 1.292 5 I CB 0.365 38.430 38.000 0.108 0.000 1.423 5 I HN 0.642 nan 8.210 nan 0.000 0.493 6 I N 2.513 123.150 120.570 0.111 0.000 3.783 6 I HA 0.475 4.644 4.170 -0.002 0.000 0.310 6 I C 0.744 176.911 176.117 0.084 0.000 1.274 6 I CA -0.041 61.321 61.300 0.103 0.000 1.294 6 I CB 0.407 38.465 38.000 0.097 0.000 1.051 6 I HN 0.465 nan 8.210 nan 0.000 0.435 7 G N 0.995 109.846 108.800 0.084 0.000 2.746 7 G HA2 0.591 4.550 3.960 -0.002 0.000 0.297 7 G HA3 0.591 4.550 3.960 -0.002 0.000 0.297 7 G C -0.956 173.984 174.900 0.067 0.000 1.426 7 G CA -0.105 45.026 45.100 0.052 0.000 0.989 7 G HN 0.207 nan 8.290 nan 0.000 0.520 8 T N -1.524 113.054 114.554 0.040 0.000 2.906 8 T HA 0.910 5.259 4.350 -0.002 0.000 0.295 8 T C -0.002 174.693 174.700 -0.010 0.000 1.075 8 T CA -0.418 61.699 62.100 0.029 0.000 1.005 8 T CB 2.346 71.222 68.868 0.015 0.000 1.136 8 T HN 1.718 nan 8.240 nan 0.000 0.498 9 G N 0.179 108.966 108.800 -0.021 0.000 2.698 9 G HA2 0.663 4.621 3.960 -0.002 0.000 0.293 9 G HA3 0.663 4.621 3.960 -0.002 0.000 0.293 9 G C -1.180 173.697 174.900 -0.039 0.000 1.437 9 G CA -0.572 44.507 45.100 -0.034 0.000 0.852 9 G HN 1.429 nan 8.290 nan 0.000 0.499 10 S N -0.930 114.748 115.700 -0.036 0.000 2.541 10 S HA 0.751 5.220 4.470 -0.002 0.000 0.271 10 S C -1.722 172.873 174.600 -0.009 0.000 1.133 10 S CA -0.865 57.308 58.200 -0.045 0.000 0.876 10 S CB 2.136 65.287 63.200 -0.081 0.000 1.105 10 S HN 1.473 nan 8.310 nan 0.000 0.470 11 Y N 1.836 122.052 120.300 -0.140 0.000 2.354 11 Y HA 0.692 5.241 4.550 -0.001 0.000 0.330 11 Y C -1.988 173.785 175.900 -0.211 0.000 1.011 11 Y CA -0.921 57.093 58.100 -0.144 0.000 1.099 11 Y CB 1.133 39.537 38.460 -0.094 0.000 1.179 11 Y HN 0.859 nan 8.280 nan 0.000 0.442 12 L N 8.767 129.361 121.223 -1.049 0.000 2.356 12 L HA 0.590 4.929 4.340 -0.002 0.000 0.277 12 L C -2.340 173.908 176.870 -1.037 0.000 0.996 12 L CA -2.175 52.059 54.840 -1.010 0.000 0.822 12 L CB 2.005 43.249 42.059 -1.358 0.000 1.256 12 L HN 0.535 nan 8.230 nan 0.000 0.413 13 P HA 0.016 nan 4.420 nan 0.000 0.269 13 P C 0.286 177.581 177.300 -0.007 0.000 1.217 13 P CA -0.215 62.785 63.100 -0.166 0.000 0.783 13 P CB 0.718 32.454 31.700 0.059 0.000 0.898 14 E N 0.537 120.759 120.200 0.037 0.000 2.038 14 E HA -0.190 4.159 4.350 -0.002 0.000 0.195 14 E C 0.770 177.405 176.600 0.059 0.000 1.000 14 E CA 1.141 57.575 56.400 0.056 0.000 0.803 14 E CB -0.371 29.363 29.700 0.056 0.000 0.750 14 E HN 0.572 nan 8.360 nan 0.000 0.448 15 Q N 1.364 121.192 119.800 0.048 0.000 2.274 15 Q HA 0.074 4.413 4.340 -0.002 0.000 0.280 15 Q C -0.997 174.972 176.000 -0.051 0.000 1.047 15 Q CA 0.007 55.816 55.803 0.009 0.000 0.907 15 Q CB 0.649 29.400 28.738 0.022 0.000 1.171 15 Q HN -0.134 nan 8.270 nan 0.000 0.381 16 V N 5.773 125.624 119.914 -0.104 0.000 2.417 16 V HA 0.369 4.488 4.120 -0.002 0.000 0.291 16 V C -0.115 175.912 176.094 -0.111 0.000 1.024 16 V CA -0.576 61.602 62.300 -0.204 0.000 0.861 16 V CB 1.548 33.230 31.823 -0.236 0.000 0.985 16 V HN 0.730 nan 8.190 nan 0.000 0.436 17 R N 3.313 123.756 120.500 -0.095 0.000 2.255 17 R HA 0.556 4.895 4.340 -0.002 0.000 0.326 17 R C 0.198 176.472 176.300 -0.043 0.000 0.986 17 R CA -0.236 55.838 56.100 -0.044 0.000 0.847 17 R CB 1.249 31.543 30.300 -0.011 0.000 1.111 17 R HN 0.893 nan 8.270 nan 0.000 0.452 18 T N 0.745 115.280 114.554 -0.031 0.000 2.897 18 T HA 0.204 4.552 4.350 -0.002 0.000 0.278 18 T C 0.894 175.591 174.700 -0.005 0.000 0.981 18 T CA -0.879 61.208 62.100 -0.022 0.000 0.973 18 T CB 1.132 69.986 68.868 -0.022 0.000 1.092 18 T HN 0.503 nan 8.240 nan 0.000 0.543 19 N N 0.374 119.076 118.700 0.003 0.000 2.244 19 N HA 0.007 4.745 4.740 -0.002 0.000 0.183 19 N C 2.114 177.631 175.510 0.012 0.000 1.016 19 N CA 1.301 54.361 53.050 0.017 0.000 0.866 19 N CB -0.922 37.581 38.487 0.027 0.000 0.980 19 N HN 0.801 nan 8.380 nan 0.000 0.430 20 A N 1.106 123.928 122.820 0.005 0.000 1.933 20 A HA -0.144 4.175 4.320 -0.002 0.000 0.218 20 A C 1.767 179.351 177.584 -0.000 0.000 1.175 20 A CA 1.504 53.542 52.037 0.002 0.000 0.628 20 A CB -0.386 18.614 19.000 -0.001 0.000 0.814 20 A HN 0.103 nan 8.150 nan 0.000 0.444 21 D N 0.046 120.445 120.400 -0.002 0.000 2.123 21 D HA -0.123 4.516 4.640 -0.002 0.000 0.196 21 D C 1.878 178.177 176.300 -0.001 0.000 0.992 21 D CA 1.091 55.090 54.000 -0.003 0.000 0.833 21 D CB -0.314 40.483 40.800 -0.005 0.000 0.954 21 D HN 0.454 nan 8.370 nan 0.000 0.455 22 L N 0.823 122.047 121.223 0.002 0.000 2.141 22 L HA -0.113 4.226 4.340 -0.002 0.000 0.209 22 L C 2.248 179.113 176.870 -0.008 0.000 1.094 22 L CA 0.910 55.750 54.840 0.001 0.000 0.763 22 L CB -0.260 41.806 42.059 0.011 0.000 0.908 22 L HN -0.015 nan 8.230 nan 0.000 0.437 23 E N 0.124 120.321 120.200 -0.004 0.000 2.209 23 E HA -0.234 4.114 4.350 -0.002 0.000 0.196 23 E C 1.705 178.297 176.600 -0.014 0.000 0.993 23 E CA 0.991 57.385 56.400 -0.010 0.000 0.819 23 E CB 0.035 29.734 29.700 -0.002 0.000 0.745 23 E HN 0.427 nan 8.360 nan 0.000 0.477 24 K N -0.595 119.799 120.400 -0.011 0.000 2.404 24 K HA 0.154 4.473 4.320 -0.002 0.000 0.194 24 K C 1.576 178.168 176.600 -0.014 0.000 1.023 24 K CA 0.094 56.374 56.287 -0.012 0.000 1.094 24 K CB 0.368 32.863 32.500 -0.008 0.000 0.841 24 K HN 0.077 nan 8.250 nan 0.000 0.523 25 M N -0.080 119.511 119.600 -0.016 0.000 2.691 25 M HA 0.029 4.508 4.480 -0.002 0.000 0.261 25 M C 0.582 176.865 176.300 -0.029 0.000 1.227 25 M CA 0.351 55.640 55.300 -0.018 0.000 1.197 25 M CB 0.862 33.454 32.600 -0.013 0.000 1.294 25 M HN -0.098 nan 8.290 nan 0.000 0.508 26 V N -3.947 115.945 119.914 -0.037 0.000 3.156 26 V HA 0.490 4.608 4.120 -0.002 0.000 0.310 26 V C -1.301 174.753 176.094 -0.066 0.000 1.234 26 V CA -1.197 61.070 62.300 -0.055 0.000 1.065 26 V CB 1.570 33.353 31.823 -0.067 0.000 1.088 26 V HN -0.015 nan 8.190 nan 0.000 0.451 27 D N 1.553 121.900 120.400 -0.087 0.000 2.508 27 D HA 0.527 5.166 4.640 -0.002 0.000 0.224 27 D C -0.143 176.069 176.300 -0.147 0.000 1.171 27 D CA 0.799 54.740 54.000 -0.098 0.000 1.006 27 D CB -0.196 40.545 40.800 -0.097 0.000 1.073 27 D HN 0.964 nan 8.370 nan 0.000 0.513 28 T N 0.413 114.897 114.554 -0.117 0.000 2.778 28 T HA 0.686 5.035 4.350 -0.002 0.000 0.293 28 T C -1.353 173.324 174.700 -0.039 0.000 1.144 28 T CA -0.542 61.476 62.100 -0.136 0.000 1.010 28 T CB 1.089 69.871 68.868 -0.142 0.000 1.325 28 T HN 0.219 nan 8.240 nan 0.000 0.515 29 S N 0.503 116.219 115.700 0.027 0.000 2.569 29 S HA 0.433 4.902 4.470 -0.002 0.000 0.280 29 S C 0.435 175.104 174.600 0.116 0.000 1.111 29 S CA -0.521 57.721 58.200 0.070 0.000 0.887 29 S CB 1.735 64.986 63.200 0.085 0.000 1.095 29 S HN 0.732 nan 8.310 nan 0.000 0.476 30 D N 1.135 121.581 120.400 0.076 0.000 2.123 30 D HA -0.218 4.421 4.640 -0.002 0.000 0.196 30 D C 1.615 177.964 176.300 0.082 0.000 0.992 30 D CA 2.208 56.248 54.000 0.068 0.000 0.833 30 D CB -0.146 40.676 40.800 0.037 0.000 0.954 30 D HN 0.821 nan 8.370 nan 0.000 0.455 31 E N -0.877 119.372 120.200 0.082 0.000 2.058 31 E HA -0.186 4.163 4.350 -0.002 0.000 0.194 31 E C 2.168 178.819 176.600 0.084 0.000 0.997 31 E CA 1.395 57.833 56.400 0.064 0.000 0.801 31 E CB -0.925 28.808 29.700 0.055 0.000 0.746 31 E HN 0.547 nan 8.360 nan 0.000 0.450 32 W N 0.762 122.050 121.300 -0.020 0.000 2.354 32 W HA -0.115 4.544 4.660 -0.002 0.000 0.315 32 W C 1.972 178.477 176.519 -0.025 0.000 1.206 32 W CA 2.169 59.500 57.345 -0.023 0.000 1.290 32 W CB -0.232 29.215 29.460 -0.021 0.000 1.152 32 W HN 0.101 nan 8.180 nan 0.000 0.489 33 I N -0.309 120.496 120.570 0.393 0.000 2.127 33 I HA -0.369 3.800 4.170 -0.002 0.000 0.241 33 I C 2.178 178.305 176.117 0.016 0.000 1.075 33 I CA 1.644 63.102 61.300 0.263 0.000 1.334 33 I CB -1.245 36.884 38.000 0.216 0.000 1.040 33 I HN -0.159 nan 8.210 nan 0.000 0.405 34 V N 0.983 120.898 119.914 0.002 0.000 2.255 34 V HA -0.308 3.811 4.120 -0.002 0.000 0.247 34 V C 2.755 178.785 176.094 -0.107 0.000 1.051 34 V CA 2.647 64.920 62.300 -0.044 0.000 1.018 34 V CB -1.331 30.476 31.823 -0.027 0.000 0.641 34 V HN 0.670 nan 8.190 nan 0.000 0.445 35 T N -1.384 113.081 114.554 -0.149 0.000 2.867 35 T HA -0.186 4.163 4.350 -0.002 0.000 0.268 35 T C 1.909 176.427 174.700 -0.303 0.000 1.057 35 T CA 1.024 63.003 62.100 -0.202 0.000 1.136 35 T CB -0.271 68.474 68.868 -0.205 0.000 0.874 35 T HN 0.344 nan 8.240 nan 0.000 0.466 36 R N 0.904 121.114 120.500 -0.483 0.000 2.210 36 R HA 0.126 4.465 4.340 -0.002 0.000 0.203 36 R C 2.421 178.520 176.300 -0.337 0.000 1.010 36 R CA 1.558 57.287 56.100 -0.619 0.000 1.008 36 R CB -0.184 29.256 30.300 -1.433 0.000 0.923 36 R HN 0.759 nan 8.270 nan 0.000 0.469 37 T N -5.721 108.709 114.554 -0.208 0.000 2.992 37 T HA 0.206 4.555 4.350 -0.002 0.000 0.255 37 T C 1.312 175.972 174.700 -0.067 0.000 0.938 37 T CA 0.726 62.770 62.100 -0.092 0.000 0.895 37 T CB 0.957 69.803 68.868 -0.038 0.000 1.221 37 T HN 0.250 nan 8.240 nan 0.000 0.512 38 G N 1.885 110.641 108.800 -0.073 0.000 2.176 38 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.253 38 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.253 38 G C -0.000 174.874 174.900 -0.043 0.000 0.979 38 G CA 0.129 45.195 45.100 -0.057 0.000 0.641 38 G HN 0.715 nan 8.290 nan 0.000 0.530 39 I N 0.299 120.849 120.570 -0.033 0.000 2.395 39 I HA 0.426 4.595 4.170 -0.002 0.000 0.289 39 I C 1.512 177.624 176.117 -0.008 0.000 1.023 39 I CA -0.461 60.827 61.300 -0.021 0.000 1.350 39 I CB 1.232 39.223 38.000 -0.016 0.000 1.409 39 I HN 0.060 nan 8.210 nan 0.000 0.507 40 R N 3.263 123.757 120.500 -0.010 0.000 2.276 40 R HA 0.284 4.623 4.340 -0.002 0.000 0.195 40 R C -0.124 176.169 176.300 -0.012 0.000 0.908 40 R CA 0.126 56.221 56.100 -0.008 0.000 1.083 40 R CB 0.651 30.943 30.300 -0.013 0.000 1.182 40 R HN 0.621 nan 8.270 nan 0.000 0.608 41 E N 0.440 120.631 120.200 -0.014 0.000 2.367 41 E HA 0.429 4.777 4.350 -0.002 0.000 0.273 41 E C -1.283 175.308 176.600 -0.016 0.000 0.903 41 E CA -0.813 55.565 56.400 -0.037 0.000 0.764 41 E CB 2.403 32.063 29.700 -0.067 0.000 1.252 41 E HN -0.057 nan 8.360 nan 0.000 0.446 42 R N 0.498 120.969 120.500 -0.049 0.000 2.739 42 R HA 0.481 4.819 4.340 -0.002 0.000 0.271 42 R C -0.834 175.417 176.300 -0.080 0.000 1.010 42 R CA -0.873 55.237 56.100 0.017 0.000 0.897 42 R CB 1.165 31.502 30.300 0.061 0.000 1.236 42 R HN 0.446 nan 8.270 nan 0.000 0.466 43 H N 1.254 120.317 119.070 -0.012 0.000 2.502 43 H HA 0.476 5.031 4.556 -0.002 0.000 0.338 43 H C -0.300 175.026 175.328 -0.003 0.000 1.155 43 H CA -0.597 55.429 56.048 -0.037 0.000 1.237 43 H CB 1.727 31.423 29.762 -0.111 0.000 1.534 43 H HN 0.145 nan 8.280 nan 0.000 0.523 44 I N 1.536 122.170 120.570 0.108 0.000 2.447 44 I HA 0.201 4.370 4.170 -0.002 0.000 0.287 44 I C 0.496 176.666 176.117 0.089 0.000 1.023 44 I CA -0.757 60.595 61.300 0.086 0.000 1.083 44 I CB 1.088 39.121 38.000 0.056 0.000 1.245 44 I HN 0.577 nan 8.210 nan 0.000 0.434 45 A N 4.815 127.692 122.820 0.095 0.000 2.498 45 A HA 0.575 4.894 4.320 -0.002 0.000 0.239 45 A C 0.712 178.347 177.584 0.085 0.000 1.068 45 A CA -0.030 52.070 52.037 0.105 0.000 0.766 45 A CB 0.227 19.291 19.000 0.106 0.000 1.003 45 A HN 0.918 nan 8.150 nan 0.000 0.497 46 A N 3.850 126.724 122.820 0.090 0.000 2.425 46 A HA 0.517 4.836 4.320 -0.002 0.000 0.242 46 A C -0.681 176.936 177.584 0.057 0.000 1.077 46 A CA -0.772 51.306 52.037 0.068 0.000 0.781 46 A CB -0.209 18.835 19.000 0.072 0.000 1.020 46 A HN 0.695 nan 8.150 nan 0.000 0.494 47 P HA -0.197 nan 4.420 nan 0.000 0.217 47 P C 0.641 177.959 177.300 0.031 0.000 1.148 47 P CA 1.652 64.772 63.100 0.034 0.000 0.828 47 P CB -0.144 31.572 31.700 0.027 0.000 0.783 48 N N -0.668 118.052 118.700 0.033 0.000 2.398 48 N HA -0.008 4.731 4.740 -0.002 0.000 0.188 48 N C 0.219 175.748 175.510 0.031 0.000 1.122 48 N CA 0.174 53.240 53.050 0.027 0.000 0.866 48 N CB -0.081 38.420 38.487 0.023 0.000 0.970 48 N HN 0.252 nan 8.380 nan 0.000 0.462 49 E N 0.538 120.765 120.200 0.045 0.000 2.222 49 E HA 0.359 4.708 4.350 -0.002 0.000 0.272 49 E C -0.148 176.482 176.600 0.050 0.000 0.982 49 E CA -0.570 55.861 56.400 0.052 0.000 0.842 49 E CB 1.629 31.385 29.700 0.094 0.000 1.144 49 E HN 0.340 nan 8.360 nan 0.000 0.397 50 T N -2.827 111.754 114.554 0.045 0.000 2.778 50 T HA 0.201 4.550 4.350 -0.002 0.000 0.293 50 T C 0.872 175.605 174.700 0.056 0.000 1.144 50 T CA -0.764 61.365 62.100 0.048 0.000 1.010 50 T CB 0.816 69.710 68.868 0.045 0.000 1.325 50 T HN 0.114 nan 8.240 nan 0.000 0.515 51 V N 1.223 121.171 119.914 0.057 0.000 2.392 51 V HA -0.157 3.962 4.120 -0.002 0.000 0.249 51 V C 2.819 178.951 176.094 0.062 0.000 1.059 51 V CA 2.671 65.009 62.300 0.064 0.000 1.051 51 V CB -1.004 30.855 31.823 0.059 0.000 0.658 51 V HN 0.985 nan 8.190 nan 0.000 0.455 52 S N -0.178 115.555 115.700 0.056 0.000 2.377 52 S HA -0.164 4.305 4.470 -0.002 0.000 0.223 52 S C 2.185 176.817 174.600 0.053 0.000 1.030 52 S CA 1.682 59.914 58.200 0.053 0.000 0.970 52 S CB -0.409 62.815 63.200 0.040 0.000 0.830 52 S HN 0.869 nan 8.310 nan 0.000 0.473 53 T N 1.142 115.709 114.554 0.023 0.000 2.746 53 T HA -0.029 4.320 4.350 -0.002 0.000 0.267 53 T C 1.799 176.474 174.700 -0.042 0.000 1.039 53 T CA 1.124 63.226 62.100 0.003 0.000 1.142 53 T CB -0.515 68.332 68.868 -0.036 0.000 0.866 53 T HN 0.245 nan 8.240 nan 0.000 0.444 54 M N 1.046 120.612 119.600 -0.057 0.000 2.132 54 M HA 0.110 4.589 4.480 -0.002 0.000 0.263 54 M C 2.868 179.156 176.300 -0.019 0.000 1.065 54 M CA 1.707 56.947 55.300 -0.099 0.000 1.122 54 M CB -0.813 31.880 32.600 0.154 0.000 1.365 54 M HN 0.526 nan 8.290 nan 0.000 0.411 55 G N -0.003 108.824 108.800 0.046 0.000 2.422 55 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.218 55 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.218 55 G C 1.334 176.266 174.900 0.055 0.000 1.146 55 G CA 0.471 45.607 45.100 0.059 0.000 0.769 55 G HN 0.426 nan 8.290 nan 0.000 0.547 56 F N 1.774 121.681 119.950 -0.071 0.000 2.134 56 F HA -0.020 4.506 4.527 -0.002 0.000 0.299 56 F C 2.564 178.306 175.800 -0.098 0.000 1.097 56 F CA 1.741 59.695 58.000 -0.076 0.000 1.264 56 F CB 0.016 38.965 39.000 -0.086 0.000 1.001 56 F HN 0.085 nan 8.300 nan 0.000 0.479 57 E N 0.815 120.842 120.200 -0.287 0.000 2.051 57 E HA -0.190 4.158 4.350 -0.002 0.000 0.192 57 E C 2.467 178.926 176.600 -0.234 0.000 0.991 57 E CA 1.268 57.431 56.400 -0.396 0.000 0.799 57 E CB -0.970 28.405 29.700 -0.540 0.000 0.748 57 E HN 0.506 nan 8.360 nan 0.000 0.449 58 A N 1.616 124.377 122.820 -0.098 0.000 1.902 58 A HA -0.065 4.254 4.320 -0.002 0.000 0.217 58 A C 2.454 179.984 177.584 -0.091 0.000 1.181 58 A CA 2.032 54.044 52.037 -0.041 0.000 0.623 58 A CB -0.614 18.394 19.000 0.013 0.000 0.818 58 A HN 0.266 nan 8.150 nan 0.000 0.443 59 A N -0.939 121.810 122.820 -0.117 0.000 1.908 59 A HA -0.137 4.181 4.320 -0.002 0.000 0.218 59 A C 2.306 179.786 177.584 -0.173 0.000 1.181 59 A CA 2.422 54.394 52.037 -0.108 0.000 0.627 59 A CB -1.377 17.576 19.000 -0.078 0.000 0.818 59 A HN 0.427 nan 8.150 nan 0.000 0.445 60 T N -0.453 113.905 114.554 -0.327 0.000 2.720 60 T HA -0.151 4.198 4.350 -0.002 0.000 0.268 60 T C 2.057 176.645 174.700 -0.186 0.000 1.037 60 T CA 1.724 63.628 62.100 -0.327 0.000 1.144 60 T CB -0.228 68.320 68.868 -0.533 0.000 0.864 60 T HN 0.549 nan 8.240 nan 0.000 0.444 61 R N 0.801 121.210 120.500 -0.152 0.000 2.090 61 R HA 0.132 4.471 4.340 -0.002 0.000 0.228 61 R C 2.786 179.046 176.300 -0.067 0.000 1.110 61 R CA 1.123 57.168 56.100 -0.091 0.000 0.973 61 R CB -0.361 29.900 30.300 -0.065 0.000 0.869 61 R HN 0.327 nan 8.270 nan 0.000 0.440 62 A N 1.001 123.785 122.820 -0.061 0.000 1.969 62 A HA -0.101 4.218 4.320 -0.002 0.000 0.218 62 A C 2.085 179.643 177.584 -0.044 0.000 1.169 62 A CA 1.090 53.107 52.037 -0.033 0.000 0.635 62 A CB -0.361 18.634 19.000 -0.008 0.000 0.810 62 A HN 0.175 nan 8.150 nan 0.000 0.445 63 I N -0.976 119.552 120.570 -0.069 0.000 2.353 63 I HA -0.188 3.981 4.170 -0.002 0.000 0.248 63 I C 2.476 178.546 176.117 -0.078 0.000 1.119 63 I CA 1.508 62.758 61.300 -0.083 0.000 1.417 63 I CB -0.178 37.767 38.000 -0.092 0.000 1.078 63 I HN 0.404 nan 8.210 nan 0.000 0.421 64 E N 1.274 121.431 120.200 -0.072 0.000 2.023 64 E HA -0.296 4.053 4.350 -0.002 0.000 0.196 64 E C 2.284 178.856 176.600 -0.046 0.000 1.003 64 E CA 1.760 58.126 56.400 -0.058 0.000 0.809 64 E CB -0.219 29.448 29.700 -0.055 0.000 0.755 64 E HN 0.303 nan 8.360 nan 0.000 0.449 65 M N -0.265 119.312 119.600 -0.039 0.000 2.108 65 M HA -0.186 4.293 4.480 -0.002 0.000 0.261 65 M C 2.110 178.397 176.300 -0.021 0.000 1.066 65 M CA 1.992 57.278 55.300 -0.024 0.000 1.107 65 M CB -0.163 32.427 32.600 -0.015 0.000 1.356 65 M HN 0.249 nan 8.290 nan 0.000 0.406 66 A N -0.065 122.735 122.820 -0.034 0.000 2.019 66 A HA 0.046 4.365 4.320 -0.002 0.000 0.219 66 A C 1.773 179.317 177.584 -0.067 0.000 1.164 66 A CA 1.467 53.477 52.037 -0.046 0.000 0.644 66 A CB -1.341 17.608 19.000 -0.085 0.000 0.805 66 A HN 0.897 nan 8.150 nan 0.000 0.449 67 G N -0.825 107.933 108.800 -0.071 0.000 2.160 67 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.251 67 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.251 67 G C 0.219 175.058 174.900 -0.102 0.000 1.008 67 G CA 0.585 45.646 45.100 -0.065 0.000 0.724 67 G HN 1.418 nan 8.290 nan 0.000 0.514 68 I N -3.849 116.617 120.570 -0.174 0.000 3.076 68 I HA 0.849 5.018 4.170 -0.002 0.000 0.313 68 I C 0.122 176.142 176.117 -0.161 0.000 1.053 68 I CA -1.509 59.642 61.300 -0.248 0.000 1.048 68 I CB 1.264 38.909 38.000 -0.591 0.000 1.264 68 I HN 0.022 nan 8.210 nan 0.000 0.498 69 E N 1.722 121.845 120.200 -0.129 0.000 2.216 69 E HA 0.162 4.511 4.350 -0.002 0.000 0.279 69 E C 0.080 176.638 176.600 -0.069 0.000 0.997 69 E CA -0.686 55.673 56.400 -0.069 0.000 0.817 69 E CB 1.936 31.619 29.700 -0.029 0.000 1.096 69 E HN 0.609 nan 8.360 nan 0.000 0.393 70 K N 2.318 122.691 120.400 -0.044 0.000 2.160 70 K HA -0.216 4.103 4.320 -0.002 0.000 0.206 70 K C 1.060 177.658 176.600 -0.003 0.000 1.047 70 K CA 1.769 58.040 56.287 -0.026 0.000 0.930 70 K CB -0.035 32.465 32.500 0.000 0.000 0.720 70 K HN 0.491 nan 8.250 nan 0.000 0.450 71 D N 1.357 121.760 120.400 0.006 0.000 2.378 71 D HA -0.141 4.498 4.640 -0.002 0.000 0.227 71 D C 1.158 177.482 176.300 0.040 0.000 1.012 71 D CA 0.595 54.608 54.000 0.022 0.000 0.905 71 D CB 0.078 40.891 40.800 0.021 0.000 0.895 71 D HN 0.468 nan 8.370 nan 0.000 0.532 72 Q N -0.013 119.811 119.800 0.040 0.000 2.425 72 Q HA 0.199 4.538 4.340 -0.002 0.000 0.204 72 Q C 0.620 176.722 176.000 0.170 0.000 0.933 72 Q CA -0.072 55.801 55.803 0.117 0.000 0.939 72 Q CB 0.646 29.463 28.738 0.131 0.000 1.044 72 Q HN 0.396 nan 8.270 nan 0.000 0.513 73 I N 0.705 121.328 120.570 0.089 0.000 2.598 73 I HA -0.043 4.126 4.170 -0.002 0.000 0.284 73 I C 1.175 177.342 176.117 0.084 0.000 1.140 73 I CA 0.255 61.614 61.300 0.097 0.000 1.420 73 I CB 0.931 38.958 38.000 0.044 0.000 1.387 73 I HN 0.132 nan 8.210 nan 0.000 0.553 74 G N 6.728 115.581 108.800 0.089 0.000 3.159 74 G HA2 0.390 4.349 3.960 -0.002 0.000 0.232 74 G HA3 0.390 4.349 3.960 -0.002 0.000 0.232 74 G C -0.290 174.610 174.900 -0.000 0.000 1.116 74 G CA 0.140 45.266 45.100 0.043 0.000 0.767 74 G HN 0.408 nan 8.290 nan 0.000 0.547 75 L N 0.034 121.253 121.223 -0.006 0.000 2.643 75 L HA 0.593 4.932 4.340 -0.002 0.000 0.257 75 L C -2.037 174.797 176.870 -0.060 0.000 0.922 75 L CA -0.648 54.157 54.840 -0.059 0.000 0.909 75 L CB 1.834 43.823 42.059 -0.118 0.000 1.424 75 L HN -0.024 nan 8.230 nan 0.000 0.422 76 I N 5.176 125.689 120.570 -0.094 0.000 2.468 76 I HA 0.582 4.751 4.170 -0.002 0.000 0.285 76 I C -1.089 174.874 176.117 -0.256 0.000 1.039 76 I CA -0.801 60.434 61.300 -0.109 0.000 1.074 76 I CB 2.014 39.985 38.000 -0.049 0.000 1.228 76 I HN 0.276 nan 8.210 nan 0.000 0.436 77 V N 7.035 126.772 119.914 -0.295 0.000 2.487 77 V HA 0.472 4.591 4.120 -0.002 0.000 0.298 77 V C -0.230 175.717 176.094 -0.246 0.000 1.028 77 V CA -0.719 61.283 62.300 -0.497 0.000 0.860 77 V CB 2.245 33.753 31.823 -0.526 0.000 0.991 77 V HN 0.372 nan 8.190 nan 0.000 0.427 78 V N 3.794 123.583 119.914 -0.207 0.000 2.448 78 V HA 0.737 4.856 4.120 -0.002 0.000 0.295 78 V C 0.381 176.463 176.094 -0.020 0.000 1.025 78 V CA -0.587 61.681 62.300 -0.055 0.000 0.859 78 V CB 1.817 33.635 31.823 -0.009 0.000 0.988 78 V HN 0.980 nan 8.190 nan 0.000 0.431 79 A N 3.605 126.452 122.820 0.045 0.000 2.252 79 A HA 0.796 5.115 4.320 -0.002 0.000 0.309 79 A C 0.022 177.657 177.584 0.085 0.000 1.285 79 A CA -0.219 51.861 52.037 0.071 0.000 0.900 79 A CB 0.910 19.987 19.000 0.127 0.000 1.157 79 A HN 0.847 nan 8.150 nan 0.000 0.536 80 T N 0.415 115.005 114.554 0.061 0.000 2.886 80 T HA 0.531 4.880 4.350 -0.002 0.000 0.330 80 T C 0.106 174.828 174.700 0.037 0.000 1.488 80 T CA 0.314 62.448 62.100 0.057 0.000 1.054 80 T CB 1.201 70.103 68.868 0.057 0.000 1.348 80 T HN 0.999 nan 8.240 nan 0.000 0.489 81 T N -0.408 114.163 114.554 0.028 0.000 3.275 81 T HA 0.305 4.654 4.350 -0.002 0.000 0.298 81 T C 0.667 175.368 174.700 0.001 0.000 0.988 81 T CA 0.260 62.366 62.100 0.010 0.000 0.936 81 T CB -0.188 68.678 68.868 -0.003 0.000 1.159 81 T HN 0.695 nan 8.240 nan 0.000 0.519 82 S N -0.005 115.702 115.700 0.011 0.000 3.025 82 S HA 0.704 5.173 4.470 -0.002 0.000 0.251 82 S C 0.566 175.172 174.600 0.010 0.000 0.954 82 S CA -0.406 57.795 58.200 0.002 0.000 1.092 82 S CB -0.020 63.180 63.200 0.000 0.000 1.079 82 S HN 0.658 nan 8.310 nan 0.000 0.543 83 A N 1.870 124.701 122.820 0.019 0.000 2.406 83 A HA 0.544 4.863 4.320 -0.002 0.000 0.243 83 A C 1.652 179.236 177.584 -0.001 0.000 1.082 83 A CA 0.275 52.332 52.037 0.032 0.000 0.786 83 A CB -0.011 19.023 19.000 0.056 0.000 1.029 83 A HN 0.695 nan 8.150 nan 0.000 0.495 84 T N -1.160 113.402 114.554 0.013 0.000 2.904 84 T HA 0.020 4.369 4.350 -0.002 0.000 0.267 84 T C 0.614 175.114 174.700 -0.332 0.000 1.059 84 T CA 1.319 63.351 62.100 -0.113 0.000 1.137 84 T CB -0.354 68.490 68.868 -0.040 0.000 0.879 84 T HN 0.655 nan 8.240 nan 0.000 0.467 85 H N -0.610 118.437 119.070 -0.038 0.000 2.600 85 H HA 0.649 5.204 4.556 -0.002 0.000 0.357 85 H C 1.070 176.358 175.328 -0.066 0.000 1.106 85 H CA -0.359 55.643 56.048 -0.077 0.000 1.193 85 H CB 2.168 31.889 29.762 -0.068 0.000 1.594 85 H HN 0.183 nan 8.280 nan 0.000 0.526 86 A N 3.924 126.714 122.820 -0.051 0.000 1.908 86 A HA -0.096 4.223 4.320 -0.002 0.000 0.218 86 A C 0.342 178.002 177.584 0.127 0.000 1.181 86 A CA 1.490 53.519 52.037 -0.014 0.000 0.627 86 A CB -0.408 18.522 19.000 -0.117 0.000 0.818 86 A HN 0.530 nan 8.150 nan 0.000 0.445 87 F N -2.938 117.076 119.950 0.107 0.000 2.628 87 F HA 0.666 5.191 4.527 -0.002 0.000 0.309 87 F C -3.141 172.696 175.800 0.062 0.000 1.108 87 F CA -3.512 54.532 58.000 0.074 0.000 0.971 87 F CB 0.443 39.469 39.000 0.043 0.000 1.279 87 F HN -0.148 nan 8.300 nan 0.000 0.441 88 P HA 0.159 nan 4.420 nan 0.000 0.268 88 P C -0.202 177.189 177.300 0.153 0.000 1.205 88 P CA -0.103 63.100 63.100 0.172 0.000 0.771 88 P CB 1.328 33.050 31.700 0.035 0.000 0.858 89 S N 1.362 117.157 115.700 0.159 0.000 2.589 89 S HA 0.236 4.705 4.470 -0.002 0.000 0.265 89 S C 1.554 176.210 174.600 0.093 0.000 1.342 89 S CA -0.058 58.223 58.200 0.136 0.000 1.005 89 S CB 0.298 63.581 63.200 0.138 0.000 0.909 89 S HN 0.581 nan 8.310 nan 0.000 0.555 90 A N 1.554 124.425 122.820 0.085 0.000 1.933 90 A HA 0.158 4.477 4.320 -0.002 0.000 0.218 90 A C 2.407 180.020 177.584 0.048 0.000 1.175 90 A CA 1.694 53.770 52.037 0.066 0.000 0.628 90 A CB -1.676 17.363 19.000 0.064 0.000 0.814 90 A HN 1.334 nan 8.150 nan 0.000 0.444 91 A N -0.954 121.890 122.820 0.041 0.000 1.908 91 A HA -0.203 4.115 4.320 -0.002 0.000 0.218 91 A C 2.306 179.908 177.584 0.029 0.000 1.181 91 A CA 1.760 53.808 52.037 0.019 0.000 0.627 91 A CB -1.279 17.712 19.000 -0.015 0.000 0.818 91 A HN 0.594 nan 8.150 nan 0.000 0.445 92 C N -1.052 118.273 119.300 0.042 0.000 2.440 92 C HA -0.096 4.363 4.460 -0.002 0.000 0.278 92 C C 2.918 177.914 174.990 0.010 0.000 1.295 92 C CA 1.150 60.186 59.018 0.031 0.000 1.738 92 C CB -1.349 26.416 27.740 0.041 0.000 1.987 92 C HN 0.677 nan 8.230 nan 0.000 0.492 93 Q N 0.232 120.036 119.800 0.007 0.000 2.079 93 Q HA -0.086 4.253 4.340 -0.002 0.000 0.200 93 Q C 2.102 178.089 176.000 -0.022 0.000 0.974 93 Q CA 1.340 57.131 55.803 -0.021 0.000 0.840 93 Q CB -0.150 28.578 28.738 -0.016 0.000 0.898 93 Q HN 0.678 nan 8.270 nan 0.000 0.430 94 I N 0.580 121.162 120.570 0.020 0.000 2.315 94 I HA -0.291 3.877 4.170 -0.002 0.000 0.248 94 I C 2.660 178.816 176.117 0.065 0.000 1.117 94 I CA 1.062 62.402 61.300 0.066 0.000 1.404 94 I CB -0.300 37.761 38.000 0.101 0.000 1.071 94 I HN 0.337 nan 8.210 nan 0.000 0.419 95 Q N 0.477 120.300 119.800 0.038 0.000 2.061 95 Q HA -0.265 4.074 4.340 -0.002 0.000 0.204 95 Q C 2.341 178.347 176.000 0.011 0.000 0.984 95 Q CA 2.331 58.153 55.803 0.033 0.000 0.846 95 Q CB -0.092 28.659 28.738 0.021 0.000 0.902 95 Q HN 0.375 nan 8.270 nan 0.000 0.421 96 S N -0.461 115.228 115.700 -0.019 0.000 2.382 96 S HA -0.126 4.343 4.470 -0.002 0.000 0.228 96 S C 1.914 176.458 174.600 -0.094 0.000 1.027 96 S CA 1.295 59.466 58.200 -0.048 0.000 0.991 96 S CB -0.125 63.039 63.200 -0.059 0.000 0.823 96 S HN 0.434 nan 8.310 nan 0.000 0.469 97 M N 0.436 119.942 119.600 -0.157 0.000 2.229 97 M HA 0.050 4.529 4.480 -0.002 0.000 0.264 97 M C 1.806 177.978 176.300 -0.214 0.000 1.063 97 M CA 1.089 56.156 55.300 -0.388 0.000 1.114 97 M CB -0.304 31.829 32.600 -0.779 0.000 1.387 97 M HN 0.298 nan 8.290 nan 0.000 0.420 98 L N -0.415 120.853 121.223 0.075 0.000 2.478 98 L HA 0.052 4.391 4.340 -0.002 0.000 0.223 98 L C 1.287 178.215 176.870 0.098 0.000 1.140 98 L CA 0.426 55.400 54.840 0.224 0.000 0.842 98 L CB -0.614 41.556 42.059 0.184 0.000 0.953 98 L HN 0.613 nan 8.230 nan 0.000 0.452 99 G N 1.439 110.257 108.800 0.029 0.000 2.176 99 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.252 99 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.252 99 G C 0.194 175.104 174.900 0.017 0.000 1.024 99 G CA 0.531 45.637 45.100 0.011 0.000 0.755 99 G HN 0.475 nan 8.290 nan 0.000 0.507 100 I N -2.892 117.691 120.570 0.022 0.000 2.693 100 I HA 0.951 5.120 4.170 -0.002 0.000 0.303 100 I C -0.230 175.895 176.117 0.014 0.000 1.025 100 I CA -1.527 59.785 61.300 0.020 0.000 1.086 100 I CB 2.132 40.148 38.000 0.028 0.000 1.268 100 I HN 0.123 nan 8.210 nan 0.000 0.440 101 K N 2.750 123.157 120.400 0.012 0.000 2.502 101 K HA 0.794 5.113 4.320 -0.002 0.000 0.257 101 K C 0.029 176.635 176.600 0.010 0.000 0.938 101 K CA -0.575 55.717 56.287 0.008 0.000 0.819 101 K CB 2.219 34.720 32.500 0.003 0.000 1.333 101 K HN 0.993 nan 8.250 nan 0.000 0.434 102 G N 0.529 109.334 108.800 0.008 0.000 2.561 102 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.203 102 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.203 102 G C 0.402 175.308 174.900 0.009 0.000 1.101 102 G CA -0.288 44.816 45.100 0.008 0.000 0.711 102 G HN 1.146 nan 8.290 nan 0.000 0.511 103 C N 3.222 122.529 119.300 0.013 0.000 2.703 103 C HA 0.621 5.080 4.460 -0.002 0.000 0.411 103 C C -0.958 174.039 174.990 0.012 0.000 1.290 103 C CA -1.242 57.782 59.018 0.010 0.000 2.054 103 C CB 0.707 28.454 27.740 0.013 0.000 2.732 103 C HN 0.605 nan 8.230 nan 0.000 0.650 104 P HA 0.390 nan 4.420 nan 0.000 0.268 104 P C -0.552 176.792 177.300 0.073 0.000 1.205 104 P CA 0.623 63.745 63.100 0.038 0.000 0.771 104 P CB 0.816 32.520 31.700 0.007 0.000 0.858 105 A N 3.287 126.189 122.820 0.137 0.000 2.437 105 A HA 0.757 5.076 4.320 -0.002 0.000 0.293 105 A C -1.044 176.687 177.584 0.244 0.000 1.038 105 A CA -0.516 51.587 52.037 0.109 0.000 0.708 105 A CB 0.823 19.853 19.000 0.049 0.000 1.251 105 A HN 0.530 nan 8.150 nan 0.000 0.409 106 F N -0.256 119.688 119.950 -0.009 0.000 2.713 106 F HA 0.813 5.339 4.527 -0.002 0.000 0.311 106 F C -1.479 174.336 175.800 0.025 0.000 1.141 106 F CA -1.149 56.856 58.000 0.010 0.000 0.939 106 F CB 0.914 39.915 39.000 0.002 0.000 1.325 106 F HN 0.316 nan 8.300 nan 0.000 0.453 107 D N 1.279 121.797 120.400 0.197 0.000 2.198 107 D HA 0.625 5.263 4.640 -0.002 0.000 0.247 107 D C -0.911 175.496 176.300 0.178 0.000 1.010 107 D CA -0.340 53.713 54.000 0.087 0.000 0.880 107 D CB 2.528 43.387 40.800 0.098 0.000 1.209 107 D HN 0.491 nan 8.370 nan 0.000 0.451 108 V N 0.739 120.708 119.914 0.092 0.000 2.555 108 V HA 0.701 4.819 4.120 -0.002 0.000 0.302 108 V C -0.320 175.805 176.094 0.052 0.000 1.038 108 V CA -0.847 61.525 62.300 0.120 0.000 0.887 108 V CB 1.769 33.659 31.823 0.112 0.000 0.991 108 V HN 0.708 nan 8.190 nan 0.000 0.434 109 A N 3.657 126.490 122.820 0.022 0.000 2.267 109 A HA 0.827 5.146 4.320 -0.002 0.000 0.315 109 A C 0.278 177.780 177.584 -0.137 0.000 1.297 109 A CA 0.152 52.171 52.037 -0.030 0.000 0.865 109 A CB 1.014 20.009 19.000 -0.009 0.000 1.165 109 A HN 1.482 nan 8.150 nan 0.000 0.513 110 A N 2.217 124.925 122.820 -0.186 0.000 2.602 110 A HA 0.678 4.997 4.320 -0.002 0.000 0.238 110 A C 0.907 178.367 177.584 -0.207 0.000 0.863 110 A CA 0.935 52.749 52.037 -0.371 0.000 1.148 110 A CB -1.096 17.383 19.000 -0.868 0.000 1.227 110 A HN 2.739 nan 8.150 nan 0.000 0.460 111 A N -0.996 121.765 122.820 -0.099 0.000 5.481 111 A HA -0.382 3.937 4.320 -0.002 0.000 0.318 111 A C 1.819 179.386 177.584 -0.029 0.000 1.837 111 A CA 1.514 53.525 52.037 -0.044 0.000 0.717 111 A CB -1.974 17.005 19.000 -0.036 0.000 1.349 111 A HN 1.388 nan 8.150 nan 0.000 0.388 112 C N -0.022 119.244 119.300 -0.057 0.000 2.422 112 C HA 0.267 4.726 4.460 -0.002 0.000 0.286 112 C C 2.749 177.642 174.990 -0.163 0.000 1.412 112 C CA 1.380 60.309 59.018 -0.148 0.000 1.786 112 C CB -1.745 25.776 27.740 -0.364 0.000 1.835 112 C HN 1.319 nan 8.230 nan 0.000 0.533 113 A N 0.129 122.907 122.820 -0.071 0.000 2.379 113 A HA 0.425 4.744 4.320 -0.002 0.000 0.236 113 A C 2.068 179.746 177.584 0.156 0.000 1.272 113 A CA 0.806 52.890 52.037 0.078 0.000 0.886 113 A CB -0.513 18.567 19.000 0.133 0.000 0.962 113 A HN 0.495 nan 8.150 nan 0.000 0.504 114 G N -0.385 108.468 108.800 0.088 0.000 2.442 114 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.219 114 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.219 114 G C 1.310 176.329 174.900 0.198 0.000 1.141 114 G CA 1.266 46.429 45.100 0.105 0.000 0.763 114 G HN 0.554 nan 8.290 nan 0.000 0.554 115 F N 1.178 121.203 119.950 0.124 0.000 2.186 115 F HA -0.021 4.505 4.527 -0.001 0.000 0.299 115 F C 2.862 178.749 175.800 0.145 0.000 1.090 115 F CA 1.898 59.972 58.000 0.123 0.000 1.307 115 F CB -0.236 38.839 39.000 0.124 0.000 1.019 115 F HN 0.136 nan 8.300 nan 0.000 0.489 116 T N -0.936 113.756 114.554 0.230 0.000 2.821 116 T HA -0.224 4.125 4.350 -0.002 0.000 0.267 116 T C 1.773 176.500 174.700 0.045 0.000 1.046 116 T CA 1.838 64.017 62.100 0.131 0.000 1.139 116 T CB -0.539 68.472 68.868 0.238 0.000 0.871 116 T HN 0.431 nan 8.240 nan 0.000 0.454 117 Y N 0.946 121.223 120.300 -0.038 0.000 2.163 117 Y HA 0.019 4.568 4.550 -0.002 0.000 0.288 117 Y C 2.726 178.574 175.900 -0.087 0.000 1.136 117 Y CA 0.988 59.057 58.100 -0.051 0.000 1.147 117 Y CB -0.371 38.079 38.460 -0.018 0.000 0.987 117 Y HN 0.274 nan 8.280 nan 0.000 0.509 118 A N -0.368 122.467 122.820 0.024 0.000 1.933 118 A HA -0.207 4.112 4.320 -0.002 0.000 0.218 118 A C 2.103 179.565 177.584 -0.202 0.000 1.175 118 A CA 1.630 53.608 52.037 -0.097 0.000 0.628 118 A CB -1.001 17.907 19.000 -0.154 0.000 0.814 118 A HN 0.456 nan 8.150 nan 0.000 0.444 119 L N -0.281 120.720 121.223 -0.370 0.000 2.046 119 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 119 L C 2.687 179.459 176.870 -0.162 0.000 1.077 119 L CA 2.401 57.026 54.840 -0.358 0.000 0.747 119 L CB -0.608 41.163 42.059 -0.480 0.000 0.896 119 L HN 0.380 nan 8.230 nan 0.000 0.432 120 S N -1.437 114.178 115.700 -0.142 0.000 2.356 120 S HA -0.168 4.301 4.470 -0.002 0.000 0.223 120 S C 1.996 176.557 174.600 -0.064 0.000 1.032 120 S CA 1.624 59.751 58.200 -0.123 0.000 1.005 120 S CB -0.439 62.645 63.200 -0.193 0.000 0.867 120 S HN 0.288 nan 8.310 nan 0.000 0.449 121 V N 2.226 122.135 119.914 -0.008 0.000 2.287 121 V HA -0.156 3.963 4.120 -0.002 0.000 0.248 121 V C 2.937 179.153 176.094 0.204 0.000 1.053 121 V CA 1.905 64.274 62.300 0.115 0.000 1.027 121 V CB -1.430 30.524 31.823 0.220 0.000 0.646 121 V HN 0.639 nan 8.190 nan 0.000 0.447 122 A N -0.056 122.833 122.820 0.115 0.000 1.933 122 A HA -0.291 4.028 4.320 -0.002 0.000 0.218 122 A C 2.044 179.695 177.584 0.111 0.000 1.175 122 A CA 2.087 54.201 52.037 0.128 0.000 0.628 122 A CB -0.709 18.294 19.000 0.005 0.000 0.814 122 A HN 0.600 nan 8.150 nan 0.000 0.444 123 D N -0.672 119.746 120.400 0.030 0.000 2.123 123 D HA -0.179 4.460 4.640 -0.002 0.000 0.196 123 D C 2.059 178.353 176.300 -0.010 0.000 0.992 123 D CA 1.562 55.563 54.000 0.001 0.000 0.833 123 D CB -0.075 40.703 40.800 -0.036 0.000 0.954 123 D HN 0.376 nan 8.370 nan 0.000 0.455 124 Q N -0.664 119.116 119.800 -0.033 0.000 2.084 124 Q HA -0.184 4.155 4.340 -0.002 0.000 0.202 124 Q C 2.234 178.147 176.000 -0.145 0.000 0.978 124 Q CA 1.161 56.890 55.803 -0.124 0.000 0.844 124 Q CB -0.819 27.794 28.738 -0.209 0.000 0.898 124 Q HN 0.546 nan 8.270 nan 0.000 0.426 125 Y N 0.294 120.582 120.300 -0.020 0.000 2.242 125 Y HA -0.143 4.406 4.550 -0.002 0.000 0.291 125 Y C 2.510 178.393 175.900 -0.027 0.000 1.137 125 Y CA 0.831 58.924 58.100 -0.011 0.000 1.181 125 Y CB -0.232 38.241 38.460 0.021 0.000 0.989 125 Y HN -0.132 nan 8.280 nan 0.000 0.527 126 V N 0.052 120.036 119.914 0.117 0.000 2.379 126 V HA -0.254 3.865 4.120 -0.002 0.000 0.245 126 V C 2.097 178.182 176.094 -0.015 0.000 1.044 126 V CA 1.712 64.038 62.300 0.042 0.000 1.036 126 V CB -0.448 31.396 31.823 0.036 0.000 0.664 126 V HN 0.333 nan 8.190 nan 0.000 0.453 127 K N 0.933 121.307 120.400 -0.044 0.000 2.097 127 K HA -0.138 4.181 4.320 -0.002 0.000 0.206 127 K C 2.298 178.829 176.600 -0.114 0.000 1.049 127 K CA 1.722 57.946 56.287 -0.106 0.000 0.933 127 K CB -0.336 32.083 32.500 -0.135 0.000 0.717 127 K HN 0.633 nan 8.250 nan 0.000 0.442 128 S N -0.560 115.082 115.700 -0.096 0.000 2.515 128 S HA 0.014 4.483 4.470 -0.002 0.000 0.231 128 S C 1.480 176.042 174.600 -0.062 0.000 0.987 128 S CA 0.804 58.948 58.200 -0.094 0.000 0.936 128 S CB 0.063 63.195 63.200 -0.113 0.000 0.766 128 S HN 0.469 nan 8.310 nan 0.000 0.528 129 G N 0.419 109.193 108.800 -0.044 0.000 2.175 129 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.244 129 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.244 129 G C 0.978 175.875 174.900 -0.005 0.000 0.982 129 G CA 0.215 45.295 45.100 -0.033 0.000 0.641 129 G HN 1.166 nan 8.290 nan 0.000 0.527 130 A N -0.928 121.910 122.820 0.031 0.000 1.933 130 A HA 0.493 4.812 4.320 -0.002 0.000 0.218 130 A C 1.185 178.814 177.584 0.076 0.000 1.175 130 A CA 2.021 54.107 52.037 0.081 0.000 0.628 130 A CB 0.149 19.263 19.000 0.190 0.000 0.814 130 A HN 1.194 nan 8.150 nan 0.000 0.444 131 V N -0.569 119.388 119.914 0.071 0.000 2.577 131 V HA 0.239 4.358 4.120 -0.002 0.000 0.303 131 V C 0.855 176.932 176.094 -0.029 0.000 1.042 131 V CA -0.531 61.788 62.300 0.033 0.000 0.872 131 V CB 1.758 33.617 31.823 0.059 0.000 0.998 131 V HN 0.520 nan 8.190 nan 0.000 0.423 132 K N 3.176 123.515 120.400 -0.102 0.000 2.021 132 K HA 0.072 4.391 4.320 -0.002 0.000 0.205 132 K C -0.427 175.954 176.600 -0.365 0.000 1.047 132 K CA 1.226 57.338 56.287 -0.292 0.000 0.943 132 K CB 0.161 32.401 32.500 -0.434 0.000 0.725 132 K HN 0.591 nan 8.250 nan 0.000 0.439 133 Y N -0.251 120.060 120.300 0.019 0.000 2.350 133 Y HA 0.541 5.090 4.550 -0.002 0.000 0.338 133 Y C -0.522 175.383 175.900 0.007 0.000 0.961 133 Y CA -1.279 56.830 58.100 0.016 0.000 1.100 133 Y CB 2.057 40.525 38.460 0.013 0.000 1.179 133 Y HN 0.040 nan 8.280 nan 0.000 0.454 134 A N 3.317 126.234 122.820 0.163 0.000 2.365 134 A HA 0.778 5.097 4.320 -0.002 0.000 0.318 134 A C -1.812 175.809 177.584 0.063 0.000 1.091 134 A CA -0.725 51.358 52.037 0.076 0.000 0.763 134 A CB 1.247 20.272 19.000 0.042 0.000 1.248 134 A HN 0.680 nan 8.150 nan 0.000 0.442 135 L N 3.068 124.306 121.223 0.025 0.000 2.287 135 L HA 0.698 5.037 4.340 -0.002 0.000 0.287 135 L C -1.121 175.749 176.870 -0.000 0.000 1.022 135 L CA -0.196 54.658 54.840 0.023 0.000 0.814 135 L CB 1.538 43.606 42.059 0.014 0.000 1.217 135 L HN 0.383 nan 8.230 nan 0.000 0.420 136 V N 6.073 126.011 119.914 0.040 0.000 2.409 136 V HA 0.598 4.717 4.120 -0.002 0.000 0.291 136 V C -0.388 175.814 176.094 0.181 0.000 1.020 136 V CA -0.593 61.727 62.300 0.034 0.000 0.848 136 V CB 1.766 33.562 31.823 -0.046 0.000 0.990 136 V HN 0.562 nan 8.190 nan 0.000 0.430 137 V N 3.169 123.171 119.914 0.147 0.000 2.680 137 V HA 0.866 4.985 4.120 -0.002 0.000 0.309 137 V C 0.495 176.742 176.094 0.255 0.000 1.052 137 V CA -0.431 61.982 62.300 0.188 0.000 0.908 137 V CB 2.206 34.084 31.823 0.093 0.000 1.001 137 V HN 0.942 nan 8.190 nan 0.000 0.431 138 G N 1.282 110.242 108.800 0.266 0.000 2.557 138 G HA2 0.601 4.560 3.960 -0.002 0.000 0.310 138 G HA3 0.601 4.560 3.960 -0.002 0.000 0.310 138 G C -0.884 174.095 174.900 0.133 0.000 1.328 138 G CA -0.392 44.860 45.100 0.254 0.000 0.945 138 G HN 0.741 nan 8.290 nan 0.000 0.494 139 S N 1.731 117.501 115.700 0.117 0.000 2.566 139 S HA 0.683 5.152 4.470 -0.002 0.000 0.273 139 S C -2.025 172.629 174.600 0.090 0.000 1.157 139 S CA -0.766 57.490 58.200 0.095 0.000 0.938 139 S CB 1.992 65.244 63.200 0.086 0.000 1.087 139 S HN 0.516 nan 8.310 nan 0.000 0.474 140 D N 1.668 122.123 120.400 0.090 0.000 2.717 140 D HA 0.319 4.958 4.640 -0.002 0.000 0.223 140 D C -0.583 175.765 176.300 0.081 0.000 1.240 140 D CA -0.294 53.754 54.000 0.081 0.000 0.801 140 D CB 2.182 43.036 40.800 0.091 0.000 1.556 140 D HN 0.571 nan 8.370 nan 0.000 0.462 141 V N 0.504 120.454 119.914 0.060 0.000 2.737 141 V HA 0.292 4.411 4.120 -0.002 0.000 0.320 141 V C 1.495 177.612 176.094 0.038 0.000 1.174 141 V CA -0.429 61.908 62.300 0.062 0.000 1.355 141 V CB -0.175 31.681 31.823 0.054 0.000 1.558 141 V HN 0.499 nan 8.190 nan 0.000 0.618 142 L N 0.873 122.114 121.223 0.029 0.000 2.265 142 L HA -0.066 4.273 4.340 -0.002 0.000 0.215 142 L C 2.796 179.642 176.870 -0.039 0.000 1.117 142 L CA 1.629 56.417 54.840 -0.088 0.000 0.782 142 L CB -0.512 41.379 42.059 -0.280 0.000 0.914 142 L HN 0.640 nan 8.230 nan 0.000 0.441 143 A N 0.386 123.267 122.820 0.101 0.000 1.972 143 A HA -0.234 4.085 4.320 -0.002 0.000 0.219 143 A C 2.439 180.067 177.584 0.072 0.000 1.169 143 A CA 1.513 53.631 52.037 0.134 0.000 0.635 143 A CB -0.521 18.565 19.000 0.143 0.000 0.810 143 A HN 0.384 nan 8.150 nan 0.000 0.446 144 R N 0.013 120.545 120.500 0.053 0.000 2.235 144 R HA -0.087 4.252 4.340 -0.002 0.000 0.213 144 R C 1.778 178.107 176.300 0.048 0.000 1.059 144 R CA 1.728 57.856 56.100 0.047 0.000 0.997 144 R CB -0.322 30.002 30.300 0.040 0.000 0.884 144 R HN 0.609 nan 8.270 nan 0.000 0.462 145 T N -2.741 111.823 114.554 0.018 0.000 3.081 145 T HA 0.160 4.508 4.350 -0.002 0.000 0.250 145 T C 0.821 175.575 174.700 0.090 0.000 1.100 145 T CA -0.333 61.786 62.100 0.031 0.000 1.038 145 T CB -0.341 68.498 68.868 -0.050 0.000 0.962 145 T HN 0.089 nan 8.240 nan 0.000 0.516 146 C N 2.787 122.112 119.300 0.041 0.000 2.520 146 C HA 0.492 4.951 4.460 -0.002 0.000 0.376 146 C C 0.663 175.562 174.990 -0.152 0.000 1.268 146 C CA -0.821 58.202 59.018 0.009 0.000 2.414 146 C CB 0.479 28.249 27.740 0.050 0.000 2.521 146 C HN 0.568 nan 8.230 nan 0.000 0.618 147 D N 2.834 122.993 120.400 -0.401 0.000 2.339 147 D HA 0.134 4.773 4.640 -0.002 0.000 0.256 147 D C -1.062 175.049 176.300 -0.314 0.000 1.214 147 D CA -1.877 51.605 54.000 -0.864 0.000 0.877 147 D CB 0.915 41.316 40.800 -0.664 0.000 1.111 147 D HN 0.298 nan 8.370 nan 0.000 0.478 148 P HA -0.122 nan 4.420 nan 0.000 0.231 148 P C 0.850 178.105 177.300 -0.075 0.000 1.158 148 P CA 0.968 64.015 63.100 -0.089 0.000 0.763 148 P CB -0.008 31.663 31.700 -0.049 0.000 0.805 149 T N -4.661 109.832 114.554 -0.101 0.000 3.069 149 T HA 0.086 4.435 4.350 -0.002 0.000 0.252 149 T C 0.350 175.009 174.700 -0.069 0.000 1.053 149 T CA -0.212 61.846 62.100 -0.070 0.000 0.964 149 T CB -0.728 68.106 68.868 -0.057 0.000 1.005 149 T HN -0.099 nan 8.240 nan 0.000 0.532 150 D N 2.020 122.374 120.400 -0.077 0.000 2.422 150 D HA 0.216 4.855 4.640 -0.002 0.000 0.227 150 D C 1.719 177.996 176.300 -0.038 0.000 1.190 150 D CA -0.652 53.317 54.000 -0.051 0.000 0.905 150 D CB 0.706 41.483 40.800 -0.039 0.000 1.034 150 D HN 0.382 nan 8.370 nan 0.000 0.507 151 R N 2.270 122.731 120.500 -0.066 0.000 2.200 151 R HA -0.083 4.256 4.340 -0.002 0.000 0.234 151 R C 1.691 177.941 176.300 -0.084 0.000 1.127 151 R CA 1.298 57.341 56.100 -0.095 0.000 0.989 151 R CB -0.304 29.895 30.300 -0.167 0.000 0.869 151 R HN 0.395 nan 8.270 nan 0.000 0.459 152 G N 0.255 109.027 108.800 -0.046 0.000 2.484 152 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.218 152 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.218 152 G C 1.347 176.301 174.900 0.090 0.000 1.130 152 G CA 1.054 46.159 45.100 0.009 0.000 0.784 152 G HN 0.566 nan 8.290 nan 0.000 0.543 153 T N -2.022 112.600 114.554 0.112 0.000 3.058 153 T HA 0.144 4.492 4.350 -0.002 0.000 0.247 153 T C 2.127 176.970 174.700 0.238 0.000 0.987 153 T CA 0.249 62.489 62.100 0.232 0.000 1.062 153 T CB -0.165 68.873 68.868 0.283 0.000 1.048 153 T HN -0.028 nan 8.240 nan 0.000 0.468 154 I N 3.171 123.824 120.570 0.139 0.000 2.530 154 I HA 0.032 4.201 4.170 -0.002 0.000 0.257 154 I C 1.938 178.115 176.117 0.100 0.000 1.179 154 I CA 0.282 61.656 61.300 0.124 0.000 1.440 154 I CB -0.506 37.523 38.000 0.048 0.000 1.087 154 I HN 0.555 nan 8.210 nan 0.000 0.440 155 I N -2.827 117.785 120.570 0.070 0.000 2.761 155 I HA -0.073 4.096 4.170 -0.002 0.000 0.261 155 I C 2.136 178.265 176.117 0.020 0.000 1.198 155 I CA 1.348 62.682 61.300 0.056 0.000 1.482 155 I CB -0.501 37.550 38.000 0.085 0.000 1.100 155 I HN 0.033 nan 8.210 nan 0.000 0.445 156 I N -0.005 120.534 120.570 -0.052 0.000 2.339 156 I HA 0.024 4.193 4.170 -0.002 0.000 0.245 156 I C 0.512 176.416 176.117 -0.355 0.000 1.096 156 I CA 0.540 61.673 61.300 -0.277 0.000 1.408 156 I CB -0.098 37.549 38.000 -0.589 0.000 1.092 156 I HN -0.006 nan 8.210 nan 0.000 0.423 157 F N 1.026 121.026 119.950 0.082 0.000 2.399 157 F HA 0.501 5.027 4.527 -0.001 0.000 0.342 157 F C 0.894 176.738 175.800 0.074 0.000 1.106 157 F CA -0.427 57.623 58.000 0.083 0.000 1.196 157 F CB 0.767 39.818 39.000 0.084 0.000 1.163 157 F HN -0.142 nan 8.300 nan 0.000 0.547 158 G N 1.153 110.109 108.800 0.261 0.000 2.816 158 G HA2 0.557 4.516 3.960 -0.002 0.000 0.288 158 G HA3 0.557 4.516 3.960 -0.002 0.000 0.288 158 G C -1.755 173.255 174.900 0.183 0.000 1.334 158 G CA -0.750 44.461 45.100 0.185 0.000 0.978 158 G HN 0.433 nan 8.290 nan 0.000 0.493 159 D N -1.097 119.384 120.400 0.135 0.000 2.350 159 D HA 0.752 5.391 4.640 -0.002 0.000 0.238 159 D C 0.359 176.688 176.300 0.047 0.000 0.989 159 D CA 0.288 54.351 54.000 0.105 0.000 0.921 159 D CB 2.005 42.866 40.800 0.102 0.000 1.297 159 D HN 0.907 nan 8.370 nan 0.000 0.490 160 G N -1.120 107.709 108.800 0.048 0.000 2.320 160 G HA2 0.597 4.556 3.960 -0.002 0.000 0.297 160 G HA3 0.597 4.556 3.960 -0.002 0.000 0.297 160 G C -2.031 172.898 174.900 0.048 0.000 1.344 160 G CA -0.181 44.915 45.100 -0.007 0.000 0.851 160 G HN 0.625 nan 8.290 nan 0.000 0.567 161 A N -1.221 121.625 122.820 0.043 0.000 2.520 161 A HA 1.010 5.329 4.320 -0.002 0.000 0.298 161 A C -0.051 177.538 177.584 0.008 0.000 1.051 161 A CA 0.202 52.273 52.037 0.057 0.000 0.690 161 A CB 1.847 20.908 19.000 0.102 0.000 1.281 161 A HN 2.303 nan 8.150 nan 0.000 0.402 162 G N -0.445 108.345 108.800 -0.017 0.000 2.563 162 G HA2 0.876 4.835 3.960 -0.002 0.000 0.302 162 G HA3 0.876 4.835 3.960 -0.002 0.000 0.302 162 G C -0.651 174.229 174.900 -0.032 0.000 1.301 162 G CA 0.048 45.102 45.100 -0.077 0.000 0.965 162 G HN 1.879 nan 8.290 nan 0.000 0.480 163 A N -0.398 122.413 122.820 -0.014 0.000 2.556 163 A HA 1.021 5.340 4.320 -0.002 0.000 0.294 163 A C -0.614 177.034 177.584 0.106 0.000 1.091 163 A CA -0.173 51.911 52.037 0.079 0.000 0.704 163 A CB 1.785 20.813 19.000 0.047 0.000 1.300 163 A HN 2.300 nan 8.150 nan 0.000 0.406 164 A N 0.163 123.098 122.820 0.191 0.000 2.486 164 A HA 0.683 5.002 4.320 -0.002 0.000 0.300 164 A C -1.384 176.279 177.584 0.132 0.000 1.048 164 A CA -0.415 51.736 52.037 0.189 0.000 0.696 164 A CB 1.461 20.663 19.000 0.336 0.000 1.278 164 A HN 1.406 nan 8.150 nan 0.000 0.405 165 V N 2.892 122.866 119.914 0.099 0.000 2.370 165 V HA 0.434 4.553 4.120 -0.002 0.000 0.283 165 V C -0.791 175.369 176.094 0.110 0.000 1.023 165 V CA -0.380 61.967 62.300 0.080 0.000 0.857 165 V CB 1.111 32.950 31.823 0.027 0.000 0.985 165 V HN 0.721 nan 8.190 nan 0.000 0.443 166 L N 4.689 125.985 121.223 0.122 0.000 2.309 166 L HA 0.849 5.188 4.340 -0.002 0.000 0.282 166 L C 0.279 177.254 176.870 0.175 0.000 1.036 166 L CA 0.030 54.940 54.840 0.117 0.000 0.806 166 L CB 1.574 43.679 42.059 0.077 0.000 1.220 166 L HN 0.768 nan 8.230 nan 0.000 0.429 167 A N 2.426 125.338 122.820 0.153 0.000 2.414 167 A HA 0.878 5.197 4.320 -0.002 0.000 0.306 167 A C -0.467 177.135 177.584 0.031 0.000 1.054 167 A CA -0.542 51.585 52.037 0.151 0.000 0.724 167 A CB 1.306 20.479 19.000 0.288 0.000 1.267 167 A HN 0.800 nan 8.150 nan 0.000 0.418 168 A N 1.677 124.455 122.820 -0.069 0.000 2.524 168 A HA 0.556 4.874 4.320 -0.002 0.000 0.250 168 A C 0.498 178.075 177.584 -0.011 0.000 1.078 168 A CA 0.557 52.564 52.037 -0.051 0.000 0.761 168 A CB -0.406 18.528 19.000 -0.110 0.000 1.012 168 A HN 1.023 nan 8.150 nan 0.000 0.500 169 S N 0.800 116.527 115.700 0.045 0.000 2.667 169 S HA 0.426 4.895 4.470 -0.002 0.000 0.292 169 S C 0.430 175.106 174.600 0.127 0.000 1.126 169 S CA -0.682 57.558 58.200 0.067 0.000 0.881 169 S CB 1.458 64.691 63.200 0.055 0.000 1.132 169 S HN 0.716 nan 8.310 nan 0.000 0.492 170 E N 1.198 121.451 120.200 0.089 0.000 2.285 170 E HA 0.023 4.372 4.350 -0.002 0.000 0.194 170 E C 0.473 177.123 176.600 0.082 0.000 0.997 170 E CA 0.685 57.152 56.400 0.111 0.000 0.845 170 E CB 0.145 29.873 29.700 0.047 0.000 0.782 170 E HN 0.783 nan 8.360 nan 0.000 0.491 171 E N -0.435 119.707 120.200 -0.097 0.000 2.430 171 E HA 0.453 4.802 4.350 -0.002 0.000 0.279 171 E C -3.004 173.315 176.600 -0.469 0.000 1.003 171 E CA -2.391 53.703 56.400 -0.511 0.000 0.801 171 E CB 1.978 31.499 29.700 -0.300 0.000 1.313 171 E HN -0.296 nan 8.360 nan 0.000 0.459 172 P HA 0.326 nan 4.420 nan 0.000 0.275 172 P C 0.168 177.352 177.300 -0.194 0.000 1.228 172 P CA 1.265 64.195 63.100 -0.284 0.000 0.786 172 P CB 1.036 32.590 31.700 -0.245 0.000 0.927 173 G N 2.121 110.816 108.800 -0.175 0.000 2.615 173 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.218 173 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.218 173 G C -0.566 174.257 174.900 -0.128 0.000 1.339 173 G CA -0.731 44.273 45.100 -0.160 0.000 0.884 173 G HN 0.526 nan 8.290 nan 0.000 0.559 174 I N 1.746 122.279 120.570 -0.063 0.000 2.483 174 I HA 0.134 4.303 4.170 -0.002 0.000 0.291 174 I C 1.827 177.963 176.117 0.031 0.000 1.112 174 I CA -0.065 61.221 61.300 -0.023 0.000 1.350 174 I CB 0.212 38.206 38.000 -0.011 0.000 1.419 174 I HN 0.442 nan 8.210 nan 0.000 0.523 175 I N 4.168 124.755 120.570 0.027 0.000 2.233 175 I HA -0.133 4.035 4.170 -0.002 0.000 0.243 175 I C 1.043 177.199 176.117 0.064 0.000 1.093 175 I CA 1.034 62.368 61.300 0.057 0.000 1.380 175 I CB -0.034 37.994 38.000 0.047 0.000 1.067 175 I HN 0.747 nan 8.210 nan 0.000 0.413 176 S N -0.613 115.116 115.700 0.049 0.000 2.565 176 S HA 0.544 5.013 4.470 -0.002 0.000 0.269 176 S C -0.476 174.065 174.600 -0.098 0.000 1.153 176 S CA -0.626 57.559 58.200 -0.025 0.000 0.835 176 S CB 1.890 65.137 63.200 0.078 0.000 1.122 176 S HN 0.185 nan 8.310 nan 0.000 0.462 177 T N -0.707 113.635 114.554 -0.353 0.000 2.906 177 T HA 0.799 5.148 4.350 -0.002 0.000 0.295 177 T C -1.596 172.647 174.700 -0.761 0.000 1.061 177 T CA -0.632 61.272 62.100 -0.327 0.000 1.000 177 T CB 1.308 70.055 68.868 -0.201 0.000 1.103 177 T HN 0.840 nan 8.240 nan 0.000 0.486 178 H N 0.640 119.660 119.070 -0.084 0.000 2.840 178 H HA 0.654 5.209 4.556 -0.002 0.000 0.340 178 H C -0.862 174.319 175.328 -0.244 0.000 1.004 178 H CA -0.651 55.314 56.048 -0.139 0.000 1.288 178 H CB 1.377 31.138 29.762 -0.002 0.000 1.607 178 H HN 0.567 nan 8.280 nan 0.000 0.522 179 L N 3.508 124.478 121.223 -0.421 0.000 2.362 179 L HA 0.602 4.941 4.340 -0.002 0.000 0.271 179 L C -0.429 175.970 176.870 -0.784 0.000 1.002 179 L CA -0.828 53.658 54.840 -0.591 0.000 0.818 179 L CB 1.927 43.445 42.059 -0.902 0.000 1.298 179 L HN 0.618 nan 8.230 nan 0.000 0.420 180 H N 1.006 119.771 119.070 -0.508 0.000 3.016 180 H HA 0.821 5.376 4.556 -0.002 0.000 0.362 180 H C -1.169 173.642 175.328 -0.861 0.000 1.233 180 H CA -0.724 54.867 56.048 -0.762 0.000 1.124 180 H CB 2.455 31.454 29.762 -1.272 0.000 1.850 180 H HN 0.745 nan 8.280 nan 0.000 0.549 181 A N 1.127 123.647 122.820 -0.500 0.000 2.594 181 A HA 0.463 4.782 4.320 -0.002 0.000 0.295 181 A C -1.591 175.996 177.584 0.006 0.000 1.071 181 A CA -0.557 51.333 52.037 -0.247 0.000 0.685 181 A CB 2.151 21.149 19.000 -0.004 0.000 1.285 181 A HN 0.593 nan 8.150 nan 0.000 0.405 182 D N 0.922 121.500 120.400 0.298 0.000 2.337 182 D HA 0.343 4.982 4.640 -0.002 0.000 0.238 182 D C 0.945 177.431 176.300 0.310 0.000 1.331 182 D CA 0.414 54.648 54.000 0.390 0.000 0.967 182 D CB 0.871 42.093 40.800 0.702 0.000 1.382 182 D HN 0.705 nan 8.370 nan 0.000 0.549 183 G N 1.151 110.037 108.800 0.143 0.000 2.625 183 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.214 183 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.214 183 G C 1.369 176.260 174.900 -0.016 0.000 1.132 183 G CA 0.980 46.118 45.100 0.063 0.000 0.782 183 G HN 0.479 nan 8.290 nan 0.000 0.538 184 S N -0.535 115.123 115.700 -0.071 0.000 2.507 184 S HA -0.035 4.433 4.470 -0.002 0.000 0.235 184 S C 1.557 175.948 174.600 -0.348 0.000 0.988 184 S CA 0.412 58.480 58.200 -0.221 0.000 0.944 184 S CB -0.440 62.578 63.200 -0.303 0.000 0.762 184 S HN 0.419 nan 8.310 nan 0.000 0.526 185 Y N 1.799 121.939 120.300 -0.267 0.000 2.493 185 Y HA 0.429 4.978 4.550 -0.002 0.000 0.275 185 Y C 2.315 177.909 175.900 -0.510 0.000 1.183 185 Y CA -0.618 57.142 58.100 -0.567 0.000 1.258 185 Y CB -0.614 37.008 38.460 -1.397 0.000 1.108 185 Y HN 0.340 nan 8.280 nan 0.000 0.521 186 G N 0.475 109.195 108.800 -0.132 0.000 2.503 186 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.221 186 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.221 186 G C 1.452 176.344 174.900 -0.012 0.000 1.131 186 G CA 1.257 46.326 45.100 -0.052 0.000 0.756 186 G HN 0.423 nan 8.290 nan 0.000 0.572 187 E N -0.291 119.899 120.200 -0.016 0.000 2.347 187 E HA 0.117 4.466 4.350 -0.002 0.000 0.196 187 E C 2.369 179.010 176.600 0.069 0.000 1.008 187 E CA -0.014 56.401 56.400 0.025 0.000 0.852 187 E CB -0.064 29.646 29.700 0.016 0.000 0.783 187 E HN 0.420 nan 8.360 nan 0.000 0.505 188 L N 0.283 121.554 121.223 0.080 0.000 2.376 188 L HA 0.030 4.369 4.340 -0.002 0.000 0.219 188 L C 0.142 177.172 176.870 0.267 0.000 1.133 188 L CA 0.134 55.086 54.840 0.187 0.000 0.816 188 L CB 0.228 42.448 42.059 0.268 0.000 0.933 188 L HN 0.122 nan 8.230 nan 0.000 0.449 189 L N 0.004 121.378 121.223 0.252 0.000 2.661 189 L HA 0.399 4.737 4.340 -0.002 0.000 0.263 189 L C -0.547 176.426 176.870 0.172 0.000 0.956 189 L CA -0.054 54.941 54.840 0.260 0.000 0.918 189 L CB 1.670 43.963 42.059 0.390 0.000 1.280 189 L HN 0.017 nan 8.230 nan 0.000 0.416 190 T N 2.275 116.901 114.554 0.119 0.000 2.883 190 T HA 0.788 5.137 4.350 -0.002 0.000 0.301 190 T C -1.662 173.064 174.700 0.043 0.000 1.158 190 T CA -0.687 61.456 62.100 0.073 0.000 1.007 190 T CB 1.729 70.631 68.868 0.057 0.000 1.186 190 T HN 0.721 nan 8.240 nan 0.000 0.499 191 L N 2.402 123.636 121.223 0.020 0.000 2.529 191 L HA 0.605 4.944 4.340 -0.002 0.000 0.258 191 L C -2.839 174.027 176.870 -0.007 0.000 1.032 191 L CA -1.485 53.353 54.840 -0.004 0.000 0.899 191 L CB 0.925 42.967 42.059 -0.028 0.000 1.174 191 L HN 0.569 nan 8.230 nan 0.000 0.458 192 P HA 0.316 nan 4.420 nan 0.000 0.272 192 P C -0.702 176.579 177.300 -0.032 0.000 1.223 192 P CA -0.079 63.011 63.100 -0.017 0.000 0.784 192 P CB 0.679 32.368 31.700 -0.019 0.000 0.923 193 N N -0.405 118.277 118.700 -0.031 0.000 2.447 193 N HA 0.484 5.223 4.740 -0.002 0.000 0.271 193 N C -0.313 175.168 175.510 -0.048 0.000 1.226 193 N CA -0.884 52.142 53.050 -0.040 0.000 0.980 193 N CB 0.434 38.902 38.487 -0.032 0.000 1.206 193 N HN 0.425 nan 8.380 nan 0.000 0.558 194 A N 0.484 123.270 122.820 -0.057 0.000 2.565 194 A HA -0.055 4.263 4.320 -0.002 0.000 0.237 194 A C -0.179 177.378 177.584 -0.045 0.000 1.053 194 A CA 0.352 52.354 52.037 -0.059 0.000 0.755 194 A CB -0.026 18.936 19.000 -0.064 0.000 0.980 194 A HN 0.594 nan 8.150 nan 0.000 0.506 195 D N 2.001 122.376 120.400 -0.042 0.000 2.339 195 D HA 0.147 4.786 4.640 -0.002 0.000 0.241 195 D C 1.023 177.306 176.300 -0.027 0.000 1.183 195 D CA -0.376 53.606 54.000 -0.030 0.000 0.859 195 D CB 0.486 41.270 40.800 -0.027 0.000 1.067 195 D HN 0.505 nan 8.370 nan 0.000 0.484 196 R N 2.728 123.214 120.500 -0.023 0.000 2.093 196 R HA -0.030 4.309 4.340 -0.002 0.000 0.224 196 R C 1.865 178.156 176.300 -0.014 0.000 1.101 196 R CA 0.519 56.608 56.100 -0.020 0.000 0.979 196 R CB -0.489 29.802 30.300 -0.016 0.000 0.877 196 R HN 0.338 nan 8.270 nan 0.000 0.441 197 V N 1.596 121.503 119.914 -0.012 0.000 2.270 197 V HA -0.181 3.938 4.120 -0.002 0.000 0.245 197 V C 0.235 176.323 176.094 -0.009 0.000 1.043 197 V CA 1.547 63.842 62.300 -0.008 0.000 1.014 197 V CB -0.429 31.391 31.823 -0.006 0.000 0.645 197 V HN 0.408 nan 8.190 nan 0.000 0.447 198 N N 0.557 119.250 118.700 -0.012 0.000 2.623 198 N HA 0.257 4.995 4.740 -0.002 0.000 0.256 198 N C -2.236 173.264 175.510 -0.018 0.000 1.045 198 N CA -1.109 51.934 53.050 -0.012 0.000 0.863 198 N CB 1.941 40.423 38.487 -0.009 0.000 1.182 198 N HN 0.164 nan 8.380 nan 0.000 0.523 199 P HA -0.181 nan 4.420 nan 0.000 0.222 199 P C 0.487 177.769 177.300 -0.029 0.000 1.147 199 P CA 1.205 64.289 63.100 -0.026 0.000 0.790 199 P CB 0.552 32.237 31.700 -0.025 0.000 0.780 200 E N -0.371 119.816 120.200 -0.022 0.000 2.427 200 E HA 0.012 4.361 4.350 -0.002 0.000 0.196 200 E C 0.455 177.040 176.600 -0.025 0.000 1.028 200 E CA 0.166 56.553 56.400 -0.022 0.000 0.864 200 E CB -0.355 29.337 29.700 -0.013 0.000 0.813 200 E HN 0.384 nan 8.360 nan 0.000 0.514 201 N N 1.369 120.054 118.700 -0.025 0.000 2.454 201 N HA -0.064 4.674 4.740 -0.002 0.000 0.254 201 N C 0.091 175.575 175.510 -0.044 0.000 1.228 201 N CA 0.249 53.285 53.050 -0.025 0.000 0.900 201 N CB 0.751 39.226 38.487 -0.020 0.000 1.089 201 N HN -0.093 nan 8.380 nan 0.000 0.449 202 S N 0.752 116.430 115.700 -0.037 0.000 2.568 202 S HA 0.145 4.614 4.470 -0.002 0.000 0.282 202 S C 1.321 175.862 174.600 -0.099 0.000 1.338 202 S CA -0.486 57.672 58.200 -0.070 0.000 1.045 202 S CB 0.062 63.261 63.200 -0.002 0.000 0.873 202 S HN 0.522 nan 8.310 nan 0.000 0.516 203 I N 0.944 121.390 120.570 -0.206 0.000 4.147 203 I HA 0.413 4.581 4.170 -0.002 0.000 0.329 203 I C -0.029 175.997 176.117 -0.152 0.000 1.424 203 I CA -0.691 60.511 61.300 -0.164 0.000 1.127 203 I CB -0.083 37.815 38.000 -0.170 0.000 1.128 203 I HN 0.446 nan 8.210 nan 0.000 0.417 204 H N 2.463 121.527 119.070 -0.010 0.000 2.707 204 H HA 0.297 4.851 4.556 -0.002 0.000 0.359 204 H C -0.044 175.277 175.328 -0.012 0.000 1.113 204 H CA -0.276 55.765 56.048 -0.012 0.000 1.422 204 H CB 2.037 31.799 29.762 0.001 0.000 1.443 204 H HN 0.257 nan 8.280 nan 0.000 0.591 205 L N 2.356 123.650 121.223 0.118 0.000 2.490 205 L HA 0.046 4.385 4.340 -0.002 0.000 0.274 205 L C 0.453 177.372 176.870 0.082 0.000 1.201 205 L CA 0.215 55.077 54.840 0.037 0.000 0.869 205 L CB 0.375 42.387 42.059 -0.079 0.000 1.123 205 L HN 0.778 nan 8.230 nan 0.000 0.484 206 T N 3.741 118.347 114.554 0.086 0.000 2.907 206 T HA 0.669 5.017 4.350 -0.002 0.000 0.292 206 T C -0.626 174.157 174.700 0.139 0.000 1.043 206 T CA -0.899 61.266 62.100 0.108 0.000 1.003 206 T CB 1.729 70.652 68.868 0.092 0.000 1.084 206 T HN 0.778 nan 8.240 nan 0.000 0.483 207 M N 2.204 121.896 119.600 0.154 0.000 2.333 207 M HA 0.581 5.060 4.480 -0.002 0.000 0.286 207 M C -1.782 174.622 176.300 0.172 0.000 1.113 207 M CA -0.655 54.761 55.300 0.192 0.000 0.959 207 M CB 1.720 34.467 32.600 0.244 0.000 1.776 207 M HN 0.962 nan 8.290 nan 0.000 0.492 208 A N 3.550 126.480 122.820 0.184 0.000 3.015 208 A HA 0.560 4.879 4.320 -0.002 0.000 0.293 208 A C 1.062 178.754 177.584 0.180 0.000 1.572 208 A CA 0.224 52.358 52.037 0.162 0.000 1.274 208 A CB -0.764 18.334 19.000 0.163 0.000 1.156 208 A HN 1.206 nan 8.150 nan 0.000 0.562 209 G N 2.853 111.753 108.800 0.167 0.000 2.719 209 G HA2 -0.446 3.513 3.960 -0.002 0.000 0.219 209 G HA3 -0.446 3.513 3.960 -0.002 0.000 0.219 209 G C 1.307 176.308 174.900 0.169 0.000 1.234 209 G CA 1.657 46.861 45.100 0.173 0.000 0.788 209 G HN 0.880 nan 8.290 nan 0.000 0.619 210 N N 0.647 119.413 118.700 0.110 0.000 2.289 210 N HA -0.014 4.725 4.740 -0.002 0.000 0.184 210 N C 1.841 177.427 175.510 0.127 0.000 1.016 210 N CA 1.808 54.894 53.050 0.061 0.000 0.872 210 N CB -0.355 38.125 38.487 -0.012 0.000 0.973 210 N HN 0.594 nan 8.380 nan 0.000 0.433 211 E N -0.017 120.274 120.200 0.151 0.000 2.112 211 E HA -0.032 4.317 4.350 -0.002 0.000 0.190 211 E C 1.777 178.502 176.600 0.208 0.000 0.979 211 E CA 0.828 57.333 56.400 0.174 0.000 0.814 211 E CB 0.081 29.893 29.700 0.187 0.000 0.762 211 E HN 0.195 nan 8.360 nan 0.000 0.460 212 V N 1.109 121.166 119.914 0.238 0.000 2.358 212 V HA -0.233 3.886 4.120 -0.002 0.000 0.246 212 V C 1.958 178.027 176.094 -0.043 0.000 1.047 212 V CA 1.591 63.996 62.300 0.175 0.000 1.035 212 V CB -0.499 31.446 31.823 0.203 0.000 0.658 212 V HN 0.251 nan 8.190 nan 0.000 0.452 213 F N 2.147 122.038 119.950 -0.098 0.000 2.065 213 F HA -0.313 4.212 4.527 -0.002 0.000 0.298 213 F C 2.639 178.299 175.800 -0.233 0.000 1.112 213 F CA 2.614 60.518 58.000 -0.161 0.000 1.212 213 F CB -0.229 38.720 39.000 -0.085 0.000 0.975 213 F HN 0.162 nan 8.300 nan 0.000 0.476 214 K N -0.182 120.317 120.400 0.165 0.000 2.097 214 K HA -0.099 4.220 4.320 -0.002 0.000 0.205 214 K C 1.777 178.242 176.600 -0.224 0.000 1.050 214 K CA 1.869 58.172 56.287 0.026 0.000 0.938 214 K CB -0.919 31.630 32.500 0.082 0.000 0.718 214 K HN 0.319 nan 8.250 nan 0.000 0.442 215 V N 1.840 121.581 119.914 -0.288 0.000 2.453 215 V HA -0.132 3.987 4.120 -0.002 0.000 0.247 215 V C 2.707 178.238 176.094 -0.939 0.000 1.048 215 V CA 1.662 63.687 62.300 -0.459 0.000 1.049 215 V CB -0.410 31.220 31.823 -0.322 0.000 0.672 215 V HN 0.521 nan 8.190 nan 0.000 0.457 216 A N -0.073 121.974 122.820 -1.289 0.000 1.902 216 A HA -0.150 4.168 4.320 -0.002 0.000 0.217 216 A C 2.389 179.334 177.584 -1.066 0.000 1.181 216 A CA 2.021 52.937 52.037 -1.869 0.000 0.623 216 A CB -0.605 17.521 19.000 -1.457 0.000 0.818 216 A HN 0.330 nan 8.150 nan 0.000 0.443 217 V N -0.386 119.057 119.914 -0.785 0.000 2.358 217 V HA -0.216 3.903 4.120 -0.002 0.000 0.246 217 V C 2.754 178.553 176.094 -0.492 0.000 1.047 217 V CA 2.455 64.415 62.300 -0.566 0.000 1.035 217 V CB -1.201 30.353 31.823 -0.448 0.000 0.658 217 V HN 0.606 nan 8.190 nan 0.000 0.452 218 T N -0.397 113.844 114.554 -0.522 0.000 2.652 218 T HA -0.177 4.172 4.350 -0.002 0.000 0.267 218 T C 1.877 176.059 174.700 -0.863 0.000 1.039 218 T CA 1.547 63.300 62.100 -0.579 0.000 1.153 218 T CB -0.229 68.346 68.868 -0.488 0.000 0.863 218 T HN 0.435 nan 8.240 nan 0.000 0.428 219 E N 0.899 120.598 120.200 -0.836 0.000 2.158 219 E HA 0.103 4.452 4.350 -0.002 0.000 0.191 219 E C 2.328 178.663 176.600 -0.442 0.000 0.982 219 E CA 0.370 56.301 56.400 -0.781 0.000 0.823 219 E CB -0.403 28.541 29.700 -1.260 0.000 0.766 219 E HN 0.448 nan 8.360 nan 0.000 0.468 220 L N 0.565 121.531 121.223 -0.429 0.000 2.083 220 L HA -0.163 4.176 4.340 -0.002 0.000 0.209 220 L C 2.430 179.248 176.870 -0.086 0.000 1.083 220 L CA 1.152 55.886 54.840 -0.177 0.000 0.752 220 L CB -0.408 41.522 42.059 -0.214 0.000 0.899 220 L HN 0.067 nan 8.230 nan 0.000 0.433 221 A N -0.868 121.860 122.820 -0.153 0.000 1.872 221 A HA -0.207 4.112 4.320 -0.002 0.000 0.214 221 A C 2.010 179.647 177.584 0.087 0.000 1.187 221 A CA 1.315 53.325 52.037 -0.045 0.000 0.614 221 A CB -0.875 18.081 19.000 -0.073 0.000 0.826 221 A HN 0.462 nan 8.150 nan 0.000 0.442 222 H N -1.192 117.856 119.070 -0.038 0.000 2.352 222 H HA -0.081 4.473 4.556 -0.002 0.000 0.299 222 H C 2.057 177.420 175.328 0.059 0.000 1.097 222 H CA 1.329 57.381 56.048 0.007 0.000 1.311 222 H CB -0.039 29.728 29.762 0.009 0.000 1.377 222 H HN 0.471 nan 8.280 nan 0.000 0.504 223 I N 1.422 122.145 120.570 0.255 0.000 2.546 223 I HA -0.183 3.986 4.170 -0.002 0.000 0.255 223 I C 2.244 178.442 176.117 0.136 0.000 1.163 223 I CA 0.558 62.015 61.300 0.261 0.000 1.457 223 I CB 0.126 38.393 38.000 0.446 0.000 1.092 223 I HN 0.132 nan 8.210 nan 0.000 0.434 224 V N -2.240 117.738 119.914 0.106 0.000 2.453 224 V HA -0.160 3.959 4.120 -0.002 0.000 0.247 224 V C 1.951 178.064 176.094 0.032 0.000 1.048 224 V CA 1.611 63.950 62.300 0.066 0.000 1.049 224 V CB -0.926 30.932 31.823 0.059 0.000 0.672 224 V HN 0.270 nan 8.190 nan 0.000 0.457 225 D N 0.483 120.906 120.400 0.039 0.000 2.144 225 D HA -0.147 4.492 4.640 -0.002 0.000 0.200 225 D C 2.166 178.460 176.300 -0.009 0.000 0.978 225 D CA 1.658 55.669 54.000 0.018 0.000 0.833 225 D CB -0.110 40.706 40.800 0.026 0.000 0.961 225 D HN 0.700 nan 8.370 nan 0.000 0.470 226 E N 0.153 120.347 120.200 -0.009 0.000 2.077 226 E HA -0.142 4.207 4.350 -0.002 0.000 0.193 226 E C 1.545 178.014 176.600 -0.218 0.000 0.989 226 E CA 1.247 57.610 56.400 -0.061 0.000 0.800 226 E CB 0.202 29.905 29.700 0.005 0.000 0.746 226 E HN 0.135 nan 8.360 nan 0.000 0.452 227 T N 1.264 115.651 114.554 -0.278 0.000 2.821 227 T HA -0.079 4.270 4.350 -0.002 0.000 0.267 227 T C 1.904 176.543 174.700 -0.101 0.000 1.046 227 T CA 0.783 62.665 62.100 -0.364 0.000 1.139 227 T CB -0.078 68.705 68.868 -0.142 0.000 0.871 227 T HN 0.138 nan 8.240 nan 0.000 0.454 228 L N 0.722 121.919 121.223 -0.044 0.000 2.027 228 L HA 0.000 4.339 4.340 -0.002 0.000 0.206 228 L C 3.076 179.945 176.870 -0.002 0.000 1.074 228 L CA 1.130 55.968 54.840 -0.003 0.000 0.745 228 L CB -0.658 41.404 42.059 0.006 0.000 0.898 228 L HN 0.231 nan 8.230 nan 0.000 0.433 229 A N 0.087 122.898 122.820 -0.015 0.000 1.933 229 A HA -0.149 4.170 4.320 -0.002 0.000 0.218 229 A C 2.455 180.046 177.584 0.011 0.000 1.175 229 A CA 1.612 53.648 52.037 -0.003 0.000 0.628 229 A CB -0.639 18.357 19.000 -0.006 0.000 0.814 229 A HN 0.400 nan 8.150 nan 0.000 0.444 230 A N -0.376 122.448 122.820 0.007 0.000 2.121 230 A HA -0.094 4.224 4.320 -0.002 0.000 0.218 230 A C 1.385 179.011 177.584 0.070 0.000 1.154 230 A CA 1.563 53.635 52.037 0.059 0.000 0.679 230 A CB -0.481 18.602 19.000 0.137 0.000 0.795 230 A HN 0.647 nan 8.150 nan 0.000 0.458 231 N N -0.965 117.768 118.700 0.055 0.000 2.200 231 N HA 0.094 4.833 4.740 -0.002 0.000 0.224 231 N C -0.024 175.508 175.510 0.038 0.000 1.179 231 N CA 0.088 53.172 53.050 0.056 0.000 0.877 231 N CB 0.342 38.871 38.487 0.069 0.000 1.072 231 N HN 0.352 nan 8.380 nan 0.000 0.519 232 N N 0.981 119.698 118.700 0.029 0.000 2.714 232 N HA -0.179 4.560 4.740 -0.002 0.000 0.253 232 N C -1.545 173.976 175.510 0.019 0.000 1.024 232 N CA 0.655 53.718 53.050 0.021 0.000 0.726 232 N CB -0.974 37.525 38.487 0.020 0.000 0.908 232 N HN 0.303 nan 8.380 nan 0.000 0.542 233 L N -0.071 121.163 121.223 0.019 0.000 2.370 233 L HA 0.504 4.843 4.340 -0.002 0.000 0.266 233 L C 0.306 177.184 176.870 0.013 0.000 1.002 233 L CA -1.088 53.763 54.840 0.018 0.000 0.818 233 L CB 1.798 43.873 42.059 0.026 0.000 1.325 233 L HN 0.164 nan 8.230 nan 0.000 0.418 234 D N -0.033 120.372 120.400 0.009 0.000 2.294 234 D HA 0.280 4.919 4.640 -0.002 0.000 0.250 234 D C 1.035 177.338 176.300 0.004 0.000 1.058 234 D CA -0.334 53.668 54.000 0.004 0.000 0.950 234 D CB 1.421 42.222 40.800 0.000 0.000 1.158 234 D HN 0.330 nan 8.370 nan 0.000 0.453 235 R N 0.256 120.756 120.500 0.001 0.000 2.096 235 R HA -0.162 4.177 4.340 -0.002 0.000 0.240 235 R C 2.050 178.344 176.300 -0.010 0.000 1.139 235 R CA 1.849 57.949 56.100 -0.001 0.000 0.952 235 R CB -0.369 29.928 30.300 -0.005 0.000 0.854 235 R HN 0.580 nan 8.270 nan 0.000 0.436 236 S N 0.261 115.952 115.700 -0.015 0.000 2.537 236 S HA -0.147 4.322 4.470 -0.002 0.000 0.240 236 S C 1.523 176.107 174.600 -0.027 0.000 0.981 236 S CA 0.863 59.047 58.200 -0.027 0.000 0.948 236 S CB -0.036 63.150 63.200 -0.025 0.000 0.759 236 S HN 0.389 nan 8.310 nan 0.000 0.531 237 Q N 0.214 120.006 119.800 -0.012 0.000 2.425 237 Q HA 0.336 4.675 4.340 -0.002 0.000 0.204 237 Q C -0.138 175.862 176.000 0.001 0.000 0.933 237 Q CA -0.012 55.788 55.803 -0.005 0.000 0.939 237 Q CB 0.009 28.751 28.738 0.007 0.000 1.044 237 Q HN 0.569 nan 8.270 nan 0.000 0.513 238 L N 1.288 122.509 121.223 -0.003 0.000 2.380 238 L HA 0.057 4.396 4.340 -0.002 0.000 0.273 238 L C 0.716 177.558 176.870 -0.047 0.000 1.138 238 L CA -0.195 54.652 54.840 0.012 0.000 0.832 238 L CB 0.695 42.770 42.059 0.026 0.000 1.124 238 L HN 0.085 nan 8.230 nan 0.000 0.454 239 D N 1.596 121.976 120.400 -0.034 0.000 2.262 239 D HA 0.029 4.668 4.640 -0.002 0.000 0.212 239 D C -0.414 175.580 176.300 -0.510 0.000 0.964 239 D CA 1.059 54.930 54.000 -0.215 0.000 0.875 239 D CB 0.433 41.206 40.800 -0.045 0.000 0.996 239 D HN 0.365 nan 8.370 nan 0.000 0.497 240 W N 0.464 121.783 121.300 0.032 0.000 3.138 240 W HA 0.445 5.102 4.660 -0.004 0.000 0.331 240 W C -1.135 175.406 176.519 0.035 0.000 1.166 240 W CA -0.884 56.473 57.345 0.020 0.000 1.212 240 W CB 1.388 30.849 29.460 0.002 0.000 1.399 240 W HN -0.315 nan 8.180 nan 0.000 0.514 241 L N 3.459 124.863 121.223 0.303 0.000 2.313 241 L HA 0.774 5.113 4.340 -0.002 0.000 0.283 241 L C -1.130 175.860 176.870 0.199 0.000 1.013 241 L CA -0.706 54.252 54.840 0.196 0.000 0.816 241 L CB 1.502 43.630 42.059 0.115 0.000 1.236 241 L HN 0.245 nan 8.230 nan 0.000 0.419 242 V N 7.661 127.672 119.914 0.161 0.000 2.276 242 V HA 0.429 4.548 4.120 -0.002 0.000 0.268 242 V C -2.148 174.010 176.094 0.107 0.000 1.032 242 V CA -1.014 61.349 62.300 0.105 0.000 0.810 242 V CB 0.775 32.647 31.823 0.082 0.000 1.060 242 V HN 0.700 nan 8.190 nan 0.000 0.446 243 P HA 0.205 nan 4.420 nan 0.000 0.281 243 P C -0.394 176.960 177.300 0.090 0.000 1.264 243 P CA -0.425 62.735 63.100 0.100 0.000 0.824 243 P CB 1.022 32.758 31.700 0.060 0.000 1.092 244 H N 1.987 121.104 119.070 0.078 0.000 2.815 244 H HA 0.037 4.592 4.556 -0.001 0.000 0.350 244 H C -0.145 175.205 175.328 0.038 0.000 1.080 244 H CA 0.364 56.459 56.048 0.080 0.000 1.433 244 H CB 0.663 30.498 29.762 0.121 0.000 1.432 244 H HN 0.309 nan 8.280 nan 0.000 0.592 245 Q N 4.601 124.008 119.800 -0.656 0.000 2.673 245 Q HA 0.236 4.575 4.340 -0.002 0.000 0.224 245 Q C 0.328 176.108 176.000 -0.366 0.000 1.226 245 Q CA -0.133 55.443 55.803 -0.379 0.000 1.019 245 Q CB 1.169 29.752 28.738 -0.258 0.000 1.312 245 Q HN 0.669 nan 8.270 nan 0.000 0.566 246 A N 2.133 124.853 122.820 -0.168 0.000 1.942 246 A HA 0.090 4.409 4.320 -0.002 0.000 0.209 246 A C 0.763 178.316 177.584 -0.052 0.000 1.214 246 A CA 0.519 52.537 52.037 -0.030 0.000 0.686 246 A CB 0.582 19.673 19.000 0.151 0.000 0.871 246 A HN 0.512 nan 8.150 nan 0.000 0.460 247 N N -0.997 117.674 118.700 -0.049 0.000 2.431 247 N HA 0.160 4.899 4.740 -0.002 0.000 0.275 247 N C -0.212 175.279 175.510 -0.033 0.000 1.091 247 N CA -0.493 52.547 53.050 -0.016 0.000 0.922 247 N CB 1.604 40.141 38.487 0.082 0.000 1.666 247 N HN -0.022 nan 8.380 nan 0.000 0.484 248 L N 4.262 125.466 121.223 -0.031 0.000 2.187 248 L HA 0.015 4.354 4.340 -0.002 0.000 0.213 248 L C 2.096 178.954 176.870 -0.021 0.000 1.100 248 L CA 1.819 56.637 54.840 -0.037 0.000 0.765 248 L CB -0.149 41.884 42.059 -0.042 0.000 0.904 248 L HN 0.566 nan 8.230 nan 0.000 0.437 249 R N -0.764 119.753 120.500 0.028 0.000 2.075 249 R HA -0.082 4.257 4.340 -0.002 0.000 0.232 249 R C 2.266 178.556 176.300 -0.016 0.000 1.126 249 R CA 1.739 57.887 56.100 0.080 0.000 0.963 249 R CB -0.446 30.030 30.300 0.295 0.000 0.858 249 R HN 0.377 nan 8.270 nan 0.000 0.435 250 I N 0.774 121.248 120.570 -0.160 0.000 2.179 250 I HA -0.279 3.889 4.170 -0.002 0.000 0.242 250 I C 2.307 178.309 176.117 -0.191 0.000 1.088 250 I CA 1.417 62.506 61.300 -0.352 0.000 1.357 250 I CB -0.310 37.418 38.000 -0.453 0.000 1.051 250 I HN 0.118 nan 8.210 nan 0.000 0.409 251 I N 0.286 120.785 120.570 -0.119 0.000 2.163 251 I HA -0.303 3.865 4.170 -0.002 0.000 0.243 251 I C 2.663 178.744 176.117 -0.059 0.000 1.085 251 I CA 1.463 62.719 61.300 -0.073 0.000 1.347 251 I CB -0.376 37.592 38.000 -0.053 0.000 1.044 251 I HN 0.157 nan 8.210 nan 0.000 0.408 252 S N 0.680 116.349 115.700 -0.051 0.000 2.368 252 S HA -0.152 4.317 4.470 -0.002 0.000 0.225 252 S C 2.249 176.822 174.600 -0.044 0.000 1.030 252 S CA 1.304 59.481 58.200 -0.038 0.000 0.999 252 S CB -0.391 62.792 63.200 -0.027 0.000 0.844 252 S HN 0.548 nan 8.310 nan 0.000 0.459 253 A N 1.253 124.038 122.820 -0.058 0.000 1.933 253 A HA -0.107 4.212 4.320 -0.002 0.000 0.218 253 A C 2.312 179.849 177.584 -0.078 0.000 1.175 253 A CA 1.994 53.992 52.037 -0.065 0.000 0.628 253 A CB -1.233 17.714 19.000 -0.088 0.000 0.814 253 A HN 0.474 nan 8.150 nan 0.000 0.444 254 T N 0.050 114.547 114.554 -0.095 0.000 2.821 254 T HA 0.059 4.408 4.350 -0.002 0.000 0.267 254 T C 2.185 176.859 174.700 -0.044 0.000 1.046 254 T CA 1.373 63.425 62.100 -0.080 0.000 1.139 254 T CB -0.319 68.499 68.868 -0.082 0.000 0.871 254 T HN 0.575 nan 8.240 nan 0.000 0.454 255 A N 1.642 124.440 122.820 -0.037 0.000 1.897 255 A HA -0.019 4.300 4.320 -0.002 0.000 0.215 255 A C 2.218 179.785 177.584 -0.029 0.000 1.181 255 A CA 1.395 53.416 52.037 -0.026 0.000 0.620 255 A CB -0.446 18.540 19.000 -0.023 0.000 0.821 255 A HN 0.382 nan 8.150 nan 0.000 0.443 256 K N 0.017 120.398 120.400 -0.032 0.000 2.209 256 K HA -0.190 4.129 4.320 -0.002 0.000 0.204 256 K C 2.276 178.861 176.600 -0.026 0.000 1.048 256 K CA 1.766 58.036 56.287 -0.028 0.000 0.940 256 K CB -0.279 32.204 32.500 -0.027 0.000 0.729 256 K HN 0.414 nan 8.250 nan 0.000 0.451 257 K N 1.223 121.606 120.400 -0.029 0.000 1.984 257 K HA -0.040 4.279 4.320 -0.002 0.000 0.209 257 K C 2.011 178.602 176.600 -0.015 0.000 1.046 257 K CA 1.389 57.663 56.287 -0.023 0.000 0.934 257 K CB -1.061 31.421 32.500 -0.029 0.000 0.717 257 K HN 0.220 nan 8.250 nan 0.000 0.438 258 L N 0.616 121.830 121.223 -0.015 0.000 2.700 258 L HA 0.103 4.442 4.340 -0.002 0.000 0.240 258 L C 1.568 178.427 176.870 -0.018 0.000 1.162 258 L CA 0.519 55.352 54.840 -0.010 0.000 0.874 258 L CB -0.700 41.356 42.059 -0.005 0.000 1.001 258 L HN 0.704 nan 8.230 nan 0.000 0.447 259 G N 0.364 109.151 108.800 -0.021 0.000 2.296 259 G HA2 -0.339 3.619 3.960 -0.002 0.000 0.282 259 G HA3 -0.339 3.619 3.960 -0.002 0.000 0.282 259 G C 0.193 175.072 174.900 -0.035 0.000 1.014 259 G CA 0.331 45.416 45.100 -0.026 0.000 0.812 259 G HN 0.352 nan 8.290 nan 0.000 0.508 260 M N 0.415 119.992 119.600 -0.037 0.000 2.363 260 M HA 0.484 4.963 4.480 -0.002 0.000 0.343 260 M C 0.826 177.093 176.300 -0.055 0.000 1.165 260 M CA -0.467 54.801 55.300 -0.053 0.000 1.046 260 M CB 1.900 34.469 32.600 -0.052 0.000 1.648 260 M HN 0.185 nan 8.290 nan 0.000 0.452 261 S N 1.671 117.327 115.700 -0.073 0.000 2.592 261 S HA 0.198 4.667 4.470 -0.002 0.000 0.271 261 S C 1.184 175.746 174.600 -0.064 0.000 1.326 261 S CA -0.597 57.563 58.200 -0.067 0.000 1.024 261 S CB 0.637 63.790 63.200 -0.079 0.000 0.921 261 S HN 0.762 nan 8.310 nan 0.000 0.527 262 M N 2.389 121.965 119.600 -0.041 0.000 2.460 262 M HA -0.035 4.444 4.480 -0.002 0.000 0.263 262 M C 0.892 177.183 176.300 -0.015 0.000 1.071 262 M CA 0.905 56.193 55.300 -0.020 0.000 1.096 262 M CB -1.451 31.141 32.600 -0.013 0.000 1.408 262 M HN 0.633 nan 8.290 nan 0.000 0.463 263 D N 0.645 121.014 120.400 -0.052 0.000 2.309 263 D HA -0.106 4.533 4.640 -0.002 0.000 0.212 263 D C 0.728 176.915 176.300 -0.188 0.000 0.968 263 D CA 0.937 54.896 54.000 -0.068 0.000 0.882 263 D CB -0.318 40.426 40.800 -0.093 0.000 0.918 263 D HN 0.448 nan 8.370 nan 0.000 0.503 264 N N -0.732 117.817 118.700 -0.252 0.000 2.273 264 N HA 0.121 4.860 4.740 -0.002 0.000 0.231 264 N C -0.956 174.514 175.510 -0.067 0.000 1.134 264 N CA -0.072 52.668 53.050 -0.516 0.000 0.856 264 N CB 1.387 39.612 38.487 -0.436 0.000 1.068 264 N HN -0.141 nan 8.380 nan 0.000 0.510 265 V N 0.787 120.787 119.914 0.142 0.000 2.604 265 V HA 0.387 4.506 4.120 -0.002 0.000 0.305 265 V C -0.103 176.152 176.094 0.268 0.000 1.043 265 V CA -0.995 61.432 62.300 0.212 0.000 0.888 265 V CB 2.317 34.188 31.823 0.080 0.000 0.995 265 V HN -0.209 nan 8.190 nan 0.000 0.429 266 V N 5.080 125.115 119.914 0.201 0.000 2.406 266 V HA 0.440 4.559 4.120 -0.002 0.000 0.272 266 V C -0.129 175.960 176.094 -0.008 0.000 1.043 266 V CA -0.289 62.041 62.300 0.052 0.000 0.915 266 V CB 1.510 33.295 31.823 -0.064 0.000 0.988 266 V HN 0.611 nan 8.190 nan 0.000 0.466 267 V N 4.530 124.420 119.914 -0.041 0.000 2.540 267 V HA 0.533 4.652 4.120 -0.002 0.000 0.302 267 V C 0.637 176.644 176.094 -0.145 0.000 1.035 267 V CA 0.085 62.338 62.300 -0.078 0.000 0.873 267 V CB 1.869 33.660 31.823 -0.053 0.000 0.992 267 V HN 1.009 nan 8.190 nan 0.000 0.428 268 T N 0.178 114.604 114.554 -0.212 0.000 3.080 268 T HA 0.080 4.429 4.350 -0.002 0.000 0.280 268 T C 1.397 175.897 174.700 -0.333 0.000 0.926 268 T CA 0.391 62.265 62.100 -0.378 0.000 0.883 268 T CB -0.072 68.402 68.868 -0.656 0.000 1.194 268 T HN 0.485 nan 8.240 nan 0.000 0.541 269 L N 1.280 122.389 121.223 -0.189 0.000 2.353 269 L HA 0.061 4.400 4.340 -0.002 0.000 0.220 269 L C 1.943 178.771 176.870 -0.069 0.000 1.133 269 L CA 1.832 56.605 54.840 -0.113 0.000 0.798 269 L CB -0.776 41.220 42.059 -0.105 0.000 0.922 269 L HN 0.146 nan 8.230 nan 0.000 0.445 270 D N 0.451 120.803 120.400 -0.080 0.000 2.264 270 D HA -0.227 4.412 4.640 -0.002 0.000 0.208 270 D C 1.896 178.184 176.300 -0.020 0.000 0.966 270 D CA 1.203 55.175 54.000 -0.047 0.000 0.864 270 D CB -0.159 40.611 40.800 -0.050 0.000 0.933 270 D HN 0.516 nan 8.370 nan 0.000 0.499 271 R N -1.359 119.133 120.500 -0.013 0.000 2.316 271 R HA 0.236 4.574 4.340 -0.002 0.000 0.201 271 R C 1.594 178.067 176.300 0.288 0.000 0.888 271 R CA 0.078 56.232 56.100 0.091 0.000 1.041 271 R CB 0.348 30.708 30.300 0.101 0.000 1.115 271 R HN 0.368 nan 8.270 nan 0.000 0.559 272 H N -0.702 118.395 119.070 0.045 0.000 2.885 272 H HA 0.253 4.808 4.556 -0.002 0.000 0.260 272 H C 0.928 176.285 175.328 0.049 0.000 0.985 272 H CA -0.178 55.923 56.048 0.088 0.000 1.210 272 H CB 1.133 30.909 29.762 0.023 0.000 1.466 272 H HN 0.279 nan 8.280 nan 0.000 0.493 273 G N 2.014 110.882 108.800 0.114 0.000 2.601 273 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.252 273 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.252 273 G C -0.353 174.557 174.900 0.016 0.000 1.294 273 G CA -0.151 44.969 45.100 0.034 0.000 0.912 273 G HN 0.423 nan 8.290 nan 0.000 0.574 274 N N 0.928 119.611 118.700 -0.029 0.000 2.439 274 N HA 0.468 5.207 4.740 -0.002 0.000 0.249 274 N C 1.123 176.749 175.510 0.194 0.000 1.003 274 N CA 0.475 53.523 53.050 -0.003 0.000 0.942 274 N CB 0.802 39.206 38.487 -0.138 0.000 1.115 274 N HN 0.982 nan 8.380 nan 0.000 0.505 275 T N 0.354 115.016 114.554 0.179 0.000 3.223 275 T HA 0.195 4.544 4.350 -0.002 0.000 0.259 275 T C 0.902 175.758 174.700 0.260 0.000 1.015 275 T CA 0.010 62.238 62.100 0.213 0.000 0.908 275 T CB -0.335 68.608 68.868 0.125 0.000 1.054 275 T HN 0.448 nan 8.240 nan 0.000 0.567 276 S N 1.625 117.564 115.700 0.399 0.000 4.054 276 S HA -0.376 4.093 4.470 -0.002 0.000 0.618 276 S C 1.894 176.692 174.600 0.331 0.000 2.026 276 S CA 1.542 59.986 58.200 0.407 0.000 4.205 276 S CB -1.674 61.676 63.200 0.249 0.000 0.233 276 S HN 1.457 nan 8.310 nan 0.000 0.612 277 A N 0.848 123.797 122.820 0.215 0.000 2.125 277 A HA 0.305 4.624 4.320 -0.002 0.000 0.219 277 A C 2.398 180.096 177.584 0.189 0.000 1.156 277 A CA 2.390 54.557 52.037 0.217 0.000 0.671 277 A CB -1.141 17.969 19.000 0.183 0.000 0.794 277 A HN 1.611 nan 8.150 nan 0.000 0.459 278 A N -1.138 121.766 122.820 0.140 0.000 2.067 278 A HA 0.093 4.412 4.320 -0.002 0.000 0.217 278 A C 2.268 179.863 177.584 0.018 0.000 1.156 278 A CA 1.451 53.520 52.037 0.053 0.000 0.683 278 A CB -0.678 18.352 19.000 0.050 0.000 0.808 278 A HN 0.482 nan 8.150 nan 0.000 0.455 279 S N -0.205 115.552 115.700 0.096 0.000 2.369 279 S HA -0.188 4.281 4.470 -0.002 0.000 0.225 279 S C 1.947 176.536 174.600 -0.018 0.000 1.043 279 S CA 2.093 60.315 58.200 0.037 0.000 1.074 279 S CB -0.510 62.652 63.200 -0.064 0.000 0.962 279 S HN 0.335 nan 8.310 nan 0.000 0.433 280 V N 3.922 123.846 119.914 0.016 0.000 2.261 280 V HA -0.100 4.019 4.120 -0.002 0.000 0.246 280 V C -0.517 175.426 176.094 -0.251 0.000 1.047 280 V CA 2.148 64.422 62.300 -0.043 0.000 1.015 280 V CB -1.728 30.164 31.823 0.115 0.000 0.642 280 V HN 0.534 nan 8.190 nan 0.000 0.446 281 P HA -0.124 nan 4.420 nan 0.000 0.218 281 P C 1.775 178.910 177.300 -0.275 0.000 1.149 281 P CA 1.550 64.254 63.100 -0.660 0.000 0.817 281 P CB -0.224 30.813 31.700 -1.105 0.000 0.785 282 C N 0.096 119.294 119.300 -0.171 0.000 2.446 282 C HA 0.042 4.501 4.460 -0.002 0.000 0.277 282 C C 3.189 178.157 174.990 -0.037 0.000 1.275 282 C CA 1.203 60.186 59.018 -0.058 0.000 1.727 282 C CB -1.704 26.053 27.740 0.028 0.000 2.010 282 C HN 0.252 nan 8.230 nan 0.000 0.486 283 A N 0.258 123.038 122.820 -0.067 0.000 1.902 283 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 283 A C 2.042 179.543 177.584 -0.138 0.000 1.181 283 A CA 1.757 53.729 52.037 -0.108 0.000 0.623 283 A CB -0.683 18.254 19.000 -0.105 0.000 0.818 283 A HN 0.508 nan 8.150 nan 0.000 0.443 284 L N 0.405 121.547 121.223 -0.134 0.000 2.017 284 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 284 L C 1.968 178.735 176.870 -0.171 0.000 1.073 284 L CA 2.893 57.643 54.840 -0.151 0.000 0.745 284 L CB -0.734 41.280 42.059 -0.075 0.000 0.894 284 L HN 0.498 nan 8.230 nan 0.000 0.432 285 D N -0.893 119.430 120.400 -0.128 0.000 2.123 285 D HA -0.269 4.370 4.640 -0.002 0.000 0.196 285 D C 2.113 178.339 176.300 -0.124 0.000 0.992 285 D CA 1.537 55.472 54.000 -0.109 0.000 0.833 285 D CB -0.062 40.690 40.800 -0.080 0.000 0.954 285 D HN 0.577 nan 8.370 nan 0.000 0.455 286 E N -0.701 119.426 120.200 -0.121 0.000 2.047 286 E HA -0.165 4.183 4.350 -0.002 0.000 0.191 286 E C 1.988 178.477 176.600 -0.186 0.000 0.987 286 E CA 0.975 57.301 56.400 -0.123 0.000 0.799 286 E CB -0.186 29.453 29.700 -0.102 0.000 0.752 286 E HN 0.350 nan 8.360 nan 0.000 0.449 287 A N 0.289 122.952 122.820 -0.261 0.000 2.015 287 A HA -0.079 4.240 4.320 -0.002 0.000 0.219 287 A C 2.277 179.622 177.584 -0.399 0.000 1.163 287 A CA 0.900 52.702 52.037 -0.392 0.000 0.646 287 A CB -0.247 18.413 19.000 -0.566 0.000 0.806 287 A HN 0.201 nan 8.150 nan 0.000 0.448 288 V N -0.225 119.487 119.914 -0.336 0.000 2.283 288 V HA -0.199 3.920 4.120 -0.002 0.000 0.243 288 V C 2.557 178.533 176.094 -0.197 0.000 1.039 288 V CA 2.045 64.160 62.300 -0.308 0.000 1.016 288 V CB -0.705 30.965 31.823 -0.255 0.000 0.650 288 V HN 0.518 nan 8.190 nan 0.000 0.449 289 R N 0.969 121.378 120.500 -0.151 0.000 2.120 289 R HA -0.154 4.185 4.340 -0.002 0.000 0.234 289 R C 1.522 177.763 176.300 -0.098 0.000 1.123 289 R CA 1.604 57.642 56.100 -0.104 0.000 0.975 289 R CB -0.319 29.932 30.300 -0.083 0.000 0.866 289 R HN 0.770 nan 8.270 nan 0.000 0.446 290 D N -1.459 118.868 120.400 -0.122 0.000 2.358 290 D HA 0.085 4.724 4.640 -0.002 0.000 0.224 290 D C 0.935 177.178 176.300 -0.096 0.000 1.123 290 D CA 0.496 54.437 54.000 -0.098 0.000 0.833 290 D CB 0.441 41.186 40.800 -0.091 0.000 0.946 290 D HN 0.208 nan 8.370 nan 0.000 0.505 291 G N 0.722 109.452 108.800 -0.116 0.000 2.179 291 G HA2 -0.415 3.544 3.960 -0.002 0.000 0.260 291 G HA3 -0.415 3.544 3.960 -0.002 0.000 0.260 291 G C 1.268 176.109 174.900 -0.098 0.000 0.977 291 G CA 0.371 45.416 45.100 -0.091 0.000 0.641 291 G HN 0.422 nan 8.290 nan 0.000 0.533 292 R N -0.318 120.064 120.500 -0.196 0.000 2.066 292 R HA 0.146 4.485 4.340 -0.002 0.000 0.232 292 R C 1.302 177.419 176.300 -0.305 0.000 1.131 292 R CA 1.139 57.095 56.100 -0.241 0.000 0.955 292 R CB -0.094 29.845 30.300 -0.602 0.000 0.851 292 R HN 0.495 nan 8.270 nan 0.000 0.432 293 I N 2.690 122.928 120.570 -0.552 0.000 2.347 293 I HA 0.032 4.201 4.170 -0.002 0.000 0.294 293 I C -0.137 175.869 176.117 -0.185 0.000 1.090 293 I CA 0.170 61.173 61.300 -0.494 0.000 1.314 293 I CB 0.692 38.233 38.000 -0.765 0.000 1.423 293 I HN 0.060 nan 8.210 nan 0.000 0.503 294 K N 7.088 127.505 120.400 0.030 0.000 2.168 294 K HA 0.512 4.831 4.320 -0.002 0.000 0.239 294 K C -2.490 174.178 176.600 0.113 0.000 0.999 294 K CA -1.858 54.468 56.287 0.065 0.000 0.900 294 K CB 0.397 32.958 32.500 0.101 0.000 1.111 294 K HN 0.168 nan 8.250 nan 0.000 0.452 295 P HA -0.047 nan 4.420 nan 0.000 0.265 295 P C 0.453 177.824 177.300 0.118 0.000 1.193 295 P CA 0.938 64.110 63.100 0.119 0.000 0.765 295 P CB 0.412 32.160 31.700 0.081 0.000 0.823 296 G N 1.412 110.288 108.800 0.127 0.000 2.205 296 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.261 296 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.261 296 G C 0.135 175.109 174.900 0.123 0.000 0.980 296 G CA -0.291 44.868 45.100 0.098 0.000 0.632 296 G HN 0.578 nan 8.290 nan 0.000 0.533 297 Q N -0.303 119.608 119.800 0.185 0.000 2.299 297 Q HA 0.605 4.944 4.340 -0.002 0.000 0.246 297 Q C 0.264 176.416 176.000 0.254 0.000 0.935 297 Q CA -0.238 55.695 55.803 0.217 0.000 0.887 297 Q CB 1.313 30.226 28.738 0.292 0.000 1.223 297 Q HN 0.387 nan 8.270 nan 0.000 0.439 298 L N 2.500 123.846 121.223 0.206 0.000 2.276 298 L HA 0.391 4.729 4.340 -0.002 0.000 0.286 298 L C -0.792 176.236 176.870 0.263 0.000 1.061 298 L CA -0.656 54.300 54.840 0.194 0.000 0.807 298 L CB 1.211 43.341 42.059 0.118 0.000 1.177 298 L HN 0.317 nan 8.230 nan 0.000 0.429 299 V N 4.910 125.011 119.914 0.311 0.000 2.540 299 V HA 0.381 4.500 4.120 -0.002 0.000 0.302 299 V C -0.515 175.740 176.094 0.268 0.000 1.035 299 V CA -0.627 61.881 62.300 0.347 0.000 0.873 299 V CB 2.269 34.367 31.823 0.458 0.000 0.992 299 V HN 0.421 nan 8.190 nan 0.000 0.428 300 L N 6.489 127.850 121.223 0.230 0.000 2.298 300 L HA 0.641 4.980 4.340 -0.002 0.000 0.284 300 L C -0.712 176.277 176.870 0.199 0.000 1.013 300 L CA 0.122 55.078 54.840 0.193 0.000 0.824 300 L CB 1.087 43.237 42.059 0.151 0.000 1.221 300 L HN 0.536 nan 8.230 nan 0.000 0.418 301 L N 5.159 126.509 121.223 0.211 0.000 2.322 301 L HA 0.724 5.063 4.340 -0.002 0.000 0.279 301 L C -0.384 176.618 176.870 0.220 0.000 1.036 301 L CA -0.613 54.359 54.840 0.220 0.000 0.807 301 L CB 1.667 43.885 42.059 0.263 0.000 1.226 301 L HN 0.716 nan 8.230 nan 0.000 0.433 302 E N 2.003 122.337 120.200 0.223 0.000 2.412 302 E HA 0.888 5.237 4.350 -0.002 0.000 0.279 302 E C -1.693 175.070 176.600 0.270 0.000 0.984 302 E CA -1.091 55.453 56.400 0.240 0.000 0.788 302 E CB 2.373 32.196 29.700 0.204 0.000 1.277 302 E HN 0.658 nan 8.360 nan 0.000 0.455 303 A N 1.222 124.222 122.820 0.301 0.000 2.608 303 A HA 0.757 5.076 4.320 -0.002 0.000 0.292 303 A C -2.139 175.642 177.584 0.328 0.000 1.066 303 A CA -0.771 51.446 52.037 0.300 0.000 0.676 303 A CB 1.485 20.643 19.000 0.264 0.000 1.277 303 A HN 0.640 nan 8.150 nan 0.000 0.413 304 F N 0.380 120.335 119.950 0.009 0.000 2.574 304 F HA 0.696 5.222 4.527 -0.002 0.000 0.313 304 F C 0.165 175.878 175.800 -0.145 0.000 1.130 304 F CA 0.586 58.582 58.000 -0.005 0.000 0.936 304 F CB 2.016 40.934 39.000 -0.136 0.000 1.219 304 F HN 1.132 nan 8.300 nan 0.000 0.445 305 G N 2.311 110.839 108.800 -0.453 0.000 2.727 305 G HA2 0.491 4.450 3.960 -0.002 0.000 0.289 305 G HA3 0.491 4.450 3.960 -0.002 0.000 0.289 305 G C -0.649 174.096 174.900 -0.260 0.000 1.418 305 G CA -0.498 44.435 45.100 -0.278 0.000 0.818 305 G HN 0.967 nan 8.290 nan 0.000 0.486 306 G N -1.708 107.088 108.800 -0.007 0.000 2.474 306 G HA2 0.503 4.462 3.960 -0.002 0.000 0.233 306 G HA3 0.503 4.462 3.960 -0.002 0.000 0.233 306 G C 0.991 175.981 174.900 0.149 0.000 1.278 306 G CA 1.015 46.221 45.100 0.176 0.000 0.861 306 G HN 1.954 nan 8.290 nan 0.000 0.567 307 G N 0.859 109.819 108.800 0.267 0.000 4.386 307 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.185 307 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.185 307 G C 0.118 175.127 174.900 0.181 0.000 1.725 307 G CA -0.532 44.663 45.100 0.157 0.000 0.941 307 G HN 0.513 nan 8.290 nan 0.000 0.315 308 F N 3.124 123.178 119.950 0.173 0.000 2.450 308 F HA 0.609 5.135 4.527 -0.001 0.000 0.339 308 F C 1.178 177.022 175.800 0.074 0.000 1.146 308 F CA 0.021 58.041 58.000 0.034 0.000 1.267 308 F CB 1.192 40.204 39.000 0.020 0.000 1.178 308 F HN 0.367 nan 8.300 nan 0.000 0.585 309 T N -0.729 113.886 114.554 0.102 0.000 2.903 309 T HA 0.759 5.108 4.350 -0.002 0.000 0.299 309 T C -1.376 173.449 174.700 0.209 0.000 1.093 309 T CA -0.910 61.234 62.100 0.074 0.000 1.002 309 T CB 2.078 70.850 68.868 -0.159 0.000 1.127 309 T HN 0.731 nan 8.240 nan 0.000 0.488 310 W N -0.384 120.995 121.300 0.132 0.000 3.153 310 W HA 0.787 5.446 4.660 -0.002 0.000 0.316 310 W C -0.779 175.921 176.519 0.302 0.000 1.255 310 W CA -0.947 56.515 57.345 0.194 0.000 1.192 310 W CB 0.802 30.438 29.460 0.293 0.000 1.400 310 W HN 1.116 nan 8.180 nan 0.000 0.568 311 G N 0.613 109.674 108.800 0.433 0.000 2.559 311 G HA2 0.697 4.656 3.960 -0.002 0.000 0.291 311 G HA3 0.697 4.656 3.960 -0.002 0.000 0.291 311 G C -1.382 173.681 174.900 0.270 0.000 1.424 311 G CA -0.345 44.899 45.100 0.239 0.000 0.786 311 G HN 1.417 nan 8.290 nan 0.000 0.485 312 S N -1.643 114.186 115.700 0.215 0.000 2.638 312 S HA 0.943 5.412 4.470 -0.002 0.000 0.274 312 S C -0.737 173.977 174.600 0.191 0.000 1.157 312 S CA -0.103 58.236 58.200 0.232 0.000 0.826 312 S CB 1.856 65.214 63.200 0.263 0.000 1.139 312 S HN 2.447 nan 8.310 nan 0.000 0.474 313 A N 0.734 123.670 122.820 0.194 0.000 2.437 313 A HA 0.714 5.032 4.320 -0.002 0.000 0.293 313 A C -1.612 176.074 177.584 0.171 0.000 1.038 313 A CA -0.544 51.584 52.037 0.152 0.000 0.708 313 A CB 1.377 20.454 19.000 0.129 0.000 1.251 313 A HN 1.183 nan 8.150 nan 0.000 0.409 314 L N 3.556 124.871 121.223 0.154 0.000 2.280 314 L HA 0.730 5.069 4.340 -0.002 0.000 0.287 314 L C -1.068 175.857 176.870 0.090 0.000 1.023 314 L CA -0.204 54.720 54.840 0.140 0.000 0.819 314 L CB 1.345 43.491 42.059 0.144 0.000 1.212 314 L HN 0.453 nan 8.230 nan 0.000 0.420 315 V N 5.297 125.266 119.914 0.093 0.000 2.588 315 V HA 0.552 4.671 4.120 -0.002 0.000 0.304 315 V C -0.220 175.859 176.094 -0.024 0.000 1.042 315 V CA -0.809 61.476 62.300 -0.025 0.000 0.877 315 V CB 1.820 33.577 31.823 -0.110 0.000 0.996 315 V HN 0.727 nan 8.190 nan 0.000 0.425 316 R N 3.131 123.564 120.500 -0.112 0.000 2.229 316 R HA 0.588 4.927 4.340 -0.002 0.000 0.332 316 R C -1.148 175.060 176.300 -0.153 0.000 0.989 316 R CA -0.299 55.780 56.100 -0.035 0.000 0.842 316 R CB 0.590 30.873 30.300 -0.029 0.000 1.119 316 R HN 0.540 nan 8.270 nan 0.000 0.456 317 F N 0.000 119.980 119.950 0.050 0.000 2.286 317 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 317 F CA 0.000 58.024 58.000 0.041 0.000 1.383 317 F CB 0.000 39.024 39.000 0.040 0.000 1.145 317 F HN 0.000 nan 8.300 nan 0.000 0.574