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 2o7u_1_B DATA FIRST_RESID 3 DATA SEQUENCE DKTVRWcAVS EHEATKcQSF RDHMKSVIPS DGPSVAcVKK ASYLDcIRAI DATA SEQUENCE AANEADAVTL DAGLVYDAYL APNNLKPVVA EFYGSKEDPQ TFYYAVAVVK DATA SEQUENCE KDSGFQMNQL RGKKScHTGL GRSAGWNIPI GLLYcDLPEP RKPLEKAVAN DATA SEQUENCE FFSGScAPcA DGTDFPQLcQ LcPGcGcSTL NQYFGYSGAF KcLKDGAGDV DATA SEQUENCE AFVEHSTIFE NLANKADRDQ YELLcLDNTR KPVDEYKDcH LAQVPSHTVV DATA SEQUENCE ARSMGGKEDL IWELLNQAQE HFGKDKSKEF QLFSSPHGKD LLFEDSAHGF DATA SEQUENCE LKVPPRMDAK MYLGYEYVTA IRNLREGTc 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.305 176.300 0.008 0.000 2.045 3 D CA 0.000 54.002 54.000 0.003 0.000 0.868 3 D CB 0.000 40.801 40.800 0.001 0.000 0.688 4 K N 1.124 121.529 120.400 0.009 0.000 2.686 4 K HA 0.198 4.518 4.320 0.000 0.000 0.244 4 K C -0.213 176.394 176.600 0.012 0.000 1.262 4 K CA 0.397 56.693 56.287 0.015 0.000 1.199 4 K CB 0.217 32.728 32.500 0.018 0.000 1.428 4 K HN 0.056 nan 8.250 nan 0.000 0.247 5 T N 0.500 115.061 114.554 0.012 0.000 2.840 5 T HA 0.215 4.565 4.350 0.000 0.000 0.287 5 T C -0.298 174.417 174.700 0.024 0.000 0.991 5 T CA -0.707 61.398 62.100 0.007 0.000 0.964 5 T CB 1.666 70.531 68.868 -0.005 0.000 0.954 5 T HN -0.058 nan 8.240 nan 0.000 0.438 6 V N 4.867 124.807 119.914 0.044 0.000 2.408 6 V HA 0.328 4.448 4.120 0.000 0.000 0.267 6 V C 0.501 176.652 176.094 0.096 0.000 1.047 6 V CA -0.732 61.617 62.300 0.083 0.000 0.937 6 V CB 0.314 32.235 31.823 0.163 0.000 0.999 6 V HN 0.712 nan 8.190 nan 0.000 0.472 7 R N 4.842 125.382 120.500 0.067 0.000 2.205 7 R HA 0.229 4.569 4.340 0.000 0.000 0.342 7 R C -0.493 175.871 176.300 0.107 0.000 1.058 7 R CA -0.348 55.798 56.100 0.077 0.000 0.904 7 R CB 0.937 31.254 30.300 0.029 0.000 1.089 7 R HN 0.727 nan 8.270 nan 0.000 0.471 8 W N 4.365 125.680 121.300 0.026 0.000 2.272 8 W HA 0.173 4.833 4.660 0.000 0.000 0.318 8 W C -0.412 176.131 176.519 0.040 0.000 1.255 8 W CA -1.088 56.292 57.345 0.059 0.000 1.200 8 W CB 1.403 30.931 29.460 0.114 0.000 1.170 8 W HN 0.465 nan 8.180 nan 0.000 0.549 9 c N 6.590 125.168 118.600 -0.038 0.000 2.256 9 c HA 0.618 5.188 4.570 0.000 0.000 0.333 9 c C 0.549 174.793 174.090 0.256 0.000 1.183 9 c CA -0.388 55.984 56.329 0.072 0.000 1.692 9 c CB -1.444 41.036 42.510 -0.050 0.000 2.274 9 c HN 0.542 nan 8.230 nan 0.000 0.509 10 A N 5.765 128.726 122.820 0.235 0.000 2.309 10 A HA 0.509 4.829 4.320 0.000 0.000 0.290 10 A C -0.025 177.623 177.584 0.105 0.000 1.206 10 A CA -0.214 51.937 52.037 0.190 0.000 0.850 10 A CB 0.356 19.444 19.000 0.147 0.000 1.118 10 A HN 0.834 nan 8.150 nan 0.000 0.523 11 V N 3.791 123.769 119.914 0.106 0.000 2.313 11 V HA 0.426 4.546 4.120 0.000 0.000 0.252 11 V C 0.728 176.828 176.094 0.010 0.000 1.112 11 V CA 1.107 63.436 62.300 0.050 0.000 0.984 11 V CB -1.252 30.612 31.823 0.068 0.000 1.157 11 V HN 1.330 nan 8.190 nan 0.000 0.493 12 S N 3.053 118.739 115.700 -0.023 0.000 4.064 12 S HA -0.151 4.319 4.470 0.000 0.000 0.651 12 S C 1.283 175.824 174.600 -0.099 0.000 1.268 12 S CA 0.235 58.387 58.200 -0.081 0.000 1.421 12 S CB -0.259 62.861 63.200 -0.133 0.000 0.335 12 S HN 0.808 nan 8.310 nan 0.000 1.550 13 E N 0.519 120.608 120.200 -0.185 0.000 2.114 13 E HA -0.220 4.130 4.350 0.000 0.000 0.199 13 E C 1.609 178.128 176.600 -0.135 0.000 1.008 13 E CA 2.512 58.798 56.400 -0.189 0.000 0.810 13 E CB -0.490 29.062 29.700 -0.246 0.000 0.739 13 E HN 0.817 nan 8.360 nan 0.000 0.456 14 H N 0.497 119.566 119.070 -0.003 0.000 2.268 14 H HA 0.024 4.580 4.556 0.000 0.000 0.304 14 H C 2.280 177.627 175.328 0.032 0.000 1.064 14 H CA 0.959 57.015 56.048 0.013 0.000 1.316 14 H CB -0.081 29.719 29.762 0.064 0.000 1.386 14 H HN 0.136 nan 8.280 nan 0.000 0.496 15 E N 0.816 121.128 120.200 0.186 0.000 2.136 15 E HA -0.322 4.028 4.350 0.000 0.000 0.208 15 E C 2.464 179.123 176.600 0.098 0.000 1.035 15 E CA 0.946 57.425 56.400 0.132 0.000 0.838 15 E CB -0.238 29.536 29.700 0.123 0.000 0.748 15 E HN 0.512 nan 8.360 nan 0.000 0.459 16 A N 0.780 123.637 122.820 0.061 0.000 1.917 16 A HA -0.227 4.093 4.320 0.000 0.000 0.219 16 A C 2.400 180.003 177.584 0.032 0.000 1.182 16 A CA 2.260 54.322 52.037 0.041 0.000 0.633 16 A CB -0.922 18.080 19.000 0.004 0.000 0.819 16 A HN 0.260 nan 8.150 nan 0.000 0.448 17 T N -0.600 113.951 114.554 -0.005 0.000 2.821 17 T HA -0.111 4.239 4.350 0.000 0.000 0.267 17 T C 1.936 176.685 174.700 0.082 0.000 1.046 17 T CA 1.557 63.619 62.100 -0.064 0.000 1.139 17 T CB -0.149 68.501 68.868 -0.364 0.000 0.871 17 T HN 0.618 nan 8.240 nan 0.000 0.454 18 K N 0.338 120.842 120.400 0.172 0.000 2.026 18 K HA -0.116 4.204 4.320 0.000 0.000 0.208 18 K C 2.657 179.412 176.600 0.258 0.000 1.048 18 K CA 1.288 57.744 56.287 0.282 0.000 0.929 18 K CB -0.617 32.019 32.500 0.226 0.000 0.713 18 K HN 0.327 nan 8.250 nan 0.000 0.439 19 c N 1.188 119.892 118.600 0.174 0.000 2.388 19 c HA -0.157 4.413 4.570 0.000 0.000 0.277 19 c C 2.837 176.983 174.090 0.094 0.000 1.210 19 c CA 1.826 58.256 56.329 0.168 0.000 1.743 19 c CB -0.848 41.739 42.510 0.128 0.000 2.047 19 c HN 0.684 nan 8.230 nan 0.000 0.458 20 Q N 1.146 120.976 119.800 0.050 0.000 2.234 20 Q HA -0.131 4.209 4.340 0.000 0.000 0.206 20 Q C 2.174 178.156 176.000 -0.030 0.000 0.980 20 Q CA 2.648 58.447 55.803 -0.006 0.000 0.869 20 Q CB -0.342 28.389 28.738 -0.011 0.000 0.912 20 Q HN 0.858 nan 8.270 nan 0.000 0.436 21 S N -1.283 114.436 115.700 0.032 0.000 2.486 21 S HA -0.006 4.464 4.470 0.000 0.000 0.220 21 S C 1.665 176.111 174.600 -0.257 0.000 1.011 21 S CA 0.135 58.338 58.200 0.006 0.000 0.921 21 S CB -0.542 62.786 63.200 0.215 0.000 0.785 21 S HN 0.421 nan 8.310 nan 0.000 0.517 22 F N 3.822 123.454 119.950 -0.531 0.000 2.095 22 F HA 0.051 4.578 4.527 0.000 0.000 0.298 22 F C 2.452 177.952 175.800 -0.500 0.000 1.104 22 F CA 1.445 58.913 58.000 -0.887 0.000 1.232 22 F CB -0.997 37.816 39.000 -0.312 0.000 0.987 22 F HN 0.265 nan 8.300 nan 0.000 0.475 23 R N 0.201 120.481 120.500 -0.367 0.000 2.096 23 R HA -0.207 4.134 4.340 0.000 0.000 0.240 23 R C 1.895 178.026 176.300 -0.282 0.000 1.139 23 R CA 2.364 58.243 56.100 -0.369 0.000 0.952 23 R CB -0.631 29.536 30.300 -0.221 0.000 0.854 23 R HN 0.217 nan 8.270 nan 0.000 0.436 24 D N -0.830 119.414 120.400 -0.260 0.000 2.123 24 D HA -0.084 4.556 4.640 0.000 0.000 0.200 24 D C 1.807 177.923 176.300 -0.306 0.000 0.976 24 D CA 1.316 55.152 54.000 -0.272 0.000 0.831 24 D CB -0.216 40.401 40.800 -0.305 0.000 0.974 24 D HN 0.467 nan 8.370 nan 0.000 0.469 25 H N -0.720 118.174 119.070 -0.293 0.000 2.403 25 H HA 0.102 4.658 4.556 0.000 0.000 0.298 25 H C 2.010 177.350 175.328 0.020 0.000 1.059 25 H CA 0.706 56.624 56.048 -0.217 0.000 1.363 25 H CB 0.138 29.549 29.762 -0.585 0.000 1.410 25 H HN -0.005 nan 8.280 nan 0.000 0.528 26 M N 0.424 120.074 119.600 0.082 0.000 2.159 26 M HA -0.161 4.319 4.480 0.000 0.000 0.263 26 M C 2.116 178.420 176.300 0.005 0.000 1.063 26 M CA 1.325 56.714 55.300 0.149 0.000 1.110 26 M CB -0.516 32.090 32.600 0.009 0.000 1.374 26 M HN 0.185 nan 8.290 nan 0.000 0.411 27 K N 0.296 120.659 120.400 -0.062 0.000 2.211 27 K HA -0.140 4.180 4.320 0.000 0.000 0.204 27 K C 2.031 178.601 176.600 -0.049 0.000 1.047 27 K CA 1.805 58.049 56.287 -0.071 0.000 0.935 27 K CB 0.141 32.583 32.500 -0.096 0.000 0.728 27 K HN 0.402 nan 8.250 nan 0.000 0.452 28 S N -1.256 114.427 115.700 -0.029 0.000 2.441 28 S HA -0.002 4.468 4.470 0.000 0.000 0.224 28 S C 1.886 176.476 174.600 -0.017 0.000 1.043 28 S CA 0.290 58.479 58.200 -0.018 0.000 0.948 28 S CB 0.219 63.415 63.200 -0.007 0.000 0.810 28 S HN 0.060 nan 8.310 nan 0.000 0.504 29 V N 0.933 120.834 119.914 -0.022 0.000 2.725 29 V HA 0.325 4.445 4.120 0.000 0.000 0.247 29 V C 0.671 176.620 176.094 -0.241 0.000 1.058 29 V CA 0.627 62.836 62.300 -0.152 0.000 1.080 29 V CB -0.290 31.373 31.823 -0.266 0.000 0.713 29 V HN 0.369 nan 8.190 nan 0.000 0.465 30 I N 1.975 122.442 120.570 -0.173 0.000 2.428 30 I HA 0.291 4.461 4.170 0.000 0.000 0.289 30 I C -1.750 174.330 176.117 -0.061 0.000 1.019 30 I CA -2.317 58.910 61.300 -0.121 0.000 1.351 30 I CB 0.979 38.934 38.000 -0.076 0.000 1.412 30 I HN 0.127 nan 8.210 nan 0.000 0.513 31 P HA 0.022 nan 4.420 nan 0.000 0.270 31 P C 0.666 177.955 177.300 -0.018 0.000 1.223 31 P CA -0.125 62.963 63.100 -0.020 0.000 0.785 31 P CB 0.639 32.335 31.700 -0.006 0.000 0.923 32 S N 1.193 116.884 115.700 -0.015 0.000 2.389 32 S HA -0.226 4.244 4.470 0.000 0.000 0.231 32 S C 1.027 175.620 174.600 -0.012 0.000 1.052 32 S CA 2.267 60.458 58.200 -0.015 0.000 1.053 32 S CB -0.962 62.231 63.200 -0.011 0.000 0.886 32 S HN 0.672 nan 8.310 nan 0.000 0.456 33 D N -0.034 120.363 120.400 -0.006 0.000 2.340 33 D HA 0.295 4.935 4.640 0.000 0.000 0.217 33 D C 0.988 177.290 176.300 0.003 0.000 1.081 33 D CA 0.334 54.334 54.000 -0.001 0.000 0.842 33 D CB -0.596 40.206 40.800 0.004 0.000 0.934 33 D HN 0.408 nan 8.370 nan 0.000 0.511 34 G N 0.998 109.798 108.800 -0.001 0.000 2.553 34 G HA2 0.401 4.361 3.960 0.000 0.000 0.278 34 G HA3 0.401 4.361 3.960 0.000 0.000 0.278 34 G C -2.249 172.652 174.900 0.001 0.000 1.349 34 G CA -1.109 43.993 45.100 0.003 0.000 1.037 34 G HN 0.046 nan 8.290 nan 0.000 0.508 35 P HA 0.243 nan 4.420 nan 0.000 0.276 35 P C -0.408 176.879 177.300 -0.022 0.000 1.230 35 P CA -0.133 62.970 63.100 0.005 0.000 0.776 35 P CB 1.633 33.347 31.700 0.022 0.000 0.888 36 S N 1.676 117.358 115.700 -0.029 0.000 2.690 36 S HA 0.593 5.063 4.470 0.000 0.000 0.291 36 S C -0.852 173.693 174.600 -0.092 0.000 1.138 36 S CA -0.721 57.440 58.200 -0.065 0.000 1.013 36 S CB 0.929 64.101 63.200 -0.047 0.000 1.053 36 S HN 0.310 nan 8.310 nan 0.000 0.539 37 V N 1.879 121.695 119.914 -0.162 0.000 2.760 37 V HA 0.860 4.980 4.120 0.000 0.000 0.309 37 V C -0.463 175.556 176.094 -0.125 0.000 1.077 37 V CA -0.188 62.005 62.300 -0.178 0.000 0.910 37 V CB 1.409 32.956 31.823 -0.460 0.000 1.008 37 V HN 1.171 nan 8.190 nan 0.000 0.424 38 A N 4.926 127.726 122.820 -0.033 0.000 2.380 38 A HA 0.836 5.156 4.320 0.000 0.000 0.315 38 A C -0.787 176.826 177.584 0.048 0.000 1.101 38 A CA -0.471 51.559 52.037 -0.011 0.000 0.771 38 A CB 1.638 20.636 19.000 -0.002 0.000 1.287 38 A HN 0.940 nan 8.150 nan 0.000 0.436 39 c N 1.346 119.969 118.600 0.039 0.000 2.345 39 c HA 0.646 5.216 4.570 0.000 0.000 0.323 39 c C -0.111 174.015 174.090 0.060 0.000 1.276 39 c CA -0.613 55.765 56.329 0.081 0.000 1.543 39 c CB 0.308 42.857 42.510 0.065 0.000 2.211 39 c HN 0.569 nan 8.230 nan 0.000 0.493 40 V N 3.842 123.803 119.914 0.078 0.000 2.384 40 V HA 0.415 4.535 4.120 0.000 0.000 0.287 40 V C 0.085 176.206 176.094 0.045 0.000 1.020 40 V CA -0.555 61.771 62.300 0.042 0.000 0.850 40 V CB 1.363 33.201 31.823 0.026 0.000 0.987 40 V HN 0.813 nan 8.190 nan 0.000 0.436 41 K N 4.783 125.196 120.400 0.021 0.000 2.201 41 K HA 0.543 4.864 4.320 0.000 0.000 0.278 41 K C -0.727 175.869 176.600 -0.007 0.000 1.027 41 K CA -0.626 55.669 56.287 0.012 0.000 0.909 41 K CB 0.777 33.275 32.500 -0.003 0.000 1.062 41 K HN 0.510 nan 8.250 nan 0.000 0.465 42 K N 1.655 122.050 120.400 -0.009 0.000 2.480 42 K HA 0.346 4.667 4.320 0.000 0.000 0.258 42 K C 0.032 176.606 176.600 -0.044 0.000 0.990 42 K CA -0.573 55.696 56.287 -0.030 0.000 0.857 42 K CB 1.799 34.279 32.500 -0.033 0.000 1.384 42 K HN 0.617 nan 8.250 nan 0.000 0.446 43 A N 0.383 123.166 122.820 -0.063 0.000 2.067 43 A HA 0.012 4.332 4.320 0.000 0.000 0.217 43 A C 0.444 177.973 177.584 -0.092 0.000 1.156 43 A CA 1.369 53.359 52.037 -0.079 0.000 0.683 43 A CB -0.125 18.827 19.000 -0.080 0.000 0.808 43 A HN 0.645 nan 8.150 nan 0.000 0.455 44 S N -2.982 112.667 115.700 -0.086 0.000 2.547 44 S HA 0.385 4.855 4.470 0.000 0.000 0.270 44 S C 0.441 175.001 174.600 -0.067 0.000 1.150 44 S CA -0.078 58.074 58.200 -0.080 0.000 0.850 44 S CB 0.104 63.217 63.200 -0.145 0.000 1.118 44 S HN 0.891 nan 8.310 nan 0.000 0.461 45 Y N 1.481 121.782 120.300 0.000 0.000 2.181 45 Y HA -0.131 4.419 4.550 0.000 0.000 0.284 45 Y C 1.701 177.603 175.900 0.002 0.000 1.179 45 Y CA 1.736 59.852 58.100 0.026 0.000 1.179 45 Y CB -0.580 37.921 38.460 0.070 0.000 0.973 45 Y HN 0.542 nan 8.280 nan 0.000 0.519 46 L N 1.085 121.601 121.223 -1.178 0.000 2.141 46 L HA -0.098 4.242 4.340 0.000 0.000 0.209 46 L C 1.618 178.265 176.870 -0.372 0.000 1.094 46 L CA 1.777 56.080 54.840 -0.896 0.000 0.763 46 L CB -0.870 40.633 42.059 -0.926 0.000 0.908 46 L HN 0.235 nan 8.230 nan 0.000 0.437 47 D N -1.337 118.897 120.400 -0.277 0.000 2.149 47 D HA -0.138 4.502 4.640 0.000 0.000 0.201 47 D C 2.320 178.553 176.300 -0.111 0.000 0.972 47 D CA 1.357 55.262 54.000 -0.158 0.000 0.835 47 D CB -0.294 40.434 40.800 -0.121 0.000 0.966 47 D HN 0.382 nan 8.370 nan 0.000 0.476 48 c N 0.594 119.141 118.600 -0.089 0.000 2.413 48 c HA -0.081 4.489 4.570 0.000 0.000 0.277 48 c C 2.820 176.877 174.090 -0.054 0.000 1.265 48 c CA 0.061 56.360 56.329 -0.049 0.000 1.752 48 c CB -0.947 41.564 42.510 0.002 0.000 1.998 48 c HN 0.341 nan 8.230 nan 0.000 0.489 49 I N 0.398 120.933 120.570 -0.058 0.000 2.179 49 I HA -0.209 3.961 4.170 0.000 0.000 0.242 49 I C 2.767 178.847 176.117 -0.062 0.000 1.088 49 I CA 1.518 62.793 61.300 -0.043 0.000 1.357 49 I CB -0.444 37.538 38.000 -0.030 0.000 1.051 49 I HN 0.343 nan 8.210 nan 0.000 0.409 50 R N 0.639 121.090 120.500 -0.081 0.000 2.090 50 R HA -0.041 4.299 4.340 0.000 0.000 0.228 50 R C 2.380 178.643 176.300 -0.061 0.000 1.110 50 R CA 1.310 57.366 56.100 -0.073 0.000 0.973 50 R CB -0.473 29.777 30.300 -0.082 0.000 0.869 50 R HN 0.342 nan 8.270 nan 0.000 0.440 51 A N 1.611 124.395 122.820 -0.061 0.000 1.902 51 A HA -0.126 4.194 4.320 0.000 0.000 0.217 51 A C 2.195 179.749 177.584 -0.051 0.000 1.181 51 A CA 1.094 53.100 52.037 -0.052 0.000 0.623 51 A CB -0.448 18.523 19.000 -0.049 0.000 0.818 51 A HN 0.144 nan 8.150 nan 0.000 0.443 52 I N -0.204 120.331 120.570 -0.059 0.000 2.163 52 I HA -0.303 3.867 4.170 0.000 0.000 0.243 52 I C 2.892 178.981 176.117 -0.048 0.000 1.085 52 I CA 1.243 62.507 61.300 -0.061 0.000 1.347 52 I CB -0.198 37.756 38.000 -0.076 0.000 1.044 52 I HN 0.351 nan 8.210 nan 0.000 0.408 53 A N 0.213 123.005 122.820 -0.045 0.000 2.015 53 A HA 0.023 4.343 4.320 0.000 0.000 0.219 53 A C 2.306 179.869 177.584 -0.036 0.000 1.163 53 A CA 1.424 53.438 52.037 -0.039 0.000 0.646 53 A CB -0.582 18.392 19.000 -0.044 0.000 0.806 53 A HN 0.424 nan 8.150 nan 0.000 0.448 54 A N -1.031 121.765 122.820 -0.039 0.000 2.238 54 A HA 0.237 4.557 4.320 0.000 0.000 0.208 54 A C 0.956 178.522 177.584 -0.030 0.000 1.177 54 A CA 0.802 52.818 52.037 -0.034 0.000 0.804 54 A CB -0.543 18.434 19.000 -0.037 0.000 0.823 54 A HN 0.754 nan 8.150 nan 0.000 0.482 55 N N -0.596 118.086 118.700 -0.031 0.000 2.776 55 N HA -0.177 4.563 4.740 0.000 0.000 0.249 55 N C 0.161 175.656 175.510 -0.025 0.000 1.111 55 N CA 1.430 54.464 53.050 -0.026 0.000 0.711 55 N CB -1.701 36.773 38.487 -0.020 0.000 1.065 55 N HN 0.708 nan 8.380 nan 0.000 0.556 56 E N -1.267 118.916 120.200 -0.029 0.000 2.481 56 E HA 0.478 4.828 4.350 0.000 0.000 0.198 56 E C 0.455 177.039 176.600 -0.027 0.000 1.027 56 E CA 0.557 56.941 56.400 -0.026 0.000 0.900 56 E CB 0.614 30.298 29.700 -0.027 0.000 0.993 56 E HN 0.500 nan 8.360 nan 0.000 0.482 57 A N 0.206 123.004 122.820 -0.037 0.000 2.581 57 A HA 0.389 4.709 4.320 0.000 0.000 0.290 57 A C -0.951 176.592 177.584 -0.067 0.000 1.119 57 A CA -0.704 51.304 52.037 -0.047 0.000 0.670 57 A CB 1.059 20.023 19.000 -0.059 0.000 1.280 57 A HN -0.051 nan 8.150 nan 0.000 0.425 58 D N -0.615 119.728 120.400 -0.095 0.000 2.531 58 D HA 0.439 5.079 4.640 0.000 0.000 0.263 58 D C 0.528 176.709 176.300 -0.200 0.000 1.057 58 D CA 1.394 55.330 54.000 -0.106 0.000 0.909 58 D CB 0.948 41.713 40.800 -0.058 0.000 1.236 58 D HN 0.881 nan 8.370 nan 0.000 0.494 59 A N 0.588 123.181 122.820 -0.378 0.000 2.549 59 A HA 0.656 4.976 4.320 0.000 0.000 0.297 59 A C -1.477 175.494 177.584 -1.021 0.000 1.061 59 A CA -0.616 50.999 52.037 -0.704 0.000 0.690 59 A CB 2.486 20.895 19.000 -0.985 0.000 1.287 59 A HN -0.044 nan 8.150 nan 0.000 0.402 60 V N 0.945 120.410 119.914 -0.749 0.000 3.023 60 V HA 0.612 4.732 4.120 0.000 0.000 0.294 60 V C -0.803 175.281 176.094 -0.017 0.000 1.324 60 V CA -0.272 61.780 62.300 -0.413 0.000 0.979 60 V CB 2.537 34.269 31.823 -0.152 0.000 1.093 60 V HN 1.124 nan 8.190 nan 0.000 0.434 61 T N 7.385 122.107 114.554 0.280 0.000 2.780 61 T HA 0.662 5.012 4.350 0.000 0.000 0.294 61 T C -0.397 174.460 174.700 0.263 0.000 0.949 61 T CA -0.146 62.178 62.100 0.373 0.000 1.074 61 T CB 0.545 69.760 68.868 0.578 0.000 0.910 61 T HN 0.506 nan 8.240 nan 0.000 0.501 62 L N 2.473 123.812 121.223 0.193 0.000 2.381 62 L HA 0.450 4.790 4.340 0.000 0.000 0.268 62 L C 0.516 177.317 176.870 -0.115 0.000 0.997 62 L CA -1.207 53.662 54.840 0.049 0.000 0.818 62 L CB 1.839 43.931 42.059 0.054 0.000 1.310 62 L HN 0.653 nan 8.230 nan 0.000 0.416 63 D N 1.552 121.634 120.400 -0.530 0.000 2.478 63 D HA -0.014 4.626 4.640 0.000 0.000 0.234 63 D C 0.887 177.141 176.300 -0.078 0.000 1.154 63 D CA 0.565 54.095 54.000 -0.783 0.000 0.874 63 D CB 1.751 42.230 40.800 -0.535 0.000 1.198 63 D HN 0.701 nan 8.370 nan 0.000 0.455 64 A N 4.027 126.964 122.820 0.195 0.000 1.892 64 A HA -0.147 4.173 4.320 0.000 0.000 0.218 64 A C 2.159 179.901 177.584 0.263 0.000 1.188 64 A CA 2.212 54.451 52.037 0.337 0.000 0.631 64 A CB -1.270 18.021 19.000 0.485 0.000 0.822 64 A HN 0.770 nan 8.150 nan 0.000 0.447 65 G N -0.210 108.742 108.800 0.253 0.000 2.547 65 G HA2 -0.281 3.679 3.960 0.000 0.000 0.221 65 G HA3 -0.281 3.679 3.960 0.000 0.000 0.221 65 G C 1.523 176.501 174.900 0.130 0.000 1.140 65 G CA 1.292 46.491 45.100 0.164 0.000 0.760 65 G HN 0.463 nan 8.290 nan 0.000 0.583 66 L N 0.084 121.347 121.223 0.067 0.000 2.131 66 L HA -0.031 4.309 4.340 0.000 0.000 0.206 66 L C 3.003 179.950 176.870 0.129 0.000 1.087 66 L CA 0.312 55.178 54.840 0.043 0.000 0.767 66 L CB -0.560 41.407 42.059 -0.154 0.000 0.917 66 L HN 0.094 nan 8.230 nan 0.000 0.441 67 V N -0.374 119.624 119.914 0.140 0.000 2.370 67 V HA -0.364 3.756 4.120 0.000 0.000 0.252 67 V C 2.265 178.487 176.094 0.213 0.000 1.068 67 V CA 2.141 64.538 62.300 0.162 0.000 1.061 67 V CB -0.851 31.078 31.823 0.176 0.000 0.656 67 V HN 0.430 nan 8.190 nan 0.000 0.455 68 Y N 1.421 121.789 120.300 0.113 0.000 2.163 68 Y HA -0.192 4.358 4.550 0.000 0.000 0.288 68 Y C 2.300 178.288 175.900 0.147 0.000 1.136 68 Y CA 1.878 60.062 58.100 0.139 0.000 1.147 68 Y CB -0.449 38.034 38.460 0.038 0.000 0.987 68 Y HN 0.301 nan 8.280 nan 0.000 0.509 69 D N 0.250 120.681 120.400 0.051 0.000 2.133 69 D HA -0.230 4.410 4.640 0.000 0.000 0.195 69 D C 2.231 178.490 176.300 -0.068 0.000 0.997 69 D CA 1.751 55.728 54.000 -0.039 0.000 0.840 69 D CB -0.589 40.278 40.800 0.112 0.000 0.947 69 D HN 0.483 nan 8.370 nan 0.000 0.452 70 A N -0.290 122.547 122.820 0.029 0.000 2.015 70 A HA -0.162 4.158 4.320 0.000 0.000 0.219 70 A C 2.092 179.681 177.584 0.009 0.000 1.163 70 A CA 1.225 53.279 52.037 0.028 0.000 0.646 70 A CB -0.914 18.131 19.000 0.075 0.000 0.806 70 A HN 0.506 nan 8.150 nan 0.000 0.448 71 Y N -0.595 119.644 120.300 -0.101 0.000 2.337 71 Y HA 0.266 4.816 4.550 0.000 0.000 0.293 71 Y C 0.542 176.356 175.900 -0.143 0.000 1.123 71 Y CA -0.333 57.708 58.100 -0.098 0.000 1.201 71 Y CB -0.167 38.254 38.460 -0.065 0.000 1.011 71 Y HN 0.125 nan 8.280 nan 0.000 0.545 72 L N 2.489 123.317 121.223 -0.659 0.000 2.525 72 L HA 0.196 4.536 4.340 0.000 0.000 0.278 72 L C 0.636 177.237 176.870 -0.449 0.000 1.218 72 L CA 0.202 54.597 54.840 -0.743 0.000 0.878 72 L CB -0.094 41.641 42.059 -0.540 0.000 1.127 72 L HN 0.373 nan 8.230 nan 0.000 0.492 73 A N 7.058 129.636 122.820 -0.403 0.000 2.531 73 A HA 0.389 4.709 4.320 0.000 0.000 0.236 73 A C -1.535 175.948 177.584 -0.168 0.000 1.062 73 A CA -0.442 51.456 52.037 -0.233 0.000 0.760 73 A CB -0.437 18.454 19.000 -0.180 0.000 0.995 73 A HN 0.762 nan 8.150 nan 0.000 0.501 74 P HA 0.124 nan 4.420 nan 0.000 0.274 74 P C 0.232 177.478 177.300 -0.089 0.000 1.352 74 P CA 0.046 63.087 63.100 -0.098 0.000 0.947 74 P CB 0.118 31.775 31.700 -0.072 0.000 1.437 75 N N 1.325 119.963 118.700 -0.104 0.000 2.109 75 N HA -0.095 4.646 4.740 0.000 0.000 0.188 75 N C -0.067 175.406 175.510 -0.061 0.000 1.034 75 N CA 0.541 53.544 53.050 -0.079 0.000 0.846 75 N CB -0.567 37.873 38.487 -0.078 0.000 1.010 75 N HN -0.066 nan 8.380 nan 0.000 0.425 76 N N 0.724 119.375 118.700 -0.083 0.000 2.667 76 N HA -0.165 4.575 4.740 0.000 0.000 0.263 76 N C -1.350 174.180 175.510 0.034 0.000 1.038 76 N CA 0.710 53.749 53.050 -0.019 0.000 0.749 76 N CB -1.501 36.979 38.487 -0.012 0.000 0.892 76 N HN 0.330 nan 8.380 nan 0.000 0.546 77 L N -0.279 120.974 121.223 0.049 0.000 2.334 77 L HA 0.452 4.792 4.340 0.000 0.000 0.275 77 L C 0.867 177.787 176.870 0.083 0.000 1.036 77 L CA -0.777 54.092 54.840 0.048 0.000 0.807 77 L CB 1.392 43.464 42.059 0.021 0.000 1.231 77 L HN 0.001 nan 8.230 nan 0.000 0.438 78 K N 2.540 122.968 120.400 0.047 0.000 2.207 78 K HA 0.471 4.791 4.320 0.000 0.000 0.255 78 K C -2.550 174.049 176.600 -0.002 0.000 0.941 78 K CA -1.798 54.508 56.287 0.032 0.000 0.825 78 K CB 1.826 34.337 32.500 0.019 0.000 1.119 78 K HN 0.294 nan 8.250 nan 0.000 0.430 79 P HA 0.030 nan 4.420 nan 0.000 0.275 79 P C -0.042 177.208 177.300 -0.085 0.000 1.227 79 P CA -0.136 62.898 63.100 -0.109 0.000 0.781 79 P CB 1.315 32.827 31.700 -0.314 0.000 0.906 80 V N 2.760 122.648 119.914 -0.044 0.000 3.251 80 V HA 0.096 4.216 4.120 0.000 0.000 0.239 80 V C 0.398 176.517 176.094 0.043 0.000 1.332 80 V CA 0.576 62.876 62.300 -0.000 0.000 1.224 80 V CB 0.959 32.795 31.823 0.022 0.000 1.004 80 V HN 0.282 nan 8.190 nan 0.000 0.464 81 V N 0.793 120.767 119.914 0.099 0.000 2.623 81 V HA 0.814 4.934 4.120 0.000 0.000 0.304 81 V C -0.304 175.938 176.094 0.247 0.000 1.054 81 V CA -0.535 61.890 62.300 0.208 0.000 0.882 81 V CB 1.453 33.453 31.823 0.295 0.000 1.002 81 V HN 0.267 nan 8.190 nan 0.000 0.424 82 A N 3.666 126.666 122.820 0.300 0.000 2.304 82 A HA 0.719 5.039 4.320 0.000 0.000 0.301 82 A C 0.030 177.910 177.584 0.494 0.000 1.132 82 A CA -0.501 51.743 52.037 0.345 0.000 0.819 82 A CB 0.508 19.699 19.000 0.318 0.000 1.094 82 A HN 0.841 nan 8.150 nan 0.000 0.492 83 E N -0.001 120.448 120.200 0.415 0.000 2.390 83 E HA 0.417 4.767 4.350 0.000 0.000 0.261 83 E C -0.901 175.622 176.600 -0.128 0.000 1.076 83 E CA 0.285 56.788 56.400 0.171 0.000 0.905 83 E CB 0.716 30.497 29.700 0.134 0.000 0.984 83 E HN 0.542 nan 8.360 nan 0.000 0.427 84 F N 0.187 119.838 119.950 -0.497 0.000 2.588 84 F HA 0.551 5.078 4.527 0.000 0.000 0.314 84 F C -1.327 174.016 175.800 -0.761 0.000 1.069 84 F CA -0.955 56.651 58.000 -0.657 0.000 0.931 84 F CB 0.612 39.454 39.000 -0.263 0.000 1.260 84 F HN 0.281 nan 8.300 nan 0.000 0.465 85 Y N 0.894 121.217 120.300 0.039 0.000 2.853 85 Y HA 0.807 5.357 4.550 0.000 0.000 0.332 85 Y C 1.451 177.282 175.900 -0.116 0.000 1.229 85 Y CA -0.719 57.299 58.100 -0.136 0.000 1.177 85 Y CB 0.164 38.517 38.460 -0.177 0.000 1.435 85 Y HN 1.013 nan 8.280 nan 0.000 0.659 86 G N 0.371 109.145 108.800 -0.043 0.000 3.274 86 G HA2 -0.198 3.762 3.960 0.000 0.000 0.313 86 G HA3 -0.198 3.762 3.960 0.000 0.000 0.313 86 G C -0.105 174.490 174.900 -0.507 0.000 1.295 86 G CA 0.719 45.715 45.100 -0.174 0.000 1.004 86 G HN 1.401 nan 8.290 nan 0.000 0.614 87 S N -1.415 114.082 115.700 -0.337 0.000 2.615 87 S HA 0.718 5.188 4.470 0.000 0.000 0.269 87 S C 0.303 174.955 174.600 0.087 0.000 1.161 87 S CA 0.250 58.234 58.200 -0.359 0.000 0.817 87 S CB 1.937 65.028 63.200 -0.183 0.000 1.131 87 S HN 0.633 nan 8.310 nan 0.000 0.467 88 K N 0.356 120.859 120.400 0.170 0.000 2.097 88 K HA -0.041 4.279 4.320 0.000 0.000 0.205 88 K C 1.243 177.886 176.600 0.072 0.000 1.050 88 K CA 1.541 57.998 56.287 0.283 0.000 0.938 88 K CB -0.248 32.383 32.500 0.218 0.000 0.718 88 K HN 0.605 nan 8.250 nan 0.000 0.442 89 E N 0.556 120.773 120.200 0.029 0.000 2.268 89 E HA -0.134 4.216 4.350 0.000 0.000 0.195 89 E C -0.167 176.408 176.600 -0.042 0.000 0.995 89 E CA 0.921 57.314 56.400 -0.012 0.000 0.836 89 E CB 0.096 29.790 29.700 -0.010 0.000 0.763 89 E HN 0.181 nan 8.360 nan 0.000 0.491 90 D N -0.700 119.670 120.400 -0.051 0.000 2.668 90 D HA 0.151 4.791 4.640 0.000 0.000 0.247 90 D C -2.828 173.427 176.300 -0.075 0.000 1.268 90 D CA -2.062 51.901 54.000 -0.063 0.000 0.842 90 D CB 0.578 41.355 40.800 -0.038 0.000 1.399 90 D HN -0.227 nan 8.370 nan 0.000 0.530 91 P HA 0.174 nan 4.420 nan 0.000 0.271 91 P C -0.771 176.481 177.300 -0.080 0.000 1.226 91 P CA -0.079 62.840 63.100 -0.302 0.000 0.765 91 P CB 0.723 31.862 31.700 -0.935 0.000 0.835 92 Q N 1.329 121.165 119.800 0.060 0.000 2.347 92 Q HA 0.271 4.611 4.340 0.000 0.000 0.262 92 Q C 0.281 176.309 176.000 0.048 0.000 0.980 92 Q CA -0.256 55.553 55.803 0.009 0.000 0.867 92 Q CB 0.844 29.516 28.738 -0.110 0.000 1.242 92 Q HN 0.447 nan 8.270 nan 0.000 0.453 93 T N 0.497 115.137 114.554 0.143 0.000 3.287 93 T HA 0.377 4.727 4.350 0.000 0.000 0.253 93 T C -0.196 174.711 174.700 0.345 0.000 0.975 93 T CA -0.329 61.891 62.100 0.199 0.000 0.912 93 T CB -0.614 68.366 68.868 0.188 0.000 1.071 93 T HN 0.437 nan 8.240 nan 0.000 0.578 94 F N -0.824 119.266 119.950 0.234 0.000 2.779 94 F HA 0.747 5.274 4.527 0.000 0.000 0.316 94 F C -2.004 173.955 175.800 0.265 0.000 1.164 94 F CA -2.097 55.990 58.000 0.146 0.000 0.924 94 F CB 0.958 39.894 39.000 -0.106 0.000 1.348 94 F HN 0.101 nan 8.300 nan 0.000 0.467 95 Y N -1.372 118.997 120.300 0.115 0.000 2.655 95 Y HA 0.728 5.278 4.550 0.000 0.000 0.336 95 Y C -2.158 173.714 175.900 -0.045 0.000 1.154 95 Y CA -2.357 55.662 58.100 -0.135 0.000 1.055 95 Y CB 0.634 38.998 38.460 -0.160 0.000 1.295 95 Y HN 0.635 nan 8.280 nan 0.000 0.465 96 Y N 1.380 121.900 120.300 0.367 0.000 2.313 96 Y HA 0.652 5.202 4.550 0.000 0.000 0.332 96 Y C 0.397 176.509 175.900 0.353 0.000 1.071 96 Y CA -0.487 57.748 58.100 0.224 0.000 1.169 96 Y CB 1.345 39.825 38.460 0.034 0.000 1.192 96 Y HN 0.842 nan 8.280 nan 0.000 0.487 97 A N 3.759 126.834 122.820 0.425 0.000 2.301 97 A HA 0.731 5.051 4.320 0.000 0.000 0.298 97 A C -0.311 177.511 177.584 0.396 0.000 1.185 97 A CA -0.421 51.857 52.037 0.402 0.000 0.830 97 A CB 0.030 19.209 19.000 0.299 0.000 1.112 97 A HN 0.706 nan 8.150 nan 0.000 0.508 98 V N -1.458 118.668 119.914 0.354 0.000 3.119 98 V HA 0.990 5.110 4.120 0.000 0.000 0.311 98 V C -0.078 176.166 176.094 0.250 0.000 1.259 98 V CA -0.579 61.894 62.300 0.289 0.000 1.067 98 V CB 1.498 33.467 31.823 0.244 0.000 1.123 98 V HN 1.737 nan 8.190 nan 0.000 0.463 99 A N 0.743 123.650 122.820 0.144 0.000 2.410 99 A HA 0.792 5.112 4.320 0.000 0.000 0.289 99 A C -0.797 176.765 177.584 -0.037 0.000 1.200 99 A CA -0.503 51.516 52.037 -0.031 0.000 0.751 99 A CB 1.040 20.005 19.000 -0.059 0.000 1.161 99 A HN 1.172 nan 8.150 nan 0.000 0.459 100 V N 2.840 122.732 119.914 -0.035 0.000 2.567 100 V HA 0.674 4.794 4.120 0.000 0.000 0.289 100 V C 0.363 176.481 176.094 0.040 0.000 1.049 100 V CA -0.199 62.130 62.300 0.048 0.000 0.969 100 V CB 1.162 33.063 31.823 0.129 0.000 0.995 100 V HN 1.125 nan 8.190 nan 0.000 0.471 101 V N 0.927 120.888 119.914 0.078 0.000 3.188 101 V HA 0.652 4.772 4.120 0.000 0.000 0.305 101 V C -0.675 175.432 176.094 0.021 0.000 1.232 101 V CA -1.328 60.991 62.300 0.033 0.000 1.043 101 V CB 2.121 33.865 31.823 -0.133 0.000 1.068 101 V HN 0.645 nan 8.190 nan 0.000 0.439 102 K N 1.251 121.605 120.400 -0.077 0.000 2.237 102 K HA 0.309 4.629 4.320 0.000 0.000 0.270 102 K C -0.168 176.318 176.600 -0.189 0.000 1.015 102 K CA -0.387 55.761 56.287 -0.231 0.000 0.949 102 K CB 1.037 33.407 32.500 -0.216 0.000 0.976 102 K HN 0.735 nan 8.250 nan 0.000 0.472 103 K N 2.370 122.646 120.400 -0.207 0.000 2.416 103 K HA -0.070 4.250 4.320 0.000 0.000 0.283 103 K C -1.032 175.497 176.600 -0.119 0.000 1.037 103 K CA 0.439 56.642 56.287 -0.140 0.000 0.995 103 K CB 0.151 32.580 32.500 -0.119 0.000 0.938 103 K HN 0.523 nan 8.250 nan 0.000 0.475 104 D N 1.943 122.279 120.400 -0.107 0.000 3.830 104 D HA -0.131 4.509 4.640 0.000 0.000 0.247 104 D C -0.475 175.783 176.300 -0.070 0.000 1.073 104 D CA 1.491 55.442 54.000 -0.081 0.000 1.116 104 D CB -1.169 39.594 40.800 -0.062 0.000 0.909 104 D HN 0.568 nan 8.370 nan 0.000 0.418 105 S N -0.225 115.427 115.700 -0.080 0.000 2.967 105 S HA 0.531 5.001 4.470 0.000 0.000 0.236 105 S C 1.167 175.793 174.600 0.045 0.000 0.804 105 S CA 0.546 58.740 58.200 -0.011 0.000 1.223 105 S CB 0.536 63.745 63.200 0.014 0.000 1.268 105 S HN 1.567 nan 8.310 nan 0.000 0.573 106 G N 2.702 111.490 108.800 -0.020 0.000 4.315 106 G HA2 -0.225 3.735 3.960 0.000 0.000 0.280 106 G HA3 -0.225 3.735 3.960 0.000 0.000 0.280 106 G C 0.031 174.939 174.900 0.013 0.000 1.649 106 G CA 0.124 45.256 45.100 0.053 0.000 1.108 106 G HN 1.443 nan 8.290 nan 0.000 0.667 107 F N 2.643 122.594 119.950 0.001 0.000 2.633 107 F HA 0.626 5.153 4.527 0.000 0.000 0.338 107 F C 0.553 176.366 175.800 0.020 0.000 1.206 107 F CA 0.049 58.058 58.000 0.015 0.000 1.378 107 F CB 0.170 39.187 39.000 0.028 0.000 1.116 107 F HN 0.639 nan 8.300 nan 0.000 0.615 108 Q N 1.173 121.055 119.800 0.136 0.000 2.683 108 Q HA 0.299 4.639 4.340 0.000 0.000 0.302 108 Q C 0.800 176.909 176.000 0.181 0.000 1.042 108 Q CA -0.997 54.844 55.803 0.064 0.000 0.773 108 Q CB 1.594 30.354 28.738 0.036 0.000 1.508 108 Q HN 0.848 nan 8.270 nan 0.000 0.459 109 M N 2.274 121.959 119.600 0.142 0.000 2.073 109 M HA -0.216 4.264 4.480 0.000 0.000 0.258 109 M C 1.371 177.782 176.300 0.185 0.000 1.070 109 M CA 2.302 57.713 55.300 0.185 0.000 1.103 109 M CB -0.652 32.030 32.600 0.137 0.000 1.321 109 M HN 0.748 nan 8.290 nan 0.000 0.405 110 N N 0.660 119.440 118.700 0.133 0.000 2.635 110 N HA -0.190 4.550 4.740 0.000 0.000 0.191 110 N C -0.157 175.431 175.510 0.130 0.000 1.155 110 N CA 1.070 54.191 53.050 0.118 0.000 0.927 110 N CB -0.703 37.831 38.487 0.079 0.000 0.976 110 N HN 0.783 nan 8.380 nan 0.000 0.448 111 Q N -0.469 119.428 119.800 0.161 0.000 2.366 111 Q HA 0.320 4.660 4.340 0.000 0.000 0.356 111 Q C -0.212 175.880 176.000 0.154 0.000 0.866 111 Q CA -0.219 55.665 55.803 0.134 0.000 1.109 111 Q CB -0.145 28.663 28.738 0.116 0.000 1.361 111 Q HN 0.123 nan 8.270 nan 0.000 0.404 112 L N 0.822 122.167 121.223 0.204 0.000 2.737 112 L HA 0.307 4.647 4.340 0.000 0.000 0.236 112 L C 0.488 177.362 176.870 0.007 0.000 1.219 112 L CA -0.137 54.847 54.840 0.240 0.000 1.021 112 L CB 0.076 42.434 42.059 0.499 0.000 1.291 112 L HN 0.262 nan 8.230 nan 0.000 0.470 113 R N 0.038 120.376 120.500 -0.270 0.000 2.390 113 R HA 0.361 4.701 4.340 0.000 0.000 0.291 113 R C 1.132 177.229 176.300 -0.338 0.000 1.070 113 R CA 0.726 56.414 56.100 -0.687 0.000 1.014 113 R CB 0.837 30.727 30.300 -0.682 0.000 1.007 113 R HN 0.274 nan 8.270 nan 0.000 0.466 114 G N 2.748 111.364 108.800 -0.307 0.000 2.155 114 G HA2 -0.258 3.702 3.960 0.000 0.000 0.257 114 G HA3 -0.258 3.702 3.960 0.000 0.000 0.257 114 G C -0.223 174.662 174.900 -0.025 0.000 0.983 114 G CA 0.252 45.285 45.100 -0.112 0.000 0.676 114 G HN 0.458 nan 8.290 nan 0.000 0.528 115 K N 0.250 120.682 120.400 0.053 0.000 2.098 115 K HA 0.465 4.786 4.320 0.000 0.000 0.257 115 K C 0.487 177.110 176.600 0.039 0.000 0.999 115 K CA -0.445 55.814 56.287 -0.047 0.000 0.924 115 K CB 1.004 33.354 32.500 -0.251 0.000 1.028 115 K HN 0.273 nan 8.250 nan 0.000 0.466 116 K N 1.077 121.401 120.400 -0.127 0.000 2.201 116 K HA 0.180 4.500 4.320 0.000 0.000 0.278 116 K C -0.071 176.352 176.600 -0.294 0.000 1.027 116 K CA -0.296 55.904 56.287 -0.146 0.000 0.909 116 K CB 1.080 33.517 32.500 -0.105 0.000 1.062 116 K HN 0.692 nan 8.250 nan 0.000 0.465 117 S N 1.101 116.550 115.700 -0.419 0.000 2.513 117 S HA 0.439 4.909 4.470 0.000 0.000 0.299 117 S C -0.516 173.863 174.600 -0.368 0.000 1.087 117 S CA -0.932 56.952 58.200 -0.527 0.000 1.012 117 S CB 0.939 63.523 63.200 -1.028 0.000 1.044 117 S HN 0.597 nan 8.310 nan 0.000 0.485 118 c N 4.956 123.351 118.600 -0.341 0.000 2.251 118 c HA 0.580 5.151 4.570 0.000 0.000 0.323 118 c C 0.260 174.252 174.090 -0.164 0.000 1.241 118 c CA -0.715 55.488 56.329 -0.210 0.000 1.601 118 c CB -1.410 40.983 42.510 -0.195 0.000 2.251 118 c HN 0.855 nan 8.230 nan 0.000 0.488 119 H N 1.314 120.506 119.070 0.205 0.000 2.496 119 H HA 0.258 4.814 4.556 0.000 0.000 0.342 119 H C 1.165 176.586 175.328 0.156 0.000 1.170 119 H CA 0.028 56.237 56.048 0.270 0.000 1.274 119 H CB 1.355 31.341 29.762 0.374 0.000 1.538 119 H HN 0.669 nan 8.280 nan 0.000 0.542 120 T N -0.140 114.543 114.554 0.214 0.000 2.737 120 T HA 0.132 4.482 4.350 0.000 0.000 0.265 120 T C 1.050 175.716 174.700 -0.056 0.000 1.038 120 T CA 0.661 62.740 62.100 -0.034 0.000 1.144 120 T CB 0.030 68.759 68.868 -0.232 0.000 0.866 120 T HN 0.772 nan 8.240 nan 0.000 0.434 121 G N 0.419 109.253 108.800 0.057 0.000 2.556 121 G HA2 0.459 4.419 3.960 0.000 0.000 0.294 121 G HA3 0.459 4.419 3.960 0.000 0.000 0.294 121 G C -1.777 173.092 174.900 -0.051 0.000 1.516 121 G CA -1.056 44.071 45.100 0.046 0.000 0.824 121 G HN 0.411 nan 8.290 nan 0.000 0.535 122 L N 1.824 122.902 121.223 -0.241 0.000 2.562 122 L HA 0.455 4.795 4.340 0.000 0.000 0.271 122 L C 1.540 178.168 176.870 -0.404 0.000 1.167 122 L CA 2.523 56.961 54.840 -0.670 0.000 0.917 122 L CB 0.348 42.060 42.059 -0.578 0.000 1.187 122 L HN 2.080 nan 8.230 nan 0.000 0.482 123 G N 3.569 112.122 108.800 -0.411 0.000 2.258 123 G HA2 -0.251 3.709 3.960 0.000 0.000 0.233 123 G HA3 -0.251 3.709 3.960 0.000 0.000 0.233 123 G C 0.715 175.669 174.900 0.091 0.000 1.006 123 G CA 0.136 45.211 45.100 -0.041 0.000 0.620 123 G HN 0.625 nan 8.290 nan 0.000 0.511 124 R N 1.084 121.621 120.500 0.062 0.000 2.694 124 R HA 0.516 4.857 4.340 0.000 0.000 0.268 124 R C 1.569 178.013 176.300 0.241 0.000 1.061 124 R CA 0.307 56.462 56.100 0.091 0.000 1.133 124 R CB 0.557 30.849 30.300 -0.013 0.000 1.020 124 R HN 0.212 nan 8.270 nan 0.000 0.475 125 S N 1.488 117.354 115.700 0.277 0.000 2.380 125 S HA -0.222 4.248 4.470 0.000 0.000 0.217 125 S C 1.910 176.684 174.600 0.291 0.000 1.036 125 S CA 1.647 60.051 58.200 0.341 0.000 1.050 125 S CB -0.273 63.127 63.200 0.333 0.000 1.016 125 S HN 0.779 nan 8.310 nan 0.000 0.419 126 A N 0.998 124.025 122.820 0.346 0.000 1.897 126 A HA 0.169 4.489 4.320 0.000 0.000 0.215 126 A C 2.264 180.050 177.584 0.337 0.000 1.181 126 A CA 1.594 53.846 52.037 0.357 0.000 0.620 126 A CB -1.247 18.062 19.000 0.515 0.000 0.821 126 A HN 0.546 nan 8.150 nan 0.000 0.443 127 G N -2.758 106.229 108.800 0.313 0.000 2.484 127 G HA2 -0.067 3.893 3.960 0.000 0.000 0.218 127 G HA3 -0.067 3.893 3.960 0.000 0.000 0.218 127 G C 1.220 176.378 174.900 0.430 0.000 1.130 127 G CA 0.967 46.286 45.100 0.366 0.000 0.784 127 G HN 0.636 nan 8.290 nan 0.000 0.543 128 W N -0.486 120.869 121.300 0.091 0.000 5.014 128 W HA 0.080 4.740 4.660 0.000 0.000 0.183 128 W C 1.478 177.991 176.519 -0.009 0.000 1.511 128 W CA 0.117 57.459 57.345 -0.004 0.000 2.181 128 W CB -0.301 29.138 29.460 -0.035 0.000 0.906 128 W HN 0.049 nan 8.180 nan 0.000 0.985 129 N N 1.658 120.504 118.700 0.243 0.000 2.104 129 N HA -0.180 4.560 4.740 0.000 0.000 0.190 129 N C 1.582 177.119 175.510 0.045 0.000 1.024 129 N CA 2.157 55.304 53.050 0.161 0.000 0.853 129 N CB -0.606 38.063 38.487 0.303 0.000 1.008 129 N HN 0.127 nan 8.380 nan 0.000 0.424 130 I N 1.478 122.087 120.570 0.066 0.000 2.130 130 I HA -0.113 4.057 4.170 0.000 0.000 0.234 130 I C -0.651 175.429 176.117 -0.061 0.000 1.067 130 I CA 1.221 62.538 61.300 0.027 0.000 1.339 130 I CB -2.292 35.748 38.000 0.067 0.000 1.073 130 I HN 0.053 nan 8.210 nan 0.000 0.405 131 P HA -0.157 nan 4.420 nan 0.000 0.215 131 P C 1.978 179.075 177.300 -0.338 0.000 1.157 131 P CA 1.624 64.573 63.100 -0.252 0.000 0.868 131 P CB -0.085 31.151 31.700 -0.773 0.000 0.788 132 I N 0.406 120.662 120.570 -0.524 0.000 2.179 132 I HA -0.133 4.037 4.170 0.000 0.000 0.242 132 I C 2.776 178.700 176.117 -0.321 0.000 1.088 132 I CA 1.850 62.797 61.300 -0.588 0.000 1.357 132 I CB -2.419 34.928 38.000 -1.088 0.000 1.051 132 I HN 0.027 nan 8.210 nan 0.000 0.409 133 G N 1.163 109.823 108.800 -0.232 0.000 2.475 133 G HA2 -0.226 3.734 3.960 0.000 0.000 0.220 133 G HA3 -0.226 3.734 3.960 0.000 0.000 0.220 133 G C 1.651 176.508 174.900 -0.071 0.000 1.125 133 G CA 0.295 45.322 45.100 -0.120 0.000 0.755 133 G HN 0.243 nan 8.290 nan 0.000 0.565 134 L N -0.271 120.904 121.223 -0.080 0.000 2.291 134 L HA 0.168 4.508 4.340 0.000 0.000 0.214 134 L C 2.338 179.181 176.870 -0.045 0.000 1.120 134 L CA 1.187 56.004 54.840 -0.038 0.000 0.799 134 L CB -0.420 41.637 42.059 -0.005 0.000 0.925 134 L HN 0.307 nan 8.230 nan 0.000 0.446 135 L N -3.883 117.268 121.223 -0.119 0.000 2.766 135 L HA 0.018 4.358 4.340 0.000 0.000 0.242 135 L C 2.014 178.727 176.870 -0.262 0.000 1.136 135 L CA -0.237 54.477 54.840 -0.211 0.000 0.933 135 L CB -0.548 41.282 42.059 -0.382 0.000 1.241 135 L HN -0.039 nan 8.230 nan 0.000 0.522 136 Y N 1.476 121.610 120.300 -0.278 0.000 2.038 136 Y HA -0.459 4.091 4.550 0.000 0.000 0.266 136 Y C 2.447 178.232 175.900 -0.191 0.000 1.220 136 Y CA 2.291 60.249 58.100 -0.236 0.000 1.107 136 Y CB -0.499 37.865 38.460 -0.160 0.000 0.932 136 Y HN 0.226 nan 8.280 nan 0.000 0.500 137 c N 0.622 119.161 118.600 -0.102 0.000 2.468 137 c HA -0.073 4.498 4.570 0.000 0.000 0.277 137 c C 2.025 176.028 174.090 -0.146 0.000 1.400 137 c CA 0.823 57.060 56.329 -0.153 0.000 1.770 137 c CB -0.935 41.588 42.510 0.023 0.000 1.905 137 c HN 0.612 nan 8.230 nan 0.000 0.519 138 D N 0.805 121.125 120.400 -0.134 0.000 2.348 138 D HA 0.105 4.745 4.640 0.000 0.000 0.211 138 D C 0.840 177.128 176.300 -0.020 0.000 0.998 138 D CA 0.260 54.234 54.000 -0.043 0.000 0.873 138 D CB -0.012 40.807 40.800 0.032 0.000 0.925 138 D HN 0.460 nan 8.370 nan 0.000 0.524 139 L N 2.336 123.396 121.223 -0.272 0.000 2.503 139 L HA 0.052 4.393 4.340 0.000 0.000 0.287 139 L C -1.915 174.927 176.870 -0.047 0.000 1.252 139 L CA -0.990 53.703 54.840 -0.245 0.000 0.835 139 L CB -0.379 41.419 42.059 -0.435 0.000 1.099 139 L HN -0.146 nan 8.230 nan 0.000 0.516 140 P HA 0.158 nan 4.420 nan 0.000 0.284 140 P C -1.071 176.204 177.300 -0.043 0.000 1.253 140 P CA -0.588 62.519 63.100 0.012 0.000 0.800 140 P CB 0.696 32.420 31.700 0.041 0.000 0.961 141 E N 3.551 123.722 120.200 -0.048 0.000 2.398 141 E HA 0.146 4.496 4.350 0.000 0.000 0.263 141 E C -1.620 174.964 176.600 -0.026 0.000 1.046 141 E CA -1.228 55.139 56.400 -0.055 0.000 0.908 141 E CB -0.390 29.284 29.700 -0.044 0.000 0.963 141 E HN 0.456 nan 8.360 nan 0.000 0.431 142 P HA 0.156 nan 4.420 nan 0.000 0.279 142 P C -0.322 176.942 177.300 -0.061 0.000 1.239 142 P CA -0.288 62.793 63.100 -0.032 0.000 0.789 142 P CB 0.797 32.495 31.700 -0.003 0.000 0.933 143 R N 1.217 121.652 120.500 -0.108 0.000 2.363 143 R HA 0.174 4.514 4.340 0.000 0.000 0.236 143 R C 0.599 176.853 176.300 -0.078 0.000 0.966 143 R CA 0.159 56.149 56.100 -0.183 0.000 1.100 143 R CB 0.068 30.118 30.300 -0.416 0.000 1.125 143 R HN 0.429 nan 8.270 nan 0.000 0.514 144 K N 1.299 121.687 120.400 -0.021 0.000 2.535 144 K HA 0.318 4.638 4.320 0.000 0.000 0.251 144 K C -2.727 173.898 176.600 0.041 0.000 0.942 144 K CA -1.915 54.386 56.287 0.024 0.000 0.798 144 K CB 2.061 34.587 32.500 0.043 0.000 1.267 144 K HN -0.198 nan 8.250 nan 0.000 0.434 145 P HA 0.083 nan 4.420 nan 0.000 0.276 145 P C 0.485 177.762 177.300 -0.038 0.000 1.244 145 P CA -0.696 62.424 63.100 0.034 0.000 0.801 145 P CB 0.706 32.458 31.700 0.085 0.000 1.006 146 L N 1.834 123.042 121.223 -0.025 0.000 1.989 146 L HA -0.233 4.107 4.340 0.000 0.000 0.211 146 L C 1.990 178.815 176.870 -0.075 0.000 1.071 146 L CA 2.092 56.933 54.840 0.001 0.000 0.749 146 L CB -1.157 40.977 42.059 0.125 0.000 0.890 146 L HN 0.353 nan 8.230 nan 0.000 0.431 147 E N -0.394 119.639 120.200 -0.277 0.000 2.114 147 E HA -0.303 4.047 4.350 0.000 0.000 0.199 147 E C 2.238 178.578 176.600 -0.434 0.000 1.008 147 E CA 1.811 57.896 56.400 -0.525 0.000 0.810 147 E CB -0.257 28.582 29.700 -1.436 0.000 0.739 147 E HN 0.417 nan 8.360 nan 0.000 0.456 148 K N -0.242 119.915 120.400 -0.405 0.000 2.057 148 K HA -0.091 4.229 4.320 0.000 0.000 0.207 148 K C 2.018 178.637 176.600 0.032 0.000 1.049 148 K CA 1.250 57.540 56.287 0.005 0.000 0.931 148 K CB -0.106 32.480 32.500 0.143 0.000 0.714 148 K HN 0.171 nan 8.250 nan 0.000 0.440 149 A N 0.157 122.965 122.820 -0.020 0.000 1.970 149 A HA -0.042 4.278 4.320 0.000 0.000 0.216 149 A C 2.106 179.680 177.584 -0.017 0.000 1.170 149 A CA 1.036 53.059 52.037 -0.025 0.000 0.645 149 A CB -0.240 18.704 19.000 -0.094 0.000 0.816 149 A HN 0.143 nan 8.150 nan 0.000 0.447 150 V N -0.060 119.847 119.914 -0.012 0.000 2.548 150 V HA -0.181 3.939 4.120 0.000 0.000 0.249 150 V C 2.959 179.178 176.094 0.209 0.000 1.055 150 V CA 1.565 63.884 62.300 0.031 0.000 1.065 150 V CB -1.196 30.683 31.823 0.093 0.000 0.681 150 V HN 0.594 nan 8.190 nan 0.000 0.462 151 A N 1.178 124.115 122.820 0.194 0.000 1.841 151 A HA -0.255 4.065 4.320 0.000 0.000 0.216 151 A C 2.027 179.738 177.584 0.211 0.000 1.199 151 A CA 2.294 54.474 52.037 0.238 0.000 0.621 151 A CB -0.886 18.242 19.000 0.213 0.000 0.835 151 A HN 0.565 nan 8.150 nan 0.000 0.445 152 N N -0.992 117.798 118.700 0.150 0.000 2.272 152 N HA -0.150 4.590 4.740 0.000 0.000 0.185 152 N C 1.236 176.791 175.510 0.075 0.000 1.014 152 N CA 1.399 54.512 53.050 0.105 0.000 0.870 152 N CB -0.624 37.911 38.487 0.080 0.000 0.975 152 N HN 0.562 nan 8.380 nan 0.000 0.433 153 F N -0.104 119.787 119.950 -0.098 0.000 2.259 153 F HA 0.102 4.630 4.527 0.000 0.000 0.298 153 F C 0.445 176.055 175.800 -0.316 0.000 1.088 153 F CA 0.585 58.427 58.000 -0.263 0.000 1.358 153 F CB 0.097 38.833 39.000 -0.439 0.000 1.040 153 F HN -0.212 nan 8.300 nan 0.000 0.505 154 F N -0.632 119.414 119.950 0.159 0.000 2.403 154 F HA 0.273 4.800 4.527 0.000 0.000 0.326 154 F C 1.143 176.954 175.800 0.018 0.000 1.099 154 F CA -0.807 57.234 58.000 0.069 0.000 1.036 154 F CB 0.541 39.643 39.000 0.170 0.000 1.336 154 F HN -0.258 nan 8.300 nan 0.000 0.497 155 S N -0.014 115.818 115.700 0.221 0.000 2.438 155 S HA 0.630 5.101 4.470 0.000 0.000 0.227 155 S C -0.185 174.483 174.600 0.113 0.000 1.265 155 S CA -0.014 58.255 58.200 0.115 0.000 1.265 155 S CB -0.554 62.671 63.200 0.042 0.000 0.987 155 S HN 1.410 nan 8.310 nan 0.000 0.502 156 G N 0.485 109.386 108.800 0.168 0.000 2.697 156 G HA2 0.295 4.255 3.960 0.000 0.000 0.684 156 G HA3 0.295 4.255 3.960 0.000 0.000 0.684 156 G C -0.779 174.188 174.900 0.111 0.000 1.274 156 G CA -0.540 44.638 45.100 0.131 0.000 0.806 156 G HN 0.769 nan 8.290 nan 0.000 0.644 157 S N -1.181 114.599 115.700 0.134 0.000 2.625 157 S HA 0.769 5.239 4.470 0.000 0.000 0.271 157 S C -0.963 173.734 174.600 0.163 0.000 1.161 157 S CA -0.089 58.191 58.200 0.133 0.000 0.820 157 S CB 2.028 65.389 63.200 0.268 0.000 1.137 157 S HN 1.942 nan 8.310 nan 0.000 0.470 158 c N 2.315 121.029 118.600 0.191 0.000 2.344 158 c HA 0.845 5.415 4.570 0.000 0.000 0.326 158 c C -0.316 173.975 174.090 0.335 0.000 1.201 158 c CA -0.213 56.251 56.329 0.226 0.000 1.410 158 c CB -0.964 41.652 42.510 0.176 0.000 2.070 158 c HN 0.902 nan 8.230 nan 0.000 0.445 159 A N 7.951 130.937 122.820 0.276 0.000 2.536 159 A HA 0.681 5.001 4.320 0.000 0.000 0.329 159 A C -2.807 174.849 177.584 0.120 0.000 1.321 159 A CA -1.169 50.989 52.037 0.203 0.000 0.804 159 A CB 0.293 19.324 19.000 0.052 0.000 1.126 159 A HN 0.707 nan 8.150 nan 0.000 0.480 160 P HA 0.228 nan 4.420 nan 0.000 0.265 160 P C 0.466 177.864 177.300 0.163 0.000 1.187 160 P CA 0.396 63.641 63.100 0.241 0.000 0.766 160 P CB 0.262 32.236 31.700 0.458 0.000 0.820 161 c N 0.727 119.413 118.600 0.143 0.000 5.319 161 c HA -0.131 4.439 4.570 0.000 0.000 0.239 161 c C 1.282 175.400 174.090 0.046 0.000 1.472 161 c CA 0.244 56.641 56.329 0.114 0.000 1.403 161 c CB -2.578 40.069 42.510 0.228 0.000 2.126 161 c HN 0.793 nan 8.230 nan 0.000 0.613 162 A N 0.767 123.594 122.820 0.012 0.000 2.386 162 A HA 0.446 4.766 4.320 0.000 0.000 0.246 162 A C 0.328 177.968 177.584 0.092 0.000 1.089 162 A CA 0.827 52.874 52.037 0.016 0.000 0.790 162 A CB 0.140 19.128 19.000 -0.020 0.000 1.042 162 A HN 0.507 nan 8.150 nan 0.000 0.497 163 D N 0.948 121.449 120.400 0.169 0.000 2.422 163 D HA 0.255 4.895 4.640 0.000 0.000 0.227 163 D C 1.435 177.799 176.300 0.106 0.000 1.190 163 D CA 0.660 54.732 54.000 0.120 0.000 0.905 163 D CB 0.596 41.452 40.800 0.095 0.000 1.034 163 D HN 0.525 nan 8.370 nan 0.000 0.507 164 G N 2.705 111.548 108.800 0.072 0.000 2.475 164 G HA2 -0.315 3.645 3.960 0.000 0.000 0.220 164 G HA3 -0.315 3.645 3.960 0.000 0.000 0.220 164 G C 1.447 176.357 174.900 0.017 0.000 1.125 164 G CA 1.526 46.664 45.100 0.064 0.000 0.755 164 G HN 0.578 nan 8.290 nan 0.000 0.565 165 T N -2.781 111.755 114.554 -0.029 0.000 3.014 165 T HA 0.029 4.379 4.350 0.000 0.000 0.263 165 T C 1.758 176.370 174.700 -0.147 0.000 1.078 165 T CA 1.484 63.545 62.100 -0.064 0.000 1.135 165 T CB -0.009 68.825 68.868 -0.058 0.000 0.895 165 T HN 0.168 nan 8.240 nan 0.000 0.480 166 D N 0.306 120.540 120.400 -0.277 0.000 2.197 166 D HA 0.114 4.754 4.640 0.000 0.000 0.212 166 D C -0.398 175.460 176.300 -0.737 0.000 0.963 166 D CA 0.802 54.419 54.000 -0.637 0.000 0.864 166 D CB 0.181 40.355 40.800 -1.043 0.000 1.009 166 D HN 0.477 nan 8.370 nan 0.000 0.479 167 F N 0.228 120.203 119.950 0.041 0.000 2.453 167 F HA 0.317 4.844 4.527 0.000 0.000 0.358 167 F C -1.936 173.904 175.800 0.067 0.000 1.129 167 F CA -2.026 56.010 58.000 0.059 0.000 1.200 167 F CB 1.586 40.628 39.000 0.069 0.000 1.431 167 F HN -0.180 nan 8.300 nan 0.000 0.503 168 P HA -0.115 nan 4.420 nan 0.000 0.229 168 P C 1.417 178.801 177.300 0.140 0.000 1.160 168 P CA 0.988 64.157 63.100 0.115 0.000 0.777 168 P CB 0.312 32.053 31.700 0.069 0.000 0.814 169 Q N -0.599 119.305 119.800 0.173 0.000 2.432 169 Q HA 0.104 4.444 4.340 0.000 0.000 0.205 169 Q C 1.404 177.524 176.000 0.201 0.000 0.945 169 Q CA 0.306 56.212 55.803 0.172 0.000 0.924 169 Q CB -0.313 28.529 28.738 0.173 0.000 1.016 169 Q HN 0.258 nan 8.270 nan 0.000 0.503 170 L N -0.602 120.756 121.223 0.225 0.000 2.627 170 L HA 0.040 4.380 4.340 0.000 0.000 0.232 170 L C 0.656 177.644 176.870 0.197 0.000 1.150 170 L CA -0.119 54.860 54.840 0.231 0.000 0.917 170 L CB 0.393 42.585 42.059 0.222 0.000 1.104 170 L HN 0.314 nan 8.230 nan 0.000 0.445 171 c N -2.029 116.673 118.600 0.171 0.000 3.657 171 c HA 0.045 4.615 4.570 0.000 0.000 0.291 171 c C 2.176 176.349 174.090 0.138 0.000 1.572 171 c CA -0.600 55.820 56.329 0.152 0.000 1.818 171 c CB -0.059 42.529 42.510 0.129 0.000 2.903 171 c HN 0.500 nan 8.230 nan 0.000 0.632 172 Q N 0.919 120.798 119.800 0.132 0.000 2.181 172 Q HA -0.173 4.167 4.340 0.000 0.000 0.205 172 Q C 1.495 177.562 176.000 0.112 0.000 0.980 172 Q CA 1.559 57.429 55.803 0.111 0.000 0.862 172 Q CB 0.076 28.876 28.738 0.104 0.000 0.905 172 Q HN 0.510 nan 8.270 nan 0.000 0.429 173 L N -0.540 120.758 121.223 0.124 0.000 2.529 173 L HA 0.062 4.402 4.340 0.000 0.000 0.223 173 L C 0.688 177.714 176.870 0.260 0.000 1.113 173 L CA 0.415 55.336 54.840 0.134 0.000 0.861 173 L CB 0.518 42.605 42.059 0.047 0.000 1.012 173 L HN 0.436 nan 8.230 nan 0.000 0.461 174 c N -3.226 115.517 118.600 0.239 0.000 3.362 174 c HA 0.532 5.103 4.570 0.000 0.000 0.276 174 c C -2.639 171.547 174.090 0.160 0.000 1.102 174 c CA -2.398 54.087 56.329 0.259 0.000 1.361 174 c CB -0.113 42.599 42.510 0.338 0.000 1.822 174 c HN 0.012 nan 8.230 nan 0.000 0.538 175 P HA 0.274 nan 4.420 nan 0.000 0.264 175 P C 1.318 178.663 177.300 0.075 0.000 1.173 175 P CA 2.809 65.962 63.100 0.087 0.000 0.761 175 P CB 0.324 32.063 31.700 0.065 0.000 0.794 176 G N 2.048 110.888 108.800 0.067 0.000 2.225 176 G HA2 -0.339 3.621 3.960 0.000 0.000 0.254 176 G HA3 -0.339 3.621 3.960 0.000 0.000 0.254 176 G C 0.504 175.442 174.900 0.064 0.000 0.988 176 G CA -0.184 44.947 45.100 0.052 0.000 0.625 176 G HN 0.710 nan 8.290 nan 0.000 0.527 177 c N 1.206 119.863 118.600 0.095 0.000 3.409 177 c HA 0.034 4.604 4.570 0.000 0.000 0.273 177 c C 1.855 176.002 174.090 0.095 0.000 1.375 177 c CA 0.602 57.001 56.329 0.116 0.000 2.175 177 c CB -2.046 40.529 42.510 0.110 0.000 1.410 177 c HN 1.896 nan 8.230 nan 0.000 0.550 178 G N 0.129 108.978 108.800 0.081 0.000 2.353 178 G HA2 0.240 4.200 3.960 0.000 0.000 0.239 178 G HA3 0.240 4.200 3.960 0.000 0.000 0.239 178 G C 0.539 175.436 174.900 -0.005 0.000 1.295 178 G CA 0.405 45.518 45.100 0.022 0.000 0.884 178 G HN 1.043 nan 8.290 nan 0.000 0.537 179 c N 3.360 121.898 118.600 -0.103 0.000 2.352 179 c HA 0.699 5.269 4.570 0.000 0.000 0.321 179 c C 0.919 174.663 174.090 -0.576 0.000 1.407 179 c CA -0.015 56.201 56.329 -0.188 0.000 1.783 179 c CB -2.612 39.896 42.510 -0.003 0.000 2.698 179 c HN 0.972 nan 8.230 nan 0.000 0.555 180 S N -1.412 113.766 115.700 -0.869 0.000 2.643 180 S HA 0.332 4.802 4.470 0.000 0.000 0.270 180 S C 0.697 174.898 174.600 -0.666 0.000 1.166 180 S CA 0.443 58.123 58.200 -0.866 0.000 0.815 180 S CB 0.759 63.756 63.200 -0.338 0.000 1.139 180 S HN 0.477 nan 8.310 nan 0.000 0.472 181 T N -0.153 114.311 114.554 -0.150 0.000 2.977 181 T HA -0.034 4.316 4.350 0.000 0.000 0.271 181 T C 1.733 176.578 174.700 0.242 0.000 1.105 181 T CA 1.067 63.335 62.100 0.279 0.000 1.116 181 T CB -0.682 68.451 68.868 0.442 0.000 0.878 181 T HN 0.410 nan 8.240 nan 0.000 0.509 182 L N 2.139 123.405 121.223 0.070 0.000 1.991 182 L HA -0.043 4.297 4.340 0.000 0.000 0.221 182 L C 1.337 178.251 176.870 0.072 0.000 1.079 182 L CA 1.327 56.195 54.840 0.047 0.000 0.778 182 L CB -1.693 40.325 42.059 -0.069 0.000 0.893 182 L HN 0.430 nan 8.230 nan 0.000 0.437 183 N N 0.720 119.449 118.700 0.049 0.000 2.414 183 N HA -0.105 4.635 4.740 0.000 0.000 0.268 183 N C 1.093 176.691 175.510 0.147 0.000 1.286 183 N CA 0.428 53.532 53.050 0.089 0.000 0.896 183 N CB 0.589 39.157 38.487 0.136 0.000 1.093 183 N HN 0.454 nan 8.380 nan 0.000 0.480 184 Q N 3.129 122.938 119.800 0.014 0.000 2.436 184 Q HA -0.102 4.238 4.340 0.000 0.000 0.209 184 Q C -0.002 176.056 176.000 0.096 0.000 0.965 184 Q CA 1.140 56.937 55.803 -0.011 0.000 0.910 184 Q CB -0.093 28.521 28.738 -0.207 0.000 0.980 184 Q HN 0.618 nan 8.270 nan 0.000 0.491 185 Y N -0.218 120.183 120.300 0.168 0.000 2.485 185 Y HA 0.261 4.811 4.550 0.000 0.000 0.260 185 Y C 0.006 176.018 175.900 0.186 0.000 1.173 185 Y CA -1.887 56.301 58.100 0.147 0.000 1.252 185 Y CB -0.066 38.463 38.460 0.115 0.000 1.123 185 Y HN 0.159 nan 8.280 nan 0.000 0.524 186 F N 0.966 121.051 119.950 0.226 0.000 2.418 186 F HA 0.527 5.054 4.527 0.000 0.000 0.341 186 F C 0.967 176.861 175.800 0.156 0.000 1.120 186 F CA 0.481 58.583 58.000 0.170 0.000 1.232 186 F CB 0.373 39.456 39.000 0.138 0.000 1.175 186 F HN 0.262 nan 8.300 nan 0.000 0.569 187 G N 4.539 112.671 108.800 -1.114 0.000 2.796 187 G HA2 -0.350 3.610 3.960 0.000 0.000 0.226 187 G HA3 -0.350 3.610 3.960 0.000 0.000 0.226 187 G C -0.091 174.650 174.900 -0.265 0.000 1.381 187 G CA 0.130 44.699 45.100 -0.886 0.000 0.867 187 G HN 0.816 nan 8.290 nan 0.000 0.552 188 Y N 0.933 121.147 120.300 -0.144 0.000 2.145 188 Y HA -0.072 4.478 4.550 0.000 0.000 0.286 188 Y C 3.387 179.286 175.900 -0.002 0.000 1.145 188 Y CA 2.826 60.892 58.100 -0.057 0.000 1.148 188 Y CB -0.533 37.862 38.460 -0.108 0.000 0.981 188 Y HN 0.827 nan 8.280 nan 0.000 0.507 189 S N -0.771 115.038 115.700 0.180 0.000 2.436 189 S HA -0.007 4.463 4.470 0.000 0.000 0.228 189 S C 2.295 177.026 174.600 0.218 0.000 1.014 189 S CA 0.741 59.038 58.200 0.163 0.000 0.950 189 S CB -0.863 62.397 63.200 0.100 0.000 0.784 189 S HN 0.397 nan 8.310 nan 0.000 0.504 190 G N 1.520 110.430 108.800 0.184 0.000 2.404 190 G HA2 0.074 4.034 3.960 0.000 0.000 0.215 190 G HA3 0.074 4.034 3.960 0.000 0.000 0.215 190 G C 1.726 176.773 174.900 0.244 0.000 1.174 190 G CA 0.765 46.015 45.100 0.250 0.000 0.780 190 G HN 0.770 nan 8.290 nan 0.000 0.537 191 A N 0.375 123.286 122.820 0.152 0.000 1.902 191 A HA 0.036 4.356 4.320 0.000 0.000 0.217 191 A C 2.195 179.820 177.584 0.068 0.000 1.181 191 A CA 1.667 53.759 52.037 0.091 0.000 0.623 191 A CB -0.575 18.488 19.000 0.105 0.000 0.818 191 A HN 0.438 nan 8.150 nan 0.000 0.443 192 F N 0.530 120.478 119.950 -0.002 0.000 2.146 192 F HA -0.098 4.429 4.527 0.000 0.000 0.298 192 F C 2.134 177.915 175.800 -0.033 0.000 1.096 192 F CA 2.101 60.071 58.000 -0.050 0.000 1.275 192 F CB -0.154 38.793 39.000 -0.087 0.000 1.008 192 F HN 0.164 nan 8.300 nan 0.000 0.480 193 K N -0.277 120.137 120.400 0.025 0.000 2.103 193 K HA -0.265 4.055 4.320 0.000 0.000 0.207 193 K C 2.412 178.957 176.600 -0.093 0.000 1.048 193 K CA 1.471 57.761 56.287 0.007 0.000 0.930 193 K CB -0.777 31.878 32.500 0.259 0.000 0.716 193 K HN 0.510 nan 8.250 nan 0.000 0.444 194 c N 0.804 119.223 118.600 -0.301 0.000 2.422 194 c HA -0.087 4.483 4.570 0.000 0.000 0.279 194 c C 2.449 176.272 174.090 -0.445 0.000 1.305 194 c CA 0.697 56.536 56.329 -0.817 0.000 1.757 194 c CB -0.853 41.123 42.510 -0.890 0.000 1.962 194 c HN 0.592 nan 8.230 nan 0.000 0.499 195 L N 1.585 122.593 121.223 -0.360 0.000 2.102 195 L HA 0.070 4.410 4.340 0.000 0.000 0.202 195 L C 2.550 179.280 176.870 -0.234 0.000 1.076 195 L CA 2.369 57.045 54.840 -0.273 0.000 0.761 195 L CB -1.171 40.746 42.059 -0.237 0.000 0.921 195 L HN 0.390 nan 8.230 nan 0.000 0.444 196 K N -0.456 119.718 120.400 -0.376 0.000 2.044 196 K HA -0.226 4.094 4.320 0.000 0.000 0.210 196 K C 1.059 177.605 176.600 -0.090 0.000 1.049 196 K CA 2.106 58.264 56.287 -0.216 0.000 0.927 196 K CB -0.242 32.048 32.500 -0.350 0.000 0.713 196 K HN 0.368 nan 8.250 nan 0.000 0.443 197 D N -0.601 119.748 120.400 -0.087 0.000 2.336 197 D HA 0.069 4.709 4.640 0.000 0.000 0.229 197 D C 0.804 177.085 176.300 -0.032 0.000 1.061 197 D CA 0.953 54.944 54.000 -0.015 0.000 0.875 197 D CB 0.253 41.097 40.800 0.073 0.000 0.904 197 D HN 0.558 nan 8.370 nan 0.000 0.525 198 G N 0.677 109.435 108.800 -0.071 0.000 2.168 198 G HA2 -0.362 3.598 3.960 0.000 0.000 0.257 198 G HA3 -0.362 3.598 3.960 0.000 0.000 0.257 198 G C 1.254 176.115 174.900 -0.065 0.000 0.997 198 G CA 0.625 45.687 45.100 -0.063 0.000 0.708 198 G HN 0.505 nan 8.290 nan 0.000 0.520 199 A N -0.742 122.020 122.820 -0.097 0.000 1.968 199 A HA 0.559 4.879 4.320 0.000 0.000 0.217 199 A C 1.659 179.170 177.584 -0.122 0.000 1.169 199 A CA 2.096 54.076 52.037 -0.094 0.000 0.638 199 A CB 0.012 18.928 19.000 -0.141 0.000 0.812 199 A HN 1.881 nan 8.150 nan 0.000 0.446 200 G N -1.998 106.703 108.800 -0.167 0.000 2.569 200 G HA2 0.469 4.429 3.960 0.000 0.000 0.300 200 G HA3 0.469 4.429 3.960 0.000 0.000 0.300 200 G C -0.634 174.182 174.900 -0.140 0.000 1.269 200 G CA -0.125 44.872 45.100 -0.171 0.000 0.959 200 G HN -0.018 nan 8.290 nan 0.000 0.478 201 D N -1.065 119.243 120.400 -0.154 0.000 2.327 201 D HA 0.069 4.709 4.640 0.000 0.000 0.205 201 D C 0.552 176.883 176.300 0.052 0.000 0.989 201 D CA 0.693 54.642 54.000 -0.085 0.000 0.873 201 D CB 1.441 42.032 40.800 -0.348 0.000 0.955 201 D HN 0.188 nan 8.370 nan 0.000 0.515 202 V N 0.001 119.845 119.914 -0.117 0.000 2.888 202 V HA 0.674 4.794 4.120 0.000 0.000 0.309 202 V C -1.807 174.080 176.094 -0.345 0.000 1.114 202 V CA -0.866 61.319 62.300 -0.191 0.000 0.940 202 V CB 2.043 33.697 31.823 -0.281 0.000 1.021 202 V HN 0.037 nan 8.190 nan 0.000 0.426 203 A N 5.879 128.526 122.820 -0.288 0.000 2.291 203 A HA 0.812 5.132 4.320 0.000 0.000 0.311 203 A C -1.011 176.441 177.584 -0.220 0.000 1.224 203 A CA -0.372 51.546 52.037 -0.199 0.000 0.821 203 A CB 0.486 19.471 19.000 -0.025 0.000 1.172 203 A HN 0.765 nan 8.150 nan 0.000 0.494 204 F N 3.346 123.308 119.950 0.020 0.000 2.405 204 F HA 0.411 4.938 4.527 0.000 0.000 0.358 204 F C 0.908 176.811 175.800 0.172 0.000 1.151 204 F CA 0.250 58.314 58.000 0.106 0.000 1.161 204 F CB 0.609 39.678 39.000 0.115 0.000 1.245 204 F HN 0.521 nan 8.300 nan 0.000 0.545 205 V N -0.546 119.561 119.914 0.322 0.000 3.703 205 V HA 0.639 4.759 4.120 0.000 0.000 0.306 205 V C -0.716 175.582 176.094 0.340 0.000 1.407 205 V CA -0.876 61.645 62.300 0.369 0.000 0.974 205 V CB 1.726 33.715 31.823 0.278 0.000 1.188 205 V HN 0.423 nan 8.190 nan 0.000 0.477 206 E N -0.129 120.158 120.200 0.144 0.000 2.277 206 E HA 0.315 4.665 4.350 0.000 0.000 0.266 206 E C 0.832 177.332 176.600 -0.166 0.000 0.901 206 E CA -0.180 56.235 56.400 0.025 0.000 0.782 206 E CB 1.701 31.194 29.700 -0.346 0.000 1.228 206 E HN 0.952 nan 8.360 nan 0.000 0.424 207 H N 1.909 120.899 119.070 -0.134 0.000 2.460 207 H HA -0.086 4.470 4.556 0.000 0.000 0.297 207 H C 1.173 176.320 175.328 -0.300 0.000 1.103 207 H CA 1.741 57.609 56.048 -0.300 0.000 1.292 207 H CB -0.018 29.294 29.762 -0.751 0.000 1.376 207 H HN 0.300 nan 8.280 nan 0.000 0.531 208 S N 0.255 115.369 115.700 -0.977 0.000 2.414 208 S HA -0.084 4.386 4.470 0.000 0.000 0.227 208 S C 1.937 176.299 174.600 -0.397 0.000 1.022 208 S CA 1.024 58.833 58.200 -0.651 0.000 0.958 208 S CB -0.346 62.329 63.200 -0.874 0.000 0.797 208 S HN 0.639 nan 8.310 nan 0.000 0.493 209 T N 2.714 116.956 114.554 -0.521 0.000 2.592 209 T HA -0.229 4.121 4.350 0.000 0.000 0.267 209 T C 1.645 175.974 174.700 -0.619 0.000 1.060 209 T CA 1.926 63.727 62.100 -0.498 0.000 1.167 209 T CB -0.698 67.940 68.868 -0.383 0.000 0.863 209 T HN 0.500 nan 8.240 nan 0.000 0.431 210 I N 0.286 120.405 120.570 -0.751 0.000 2.118 210 I HA -0.245 3.925 4.170 0.000 0.000 0.241 210 I C 1.994 177.602 176.117 -0.848 0.000 1.070 210 I CA 1.776 62.413 61.300 -1.105 0.000 1.327 210 I CB -0.242 37.161 38.000 -0.994 0.000 1.034 210 I HN 0.186 nan 8.210 nan 0.000 0.405 211 F N 1.016 120.738 119.950 -0.379 0.000 2.095 211 F HA -0.215 4.312 4.527 0.000 0.000 0.298 211 F C 2.519 178.154 175.800 -0.276 0.000 1.104 211 F CA 1.223 59.063 58.000 -0.268 0.000 1.232 211 F CB -1.046 37.837 39.000 -0.197 0.000 0.987 211 F HN 0.060 nan 8.300 nan 0.000 0.475 212 E N 0.134 120.243 120.200 -0.151 0.000 2.331 212 E HA -0.167 4.183 4.350 0.000 0.000 0.199 212 E C 1.115 177.605 176.600 -0.184 0.000 1.008 212 E CA 0.874 57.167 56.400 -0.180 0.000 0.843 212 E CB -0.432 29.126 29.700 -0.236 0.000 0.761 212 E HN 0.556 nan 8.360 nan 0.000 0.507 213 N N -0.556 117.975 118.700 -0.282 0.000 2.159 213 N HA 0.058 4.798 4.740 0.000 0.000 0.217 213 N C -0.534 174.888 175.510 -0.148 0.000 1.223 213 N CA -0.061 52.855 53.050 -0.223 0.000 0.896 213 N CB 1.301 39.609 38.487 -0.298 0.000 1.064 213 N HN -0.003 nan 8.380 nan 0.000 0.518 214 L N 0.602 121.712 121.223 -0.188 0.000 2.541 214 L HA 0.442 4.782 4.340 0.000 0.000 0.266 214 L C -0.180 176.654 176.870 -0.060 0.000 0.966 214 L CA -0.266 54.513 54.840 -0.101 0.000 0.871 214 L CB 1.513 43.477 42.059 -0.158 0.000 1.232 214 L HN -0.087 nan 8.230 nan 0.000 0.408 215 A N 3.616 126.427 122.820 -0.015 0.000 2.462 215 A HA 0.386 4.706 4.320 0.000 0.000 0.261 215 A C 0.376 177.974 177.584 0.024 0.000 1.323 215 A CA -0.069 51.972 52.037 0.007 0.000 0.913 215 A CB -0.485 18.515 19.000 0.000 0.000 1.028 215 A HN 0.644 nan 8.150 nan 0.000 0.511 216 N N 0.426 119.142 118.700 0.028 0.000 2.491 216 N HA 0.110 4.850 4.740 0.000 0.000 0.274 216 N C 0.390 175.930 175.510 0.049 0.000 1.023 216 N CA -0.377 52.696 53.050 0.039 0.000 0.902 216 N CB 1.300 39.809 38.487 0.037 0.000 1.267 216 N HN 0.146 nan 8.380 nan 0.000 0.503 217 K N 2.135 122.571 120.400 0.061 0.000 2.218 217 K HA -0.146 4.174 4.320 0.000 0.000 0.205 217 K C 1.464 178.100 176.600 0.059 0.000 1.046 217 K CA 1.029 57.359 56.287 0.072 0.000 0.933 217 K CB 0.126 32.671 32.500 0.074 0.000 0.728 217 K HN 0.626 nan 8.250 nan 0.000 0.454 218 A N 1.385 124.235 122.820 0.050 0.000 1.855 218 A HA -0.163 4.158 4.320 0.000 0.000 0.215 218 A C 1.785 179.405 177.584 0.060 0.000 1.191 218 A CA 1.758 53.822 52.037 0.046 0.000 0.613 218 A CB -0.444 18.577 19.000 0.036 0.000 0.829 218 A HN 0.278 nan 8.150 nan 0.000 0.442 219 D N -0.923 119.521 120.400 0.074 0.000 2.310 219 D HA -0.052 4.588 4.640 0.000 0.000 0.212 219 D C 2.094 178.508 176.300 0.189 0.000 0.965 219 D CA 0.682 54.752 54.000 0.118 0.000 0.879 219 D CB -0.137 40.734 40.800 0.118 0.000 0.921 219 D HN 0.425 nan 8.370 nan 0.000 0.510 220 R N 0.250 120.826 120.500 0.127 0.000 2.127 220 R HA -0.021 4.319 4.340 0.000 0.000 0.217 220 R C 1.228 177.626 176.300 0.164 0.000 1.074 220 R CA 0.449 56.630 56.100 0.135 0.000 0.991 220 R CB 0.232 30.517 30.300 -0.025 0.000 0.895 220 R HN 0.029 nan 8.270 nan 0.000 0.450 221 D N 1.058 121.517 120.400 0.099 0.000 2.389 221 D HA -0.148 4.492 4.640 0.000 0.000 0.221 221 D C 1.374 177.697 176.300 0.039 0.000 0.974 221 D CA 0.939 54.976 54.000 0.062 0.000 0.923 221 D CB 0.089 40.912 40.800 0.038 0.000 0.892 221 D HN 0.277 nan 8.370 nan 0.000 0.518 222 Q N -0.539 119.294 119.800 0.054 0.000 2.432 222 Q HA -0.018 4.322 4.340 0.000 0.000 0.205 222 Q C 0.166 175.991 176.000 -0.292 0.000 0.945 222 Q CA 0.463 56.191 55.803 -0.124 0.000 0.924 222 Q CB 0.180 28.802 28.738 -0.193 0.000 1.016 222 Q HN 0.402 nan 8.270 nan 0.000 0.503 223 Y N 0.239 120.533 120.300 -0.011 0.000 2.549 223 Y HA 0.456 5.006 4.550 0.000 0.000 0.339 223 Y C 0.504 176.387 175.900 -0.027 0.000 1.053 223 Y CA -0.915 57.179 58.100 -0.010 0.000 1.105 223 Y CB 1.557 40.038 38.460 0.035 0.000 1.258 223 Y HN -0.163 nan 8.280 nan 0.000 0.478 224 E N 1.014 121.283 120.200 0.114 0.000 2.433 224 E HA 0.641 4.991 4.350 0.000 0.000 0.273 224 E C -1.657 174.965 176.600 0.038 0.000 0.950 224 E CA -0.990 55.431 56.400 0.036 0.000 0.796 224 E CB 2.903 32.581 29.700 -0.037 0.000 1.330 224 E HN 0.405 nan 8.360 nan 0.000 0.455 225 L N 1.039 122.276 121.223 0.023 0.000 2.333 225 L HA 0.442 4.782 4.340 0.000 0.000 0.269 225 L C -0.980 175.891 176.870 0.001 0.000 1.010 225 L CA -1.202 53.658 54.840 0.033 0.000 0.818 225 L CB 0.967 43.073 42.059 0.079 0.000 1.306 225 L HN 0.195 nan 8.230 nan 0.000 0.430 226 L N 1.894 123.122 121.223 0.009 0.000 2.261 226 L HA 0.323 4.663 4.340 0.000 0.000 0.289 226 L C -0.252 176.640 176.870 0.036 0.000 1.059 226 L CA -0.057 54.786 54.840 0.005 0.000 0.816 226 L CB 0.615 42.690 42.059 0.026 0.000 1.191 226 L HN 0.654 nan 8.230 nan 0.000 0.431 227 c N 3.491 122.099 118.600 0.014 0.000 2.443 227 c HA 0.250 4.820 4.570 0.000 0.000 0.369 227 c C 2.265 176.362 174.090 0.013 0.000 1.241 227 c CA -0.928 55.404 56.329 0.006 0.000 2.413 227 c CB 0.766 43.268 42.510 -0.014 0.000 2.451 227 c HN 0.814 nan 8.230 nan 0.000 0.595 228 L N 1.563 122.782 121.223 -0.006 0.000 2.079 228 L HA -0.137 4.203 4.340 0.000 0.000 0.210 228 L C 2.136 179.010 176.870 0.006 0.000 1.081 228 L CA 1.552 56.395 54.840 0.003 0.000 0.752 228 L CB -0.441 41.602 42.059 -0.026 0.000 0.896 228 L HN 0.815 nan 8.230 nan 0.000 0.433 229 D N -0.552 119.844 120.400 -0.007 0.000 2.396 229 D HA -0.132 4.508 4.640 0.000 0.000 0.255 229 D C -0.404 175.899 176.300 0.005 0.000 1.224 229 D CA 0.092 54.090 54.000 -0.003 0.000 0.894 229 D CB -0.589 40.204 40.800 -0.011 0.000 0.939 229 D HN 0.285 nan 8.370 nan 0.000 0.506 230 N N 0.986 119.695 118.700 0.015 0.000 2.696 230 N HA -0.152 4.588 4.740 0.000 0.000 0.256 230 N C -0.364 175.147 175.510 0.002 0.000 1.031 230 N CA 1.520 54.582 53.050 0.019 0.000 0.730 230 N CB -1.715 36.789 38.487 0.029 0.000 0.894 230 N HN 0.671 nan 8.380 nan 0.000 0.544 231 T N -3.008 111.540 114.554 -0.009 0.000 2.812 231 T HA 0.737 5.087 4.350 0.000 0.000 0.294 231 T C -0.024 174.656 174.700 -0.033 0.000 1.159 231 T CA -1.032 61.054 62.100 -0.022 0.000 1.008 231 T CB 2.642 71.498 68.868 -0.020 0.000 1.289 231 T HN 0.196 nan 8.240 nan 0.000 0.514 232 R N -0.092 120.381 120.500 -0.044 0.000 2.778 232 R HA 0.770 5.110 4.340 0.000 0.000 0.277 232 R C -0.842 175.439 176.300 -0.031 0.000 0.977 232 R CA -1.025 55.045 56.100 -0.050 0.000 0.950 232 R CB 2.021 32.271 30.300 -0.083 0.000 1.165 232 R HN 0.580 nan 8.270 nan 0.000 0.474 233 K N 1.398 121.787 120.400 -0.018 0.000 2.527 233 K HA 0.378 4.698 4.320 0.000 0.000 0.260 233 K C -2.759 173.848 176.600 0.012 0.000 0.937 233 K CA -2.080 54.203 56.287 -0.006 0.000 0.826 233 K CB 2.580 35.076 32.500 -0.006 0.000 1.359 233 K HN 0.267 nan 8.250 nan 0.000 0.434 234 P HA -0.105 nan 4.420 nan 0.000 0.266 234 P C 0.802 178.143 177.300 0.068 0.000 1.193 234 P CA -0.169 62.953 63.100 0.036 0.000 0.770 234 P CB 0.464 32.180 31.700 0.028 0.000 0.836 235 V N -0.733 119.234 119.914 0.088 0.000 3.305 235 V HA -0.130 3.990 4.120 0.000 0.000 0.269 235 V C 0.714 177.003 176.094 0.325 0.000 1.157 235 V CA 1.829 64.203 62.300 0.123 0.000 1.157 235 V CB -1.435 30.368 31.823 -0.033 0.000 0.772 235 V HN 0.468 nan 8.190 nan 0.000 0.498 236 D N -0.516 120.060 120.400 0.294 0.000 2.363 236 D HA 0.063 4.703 4.640 0.000 0.000 0.214 236 D C 1.310 177.543 176.300 -0.113 0.000 1.093 236 D CA 0.178 54.366 54.000 0.313 0.000 0.837 236 D CB -0.115 40.831 40.800 0.243 0.000 0.948 236 D HN 0.564 nan 8.370 nan 0.000 0.507 237 E N -0.276 119.877 120.200 -0.079 0.000 2.437 237 E HA 0.040 4.390 4.350 0.000 0.000 0.195 237 E C 0.390 176.859 176.600 -0.219 0.000 1.029 237 E CA -0.333 55.949 56.400 -0.198 0.000 0.948 237 E CB -0.037 29.612 29.700 -0.084 0.000 1.082 237 E HN 0.496 nan 8.360 nan 0.000 0.456 238 Y N 0.169 120.449 120.300 -0.033 0.000 2.193 238 Y HA -0.195 4.355 4.550 0.000 0.000 0.285 238 Y C 1.658 177.382 175.900 -0.293 0.000 1.166 238 Y CA 0.759 58.800 58.100 -0.098 0.000 1.181 238 Y CB -0.548 37.878 38.460 -0.056 0.000 0.976 238 Y HN -0.144 nan 8.280 nan 0.000 0.520 239 K N 0.042 120.089 120.400 -0.589 0.000 2.228 239 K HA -0.204 4.116 4.320 0.000 0.000 0.205 239 K C 0.758 177.305 176.600 -0.089 0.000 1.045 239 K CA 1.811 57.814 56.287 -0.474 0.000 0.931 239 K CB -0.230 32.045 32.500 -0.375 0.000 0.727 239 K HN 0.470 nan 8.250 nan 0.000 0.458 240 D N -1.425 118.935 120.400 -0.067 0.000 2.417 240 D HA 0.024 4.664 4.640 0.000 0.000 0.207 240 D C -0.090 176.196 176.300 -0.024 0.000 1.075 240 D CA 0.288 54.276 54.000 -0.020 0.000 0.851 240 D CB 0.495 41.261 40.800 -0.056 0.000 0.976 240 D HN 0.063 nan 8.370 nan 0.000 0.505 241 c N 3.270 121.882 118.600 0.020 0.000 3.495 241 c HA 0.284 4.854 4.570 0.000 0.000 0.201 241 c C -0.443 173.707 174.090 0.100 0.000 1.408 241 c CA -0.549 55.786 56.329 0.010 0.000 1.367 241 c CB -1.410 41.112 42.510 0.020 0.000 1.845 241 c HN 0.318 nan 8.230 nan 0.000 0.500 242 H N 0.844 119.944 119.070 0.050 0.000 2.737 242 H HA 0.561 5.117 4.556 0.000 0.000 0.358 242 H C -0.207 175.206 175.328 0.142 0.000 1.187 242 H CA -0.925 55.202 56.048 0.132 0.000 1.221 242 H CB 0.998 30.881 29.762 0.202 0.000 1.799 242 H HN 0.245 nan 8.280 nan 0.000 0.568 243 L N 0.365 121.737 121.223 0.248 0.000 2.354 243 L HA 0.388 4.729 4.340 0.000 0.000 0.212 243 L C 0.752 177.716 176.870 0.156 0.000 1.091 243 L CA 1.461 56.395 54.840 0.157 0.000 0.828 243 L CB 0.073 42.258 42.059 0.210 0.000 0.973 243 L HN 0.944 nan 8.230 nan 0.000 0.461 244 A N -1.426 121.582 122.820 0.314 0.000 2.550 244 A HA 0.517 4.838 4.320 0.000 0.000 0.295 244 A C -1.444 176.288 177.584 0.246 0.000 1.001 244 A CA -0.726 51.455 52.037 0.241 0.000 0.660 244 A CB 0.560 19.591 19.000 0.051 0.000 1.308 244 A HN 0.010 nan 8.150 nan 0.000 0.426 245 Q N 0.368 120.201 119.800 0.055 0.000 2.257 245 Q HA 0.579 4.919 4.340 0.000 0.000 0.255 245 Q C -0.088 175.748 176.000 -0.275 0.000 0.920 245 Q CA -0.729 54.977 55.803 -0.163 0.000 0.927 245 Q CB 2.189 30.700 28.738 -0.378 0.000 1.229 245 Q HN 1.198 nan 8.270 nan 0.000 0.433 246 V N -0.482 119.224 119.914 -0.347 0.000 2.960 246 V HA 0.765 4.885 4.120 0.000 0.000 0.315 246 V C -2.796 173.093 176.094 -0.342 0.000 1.087 246 V CA -3.107 58.922 62.300 -0.453 0.000 0.982 246 V CB 1.733 33.249 31.823 -0.511 0.000 1.039 246 V HN 0.569 nan 8.190 nan 0.000 0.437 247 P HA 0.333 nan 4.420 nan 0.000 0.282 247 P C -0.204 177.283 177.300 0.312 0.000 1.249 247 P CA -0.113 63.003 63.100 0.027 0.000 0.806 247 P CB 0.835 32.453 31.700 -0.136 0.000 0.984 248 S N 1.778 117.793 115.700 0.525 0.000 2.563 248 S HA 0.023 4.493 4.470 0.000 0.000 0.284 248 S C 0.245 175.346 174.600 0.836 0.000 1.331 248 S CA -0.332 58.360 58.200 0.819 0.000 1.047 248 S CB -0.639 62.870 63.200 0.516 0.000 0.859 248 S HN 0.427 nan 8.310 nan 0.000 0.514 249 H N 1.708 121.197 119.070 0.698 0.000 3.152 249 H HA 0.091 4.647 4.556 0.000 0.000 0.319 249 H C 0.837 176.412 175.328 0.413 0.000 0.994 249 H CA 0.838 57.197 56.048 0.518 0.000 1.370 249 H CB 0.153 30.213 29.762 0.497 0.000 1.322 249 H HN 0.848 nan 8.280 nan 0.000 0.590 250 T N -0.395 114.386 114.554 0.379 0.000 2.893 250 T HA 0.357 4.707 4.350 0.000 0.000 0.291 250 T C -0.144 174.693 174.700 0.229 0.000 1.028 250 T CA -1.112 61.125 62.100 0.227 0.000 0.995 250 T CB 1.483 70.295 68.868 -0.093 0.000 1.051 250 T HN 0.252 nan 8.240 nan 0.000 0.470 251 V N 3.325 123.391 119.914 0.253 0.000 2.529 251 V HA 0.362 4.483 4.120 0.000 0.000 0.292 251 V C 0.956 177.079 176.094 0.049 0.000 1.028 251 V CA -0.264 62.145 62.300 0.182 0.000 1.074 251 V CB 0.169 32.126 31.823 0.223 0.000 0.958 251 V HN 0.912 nan 8.190 nan 0.000 0.481 252 V N 2.545 122.458 119.914 -0.002 0.000 2.975 252 V HA 1.084 5.204 4.120 0.000 0.000 0.318 252 V C -0.053 176.003 176.094 -0.063 0.000 1.077 252 V CA -0.335 61.953 62.300 -0.020 0.000 1.000 252 V CB 1.684 33.512 31.823 0.009 0.000 1.066 252 V HN 1.277 nan 8.190 nan 0.000 0.452 253 A N 2.119 124.915 122.820 -0.040 0.000 2.608 253 A HA 0.721 5.041 4.320 0.000 0.000 0.292 253 A C -0.405 177.166 177.584 -0.021 0.000 1.066 253 A CA -1.097 50.911 52.037 -0.048 0.000 0.676 253 A CB 1.227 20.204 19.000 -0.038 0.000 1.277 253 A HN 0.934 nan 8.150 nan 0.000 0.413 254 R N 0.647 121.133 120.500 -0.023 0.000 2.585 254 R HA 0.154 4.494 4.340 0.000 0.000 0.275 254 R C 1.033 177.336 176.300 0.004 0.000 1.018 254 R CA 0.560 56.653 56.100 -0.011 0.000 1.072 254 R CB 0.462 30.753 30.300 -0.015 0.000 0.953 254 R HN 0.755 nan 8.270 nan 0.000 0.419 255 S N 2.213 117.921 115.700 0.014 0.000 2.382 255 S HA -0.095 4.375 4.470 0.000 0.000 0.228 255 S C 0.831 175.440 174.600 0.016 0.000 1.027 255 S CA 1.063 59.276 58.200 0.023 0.000 0.991 255 S CB 0.112 63.334 63.200 0.036 0.000 0.823 255 S HN 0.519 nan 8.310 nan 0.000 0.469 256 M N 0.529 120.135 119.600 0.010 0.000 2.205 256 M HA 0.460 4.940 4.480 0.000 0.000 0.344 256 M C 0.501 176.803 176.300 0.004 0.000 1.085 256 M CA -0.040 55.264 55.300 0.008 0.000 1.001 256 M CB 1.081 33.684 32.600 0.005 0.000 1.626 256 M HN 0.387 nan 8.290 nan 0.000 0.442 257 G N 3.149 111.953 108.800 0.007 0.000 2.305 257 G HA2 -0.252 3.708 3.960 0.000 0.000 0.287 257 G HA3 -0.252 3.708 3.960 0.000 0.000 0.287 257 G C 0.488 175.391 174.900 0.005 0.000 1.036 257 G CA 0.451 45.554 45.100 0.006 0.000 0.887 257 G HN 1.087 nan 8.290 nan 0.000 0.505 258 G N -0.718 108.087 108.800 0.007 0.000 2.985 258 G HA2 0.335 4.295 3.960 0.000 0.000 0.209 258 G HA3 0.335 4.295 3.960 0.000 0.000 0.209 258 G C 0.880 175.786 174.900 0.008 0.000 1.165 258 G CA 0.509 45.610 45.100 0.002 0.000 0.776 258 G HN 0.915 nan 8.290 nan 0.000 0.541 259 K N 0.329 120.741 120.400 0.021 0.000 3.016 259 K HA -0.205 4.115 4.320 0.000 0.000 0.262 259 K C 1.783 178.418 176.600 0.058 0.000 1.043 259 K CA 0.778 57.088 56.287 0.038 0.000 0.761 259 K CB -0.598 31.923 32.500 0.035 0.000 1.230 259 K HN 0.638 nan 8.250 nan 0.000 0.485 260 E N 0.742 120.975 120.200 0.055 0.000 2.118 260 E HA -0.242 4.108 4.350 0.000 0.000 0.195 260 E C 1.011 177.687 176.600 0.127 0.000 0.992 260 E CA 2.282 58.727 56.400 0.074 0.000 0.804 260 E CB -0.181 29.548 29.700 0.048 0.000 0.741 260 E HN 0.658 nan 8.360 nan 0.000 0.458 261 D N 1.153 121.622 120.400 0.115 0.000 2.144 261 D HA -0.136 4.505 4.640 0.000 0.000 0.200 261 D C 2.169 178.582 176.300 0.188 0.000 0.978 261 D CA 0.546 54.640 54.000 0.156 0.000 0.833 261 D CB -0.548 40.317 40.800 0.109 0.000 0.961 261 D HN 0.191 nan 8.370 nan 0.000 0.470 262 L N -0.161 121.144 121.223 0.136 0.000 2.156 262 L HA 0.095 4.435 4.340 0.000 0.000 0.208 262 L C 2.189 179.144 176.870 0.142 0.000 1.095 262 L CA 0.885 55.797 54.840 0.120 0.000 0.770 262 L CB -0.083 42.027 42.059 0.085 0.000 0.914 262 L HN 0.042 nan 8.230 nan 0.000 0.439 263 I N -1.850 118.822 120.570 0.169 0.000 2.252 263 I HA -0.324 3.846 4.170 0.000 0.000 0.245 263 I C 2.262 178.520 176.117 0.234 0.000 1.102 263 I CA 1.302 62.725 61.300 0.205 0.000 1.385 263 I CB -0.486 37.621 38.000 0.177 0.000 1.064 263 I HN 0.526 nan 8.210 nan 0.000 0.414 264 W N 2.302 123.650 121.300 0.081 0.000 2.358 264 W HA -0.225 4.435 4.660 0.000 0.000 0.303 264 W C 2.211 178.789 176.519 0.098 0.000 1.208 264 W CA 1.668 59.062 57.345 0.080 0.000 1.274 264 W CB -0.118 29.386 29.460 0.074 0.000 1.138 264 W HN 0.204 nan 8.180 nan 0.000 0.515 265 E N 0.573 120.773 120.200 0.000 0.000 2.110 265 E HA -0.261 4.089 4.350 0.000 0.000 0.193 265 E C 2.269 178.822 176.600 -0.079 0.000 0.988 265 E CA 1.377 57.723 56.400 -0.091 0.000 0.804 265 E CB -0.331 29.395 29.700 0.044 0.000 0.745 265 E HN 0.236 nan 8.360 nan 0.000 0.458 266 L N 0.823 122.054 121.223 0.013 0.000 1.961 266 L HA -0.183 4.157 4.340 0.000 0.000 0.210 266 L C 2.229 179.132 176.870 0.055 0.000 1.072 266 L CA 1.617 56.498 54.840 0.068 0.000 0.749 266 L CB -0.493 41.656 42.059 0.151 0.000 0.889 266 L HN 0.156 nan 8.230 nan 0.000 0.432 267 L N -0.281 120.938 121.223 -0.008 0.000 2.083 267 L HA -0.211 4.129 4.340 0.000 0.000 0.209 267 L C 2.289 179.096 176.870 -0.105 0.000 1.083 267 L CA 1.646 56.427 54.840 -0.098 0.000 0.752 267 L CB -0.713 41.099 42.059 -0.412 0.000 0.899 267 L HN 0.462 nan 8.230 nan 0.000 0.433 268 N N -0.726 117.708 118.700 -0.443 0.000 2.396 268 N HA -0.159 4.581 4.740 0.000 0.000 0.180 268 N C 1.889 177.268 175.510 -0.218 0.000 1.028 268 N CA 0.844 53.582 53.050 -0.521 0.000 0.893 268 N CB 0.185 37.931 38.487 -1.234 0.000 0.967 268 N HN 0.258 nan 8.380 nan 0.000 0.440 269 Q N -0.467 119.257 119.800 -0.127 0.000 2.137 269 Q HA 0.075 4.415 4.340 0.000 0.000 0.198 269 Q C 1.976 178.036 176.000 0.100 0.000 0.960 269 Q CA 1.055 56.859 55.803 0.003 0.000 0.847 269 Q CB -0.181 28.588 28.738 0.052 0.000 0.915 269 Q HN 0.482 nan 8.270 nan 0.000 0.448 270 A N 2.119 125.028 122.820 0.148 0.000 1.883 270 A HA -0.270 4.050 4.320 0.000 0.000 0.217 270 A C 2.076 179.729 177.584 0.114 0.000 1.186 270 A CA 1.964 54.156 52.037 0.258 0.000 0.624 270 A CB -0.799 18.404 19.000 0.339 0.000 0.822 270 A HN 0.526 nan 8.150 nan 0.000 0.444 271 Q N -1.171 118.668 119.800 0.065 0.000 2.364 271 Q HA -0.169 4.171 4.340 0.000 0.000 0.207 271 Q C 1.239 177.201 176.000 -0.062 0.000 0.970 271 Q CA 1.370 57.169 55.803 -0.006 0.000 0.888 271 Q CB -0.170 28.594 28.738 0.043 0.000 0.951 271 Q HN 0.599 nan 8.270 nan 0.000 0.469 272 E N 0.987 121.114 120.200 -0.123 0.000 2.028 272 E HA -0.132 4.218 4.350 0.000 0.000 0.190 272 E C 1.969 178.341 176.600 -0.380 0.000 0.984 272 E CA 1.218 57.452 56.400 -0.277 0.000 0.800 272 E CB -0.217 29.223 29.700 -0.432 0.000 0.758 272 E HN 0.640 nan 8.360 nan 0.000 0.448 273 H N -1.774 117.100 119.070 -0.327 0.000 2.486 273 H HA 0.086 4.642 4.556 0.000 0.000 0.287 273 H C 0.646 175.602 175.328 -0.621 0.000 1.010 273 H CA 0.638 56.320 56.048 -0.611 0.000 1.324 273 H CB 0.308 29.439 29.762 -1.052 0.000 1.446 273 H HN 0.096 nan 8.280 nan 0.000 0.537 274 F N 0.360 120.369 119.950 0.098 0.000 2.791 274 F HA 0.347 4.874 4.527 0.000 0.000 0.316 274 F C 1.470 177.163 175.800 -0.179 0.000 1.134 274 F CA -0.636 57.365 58.000 0.002 0.000 1.222 274 F CB 0.069 39.169 39.000 0.167 0.000 1.034 274 F HN -0.043 nan 8.300 nan 0.000 0.516 275 G N 0.280 109.062 108.800 -0.031 0.000 2.479 275 G HA2 0.094 4.055 3.960 0.000 0.000 0.275 275 G HA3 0.094 4.055 3.960 0.000 0.000 0.275 275 G C 0.258 175.131 174.900 -0.045 0.000 1.421 275 G CA -0.586 44.474 45.100 -0.067 0.000 1.059 275 G HN -0.090 nan 8.290 nan 0.000 0.535 276 K N 0.507 120.897 120.400 -0.016 0.000 2.436 276 K HA 0.008 4.328 4.320 0.000 0.000 0.275 276 K C 0.211 176.778 176.600 -0.055 0.000 0.999 276 K CA 0.273 56.512 56.287 -0.081 0.000 0.980 276 K CB 0.550 32.938 32.500 -0.186 0.000 0.919 276 K HN 0.653 nan 8.250 nan 0.000 0.484 277 D N 1.918 122.280 120.400 -0.063 0.000 2.903 277 D HA -0.220 4.420 4.640 0.000 0.000 0.210 277 D C 0.058 176.344 176.300 -0.025 0.000 1.263 277 D CA 1.086 55.062 54.000 -0.041 0.000 0.661 277 D CB -0.022 40.759 40.800 -0.031 0.000 0.936 277 D HN 0.401 nan 8.370 nan 0.000 0.392 278 K N -0.560 119.829 120.400 -0.018 0.000 3.956 278 K HA 0.366 4.686 4.320 0.000 0.000 0.194 278 K C 0.081 176.699 176.600 0.031 0.000 1.153 278 K CA -0.206 56.078 56.287 -0.004 0.000 1.676 278 K CB 0.138 32.626 32.500 -0.019 0.000 2.322 278 K HN 0.041 nan 8.250 nan 0.000 0.493 279 S N 1.813 117.572 115.700 0.097 0.000 2.455 279 S HA 0.061 4.531 4.470 0.000 0.000 0.278 279 S C 0.541 175.193 174.600 0.087 0.000 1.216 279 S CA -0.210 58.080 58.200 0.151 0.000 1.055 279 S CB 0.272 63.692 63.200 0.367 0.000 0.939 279 S HN 0.205 nan 8.310 nan 0.000 0.494 280 K N 3.468 123.897 120.400 0.048 0.000 2.163 280 K HA -0.169 4.151 4.320 0.000 0.000 0.210 280 K C 1.662 178.257 176.600 -0.009 0.000 1.048 280 K CA 1.650 57.944 56.287 0.012 0.000 0.928 280 K CB -0.220 32.291 32.500 0.019 0.000 0.716 280 K HN 0.665 nan 8.250 nan 0.000 0.459 281 E N -0.262 119.950 120.200 0.021 0.000 1.993 281 E HA -0.104 4.246 4.350 0.000 0.000 0.198 281 E C 0.935 177.424 176.600 -0.185 0.000 0.999 281 E CA 0.637 57.016 56.400 -0.036 0.000 0.850 281 E CB -0.470 29.243 29.700 0.021 0.000 0.796 281 E HN 0.193 nan 8.360 nan 0.000 0.482 282 F N 0.756 120.372 119.950 -0.556 0.000 2.432 282 F HA 0.352 4.879 4.527 0.000 0.000 0.329 282 F C -0.659 174.914 175.800 -0.379 0.000 1.076 282 F CA -0.725 56.858 58.000 -0.696 0.000 1.018 282 F CB 1.308 39.511 39.000 -1.327 0.000 1.201 282 F HN -0.197 nan 8.300 nan 0.000 0.489 283 Q N 4.357 123.380 119.800 -1.295 0.000 2.337 283 Q HA 0.375 4.715 4.340 0.000 0.000 0.270 283 Q C 0.273 175.457 176.000 -1.359 0.000 1.043 283 Q CA -0.416 54.834 55.803 -0.923 0.000 0.794 283 Q CB 2.208 30.636 28.738 -0.515 0.000 1.281 283 Q HN 0.864 nan 8.270 nan 0.000 0.446 284 L N 1.239 121.889 121.223 -0.955 0.000 2.179 284 L HA 0.107 4.447 4.340 0.000 0.000 0.208 284 L C 0.033 176.411 176.870 -0.821 0.000 1.096 284 L CA 0.995 55.248 54.840 -0.978 0.000 0.779 284 L CB 0.240 41.564 42.059 -1.224 0.000 0.922 284 L HN 0.677 nan 8.230 nan 0.000 0.443 285 F N -0.714 119.048 119.950 -0.313 0.000 2.908 285 F HA 0.255 4.782 4.527 0.000 0.000 0.328 285 F C 0.483 176.150 175.800 -0.222 0.000 1.211 285 F CA -0.561 57.299 58.000 -0.233 0.000 1.291 285 F CB -0.064 38.748 39.000 -0.312 0.000 0.962 285 F HN -0.084 nan 8.300 nan 0.000 0.505 286 S N -1.970 113.650 115.700 -0.133 0.000 2.636 286 S HA 0.806 5.276 4.470 0.000 0.000 0.266 286 S C -0.836 173.650 174.600 -0.189 0.000 1.147 286 S CA -0.829 57.293 58.200 -0.130 0.000 0.815 286 S CB 2.250 65.367 63.200 -0.137 0.000 1.119 286 S HN -0.046 nan 8.310 nan 0.000 0.470 287 S N 0.375 115.988 115.700 -0.145 0.000 2.565 287 S HA 0.648 5.118 4.470 0.000 0.000 0.274 287 S C -2.355 172.146 174.600 -0.165 0.000 1.144 287 S CA -0.922 57.184 58.200 -0.157 0.000 0.849 287 S CB 1.558 64.720 63.200 -0.064 0.000 1.103 287 S HN 0.672 nan 8.310 nan 0.000 0.455 288 P HA -0.037 nan 4.420 nan 0.000 0.217 288 P C 0.954 178.123 177.300 -0.219 0.000 1.151 288 P CA 1.111 64.051 63.100 -0.267 0.000 0.828 288 P CB -0.186 31.296 31.700 -0.364 0.000 0.788 289 H N -0.181 118.875 119.070 -0.024 0.000 2.489 289 H HA 0.174 4.730 4.556 0.000 0.000 0.293 289 H C 1.527 176.782 175.328 -0.121 0.000 1.066 289 H CA 1.485 57.514 56.048 -0.033 0.000 1.305 289 H CB -0.295 29.491 29.762 0.039 0.000 1.386 289 H HN 0.278 nan 8.280 nan 0.000 0.551 290 G N -0.794 108.008 108.800 0.004 0.000 2.325 290 G HA2 0.267 4.227 3.960 0.000 0.000 0.295 290 G HA3 0.267 4.227 3.960 0.000 0.000 0.295 290 G C -1.370 173.532 174.900 0.002 0.000 1.274 290 G CA -0.928 44.148 45.100 -0.040 0.000 0.857 290 G HN -0.016 nan 8.290 nan 0.000 0.499 291 K N 0.531 120.948 120.400 0.027 0.000 2.156 291 K HA 0.468 4.789 4.320 0.000 0.000 0.254 291 K C -0.777 175.875 176.600 0.087 0.000 0.950 291 K CA -0.534 55.775 56.287 0.037 0.000 0.849 291 K CB 1.385 33.901 32.500 0.026 0.000 1.100 291 K HN 0.515 nan 8.250 nan 0.000 0.434 292 D N 1.296 121.746 120.400 0.082 0.000 2.708 292 D HA -0.198 4.443 4.640 0.000 0.000 0.236 292 D C -0.523 175.882 176.300 0.175 0.000 1.146 292 D CA 0.922 55.004 54.000 0.137 0.000 0.662 292 D CB -1.136 39.756 40.800 0.153 0.000 1.059 292 D HN 0.371 nan 8.370 nan 0.000 0.428 293 L N 0.154 121.460 121.223 0.138 0.000 2.290 293 L HA 0.280 4.620 4.340 0.000 0.000 0.284 293 L C 2.008 178.894 176.870 0.027 0.000 1.078 293 L CA -0.603 54.309 54.840 0.121 0.000 0.815 293 L CB 0.929 43.057 42.059 0.116 0.000 1.162 293 L HN 0.155 nan 8.230 nan 0.000 0.435 294 L N 1.971 123.170 121.223 -0.040 0.000 5.241 294 L HA -0.348 3.992 4.340 0.000 0.000 0.408 294 L C -0.449 176.000 176.870 -0.701 0.000 0.834 294 L CA 1.605 56.216 54.840 -0.381 0.000 1.936 294 L CB -1.245 40.386 42.059 -0.713 0.000 1.221 294 L HN 0.450 nan 8.230 nan 0.000 0.617 295 F N -1.642 118.457 119.950 0.249 0.000 2.668 295 F HA 0.512 5.039 4.527 0.000 0.000 0.309 295 F C 0.227 176.181 175.800 0.258 0.000 1.117 295 F CA -1.261 56.942 58.000 0.338 0.000 0.951 295 F CB 0.648 39.918 39.000 0.449 0.000 1.323 295 F HN -0.291 nan 8.300 nan 0.000 0.451 296 E N 1.022 121.473 120.200 0.418 0.000 2.376 296 E HA 0.048 4.398 4.350 0.000 0.000 0.266 296 E C 0.158 176.819 176.600 0.101 0.000 1.009 296 E CA 0.231 56.729 56.400 0.164 0.000 0.902 296 E CB 0.628 30.316 29.700 -0.020 0.000 0.972 296 E HN 0.530 nan 8.360 nan 0.000 0.439 297 D N 1.068 121.485 120.400 0.028 0.000 2.271 297 D HA -0.158 4.482 4.640 0.000 0.000 0.207 297 D C 1.462 177.658 176.300 -0.174 0.000 0.983 297 D CA 1.517 55.495 54.000 -0.036 0.000 0.878 297 D CB 0.045 40.802 40.800 -0.072 0.000 0.920 297 D HN 0.399 nan 8.370 nan 0.000 0.479 298 S N -0.885 114.673 115.700 -0.236 0.000 2.558 298 S HA 0.314 4.784 4.470 0.000 0.000 0.217 298 S C 1.008 175.508 174.600 -0.168 0.000 0.975 298 S CA -0.131 57.901 58.200 -0.280 0.000 0.912 298 S CB 0.053 62.966 63.200 -0.479 0.000 0.776 298 S HN 0.210 nan 8.310 nan 0.000 0.526 299 A N 1.186 123.808 122.820 -0.330 0.000 2.406 299 A HA 0.408 4.729 4.320 0.000 0.000 0.243 299 A C 0.777 177.590 177.584 -1.285 0.000 1.082 299 A CA -0.110 51.467 52.037 -0.766 0.000 0.786 299 A CB 0.095 18.398 19.000 -1.161 0.000 1.029 299 A HN 0.625 nan 8.150 nan 0.000 0.495 300 H N 0.180 118.389 119.070 -1.435 0.000 3.255 300 H HA 0.312 4.868 4.556 0.000 0.000 0.256 300 H C 0.880 175.474 175.328 -1.223 0.000 1.049 300 H CA 0.719 56.089 56.048 -1.130 0.000 1.202 300 H CB 1.230 30.577 29.762 -0.693 0.000 1.497 300 H HN 0.918 nan 8.280 nan 0.000 0.503 301 G N 0.136 107.888 108.800 -1.746 0.000 2.427 301 G HA2 0.351 4.311 3.960 0.000 0.000 0.306 301 G HA3 0.351 4.311 3.960 0.000 0.000 0.306 301 G C -2.098 172.212 174.900 -0.982 0.000 1.280 301 G CA -0.732 43.673 45.100 -1.159 0.000 0.837 301 G HN -0.012 nan 8.290 nan 0.000 0.482 302 F N -0.275 119.842 119.950 0.278 0.000 2.551 302 F HA 0.784 5.311 4.527 0.000 0.000 0.316 302 F C 0.131 176.335 175.800 0.673 0.000 1.089 302 F CA -0.843 57.422 58.000 0.441 0.000 0.915 302 F CB 2.251 41.456 39.000 0.343 0.000 1.186 302 F HN 0.246 nan 8.300 nan 0.000 0.456 303 L N 2.119 123.789 121.223 0.744 0.000 2.346 303 L HA 0.471 4.811 4.340 0.000 0.000 0.274 303 L C -0.077 176.928 176.870 0.224 0.000 1.007 303 L CA -1.081 54.024 54.840 0.442 0.000 0.818 303 L CB 2.056 44.239 42.059 0.207 0.000 1.284 303 L HN 0.533 nan 8.230 nan 0.000 0.424 304 K N 1.600 121.790 120.400 -0.351 0.000 2.412 304 K HA 0.211 4.532 4.320 0.000 0.000 0.281 304 K C -0.719 175.761 176.600 -0.200 0.000 1.027 304 K CA -0.407 55.542 56.287 -0.562 0.000 0.989 304 K CB 0.935 32.722 32.500 -1.190 0.000 0.935 304 K HN 0.317 nan 8.250 nan 0.000 0.475 305 V N 7.832 127.691 119.914 -0.091 0.000 2.521 305 V HA 0.053 4.173 4.120 0.000 0.000 0.286 305 V C -1.825 174.237 176.094 -0.053 0.000 1.034 305 V CA -1.409 60.879 62.300 -0.021 0.000 1.045 305 V CB 0.433 32.238 31.823 -0.029 0.000 0.974 305 V HN 0.836 nan 8.190 nan 0.000 0.480 306 P HA 0.048 nan 4.420 nan 0.000 0.264 306 P C -2.400 174.886 177.300 -0.025 0.000 1.179 306 P CA -0.889 62.193 63.100 -0.030 0.000 0.763 306 P CB -0.495 31.208 31.700 0.005 0.000 0.806 307 P HA -0.108 nan 4.420 nan 0.000 0.261 307 P C 0.471 177.766 177.300 -0.008 0.000 1.165 307 P CA 0.522 63.606 63.100 -0.027 0.000 0.759 307 P CB 0.143 31.827 31.700 -0.026 0.000 0.772 308 R N 2.092 122.590 120.500 -0.004 0.000 3.127 308 R HA -0.201 4.139 4.340 0.000 0.000 0.247 308 R C -0.993 175.314 176.300 0.011 0.000 0.896 308 R CA 0.420 56.523 56.100 0.004 0.000 0.624 308 R CB -1.553 28.750 30.300 0.005 0.000 1.154 308 R HN 0.582 nan 8.270 nan 0.000 0.474 309 M N 3.214 122.825 119.600 0.018 0.000 2.078 309 M HA 0.220 4.700 4.480 0.000 0.000 0.320 309 M C -0.350 175.969 176.300 0.030 0.000 0.969 309 M CA -0.691 54.631 55.300 0.038 0.000 0.929 309 M CB 0.894 33.538 32.600 0.074 0.000 1.504 309 M HN 0.368 nan 8.290 nan 0.000 0.419 310 D N 3.782 124.184 120.400 0.004 0.000 2.433 310 D HA 0.413 5.053 4.640 0.000 0.000 0.255 310 D C 1.088 177.367 176.300 -0.035 0.000 1.226 310 D CA -0.129 53.849 54.000 -0.036 0.000 1.015 310 D CB 0.655 41.398 40.800 -0.094 0.000 1.091 310 D HN 0.584 nan 8.370 nan 0.000 0.527 311 A N 0.166 122.925 122.820 -0.101 0.000 1.917 311 A HA -0.293 4.027 4.320 0.000 0.000 0.219 311 A C 1.894 179.479 177.584 0.001 0.000 1.182 311 A CA 2.131 54.155 52.037 -0.021 0.000 0.633 311 A CB -0.884 18.117 19.000 0.001 0.000 0.819 311 A HN 0.654 nan 8.150 nan 0.000 0.448 312 K N -0.716 119.576 120.400 -0.179 0.000 2.026 312 K HA -0.082 4.238 4.320 0.000 0.000 0.208 312 K C 2.043 178.657 176.600 0.024 0.000 1.048 312 K CA 1.735 57.984 56.287 -0.063 0.000 0.929 312 K CB -0.373 32.061 32.500 -0.110 0.000 0.713 312 K HN 0.511 nan 8.250 nan 0.000 0.439 313 M N -0.207 119.406 119.600 0.023 0.000 2.202 313 M HA -0.189 4.291 4.480 0.000 0.000 0.262 313 M C 2.163 178.527 176.300 0.108 0.000 1.063 313 M CA 1.510 56.846 55.300 0.060 0.000 1.097 313 M CB -0.343 32.286 32.600 0.049 0.000 1.382 313 M HN 0.163 nan 8.290 nan 0.000 0.413 314 Y N 1.103 121.422 120.300 0.031 0.000 2.220 314 Y HA -0.091 4.459 4.550 0.000 0.000 0.291 314 Y C 1.838 177.795 175.900 0.095 0.000 1.129 314 Y CA 1.441 59.581 58.100 0.066 0.000 1.161 314 Y CB -0.128 38.382 38.460 0.082 0.000 0.997 314 Y HN 0.062 nan 8.280 nan 0.000 0.522 315 L N -0.332 120.957 121.223 0.110 0.000 2.217 315 L HA 0.159 4.499 4.340 0.000 0.000 0.211 315 L C 1.124 178.027 176.870 0.056 0.000 1.107 315 L CA 0.661 55.564 54.840 0.106 0.000 0.783 315 L CB -0.963 41.191 42.059 0.158 0.000 0.919 315 L HN 0.422 nan 8.230 nan 0.000 0.442 316 G N -1.752 107.066 108.800 0.030 0.000 2.570 316 G HA2 -0.294 3.666 3.960 0.000 0.000 0.686 316 G HA3 -0.294 3.666 3.960 0.000 0.000 0.686 316 G C -0.458 174.484 174.900 0.069 0.000 1.257 316 G CA -0.102 45.022 45.100 0.041 0.000 0.846 316 G HN 0.029 nan 8.290 nan 0.000 0.627 317 Y N 0.485 120.779 120.300 -0.010 0.000 2.286 317 Y HA 0.079 4.629 4.550 0.000 0.000 0.293 317 Y C 2.583 178.475 175.900 -0.013 0.000 1.124 317 Y CA 2.395 60.486 58.100 -0.015 0.000 1.178 317 Y CB 0.224 38.673 38.460 -0.018 0.000 1.010 317 Y HN 0.655 nan 8.280 nan 0.000 0.536 318 E N -1.593 118.459 120.200 -0.246 0.000 2.447 318 E HA -0.148 4.202 4.350 0.000 0.000 0.195 318 E C 1.406 177.920 176.600 -0.143 0.000 1.028 318 E CA 0.383 56.598 56.400 -0.308 0.000 0.876 318 E CB -0.795 28.853 29.700 -0.087 0.000 0.885 318 E HN 0.551 nan 8.360 nan 0.000 0.500 319 Y N 2.245 122.408 120.300 -0.228 0.000 2.231 319 Y HA -0.006 4.544 4.550 0.000 0.000 0.294 319 Y C 2.235 177.980 175.900 -0.259 0.000 1.120 319 Y CA 0.401 58.384 58.100 -0.195 0.000 1.141 319 Y CB -0.352 38.028 38.460 -0.134 0.000 1.022 319 Y HN -0.154 nan 8.280 nan 0.000 0.523 320 V N -0.265 119.462 119.914 -0.313 0.000 2.332 320 V HA -0.335 3.785 4.120 0.000 0.000 0.248 320 V C 2.257 178.081 176.094 -0.449 0.000 1.055 320 V CA 2.509 64.520 62.300 -0.482 0.000 1.038 320 V CB -1.151 30.492 31.823 -0.299 0.000 0.651 320 V HN 0.422 nan 8.190 nan 0.000 0.450 321 T N 0.141 114.443 114.554 -0.420 0.000 2.777 321 T HA -0.105 4.245 4.350 0.000 0.000 0.266 321 T C 2.076 176.607 174.700 -0.283 0.000 1.040 321 T CA 1.447 63.328 62.100 -0.364 0.000 1.141 321 T CB -0.394 68.182 68.868 -0.486 0.000 0.868 321 T HN 0.576 nan 8.240 nan 0.000 0.444 322 A N 1.393 124.067 122.820 -0.243 0.000 1.865 322 A HA -0.062 4.258 4.320 0.000 0.000 0.217 322 A C 2.277 179.725 177.584 -0.226 0.000 1.191 322 A CA 1.380 53.313 52.037 -0.174 0.000 0.623 322 A CB -0.893 18.095 19.000 -0.019 0.000 0.826 322 A HN 0.504 nan 8.150 nan 0.000 0.444 323 I N -1.017 119.353 120.570 -0.334 0.000 2.208 323 I HA -0.304 3.866 4.170 0.000 0.000 0.245 323 I C 2.870 178.833 176.117 -0.256 0.000 1.097 323 I CA 1.547 62.633 61.300 -0.357 0.000 1.363 323 I CB -0.309 37.305 38.000 -0.643 0.000 1.051 323 I HN 0.310 nan 8.210 nan 0.000 0.413 324 R N 0.753 121.086 120.500 -0.278 0.000 2.064 324 R HA -0.119 4.221 4.340 0.000 0.000 0.228 324 R C 1.776 177.985 176.300 -0.152 0.000 1.144 324 R CA 1.892 57.903 56.100 -0.148 0.000 0.932 324 R CB -0.531 29.703 30.300 -0.108 0.000 0.833 324 R HN 0.373 nan 8.270 nan 0.000 0.429 325 N N 0.866 119.439 118.700 -0.212 0.000 2.635 325 N HA -0.123 4.617 4.740 0.000 0.000 0.191 325 N C 0.569 175.750 175.510 -0.547 0.000 1.155 325 N CA 0.174 53.045 53.050 -0.298 0.000 0.927 325 N CB 0.051 38.368 38.487 -0.283 0.000 0.976 325 N HN 0.049 nan 8.380 nan 0.000 0.448 326 L N -0.309 120.689 121.223 -0.374 0.000 2.737 326 L HA 0.272 4.612 4.340 0.000 0.000 0.236 326 L C 0.836 177.669 176.870 -0.061 0.000 1.219 326 L CA 0.508 55.157 54.840 -0.318 0.000 1.021 326 L CB -0.124 41.845 42.059 -0.150 0.000 1.291 326 L HN -0.036 nan 8.230 nan 0.000 0.470 327 R N -2.507 117.967 120.500 -0.044 0.000 2.771 327 R HA 0.210 4.550 4.340 0.000 0.000 0.177 327 R C 1.203 177.574 176.300 0.119 0.000 0.937 327 R CA 0.181 56.335 56.100 0.090 0.000 1.536 327 R CB 0.438 30.776 30.300 0.064 0.000 1.696 327 R HN 0.159 nan 8.270 nan 0.000 0.550 328 E N -0.087 120.141 120.200 0.047 0.000 2.905 328 E HA 0.150 4.500 4.350 0.000 0.000 0.197 328 E C 0.548 177.197 176.600 0.081 0.000 1.016 328 E CA 0.384 56.825 56.400 0.069 0.000 1.307 328 E CB 0.111 29.831 29.700 0.034 0.000 1.255 328 E HN 0.159 nan 8.360 nan 0.000 0.527 329 G N 3.111 111.907 108.800 -0.007 0.000 2.202 329 G HA2 0.065 4.025 3.960 0.000 0.000 0.251 329 G HA3 0.065 4.025 3.960 0.000 0.000 0.251 329 G C 0.401 175.373 174.900 0.121 0.000 1.219 329 G CA 0.386 45.491 45.100 0.009 0.000 0.943 329 G HN -0.051 nan 8.290 nan 0.000 0.465 330 T N 1.140 115.762 114.554 0.112 0.000 2.589 330 T HA 0.245 4.595 4.350 0.000 0.000 0.342 330 T C 0.785 175.572 174.700 0.145 0.000 1.044 330 T CA -0.026 62.151 62.100 0.129 0.000 1.020 330 T CB 0.393 69.301 68.868 0.067 0.000 1.070 330 T HN 0.683 nan 8.240 nan 0.000 0.524 331 c N 0.000 118.658 118.600 0.097 0.000 2.653 331 c HA 0.000 4.570 4.570 0.000 0.000 0.325 331 c CA 0.000 56.374 56.329 0.075 0.000 1.963 331 c CB 0.000 42.547 42.510 0.062 0.000 2.134 331 c HN 0.000 nan 8.230 nan 0.000 0.568