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 2i7g_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXELGLYTFA DVNPNPADGR GPEGARRLRE LLEEIELADQ VGLDVFGLGE DATA SEQUENCE HHRPDYVVSS PSTVLAAAAV KTKNIRLTSA VSVLSSDDPV RVFQQFSTVD DATA SEQUENCE LLSNGRAEIX AGRGSFIESY PLFGYDLEDY DVLFAEKLDL LLALREQEVV DATA SEQUENCE TWSGTKHPAI NGRGVYPRPL QERLPVWIAV GGTPQSVARA GAXGLPVALA DATA SEQUENCE IIGGEYRRFA PLFDLYHEAA RRAGQEKTKL RTSINVHGFI ADTTDKAADQ DATA SEQUENCE FYGPQAEVXN RIGRERGWGP TNRAHFDAAR GPEGNLFLGE PELVAEKIIK DATA SEQUENCE AHGVFKNDRF LLQXAIGLXP HDQIXRGIEL YGTKVAPLVR KELT 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.908 174.900 0.014 0.000 0.946 0 G CA 0.000 45.102 45.100 0.003 0.000 0.502 3 L N 2.087 123.321 121.223 0.018 0.000 2.333 3 L HA 0.866 5.205 4.340 -0.000 0.000 0.280 3 L C 0.441 177.303 176.870 -0.014 0.000 1.004 3 L CA -0.431 54.444 54.840 0.058 0.000 0.820 3 L CB 1.808 43.833 42.059 -0.057 0.000 1.247 3 L HN 0.657 nan 8.230 nan 0.000 0.416 4 G N 2.842 111.697 108.800 0.091 0.000 2.782 4 G HA2 0.781 4.741 3.960 -0.000 0.000 0.304 4 G HA3 0.781 4.741 3.960 -0.000 0.000 0.304 4 G C -1.753 173.220 174.900 0.122 0.000 1.315 4 G CA -0.600 44.517 45.100 0.028 0.000 0.791 4 G HN 0.325 nan 8.290 nan 0.000 0.519 5 L N -0.109 121.054 121.223 -0.099 0.000 2.371 5 L HA 0.725 5.065 4.340 -0.000 0.000 0.262 5 L C -1.054 175.545 176.870 -0.452 0.000 1.006 5 L CA -1.128 53.538 54.840 -0.290 0.000 0.818 5 L CB 2.521 44.245 42.059 -0.558 0.000 1.354 5 L HN 0.831 nan 8.230 nan 0.000 0.415 6 Y N -0.709 119.261 120.300 -0.550 0.000 2.597 6 Y HA 0.847 5.396 4.550 -0.000 0.000 0.340 6 Y C -0.795 174.907 175.900 -0.330 0.000 1.097 6 Y CA -0.821 57.016 58.100 -0.438 0.000 1.037 6 Y CB 2.336 40.654 38.460 -0.237 0.000 1.305 6 Y HN 0.483 nan 8.280 nan 0.000 0.463 7 T N 0.950 115.404 114.554 -0.167 0.000 2.840 7 T HA 0.432 4.782 4.350 -0.000 0.000 0.317 7 T C -1.186 173.600 174.700 0.142 0.000 1.401 7 T CA -0.530 61.433 62.100 -0.230 0.000 1.028 7 T CB 0.863 69.719 68.868 -0.019 0.000 1.317 7 T HN 0.566 nan 8.240 nan 0.000 0.495 8 F N 1.975 121.927 119.950 0.004 0.000 2.727 8 F HA 0.569 5.096 4.527 -0.000 0.000 0.302 8 F C 1.784 177.644 175.800 0.099 0.000 1.097 8 F CA -0.166 57.825 58.000 -0.015 0.000 1.330 8 F CB -0.887 37.880 39.000 -0.389 0.000 1.084 8 F HN 0.928 nan 8.300 nan 0.000 0.578 9 A N 0.926 123.913 122.820 0.277 0.000 2.475 9 A HA -0.243 4.077 4.320 -0.000 0.000 0.295 9 A C -0.201 177.521 177.584 0.230 0.000 1.457 9 A CA 0.330 52.493 52.037 0.210 0.000 0.734 9 A CB -2.581 16.521 19.000 0.171 0.000 1.118 9 A HN 0.336 nan 8.150 nan 0.000 0.400 10 D N -0.622 119.903 120.400 0.208 0.000 2.472 10 D HA 0.406 5.046 4.640 -0.000 0.000 0.237 10 D C 0.749 177.021 176.300 -0.046 0.000 1.141 10 D CA 0.945 54.962 54.000 0.029 0.000 0.875 10 D CB 0.964 41.745 40.800 -0.033 0.000 1.192 10 D HN 1.380 nan 8.370 nan 0.000 0.450 11 V N -0.630 119.203 119.914 -0.135 0.000 3.102 11 V HA 0.502 4.622 4.120 -0.000 0.000 0.312 11 V C -0.151 175.861 176.094 -0.136 0.000 1.135 11 V CA -1.326 60.911 62.300 -0.104 0.000 1.022 11 V CB 2.028 33.807 31.823 -0.072 0.000 1.056 11 V HN 0.425 nan 8.190 nan 0.000 0.436 12 N N 3.432 122.072 118.700 -0.100 0.000 2.440 12 N HA 0.211 4.951 4.740 -0.000 0.000 0.265 12 N C -1.395 174.057 175.510 -0.097 0.000 1.239 12 N CA -1.360 51.633 53.050 -0.096 0.000 0.909 12 N CB 1.424 39.869 38.487 -0.071 0.000 1.066 12 N HN 0.630 nan 8.380 nan 0.000 0.474 13 P HA -0.061 nan 4.420 nan 0.000 0.226 13 P C -0.350 176.911 177.300 -0.064 0.000 1.153 13 P CA 0.925 63.968 63.100 -0.095 0.000 0.777 13 P CB 0.365 32.004 31.700 -0.101 0.000 0.794 14 N N 0.291 118.956 118.700 -0.059 0.000 2.762 14 N HA 0.239 4.979 4.740 -0.000 0.000 0.252 14 N C -2.728 172.757 175.510 -0.042 0.000 1.269 14 N CA -2.009 51.015 53.050 -0.045 0.000 0.799 14 N CB 0.806 39.269 38.487 -0.039 0.000 1.173 14 N HN -0.075 nan 8.380 nan 0.000 0.516 15 P HA 0.156 nan 4.420 nan 0.000 0.275 15 P C 0.331 177.613 177.300 -0.030 0.000 1.228 15 P CA -0.255 62.823 63.100 -0.036 0.000 0.786 15 P CB 1.515 33.193 31.700 -0.036 0.000 0.927 16 A N 2.822 125.626 122.820 -0.027 0.000 1.969 16 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 16 A C 1.282 178.854 177.584 -0.020 0.000 1.169 16 A CA 1.850 53.873 52.037 -0.023 0.000 0.635 16 A CB -0.863 18.124 19.000 -0.021 0.000 0.810 16 A HN 0.654 nan 8.150 nan 0.000 0.445 17 D N -2.023 118.365 120.400 -0.021 0.000 2.424 17 D HA 0.398 5.038 4.640 -0.000 0.000 0.220 17 D C 0.666 176.955 176.300 -0.019 0.000 1.150 17 D CA 0.526 54.515 54.000 -0.018 0.000 0.831 17 D CB -0.505 40.285 40.800 -0.018 0.000 0.981 17 D HN 0.937 nan 8.370 nan 0.000 0.500 18 G N 0.760 109.548 108.800 -0.020 0.000 2.663 18 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.686 18 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.686 18 G C 0.425 175.312 174.900 -0.022 0.000 1.246 18 G CA -0.501 44.587 45.100 -0.020 0.000 0.795 18 G HN 0.127 nan 8.290 nan 0.000 0.627 19 R N 0.711 121.199 120.500 -0.021 0.000 2.115 19 R HA -0.017 4.323 4.340 -0.000 0.000 0.226 19 R C 2.874 179.162 176.300 -0.019 0.000 1.100 19 R CA 1.559 57.646 56.100 -0.022 0.000 0.980 19 R CB -0.357 29.931 30.300 -0.019 0.000 0.875 19 R HN 0.768 nan 8.270 nan 0.000 0.445 20 G N 2.414 111.205 108.800 -0.016 0.000 2.484 20 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.215 20 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.215 20 G C -0.900 173.989 174.900 -0.018 0.000 1.219 20 G CA 0.441 45.532 45.100 -0.015 0.000 0.791 20 G HN 0.244 nan 8.290 nan 0.000 0.550 21 P HA -0.065 nan 4.420 nan 0.000 0.216 21 P C 1.549 178.833 177.300 -0.027 0.000 1.150 21 P CA 1.562 64.649 63.100 -0.022 0.000 0.837 21 P CB 0.077 31.764 31.700 -0.020 0.000 0.786 22 E N -0.111 120.073 120.200 -0.028 0.000 2.051 22 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 22 E C 2.204 178.784 176.600 -0.032 0.000 0.991 22 E CA 1.927 58.307 56.400 -0.033 0.000 0.799 22 E CB -1.371 28.308 29.700 -0.035 0.000 0.748 22 E HN 0.118 nan 8.360 nan 0.000 0.449 23 G N 0.225 109.009 108.800 -0.026 0.000 2.440 23 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 23 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 23 G C 1.710 176.596 174.900 -0.024 0.000 1.154 23 G CA 1.165 46.253 45.100 -0.020 0.000 0.767 23 G HN 0.462 nan 8.290 nan 0.000 0.552 24 A N 0.646 123.450 122.820 -0.026 0.000 1.877 24 A HA 0.019 4.339 4.320 -0.000 0.000 0.216 24 A C 2.425 179.984 177.584 -0.042 0.000 1.186 24 A CA 1.584 53.603 52.037 -0.030 0.000 0.620 24 A CB -0.420 18.564 19.000 -0.026 0.000 0.822 24 A HN 0.328 nan 8.150 nan 0.000 0.443 25 R N -1.163 119.310 120.500 -0.046 0.000 2.083 25 R HA -0.179 4.161 4.340 -0.000 0.000 0.237 25 R C 2.486 178.735 176.300 -0.084 0.000 1.137 25 R CA 1.806 57.867 56.100 -0.064 0.000 0.951 25 R CB -0.278 29.988 30.300 -0.057 0.000 0.851 25 R HN 0.437 nan 8.270 nan 0.000 0.434 26 R N 1.123 121.586 120.500 -0.062 0.000 2.081 26 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 26 R C 2.092 178.361 176.300 -0.052 0.000 1.131 26 R CA 1.369 57.435 56.100 -0.056 0.000 0.960 26 R CB -0.574 29.711 30.300 -0.024 0.000 0.856 26 R HN 0.205 nan 8.270 nan 0.000 0.436 27 L N -0.036 121.162 121.223 -0.041 0.000 2.093 27 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 27 L C 2.727 179.562 176.870 -0.058 0.000 1.085 27 L CA 1.467 56.285 54.840 -0.037 0.000 0.755 27 L CB -0.494 41.548 42.059 -0.028 0.000 0.904 27 L HN 0.270 nan 8.230 nan 0.000 0.435 28 R N 0.766 121.224 120.500 -0.071 0.000 2.081 28 R HA -0.200 4.140 4.340 -0.000 0.000 0.235 28 R C 2.007 178.237 176.300 -0.117 0.000 1.131 28 R CA 1.738 57.789 56.100 -0.081 0.000 0.960 28 R CB -0.078 30.177 30.300 -0.076 0.000 0.856 28 R HN 0.417 nan 8.270 nan 0.000 0.436 29 E N 0.390 120.467 120.200 -0.204 0.000 2.072 29 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 29 E C 1.979 178.531 176.600 -0.080 0.000 0.985 29 E CA 1.148 57.318 56.400 -0.383 0.000 0.801 29 E CB -0.133 29.216 29.700 -0.586 0.000 0.750 29 E HN 0.200 nan 8.360 nan 0.000 0.452 30 L N 0.988 122.184 121.223 -0.045 0.000 2.046 30 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 30 L C 2.000 178.824 176.870 -0.078 0.000 1.077 30 L CA 1.575 56.413 54.840 -0.004 0.000 0.747 30 L CB -0.262 41.798 42.059 0.001 0.000 0.896 30 L HN 0.123 nan 8.230 nan 0.000 0.432 31 L N -0.891 120.283 121.223 -0.083 0.000 2.201 31 L HA -0.178 4.161 4.340 -0.000 0.000 0.212 31 L C 2.445 179.275 176.870 -0.067 0.000 1.105 31 L CA 1.136 55.913 54.840 -0.104 0.000 0.775 31 L CB -0.594 41.418 42.059 -0.077 0.000 0.913 31 L HN 0.381 nan 8.230 nan 0.000 0.440 32 E N 0.171 120.371 120.200 0.000 0.000 2.106 32 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 32 E C 2.028 178.680 176.600 0.087 0.000 0.984 32 E CA 1.051 57.495 56.400 0.074 0.000 0.806 32 E CB 0.018 29.832 29.700 0.190 0.000 0.750 32 E HN 0.529 nan 8.360 nan 0.000 0.458 33 E N 0.636 120.906 120.200 0.117 0.000 2.051 33 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 33 E C 2.143 178.751 176.600 0.014 0.000 0.991 33 E CA 0.989 57.472 56.400 0.138 0.000 0.799 33 E CB -0.089 29.759 29.700 0.246 0.000 0.748 33 E HN 0.283 nan 8.360 nan 0.000 0.449 34 I N 1.086 121.477 120.570 -0.298 0.000 2.252 34 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 34 I C 2.295 178.323 176.117 -0.148 0.000 1.102 34 I CA 1.096 62.092 61.300 -0.506 0.000 1.385 34 I CB -0.300 37.253 38.000 -0.746 0.000 1.064 34 I HN 0.090 nan 8.210 nan 0.000 0.414 35 E N 0.712 120.855 120.200 -0.095 0.000 2.058 35 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 35 E C 2.146 178.747 176.600 0.002 0.000 0.997 35 E CA 1.326 57.705 56.400 -0.036 0.000 0.801 35 E CB -0.188 29.498 29.700 -0.023 0.000 0.746 35 E HN 0.281 nan 8.360 nan 0.000 0.450 36 L N 0.924 122.162 121.223 0.024 0.000 2.046 36 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 36 L C 2.194 179.099 176.870 0.059 0.000 1.077 36 L CA 2.012 56.877 54.840 0.042 0.000 0.747 36 L CB -0.637 41.453 42.059 0.052 0.000 0.896 36 L HN 0.030 nan 8.230 nan 0.000 0.432 37 A N -0.699 122.183 122.820 0.103 0.000 1.908 37 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 37 A C 2.097 179.726 177.584 0.075 0.000 1.181 37 A CA 1.958 54.078 52.037 0.137 0.000 0.627 37 A CB -1.089 18.102 19.000 0.319 0.000 0.818 37 A HN 0.591 nan 8.150 nan 0.000 0.445 38 D N -1.033 119.401 120.400 0.056 0.000 2.104 38 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 38 D C 2.109 178.417 176.300 0.014 0.000 0.994 38 D CA 1.558 55.575 54.000 0.029 0.000 0.830 38 D CB -0.110 40.697 40.800 0.012 0.000 0.959 38 D HN 0.385 nan 8.370 nan 0.000 0.452 39 Q N -0.345 119.463 119.800 0.013 0.000 2.167 39 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 39 Q C 2.143 178.144 176.000 0.002 0.000 0.970 39 Q CA 1.182 56.989 55.803 0.007 0.000 0.855 39 Q CB -0.056 28.686 28.738 0.008 0.000 0.911 39 Q HN 0.500 nan 8.270 nan 0.000 0.438 40 V N -3.575 116.341 119.914 0.003 0.000 3.577 40 V HA 0.437 4.557 4.120 -0.000 0.000 0.294 40 V C 1.023 177.099 176.094 -0.031 0.000 1.317 40 V CA 0.672 62.966 62.300 -0.011 0.000 1.169 40 V CB -0.239 31.580 31.823 -0.006 0.000 1.011 40 V HN 0.342 nan 8.190 nan 0.000 0.426 41 G N 0.503 109.288 108.800 -0.025 0.000 2.136 41 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.242 41 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.242 41 G C -0.083 174.781 174.900 -0.061 0.000 0.989 41 G CA 0.306 45.385 45.100 -0.035 0.000 0.682 41 G HN 0.584 nan 8.290 nan 0.000 0.522 42 L N 0.215 121.394 121.223 -0.072 0.000 2.467 42 L HA 0.278 4.617 4.340 -0.000 0.000 0.270 42 L C 1.262 178.108 176.870 -0.039 0.000 1.205 42 L CA -0.272 54.502 54.840 -0.110 0.000 0.828 42 L CB 0.415 42.391 42.059 -0.138 0.000 1.101 42 L HN 0.046 nan 8.230 nan 0.000 0.479 43 D N 0.693 121.064 120.400 -0.047 0.000 2.301 43 D HA 0.099 4.739 4.640 -0.000 0.000 0.206 43 D C -0.059 176.249 176.300 0.012 0.000 0.979 43 D CA 0.922 54.914 54.000 -0.013 0.000 0.874 43 D CB 0.843 41.632 40.800 -0.019 0.000 0.968 43 D HN 0.159 nan 8.370 nan 0.000 0.510 44 V N 0.493 120.417 119.914 0.016 0.000 2.932 44 V HA 0.386 4.505 4.120 -0.000 0.000 0.307 44 V C -1.390 174.758 176.094 0.091 0.000 1.147 44 V CA -1.001 61.316 62.300 0.028 0.000 0.951 44 V CB 2.977 34.760 31.823 -0.067 0.000 1.031 44 V HN -0.094 nan 8.190 nan 0.000 0.426 45 F N 1.707 121.663 119.950 0.010 0.000 2.539 45 F HA 0.803 5.330 4.527 -0.000 0.000 0.318 45 F C 0.430 176.263 175.800 0.054 0.000 1.135 45 F CA -0.237 57.790 58.000 0.046 0.000 0.915 45 F CB 1.938 40.968 39.000 0.050 0.000 1.176 45 F HN 0.654 nan 8.300 nan 0.000 0.440 46 G N 6.031 114.921 108.800 0.150 0.000 2.416 46 G HA2 0.671 4.630 3.960 -0.000 0.000 0.329 46 G HA3 0.671 4.630 3.960 -0.000 0.000 0.329 46 G C -1.841 173.270 174.900 0.352 0.000 1.173 46 G CA -0.704 44.522 45.100 0.211 0.000 0.929 46 G HN 0.628 nan 8.290 nan 0.000 0.475 47 L N 1.469 122.892 121.223 0.334 0.000 2.381 47 L HA 0.593 4.933 4.340 -0.000 0.000 0.274 47 L C 0.689 177.737 176.870 0.297 0.000 0.988 47 L CA -0.946 54.099 54.840 0.342 0.000 0.824 47 L CB 2.296 44.516 42.059 0.269 0.000 1.263 47 L HN 0.674 nan 8.230 nan 0.000 0.410 48 G N 1.078 110.109 108.800 0.384 0.000 2.425 48 G HA2 0.366 4.326 3.960 -0.000 0.000 0.302 48 G HA3 0.366 4.326 3.960 -0.000 0.000 0.302 48 G C -0.919 173.939 174.900 -0.071 0.000 1.159 48 G CA -0.293 44.912 45.100 0.176 0.000 0.865 48 G HN 0.644 nan 8.290 nan 0.000 0.515 49 E N 0.380 120.398 120.200 -0.304 0.000 2.200 49 E HA 0.422 4.772 4.350 -0.000 0.000 0.283 49 E C -0.835 175.240 176.600 -0.876 0.000 1.015 49 E CA -0.463 55.714 56.400 -0.372 0.000 0.819 49 E CB 0.522 30.108 29.700 -0.190 0.000 1.081 49 E HN 0.605 nan 8.360 nan 0.000 0.397 50 H N 1.774 120.545 119.070 -0.498 0.000 2.946 50 H HA 0.363 4.919 4.556 -0.000 0.000 0.365 50 H C -1.175 173.804 175.328 -0.582 0.000 1.197 50 H CA -0.735 54.988 56.048 -0.541 0.000 1.131 50 H CB 1.607 30.903 29.762 -0.777 0.000 1.849 50 H HN 0.513 nan 8.280 nan 0.000 0.555 51 H N 0.282 119.385 119.070 0.055 0.000 2.616 51 H HA 0.450 5.005 4.556 -0.000 0.000 0.229 51 H C -0.607 174.767 175.328 0.077 0.000 1.418 51 H CA -0.317 55.772 56.048 0.068 0.000 1.248 51 H CB 0.402 30.201 29.762 0.062 0.000 1.822 51 H HN 0.239 nan 8.280 nan 0.000 0.522 52 R N 0.170 120.753 120.500 0.138 0.000 2.739 52 R HA 0.225 4.565 4.340 -0.000 0.000 0.271 52 R C -2.051 174.278 176.300 0.049 0.000 1.010 52 R CA -1.814 54.354 56.100 0.113 0.000 0.897 52 R CB 1.621 32.010 30.300 0.150 0.000 1.236 52 R HN 0.056 nan 8.270 nan 0.000 0.466 53 P HA -0.116 nan 4.420 nan 0.000 0.226 53 P C -0.092 177.148 177.300 -0.101 0.000 1.153 53 P CA 1.177 64.258 63.100 -0.033 0.000 0.777 53 P CB 0.168 31.849 31.700 -0.032 0.000 0.794 54 D N -2.241 118.038 120.400 -0.202 0.000 2.325 54 D HA -0.012 4.628 4.640 -0.000 0.000 0.225 54 D C -0.300 175.600 176.300 -0.667 0.000 1.096 54 D CA -0.326 53.427 54.000 -0.413 0.000 0.844 54 D CB -0.691 39.805 40.800 -0.507 0.000 0.925 54 D HN 0.147 nan 8.370 nan 0.000 0.513 55 Y N -0.966 119.282 120.300 -0.086 0.000 2.457 55 Y HA 0.316 4.866 4.550 -0.000 0.000 0.343 55 Y C 0.560 176.429 175.900 -0.052 0.000 0.994 55 Y CA -1.272 56.778 58.100 -0.084 0.000 1.031 55 Y CB 2.424 40.793 38.460 -0.153 0.000 1.246 55 Y HN -0.227 nan 8.280 nan 0.000 0.449 56 V N 2.452 122.449 119.914 0.138 0.000 3.506 56 V HA 0.134 4.254 4.120 -0.000 0.000 0.263 56 V C -0.189 175.938 176.094 0.054 0.000 1.203 56 V CA 0.547 62.887 62.300 0.066 0.000 1.133 56 V CB 0.116 31.961 31.823 0.037 0.000 0.802 56 V HN 0.505 nan 8.190 nan 0.000 0.459 57 V N 2.101 122.061 119.914 0.076 0.000 2.288 57 V HA 0.274 4.394 4.120 -0.000 0.000 0.266 57 V C 1.219 177.278 176.094 -0.058 0.000 1.048 57 V CA 0.684 63.003 62.300 0.031 0.000 0.842 57 V CB 0.618 32.486 31.823 0.075 0.000 1.064 57 V HN 0.569 nan 8.190 nan 0.000 0.472 58 S N 1.654 117.293 115.700 -0.102 0.000 2.535 58 S HA 0.064 4.534 4.470 -0.000 0.000 0.214 58 S C 0.834 175.374 174.600 -0.099 0.000 0.980 58 S CA 0.267 58.312 58.200 -0.258 0.000 0.907 58 S CB 0.215 63.272 63.200 -0.239 0.000 0.790 58 S HN 0.790 nan 8.310 nan 0.000 0.510 59 S N 0.736 116.416 115.700 -0.034 0.000 2.279 59 S HA 0.517 4.987 4.470 -0.000 0.000 0.176 59 S C -2.476 172.112 174.600 -0.020 0.000 1.554 59 S CA -1.108 57.087 58.200 -0.008 0.000 1.242 59 S CB 1.432 64.630 63.200 -0.003 0.000 1.163 59 S HN -0.004 nan 8.310 nan 0.000 0.449 60 P HA -0.170 nan 4.420 nan 0.000 0.215 60 P C 1.910 179.164 177.300 -0.077 0.000 1.153 60 P CA 1.753 64.879 63.100 0.044 0.000 0.853 60 P CB -0.105 31.699 31.700 0.173 0.000 0.788 61 S N -1.577 113.967 115.700 -0.260 0.000 2.382 61 S HA -0.151 4.318 4.470 -0.000 0.000 0.228 61 S C 1.899 176.301 174.600 -0.330 0.000 1.027 61 S CA 1.946 59.765 58.200 -0.635 0.000 0.991 61 S CB -2.008 60.564 63.200 -1.047 0.000 0.823 61 S HN 0.130 nan 8.310 nan 0.000 0.469 62 T N 2.406 116.844 114.554 -0.194 0.000 2.708 62 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 62 T C 1.928 176.568 174.700 -0.101 0.000 1.037 62 T CA 1.511 63.535 62.100 -0.126 0.000 1.146 62 T CB -0.631 68.192 68.868 -0.075 0.000 0.865 62 T HN 0.312 nan 8.240 nan 0.000 0.435 63 V N 1.560 121.427 119.914 -0.078 0.000 2.427 63 V HA -0.068 4.052 4.120 -0.000 0.000 0.248 63 V C 2.480 178.531 176.094 -0.071 0.000 1.051 63 V CA 1.289 63.554 62.300 -0.058 0.000 1.048 63 V CB -0.745 31.063 31.823 -0.024 0.000 0.666 63 V HN 0.434 nan 8.190 nan 0.000 0.456 64 L N 0.240 121.415 121.223 -0.081 0.000 2.131 64 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 64 L C 2.720 179.536 176.870 -0.091 0.000 1.092 64 L CA 1.324 56.121 54.840 -0.072 0.000 0.759 64 L CB -0.794 41.231 42.059 -0.056 0.000 0.903 64 L HN 0.370 nan 8.230 nan 0.000 0.435 65 A N 0.236 122.985 122.820 -0.119 0.000 1.902 65 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 65 A C 2.564 180.103 177.584 -0.074 0.000 1.181 65 A CA 1.771 53.748 52.037 -0.101 0.000 0.623 65 A CB -0.614 18.319 19.000 -0.110 0.000 0.818 65 A HN 0.400 nan 8.150 nan 0.000 0.443 66 A N -0.167 122.610 122.820 -0.072 0.000 1.902 66 A HA 0.178 4.498 4.320 -0.000 0.000 0.217 66 A C 2.511 180.056 177.584 -0.066 0.000 1.181 66 A CA 2.038 54.038 52.037 -0.062 0.000 0.623 66 A CB -1.029 17.936 19.000 -0.059 0.000 0.818 66 A HN 1.070 nan 8.150 nan 0.000 0.443 67 A N -0.037 122.736 122.820 -0.079 0.000 1.933 67 A HA 0.132 4.452 4.320 -0.000 0.000 0.218 67 A C 2.504 180.050 177.584 -0.064 0.000 1.175 67 A CA 2.127 54.109 52.037 -0.091 0.000 0.628 67 A CB -1.063 17.864 19.000 -0.121 0.000 0.814 67 A HN 1.109 nan 8.150 nan 0.000 0.444 68 A N -0.059 122.730 122.820 -0.052 0.000 1.892 68 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 68 A C 2.168 179.733 177.584 -0.032 0.000 1.188 68 A CA 2.408 54.424 52.037 -0.035 0.000 0.631 68 A CB -1.229 17.749 19.000 -0.038 0.000 0.822 68 A HN 1.250 nan 8.150 nan 0.000 0.447 69 V N -3.865 116.027 119.914 -0.036 0.000 3.623 69 V HA 0.195 4.315 4.120 -0.000 0.000 0.271 69 V C 1.206 177.283 176.094 -0.029 0.000 1.248 69 V CA 1.581 63.864 62.300 -0.030 0.000 1.156 69 V CB -0.441 31.364 31.823 -0.030 0.000 0.870 69 V HN 0.467 nan 8.190 nan 0.000 0.453 70 K N 1.282 121.661 120.400 -0.035 0.000 2.374 70 K HA 0.246 4.566 4.320 -0.000 0.000 0.202 70 K C 0.668 177.250 176.600 -0.030 0.000 1.040 70 K CA 0.675 56.942 56.287 -0.033 0.000 1.085 70 K CB 0.872 33.345 32.500 -0.044 0.000 0.873 70 K HN 0.734 nan 8.250 nan 0.000 0.539 71 T N -2.746 111.792 114.554 -0.027 0.000 2.907 71 T HA 0.410 4.759 4.350 -0.000 0.000 0.290 71 T C 0.393 175.087 174.700 -0.010 0.000 1.066 71 T CA -0.920 61.169 62.100 -0.020 0.000 1.012 71 T CB 2.352 71.206 68.868 -0.024 0.000 1.184 71 T HN -0.181 nan 8.240 nan 0.000 0.522 72 K N -0.104 120.294 120.400 -0.003 0.000 2.443 72 K HA 0.216 4.536 4.320 -0.000 0.000 0.200 72 K C 1.469 178.073 176.600 0.006 0.000 1.278 72 K CA 0.108 56.395 56.287 0.001 0.000 0.925 72 K CB 0.158 32.658 32.500 -0.000 0.000 1.225 72 K HN 0.526 nan 8.250 nan 0.000 0.514 73 N N 0.685 119.390 118.700 0.010 0.000 2.503 73 N HA 0.115 4.855 4.740 -0.000 0.000 0.210 73 N C 0.160 175.684 175.510 0.023 0.000 1.077 73 N CA -0.199 52.859 53.050 0.014 0.000 0.855 73 N CB 0.724 39.216 38.487 0.009 0.000 1.323 73 N HN -0.024 nan 8.380 nan 0.000 0.452 74 I N 2.110 122.698 120.570 0.029 0.000 2.648 74 I HA 0.058 4.228 4.170 -0.000 0.000 0.284 74 I C -0.016 176.135 176.117 0.057 0.000 1.153 74 I CA -0.427 60.903 61.300 0.049 0.000 1.426 74 I CB 0.467 38.513 38.000 0.077 0.000 1.381 74 I HN 0.169 nan 8.210 nan 0.000 0.571 75 R N 7.047 127.583 120.500 0.060 0.000 2.582 75 R HA 0.525 4.865 4.340 -0.000 0.000 0.271 75 R C -1.176 175.179 176.300 0.091 0.000 1.078 75 R CA -0.490 55.648 56.100 0.063 0.000 1.127 75 R CB 0.726 31.055 30.300 0.047 0.000 1.038 75 R HN 0.576 nan 8.270 nan 0.000 0.500 76 L N 1.345 122.625 121.223 0.096 0.000 2.372 76 L HA 0.358 4.698 4.340 -0.000 0.000 0.273 76 L C -0.213 176.753 176.870 0.161 0.000 0.989 76 L CA -0.425 54.494 54.840 0.131 0.000 0.841 76 L CB 2.097 44.213 42.059 0.096 0.000 1.225 76 L HN 0.611 nan 8.230 nan 0.000 0.414 77 T N 0.692 115.346 114.554 0.166 0.000 2.906 77 T HA 0.551 4.901 4.350 -0.000 0.000 0.295 77 T C -0.093 174.732 174.700 0.210 0.000 1.075 77 T CA -0.424 61.763 62.100 0.144 0.000 1.005 77 T CB 1.633 70.482 68.868 -0.030 0.000 1.136 77 T HN 0.603 nan 8.240 nan 0.000 0.498 78 S N 1.597 117.423 115.700 0.211 0.000 2.600 78 S HA 0.678 5.148 4.470 -0.000 0.000 0.265 78 S C 0.193 174.835 174.600 0.071 0.000 1.325 78 S CA -0.255 58.058 58.200 0.188 0.000 1.002 78 S CB 1.112 64.415 63.200 0.171 0.000 0.921 78 S HN 1.379 nan 8.310 nan 0.000 0.554 79 A N 0.574 123.459 122.820 0.109 0.000 3.411 79 A HA 0.526 4.846 4.320 -0.000 0.000 0.238 79 A C -0.295 177.410 177.584 0.203 0.000 1.140 79 A CA -0.261 51.826 52.037 0.083 0.000 0.980 79 A CB -0.286 18.742 19.000 0.048 0.000 1.371 79 A HN 1.737 nan 8.150 nan 0.000 0.700 80 V N -2.467 117.486 119.914 0.066 0.000 3.113 80 V HA 0.875 4.995 4.120 -0.000 0.000 0.316 80 V C 0.050 176.142 176.094 -0.004 0.000 1.125 80 V CA -0.830 61.480 62.300 0.017 0.000 1.026 80 V CB 1.786 33.621 31.823 0.019 0.000 1.080 80 V HN 0.367 nan 8.190 nan 0.000 0.444 81 S N 1.248 116.953 115.700 0.009 0.000 2.474 81 S HA 0.410 4.880 4.470 -0.000 0.000 0.276 81 S C 0.001 174.623 174.600 0.037 0.000 1.227 81 S CA -0.387 57.824 58.200 0.018 0.000 1.050 81 S CB 1.022 64.207 63.200 -0.025 0.000 0.939 81 S HN 0.742 nan 8.310 nan 0.000 0.490 82 V N 6.114 126.038 119.914 0.017 0.000 2.149 82 V HA 0.045 4.165 4.120 -0.000 0.000 0.245 82 V C 1.282 177.395 176.094 0.032 0.000 1.349 82 V CA -0.019 62.311 62.300 0.050 0.000 1.289 82 V CB -0.300 31.526 31.823 0.004 0.000 1.401 82 V HN 0.772 nan 8.190 nan 0.000 0.501 83 L N 4.428 125.713 121.223 0.103 0.000 2.083 83 L HA -0.123 4.216 4.340 -0.000 0.000 0.209 83 L C 2.687 179.513 176.870 -0.073 0.000 1.083 83 L CA 2.376 57.214 54.840 -0.003 0.000 0.752 83 L CB -0.370 41.669 42.059 -0.033 0.000 0.899 83 L HN 0.720 nan 8.230 nan 0.000 0.433 84 S N -1.296 114.424 115.700 0.034 0.000 2.402 84 S HA -0.187 4.283 4.470 -0.000 0.000 0.233 84 S C 1.654 176.020 174.600 -0.390 0.000 1.030 84 S CA 1.333 59.461 58.200 -0.120 0.000 1.003 84 S CB -1.027 62.140 63.200 -0.055 0.000 0.813 84 S HN 0.662 nan 8.310 nan 0.000 0.477 85 S N -0.351 115.124 115.700 -0.375 0.000 2.575 85 S HA 0.380 4.850 4.470 -0.000 0.000 0.237 85 S C -0.218 174.183 174.600 -0.332 0.000 0.975 85 S CA -0.629 57.255 58.200 -0.526 0.000 0.960 85 S CB 0.038 63.015 63.200 -0.371 0.000 0.822 85 S HN 0.435 nan 8.310 nan 0.000 0.472 86 D N 1.244 121.481 120.400 -0.271 0.000 2.553 86 D HA 0.390 5.030 4.640 -0.000 0.000 0.249 86 D C -1.630 174.616 176.300 -0.091 0.000 1.062 86 D CA -0.423 53.446 54.000 -0.218 0.000 1.085 86 D CB 2.102 42.792 40.800 -0.183 0.000 1.350 86 D HN 0.068 nan 8.370 nan 0.000 0.575 87 D N 0.182 120.555 120.400 -0.044 0.000 2.373 87 D HA 0.292 4.932 4.640 -0.000 0.000 0.227 87 D C -1.884 174.405 176.300 -0.019 0.000 1.091 87 D CA -2.102 51.923 54.000 0.041 0.000 0.840 87 D CB 1.899 42.746 40.800 0.078 0.000 1.060 87 D HN -0.065 nan 8.370 nan 0.000 0.502 88 P HA -0.148 nan 4.420 nan 0.000 0.218 88 P C 1.553 178.800 177.300 -0.089 0.000 1.148 88 P CA 0.496 63.490 63.100 -0.177 0.000 0.822 88 P CB 0.393 31.857 31.700 -0.394 0.000 0.784 89 V N 0.189 120.056 119.914 -0.078 0.000 2.295 89 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 89 V C 2.578 178.727 176.094 0.091 0.000 1.049 89 V CA 1.800 64.103 62.300 0.006 0.000 1.024 89 V CB -0.873 30.963 31.823 0.023 0.000 0.648 89 V HN 0.067 nan 8.190 nan 0.000 0.447 90 R N -0.128 120.413 120.500 0.068 0.000 2.081 90 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 90 R C 2.252 178.609 176.300 0.094 0.000 1.131 90 R CA 1.252 57.392 56.100 0.066 0.000 0.960 90 R CB -1.160 29.163 30.300 0.038 0.000 0.856 90 R HN 0.460 nan 8.270 nan 0.000 0.436 91 V N 1.087 121.069 119.914 0.114 0.000 2.295 91 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 91 V C 2.143 178.419 176.094 0.303 0.000 1.049 91 V CA 1.770 64.199 62.300 0.215 0.000 1.024 91 V CB -0.661 31.242 31.823 0.134 0.000 0.648 91 V HN 0.105 nan 8.190 nan 0.000 0.447 92 F N 0.875 120.860 119.950 0.059 0.000 2.095 92 F HA -0.231 4.295 4.527 -0.000 0.000 0.298 92 F C 2.570 178.414 175.800 0.073 0.000 1.104 92 F CA 2.040 60.068 58.000 0.047 0.000 1.232 92 F CB -0.421 38.553 39.000 -0.043 0.000 0.987 92 F HN 0.163 nan 8.300 nan 0.000 0.475 93 Q N -0.306 119.540 119.800 0.077 0.000 2.096 93 Q HA -0.280 4.059 4.340 -0.000 0.000 0.204 93 Q C 2.208 178.156 176.000 -0.086 0.000 0.982 93 Q CA 2.147 57.933 55.803 -0.027 0.000 0.850 93 Q CB -0.361 28.408 28.738 0.052 0.000 0.901 93 Q HN 0.585 nan 8.270 nan 0.000 0.422 94 Q N -0.284 119.488 119.800 -0.048 0.000 2.050 94 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 94 Q C 1.781 177.626 176.000 -0.259 0.000 0.980 94 Q CA 1.460 57.169 55.803 -0.156 0.000 0.840 94 Q CB -0.122 28.500 28.738 -0.193 0.000 0.898 94 Q HN 0.311 nan 8.270 nan 0.000 0.424 95 F N 0.177 120.046 119.950 -0.136 0.000 2.234 95 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 95 F C 2.485 178.154 175.800 -0.218 0.000 1.087 95 F CA 0.871 58.786 58.000 -0.142 0.000 1.340 95 F CB -0.124 38.816 39.000 -0.100 0.000 1.031 95 F HN -0.055 nan 8.300 nan 0.000 0.500 96 S N -0.661 114.897 115.700 -0.236 0.000 2.382 96 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 96 S C 2.115 176.617 174.600 -0.165 0.000 1.027 96 S CA 1.785 59.791 58.200 -0.324 0.000 0.991 96 S CB -0.527 62.319 63.200 -0.591 0.000 0.823 96 S HN 0.367 nan 8.310 nan 0.000 0.469 97 T N 1.914 116.380 114.554 -0.146 0.000 2.777 97 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 97 T C 1.940 176.582 174.700 -0.097 0.000 1.040 97 T CA 1.102 63.141 62.100 -0.103 0.000 1.141 97 T CB -0.394 68.415 68.868 -0.098 0.000 0.868 97 T HN 0.185 nan 8.240 nan 0.000 0.444 98 V N 1.797 121.635 119.914 -0.127 0.000 2.332 98 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 98 V C 2.391 178.459 176.094 -0.043 0.000 1.055 98 V CA 1.906 64.145 62.300 -0.102 0.000 1.038 98 V CB -0.631 31.106 31.823 -0.144 0.000 0.651 98 V HN 0.445 nan 8.190 nan 0.000 0.450 99 D N -0.071 120.311 120.400 -0.030 0.000 2.104 99 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 99 D C 2.070 178.360 176.300 -0.015 0.000 0.994 99 D CA 1.384 55.378 54.000 -0.009 0.000 0.830 99 D CB -0.158 40.632 40.800 -0.017 0.000 0.959 99 D HN 0.363 nan 8.370 nan 0.000 0.452 100 L N -0.203 121.002 121.223 -0.030 0.000 2.017 100 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 100 L C 2.585 179.443 176.870 -0.019 0.000 1.073 100 L CA 0.681 55.509 54.840 -0.021 0.000 0.745 100 L CB -0.438 41.607 42.059 -0.024 0.000 0.894 100 L HN 0.158 nan 8.230 nan 0.000 0.432 101 L N -0.337 120.868 121.223 -0.029 0.000 2.131 101 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 101 L C 2.430 179.288 176.870 -0.020 0.000 1.092 101 L CA 1.472 56.294 54.840 -0.028 0.000 0.759 101 L CB -0.381 41.653 42.059 -0.042 0.000 0.903 101 L HN 0.384 nan 8.230 nan 0.000 0.435 102 S N -2.231 113.460 115.700 -0.015 0.000 2.577 102 S HA 0.057 4.527 4.470 -0.000 0.000 0.219 102 S C 0.663 175.265 174.600 0.003 0.000 0.962 102 S CA -0.331 57.866 58.200 -0.005 0.000 0.921 102 S CB -0.319 62.883 63.200 0.003 0.000 0.789 102 S HN 0.440 nan 8.310 nan 0.000 0.497 103 N N 1.620 120.321 118.700 0.002 0.000 2.688 103 N HA -0.138 4.602 4.740 -0.000 0.000 0.258 103 N C 0.631 176.150 175.510 0.015 0.000 1.016 103 N CA 1.167 54.221 53.050 0.007 0.000 0.747 103 N CB -1.500 36.990 38.487 0.006 0.000 0.895 103 N HN 1.112 nan 8.380 nan 0.000 0.543 104 G N -0.754 108.056 108.800 0.017 0.000 2.142 104 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.225 104 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.225 104 G C 0.650 175.572 174.900 0.038 0.000 1.015 104 G CA 0.303 45.420 45.100 0.027 0.000 0.716 104 G HN 0.581 nan 8.290 nan 0.000 0.508 105 R N -0.431 120.092 120.500 0.039 0.000 2.472 105 R HA 0.532 4.872 4.340 -0.000 0.000 0.279 105 R C 1.311 177.653 176.300 0.071 0.000 0.953 105 R CA 0.446 56.576 56.100 0.051 0.000 1.088 105 R CB 0.742 31.066 30.300 0.041 0.000 1.197 105 R HN 0.553 nan 8.270 nan 0.000 0.536 106 A N 1.646 124.515 122.820 0.082 0.000 2.322 106 A HA 0.350 4.670 4.320 -0.000 0.000 0.269 106 A C -0.264 177.403 177.584 0.138 0.000 1.094 106 A CA -0.008 52.112 52.037 0.137 0.000 0.807 106 A CB 0.516 19.613 19.000 0.162 0.000 1.047 106 A HN 0.177 nan 8.150 nan 0.000 0.487 107 E N 0.389 120.682 120.200 0.154 0.000 2.413 107 E HA 0.575 4.925 4.350 -0.000 0.000 0.277 107 E C -1.229 175.313 176.600 -0.096 0.000 0.958 107 E CA -0.581 55.861 56.400 0.070 0.000 0.779 107 E CB 1.937 31.683 29.700 0.078 0.000 1.278 107 E HN 0.584 nan 8.360 nan 0.000 0.456 111 G N 0.076 109.033 108.800 0.262 0.000 2.428 111 G HA2 0.474 4.434 3.960 -0.000 0.000 0.304 111 G HA3 0.474 4.434 3.960 -0.000 0.000 0.304 111 G C 0.281 175.211 174.900 0.051 0.000 1.303 111 G CA 0.111 45.241 45.100 0.051 0.000 0.825 111 G HN 0.848 nan 8.290 nan 0.000 0.484 112 R N -0.589 119.875 120.500 -0.060 0.000 2.075 112 R HA 0.274 4.614 4.340 -0.000 0.000 0.232 112 R C 1.533 177.850 176.300 0.028 0.000 1.126 112 R CA 2.021 58.084 56.100 -0.061 0.000 0.963 112 R CB -0.660 29.428 30.300 -0.352 0.000 0.858 112 R HN 1.983 nan 8.270 nan 0.000 0.435 113 G N -1.016 107.796 108.800 0.021 0.000 2.796 113 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.226 113 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.226 113 G C 0.113 175.066 174.900 0.088 0.000 1.381 113 G CA 0.056 45.203 45.100 0.078 0.000 0.867 113 G HN 0.448 nan 8.290 nan 0.000 0.552 114 S N -1.044 114.756 115.700 0.167 0.000 2.593 114 S HA 0.645 5.115 4.470 -0.000 0.000 0.236 114 S C 0.167 174.647 174.600 -0.200 0.000 0.991 114 S CA -0.044 58.138 58.200 -0.031 0.000 0.963 114 S CB 0.060 63.211 63.200 -0.082 0.000 0.865 114 S HN 0.715 nan 8.310 nan 0.000 0.488 115 F N 0.790 120.789 119.950 0.083 0.000 2.579 115 F HA 0.620 5.146 4.527 -0.000 0.000 0.324 115 F C 0.366 176.261 175.800 0.159 0.000 1.058 115 F CA -1.475 56.597 58.000 0.121 0.000 0.944 115 F CB 1.765 40.862 39.000 0.162 0.000 1.245 115 F HN -0.053 nan 8.300 nan 0.000 0.477 116 I N -0.476 120.317 120.570 0.372 0.000 3.426 116 I HA 0.321 4.490 4.170 -0.000 0.000 0.329 116 I C 0.176 176.512 176.117 0.365 0.000 1.553 116 I CA -0.042 61.508 61.300 0.416 0.000 1.019 116 I CB 0.452 38.635 38.000 0.305 0.000 1.376 116 I HN 0.469 nan 8.210 nan 0.000 0.525 117 E N 1.454 121.831 120.200 0.295 0.000 2.285 117 E HA -0.118 4.231 4.350 -0.000 0.000 0.194 117 E C 2.330 178.983 176.600 0.089 0.000 0.997 117 E CA 1.337 57.856 56.400 0.199 0.000 0.845 117 E CB 0.118 29.948 29.700 0.217 0.000 0.782 117 E HN 0.618 nan 8.360 nan 0.000 0.491 118 S N -0.506 115.213 115.700 0.033 0.000 2.402 118 S HA -0.176 4.294 4.470 -0.000 0.000 0.229 118 S C 1.711 176.267 174.600 -0.073 0.000 1.021 118 S CA 0.546 58.674 58.200 -0.120 0.000 0.974 118 S CB -0.520 62.586 63.200 -0.157 0.000 0.800 118 S HN 0.243 nan 8.310 nan 0.000 0.484 119 Y N 3.185 123.619 120.300 0.222 0.000 2.049 119 Y HA -0.003 4.547 4.550 -0.000 0.000 0.277 119 Y C -0.121 175.876 175.900 0.163 0.000 1.143 119 Y CA 1.604 59.859 58.100 0.258 0.000 1.115 119 Y CB -2.098 36.492 38.460 0.217 0.000 0.975 119 Y HN 0.314 nan 8.280 nan 0.000 0.487 120 P HA -0.149 nan 4.420 nan 0.000 0.218 120 P C 1.786 179.049 177.300 -0.063 0.000 1.149 120 P CA 1.214 64.357 63.100 0.071 0.000 0.817 120 P CB -0.010 31.726 31.700 0.059 0.000 0.785 121 L N -1.035 120.077 121.223 -0.185 0.000 2.056 121 L HA 0.035 4.375 4.340 -0.000 0.000 0.207 121 L C 1.901 178.390 176.870 -0.634 0.000 1.078 121 L CA 1.818 56.362 54.840 -0.495 0.000 0.749 121 L CB -1.325 40.264 42.059 -0.784 0.000 0.901 121 L HN -0.199 nan 8.230 nan 0.000 0.433 122 F N -0.446 119.468 119.950 -0.060 0.000 2.664 122 F HA 0.416 4.943 4.527 -0.000 0.000 0.303 122 F C 1.617 177.259 175.800 -0.262 0.000 1.092 122 F CA 0.324 58.281 58.000 -0.072 0.000 1.305 122 F CB 0.004 39.045 39.000 0.069 0.000 1.054 122 F HN 0.162 nan 8.300 nan 0.000 0.565 123 G N -0.047 108.702 108.800 -0.085 0.000 2.142 123 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.225 123 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.225 123 G C -0.359 174.389 174.900 -0.254 0.000 1.015 123 G CA -0.509 44.481 45.100 -0.184 0.000 0.716 123 G HN 0.370 nan 8.290 nan 0.000 0.508 124 Y N -0.087 120.333 120.300 0.200 0.000 2.457 124 Y HA 0.584 5.134 4.550 -0.000 0.000 0.333 124 Y C 0.398 176.448 175.900 0.250 0.000 1.119 124 Y CA -1.035 57.217 58.100 0.253 0.000 1.143 124 Y CB 1.294 39.986 38.460 0.386 0.000 1.230 124 Y HN 0.083 nan 8.280 nan 0.000 0.469 125 D N 2.365 122.973 120.400 0.347 0.000 2.295 125 D HA 0.052 4.692 4.640 -0.000 0.000 0.248 125 D C 0.771 177.124 176.300 0.089 0.000 1.154 125 D CA 0.114 54.222 54.000 0.181 0.000 0.857 125 D CB 1.334 42.215 40.800 0.134 0.000 1.117 125 D HN 0.692 nan 8.370 nan 0.000 0.468 126 L N 3.743 124.937 121.223 -0.048 0.000 2.187 126 L HA -0.154 4.186 4.340 -0.000 0.000 0.213 126 L C 1.660 178.444 176.870 -0.142 0.000 1.100 126 L CA 1.192 55.849 54.840 -0.305 0.000 0.765 126 L CB 0.134 42.044 42.059 -0.248 0.000 0.904 126 L HN 0.491 nan 8.230 nan 0.000 0.437 127 E N -0.656 119.527 120.200 -0.028 0.000 2.371 127 E HA -0.125 4.224 4.350 -0.000 0.000 0.194 127 E C 0.869 177.504 176.600 0.059 0.000 1.012 127 E CA 0.427 56.836 56.400 0.015 0.000 0.860 127 E CB -0.045 29.667 29.700 0.020 0.000 0.811 127 E HN 0.529 nan 8.360 nan 0.000 0.502 128 D N 0.294 120.740 120.400 0.076 0.000 2.352 128 D HA -0.072 4.568 4.640 -0.000 0.000 0.232 128 D C 1.291 177.642 176.300 0.086 0.000 1.055 128 D CA 0.045 54.101 54.000 0.094 0.000 0.891 128 D CB -0.310 40.567 40.800 0.128 0.000 0.897 128 D HN 0.246 nan 8.370 nan 0.000 0.529 129 Y N 1.927 122.225 120.300 -0.003 0.000 2.069 129 Y HA -0.306 4.244 4.550 -0.000 0.000 0.278 129 Y C 1.660 177.612 175.900 0.088 0.000 1.175 129 Y CA 1.875 59.984 58.100 0.016 0.000 1.134 129 Y CB 0.146 38.564 38.460 -0.071 0.000 0.965 129 Y HN -0.103 nan 8.280 nan 0.000 0.498 130 D N -0.611 119.861 120.400 0.120 0.000 2.097 130 D HA -0.175 4.465 4.640 -0.000 0.000 0.195 130 D C 2.392 178.712 176.300 0.033 0.000 0.989 130 D CA 1.799 55.860 54.000 0.102 0.000 0.827 130 D CB -0.490 40.398 40.800 0.147 0.000 0.966 130 D HN 0.340 nan 8.370 nan 0.000 0.456 131 V N 1.180 121.113 119.914 0.033 0.000 2.307 131 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 131 V C 2.714 178.812 176.094 0.006 0.000 1.045 131 V CA 1.017 63.338 62.300 0.036 0.000 1.024 131 V CB -0.504 31.352 31.823 0.054 0.000 0.651 131 V HN 0.165 nan 8.190 nan 0.000 0.449 132 L N -1.223 119.976 121.223 -0.039 0.000 2.013 132 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 132 L C 2.384 179.168 176.870 -0.144 0.000 1.073 132 L CA 2.062 56.847 54.840 -0.092 0.000 0.753 132 L CB -0.589 41.376 42.059 -0.158 0.000 0.890 132 L HN 0.339 nan 8.230 nan 0.000 0.432 133 F N 0.295 120.010 119.950 -0.393 0.000 2.113 133 F HA -0.168 4.358 4.527 -0.000 0.000 0.297 133 F C 2.436 178.137 175.800 -0.165 0.000 1.103 133 F CA 1.132 58.920 58.000 -0.353 0.000 1.248 133 F CB -0.362 38.317 39.000 -0.535 0.000 0.999 133 F HN -0.002 nan 8.300 nan 0.000 0.475 134 A N 0.146 122.950 122.820 -0.026 0.000 1.865 134 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 134 A C 2.171 179.709 177.584 -0.077 0.000 1.191 134 A CA 2.077 54.093 52.037 -0.035 0.000 0.623 134 A CB -0.973 18.058 19.000 0.051 0.000 0.826 134 A HN 0.538 nan 8.150 nan 0.000 0.444 135 E N -0.416 119.777 120.200 -0.012 0.000 2.072 135 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 135 E C 2.123 178.669 176.600 -0.089 0.000 0.985 135 E CA 1.331 57.799 56.400 0.113 0.000 0.801 135 E CB -0.161 29.689 29.700 0.250 0.000 0.750 135 E HN 0.589 nan 8.360 nan 0.000 0.452 136 K N 0.452 120.705 120.400 -0.244 0.000 2.155 136 K HA -0.112 4.207 4.320 -0.000 0.000 0.203 136 K C 2.179 178.503 176.600 -0.460 0.000 1.052 136 K CA 0.466 56.514 56.287 -0.399 0.000 0.948 136 K CB -0.074 32.227 32.500 -0.331 0.000 0.728 136 K HN 0.010 nan 8.250 nan 0.000 0.448 137 L N 1.933 122.845 121.223 -0.518 0.000 2.017 137 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 137 L C 1.830 178.515 176.870 -0.310 0.000 1.073 137 L CA 1.987 56.530 54.840 -0.494 0.000 0.745 137 L CB -0.632 41.027 42.059 -0.666 0.000 0.894 137 L HN 0.112 nan 8.230 nan 0.000 0.432 138 D N -0.797 119.479 120.400 -0.206 0.000 2.127 138 D HA -0.277 4.362 4.640 -0.000 0.000 0.190 138 D C 2.170 178.356 176.300 -0.190 0.000 1.000 138 D CA 1.964 55.917 54.000 -0.079 0.000 0.839 138 D CB -0.301 40.579 40.800 0.134 0.000 0.955 138 D HN 0.288 nan 8.370 nan 0.000 0.446 139 L N 0.007 120.942 121.223 -0.479 0.000 2.012 139 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 139 L C 2.226 178.746 176.870 -0.583 0.000 1.073 139 L CA 1.538 55.821 54.840 -0.929 0.000 0.748 139 L CB -1.074 40.034 42.059 -1.585 0.000 0.891 139 L HN 0.264 nan 8.230 nan 0.000 0.431 140 L N -0.816 120.128 121.223 -0.465 0.000 2.042 140 L HA -0.215 4.124 4.340 -0.000 0.000 0.210 140 L C 2.330 179.018 176.870 -0.303 0.000 1.076 140 L CA 1.896 56.529 54.840 -0.346 0.000 0.749 140 L CB -0.648 41.254 42.059 -0.262 0.000 0.893 140 L HN 0.329 nan 8.230 nan 0.000 0.432 141 L N -0.928 120.147 121.223 -0.247 0.000 2.093 141 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 141 L C 2.662 179.415 176.870 -0.195 0.000 1.085 141 L CA 1.064 55.796 54.840 -0.180 0.000 0.755 141 L CB -1.002 40.981 42.059 -0.127 0.000 0.904 141 L HN 0.365 nan 8.230 nan 0.000 0.435 142 A N 0.385 123.080 122.820 -0.209 0.000 1.902 142 A HA -0.158 4.161 4.320 -0.000 0.000 0.217 142 A C 2.268 179.679 177.584 -0.288 0.000 1.181 142 A CA 1.395 53.325 52.037 -0.179 0.000 0.623 142 A CB -0.688 18.248 19.000 -0.107 0.000 0.818 142 A HN 0.347 nan 8.150 nan 0.000 0.443 143 L N -0.422 120.527 121.223 -0.456 0.000 2.046 143 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 143 L C 2.813 179.146 176.870 -0.896 0.000 1.077 143 L CA 1.965 56.359 54.840 -0.743 0.000 0.747 143 L CB -0.507 40.941 42.059 -1.020 0.000 0.896 143 L HN 0.617 nan 8.230 nan 0.000 0.432 144 R N 0.237 120.336 120.500 -0.669 0.000 2.193 144 R HA -0.140 4.200 4.340 -0.000 0.000 0.213 144 R C 1.916 178.151 176.300 -0.108 0.000 1.055 144 R CA 1.163 57.098 56.100 -0.275 0.000 0.995 144 R CB -0.356 29.958 30.300 0.024 0.000 0.893 144 R HN 0.369 nan 8.270 nan 0.000 0.459 145 E N 1.258 121.369 120.200 -0.147 0.000 2.051 145 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 145 E C 0.146 176.710 176.600 -0.060 0.000 0.991 145 E CA 1.617 57.968 56.400 -0.081 0.000 0.799 145 E CB 0.233 29.883 29.700 -0.085 0.000 0.748 145 E HN 0.634 nan 8.360 nan 0.000 0.449 146 Q N -2.010 117.734 119.800 -0.093 0.000 2.575 146 Q HA 0.171 4.511 4.340 -0.000 0.000 0.290 146 Q C 0.222 176.169 176.000 -0.089 0.000 0.963 146 Q CA -0.603 55.165 55.803 -0.059 0.000 0.783 146 Q CB 1.054 29.766 28.738 -0.044 0.000 1.467 146 Q HN 0.008 nan 8.270 nan 0.000 0.402 147 E N 0.388 120.560 120.200 -0.047 0.000 2.047 147 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 147 E C -0.258 176.259 176.600 -0.137 0.000 0.987 147 E CA 1.118 57.472 56.400 -0.075 0.000 0.799 147 E CB 0.435 30.150 29.700 0.024 0.000 0.752 147 E HN 0.401 nan 8.360 nan 0.000 0.449 148 V N 2.506 122.377 119.914 -0.070 0.000 2.398 148 V HA 0.283 4.402 4.120 -0.000 0.000 0.286 148 V C -0.134 175.927 176.094 -0.055 0.000 1.026 148 V CA -0.648 61.620 62.300 -0.054 0.000 0.868 148 V CB 1.374 33.198 31.823 0.002 0.000 0.982 148 V HN 0.196 nan 8.190 nan 0.000 0.443 149 V N 1.981 121.860 119.914 -0.058 0.000 2.914 149 V HA 0.825 4.945 4.120 -0.000 0.000 0.314 149 V C -0.311 175.794 176.094 0.018 0.000 1.084 149 V CA -0.457 61.822 62.300 -0.034 0.000 0.963 149 V CB 2.197 33.974 31.823 -0.077 0.000 1.025 149 V HN 0.720 nan 8.190 nan 0.000 0.432 150 T N 3.525 118.108 114.554 0.048 0.000 2.840 150 T HA 0.596 4.946 4.350 -0.000 0.000 0.287 150 T C -1.402 173.382 174.700 0.139 0.000 0.991 150 T CA 0.000 62.144 62.100 0.073 0.000 0.964 150 T CB 0.980 69.866 68.868 0.030 0.000 0.954 150 T HN 0.951 nan 8.240 nan 0.000 0.438 151 W N 3.067 124.340 121.300 -0.045 0.000 3.256 151 W HA 0.623 5.283 4.660 -0.000 0.000 0.324 151 W C -0.976 175.530 176.519 -0.021 0.000 1.196 151 W CA -0.489 56.825 57.345 -0.052 0.000 1.206 151 W CB 1.492 30.897 29.460 -0.092 0.000 1.385 151 W HN 0.695 nan 8.180 nan 0.000 0.522 152 S N 3.504 118.659 115.700 -0.909 0.000 2.579 152 S HA 0.965 5.435 4.470 -0.000 0.000 0.272 152 S C -0.736 172.931 174.600 -1.556 0.000 1.141 152 S CA -0.175 57.491 58.200 -0.891 0.000 0.843 152 S CB 1.826 64.812 63.200 -0.357 0.000 1.122 152 S HN 1.333 nan 8.310 nan 0.000 0.468 153 G N 0.057 108.292 108.800 -0.942 0.000 2.677 153 G HA2 0.548 4.508 3.960 -0.000 0.000 0.283 153 G HA3 0.548 4.508 3.960 -0.000 0.000 0.283 153 G C 0.209 175.042 174.900 -0.112 0.000 1.221 153 G CA 0.221 45.003 45.100 -0.530 0.000 0.851 153 G HN 1.451 nan 8.290 nan 0.000 0.504 154 T N -2.767 111.808 114.554 0.035 0.000 2.971 154 T HA 0.294 4.643 4.350 -0.000 0.000 0.252 154 T C 0.967 175.751 174.700 0.140 0.000 1.022 154 T CA 0.504 62.645 62.100 0.068 0.000 0.980 154 T CB 0.347 69.242 68.868 0.044 0.000 1.044 154 T HN 0.193 nan 8.240 nan 0.000 0.501 155 K N 0.652 121.189 120.400 0.230 0.000 2.469 155 K HA 0.338 4.658 4.320 -0.000 0.000 0.204 155 K C -0.730 176.062 176.600 0.320 0.000 1.047 155 K CA -0.169 56.264 56.287 0.244 0.000 1.072 155 K CB 0.515 33.139 32.500 0.207 0.000 0.863 155 K HN 0.697 nan 8.250 nan 0.000 0.530 156 H N -0.403 118.829 119.070 0.270 0.000 3.085 156 H HA 0.303 4.859 4.556 -0.000 0.000 0.356 156 H C -2.760 172.749 175.328 0.302 0.000 1.178 156 H CA -1.341 54.847 56.048 0.234 0.000 1.214 156 H CB 1.889 31.710 29.762 0.098 0.000 1.881 156 H HN -0.201 nan 8.280 nan 0.000 0.538 157 P HA 0.181 nan 4.420 nan 0.000 0.268 157 P C -0.768 176.767 177.300 0.393 0.000 1.208 157 P CA -0.164 63.002 63.100 0.110 0.000 0.777 157 P CB 0.527 32.190 31.700 -0.062 0.000 0.875 158 A N 2.508 125.486 122.820 0.264 0.000 2.425 158 A HA 0.382 4.702 4.320 -0.000 0.000 0.242 158 A C 0.078 177.819 177.584 0.261 0.000 1.077 158 A CA -0.122 52.081 52.037 0.277 0.000 0.781 158 A CB -0.349 18.718 19.000 0.112 0.000 1.020 158 A HN 0.492 nan 8.150 nan 0.000 0.494 159 I N 2.023 122.758 120.570 0.274 0.000 2.410 159 I HA 0.222 4.392 4.170 -0.000 0.000 0.286 159 I C -0.633 175.555 176.117 0.119 0.000 1.009 159 I CA -0.522 60.883 61.300 0.175 0.000 1.111 159 I CB 1.633 39.726 38.000 0.154 0.000 1.262 159 I HN 0.526 nan 8.210 nan 0.000 0.443 160 N N 5.784 124.532 118.700 0.079 0.000 2.817 160 N HA 0.218 4.958 4.740 -0.000 0.000 0.234 160 N C 0.536 176.071 175.510 0.042 0.000 1.066 160 N CA -0.034 53.048 53.050 0.053 0.000 0.926 160 N CB 1.699 40.211 38.487 0.042 0.000 1.176 160 N HN 0.970 nan 8.380 nan 0.000 0.506 161 G N 2.311 111.133 108.800 0.037 0.000 2.372 161 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.297 161 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.297 161 G C -0.100 174.820 174.900 0.032 0.000 1.005 161 G CA 0.031 45.148 45.100 0.028 0.000 1.173 161 G HN 0.424 nan 8.290 nan 0.000 0.511 162 R N -0.217 120.298 120.500 0.025 0.000 2.589 162 R HA 0.617 4.957 4.340 -0.000 0.000 0.293 162 R C 0.743 177.028 176.300 -0.025 0.000 0.963 162 R CA -0.115 56.001 56.100 0.025 0.000 0.905 162 R CB 1.662 31.979 30.300 0.029 0.000 1.144 162 R HN 0.385 nan 8.270 nan 0.000 0.459 163 G N 0.698 109.491 108.800 -0.011 0.000 2.476 163 G HA2 0.393 4.353 3.960 -0.000 0.000 0.269 163 G HA3 0.393 4.353 3.960 -0.000 0.000 0.269 163 G C -0.615 173.992 174.900 -0.488 0.000 1.195 163 G CA -0.337 44.617 45.100 -0.245 0.000 0.843 163 G HN 0.259 nan 8.290 nan 0.000 0.545 164 V N 1.804 121.283 119.914 -0.726 0.000 2.487 164 V HA 0.488 4.608 4.120 -0.000 0.000 0.298 164 V C -1.061 174.664 176.094 -0.617 0.000 1.028 164 V CA -0.583 61.437 62.300 -0.468 0.000 0.860 164 V CB 0.888 32.609 31.823 -0.169 0.000 0.991 164 V HN 0.692 nan 8.190 nan 0.000 0.427 165 Y N 5.006 125.381 120.300 0.125 0.000 2.536 165 Y HA 0.670 5.220 4.550 -0.000 0.000 0.347 165 Y C -2.203 173.733 175.900 0.060 0.000 1.000 165 Y CA -2.524 55.631 58.100 0.092 0.000 1.051 165 Y CB 2.234 40.728 38.460 0.056 0.000 1.259 165 Y HN 0.432 nan 8.280 nan 0.000 0.468 166 P HA 0.288 nan 4.420 nan 0.000 0.279 166 P C -0.883 176.500 177.300 0.139 0.000 1.252 166 P CA -0.722 62.501 63.100 0.206 0.000 0.811 166 P CB 0.957 32.711 31.700 0.091 0.000 1.035 167 R N 1.703 122.318 120.500 0.192 0.000 2.543 167 R HA 0.322 4.662 4.340 -0.000 0.000 0.277 167 R C -1.751 174.577 176.300 0.046 0.000 1.074 167 R CA -1.994 54.191 56.100 0.141 0.000 1.076 167 R CB -0.946 29.456 30.300 0.169 0.000 0.993 167 R HN 0.486 nan 8.270 nan 0.000 0.459 168 P HA 0.037 nan 4.420 nan 0.000 0.277 168 P C 0.484 177.795 177.300 0.018 0.000 1.276 168 P CA -0.527 62.553 63.100 -0.033 0.000 0.788 168 P CB 0.807 32.459 31.700 -0.080 0.000 1.114 169 L N -0.480 120.750 121.223 0.012 0.000 2.127 169 L HA 0.080 4.420 4.340 -0.000 0.000 0.203 169 L C 1.292 178.183 176.870 0.034 0.000 1.080 169 L CA 1.508 56.362 54.840 0.024 0.000 0.768 169 L CB -1.302 40.767 42.059 0.017 0.000 0.924 169 L HN 0.361 nan 8.230 nan 0.000 0.444 170 Q N 0.246 120.067 119.800 0.036 0.000 2.364 170 Q HA -0.060 4.280 4.340 -0.000 0.000 0.267 170 Q C 0.981 177.014 176.000 0.055 0.000 0.999 170 Q CA 0.240 56.071 55.803 0.046 0.000 0.886 170 Q CB 0.695 29.465 28.738 0.053 0.000 1.243 170 Q HN 0.292 nan 8.270 nan 0.000 0.415 171 E N 1.232 121.462 120.200 0.049 0.000 2.110 171 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 171 E C 0.229 176.864 176.600 0.058 0.000 0.988 171 E CA 1.004 57.434 56.400 0.049 0.000 0.804 171 E CB 0.312 30.034 29.700 0.037 0.000 0.745 171 E HN 0.191 nan 8.360 nan 0.000 0.458 172 R N 0.559 121.094 120.500 0.058 0.000 2.545 172 R HA 0.181 4.521 4.340 -0.000 0.000 0.289 172 R C -1.578 174.767 176.300 0.075 0.000 1.327 172 R CA -0.443 55.695 56.100 0.062 0.000 1.040 172 R CB 0.624 30.945 30.300 0.034 0.000 1.176 172 R HN -0.055 nan 8.270 nan 0.000 0.518 173 L N 5.824 127.111 121.223 0.108 0.000 2.660 173 L HA 0.230 4.570 4.340 -0.000 0.000 0.272 173 L C -2.162 174.764 176.870 0.093 0.000 1.194 173 L CA -0.833 54.069 54.840 0.104 0.000 0.945 173 L CB 0.194 42.330 42.059 0.127 0.000 1.212 173 L HN 0.508 nan 8.230 nan 0.000 0.490 174 P HA 0.127 nan 4.420 nan 0.000 0.268 174 P C -1.288 176.092 177.300 0.134 0.000 1.204 174 P CA -0.052 63.122 63.100 0.123 0.000 0.768 174 P CB 0.833 32.671 31.700 0.230 0.000 0.842 175 V N 4.133 124.095 119.914 0.080 0.000 2.443 175 V HA 0.334 4.454 4.120 -0.000 0.000 0.293 175 V C -0.769 175.370 176.094 0.075 0.000 1.021 175 V CA -0.465 61.879 62.300 0.073 0.000 0.848 175 V CB 1.003 32.820 31.823 -0.010 0.000 0.998 175 V HN 0.553 nan 8.190 nan 0.000 0.424 176 W N 4.660 125.933 121.300 -0.046 0.000 2.512 176 W HA 0.696 5.356 4.660 -0.000 0.000 0.335 176 W C -0.345 176.173 176.519 -0.001 0.000 1.088 176 W CA -0.815 56.513 57.345 -0.028 0.000 1.236 176 W CB 1.209 30.638 29.460 -0.052 0.000 1.307 176 W HN 0.240 nan 8.180 nan 0.000 0.567 177 I N 3.159 123.865 120.570 0.226 0.000 2.339 177 I HA 0.331 4.501 4.170 -0.000 0.000 0.290 177 I C 0.269 176.480 176.117 0.157 0.000 0.994 177 I CA -1.401 60.023 61.300 0.208 0.000 1.191 177 I CB 0.332 38.449 38.000 0.195 0.000 1.343 177 I HN 0.484 nan 8.210 nan 0.000 0.458 178 A N 7.431 130.320 122.820 0.115 0.000 2.347 178 A HA 0.562 4.881 4.320 -0.000 0.000 0.287 178 A C 0.028 177.607 177.584 -0.009 0.000 1.199 178 A CA -0.411 51.646 52.037 0.033 0.000 0.851 178 A CB 0.251 19.257 19.000 0.010 0.000 1.118 178 A HN 0.615 nan 8.150 nan 0.000 0.525 179 V N 1.629 121.524 119.914 -0.031 0.000 2.581 179 V HA 0.980 5.099 4.120 -0.000 0.000 0.303 179 V C 0.647 176.698 176.094 -0.071 0.000 1.041 179 V CA 0.352 62.622 62.300 -0.050 0.000 0.907 179 V CB 0.677 32.478 31.823 -0.037 0.000 0.994 179 V HN 2.367 nan 8.190 nan 0.000 0.442 180 G N 2.371 111.142 108.800 -0.048 0.000 2.955 180 G HA2 0.387 4.347 3.960 -0.000 0.000 0.230 180 G HA3 0.387 4.347 3.960 -0.000 0.000 0.230 180 G C 1.039 175.957 174.900 0.029 0.000 1.587 180 G CA 0.615 45.699 45.100 -0.027 0.000 1.216 180 G HN 2.558 nan 8.290 nan 0.000 0.527 181 G N -1.422 107.410 108.800 0.053 0.000 2.184 181 G HA2 0.280 4.240 3.960 -0.000 0.000 0.206 181 G HA3 0.280 4.240 3.960 -0.000 0.000 0.206 181 G C 0.718 175.649 174.900 0.051 0.000 0.995 181 G CA 1.454 46.643 45.100 0.148 0.000 0.651 181 G HN 2.585 nan 8.290 nan 0.000 0.511 182 T N -1.312 113.255 114.554 0.023 0.000 2.767 182 T HA 0.667 5.016 4.350 -0.000 0.000 0.284 182 T C -0.940 173.771 174.700 0.019 0.000 0.973 182 T CA -1.274 60.831 62.100 0.009 0.000 0.996 182 T CB 2.612 71.480 68.868 -0.000 0.000 0.927 182 T HN -0.107 nan 8.240 nan 0.000 0.456 183 P HA -0.172 nan 4.420 nan 0.000 0.216 183 P C 1.672 178.998 177.300 0.044 0.000 1.150 183 P CA 0.946 64.066 63.100 0.034 0.000 0.843 183 P CB 0.144 31.859 31.700 0.025 0.000 0.787 184 Q N -0.672 119.150 119.800 0.036 0.000 2.061 184 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 184 Q C 2.322 178.357 176.000 0.058 0.000 0.984 184 Q CA 1.932 57.762 55.803 0.044 0.000 0.846 184 Q CB -0.601 28.159 28.738 0.037 0.000 0.902 184 Q HN 0.127 nan 8.270 nan 0.000 0.421 185 S N -0.434 115.294 115.700 0.048 0.000 2.356 185 S HA -0.142 4.327 4.470 -0.000 0.000 0.223 185 S C 1.988 176.638 174.600 0.083 0.000 1.032 185 S CA 1.534 59.767 58.200 0.054 0.000 1.005 185 S CB -0.344 62.866 63.200 0.016 0.000 0.867 185 S HN 0.464 nan 8.310 nan 0.000 0.449 186 V N 0.140 120.105 119.914 0.085 0.000 2.548 186 V HA 0.142 4.261 4.120 -0.000 0.000 0.249 186 V C 2.432 178.648 176.094 0.204 0.000 1.055 186 V CA 1.478 63.864 62.300 0.142 0.000 1.065 186 V CB -1.518 30.380 31.823 0.125 0.000 0.681 186 V HN 0.461 nan 8.190 nan 0.000 0.462 187 A N 0.665 123.564 122.820 0.132 0.000 1.929 187 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 187 A C 2.460 180.097 177.584 0.088 0.000 1.176 187 A CA 1.464 53.561 52.037 0.100 0.000 0.628 187 A CB -0.640 18.401 19.000 0.069 0.000 0.816 187 A HN 0.460 nan 8.150 nan 0.000 0.444 188 R N 0.281 120.839 120.500 0.097 0.000 2.083 188 R HA -0.166 4.174 4.340 -0.000 0.000 0.237 188 R C 2.191 178.557 176.300 0.111 0.000 1.137 188 R CA 1.925 58.084 56.100 0.098 0.000 0.951 188 R CB -0.661 29.708 30.300 0.116 0.000 0.851 188 R HN 0.419 nan 8.270 nan 0.000 0.434 189 A N 0.014 122.926 122.820 0.154 0.000 1.897 189 A HA 0.002 4.321 4.320 -0.000 0.000 0.215 189 A C 2.426 180.124 177.584 0.190 0.000 1.181 189 A CA 1.526 53.673 52.037 0.183 0.000 0.620 189 A CB -1.066 18.061 19.000 0.211 0.000 0.821 189 A HN 0.555 nan 8.150 nan 0.000 0.443 190 G N 0.148 109.061 108.800 0.189 0.000 2.459 190 G HA2 0.123 4.083 3.960 -0.000 0.000 0.217 190 G HA3 0.123 4.083 3.960 -0.000 0.000 0.217 190 G C 1.116 175.951 174.900 -0.108 0.000 1.183 190 G CA 1.233 46.253 45.100 -0.134 0.000 0.776 190 G HN 0.892 nan 8.290 nan 0.000 0.552 194 L N 2.028 123.258 121.223 0.012 0.000 2.357 194 L HA 0.478 4.818 4.340 -0.000 0.000 0.273 194 L C -1.798 175.037 176.870 -0.058 0.000 1.080 194 L CA -2.247 52.568 54.840 -0.042 0.000 0.803 194 L CB 1.558 43.607 42.059 -0.016 0.000 1.174 194 L HN -0.069 nan 8.230 nan 0.000 0.443 195 P HA 0.081 nan 4.420 nan 0.000 0.269 195 P C -0.956 176.087 177.300 -0.429 0.000 1.209 195 P CA -0.121 62.581 63.100 -0.663 0.000 0.776 195 P CB 1.043 31.721 31.700 -1.704 0.000 0.876 196 V N -0.879 118.833 119.914 -0.336 0.000 2.680 196 V HA 0.899 5.019 4.120 -0.000 0.000 0.309 196 V C -0.616 175.595 176.094 0.194 0.000 1.052 196 V CA -1.385 60.863 62.300 -0.087 0.000 0.908 196 V CB 1.626 33.244 31.823 -0.342 0.000 1.001 196 V HN 0.662 nan 8.190 nan 0.000 0.431 197 A N 4.781 127.725 122.820 0.207 0.000 2.304 197 A HA 0.822 5.142 4.320 -0.000 0.000 0.314 197 A C -0.984 176.571 177.584 -0.048 0.000 1.187 197 A CA -0.572 51.520 52.037 0.091 0.000 0.810 197 A CB 1.260 20.247 19.000 -0.021 0.000 1.183 197 A HN 1.382 nan 8.150 nan 0.000 0.487 198 L N 3.181 124.336 121.223 -0.113 0.000 2.265 198 L HA 0.702 5.041 4.340 -0.000 0.000 0.289 198 L C 0.451 177.107 176.870 -0.356 0.000 1.033 198 L CA -0.174 54.500 54.840 -0.277 0.000 0.814 198 L CB 1.103 42.866 42.059 -0.494 0.000 1.203 198 L HN 0.779 nan 8.230 nan 0.000 0.423 199 A N 6.756 129.398 122.820 -0.296 0.000 2.404 199 A HA 0.487 4.807 4.320 -0.000 0.000 0.273 199 A C -0.237 177.084 177.584 -0.440 0.000 1.144 199 A CA -0.328 51.554 52.037 -0.259 0.000 0.806 199 A CB -0.340 18.607 19.000 -0.090 0.000 1.080 199 A HN 0.595 nan 8.150 nan 0.000 0.509 200 I N 4.777 125.091 120.570 -0.427 0.000 2.307 200 I HA 0.171 4.340 4.170 -0.000 0.000 0.287 200 I C 0.256 176.286 176.117 -0.145 0.000 1.054 200 I CA 0.012 61.032 61.300 -0.467 0.000 1.218 200 I CB 0.727 38.571 38.000 -0.261 0.000 1.398 200 I HN 0.548 nan 8.210 nan 0.000 0.475 201 I N 4.077 124.620 120.570 -0.044 0.000 3.939 201 I HA 0.383 4.552 4.170 -0.000 0.000 0.313 201 I C 1.019 177.140 176.117 0.007 0.000 1.274 201 I CA 0.227 61.487 61.300 -0.068 0.000 1.301 201 I CB 0.524 38.517 38.000 -0.010 0.000 1.105 201 I HN 0.602 nan 8.210 nan 0.000 0.427 202 G N -1.674 107.188 108.800 0.103 0.000 2.600 202 G HA2 0.542 4.502 3.960 -0.000 0.000 0.293 202 G HA3 0.542 4.502 3.960 -0.000 0.000 0.293 202 G C -0.116 174.860 174.900 0.127 0.000 1.408 202 G CA -0.036 45.117 45.100 0.089 0.000 0.782 202 G HN 0.476 nan 8.290 nan 0.000 0.482 203 G N -0.735 108.102 108.800 0.062 0.000 2.601 203 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.252 203 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.252 203 G C -0.147 174.808 174.900 0.092 0.000 1.294 203 G CA 0.245 45.366 45.100 0.035 0.000 0.912 203 G HN 0.829 nan 8.290 nan 0.000 0.574 204 E N 0.264 120.495 120.200 0.051 0.000 2.249 204 E HA 0.411 4.761 4.350 -0.000 0.000 0.280 204 E C 1.173 177.874 176.600 0.169 0.000 1.016 204 E CA -0.010 56.415 56.400 0.043 0.000 0.830 204 E CB 0.832 30.484 29.700 -0.080 0.000 1.081 204 E HN 0.626 nan 8.360 nan 0.000 0.395 205 Y N 3.925 124.376 120.300 0.251 0.000 2.224 205 Y HA -0.176 4.374 4.550 -0.000 0.000 0.289 205 Y C 1.914 178.112 175.900 0.497 0.000 1.146 205 Y CA 1.110 59.488 58.100 0.463 0.000 1.182 205 Y CB -0.283 38.480 38.460 0.505 0.000 0.983 205 Y HN 0.402 nan 8.280 nan 0.000 0.524 206 R N 2.135 122.553 120.500 -0.137 0.000 2.285 206 R HA -0.082 4.258 4.340 -0.000 0.000 0.213 206 R C 1.985 178.331 176.300 0.076 0.000 1.068 206 R CA 1.188 57.248 56.100 -0.066 0.000 1.004 206 R CB -0.756 29.361 30.300 -0.305 0.000 0.873 206 R HN 0.569 nan 8.270 nan 0.000 0.467 207 R N 0.322 120.845 120.500 0.037 0.000 2.285 207 R HA -0.044 4.295 4.340 -0.000 0.000 0.213 207 R C 0.664 176.874 176.300 -0.150 0.000 1.068 207 R CA 1.107 57.144 56.100 -0.105 0.000 1.004 207 R CB -0.323 29.833 30.300 -0.241 0.000 0.873 207 R HN 0.241 nan 8.270 nan 0.000 0.467 208 F N 0.655 120.693 119.950 0.148 0.000 2.776 208 F HA 0.347 4.874 4.527 -0.000 0.000 0.300 208 F C 2.465 178.357 175.800 0.153 0.000 1.116 208 F CA 0.280 58.331 58.000 0.087 0.000 1.375 208 F CB 0.234 39.237 39.000 0.004 0.000 1.109 208 F HN 0.128 nan 8.300 nan 0.000 0.585 209 A N 1.276 124.383 122.820 0.479 0.000 1.917 209 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 209 A C -0.241 177.516 177.584 0.288 0.000 1.182 209 A CA 1.785 54.090 52.037 0.446 0.000 0.633 209 A CB -1.915 17.233 19.000 0.247 0.000 0.819 209 A HN 0.197 nan 8.150 nan 0.000 0.448 210 P HA -0.115 nan 4.420 nan 0.000 0.219 210 P C 1.353 178.731 177.300 0.130 0.000 1.146 210 P CA 0.732 63.909 63.100 0.129 0.000 0.808 210 P CB -0.148 31.589 31.700 0.062 0.000 0.779 211 L N -2.462 118.810 121.223 0.082 0.000 2.046 211 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 211 L C 2.360 179.297 176.870 0.112 0.000 1.077 211 L CA 1.534 56.391 54.840 0.028 0.000 0.747 211 L CB -0.818 41.194 42.059 -0.079 0.000 0.896 211 L HN -0.016 nan 8.230 nan 0.000 0.432 212 F N 0.227 120.279 119.950 0.169 0.000 2.186 212 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 212 F C 2.355 178.300 175.800 0.243 0.000 1.090 212 F CA 0.317 58.414 58.000 0.161 0.000 1.307 212 F CB -0.145 38.999 39.000 0.239 0.000 1.019 212 F HN 0.157 nan 8.300 nan 0.000 0.489 213 D N 0.654 121.314 120.400 0.433 0.000 2.116 213 D HA -0.210 4.430 4.640 -0.000 0.000 0.193 213 D C 2.119 178.569 176.300 0.250 0.000 0.998 213 D CA 1.157 55.354 54.000 0.327 0.000 0.836 213 D CB -0.670 40.264 40.800 0.223 0.000 0.951 213 D HN 0.200 nan 8.370 nan 0.000 0.449 214 L N -0.261 121.084 121.223 0.203 0.000 2.046 214 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 214 L C 2.366 179.332 176.870 0.159 0.000 1.077 214 L CA 1.311 56.241 54.840 0.150 0.000 0.747 214 L CB -0.535 41.596 42.059 0.119 0.000 0.896 214 L HN 0.077 nan 8.230 nan 0.000 0.432 215 Y N -0.359 119.971 120.300 0.049 0.000 2.081 215 Y HA -0.418 4.132 4.550 -0.000 0.000 0.280 215 Y C 2.512 178.381 175.900 -0.052 0.000 1.163 215 Y CA 2.367 60.452 58.100 -0.025 0.000 1.135 215 Y CB -0.332 38.089 38.460 -0.064 0.000 0.970 215 Y HN 0.361 nan 8.280 nan 0.000 0.498 216 H N -1.240 117.855 119.070 0.041 0.000 2.357 216 H HA -0.138 4.418 4.556 -0.000 0.000 0.301 216 H C 2.104 177.378 175.328 -0.090 0.000 1.082 216 H CA 1.310 57.297 56.048 -0.102 0.000 1.342 216 H CB -0.031 29.757 29.762 0.044 0.000 1.389 216 H HN 0.359 nan 8.280 nan 0.000 0.511 217 E N 1.029 121.286 120.200 0.095 0.000 2.077 217 E HA -0.140 4.209 4.350 -0.000 0.000 0.193 217 E C 2.263 178.864 176.600 0.001 0.000 0.989 217 E CA 1.138 57.567 56.400 0.048 0.000 0.800 217 E CB -0.235 29.504 29.700 0.065 0.000 0.746 217 E HN 0.439 nan 8.360 nan 0.000 0.452 218 A N 0.772 123.582 122.820 -0.018 0.000 1.902 218 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 218 A C 2.417 179.956 177.584 -0.076 0.000 1.181 218 A CA 2.054 54.071 52.037 -0.033 0.000 0.623 218 A CB -1.027 17.965 19.000 -0.013 0.000 0.818 218 A HN 0.404 nan 8.150 nan 0.000 0.443 219 A N -0.312 122.413 122.820 -0.157 0.000 1.832 219 A HA -0.157 4.163 4.320 -0.000 0.000 0.214 219 A C 2.271 179.802 177.584 -0.088 0.000 1.200 219 A CA 1.695 53.629 52.037 -0.171 0.000 0.610 219 A CB -0.660 18.160 19.000 -0.300 0.000 0.842 219 A HN 0.502 nan 8.150 nan 0.000 0.444 220 R N -0.524 119.940 120.500 -0.060 0.000 2.119 220 R HA -0.203 4.137 4.340 -0.000 0.000 0.246 220 R C 2.458 178.744 176.300 -0.023 0.000 1.146 220 R CA 1.882 57.964 56.100 -0.030 0.000 0.962 220 R CB -0.353 29.942 30.300 -0.008 0.000 0.863 220 R HN 0.542 nan 8.270 nan 0.000 0.442 221 R N -0.255 120.233 120.500 -0.020 0.000 2.088 221 R HA -0.118 4.221 4.340 -0.000 0.000 0.232 221 R C 2.002 178.291 176.300 -0.018 0.000 1.136 221 R CA 1.737 57.830 56.100 -0.013 0.000 0.926 221 R CB -0.447 29.849 30.300 -0.007 0.000 0.837 221 R HN 0.308 nan 8.270 nan 0.000 0.429 222 A N 0.197 123.002 122.820 -0.025 0.000 2.264 222 A HA 0.067 4.387 4.320 -0.000 0.000 0.207 222 A C 1.043 178.611 177.584 -0.027 0.000 1.196 222 A CA 0.929 52.951 52.037 -0.025 0.000 0.778 222 A CB -0.672 18.310 19.000 -0.030 0.000 0.779 222 A HN 0.634 nan 8.150 nan 0.000 0.483 223 G N -0.449 108.334 108.800 -0.028 0.000 2.366 223 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.299 223 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.299 223 G C -0.124 174.757 174.900 -0.033 0.000 1.020 223 G CA 0.278 45.362 45.100 -0.026 0.000 1.026 223 G HN 0.568 nan 8.290 nan 0.000 0.512 224 Q N 0.079 119.851 119.800 -0.046 0.000 2.259 224 Q HA 0.259 4.599 4.340 -0.000 0.000 0.249 224 Q C 0.630 176.601 176.000 -0.048 0.000 0.914 224 Q CA -0.328 55.443 55.803 -0.053 0.000 0.904 224 Q CB 1.029 29.719 28.738 -0.079 0.000 1.213 224 Q HN 0.731 nan 8.270 nan 0.000 0.428 225 E N 2.329 122.506 120.200 -0.039 0.000 2.498 225 E HA -0.068 4.282 4.350 -0.000 0.000 0.252 225 E C 0.605 177.187 176.600 -0.030 0.000 1.025 225 E CA 0.115 56.497 56.400 -0.030 0.000 0.938 225 E CB 0.488 30.173 29.700 -0.024 0.000 0.947 225 E HN 0.352 nan 8.360 nan 0.000 0.478 226 K N 1.579 121.964 120.400 -0.025 0.000 2.059 226 K HA -0.228 4.092 4.320 -0.000 0.000 0.212 226 K C 2.203 178.801 176.600 -0.004 0.000 1.050 226 K CA 2.180 58.456 56.287 -0.017 0.000 0.927 226 K CB -0.258 32.224 32.500 -0.030 0.000 0.714 226 K HN 0.639 nan 8.250 nan 0.000 0.447 227 T N -1.238 113.311 114.554 -0.008 0.000 3.085 227 T HA -0.047 4.303 4.350 -0.000 0.000 0.263 227 T C 1.637 176.337 174.700 0.001 0.000 1.127 227 T CA 0.856 62.955 62.100 -0.000 0.000 1.103 227 T CB 0.096 68.963 68.868 -0.002 0.000 0.921 227 T HN 0.188 nan 8.240 nan 0.000 0.510 228 K N 0.646 121.040 120.400 -0.009 0.000 2.366 228 K HA 0.171 4.490 4.320 -0.000 0.000 0.198 228 K C 0.276 176.860 176.600 -0.027 0.000 1.044 228 K CA 0.025 56.299 56.287 -0.022 0.000 0.973 228 K CB -0.269 32.212 32.500 -0.032 0.000 0.767 228 K HN 0.416 nan 8.250 nan 0.000 0.475 229 L N 3.244 124.472 121.223 0.007 0.000 2.331 229 L HA 0.260 4.600 4.340 -0.000 0.000 0.278 229 L C 0.004 176.909 176.870 0.058 0.000 1.106 229 L CA -0.460 54.416 54.840 0.061 0.000 0.824 229 L CB 0.918 43.052 42.059 0.125 0.000 1.142 229 L HN 0.076 nan 8.230 nan 0.000 0.443 230 R N 1.777 122.242 120.500 -0.058 0.000 2.750 230 R HA 0.731 5.071 4.340 -0.000 0.000 0.281 230 R C -0.745 175.434 176.300 -0.203 0.000 0.972 230 R CA -0.761 55.265 56.100 -0.122 0.000 0.912 230 R CB 2.144 32.311 30.300 -0.221 0.000 1.187 230 R HN 0.677 nan 8.270 nan 0.000 0.464 231 T N -1.974 112.545 114.554 -0.058 0.000 2.909 231 T HA 0.604 4.954 4.350 -0.000 0.000 0.299 231 T C -0.349 174.421 174.700 0.117 0.000 1.073 231 T CA -0.815 61.196 62.100 -0.148 0.000 0.999 231 T CB 1.906 70.319 68.868 -0.758 0.000 1.098 231 T HN 0.659 nan 8.240 nan 0.000 0.477 232 S N 1.617 117.426 115.700 0.183 0.000 2.627 232 S HA 0.804 5.274 4.470 -0.000 0.000 0.283 232 S C -0.690 173.922 174.600 0.020 0.000 1.127 232 S CA -1.148 57.096 58.200 0.075 0.000 0.863 232 S CB 1.281 64.426 63.200 -0.091 0.000 1.121 232 S HN 1.353 nan 8.310 nan 0.000 0.479 233 I N 0.077 120.594 120.570 -0.088 0.000 2.474 233 I HA 0.689 4.859 4.170 -0.000 0.000 0.294 233 I C -1.435 174.438 176.117 -0.406 0.000 1.005 233 I CA -0.899 60.260 61.300 -0.234 0.000 1.113 233 I CB 1.914 39.775 38.000 -0.231 0.000 1.289 233 I HN 0.446 nan 8.210 nan 0.000 0.436 234 N N 6.172 124.624 118.700 -0.413 0.000 2.446 234 N HA 0.604 5.344 4.740 -0.000 0.000 0.265 234 N C -0.681 174.693 175.510 -0.228 0.000 0.975 234 N CA -0.408 52.379 53.050 -0.438 0.000 0.928 234 N CB 2.192 40.328 38.487 -0.584 0.000 1.160 234 N HN 0.686 nan 8.380 nan 0.000 0.495 235 V N -1.003 118.790 119.914 -0.201 0.000 3.040 235 V HA 0.594 4.714 4.120 -0.000 0.000 0.312 235 V C -0.268 175.906 176.094 0.133 0.000 1.115 235 V CA -0.882 61.360 62.300 -0.098 0.000 0.998 235 V CB 1.818 33.434 31.823 -0.346 0.000 1.042 235 V HN 0.629 nan 8.190 nan 0.000 0.433 236 H N 0.787 119.890 119.070 0.054 0.000 2.505 236 H HA 0.826 5.382 4.556 -0.000 0.000 0.355 236 H C 0.488 175.878 175.328 0.104 0.000 1.179 236 H CA -0.129 55.969 56.048 0.084 0.000 1.343 236 H CB 1.918 31.817 29.762 0.229 0.000 1.501 236 H HN 1.259 nan 8.280 nan 0.000 0.569 237 G N 0.452 109.291 108.800 0.064 0.000 2.317 237 G HA2 0.318 4.278 3.960 -0.000 0.000 0.293 237 G HA3 0.318 4.278 3.960 -0.000 0.000 0.293 237 G C -2.229 172.327 174.900 -0.574 0.000 1.287 237 G CA -0.786 44.199 45.100 -0.192 0.000 0.850 237 G HN 0.540 nan 8.290 nan 0.000 0.515 238 F N -0.800 118.763 119.950 -0.644 0.000 2.703 238 F HA 0.728 5.255 4.527 -0.000 0.000 0.308 238 F C -1.668 173.970 175.800 -0.271 0.000 1.126 238 F CA -1.002 56.654 58.000 -0.572 0.000 0.959 238 F CB 1.574 40.052 39.000 -0.870 0.000 1.297 238 F HN 0.481 nan 8.300 nan 0.000 0.441 239 I N 4.027 123.961 120.570 -1.059 0.000 2.498 239 I HA 0.822 4.991 4.170 -0.000 0.000 0.290 239 I C -0.632 174.934 176.117 -0.918 0.000 1.032 239 I CA -0.508 60.369 61.300 -0.705 0.000 1.073 239 I CB 1.861 39.624 38.000 -0.395 0.000 1.251 239 I HN 0.728 nan 8.210 nan 0.000 0.426 240 A N 3.163 125.697 122.820 -0.477 0.000 2.530 240 A HA 0.575 4.894 4.320 -0.000 0.000 0.288 240 A C -0.083 177.427 177.584 -0.123 0.000 1.172 240 A CA -0.561 51.309 52.037 -0.278 0.000 0.733 240 A CB 0.931 19.874 19.000 -0.096 0.000 1.320 240 A HN 0.782 nan 8.150 nan 0.000 0.419 241 D N -0.274 120.092 120.400 -0.058 0.000 2.218 241 D HA -0.008 4.632 4.640 -0.000 0.000 0.204 241 D C 0.859 177.149 176.300 -0.017 0.000 0.976 241 D CA 1.948 55.929 54.000 -0.031 0.000 0.853 241 D CB -0.395 40.398 40.800 -0.012 0.000 0.939 241 D HN 0.672 nan 8.370 nan 0.000 0.481 242 T N -5.365 109.188 114.554 -0.002 0.000 2.906 242 T HA 0.459 4.809 4.350 -0.000 0.000 0.295 242 T C 0.887 175.601 174.700 0.023 0.000 1.061 242 T CA -0.702 61.404 62.100 0.011 0.000 1.000 242 T CB 1.799 70.683 68.868 0.026 0.000 1.103 242 T HN -0.175 nan 8.240 nan 0.000 0.486 243 T N 1.283 115.851 114.554 0.023 0.000 2.746 243 T HA -0.085 4.264 4.350 -0.000 0.000 0.267 243 T C 1.314 176.064 174.700 0.084 0.000 1.039 243 T CA 1.665 63.789 62.100 0.040 0.000 1.142 243 T CB -0.521 68.361 68.868 0.022 0.000 0.866 243 T HN 0.701 nan 8.240 nan 0.000 0.444 244 D N 0.828 121.274 120.400 0.076 0.000 2.117 244 D HA -0.059 4.581 4.640 -0.000 0.000 0.197 244 D C 2.088 178.464 176.300 0.127 0.000 0.987 244 D CA 1.046 55.104 54.000 0.096 0.000 0.829 244 D CB -0.206 40.635 40.800 0.068 0.000 0.961 244 D HN 0.349 nan 8.370 nan 0.000 0.460 245 K N 0.467 120.936 120.400 0.116 0.000 2.002 245 K HA -0.106 4.213 4.320 -0.000 0.000 0.209 245 K C 2.032 178.775 176.600 0.238 0.000 1.048 245 K CA 1.370 57.745 56.287 0.146 0.000 0.930 245 K CB -0.119 32.449 32.500 0.113 0.000 0.714 245 K HN 0.038 nan 8.250 nan 0.000 0.438 246 A N 0.999 123.960 122.820 0.236 0.000 1.883 246 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 246 A C 2.349 180.228 177.584 0.491 0.000 1.186 246 A CA 2.181 54.452 52.037 0.389 0.000 0.624 246 A CB -1.071 18.031 19.000 0.170 0.000 0.822 246 A HN 0.505 nan 8.150 nan 0.000 0.444 247 A N 1.112 124.167 122.820 0.391 0.000 1.883 247 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 247 A C 1.722 179.542 177.584 0.392 0.000 1.186 247 A CA 2.178 54.530 52.037 0.524 0.000 0.624 247 A CB -0.835 18.427 19.000 0.436 0.000 0.822 247 A HN 0.692 nan 8.150 nan 0.000 0.444 248 D N -0.736 119.815 120.400 0.251 0.000 2.269 248 D HA -0.153 4.487 4.640 -0.000 0.000 0.208 248 D C 1.792 178.174 176.300 0.136 0.000 0.963 248 D CA 1.439 55.532 54.000 0.156 0.000 0.864 248 D CB -0.599 40.266 40.800 0.107 0.000 0.936 248 D HN 0.643 nan 8.370 nan 0.000 0.505 249 Q N -1.191 118.720 119.800 0.185 0.000 2.163 249 Q HA 0.083 4.423 4.340 -0.000 0.000 0.198 249 Q C 1.656 177.661 176.000 0.009 0.000 0.954 249 Q CA 0.566 56.430 55.803 0.101 0.000 0.851 249 Q CB -0.116 28.728 28.738 0.178 0.000 0.928 249 Q HN 0.353 nan 8.270 nan 0.000 0.459 250 F N -0.392 119.506 119.950 -0.086 0.000 2.416 250 F HA -0.131 4.395 4.527 -0.000 0.000 0.296 250 F C 2.039 177.747 175.800 -0.153 0.000 1.099 250 F CA 0.251 58.157 58.000 -0.158 0.000 1.427 250 F CB 0.187 39.236 39.000 0.081 0.000 1.079 250 F HN 0.050 nan 8.300 nan 0.000 0.536 251 Y N 0.812 120.931 120.300 -0.301 0.000 2.053 251 Y HA -0.157 4.392 4.550 -0.000 0.000 0.277 251 Y C 2.391 177.995 175.900 -0.493 0.000 1.159 251 Y CA 1.880 59.529 58.100 -0.751 0.000 1.125 251 Y CB -1.111 36.837 38.460 -0.854 0.000 0.969 251 Y HN 0.036 nan 8.280 nan 0.000 0.492 252 G N -0.009 108.488 108.800 -0.504 0.000 2.511 252 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 252 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 252 G C -0.514 174.102 174.900 -0.474 0.000 1.218 252 G CA 1.196 46.016 45.100 -0.466 0.000 0.788 252 G HN 0.379 nan 8.290 nan 0.000 0.560 253 P HA -0.149 nan 4.420 nan 0.000 0.216 253 P C 1.921 178.951 177.300 -0.450 0.000 1.153 253 P CA 1.561 64.443 63.100 -0.364 0.000 0.858 253 P CB -0.078 31.423 31.700 -0.332 0.000 0.789 254 Q N -0.207 119.195 119.800 -0.664 0.000 2.050 254 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 254 Q C 2.044 177.796 176.000 -0.413 0.000 0.980 254 Q CA 2.102 57.510 55.803 -0.658 0.000 0.840 254 Q CB -0.769 27.381 28.738 -0.979 0.000 0.898 254 Q HN 0.090 nan 8.270 nan 0.000 0.424 255 A N 1.225 123.712 122.820 -0.556 0.000 1.908 255 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 255 A C 1.853 179.279 177.584 -0.263 0.000 1.181 255 A CA 1.824 53.590 52.037 -0.453 0.000 0.627 255 A CB -0.639 17.875 19.000 -0.810 0.000 0.818 255 A HN 0.599 nan 8.150 nan 0.000 0.445 256 E N -0.185 119.850 120.200 -0.274 0.000 2.070 256 E HA -0.117 4.233 4.350 -0.000 0.000 0.197 256 E C 0.829 177.356 176.600 -0.122 0.000 1.004 256 E CA 1.123 57.416 56.400 -0.179 0.000 0.805 256 E CB -0.501 29.090 29.700 -0.180 0.000 0.744 256 E HN 0.450 nan 8.360 nan 0.000 0.451 260 R N 1.460 121.933 120.500 -0.044 0.000 2.073 260 R HA 0.166 4.506 4.340 -0.000 0.000 0.234 260 R C 1.916 178.170 176.300 -0.076 0.000 1.134 260 R CA 1.454 57.526 56.100 -0.047 0.000 0.952 260 R CB -0.265 30.023 30.300 -0.019 0.000 0.850 260 R HN 0.167 nan 8.270 nan 0.000 0.433 261 I N 0.002 120.534 120.570 -0.063 0.000 2.163 261 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 261 I C 2.450 178.287 176.117 -0.466 0.000 1.085 261 I CA 1.594 62.792 61.300 -0.170 0.000 1.347 261 I CB -0.620 37.347 38.000 -0.055 0.000 1.044 261 I HN 0.442 nan 8.210 nan 0.000 0.408 262 G N 0.304 108.816 108.800 -0.480 0.000 2.440 262 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 262 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 262 G C 1.807 176.341 174.900 -0.609 0.000 1.154 262 G CA 0.596 45.204 45.100 -0.820 0.000 0.767 262 G HN 0.273 nan 8.290 nan 0.000 0.552 263 R N 0.286 120.602 120.500 -0.306 0.000 2.083 263 R HA -0.077 4.263 4.340 -0.000 0.000 0.237 263 R C 2.530 178.695 176.300 -0.224 0.000 1.137 263 R CA 1.668 57.648 56.100 -0.201 0.000 0.951 263 R CB -0.215 30.016 30.300 -0.116 0.000 0.851 263 R HN 0.470 nan 8.270 nan 0.000 0.434 264 E N -0.780 119.274 120.200 -0.244 0.000 2.427 264 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 264 E C 1.517 177.952 176.600 -0.275 0.000 1.028 264 E CA 0.478 56.758 56.400 -0.200 0.000 0.864 264 E CB 0.197 29.819 29.700 -0.130 0.000 0.813 264 E HN 0.115 nan 8.360 nan 0.000 0.514 265 R N -0.523 119.676 120.500 -0.501 0.000 2.437 265 R HA 0.112 4.452 4.340 -0.000 0.000 0.257 265 R C 0.504 176.462 176.300 -0.570 0.000 0.927 265 R CA 0.584 56.346 56.100 -0.563 0.000 1.078 265 R CB 0.741 30.555 30.300 -0.809 0.000 1.161 265 R HN 0.175 nan 8.270 nan 0.000 0.529 266 G N 0.756 109.281 108.800 -0.460 0.000 2.149 266 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.235 266 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.235 266 G C -0.519 174.375 174.900 -0.010 0.000 1.018 266 G CA 0.326 45.323 45.100 -0.172 0.000 0.728 266 G HN 0.252 nan 8.290 nan 0.000 0.508 267 W N -0.419 120.885 121.300 0.007 0.000 2.882 267 W HA 0.780 5.440 4.660 -0.000 0.000 0.345 267 W C 0.689 177.215 176.519 0.012 0.000 1.125 267 W CA -1.871 55.483 57.345 0.014 0.000 1.167 267 W CB 0.418 29.892 29.460 0.024 0.000 1.431 267 W HN 0.494 nan 8.180 nan 0.000 0.543 268 G N 1.822 110.779 108.800 0.261 0.000 2.651 268 G HA2 0.439 4.399 3.960 -0.000 0.000 0.260 268 G HA3 0.439 4.399 3.960 -0.000 0.000 0.260 268 G C -2.173 172.805 174.900 0.131 0.000 1.216 268 G CA -0.770 44.411 45.100 0.136 0.000 0.913 268 G HN 0.213 nan 8.290 nan 0.000 0.535 269 P HA 0.187 nan 4.420 nan 0.000 0.272 269 P C 0.246 177.564 177.300 0.029 0.000 1.230 269 P CA -0.244 62.883 63.100 0.045 0.000 0.788 269 P CB 0.811 32.518 31.700 0.011 0.000 0.949 270 T N 0.934 115.520 114.554 0.052 0.000 2.754 270 T HA 0.309 4.659 4.350 -0.000 0.000 0.286 270 T C 0.243 174.956 174.700 0.021 0.000 0.997 270 T CA -0.114 62.011 62.100 0.042 0.000 0.982 270 T CB -0.202 68.763 68.868 0.161 0.000 1.027 270 T HN 0.756 nan 8.240 nan 0.000 0.529 271 N N -0.006 118.716 118.700 0.035 0.000 3.157 271 N HA 0.430 5.170 4.740 -0.000 0.000 0.291 271 N C 0.281 175.929 175.510 0.231 0.000 1.515 271 N CA -1.004 52.121 53.050 0.125 0.000 0.807 271 N CB 0.698 39.177 38.487 -0.014 0.000 1.672 271 N HN 0.359 nan 8.380 nan 0.000 0.592 272 R N -0.447 120.061 120.500 0.014 0.000 2.115 272 R HA 0.252 4.592 4.340 -0.000 0.000 0.226 272 R C 1.639 178.016 176.300 0.129 0.000 1.100 272 R CA 1.761 57.767 56.100 -0.156 0.000 0.980 272 R CB -0.955 29.100 30.300 -0.408 0.000 0.875 272 R HN 0.706 nan 8.270 nan 0.000 0.445 273 A N -0.122 122.785 122.820 0.145 0.000 1.877 273 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 273 A C 1.914 179.652 177.584 0.257 0.000 1.186 273 A CA 1.688 53.834 52.037 0.182 0.000 0.620 273 A CB -0.907 18.199 19.000 0.177 0.000 0.822 273 A HN 0.569 nan 8.150 nan 0.000 0.443 274 H N -2.747 116.405 119.070 0.137 0.000 2.353 274 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 274 H C 2.023 177.474 175.328 0.204 0.000 1.090 274 H CA 1.611 57.749 56.048 0.149 0.000 1.327 274 H CB -0.201 29.657 29.762 0.161 0.000 1.383 274 H HN 0.618 nan 8.280 nan 0.000 0.508 275 F N 2.231 122.340 119.950 0.266 0.000 2.113 275 F HA -0.178 4.348 4.527 -0.000 0.000 0.297 275 F C 1.845 177.743 175.800 0.162 0.000 1.103 275 F CA 1.339 59.488 58.000 0.249 0.000 1.248 275 F CB -0.114 39.090 39.000 0.341 0.000 0.999 275 F HN -0.023 nan 8.300 nan 0.000 0.475 276 D N 0.533 121.035 120.400 0.170 0.000 2.144 276 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 276 D C 2.383 178.659 176.300 -0.041 0.000 0.984 276 D CA 1.365 55.377 54.000 0.021 0.000 0.834 276 D CB -0.657 40.194 40.800 0.085 0.000 0.955 276 D HN 0.394 nan 8.370 nan 0.000 0.465 277 A N 1.078 123.897 122.820 -0.002 0.000 1.902 277 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 277 A C 2.318 179.873 177.584 -0.050 0.000 1.181 277 A CA 2.164 54.183 52.037 -0.031 0.000 0.623 277 A CB -0.710 18.265 19.000 -0.041 0.000 0.818 277 A HN 0.233 nan 8.150 nan 0.000 0.443 278 A N 0.617 123.411 122.820 -0.043 0.000 1.972 278 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 278 A C 2.164 179.687 177.584 -0.101 0.000 1.169 278 A CA 1.600 53.616 52.037 -0.035 0.000 0.635 278 A CB -0.464 18.552 19.000 0.027 0.000 0.810 278 A HN 0.722 nan 8.150 nan 0.000 0.446 279 R N -0.387 119.981 120.500 -0.220 0.000 2.297 279 R HA 0.201 4.541 4.340 -0.000 0.000 0.197 279 R C 1.106 177.318 176.300 -0.146 0.000 0.943 279 R CA 0.429 56.394 56.100 -0.224 0.000 1.038 279 R CB -0.627 29.457 30.300 -0.360 0.000 0.957 279 R HN 0.285 nan 8.270 nan 0.000 0.484 280 G N 2.053 110.788 108.800 -0.109 0.000 2.699 280 G HA2 0.110 4.069 3.960 -0.000 0.000 0.246 280 G HA3 0.110 4.069 3.960 -0.000 0.000 0.246 280 G C -1.680 173.175 174.900 -0.075 0.000 1.219 280 G CA -1.132 43.922 45.100 -0.077 0.000 0.866 280 G HN -0.018 nan 8.290 nan 0.000 0.572 281 P HA -0.042 nan 4.420 nan 0.000 0.218 281 P C 1.334 178.645 177.300 0.020 0.000 1.148 281 P CA 0.983 64.061 63.100 -0.038 0.000 0.822 281 P CB 0.329 32.011 31.700 -0.030 0.000 0.784 282 E N -0.863 119.314 120.200 -0.038 0.000 2.472 282 E HA 0.165 4.515 4.350 -0.000 0.000 0.196 282 E C 1.311 177.890 176.600 -0.035 0.000 1.033 282 E CA 0.144 56.465 56.400 -0.132 0.000 0.886 282 E CB -0.378 29.206 29.700 -0.193 0.000 0.944 282 E HN 0.146 nan 8.360 nan 0.000 0.492 283 G N 2.065 110.881 108.800 0.027 0.000 2.599 283 G HA2 0.007 3.966 3.960 -0.000 0.000 0.264 283 G HA3 0.007 3.966 3.960 -0.000 0.000 0.264 283 G C 0.877 175.883 174.900 0.177 0.000 1.200 283 G CA -0.282 44.855 45.100 0.063 0.000 0.896 283 G HN 0.161 nan 8.290 nan 0.000 0.536 284 N N -0.397 118.424 118.700 0.201 0.000 2.396 284 N HA -0.067 4.673 4.740 -0.000 0.000 0.180 284 N C 0.548 176.256 175.510 0.329 0.000 1.028 284 N CA 0.309 53.545 53.050 0.310 0.000 0.893 284 N CB 0.046 38.679 38.487 0.244 0.000 0.967 284 N HN 0.305 nan 8.380 nan 0.000 0.440 285 L N 1.348 122.677 121.223 0.176 0.000 2.281 285 L HA 0.253 4.592 4.340 -0.000 0.000 0.285 285 L C -0.603 176.329 176.870 0.103 0.000 1.074 285 L CA -0.685 54.279 54.840 0.206 0.000 0.817 285 L CB 0.484 42.597 42.059 0.091 0.000 1.168 285 L HN -0.091 nan 8.230 nan 0.000 0.434 286 F N 5.561 125.541 119.950 0.050 0.000 2.384 286 F HA 0.427 4.954 4.527 -0.000 0.000 0.359 286 F C 0.004 175.770 175.800 -0.056 0.000 1.143 286 F CA -0.211 57.807 58.000 0.029 0.000 1.216 286 F CB 0.488 39.576 39.000 0.147 0.000 1.512 286 F HN 0.263 nan 8.300 nan 0.000 0.573 287 L N 2.256 123.475 121.223 -0.007 0.000 2.455 287 L HA 0.968 5.307 4.340 -0.000 0.000 0.264 287 L C -0.262 176.583 176.870 -0.041 0.000 0.968 287 L CA 0.008 54.825 54.840 -0.039 0.000 0.827 287 L CB 1.915 43.963 42.059 -0.020 0.000 1.317 287 L HN 0.588 nan 8.230 nan 0.000 0.407 288 G N 2.915 111.686 108.800 -0.048 0.000 2.339 288 G HA2 0.057 4.017 3.960 -0.000 0.000 0.275 288 G HA3 0.057 4.017 3.960 -0.000 0.000 0.275 288 G C -1.406 173.452 174.900 -0.070 0.000 1.323 288 G CA -0.272 44.809 45.100 -0.032 0.000 0.927 288 G HN 0.912 nan 8.290 nan 0.000 0.486 289 E N 0.477 120.650 120.200 -0.046 0.000 2.408 289 E HA 0.373 4.723 4.350 -0.000 0.000 0.259 289 E C -1.676 174.891 176.600 -0.056 0.000 1.110 289 E CA -0.704 55.664 56.400 -0.053 0.000 0.929 289 E CB 1.227 30.910 29.700 -0.029 0.000 0.971 289 E HN 0.088 nan 8.360 nan 0.000 0.438 290 P HA -0.239 nan 4.420 nan 0.000 0.216 290 P C 1.139 178.424 177.300 -0.024 0.000 1.153 290 P CA 1.769 64.849 63.100 -0.035 0.000 0.858 290 P CB 0.110 31.797 31.700 -0.022 0.000 0.789 291 E N -0.822 119.364 120.200 -0.023 0.000 2.058 291 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 291 E C 1.871 178.456 176.600 -0.025 0.000 0.997 291 E CA 0.973 57.360 56.400 -0.021 0.000 0.801 291 E CB -0.617 29.073 29.700 -0.018 0.000 0.746 291 E HN 0.021 nan 8.360 nan 0.000 0.450 292 L N 0.002 121.207 121.223 -0.030 0.000 2.027 292 L HA -0.146 4.194 4.340 -0.000 0.000 0.206 292 L C 2.252 179.095 176.870 -0.045 0.000 1.074 292 L CA 1.273 56.090 54.840 -0.037 0.000 0.745 292 L CB -0.316 41.719 42.059 -0.040 0.000 0.898 292 L HN 0.046 nan 8.230 nan 0.000 0.433 293 V N 0.024 119.915 119.914 -0.038 0.000 2.343 293 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 293 V C 2.790 178.877 176.094 -0.012 0.000 1.051 293 V CA 1.603 63.895 62.300 -0.014 0.000 1.036 293 V CB -1.450 30.363 31.823 -0.017 0.000 0.654 293 V HN 0.595 nan 8.190 nan 0.000 0.451 294 A N -0.544 122.261 122.820 -0.024 0.000 1.883 294 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 294 A C 2.309 179.868 177.584 -0.041 0.000 1.186 294 A CA 2.141 54.156 52.037 -0.037 0.000 0.624 294 A CB -0.590 18.394 19.000 -0.025 0.000 0.822 294 A HN 0.595 nan 8.150 nan 0.000 0.444 295 E N -0.393 119.788 120.200 -0.031 0.000 2.058 295 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 295 E C 2.119 178.707 176.600 -0.019 0.000 0.997 295 E CA 1.733 58.119 56.400 -0.023 0.000 0.801 295 E CB -0.137 29.549 29.700 -0.022 0.000 0.746 295 E HN 0.632 nan 8.360 nan 0.000 0.450 296 K N 0.302 120.676 120.400 -0.042 0.000 2.097 296 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 296 K C 2.188 178.818 176.600 0.051 0.000 1.049 296 K CA 1.079 57.320 56.287 -0.075 0.000 0.933 296 K CB -0.073 32.250 32.500 -0.296 0.000 0.717 296 K HN 0.131 nan 8.250 nan 0.000 0.442 297 I N 0.763 121.360 120.570 0.045 0.000 2.226 297 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 297 I C 2.095 178.194 176.117 -0.030 0.000 1.100 297 I CA 1.240 62.468 61.300 -0.119 0.000 1.374 297 I CB -0.213 37.495 38.000 -0.486 0.000 1.057 297 I HN 0.175 nan 8.210 nan 0.000 0.413 298 I N 0.391 120.950 120.570 -0.018 0.000 2.226 298 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 298 I C 2.520 178.697 176.117 0.101 0.000 1.100 298 I CA 1.280 62.597 61.300 0.029 0.000 1.374 298 I CB -0.271 37.727 38.000 -0.003 0.000 1.057 298 I HN 0.086 nan 8.210 nan 0.000 0.413 299 K N 1.089 121.537 120.400 0.081 0.000 2.057 299 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 299 K C 2.125 178.810 176.600 0.141 0.000 1.049 299 K CA 1.539 57.891 56.287 0.109 0.000 0.931 299 K CB -0.511 32.060 32.500 0.119 0.000 0.714 299 K HN 0.302 nan 8.250 nan 0.000 0.440 300 A N -0.412 122.471 122.820 0.105 0.000 1.933 300 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 300 A C 2.054 179.737 177.584 0.164 0.000 1.175 300 A CA 2.073 54.144 52.037 0.057 0.000 0.628 300 A CB -0.848 18.191 19.000 0.065 0.000 0.814 300 A HN 0.567 nan 8.150 nan 0.000 0.444 301 H N -0.484 118.661 119.070 0.126 0.000 2.387 301 H HA 0.006 4.562 4.556 -0.000 0.000 0.299 301 H C 2.104 177.492 175.328 0.100 0.000 1.090 301 H CA 1.769 57.901 56.048 0.141 0.000 1.332 301 H CB -0.469 29.344 29.762 0.085 0.000 1.386 301 H HN 0.335 nan 8.280 nan 0.000 0.516 302 G N -0.262 108.592 108.800 0.089 0.000 2.450 302 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 302 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 302 G C 1.659 176.532 174.900 -0.044 0.000 1.130 302 G CA 1.199 46.311 45.100 0.020 0.000 0.760 302 G HN 0.390 nan 8.290 nan 0.000 0.557 303 V N -0.556 119.312 119.914 -0.078 0.000 2.426 303 V HA 0.133 4.253 4.120 -0.000 0.000 0.242 303 V C 2.260 178.298 176.094 -0.093 0.000 1.036 303 V CA 1.184 63.381 62.300 -0.172 0.000 1.044 303 V CB -0.419 31.180 31.823 -0.374 0.000 0.688 303 V HN 0.403 nan 8.190 nan 0.000 0.462 304 F N -0.835 119.231 119.950 0.193 0.000 2.582 304 F HA 0.229 4.756 4.527 -0.000 0.000 0.290 304 F C 1.244 177.051 175.800 0.010 0.000 1.115 304 F CA -0.176 57.983 58.000 0.265 0.000 1.445 304 F CB 0.274 39.521 39.000 0.412 0.000 1.126 304 F HN -0.104 nan 8.300 nan 0.000 0.574 305 K N 1.706 122.068 120.400 -0.064 0.000 3.035 305 K HA -0.243 4.077 4.320 -0.000 0.000 0.262 305 K C -0.744 175.815 176.600 -0.069 0.000 1.024 305 K CA 0.765 56.857 56.287 -0.325 0.000 0.748 305 K CB -2.448 29.948 32.500 -0.172 0.000 1.247 305 K HN 0.707 nan 8.250 nan 0.000 0.482 306 N N -0.236 118.513 118.700 0.081 0.000 2.492 306 N HA 0.089 4.829 4.740 -0.000 0.000 0.260 306 N C 0.349 175.992 175.510 0.223 0.000 1.215 306 N CA -0.360 52.749 53.050 0.098 0.000 0.923 306 N CB 0.771 39.358 38.487 0.166 0.000 1.092 306 N HN -0.054 nan 8.380 nan 0.000 0.448 307 D N -0.242 120.255 120.400 0.162 0.000 2.333 307 D HA -0.015 4.624 4.640 -0.000 0.000 0.208 307 D C 0.246 176.652 176.300 0.175 0.000 0.984 307 D CA 0.778 54.887 54.000 0.183 0.000 0.873 307 D CB 0.302 41.214 40.800 0.186 0.000 0.935 307 D HN 0.585 nan 8.370 nan 0.000 0.521 308 R N -0.158 120.444 120.500 0.170 0.000 2.698 308 R HA 0.385 4.725 4.340 -0.000 0.000 0.275 308 R C -2.156 174.217 176.300 0.122 0.000 1.001 308 R CA -0.621 55.540 56.100 0.101 0.000 0.896 308 R CB 1.754 32.042 30.300 -0.020 0.000 1.218 308 R HN -0.146 nan 8.270 nan 0.000 0.462 309 F N 5.090 124.999 119.950 -0.068 0.000 2.562 309 F HA 0.489 5.015 4.527 -0.000 0.000 0.319 309 F C -1.872 173.877 175.800 -0.085 0.000 1.154 309 F CA -0.612 57.333 58.000 -0.092 0.000 0.931 309 F CB 1.328 40.295 39.000 -0.054 0.000 1.198 309 F HN 0.264 nan 8.300 nan 0.000 0.444 310 L N 7.099 127.928 121.223 -0.657 0.000 2.341 310 L HA 0.563 4.903 4.340 -0.000 0.000 0.278 310 L C -1.388 175.192 176.870 -0.484 0.000 1.005 310 L CA -1.195 53.393 54.840 -0.420 0.000 0.818 310 L CB 1.936 43.756 42.059 -0.399 0.000 1.259 310 L HN 0.569 nan 8.230 nan 0.000 0.418 311 L N 3.575 124.654 121.223 -0.239 0.000 2.341 311 L HA 0.475 4.815 4.340 -0.000 0.000 0.278 311 L C -0.318 176.377 176.870 -0.291 0.000 1.005 311 L CA 0.177 54.833 54.840 -0.307 0.000 0.818 311 L CB 1.779 43.620 42.059 -0.362 0.000 1.259 311 L HN 0.664 nan 8.230 nan 0.000 0.418 315 I N -0.618 119.898 120.570 -0.091 0.000 2.892 315 I HA 0.946 5.116 4.170 -0.000 0.000 0.306 315 I C 0.965 176.999 176.117 -0.138 0.000 1.078 315 I CA -0.213 60.998 61.300 -0.148 0.000 1.032 315 I CB 1.890 39.746 38.000 -0.240 0.000 1.229 315 I HN 1.563 nan 8.210 nan 0.000 0.435 316 G N 3.604 112.335 108.800 -0.116 0.000 2.632 316 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.322 316 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.322 316 G C -0.117 174.713 174.900 -0.117 0.000 1.326 316 G CA 0.799 45.817 45.100 -0.136 0.000 0.986 316 G HN 0.797 nan 8.290 nan 0.000 0.541 320 H N 2.103 121.188 119.070 0.024 0.000 2.353 320 H HA -0.188 4.368 4.556 -0.000 0.000 0.298 320 H C 1.514 176.882 175.328 0.066 0.000 1.103 320 H CA 2.767 58.842 56.048 0.044 0.000 1.293 320 H CB 0.308 30.089 29.762 0.032 0.000 1.372 320 H HN 0.559 nan 8.280 nan 0.000 0.501 321 D N -0.140 120.266 120.400 0.008 0.000 2.144 321 D HA -0.194 4.446 4.640 -0.000 0.000 0.199 321 D C 1.834 178.136 176.300 0.004 0.000 0.984 321 D CA 1.385 55.359 54.000 -0.044 0.000 0.834 321 D CB -0.459 40.354 40.800 0.022 0.000 0.955 321 D HN 0.579 nan 8.370 nan 0.000 0.465 322 Q N -0.198 119.647 119.800 0.075 0.000 2.079 322 Q HA -0.008 4.332 4.340 -0.000 0.000 0.200 322 Q C 1.159 177.334 176.000 0.292 0.000 0.974 322 Q CA 0.278 56.200 55.803 0.199 0.000 0.840 322 Q CB 0.227 29.084 28.738 0.200 0.000 0.898 322 Q HN 0.308 nan 8.270 nan 0.000 0.430 326 G N 1.415 110.209 108.800 -0.010 0.000 2.408 326 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.217 326 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.217 326 G C 1.378 176.280 174.900 0.003 0.000 1.150 326 G CA 1.158 46.174 45.100 -0.139 0.000 0.776 326 G HN 0.244 nan 8.290 nan 0.000 0.542 327 I N 0.364 120.987 120.570 0.088 0.000 2.226 327 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 327 I C 2.639 178.828 176.117 0.120 0.000 1.100 327 I CA 1.408 62.805 61.300 0.162 0.000 1.374 327 I CB -0.235 37.864 38.000 0.165 0.000 1.057 327 I HN 0.304 nan 8.210 nan 0.000 0.413 328 E N 1.529 121.766 120.200 0.062 0.000 2.049 328 E HA -0.253 4.097 4.350 -0.000 0.000 0.198 328 E C 2.362 178.982 176.600 0.034 0.000 1.007 328 E CA 1.562 57.983 56.400 0.035 0.000 0.809 328 E CB -0.108 29.601 29.700 0.015 0.000 0.749 328 E HN 0.438 nan 8.360 nan 0.000 0.450 329 L N -0.037 121.199 121.223 0.022 0.000 2.083 329 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 329 L C 2.562 179.481 176.870 0.083 0.000 1.083 329 L CA 1.355 56.203 54.840 0.013 0.000 0.752 329 L CB -0.576 41.454 42.059 -0.049 0.000 0.899 329 L HN 0.348 nan 8.230 nan 0.000 0.433 330 Y N 0.574 120.840 120.300 -0.057 0.000 2.145 330 Y HA -0.227 4.322 4.550 -0.000 0.000 0.286 330 Y C 2.380 178.270 175.900 -0.016 0.000 1.145 330 Y CA 1.115 59.194 58.100 -0.034 0.000 1.148 330 Y CB -0.090 38.358 38.460 -0.019 0.000 0.981 330 Y HN 0.140 nan 8.280 nan 0.000 0.507 331 G N -1.265 107.519 108.800 -0.027 0.000 2.403 331 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 331 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 331 G C 1.518 176.382 174.900 -0.061 0.000 1.154 331 G CA 1.355 46.385 45.100 -0.118 0.000 0.784 331 G HN 0.501 nan 8.290 nan 0.000 0.538 332 T N -3.021 111.522 114.554 -0.019 0.000 3.037 332 T HA 0.286 4.636 4.350 -0.000 0.000 0.251 332 T C 1.927 176.621 174.700 -0.010 0.000 1.079 332 T CA 0.531 62.621 62.100 -0.015 0.000 1.067 332 T CB 0.336 69.199 68.868 -0.008 0.000 0.948 332 T HN 0.102 nan 8.240 nan 0.000 0.496 333 K N 0.510 120.911 120.400 0.002 0.000 2.410 333 K HA 0.377 4.697 4.320 -0.000 0.000 0.204 333 K C 2.192 178.798 176.600 0.010 0.000 1.268 333 K CA 0.509 56.797 56.287 0.002 0.000 0.896 333 K CB -0.457 32.042 32.500 -0.000 0.000 1.401 333 K HN 0.197 nan 8.250 nan 0.000 0.479 334 V N 2.514 122.456 119.914 0.046 0.000 2.270 334 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 334 V C 2.521 178.633 176.094 0.029 0.000 1.043 334 V CA 2.294 64.637 62.300 0.072 0.000 1.014 334 V CB -0.839 31.109 31.823 0.209 0.000 0.645 334 V HN 0.300 nan 8.190 nan 0.000 0.447 335 A N 0.598 123.414 122.820 -0.007 0.000 1.883 335 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 335 A C 0.562 178.113 177.584 -0.055 0.000 1.186 335 A CA 2.181 54.175 52.037 -0.071 0.000 0.624 335 A CB -1.953 16.950 19.000 -0.162 0.000 0.822 335 A HN 0.545 nan 8.150 nan 0.000 0.444 336 P HA -0.110 nan 4.420 nan 0.000 0.218 336 P C 1.447 178.727 177.300 -0.032 0.000 1.149 336 P CA 0.770 63.849 63.100 -0.036 0.000 0.817 336 P CB -0.102 31.581 31.700 -0.028 0.000 0.785 337 L N -1.314 119.892 121.223 -0.028 0.000 2.005 337 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 337 L C 2.367 179.213 176.870 -0.040 0.000 1.072 337 L CA 1.390 56.213 54.840 -0.028 0.000 0.744 337 L CB -1.172 40.874 42.059 -0.022 0.000 0.895 337 L HN -0.136 nan 8.230 nan 0.000 0.433 338 V N -0.061 119.823 119.914 -0.050 0.000 2.255 338 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 338 V C 2.591 178.639 176.094 -0.076 0.000 1.051 338 V CA 1.922 64.178 62.300 -0.073 0.000 1.018 338 V CB -0.688 31.080 31.823 -0.091 0.000 0.641 338 V HN 0.403 nan 8.190 nan 0.000 0.445 339 R N 0.605 121.066 120.500 -0.065 0.000 2.105 339 R HA -0.230 4.110 4.340 -0.000 0.000 0.239 339 R C 2.339 178.609 176.300 -0.050 0.000 1.135 339 R CA 1.927 57.992 56.100 -0.059 0.000 0.967 339 R CB -0.363 29.907 30.300 -0.049 0.000 0.861 339 R HN 0.733 nan 8.270 nan 0.000 0.442 340 K N 0.315 120.690 120.400 -0.042 0.000 2.167 340 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 340 K C 1.882 178.461 176.600 -0.035 0.000 1.052 340 K CA 1.581 57.848 56.287 -0.033 0.000 0.956 340 K CB 0.046 32.531 32.500 -0.026 0.000 0.735 340 K HN -0.025 nan 8.250 nan 0.000 0.451 341 E N 1.297 121.472 120.200 -0.043 0.000 2.107 341 E HA -0.008 4.342 4.350 -0.000 0.000 0.191 341 E C 0.705 177.273 176.600 -0.054 0.000 0.982 341 E CA 0.877 57.253 56.400 -0.040 0.000 0.809 341 E CB 0.027 29.704 29.700 -0.039 0.000 0.756 341 E HN 0.426 nan 8.360 nan 0.000 0.459 342 L N 1.253 122.423 121.223 -0.088 0.000 2.990 342 L HA 0.357 4.697 4.340 -0.000 0.000 0.231 342 L C -0.258 176.565 176.870 -0.078 0.000 1.341 342 L CA -0.332 54.434 54.840 -0.124 0.000 1.208 342 L CB 0.154 42.058 42.059 -0.259 0.000 1.571 342 L HN -0.010 nan 8.230 nan 0.000 0.453 343 T N 0.000 114.528 114.554 -0.044 0.000 3.816 343 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 343 T CA 0.000 62.085 62.100 -0.026 0.000 1.349 343 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 343 T HN 0.000 nan 8.240 nan 0.000 0.658