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_C 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 0.000 176.304 176.300 0.007 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 1.116 121.521 120.400 0.009 0.000 2.408 4 K HA 0.196 4.518 4.320 0.002 0.000 0.231 4 K C -0.240 176.366 176.600 0.011 0.000 1.261 4 K CA 0.427 56.724 56.287 0.015 0.000 1.193 4 K CB 0.187 32.697 32.500 0.018 0.000 1.431 4 K HN 0.050 nan 8.250 nan 0.000 0.243 5 T N 0.545 115.106 114.554 0.011 0.000 2.881 5 T HA 0.203 4.554 4.350 0.002 0.000 0.291 5 T C -0.330 174.384 174.700 0.024 0.000 0.990 5 T CA -0.710 61.395 62.100 0.007 0.000 0.976 5 T CB 1.634 70.499 68.868 -0.005 0.000 0.970 5 T HN -0.043 nan 8.240 nan 0.000 0.438 6 V N 4.855 124.795 119.914 0.044 0.000 2.408 6 V HA 0.325 4.446 4.120 0.002 0.000 0.267 6 V C 0.519 176.671 176.094 0.097 0.000 1.047 6 V CA -0.714 61.635 62.300 0.082 0.000 0.937 6 V CB 0.290 32.210 31.823 0.162 0.000 0.999 6 V HN 0.705 nan 8.190 nan 0.000 0.472 7 R N 4.857 125.397 120.500 0.066 0.000 2.205 7 R HA 0.226 4.568 4.340 0.002 0.000 0.342 7 R C -0.492 175.873 176.300 0.107 0.000 1.058 7 R CA -0.331 55.815 56.100 0.076 0.000 0.904 7 R CB 0.937 31.254 30.300 0.028 0.000 1.089 7 R HN 0.723 nan 8.270 nan 0.000 0.471 8 W N 4.331 125.647 121.300 0.026 0.000 2.316 8 W HA 0.201 4.864 4.660 0.004 0.000 0.321 8 W C -0.474 176.069 176.519 0.041 0.000 1.203 8 W CA -1.109 56.272 57.345 0.059 0.000 1.214 8 W CB 1.477 31.006 29.460 0.115 0.000 1.169 8 W HN 0.459 nan 8.180 nan 0.000 0.561 9 c N 6.420 125.006 118.600 -0.022 0.000 2.225 9 c HA 0.651 5.222 4.570 0.002 0.000 0.328 9 c C 0.470 174.712 174.090 0.254 0.000 1.187 9 c CA -0.372 56.002 56.329 0.075 0.000 1.665 9 c CB -1.357 41.123 42.510 -0.050 0.000 2.253 9 c HN 0.546 nan 8.230 nan 0.000 0.497 10 A N 5.666 128.627 122.820 0.234 0.000 2.309 10 A HA 0.534 4.855 4.320 0.002 0.000 0.290 10 A C -0.084 177.564 177.584 0.106 0.000 1.206 10 A CA -0.232 51.921 52.037 0.193 0.000 0.850 10 A CB 0.424 19.514 19.000 0.149 0.000 1.118 10 A HN 0.827 nan 8.150 nan 0.000 0.523 11 V N 3.794 123.772 119.914 0.106 0.000 2.313 11 V HA 0.435 4.556 4.120 0.002 0.000 0.252 11 V C 0.720 176.819 176.094 0.008 0.000 1.112 11 V CA 1.144 63.474 62.300 0.050 0.000 0.984 11 V CB -1.218 30.646 31.823 0.069 0.000 1.157 11 V HN 1.367 nan 8.190 nan 0.000 0.493 12 S N 3.149 118.835 115.700 -0.023 0.000 4.040 12 S HA -0.154 4.317 4.470 0.002 0.000 0.642 12 S C 1.278 175.820 174.600 -0.097 0.000 1.461 12 S CA 0.310 58.461 58.200 -0.081 0.000 1.622 12 S CB -0.319 62.801 63.200 -0.133 0.000 0.325 12 S HN 0.783 nan 8.310 nan 0.000 1.782 13 E N 0.417 120.505 120.200 -0.187 0.000 2.130 13 E HA -0.195 4.156 4.350 0.002 0.000 0.196 13 E C 1.638 178.166 176.600 -0.120 0.000 0.998 13 E CA 2.402 58.692 56.400 -0.183 0.000 0.806 13 E CB -0.459 29.099 29.700 -0.237 0.000 0.738 13 E HN 0.807 nan 8.360 nan 0.000 0.459 14 H N 0.520 119.588 119.070 -0.003 0.000 2.268 14 H HA 0.029 4.588 4.556 0.005 0.000 0.304 14 H C 2.264 177.612 175.328 0.034 0.000 1.064 14 H CA 0.907 56.963 56.048 0.013 0.000 1.316 14 H CB -0.039 29.762 29.762 0.064 0.000 1.386 14 H HN 0.125 nan 8.280 nan 0.000 0.496 15 E N 0.866 121.179 120.200 0.187 0.000 2.108 15 E HA -0.316 4.035 4.350 0.002 0.000 0.203 15 E C 2.474 179.136 176.600 0.102 0.000 1.022 15 E CA 0.908 57.389 56.400 0.135 0.000 0.823 15 E CB -0.229 29.547 29.700 0.127 0.000 0.744 15 E HN 0.499 nan 8.360 nan 0.000 0.456 16 A N 0.841 123.700 122.820 0.065 0.000 1.892 16 A HA -0.252 4.069 4.320 0.002 0.000 0.218 16 A C 2.421 180.026 177.584 0.034 0.000 1.188 16 A CA 2.404 54.467 52.037 0.043 0.000 0.631 16 A CB -1.064 17.939 19.000 0.005 0.000 0.822 16 A HN 0.272 nan 8.150 nan 0.000 0.447 17 T N -0.591 113.962 114.554 -0.002 0.000 2.788 17 T HA -0.134 4.217 4.350 0.002 0.000 0.268 17 T C 1.939 176.692 174.700 0.088 0.000 1.044 17 T CA 1.634 63.699 62.100 -0.058 0.000 1.139 17 T CB -0.171 68.484 68.868 -0.355 0.000 0.867 17 T HN 0.623 nan 8.240 nan 0.000 0.454 18 K N 0.287 120.795 120.400 0.179 0.000 2.026 18 K HA -0.115 4.206 4.320 0.002 0.000 0.208 18 K C 2.665 179.417 176.600 0.253 0.000 1.048 18 K CA 1.309 57.768 56.287 0.286 0.000 0.929 18 K CB -0.626 32.013 32.500 0.232 0.000 0.713 18 K HN 0.330 nan 8.250 nan 0.000 0.439 19 c N 1.192 119.895 118.600 0.172 0.000 2.393 19 c HA -0.154 4.418 4.570 0.002 0.000 0.276 19 c C 2.837 176.977 174.090 0.084 0.000 1.215 19 c CA 1.807 58.234 56.329 0.164 0.000 1.743 19 c CB -0.837 41.749 42.510 0.126 0.000 2.044 19 c HN 0.683 nan 8.230 nan 0.000 0.464 20 Q N 1.145 120.971 119.800 0.043 0.000 2.234 20 Q HA -0.125 4.216 4.340 0.002 0.000 0.206 20 Q C 2.158 178.131 176.000 -0.045 0.000 0.980 20 Q CA 2.606 58.400 55.803 -0.015 0.000 0.869 20 Q CB -0.345 28.383 28.738 -0.016 0.000 0.912 20 Q HN 0.850 nan 8.270 nan 0.000 0.436 21 S N -1.262 114.445 115.700 0.012 0.000 2.486 21 S HA 0.003 4.474 4.470 0.002 0.000 0.220 21 S C 1.638 176.055 174.600 -0.304 0.000 1.011 21 S CA 0.091 58.273 58.200 -0.031 0.000 0.921 21 S CB -0.523 62.785 63.200 0.181 0.000 0.785 21 S HN 0.419 nan 8.310 nan 0.000 0.517 22 F N 3.796 123.408 119.950 -0.563 0.000 2.075 22 F HA 0.077 4.605 4.527 0.002 0.000 0.297 22 F C 2.448 177.946 175.800 -0.504 0.000 1.113 22 F CA 1.424 58.885 58.000 -0.898 0.000 1.218 22 F CB -1.062 37.743 39.000 -0.325 0.000 0.984 22 F HN 0.250 nan 8.300 nan 0.000 0.472 23 R N 0.236 120.493 120.500 -0.406 0.000 2.112 23 R HA -0.231 4.110 4.340 0.002 0.000 0.242 23 R C 1.920 178.045 176.300 -0.292 0.000 1.137 23 R CA 2.481 58.349 56.100 -0.386 0.000 0.944 23 R CB -0.696 29.465 30.300 -0.233 0.000 0.857 23 R HN 0.241 nan 8.270 nan 0.000 0.435 24 D N -1.002 119.232 120.400 -0.276 0.000 2.149 24 D HA -0.084 4.557 4.640 0.002 0.000 0.201 24 D C 1.821 177.930 176.300 -0.319 0.000 0.972 24 D CA 1.336 55.163 54.000 -0.287 0.000 0.835 24 D CB -0.193 40.412 40.800 -0.324 0.000 0.966 24 D HN 0.480 nan 8.370 nan 0.000 0.476 25 H N -0.745 118.152 119.070 -0.289 0.000 2.403 25 H HA 0.093 4.650 4.556 0.001 0.000 0.298 25 H C 2.034 177.385 175.328 0.039 0.000 1.059 25 H CA 0.729 56.655 56.048 -0.204 0.000 1.363 25 H CB 0.125 29.546 29.762 -0.568 0.000 1.410 25 H HN -0.006 nan 8.280 nan 0.000 0.528 26 M N 0.522 120.188 119.600 0.110 0.000 2.149 26 M HA -0.179 4.303 4.480 0.002 0.000 0.261 26 M C 2.137 178.442 176.300 0.009 0.000 1.064 26 M CA 1.367 56.764 55.300 0.162 0.000 1.102 26 M CB -0.557 32.057 32.600 0.024 0.000 1.369 26 M HN 0.192 nan 8.290 nan 0.000 0.408 27 K N 0.334 120.698 120.400 -0.060 0.000 2.152 27 K HA -0.149 4.172 4.320 0.002 0.000 0.206 27 K C 2.045 178.617 176.600 -0.047 0.000 1.048 27 K CA 1.870 58.116 56.287 -0.069 0.000 0.933 27 K CB 0.114 32.556 32.500 -0.096 0.000 0.721 27 K HN 0.415 nan 8.250 nan 0.000 0.447 28 S N -1.210 114.475 115.700 -0.025 0.000 2.456 28 S HA -0.005 4.466 4.470 0.002 0.000 0.224 28 S C 1.891 176.483 174.600 -0.014 0.000 1.035 28 S CA 0.348 58.540 58.200 -0.013 0.000 0.940 28 S CB 0.247 63.448 63.200 0.001 0.000 0.799 28 S HN 0.066 nan 8.310 nan 0.000 0.508 29 V N 0.875 120.776 119.914 -0.021 0.000 2.725 29 V HA 0.333 4.455 4.120 0.002 0.000 0.247 29 V C 0.671 176.623 176.094 -0.238 0.000 1.058 29 V CA 0.563 62.772 62.300 -0.152 0.000 1.080 29 V CB -0.264 31.400 31.823 -0.266 0.000 0.713 29 V HN 0.365 nan 8.190 nan 0.000 0.465 30 I N 2.082 122.549 120.570 -0.172 0.000 2.428 30 I HA 0.277 4.449 4.170 0.002 0.000 0.289 30 I C -1.739 174.341 176.117 -0.061 0.000 1.019 30 I CA -2.291 58.937 61.300 -0.120 0.000 1.351 30 I CB 0.898 38.853 38.000 -0.074 0.000 1.412 30 I HN 0.136 nan 8.210 nan 0.000 0.513 31 P HA 0.019 nan 4.420 nan 0.000 0.270 31 P C 0.676 177.965 177.300 -0.018 0.000 1.223 31 P CA -0.114 62.974 63.100 -0.021 0.000 0.785 31 P CB 0.635 32.331 31.700 -0.006 0.000 0.923 32 S N 1.306 116.997 115.700 -0.015 0.000 2.389 32 S HA -0.231 4.240 4.470 0.002 0.000 0.231 32 S C 1.054 175.647 174.600 -0.012 0.000 1.052 32 S CA 2.306 60.497 58.200 -0.015 0.000 1.053 32 S CB -0.972 62.221 63.200 -0.011 0.000 0.886 32 S HN 0.676 nan 8.310 nan 0.000 0.456 33 D N 0.045 120.441 120.400 -0.006 0.000 2.349 33 D HA 0.286 4.927 4.640 0.002 0.000 0.214 33 D C 1.018 177.320 176.300 0.003 0.000 1.063 33 D CA 0.384 54.383 54.000 -0.001 0.000 0.847 33 D CB -0.655 40.147 40.800 0.004 0.000 0.933 33 D HN 0.419 nan 8.370 nan 0.000 0.513 34 G N 0.981 109.780 108.800 -0.001 0.000 2.570 34 G HA2 0.397 4.358 3.960 0.002 0.000 0.276 34 G HA3 0.397 4.358 3.960 0.002 0.000 0.276 34 G C -2.247 172.653 174.900 0.001 0.000 1.346 34 G CA -1.085 44.017 45.100 0.003 0.000 1.034 34 G HN 0.051 nan 8.290 nan 0.000 0.512 35 P HA 0.256 nan 4.420 nan 0.000 0.275 35 P C -0.470 176.817 177.300 -0.022 0.000 1.227 35 P CA -0.142 62.961 63.100 0.005 0.000 0.781 35 P CB 1.655 33.368 31.700 0.022 0.000 0.906 36 S N 1.541 117.223 115.700 -0.029 0.000 2.681 36 S HA 0.604 5.075 4.470 0.002 0.000 0.299 36 S C -0.932 173.613 174.600 -0.091 0.000 1.113 36 S CA -0.743 57.417 58.200 -0.066 0.000 1.013 36 S CB 0.996 64.168 63.200 -0.048 0.000 1.076 36 S HN 0.301 nan 8.310 nan 0.000 0.534 37 V N 2.078 121.893 119.914 -0.165 0.000 2.709 37 V HA 0.868 4.989 4.120 0.002 0.000 0.308 37 V C -0.397 175.620 176.094 -0.128 0.000 1.062 37 V CA -0.205 61.986 62.300 -0.182 0.000 0.901 37 V CB 1.387 32.927 31.823 -0.471 0.000 1.003 37 V HN 1.166 nan 8.190 nan 0.000 0.425 38 A N 4.942 127.741 122.820 -0.035 0.000 2.384 38 A HA 0.832 5.153 4.320 0.002 0.000 0.312 38 A C -0.791 176.821 177.584 0.046 0.000 1.113 38 A CA -0.470 51.559 52.037 -0.013 0.000 0.779 38 A CB 1.636 20.634 19.000 -0.003 0.000 1.307 38 A HN 0.924 nan 8.150 nan 0.000 0.436 39 c N 1.348 119.971 118.600 0.038 0.000 2.319 39 c HA 0.641 5.212 4.570 0.002 0.000 0.323 39 c C -0.111 174.015 174.090 0.060 0.000 1.277 39 c CA -0.600 55.777 56.329 0.080 0.000 1.517 39 c CB 0.282 42.828 42.510 0.061 0.000 2.206 39 c HN 0.574 nan 8.230 nan 0.000 0.486 40 V N 3.881 123.841 119.914 0.078 0.000 2.417 40 V HA 0.442 4.563 4.120 0.002 0.000 0.291 40 V C 0.065 176.186 176.094 0.045 0.000 1.024 40 V CA -0.575 61.751 62.300 0.042 0.000 0.861 40 V CB 1.441 33.280 31.823 0.027 0.000 0.985 40 V HN 0.812 nan 8.190 nan 0.000 0.436 41 K N 4.695 125.108 120.400 0.021 0.000 2.183 41 K HA 0.568 4.889 4.320 0.002 0.000 0.274 41 K C -0.816 175.780 176.600 -0.006 0.000 1.009 41 K CA -0.674 55.620 56.287 0.013 0.000 0.888 41 K CB 0.878 33.376 32.500 -0.002 0.000 1.078 41 K HN 0.516 nan 8.250 nan 0.000 0.459 42 K N 1.753 122.148 120.400 -0.009 0.000 2.482 42 K HA 0.346 4.667 4.320 0.002 0.000 0.257 42 K C 0.062 176.635 176.600 -0.045 0.000 0.969 42 K CA -0.572 55.697 56.287 -0.031 0.000 0.842 42 K CB 1.809 34.289 32.500 -0.033 0.000 1.359 42 K HN 0.633 nan 8.250 nan 0.000 0.441 43 A N 0.468 123.249 122.820 -0.065 0.000 2.066 43 A HA -0.006 4.316 4.320 0.002 0.000 0.218 43 A C 0.435 177.960 177.584 -0.098 0.000 1.157 43 A CA 1.431 53.418 52.037 -0.084 0.000 0.670 43 A CB -0.159 18.791 19.000 -0.084 0.000 0.804 43 A HN 0.652 nan 8.150 nan 0.000 0.453 44 S N -3.017 112.628 115.700 -0.092 0.000 2.547 44 S HA 0.380 4.851 4.470 0.002 0.000 0.270 44 S C 0.417 174.968 174.600 -0.082 0.000 1.150 44 S CA -0.087 58.056 58.200 -0.096 0.000 0.850 44 S CB 0.081 63.177 63.200 -0.174 0.000 1.118 44 S HN 0.898 nan 8.310 nan 0.000 0.461 45 Y N 1.672 121.975 120.300 0.005 0.000 2.173 45 Y HA -0.147 4.404 4.550 0.002 0.000 0.282 45 Y C 1.712 177.615 175.900 0.004 0.000 1.192 45 Y CA 1.758 59.876 58.100 0.029 0.000 1.176 45 Y CB -0.564 37.940 38.460 0.073 0.000 0.969 45 Y HN 0.552 nan 8.280 nan 0.000 0.519 46 L N 1.098 121.634 121.223 -1.146 0.000 2.141 46 L HA -0.105 4.236 4.340 0.002 0.000 0.209 46 L C 1.625 178.284 176.870 -0.351 0.000 1.094 46 L CA 1.794 56.121 54.840 -0.855 0.000 0.763 46 L CB -0.836 40.672 42.059 -0.919 0.000 0.908 46 L HN 0.245 nan 8.230 nan 0.000 0.437 47 D N -1.324 118.916 120.400 -0.267 0.000 2.149 47 D HA -0.136 4.505 4.640 0.002 0.000 0.201 47 D C 2.316 178.554 176.300 -0.103 0.000 0.972 47 D CA 1.371 55.280 54.000 -0.151 0.000 0.835 47 D CB -0.288 40.440 40.800 -0.119 0.000 0.966 47 D HN 0.390 nan 8.370 nan 0.000 0.476 48 c N 0.671 119.223 118.600 -0.079 0.000 2.413 48 c HA -0.094 4.477 4.570 0.002 0.000 0.277 48 c C 2.832 176.896 174.090 -0.043 0.000 1.265 48 c CA 0.077 56.382 56.329 -0.040 0.000 1.752 48 c CB -0.962 41.554 42.510 0.010 0.000 1.998 48 c HN 0.340 nan 8.230 nan 0.000 0.489 49 I N 0.476 121.023 120.570 -0.039 0.000 2.163 49 I HA -0.228 3.943 4.170 0.002 0.000 0.243 49 I C 2.760 178.845 176.117 -0.053 0.000 1.085 49 I CA 1.584 62.867 61.300 -0.029 0.000 1.347 49 I CB -0.465 37.529 38.000 -0.009 0.000 1.044 49 I HN 0.352 nan 8.210 nan 0.000 0.408 50 R N 0.644 121.101 120.500 -0.072 0.000 2.115 50 R HA -0.021 4.320 4.340 0.002 0.000 0.226 50 R C 2.376 178.642 176.300 -0.056 0.000 1.100 50 R CA 1.240 57.301 56.100 -0.066 0.000 0.980 50 R CB -0.442 29.813 30.300 -0.076 0.000 0.875 50 R HN 0.348 nan 8.270 nan 0.000 0.445 51 A N 1.618 124.404 122.820 -0.056 0.000 1.902 51 A HA -0.123 4.199 4.320 0.002 0.000 0.217 51 A C 2.181 179.736 177.584 -0.048 0.000 1.181 51 A CA 1.086 53.094 52.037 -0.049 0.000 0.623 51 A CB -0.410 18.562 19.000 -0.046 0.000 0.818 51 A HN 0.139 nan 8.150 nan 0.000 0.443 52 I N -0.281 120.256 120.570 -0.055 0.000 2.179 52 I HA -0.276 3.895 4.170 0.002 0.000 0.242 52 I C 2.938 179.028 176.117 -0.045 0.000 1.088 52 I CA 1.160 62.425 61.300 -0.058 0.000 1.357 52 I CB -0.237 37.719 38.000 -0.073 0.000 1.051 52 I HN 0.346 nan 8.210 nan 0.000 0.409 53 A N 0.352 123.147 122.820 -0.042 0.000 2.019 53 A HA -0.071 4.250 4.320 0.002 0.000 0.219 53 A C 2.315 179.878 177.584 -0.034 0.000 1.164 53 A CA 1.628 53.643 52.037 -0.037 0.000 0.644 53 A CB -0.662 18.314 19.000 -0.041 0.000 0.805 53 A HN 0.441 nan 8.150 nan 0.000 0.449 54 A N -1.208 121.590 122.820 -0.036 0.000 2.238 54 A HA 0.233 4.555 4.320 0.002 0.000 0.208 54 A C 0.959 178.526 177.584 -0.028 0.000 1.177 54 A CA 0.853 52.871 52.037 -0.032 0.000 0.804 54 A CB -0.547 18.432 19.000 -0.035 0.000 0.823 54 A HN 0.786 nan 8.150 nan 0.000 0.482 55 N N -0.682 118.000 118.700 -0.029 0.000 2.776 55 N HA -0.172 4.569 4.740 0.002 0.000 0.249 55 N C 0.175 175.670 175.510 -0.024 0.000 1.111 55 N CA 1.401 54.436 53.050 -0.025 0.000 0.711 55 N CB -1.711 36.764 38.487 -0.019 0.000 1.065 55 N HN 0.704 nan 8.380 nan 0.000 0.556 56 E N -1.245 118.938 120.200 -0.028 0.000 2.476 56 E HA 0.466 4.817 4.350 0.002 0.000 0.199 56 E C 0.459 177.044 176.600 -0.026 0.000 1.021 56 E CA 0.596 56.981 56.400 -0.025 0.000 0.907 56 E CB 0.585 30.269 29.700 -0.026 0.000 0.974 56 E HN 0.500 nan 8.360 nan 0.000 0.489 57 A N 0.189 122.987 122.820 -0.036 0.000 2.581 57 A HA 0.377 4.699 4.320 0.002 0.000 0.290 57 A C -0.944 176.601 177.584 -0.066 0.000 1.119 57 A CA -0.707 51.302 52.037 -0.046 0.000 0.670 57 A CB 1.060 20.026 19.000 -0.057 0.000 1.280 57 A HN -0.052 nan 8.150 nan 0.000 0.425 58 D N -0.573 119.770 120.400 -0.094 0.000 2.514 58 D HA 0.436 5.078 4.640 0.002 0.000 0.249 58 D C 0.536 176.717 176.300 -0.199 0.000 1.036 58 D CA 1.394 55.330 54.000 -0.106 0.000 0.911 58 D CB 0.968 41.733 40.800 -0.059 0.000 1.145 58 D HN 0.881 nan 8.370 nan 0.000 0.495 59 A N 0.590 123.185 122.820 -0.376 0.000 2.549 59 A HA 0.645 4.966 4.320 0.002 0.000 0.297 59 A C -1.515 175.471 177.584 -0.996 0.000 1.061 59 A CA -0.612 51.014 52.037 -0.684 0.000 0.690 59 A CB 2.491 20.914 19.000 -0.962 0.000 1.287 59 A HN -0.044 nan 8.150 nan 0.000 0.402 60 V N 0.926 120.405 119.914 -0.726 0.000 3.023 60 V HA 0.617 4.739 4.120 0.002 0.000 0.294 60 V C -0.825 175.252 176.094 -0.029 0.000 1.324 60 V CA -0.258 61.799 62.300 -0.406 0.000 0.979 60 V CB 2.517 34.251 31.823 -0.148 0.000 1.093 60 V HN 1.126 nan 8.190 nan 0.000 0.434 61 T N 7.495 122.205 114.554 0.260 0.000 2.749 61 T HA 0.653 5.004 4.350 0.002 0.000 0.295 61 T C -0.370 174.482 174.700 0.254 0.000 0.936 61 T CA -0.116 62.200 62.100 0.361 0.000 1.060 61 T CB 0.488 69.696 68.868 0.565 0.000 0.904 61 T HN 0.506 nan 8.240 nan 0.000 0.500 62 L N 2.492 123.826 121.223 0.184 0.000 2.362 62 L HA 0.460 4.802 4.340 0.002 0.000 0.271 62 L C 0.542 177.342 176.870 -0.117 0.000 1.002 62 L CA -1.218 53.643 54.840 0.037 0.000 0.818 62 L CB 1.763 43.843 42.059 0.035 0.000 1.298 62 L HN 0.638 nan 8.230 nan 0.000 0.420 63 D N 1.482 121.553 120.400 -0.548 0.000 2.449 63 D HA 0.001 4.643 4.640 0.002 0.000 0.236 63 D C 0.885 177.141 176.300 -0.074 0.000 1.149 63 D CA 0.533 54.059 54.000 -0.790 0.000 0.878 63 D CB 1.790 42.240 40.800 -0.584 0.000 1.198 63 D HN 0.694 nan 8.370 nan 0.000 0.446 64 A N 4.079 127.021 122.820 0.205 0.000 1.892 64 A HA -0.164 4.158 4.320 0.002 0.000 0.218 64 A C 2.156 179.898 177.584 0.264 0.000 1.188 64 A CA 2.272 54.514 52.037 0.342 0.000 0.631 64 A CB -1.309 17.986 19.000 0.492 0.000 0.822 64 A HN 0.772 nan 8.150 nan 0.000 0.447 65 G N -0.268 108.685 108.800 0.255 0.000 2.547 65 G HA2 -0.277 3.684 3.960 0.002 0.000 0.221 65 G HA3 -0.277 3.684 3.960 0.002 0.000 0.221 65 G C 1.520 176.493 174.900 0.122 0.000 1.140 65 G CA 1.292 46.491 45.100 0.165 0.000 0.760 65 G HN 0.470 nan 8.290 nan 0.000 0.583 66 L N 0.110 121.365 121.223 0.053 0.000 2.131 66 L HA -0.024 4.318 4.340 0.002 0.000 0.206 66 L C 2.986 179.922 176.870 0.110 0.000 1.087 66 L CA 0.244 55.095 54.840 0.018 0.000 0.767 66 L CB -0.517 41.421 42.059 -0.201 0.000 0.917 66 L HN 0.091 nan 8.230 nan 0.000 0.441 67 V N -0.378 119.613 119.914 0.128 0.000 2.370 67 V HA -0.361 3.760 4.120 0.002 0.000 0.252 67 V C 2.263 178.480 176.094 0.205 0.000 1.068 67 V CA 2.140 64.533 62.300 0.155 0.000 1.061 67 V CB -0.843 31.083 31.823 0.171 0.000 0.656 67 V HN 0.435 nan 8.190 nan 0.000 0.455 68 Y N 1.378 121.743 120.300 0.110 0.000 2.220 68 Y HA -0.178 4.373 4.550 0.002 0.000 0.291 68 Y C 2.282 178.266 175.900 0.141 0.000 1.129 68 Y CA 1.824 60.006 58.100 0.138 0.000 1.161 68 Y CB -0.414 38.068 38.460 0.037 0.000 0.997 68 Y HN 0.300 nan 8.280 nan 0.000 0.522 69 D N 0.346 120.773 120.400 0.045 0.000 2.116 69 D HA -0.244 4.397 4.640 0.002 0.000 0.193 69 D C 2.279 178.537 176.300 -0.070 0.000 0.998 69 D CA 1.826 55.802 54.000 -0.039 0.000 0.836 69 D CB -0.659 40.208 40.800 0.111 0.000 0.951 69 D HN 0.479 nan 8.370 nan 0.000 0.449 70 A N -0.144 122.691 122.820 0.026 0.000 1.972 70 A HA -0.198 4.123 4.320 0.002 0.000 0.219 70 A C 2.147 179.734 177.584 0.005 0.000 1.169 70 A CA 1.504 53.558 52.037 0.027 0.000 0.635 70 A CB -1.038 18.005 19.000 0.073 0.000 0.810 70 A HN 0.527 nan 8.150 nan 0.000 0.446 71 Y N -0.642 119.595 120.300 -0.105 0.000 2.395 71 Y HA 0.252 4.803 4.550 0.002 0.000 0.293 71 Y C 0.579 176.392 175.900 -0.145 0.000 1.123 71 Y CA -0.274 57.765 58.100 -0.102 0.000 1.227 71 Y CB -0.167 38.250 38.460 -0.071 0.000 1.012 71 Y HN 0.142 nan 8.280 nan 0.000 0.552 72 L N 2.405 123.233 121.223 -0.658 0.000 2.490 72 L HA 0.228 4.570 4.340 0.002 0.000 0.274 72 L C 0.625 177.225 176.870 -0.451 0.000 1.201 72 L CA 0.156 54.543 54.840 -0.755 0.000 0.869 72 L CB -0.020 41.710 42.059 -0.548 0.000 1.123 72 L HN 0.365 nan 8.230 nan 0.000 0.484 73 A N 6.885 129.465 122.820 -0.401 0.000 2.520 73 A HA 0.394 4.715 4.320 0.002 0.000 0.235 73 A C -1.575 175.909 177.584 -0.166 0.000 1.065 73 A CA -0.449 51.450 52.037 -0.230 0.000 0.764 73 A CB -0.451 18.443 19.000 -0.177 0.000 1.002 73 A HN 0.760 nan 8.150 nan 0.000 0.502 74 P HA 0.126 nan 4.420 nan 0.000 0.272 74 P C 0.202 177.451 177.300 -0.085 0.000 1.408 74 P CA 0.052 63.095 63.100 -0.095 0.000 0.996 74 P CB 0.100 31.758 31.700 -0.070 0.000 1.481 75 N N 1.272 119.913 118.700 -0.100 0.000 2.109 75 N HA -0.087 4.654 4.740 0.002 0.000 0.188 75 N C -0.087 175.389 175.510 -0.058 0.000 1.034 75 N CA 0.463 53.468 53.050 -0.075 0.000 0.846 75 N CB -0.555 37.888 38.487 -0.073 0.000 1.010 75 N HN -0.067 nan 8.380 nan 0.000 0.425 76 N N 0.814 119.466 118.700 -0.079 0.000 2.642 76 N HA -0.167 4.574 4.740 0.002 0.000 0.269 76 N C -1.345 174.186 175.510 0.035 0.000 1.073 76 N CA 0.729 53.770 53.050 -0.014 0.000 0.748 76 N CB -1.453 37.029 38.487 -0.007 0.000 0.894 76 N HN 0.330 nan 8.380 nan 0.000 0.548 77 L N -0.217 121.037 121.223 0.051 0.000 2.334 77 L HA 0.474 4.815 4.340 0.002 0.000 0.272 77 L C 0.826 177.745 176.870 0.081 0.000 1.020 77 L CA -0.836 54.033 54.840 0.048 0.000 0.812 77 L CB 1.483 43.555 42.059 0.021 0.000 1.264 77 L HN 0.011 nan 8.230 nan 0.000 0.439 78 K N 2.391 122.818 120.400 0.045 0.000 2.207 78 K HA 0.473 4.795 4.320 0.002 0.000 0.255 78 K C -2.567 174.031 176.600 -0.004 0.000 0.941 78 K CA -1.800 54.505 56.287 0.030 0.000 0.825 78 K CB 1.883 34.394 32.500 0.018 0.000 1.119 78 K HN 0.289 nan 8.250 nan 0.000 0.430 79 P HA 0.026 nan 4.420 nan 0.000 0.271 79 P C -0.044 177.205 177.300 -0.085 0.000 1.216 79 P CA -0.133 62.900 63.100 -0.112 0.000 0.776 79 P CB 1.310 32.818 31.700 -0.322 0.000 0.881 80 V N 2.669 122.557 119.914 -0.044 0.000 3.251 80 V HA 0.095 4.217 4.120 0.002 0.000 0.239 80 V C 0.381 176.503 176.094 0.046 0.000 1.332 80 V CA 0.564 62.865 62.300 0.002 0.000 1.224 80 V CB 0.973 32.810 31.823 0.024 0.000 1.004 80 V HN 0.281 nan 8.190 nan 0.000 0.464 81 V N 0.791 120.766 119.914 0.101 0.000 2.623 81 V HA 0.819 4.940 4.120 0.002 0.000 0.304 81 V C -0.324 175.920 176.094 0.251 0.000 1.054 81 V CA -0.519 61.909 62.300 0.213 0.000 0.882 81 V CB 1.468 33.474 31.823 0.304 0.000 1.002 81 V HN 0.268 nan 8.190 nan 0.000 0.424 82 A N 3.622 126.624 122.820 0.303 0.000 2.303 82 A HA 0.720 5.042 4.320 0.002 0.000 0.317 82 A C 0.028 177.902 177.584 0.483 0.000 1.149 82 A CA -0.515 51.729 52.037 0.345 0.000 0.822 82 A CB 0.507 19.701 19.000 0.324 0.000 1.131 82 A HN 0.842 nan 8.150 nan 0.000 0.493 83 E N 0.060 120.501 120.200 0.403 0.000 2.390 83 E HA 0.397 4.748 4.350 0.002 0.000 0.261 83 E C -0.879 175.618 176.600 -0.171 0.000 1.076 83 E CA 0.343 56.822 56.400 0.132 0.000 0.905 83 E CB 0.654 30.409 29.700 0.092 0.000 0.984 83 E HN 0.540 nan 8.360 nan 0.000 0.427 84 F N 0.213 119.851 119.950 -0.520 0.000 2.588 84 F HA 0.556 5.085 4.527 0.004 0.000 0.314 84 F C -1.295 174.042 175.800 -0.771 0.000 1.069 84 F CA -0.977 56.624 58.000 -0.665 0.000 0.931 84 F CB 0.597 39.435 39.000 -0.269 0.000 1.260 84 F HN 0.279 nan 8.300 nan 0.000 0.465 85 Y N 0.767 121.101 120.300 0.057 0.000 2.853 85 Y HA 0.796 5.347 4.550 0.002 0.000 0.332 85 Y C 1.462 177.303 175.900 -0.098 0.000 1.229 85 Y CA -0.695 57.338 58.100 -0.112 0.000 1.177 85 Y CB 0.189 38.548 38.460 -0.167 0.000 1.435 85 Y HN 1.007 nan 8.280 nan 0.000 0.659 86 G N 0.385 109.166 108.800 -0.032 0.000 3.879 86 G HA2 -0.209 3.753 3.960 0.002 0.000 0.318 86 G HA3 -0.209 3.753 3.960 0.002 0.000 0.318 86 G C -0.098 174.492 174.900 -0.516 0.000 1.344 86 G CA 0.751 45.744 45.100 -0.177 0.000 1.024 86 G HN 1.405 nan 8.290 nan 0.000 0.681 87 S N -1.432 114.055 115.700 -0.354 0.000 2.615 87 S HA 0.714 5.185 4.470 0.002 0.000 0.269 87 S C 0.267 174.904 174.600 0.062 0.000 1.161 87 S CA 0.247 58.227 58.200 -0.367 0.000 0.817 87 S CB 1.932 65.019 63.200 -0.187 0.000 1.131 87 S HN 0.614 nan 8.310 nan 0.000 0.467 88 K N 0.332 120.825 120.400 0.156 0.000 2.097 88 K HA -0.036 4.285 4.320 0.002 0.000 0.205 88 K C 1.192 177.820 176.600 0.047 0.000 1.050 88 K CA 1.496 57.938 56.287 0.259 0.000 0.938 88 K CB -0.233 32.394 32.500 0.211 0.000 0.718 88 K HN 0.603 nan 8.250 nan 0.000 0.442 89 E N 0.563 120.771 120.200 0.013 0.000 2.268 89 E HA -0.133 4.218 4.350 0.002 0.000 0.195 89 E C -0.147 176.420 176.600 -0.056 0.000 0.995 89 E CA 0.916 57.302 56.400 -0.023 0.000 0.836 89 E CB 0.098 29.787 29.700 -0.018 0.000 0.763 89 E HN 0.179 nan 8.360 nan 0.000 0.491 90 D N -0.709 119.648 120.400 -0.071 0.000 2.823 90 D HA 0.149 4.790 4.640 0.002 0.000 0.255 90 D C -2.822 173.415 176.300 -0.104 0.000 1.257 90 D CA -2.059 51.892 54.000 -0.081 0.000 0.803 90 D CB 0.540 41.310 40.800 -0.050 0.000 1.384 90 D HN -0.225 nan 8.370 nan 0.000 0.541 91 P HA 0.157 nan 4.420 nan 0.000 0.271 91 P C -0.742 176.490 177.300 -0.112 0.000 1.226 91 P CA -0.028 62.853 63.100 -0.364 0.000 0.765 91 P CB 0.682 31.807 31.700 -0.959 0.000 0.835 92 Q N 1.386 121.203 119.800 0.028 0.000 2.340 92 Q HA 0.271 4.613 4.340 0.002 0.000 0.259 92 Q C 0.300 176.326 176.000 0.044 0.000 0.964 92 Q CA -0.249 55.550 55.803 -0.006 0.000 0.900 92 Q CB 0.822 29.490 28.738 -0.117 0.000 1.228 92 Q HN 0.447 nan 8.270 nan 0.000 0.449 93 T N 0.500 115.136 114.554 0.136 0.000 3.264 93 T HA 0.378 4.729 4.350 0.002 0.000 0.257 93 T C -0.202 174.703 174.700 0.342 0.000 0.976 93 T CA -0.339 61.879 62.100 0.196 0.000 0.908 93 T CB -0.605 68.374 68.868 0.185 0.000 1.082 93 T HN 0.440 nan 8.240 nan 0.000 0.567 94 F N -0.773 119.318 119.950 0.235 0.000 2.779 94 F HA 0.752 5.281 4.527 0.003 0.000 0.316 94 F C -1.975 173.967 175.800 0.236 0.000 1.164 94 F CA -2.063 56.019 58.000 0.137 0.000 0.924 94 F CB 0.979 39.914 39.000 -0.107 0.000 1.348 94 F HN 0.103 nan 8.300 nan 0.000 0.467 95 Y N -1.379 118.991 120.300 0.117 0.000 2.705 95 Y HA 0.729 5.282 4.550 0.004 0.000 0.332 95 Y C -2.219 173.652 175.900 -0.049 0.000 1.221 95 Y CA -2.328 55.690 58.100 -0.136 0.000 1.059 95 Y CB 0.662 39.020 38.460 -0.170 0.000 1.298 95 Y HN 0.640 nan 8.280 nan 0.000 0.459 96 Y N 1.325 121.852 120.300 0.379 0.000 2.313 96 Y HA 0.682 5.233 4.550 0.002 0.000 0.332 96 Y C 0.339 176.451 175.900 0.353 0.000 1.071 96 Y CA -0.562 57.674 58.100 0.226 0.000 1.169 96 Y CB 1.547 40.025 38.460 0.030 0.000 1.192 96 Y HN 0.851 nan 8.280 nan 0.000 0.487 97 A N 3.663 126.739 122.820 0.427 0.000 2.301 97 A HA 0.741 5.062 4.320 0.002 0.000 0.298 97 A C -0.332 177.491 177.584 0.397 0.000 1.185 97 A CA -0.413 51.865 52.037 0.402 0.000 0.830 97 A CB 0.045 19.223 19.000 0.297 0.000 1.112 97 A HN 0.707 nan 8.150 nan 0.000 0.508 98 V N -1.471 118.658 119.914 0.358 0.000 3.119 98 V HA 0.994 5.115 4.120 0.002 0.000 0.311 98 V C -0.089 176.157 176.094 0.253 0.000 1.259 98 V CA -0.575 61.901 62.300 0.292 0.000 1.067 98 V CB 1.484 33.455 31.823 0.247 0.000 1.123 98 V HN 1.764 nan 8.190 nan 0.000 0.463 99 A N 0.670 123.577 122.820 0.145 0.000 2.457 99 A HA 0.788 5.110 4.320 0.002 0.000 0.283 99 A C -0.844 176.721 177.584 -0.032 0.000 1.166 99 A CA -0.484 51.535 52.037 -0.030 0.000 0.740 99 A CB 1.065 20.032 19.000 -0.054 0.000 1.181 99 A HN 1.174 nan 8.150 nan 0.000 0.446 100 V N 2.885 122.781 119.914 -0.030 0.000 2.567 100 V HA 0.679 4.800 4.120 0.002 0.000 0.289 100 V C 0.349 176.467 176.094 0.041 0.000 1.049 100 V CA -0.206 62.125 62.300 0.052 0.000 0.969 100 V CB 1.191 33.096 31.823 0.138 0.000 0.995 100 V HN 1.110 nan 8.190 nan 0.000 0.471 101 V N 1.031 120.991 119.914 0.076 0.000 3.206 101 V HA 0.660 4.781 4.120 0.002 0.000 0.305 101 V C -0.669 175.435 176.094 0.016 0.000 1.257 101 V CA -1.328 60.989 62.300 0.029 0.000 1.057 101 V CB 2.127 33.869 31.823 -0.136 0.000 1.075 101 V HN 0.634 nan 8.190 nan 0.000 0.443 102 K N 1.236 121.585 120.400 -0.085 0.000 2.237 102 K HA 0.320 4.642 4.320 0.002 0.000 0.270 102 K C -0.177 176.307 176.600 -0.193 0.000 1.015 102 K CA -0.400 55.743 56.287 -0.240 0.000 0.949 102 K CB 1.095 33.459 32.500 -0.226 0.000 0.976 102 K HN 0.734 nan 8.250 nan 0.000 0.472 103 K N 2.309 122.584 120.400 -0.209 0.000 2.416 103 K HA -0.073 4.248 4.320 0.002 0.000 0.283 103 K C -1.013 175.514 176.600 -0.122 0.000 1.037 103 K CA 0.461 56.663 56.287 -0.141 0.000 0.995 103 K CB 0.155 32.585 32.500 -0.117 0.000 0.938 103 K HN 0.525 nan 8.250 nan 0.000 0.475 104 D N 1.898 122.233 120.400 -0.108 0.000 3.830 104 D HA -0.132 4.509 4.640 0.002 0.000 0.247 104 D C -0.508 175.748 176.300 -0.073 0.000 1.073 104 D CA 1.492 55.443 54.000 -0.083 0.000 1.116 104 D CB -1.161 39.601 40.800 -0.063 0.000 0.909 104 D HN 0.558 nan 8.370 nan 0.000 0.418 105 S N -0.283 115.366 115.700 -0.084 0.000 2.952 105 S HA 0.536 5.008 4.470 0.002 0.000 0.238 105 S C 1.159 175.781 174.600 0.037 0.000 0.780 105 S CA 0.556 58.746 58.200 -0.016 0.000 1.150 105 S CB 0.546 63.751 63.200 0.008 0.000 1.320 105 S HN 1.544 nan 8.310 nan 0.000 0.540 106 G N 2.735 111.523 108.800 -0.021 0.000 4.269 106 G HA2 -0.240 3.721 3.960 0.002 0.000 0.290 106 G HA3 -0.240 3.721 3.960 0.002 0.000 0.290 106 G C 0.042 174.950 174.900 0.013 0.000 1.570 106 G CA 0.153 45.284 45.100 0.052 0.000 1.072 106 G HN 1.484 nan 8.290 nan 0.000 0.681 107 F N 2.649 122.600 119.950 0.001 0.000 2.633 107 F HA 0.602 5.130 4.527 0.001 0.000 0.338 107 F C 0.556 176.368 175.800 0.020 0.000 1.206 107 F CA 0.135 58.145 58.000 0.015 0.000 1.378 107 F CB 0.173 39.189 39.000 0.027 0.000 1.116 107 F HN 0.658 nan 8.300 nan 0.000 0.615 108 Q N 1.281 121.169 119.800 0.146 0.000 2.683 108 Q HA 0.298 4.640 4.340 0.002 0.000 0.302 108 Q C 0.791 176.903 176.000 0.186 0.000 1.042 108 Q CA -0.993 54.852 55.803 0.070 0.000 0.773 108 Q CB 1.577 30.338 28.738 0.039 0.000 1.508 108 Q HN 0.847 nan 8.270 nan 0.000 0.459 109 M N 2.261 121.948 119.600 0.145 0.000 2.073 109 M HA -0.212 4.269 4.480 0.002 0.000 0.258 109 M C 1.372 177.784 176.300 0.186 0.000 1.070 109 M CA 2.297 57.709 55.300 0.186 0.000 1.103 109 M CB -0.644 32.039 32.600 0.138 0.000 1.321 109 M HN 0.744 nan 8.290 nan 0.000 0.405 110 N N 0.657 119.437 118.700 0.133 0.000 2.635 110 N HA -0.189 4.553 4.740 0.002 0.000 0.191 110 N C -0.169 175.419 175.510 0.130 0.000 1.155 110 N CA 1.042 54.162 53.050 0.118 0.000 0.927 110 N CB -0.707 37.828 38.487 0.079 0.000 0.976 110 N HN 0.779 nan 8.380 nan 0.000 0.448 111 Q N -0.454 119.442 119.800 0.161 0.000 2.366 111 Q HA 0.322 4.663 4.340 0.002 0.000 0.356 111 Q C -0.237 175.855 176.000 0.153 0.000 0.866 111 Q CA -0.218 55.666 55.803 0.134 0.000 1.109 111 Q CB -0.143 28.665 28.738 0.116 0.000 1.361 111 Q HN 0.122 nan 8.270 nan 0.000 0.404 112 L N 0.806 122.152 121.223 0.206 0.000 2.737 112 L HA 0.310 4.651 4.340 0.002 0.000 0.236 112 L C 0.473 177.353 176.870 0.017 0.000 1.219 112 L CA -0.140 54.846 54.840 0.244 0.000 1.021 112 L CB 0.067 42.429 42.059 0.505 0.000 1.291 112 L HN 0.259 nan 8.230 nan 0.000 0.470 113 R N 0.093 120.430 120.500 -0.271 0.000 2.308 113 R HA 0.365 4.706 4.340 0.002 0.000 0.305 113 R C 1.121 177.217 176.300 -0.340 0.000 1.053 113 R CA 0.715 56.398 56.100 -0.695 0.000 0.957 113 R CB 0.836 30.721 30.300 -0.693 0.000 1.022 113 R HN 0.282 nan 8.270 nan 0.000 0.461 114 G N 2.800 111.416 108.800 -0.307 0.000 2.155 114 G HA2 -0.256 3.705 3.960 0.002 0.000 0.257 114 G HA3 -0.256 3.705 3.960 0.002 0.000 0.257 114 G C -0.234 174.652 174.900 -0.024 0.000 0.983 114 G CA 0.221 45.254 45.100 -0.112 0.000 0.676 114 G HN 0.458 nan 8.290 nan 0.000 0.528 115 K N 0.268 120.701 120.400 0.055 0.000 2.098 115 K HA 0.460 4.781 4.320 0.002 0.000 0.257 115 K C 0.473 177.095 176.600 0.036 0.000 0.999 115 K CA -0.486 55.773 56.287 -0.048 0.000 0.924 115 K CB 1.071 33.418 32.500 -0.255 0.000 1.028 115 K HN 0.261 nan 8.250 nan 0.000 0.466 116 K N 1.126 121.449 120.400 -0.128 0.000 2.234 116 K HA 0.163 4.484 4.320 0.002 0.000 0.282 116 K C -0.033 176.388 176.600 -0.298 0.000 1.039 116 K CA -0.246 55.953 56.287 -0.147 0.000 0.928 116 K CB 1.006 33.443 32.500 -0.106 0.000 1.039 116 K HN 0.697 nan 8.250 nan 0.000 0.470 117 S N 1.194 116.642 115.700 -0.420 0.000 2.526 117 S HA 0.444 4.915 4.470 0.002 0.000 0.293 117 S C -0.540 173.834 174.600 -0.377 0.000 1.092 117 S CA -0.937 56.944 58.200 -0.532 0.000 0.980 117 S CB 0.965 63.549 63.200 -1.026 0.000 1.048 117 S HN 0.591 nan 8.310 nan 0.000 0.483 118 c N 4.894 123.282 118.600 -0.353 0.000 2.251 118 c HA 0.596 5.167 4.570 0.002 0.000 0.323 118 c C 0.174 174.164 174.090 -0.166 0.000 1.241 118 c CA -0.690 55.508 56.329 -0.218 0.000 1.601 118 c CB -1.310 41.078 42.510 -0.202 0.000 2.251 118 c HN 0.859 nan 8.230 nan 0.000 0.488 119 H N 1.299 120.491 119.070 0.203 0.000 2.502 119 H HA 0.269 4.827 4.556 0.002 0.000 0.338 119 H C 1.129 176.549 175.328 0.154 0.000 1.155 119 H CA -0.033 56.176 56.048 0.268 0.000 1.237 119 H CB 1.457 31.442 29.762 0.370 0.000 1.534 119 H HN 0.668 nan 8.280 nan 0.000 0.523 120 T N -0.164 114.518 114.554 0.214 0.000 2.737 120 T HA 0.131 4.482 4.350 0.002 0.000 0.265 120 T C 1.045 175.709 174.700 -0.059 0.000 1.038 120 T CA 0.665 62.745 62.100 -0.033 0.000 1.144 120 T CB 0.062 68.793 68.868 -0.229 0.000 0.866 120 T HN 0.777 nan 8.240 nan 0.000 0.434 121 G N 0.434 109.268 108.800 0.057 0.000 2.442 121 G HA2 0.449 4.411 3.960 0.002 0.000 0.296 121 G HA3 0.449 4.411 3.960 0.002 0.000 0.296 121 G C -1.780 173.091 174.900 -0.048 0.000 1.564 121 G CA -1.048 44.080 45.100 0.045 0.000 0.828 121 G HN 0.409 nan 8.290 nan 0.000 0.571 122 L N 1.873 122.963 121.223 -0.222 0.000 2.534 122 L HA 0.474 4.815 4.340 0.002 0.000 0.271 122 L C 1.533 178.171 176.870 -0.387 0.000 1.178 122 L CA 2.470 56.923 54.840 -0.645 0.000 0.907 122 L CB 0.445 42.162 42.059 -0.570 0.000 1.164 122 L HN 2.120 nan 8.230 nan 0.000 0.482 123 G N 3.567 112.125 108.800 -0.403 0.000 2.258 123 G HA2 -0.256 3.705 3.960 0.002 0.000 0.233 123 G HA3 -0.256 3.705 3.960 0.002 0.000 0.233 123 G C 0.731 175.685 174.900 0.089 0.000 1.006 123 G CA 0.167 45.244 45.100 -0.039 0.000 0.620 123 G HN 0.637 nan 8.290 nan 0.000 0.511 124 R N 1.024 121.560 120.500 0.060 0.000 2.694 124 R HA 0.499 4.840 4.340 0.002 0.000 0.268 124 R C 1.587 178.028 176.300 0.236 0.000 1.061 124 R CA 0.330 56.481 56.100 0.086 0.000 1.133 124 R CB 0.517 30.808 30.300 -0.016 0.000 1.020 124 R HN 0.210 nan 8.270 nan 0.000 0.475 125 S N 1.414 117.277 115.700 0.272 0.000 2.361 125 S HA -0.215 4.256 4.470 0.002 0.000 0.214 125 S C 1.883 176.654 174.600 0.286 0.000 1.034 125 S CA 1.658 60.059 58.200 0.336 0.000 1.025 125 S CB -0.239 63.157 63.200 0.328 0.000 0.996 125 S HN 0.776 nan 8.310 nan 0.000 0.422 126 A N 0.957 123.982 122.820 0.341 0.000 1.897 126 A HA 0.190 4.511 4.320 0.002 0.000 0.215 126 A C 2.267 180.051 177.584 0.332 0.000 1.181 126 A CA 1.554 53.803 52.037 0.353 0.000 0.620 126 A CB -1.244 18.061 19.000 0.508 0.000 0.821 126 A HN 0.541 nan 8.150 nan 0.000 0.443 127 G N -2.611 106.374 108.800 0.308 0.000 2.484 127 G HA2 -0.092 3.870 3.960 0.002 0.000 0.218 127 G HA3 -0.092 3.870 3.960 0.002 0.000 0.218 127 G C 1.256 176.411 174.900 0.425 0.000 1.130 127 G CA 0.985 46.303 45.100 0.364 0.000 0.784 127 G HN 0.631 nan 8.290 nan 0.000 0.543 128 W N -0.415 120.933 121.300 0.080 0.000 4.712 128 W HA 0.083 4.744 4.660 0.001 0.000 0.191 128 W C 1.555 178.062 176.519 -0.019 0.000 1.193 128 W CA 0.120 57.454 57.345 -0.019 0.000 2.258 128 W CB -0.288 29.145 29.460 -0.044 0.000 0.953 128 W HN 0.053 nan 8.180 nan 0.000 0.923 129 N N 1.625 120.473 118.700 0.247 0.000 2.137 129 N HA -0.187 4.554 4.740 0.002 0.000 0.190 129 N C 1.566 177.105 175.510 0.048 0.000 1.017 129 N CA 2.161 55.308 53.050 0.162 0.000 0.859 129 N CB -0.607 38.062 38.487 0.303 0.000 1.002 129 N HN 0.129 nan 8.380 nan 0.000 0.428 130 I N 1.423 122.032 120.570 0.064 0.000 2.130 130 I HA -0.106 4.065 4.170 0.002 0.000 0.234 130 I C -0.652 175.426 176.117 -0.065 0.000 1.067 130 I CA 1.174 62.488 61.300 0.024 0.000 1.339 130 I CB -2.291 35.747 38.000 0.062 0.000 1.073 130 I HN 0.049 nan 8.210 nan 0.000 0.405 131 P HA -0.158 nan 4.420 nan 0.000 0.215 131 P C 1.972 179.065 177.300 -0.344 0.000 1.157 131 P CA 1.632 64.577 63.100 -0.257 0.000 0.868 131 P CB -0.085 31.143 31.700 -0.787 0.000 0.788 132 I N 0.417 120.667 120.570 -0.532 0.000 2.179 132 I HA -0.133 4.038 4.170 0.002 0.000 0.242 132 I C 2.784 178.704 176.117 -0.328 0.000 1.088 132 I CA 1.835 62.775 61.300 -0.600 0.000 1.357 132 I CB -2.429 34.899 38.000 -1.120 0.000 1.051 132 I HN 0.028 nan 8.210 nan 0.000 0.409 133 G N 1.187 109.845 108.800 -0.238 0.000 2.475 133 G HA2 -0.228 3.733 3.960 0.002 0.000 0.220 133 G HA3 -0.228 3.733 3.960 0.002 0.000 0.220 133 G C 1.652 176.507 174.900 -0.075 0.000 1.125 133 G CA 0.304 45.329 45.100 -0.125 0.000 0.755 133 G HN 0.244 nan 8.290 nan 0.000 0.565 134 L N -0.273 120.900 121.223 -0.083 0.000 2.291 134 L HA 0.163 4.504 4.340 0.002 0.000 0.214 134 L C 2.343 179.185 176.870 -0.047 0.000 1.120 134 L CA 1.201 56.017 54.840 -0.040 0.000 0.799 134 L CB -0.423 41.633 42.059 -0.007 0.000 0.925 134 L HN 0.308 nan 8.230 nan 0.000 0.446 135 L N -3.940 117.210 121.223 -0.122 0.000 2.858 135 L HA 0.020 4.361 4.340 0.002 0.000 0.251 135 L C 2.012 178.723 176.870 -0.266 0.000 1.149 135 L CA -0.235 54.477 54.840 -0.215 0.000 0.955 135 L CB -0.556 41.272 42.059 -0.384 0.000 1.289 135 L HN -0.043 nan 8.230 nan 0.000 0.542 136 Y N 1.485 121.616 120.300 -0.282 0.000 2.038 136 Y HA -0.463 4.088 4.550 0.002 0.000 0.266 136 Y C 2.444 178.229 175.900 -0.192 0.000 1.220 136 Y CA 2.293 60.250 58.100 -0.238 0.000 1.107 136 Y CB -0.513 37.850 38.460 -0.162 0.000 0.932 136 Y HN 0.228 nan 8.280 nan 0.000 0.500 137 c N 0.618 119.154 118.600 -0.106 0.000 2.468 137 c HA -0.072 4.499 4.570 0.002 0.000 0.277 137 c C 2.025 176.028 174.090 -0.146 0.000 1.400 137 c CA 0.827 57.064 56.329 -0.154 0.000 1.770 137 c CB -0.931 41.592 42.510 0.022 0.000 1.905 137 c HN 0.614 nan 8.230 nan 0.000 0.519 138 D N 0.791 121.111 120.400 -0.134 0.000 2.348 138 D HA 0.106 4.747 4.640 0.002 0.000 0.211 138 D C 0.836 177.124 176.300 -0.020 0.000 0.998 138 D CA 0.254 54.228 54.000 -0.043 0.000 0.873 138 D CB -0.005 40.813 40.800 0.031 0.000 0.925 138 D HN 0.460 nan 8.370 nan 0.000 0.524 139 L N 2.333 123.395 121.223 -0.268 0.000 2.503 139 L HA 0.049 4.390 4.340 0.002 0.000 0.287 139 L C -1.920 174.923 176.870 -0.044 0.000 1.252 139 L CA -0.976 53.722 54.840 -0.237 0.000 0.835 139 L CB -0.370 41.435 42.059 -0.423 0.000 1.099 139 L HN -0.148 nan 8.230 nan 0.000 0.516 140 P HA 0.159 nan 4.420 nan 0.000 0.284 140 P C -1.073 176.202 177.300 -0.042 0.000 1.253 140 P CA -0.588 62.519 63.100 0.012 0.000 0.800 140 P CB 0.696 32.419 31.700 0.040 0.000 0.961 141 E N 3.606 123.777 120.200 -0.048 0.000 2.398 141 E HA 0.148 4.499 4.350 0.002 0.000 0.263 141 E C -1.626 174.958 176.600 -0.026 0.000 1.046 141 E CA -1.243 55.124 56.400 -0.055 0.000 0.908 141 E CB -0.394 29.279 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 -0.325 176.939 177.300 -0.059 0.000 1.239 142 P CA -0.290 62.791 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 1.226 121.662 120.500 -0.107 0.000 2.363 143 R HA 0.174 4.516 4.340 0.002 0.000 0.236 143 R C 0.609 176.863 176.300 -0.076 0.000 0.966 143 R CA 0.161 56.152 56.100 -0.181 0.000 1.100 143 R CB 0.070 30.123 30.300 -0.412 0.000 1.125 143 R HN 0.431 nan 8.270 nan 0.000 0.514 144 K N 1.286 121.674 120.400 -0.020 0.000 2.535 144 K HA 0.318 4.640 4.320 0.002 0.000 0.251 144 K C -2.729 173.897 176.600 0.044 0.000 0.942 144 K CA -1.911 54.391 56.287 0.025 0.000 0.798 144 K CB 2.060 34.586 32.500 0.044 0.000 1.267 144 K HN -0.201 nan 8.250 nan 0.000 0.434 145 P HA 0.078 nan 4.420 nan 0.000 0.274 145 P C 0.479 177.760 177.300 -0.032 0.000 1.237 145 P CA -0.686 62.438 63.100 0.041 0.000 0.793 145 P CB 0.687 32.446 31.700 0.098 0.000 0.977 146 L N 1.768 122.978 121.223 -0.021 0.000 1.989 146 L HA -0.225 4.117 4.340 0.002 0.000 0.211 146 L C 1.987 178.814 176.870 -0.072 0.000 1.071 146 L CA 2.084 56.927 54.840 0.005 0.000 0.749 146 L CB -1.158 40.978 42.059 0.128 0.000 0.890 146 L HN 0.344 nan 8.230 nan 0.000 0.431 147 E N -0.346 119.690 120.200 -0.273 0.000 2.114 147 E HA -0.305 4.047 4.350 0.002 0.000 0.199 147 E C 2.232 178.564 176.600 -0.446 0.000 1.008 147 E CA 1.825 57.909 56.400 -0.525 0.000 0.810 147 E CB -0.264 28.578 29.700 -1.430 0.000 0.739 147 E HN 0.415 nan 8.360 nan 0.000 0.456 148 K N -0.213 119.936 120.400 -0.419 0.000 2.057 148 K HA -0.111 4.210 4.320 0.002 0.000 0.207 148 K C 2.027 178.645 176.600 0.030 0.000 1.049 148 K CA 1.311 57.598 56.287 -0.000 0.000 0.931 148 K CB -0.126 32.459 32.500 0.143 0.000 0.714 148 K HN 0.174 nan 8.250 nan 0.000 0.440 149 A N 0.142 122.951 122.820 -0.020 0.000 1.929 149 A HA -0.046 4.276 4.320 0.002 0.000 0.216 149 A C 2.127 179.703 177.584 -0.014 0.000 1.176 149 A CA 1.084 53.107 52.037 -0.023 0.000 0.628 149 A CB -0.273 18.673 19.000 -0.090 0.000 0.816 149 A HN 0.146 nan 8.150 nan 0.000 0.444 150 V N -0.023 119.884 119.914 -0.011 0.000 2.427 150 V HA -0.197 3.924 4.120 0.002 0.000 0.248 150 V C 2.983 179.204 176.094 0.211 0.000 1.051 150 V CA 1.624 63.944 62.300 0.035 0.000 1.048 150 V CB -1.237 30.641 31.823 0.091 0.000 0.666 150 V HN 0.596 nan 8.190 nan 0.000 0.456 151 A N 1.136 124.073 122.820 0.196 0.000 1.841 151 A HA -0.264 4.058 4.320 0.002 0.000 0.216 151 A C 2.029 179.739 177.584 0.210 0.000 1.199 151 A CA 2.335 54.515 52.037 0.238 0.000 0.621 151 A CB -0.883 18.243 19.000 0.210 0.000 0.835 151 A HN 0.572 nan 8.150 nan 0.000 0.445 152 N N -1.037 117.752 118.700 0.149 0.000 2.272 152 N HA -0.144 4.598 4.740 0.002 0.000 0.185 152 N C 1.245 176.799 175.510 0.074 0.000 1.014 152 N CA 1.379 54.492 53.050 0.104 0.000 0.870 152 N CB -0.621 37.913 38.487 0.079 0.000 0.975 152 N HN 0.564 nan 8.380 nan 0.000 0.433 153 F N -0.098 119.791 119.950 -0.101 0.000 2.259 153 F HA 0.104 4.632 4.527 0.002 0.000 0.298 153 F C 0.416 176.017 175.800 -0.332 0.000 1.088 153 F CA 0.565 58.403 58.000 -0.270 0.000 1.358 153 F CB 0.105 38.837 39.000 -0.447 0.000 1.040 153 F HN -0.213 nan 8.300 nan 0.000 0.505 154 F N -0.648 119.399 119.950 0.161 0.000 2.461 154 F HA 0.273 4.802 4.527 0.003 0.000 0.337 154 F C 1.152 176.963 175.800 0.018 0.000 1.079 154 F CA -0.824 57.218 58.000 0.070 0.000 1.032 154 F CB 0.549 39.651 39.000 0.170 0.000 1.327 154 F HN -0.261 nan 8.300 nan 0.000 0.491 155 S N -0.028 115.806 115.700 0.222 0.000 2.438 155 S HA 0.628 5.099 4.470 0.002 0.000 0.227 155 S C -0.172 174.497 174.600 0.114 0.000 1.265 155 S CA -0.016 58.253 58.200 0.115 0.000 1.265 155 S CB -0.571 62.654 63.200 0.042 0.000 0.987 155 S HN 1.408 nan 8.310 nan 0.000 0.502 156 G N 0.458 109.360 108.800 0.169 0.000 2.841 156 G HA2 0.288 4.249 3.960 0.002 0.000 0.684 156 G HA3 0.288 4.249 3.960 0.002 0.000 0.684 156 G C -0.778 174.190 174.900 0.113 0.000 1.273 156 G CA -0.559 44.620 45.100 0.132 0.000 0.811 156 G HN 0.729 nan 8.290 nan 0.000 0.631 157 S N -1.130 114.652 115.700 0.138 0.000 2.625 157 S HA 0.778 5.249 4.470 0.002 0.000 0.271 157 S C -0.934 173.764 174.600 0.165 0.000 1.161 157 S CA -0.095 58.186 58.200 0.136 0.000 0.820 157 S CB 2.064 65.426 63.200 0.270 0.000 1.137 157 S HN 1.918 nan 8.310 nan 0.000 0.470 158 c N 2.320 121.034 118.600 0.190 0.000 2.344 158 c HA 0.847 5.419 4.570 0.002 0.000 0.326 158 c C -0.328 173.963 174.090 0.336 0.000 1.201 158 c CA -0.228 56.237 56.329 0.227 0.000 1.410 158 c CB -0.947 41.671 42.510 0.179 0.000 2.070 158 c HN 0.895 nan 8.230 nan 0.000 0.445 159 A N 7.968 130.953 122.820 0.275 0.000 2.586 159 A HA 0.685 5.006 4.320 0.002 0.000 0.320 159 A C -2.814 174.842 177.584 0.121 0.000 1.281 159 A CA -1.171 50.985 52.037 0.198 0.000 0.775 159 A CB 0.319 19.341 19.000 0.038 0.000 1.122 159 A HN 0.708 nan 8.150 nan 0.000 0.470 160 P HA 0.233 nan 4.420 nan 0.000 0.265 160 P C 0.476 177.878 177.300 0.170 0.000 1.187 160 P CA 0.377 63.625 63.100 0.246 0.000 0.766 160 P CB 0.269 32.248 31.700 0.465 0.000 0.820 161 c N 0.685 119.374 118.600 0.149 0.000 5.538 161 c HA -0.140 4.431 4.570 0.002 0.000 0.254 161 c C 1.304 175.420 174.090 0.044 0.000 1.712 161 c CA 0.261 56.658 56.329 0.113 0.000 1.530 161 c CB -2.604 40.043 42.510 0.229 0.000 2.410 161 c HN 0.797 nan 8.230 nan 0.000 0.564 162 A N 0.803 123.629 122.820 0.010 0.000 2.366 162 A HA 0.435 4.756 4.320 0.002 0.000 0.250 162 A C 0.346 177.984 177.584 0.090 0.000 1.099 162 A CA 0.897 52.943 52.037 0.015 0.000 0.794 162 A CB 0.132 19.121 19.000 -0.019 0.000 1.056 162 A HN 0.517 nan 8.150 nan 0.000 0.499 163 D N 0.883 121.384 120.400 0.168 0.000 2.422 163 D HA 0.264 4.906 4.640 0.002 0.000 0.227 163 D C 1.422 177.787 176.300 0.108 0.000 1.190 163 D CA 0.637 54.709 54.000 0.118 0.000 0.905 163 D CB 0.590 41.446 40.800 0.092 0.000 1.034 163 D HN 0.522 nan 8.370 nan 0.000 0.507 164 G N 2.673 111.517 108.800 0.073 0.000 2.485 164 G HA2 -0.309 3.652 3.960 0.002 0.000 0.221 164 G HA3 -0.309 3.652 3.960 0.002 0.000 0.221 164 G C 1.445 176.356 174.900 0.018 0.000 1.115 164 G CA 1.514 46.653 45.100 0.066 0.000 0.751 164 G HN 0.578 nan 8.290 nan 0.000 0.567 165 T N -2.897 111.641 114.554 -0.028 0.000 3.014 165 T HA 0.034 4.386 4.350 0.002 0.000 0.263 165 T C 1.745 176.359 174.700 -0.143 0.000 1.078 165 T CA 1.458 63.521 62.100 -0.062 0.000 1.135 165 T CB 0.013 68.846 68.868 -0.058 0.000 0.895 165 T HN 0.159 nan 8.240 nan 0.000 0.480 166 D N 0.280 120.518 120.400 -0.271 0.000 2.197 166 D HA 0.122 4.764 4.640 0.002 0.000 0.212 166 D C -0.422 175.446 176.300 -0.719 0.000 0.963 166 D CA 0.779 54.403 54.000 -0.628 0.000 0.864 166 D CB 0.203 40.379 40.800 -1.041 0.000 1.009 166 D HN 0.473 nan 8.370 nan 0.000 0.479 167 F N 0.235 120.209 119.950 0.041 0.000 2.453 167 F HA 0.318 4.846 4.527 0.002 0.000 0.358 167 F C -1.938 173.902 175.800 0.067 0.000 1.129 167 F CA -2.015 56.021 58.000 0.059 0.000 1.200 167 F CB 1.611 40.652 39.000 0.069 0.000 1.431 167 F HN -0.183 nan 8.300 nan 0.000 0.503 168 P HA -0.112 nan 4.420 nan 0.000 0.229 168 P C 1.411 178.796 177.300 0.141 0.000 1.160 168 P CA 0.980 64.151 63.100 0.117 0.000 0.777 168 P CB 0.316 32.058 31.700 0.071 0.000 0.814 169 Q N -0.603 119.302 119.800 0.175 0.000 2.424 169 Q HA 0.108 4.450 4.340 0.002 0.000 0.204 169 Q C 1.444 177.564 176.000 0.200 0.000 0.933 169 Q CA 0.299 56.205 55.803 0.172 0.000 0.929 169 Q CB -0.295 28.546 28.738 0.173 0.000 1.037 169 Q HN 0.252 nan 8.270 nan 0.000 0.511 170 L N -0.542 120.816 121.223 0.224 0.000 2.627 170 L HA 0.026 4.367 4.340 0.002 0.000 0.233 170 L C 0.696 177.684 176.870 0.197 0.000 1.144 170 L CA -0.087 54.891 54.840 0.230 0.000 0.892 170 L CB 0.355 42.546 42.059 0.220 0.000 1.039 170 L HN 0.325 nan 8.230 nan 0.000 0.442 171 c N -2.029 116.674 118.600 0.171 0.000 3.785 171 c HA 0.045 4.617 4.570 0.002 0.000 0.312 171 c C 2.191 176.364 174.090 0.139 0.000 1.566 171 c CA -0.591 55.830 56.329 0.152 0.000 1.837 171 c CB -0.036 42.551 42.510 0.129 0.000 2.826 171 c HN 0.499 nan 8.230 nan 0.000 0.667 172 Q N 0.879 120.759 119.800 0.133 0.000 2.181 172 Q HA -0.168 4.173 4.340 0.002 0.000 0.205 172 Q C 1.507 177.575 176.000 0.114 0.000 0.980 172 Q CA 1.545 57.415 55.803 0.112 0.000 0.862 172 Q CB 0.086 28.887 28.738 0.105 0.000 0.905 172 Q HN 0.508 nan 8.270 nan 0.000 0.429 173 L N -0.592 120.707 121.223 0.127 0.000 2.477 173 L HA 0.068 4.409 4.340 0.002 0.000 0.220 173 L C 0.707 177.736 176.870 0.266 0.000 1.106 173 L CA 0.415 55.339 54.840 0.140 0.000 0.851 173 L CB 0.576 42.668 42.059 0.055 0.000 0.994 173 L HN 0.432 nan 8.230 nan 0.000 0.462 174 c N -3.054 115.692 118.600 0.242 0.000 3.362 174 c HA 0.550 5.121 4.570 0.002 0.000 0.276 174 c C -2.618 171.567 174.090 0.158 0.000 1.102 174 c CA -2.452 54.032 56.329 0.257 0.000 1.361 174 c CB -0.060 42.650 42.510 0.334 0.000 1.822 174 c HN 0.013 nan 8.230 nan 0.000 0.538 175 P HA 0.266 nan 4.420 nan 0.000 0.264 175 P C 1.328 178.672 177.300 0.073 0.000 1.173 175 P CA 2.829 65.980 63.100 0.085 0.000 0.761 175 P CB 0.336 32.074 31.700 0.063 0.000 0.794 176 G N 1.928 110.767 108.800 0.065 0.000 2.253 176 G HA2 -0.350 3.611 3.960 0.002 0.000 0.251 176 G HA3 -0.350 3.611 3.960 0.002 0.000 0.251 176 G C 0.518 175.455 174.900 0.062 0.000 0.998 176 G CA -0.150 44.980 45.100 0.050 0.000 0.621 176 G HN 0.718 nan 8.290 nan 0.000 0.524 177 c N 1.174 119.830 118.600 0.093 0.000 3.563 177 c HA 0.033 4.604 4.570 0.002 0.000 0.284 177 c C 1.832 175.979 174.090 0.094 0.000 1.356 177 c CA 0.589 56.986 56.329 0.114 0.000 2.166 177 c CB -2.052 40.523 42.510 0.108 0.000 1.399 177 c HN 1.891 nan 8.230 nan 0.000 0.583 178 G N 0.029 108.876 108.800 0.080 0.000 2.353 178 G HA2 0.262 4.223 3.960 0.002 0.000 0.239 178 G HA3 0.262 4.223 3.960 0.002 0.000 0.239 178 G C 0.538 175.430 174.900 -0.013 0.000 1.295 178 G CA 0.390 45.501 45.100 0.017 0.000 0.884 178 G HN 1.027 nan 8.290 nan 0.000 0.537 179 c N 3.210 121.743 118.600 -0.111 0.000 2.352 179 c HA 0.695 5.266 4.570 0.002 0.000 0.321 179 c C 0.935 174.670 174.090 -0.593 0.000 1.407 179 c CA -0.006 56.208 56.329 -0.193 0.000 1.783 179 c CB -2.613 39.891 42.510 -0.010 0.000 2.698 179 c HN 0.966 nan 8.230 nan 0.000 0.555 180 S N -1.456 113.695 115.700 -0.915 0.000 2.643 180 S HA 0.324 4.795 4.470 0.002 0.000 0.270 180 S C 0.677 174.861 174.600 -0.692 0.000 1.166 180 S CA 0.453 58.128 58.200 -0.875 0.000 0.815 180 S CB 0.745 63.737 63.200 -0.346 0.000 1.139 180 S HN 0.465 nan 8.310 nan 0.000 0.472 181 T N -0.014 114.438 114.554 -0.172 0.000 3.025 181 T HA -0.019 4.333 4.350 0.002 0.000 0.270 181 T C 1.721 176.555 174.700 0.223 0.000 1.126 181 T CA 0.987 63.242 62.100 0.258 0.000 1.105 181 T CB -0.657 68.478 68.868 0.445 0.000 0.884 181 T HN 0.408 nan 8.240 nan 0.000 0.522 182 L N 2.100 123.349 121.223 0.043 0.000 1.978 182 L HA -0.022 4.319 4.340 0.002 0.000 0.218 182 L C 1.343 178.251 176.870 0.063 0.000 1.075 182 L CA 1.288 56.145 54.840 0.028 0.000 0.767 182 L CB -1.685 40.325 42.059 -0.081 0.000 0.890 182 L HN 0.411 nan 8.230 nan 0.000 0.434 183 N N 0.778 119.502 118.700 0.039 0.000 2.414 183 N HA -0.120 4.621 4.740 0.002 0.000 0.268 183 N C 1.102 176.703 175.510 0.152 0.000 1.286 183 N CA 0.459 53.561 53.050 0.086 0.000 0.896 183 N CB 0.589 39.155 38.487 0.132 0.000 1.093 183 N HN 0.460 nan 8.380 nan 0.000 0.480 184 Q N 3.192 123.007 119.800 0.025 0.000 2.378 184 Q HA -0.094 4.247 4.340 0.002 0.000 0.205 184 Q C 0.040 176.120 176.000 0.133 0.000 0.954 184 Q CA 1.121 56.929 55.803 0.008 0.000 0.901 184 Q CB -0.076 28.548 28.738 -0.190 0.000 0.981 184 Q HN 0.609 nan 8.270 nan 0.000 0.483 185 Y N -0.189 120.214 120.300 0.172 0.000 2.468 185 Y HA 0.259 4.811 4.550 0.002 0.000 0.268 185 Y C 0.002 176.018 175.900 0.193 0.000 1.177 185 Y CA -1.910 56.282 58.100 0.152 0.000 1.265 185 Y CB -0.090 38.441 38.460 0.119 0.000 1.103 185 Y HN 0.156 nan 8.280 nan 0.000 0.522 186 F N 0.987 121.077 119.950 0.234 0.000 2.418 186 F HA 0.516 5.043 4.527 0.000 0.000 0.341 186 F C 0.975 176.871 175.800 0.161 0.000 1.120 186 F CA 0.502 58.607 58.000 0.175 0.000 1.232 186 F CB 0.359 39.445 39.000 0.144 0.000 1.175 186 F HN 0.265 nan 8.300 nan 0.000 0.569 187 G N 4.578 112.757 108.800 -1.036 0.000 2.796 187 G HA2 -0.351 3.610 3.960 0.002 0.000 0.226 187 G HA3 -0.351 3.610 3.960 0.002 0.000 0.226 187 G C -0.062 174.684 174.900 -0.256 0.000 1.381 187 G CA 0.121 44.705 45.100 -0.860 0.000 0.867 187 G HN 0.824 nan 8.290 nan 0.000 0.552 188 Y N 0.978 121.198 120.300 -0.134 0.000 2.097 188 Y HA -0.105 4.446 4.550 0.001 0.000 0.282 188 Y C 3.417 179.322 175.900 0.007 0.000 1.152 188 Y CA 2.972 61.043 58.100 -0.049 0.000 1.136 188 Y CB -0.651 37.749 38.460 -0.101 0.000 0.975 188 Y HN 0.851 nan 8.280 nan 0.000 0.498 189 S N -0.686 115.128 115.700 0.189 0.000 2.428 189 S HA -0.034 4.437 4.470 0.002 0.000 0.230 189 S C 2.281 177.017 174.600 0.226 0.000 1.014 189 S CA 0.828 59.129 58.200 0.168 0.000 0.957 189 S CB -0.921 62.341 63.200 0.103 0.000 0.784 189 S HN 0.419 nan 8.310 nan 0.000 0.499 190 G N 1.414 110.331 108.800 0.195 0.000 2.404 190 G HA2 0.118 4.080 3.960 0.002 0.000 0.215 190 G HA3 0.118 4.080 3.960 0.002 0.000 0.215 190 G C 1.717 176.762 174.900 0.242 0.000 1.174 190 G CA 0.681 45.937 45.100 0.260 0.000 0.780 190 G HN 0.761 nan 8.290 nan 0.000 0.537 191 A N 0.389 123.301 122.820 0.153 0.000 1.902 191 A HA 0.040 4.361 4.320 0.002 0.000 0.217 191 A C 2.183 179.801 177.584 0.057 0.000 1.181 191 A CA 1.631 53.720 52.037 0.086 0.000 0.623 191 A CB -0.562 18.501 19.000 0.104 0.000 0.818 191 A HN 0.428 nan 8.150 nan 0.000 0.443 192 F N 0.483 120.431 119.950 -0.003 0.000 2.146 192 F HA -0.083 4.443 4.527 -0.001 0.000 0.298 192 F C 2.138 177.919 175.800 -0.032 0.000 1.096 192 F CA 2.063 60.035 58.000 -0.046 0.000 1.275 192 F CB -0.137 38.815 39.000 -0.080 0.000 1.008 192 F HN 0.154 nan 8.300 nan 0.000 0.480 193 K N -0.268 120.154 120.400 0.037 0.000 2.103 193 K HA -0.264 4.057 4.320 0.002 0.000 0.207 193 K C 2.418 178.960 176.600 -0.097 0.000 1.048 193 K CA 1.477 57.777 56.287 0.022 0.000 0.930 193 K CB -0.806 31.857 32.500 0.270 0.000 0.716 193 K HN 0.503 nan 8.250 nan 0.000 0.444 194 c N 0.902 119.311 118.600 -0.319 0.000 2.411 194 c HA -0.111 4.461 4.570 0.002 0.000 0.279 194 c C 2.467 176.286 174.090 -0.452 0.000 1.288 194 c CA 0.795 56.623 56.329 -0.835 0.000 1.764 194 c CB -0.871 41.103 42.510 -0.892 0.000 1.974 194 c HN 0.586 nan 8.230 nan 0.000 0.498 195 L N 1.509 122.511 121.223 -0.368 0.000 2.127 195 L HA 0.072 4.413 4.340 0.002 0.000 0.203 195 L C 2.540 179.266 176.870 -0.241 0.000 1.080 195 L CA 2.356 57.025 54.840 -0.285 0.000 0.768 195 L CB -1.164 40.739 42.059 -0.261 0.000 0.924 195 L HN 0.393 nan 8.230 nan 0.000 0.444 196 K N -0.436 119.739 120.400 -0.375 0.000 2.044 196 K HA -0.222 4.100 4.320 0.002 0.000 0.210 196 K C 1.021 177.572 176.600 -0.083 0.000 1.049 196 K CA 2.096 58.259 56.287 -0.206 0.000 0.927 196 K CB -0.238 32.073 32.500 -0.316 0.000 0.713 196 K HN 0.367 nan 8.250 nan 0.000 0.443 197 D N -0.576 119.777 120.400 -0.078 0.000 2.336 197 D HA 0.071 4.712 4.640 0.002 0.000 0.229 197 D C 0.795 177.078 176.300 -0.028 0.000 1.061 197 D CA 0.942 54.937 54.000 -0.009 0.000 0.875 197 D CB 0.252 41.101 40.800 0.082 0.000 0.904 197 D HN 0.558 nan 8.370 nan 0.000 0.525 198 G N 0.735 109.494 108.800 -0.070 0.000 2.168 198 G HA2 -0.364 3.598 3.960 0.002 0.000 0.257 198 G HA3 -0.364 3.598 3.960 0.002 0.000 0.257 198 G C 1.253 176.115 174.900 -0.063 0.000 0.997 198 G CA 0.606 45.668 45.100 -0.062 0.000 0.708 198 G HN 0.507 nan 8.290 nan 0.000 0.520 199 A N -0.772 121.992 122.820 -0.093 0.000 1.968 199 A HA 0.557 4.878 4.320 0.002 0.000 0.217 199 A C 1.655 179.168 177.584 -0.118 0.000 1.169 199 A CA 2.097 54.081 52.037 -0.089 0.000 0.638 199 A CB 0.022 18.942 19.000 -0.133 0.000 0.812 199 A HN 1.892 nan 8.150 nan 0.000 0.446 200 G N -2.063 106.639 108.800 -0.163 0.000 2.605 200 G HA2 0.468 4.430 3.960 0.002 0.000 0.296 200 G HA3 0.468 4.430 3.960 0.002 0.000 0.296 200 G C -0.645 174.170 174.900 -0.141 0.000 1.304 200 G CA -0.116 44.882 45.100 -0.169 0.000 0.941 200 G HN -0.026 nan 8.290 nan 0.000 0.475 201 D N -1.110 119.196 120.400 -0.157 0.000 2.327 201 D HA 0.076 4.717 4.640 0.002 0.000 0.205 201 D C 0.511 176.838 176.300 0.045 0.000 0.989 201 D CA 0.706 54.651 54.000 -0.091 0.000 0.873 201 D CB 1.485 42.072 40.800 -0.355 0.000 0.955 201 D HN 0.188 nan 8.370 nan 0.000 0.515 202 V N 0.044 119.883 119.914 -0.125 0.000 2.851 202 V HA 0.663 4.784 4.120 0.002 0.000 0.307 202 V C -1.803 174.079 176.094 -0.353 0.000 1.129 202 V CA -0.852 61.331 62.300 -0.196 0.000 0.932 202 V CB 1.999 33.654 31.823 -0.280 0.000 1.024 202 V HN 0.041 nan 8.190 nan 0.000 0.426 203 A N 5.939 128.585 122.820 -0.290 0.000 2.287 203 A HA 0.830 5.151 4.320 0.002 0.000 0.317 203 A C -1.043 176.401 177.584 -0.233 0.000 1.220 203 A CA -0.366 51.550 52.037 -0.203 0.000 0.835 203 A CB 0.559 19.540 19.000 -0.032 0.000 1.180 203 A HN 0.768 nan 8.150 nan 0.000 0.500 204 F N 3.313 123.276 119.950 0.021 0.000 2.405 204 F HA 0.427 4.955 4.527 0.002 0.000 0.358 204 F C 0.851 176.754 175.800 0.172 0.000 1.151 204 F CA 0.175 58.240 58.000 0.108 0.000 1.161 204 F CB 0.769 39.842 39.000 0.120 0.000 1.245 204 F HN 0.522 nan 8.300 nan 0.000 0.545 205 V N -0.620 119.489 119.914 0.325 0.000 3.703 205 V HA 0.639 4.760 4.120 0.002 0.000 0.306 205 V C -0.734 175.572 176.094 0.352 0.000 1.407 205 V CA -0.890 61.633 62.300 0.371 0.000 0.974 205 V CB 1.727 33.722 31.823 0.287 0.000 1.188 205 V HN 0.417 nan 8.190 nan 0.000 0.477 206 E N -0.082 120.222 120.200 0.174 0.000 2.277 206 E HA 0.313 4.664 4.350 0.002 0.000 0.266 206 E C 0.831 177.338 176.600 -0.156 0.000 0.901 206 E CA -0.207 56.221 56.400 0.047 0.000 0.782 206 E CB 1.717 31.224 29.700 -0.323 0.000 1.228 206 E HN 0.948 nan 8.360 nan 0.000 0.424 207 H N 1.997 120.991 119.070 -0.127 0.000 2.460 207 H HA -0.092 4.466 4.556 0.003 0.000 0.297 207 H C 1.193 176.348 175.328 -0.289 0.000 1.103 207 H CA 1.757 57.632 56.048 -0.287 0.000 1.292 207 H CB -0.052 29.262 29.762 -0.747 0.000 1.376 207 H HN 0.306 nan 8.280 nan 0.000 0.531 208 S N 0.267 115.375 115.700 -0.986 0.000 2.414 208 S HA -0.094 4.377 4.470 0.002 0.000 0.227 208 S C 1.947 176.312 174.600 -0.392 0.000 1.022 208 S CA 1.086 58.892 58.200 -0.655 0.000 0.958 208 S CB -0.387 62.291 63.200 -0.870 0.000 0.797 208 S HN 0.639 nan 8.310 nan 0.000 0.493 209 T N 2.746 116.991 114.554 -0.514 0.000 2.564 209 T HA -0.250 4.101 4.350 0.002 0.000 0.264 209 T C 1.630 175.966 174.700 -0.607 0.000 1.100 209 T CA 1.999 63.809 62.100 -0.484 0.000 1.171 209 T CB -0.750 67.906 68.868 -0.353 0.000 0.863 209 T HN 0.513 nan 8.240 nan 0.000 0.430 210 I N 0.193 120.323 120.570 -0.734 0.000 2.151 210 I HA -0.243 3.929 4.170 0.002 0.000 0.243 210 I C 1.973 177.584 176.117 -0.843 0.000 1.080 210 I CA 1.774 62.420 61.300 -1.090 0.000 1.339 210 I CB -0.215 37.206 38.000 -0.964 0.000 1.039 210 I HN 0.195 nan 8.210 nan 0.000 0.409 211 F N 0.899 120.620 119.950 -0.382 0.000 2.134 211 F HA -0.173 4.354 4.527 0.000 0.000 0.299 211 F C 2.503 178.137 175.800 -0.276 0.000 1.097 211 F CA 1.047 58.886 58.000 -0.269 0.000 1.264 211 F CB -0.890 37.993 39.000 -0.195 0.000 1.001 211 F HN 0.037 nan 8.300 nan 0.000 0.479 212 E N 0.146 120.252 120.200 -0.155 0.000 2.396 212 E HA -0.147 4.204 4.350 0.002 0.000 0.200 212 E C 1.037 177.523 176.600 -0.190 0.000 1.023 212 E CA 0.774 57.066 56.400 -0.180 0.000 0.857 212 E CB -0.398 29.161 29.700 -0.236 0.000 0.775 212 E HN 0.542 nan 8.360 nan 0.000 0.525 213 N N -0.479 118.045 118.700 -0.293 0.000 2.159 213 N HA 0.063 4.804 4.740 0.002 0.000 0.217 213 N C -0.563 174.847 175.510 -0.168 0.000 1.223 213 N CA -0.050 52.854 53.050 -0.243 0.000 0.896 213 N CB 1.340 39.624 38.487 -0.339 0.000 1.064 213 N HN -0.006 nan 8.380 nan 0.000 0.518 214 L N 0.578 121.682 121.223 -0.198 0.000 2.596 214 L HA 0.429 4.771 4.340 0.002 0.000 0.265 214 L C -0.266 176.564 176.870 -0.065 0.000 0.962 214 L CA -0.238 54.535 54.840 -0.112 0.000 0.891 214 L CB 1.502 43.457 42.059 -0.173 0.000 1.248 214 L HN -0.085 nan 8.230 nan 0.000 0.410 215 A N 3.600 126.410 122.820 -0.018 0.000 2.462 215 A HA 0.403 4.724 4.320 0.002 0.000 0.261 215 A C 0.349 177.947 177.584 0.023 0.000 1.323 215 A CA -0.092 51.949 52.037 0.006 0.000 0.913 215 A CB -0.471 18.529 19.000 -0.001 0.000 1.028 215 A HN 0.636 nan 8.150 nan 0.000 0.511 216 N N 0.469 119.184 118.700 0.026 0.000 2.504 216 N HA 0.108 4.849 4.740 0.002 0.000 0.280 216 N C 0.388 175.926 175.510 0.048 0.000 1.052 216 N CA -0.368 52.705 53.050 0.037 0.000 0.887 216 N CB 1.291 39.800 38.487 0.036 0.000 1.323 216 N HN 0.157 nan 8.380 nan 0.000 0.509 217 K N 2.115 122.550 120.400 0.059 0.000 2.286 217 K HA -0.143 4.179 4.320 0.002 0.000 0.203 217 K C 1.458 178.094 176.600 0.059 0.000 1.045 217 K CA 1.001 57.330 56.287 0.071 0.000 0.935 217 K CB 0.137 32.681 32.500 0.074 0.000 0.737 217 K HN 0.621 nan 8.250 nan 0.000 0.460 218 A N 1.365 124.215 122.820 0.050 0.000 1.855 218 A HA -0.162 4.160 4.320 0.002 0.000 0.215 218 A C 1.782 179.403 177.584 0.062 0.000 1.191 218 A CA 1.753 53.818 52.037 0.046 0.000 0.613 218 A CB -0.423 18.599 19.000 0.037 0.000 0.829 218 A HN 0.278 nan 8.150 nan 0.000 0.442 219 D N -0.952 119.492 120.400 0.074 0.000 2.310 219 D HA -0.044 4.597 4.640 0.002 0.000 0.212 219 D C 2.092 178.506 176.300 0.189 0.000 0.965 219 D CA 0.672 54.743 54.000 0.119 0.000 0.879 219 D CB -0.131 40.740 40.800 0.118 0.000 0.921 219 D HN 0.421 nan 8.370 nan 0.000 0.510 220 R N 0.257 120.831 120.500 0.124 0.000 2.161 220 R HA -0.019 4.322 4.340 0.002 0.000 0.213 220 R C 1.225 177.623 176.300 0.164 0.000 1.055 220 R CA 0.443 56.619 56.100 0.128 0.000 0.996 220 R CB 0.248 30.527 30.300 -0.034 0.000 0.901 220 R HN 0.030 nan 8.270 nan 0.000 0.456 221 D N 1.052 121.513 120.400 0.102 0.000 2.389 221 D HA -0.151 4.491 4.640 0.002 0.000 0.221 221 D C 1.368 177.696 176.300 0.047 0.000 0.974 221 D CA 0.932 54.972 54.000 0.067 0.000 0.923 221 D CB 0.079 40.904 40.800 0.041 0.000 0.892 221 D HN 0.272 nan 8.370 nan 0.000 0.518 222 Q N -0.500 119.340 119.800 0.067 0.000 2.432 222 Q HA -0.023 4.318 4.340 0.002 0.000 0.205 222 Q C 0.157 175.990 176.000 -0.277 0.000 0.945 222 Q CA 0.479 56.217 55.803 -0.109 0.000 0.924 222 Q CB 0.142 28.774 28.738 -0.176 0.000 1.016 222 Q HN 0.408 nan 8.270 nan 0.000 0.503 223 Y N 0.186 120.480 120.300 -0.011 0.000 2.549 223 Y HA 0.452 5.003 4.550 0.001 0.000 0.339 223 Y C 0.504 176.388 175.900 -0.026 0.000 1.053 223 Y CA -0.932 57.162 58.100 -0.010 0.000 1.105 223 Y CB 1.558 40.039 38.460 0.035 0.000 1.258 223 Y HN -0.162 nan 8.280 nan 0.000 0.478 224 E N 0.992 121.261 120.200 0.115 0.000 2.445 224 E HA 0.640 4.992 4.350 0.002 0.000 0.273 224 E C -1.643 174.980 176.600 0.040 0.000 0.961 224 E CA -0.997 55.426 56.400 0.038 0.000 0.807 224 E CB 2.871 32.550 29.700 -0.036 0.000 1.362 224 E HN 0.401 nan 8.360 nan 0.000 0.453 225 L N 1.070 122.308 121.223 0.025 0.000 2.333 225 L HA 0.440 4.781 4.340 0.002 0.000 0.269 225 L C -0.970 175.902 176.870 0.002 0.000 1.010 225 L CA -1.205 53.656 54.840 0.035 0.000 0.818 225 L CB 0.941 43.049 42.059 0.081 0.000 1.306 225 L HN 0.195 nan 8.230 nan 0.000 0.430 226 L N 1.919 123.148 121.223 0.010 0.000 2.260 226 L HA 0.323 4.664 4.340 0.002 0.000 0.289 226 L C -0.231 176.662 176.870 0.037 0.000 1.057 226 L CA -0.079 54.764 54.840 0.006 0.000 0.811 226 L CB 0.640 42.716 42.059 0.028 0.000 1.184 226 L HN 0.659 nan 8.230 nan 0.000 0.429 227 c N 3.493 122.103 118.600 0.015 0.000 2.520 227 c HA 0.236 4.807 4.570 0.002 0.000 0.376 227 c C 2.279 176.377 174.090 0.014 0.000 1.268 227 c CA -0.936 55.397 56.329 0.007 0.000 2.414 227 c CB 0.675 43.178 42.510 -0.012 0.000 2.521 227 c HN 0.815 nan 8.230 nan 0.000 0.618 228 L N 1.570 122.790 121.223 -0.005 0.000 2.042 228 L HA -0.140 4.201 4.340 0.002 0.000 0.210 228 L C 2.158 179.031 176.870 0.006 0.000 1.076 228 L CA 1.582 56.423 54.840 0.003 0.000 0.749 228 L CB -0.444 41.599 42.059 -0.028 0.000 0.893 228 L HN 0.818 nan 8.230 nan 0.000 0.432 229 D N -0.554 119.842 120.400 -0.007 0.000 2.396 229 D HA -0.132 4.509 4.640 0.002 0.000 0.255 229 D C -0.405 175.898 176.300 0.005 0.000 1.224 229 D CA 0.096 54.094 54.000 -0.003 0.000 0.894 229 D CB -0.583 40.210 40.800 -0.011 0.000 0.939 229 D HN 0.292 nan 8.370 nan 0.000 0.506 230 N N 1.015 119.724 118.700 0.015 0.000 2.696 230 N HA -0.152 4.590 4.740 0.002 0.000 0.256 230 N C -0.342 175.170 175.510 0.002 0.000 1.031 230 N CA 1.521 54.583 53.050 0.020 0.000 0.730 230 N CB -1.714 36.791 38.487 0.029 0.000 0.894 230 N HN 0.668 nan 8.380 nan 0.000 0.544 231 T N -3.004 111.545 114.554 -0.008 0.000 2.812 231 T HA 0.736 5.087 4.350 0.002 0.000 0.294 231 T C -0.015 174.665 174.700 -0.033 0.000 1.159 231 T CA -1.030 61.057 62.100 -0.022 0.000 1.008 231 T CB 2.627 71.483 68.868 -0.019 0.000 1.289 231 T HN 0.195 nan 8.240 nan 0.000 0.514 232 R N -0.097 120.377 120.500 -0.043 0.000 2.778 232 R HA 0.765 5.106 4.340 0.002 0.000 0.277 232 R C -0.825 175.456 176.300 -0.031 0.000 0.977 232 R CA -1.009 55.062 56.100 -0.049 0.000 0.950 232 R CB 2.025 32.276 30.300 -0.083 0.000 1.165 232 R HN 0.577 nan 8.270 nan 0.000 0.474 233 K N 1.430 121.820 120.400 -0.017 0.000 2.532 233 K HA 0.390 4.711 4.320 0.002 0.000 0.265 233 K C -2.738 173.869 176.600 0.012 0.000 0.948 233 K CA -2.108 54.175 56.287 -0.006 0.000 0.842 233 K CB 2.531 35.028 32.500 -0.005 0.000 1.392 233 K HN 0.268 nan 8.250 nan 0.000 0.436 234 P HA -0.112 nan 4.420 nan 0.000 0.267 234 P C 0.749 178.091 177.300 0.069 0.000 1.201 234 P CA -0.142 62.980 63.100 0.036 0.000 0.775 234 P CB 0.440 32.157 31.700 0.028 0.000 0.854 235 V N -1.030 118.936 119.914 0.087 0.000 3.444 235 V HA -0.097 4.024 4.120 0.002 0.000 0.271 235 V C 0.679 176.965 176.094 0.320 0.000 1.188 235 V CA 1.717 64.090 62.300 0.121 0.000 1.168 235 V CB -1.396 30.407 31.823 -0.033 0.000 0.810 235 V HN 0.466 nan 8.190 nan 0.000 0.500 236 D N -0.579 119.993 120.400 0.286 0.000 2.363 236 D HA 0.066 4.708 4.640 0.002 0.000 0.214 236 D C 1.315 177.548 176.300 -0.112 0.000 1.093 236 D CA 0.148 54.333 54.000 0.308 0.000 0.837 236 D CB -0.088 40.861 40.800 0.249 0.000 0.948 236 D HN 0.547 nan 8.370 nan 0.000 0.507 237 E N -0.284 119.868 120.200 -0.080 0.000 2.451 237 E HA 0.033 4.385 4.350 0.002 0.000 0.194 237 E C 0.447 176.911 176.600 -0.226 0.000 1.027 237 E CA -0.318 55.962 56.400 -0.199 0.000 0.914 237 E CB -0.068 29.581 29.700 -0.084 0.000 1.054 237 E HN 0.493 nan 8.360 nan 0.000 0.461 238 Y N 0.305 120.586 120.300 -0.031 0.000 2.193 238 Y HA -0.243 4.308 4.550 0.002 0.000 0.285 238 Y C 1.647 177.376 175.900 -0.286 0.000 1.166 238 Y CA 0.860 58.901 58.100 -0.099 0.000 1.181 238 Y CB -0.601 37.819 38.460 -0.066 0.000 0.976 238 Y HN -0.142 nan 8.280 nan 0.000 0.520 239 K N -0.015 120.043 120.400 -0.569 0.000 2.228 239 K HA -0.202 4.119 4.320 0.002 0.000 0.205 239 K C 0.756 177.304 176.600 -0.086 0.000 1.045 239 K CA 1.779 57.785 56.287 -0.468 0.000 0.931 239 K CB -0.229 32.046 32.500 -0.375 0.000 0.727 239 K HN 0.480 nan 8.250 nan 0.000 0.458 240 D N -1.449 118.915 120.400 -0.061 0.000 2.417 240 D HA 0.024 4.665 4.640 0.002 0.000 0.207 240 D C -0.091 176.201 176.300 -0.014 0.000 1.075 240 D CA 0.282 54.275 54.000 -0.013 0.000 0.851 240 D CB 0.504 41.273 40.800 -0.052 0.000 0.976 240 D HN 0.062 nan 8.370 nan 0.000 0.505 241 c N 3.261 121.879 118.600 0.031 0.000 3.495 241 c HA 0.281 4.852 4.570 0.002 0.000 0.201 241 c C -0.443 173.713 174.090 0.109 0.000 1.408 241 c CA -0.545 55.795 56.329 0.019 0.000 1.367 241 c CB -1.424 41.100 42.510 0.024 0.000 1.845 241 c HN 0.315 nan 8.230 nan 0.000 0.500 242 H N 0.716 119.817 119.070 0.052 0.000 2.737 242 H HA 0.562 5.119 4.556 0.002 0.000 0.358 242 H C -0.170 175.244 175.328 0.143 0.000 1.187 242 H CA -0.928 55.200 56.048 0.133 0.000 1.221 242 H CB 0.958 30.842 29.762 0.204 0.000 1.799 242 H HN 0.234 nan 8.280 nan 0.000 0.568 243 L N 0.398 121.773 121.223 0.253 0.000 2.249 243 L HA 0.376 4.717 4.340 0.002 0.000 0.207 243 L C 0.824 177.786 176.870 0.154 0.000 1.090 243 L CA 1.559 56.494 54.840 0.158 0.000 0.802 243 L CB 0.019 42.204 42.059 0.210 0.000 0.947 243 L HN 0.942 nan 8.230 nan 0.000 0.453 244 A N -1.519 121.485 122.820 0.307 0.000 2.569 244 A HA 0.550 4.871 4.320 0.002 0.000 0.292 244 A C -1.477 176.251 177.584 0.241 0.000 1.032 244 A CA -0.708 51.470 52.037 0.235 0.000 0.669 244 A CB 0.626 19.653 19.000 0.045 0.000 1.290 244 A HN 0.012 nan 8.150 nan 0.000 0.422 245 Q N 0.315 120.143 119.800 0.045 0.000 2.271 245 Q HA 0.588 4.929 4.340 0.002 0.000 0.258 245 Q C -0.177 175.656 176.000 -0.279 0.000 0.936 245 Q CA -0.782 54.921 55.803 -0.167 0.000 0.909 245 Q CB 2.258 30.767 28.738 -0.382 0.000 1.253 245 Q HN 1.172 nan 8.270 nan 0.000 0.440 246 V N -0.501 119.202 119.914 -0.351 0.000 2.960 246 V HA 0.768 4.889 4.120 0.002 0.000 0.315 246 V C -2.818 173.070 176.094 -0.344 0.000 1.087 246 V CA -3.113 58.913 62.300 -0.457 0.000 0.982 246 V CB 1.766 33.276 31.823 -0.521 0.000 1.039 246 V HN 0.560 nan 8.190 nan 0.000 0.437 247 P HA 0.338 nan 4.420 nan 0.000 0.282 247 P C -0.234 177.252 177.300 0.311 0.000 1.249 247 P CA -0.122 62.993 63.100 0.025 0.000 0.806 247 P CB 0.822 32.448 31.700 -0.123 0.000 0.984 248 S N 1.704 117.715 115.700 0.518 0.000 2.563 248 S HA 0.034 4.506 4.470 0.002 0.000 0.284 248 S C 0.216 175.310 174.600 0.824 0.000 1.331 248 S CA -0.340 58.343 58.200 0.805 0.000 1.047 248 S CB -0.600 62.908 63.200 0.513 0.000 0.859 248 S HN 0.424 nan 8.310 nan 0.000 0.514 249 H N 1.669 121.151 119.070 0.688 0.000 3.152 249 H HA 0.103 4.660 4.556 0.002 0.000 0.319 249 H C 0.838 176.410 175.328 0.407 0.000 0.994 249 H CA 0.822 57.177 56.048 0.512 0.000 1.370 249 H CB 0.201 30.259 29.762 0.492 0.000 1.322 249 H HN 0.849 nan 8.280 nan 0.000 0.590 250 T N -0.336 114.445 114.554 0.379 0.000 2.876 250 T HA 0.347 4.698 4.350 0.002 0.000 0.289 250 T C -0.127 174.710 174.700 0.229 0.000 1.014 250 T CA -1.108 61.127 62.100 0.225 0.000 0.986 250 T CB 1.444 70.253 68.868 -0.099 0.000 1.021 250 T HN 0.254 nan 8.240 nan 0.000 0.458 251 V N 3.416 123.485 119.914 0.259 0.000 2.540 251 V HA 0.332 4.454 4.120 0.002 0.000 0.297 251 V C 0.970 177.093 176.094 0.049 0.000 1.024 251 V CA -0.204 62.206 62.300 0.183 0.000 1.105 251 V CB 0.135 32.090 31.823 0.221 0.000 0.938 251 V HN 0.910 nan 8.190 nan 0.000 0.482 252 V N 2.570 122.481 119.914 -0.004 0.000 2.850 252 V HA 1.078 5.199 4.120 0.002 0.000 0.315 252 V C -0.033 176.023 176.094 -0.062 0.000 1.064 252 V CA -0.302 61.986 62.300 -0.021 0.000 0.979 252 V CB 1.639 33.467 31.823 0.007 0.000 1.039 252 V HN 1.235 nan 8.190 nan 0.000 0.452 253 A N 2.276 125.072 122.820 -0.039 0.000 2.599 253 A HA 0.747 5.068 4.320 0.002 0.000 0.290 253 A C -0.363 177.208 177.584 -0.021 0.000 1.101 253 A CA -1.158 50.850 52.037 -0.048 0.000 0.674 253 A CB 1.253 20.230 19.000 -0.039 0.000 1.277 253 A HN 0.921 nan 8.150 nan 0.000 0.419 254 R N 0.529 121.015 120.500 -0.023 0.000 2.585 254 R HA 0.155 4.496 4.340 0.002 0.000 0.275 254 R C 1.003 177.306 176.300 0.004 0.000 1.018 254 R CA 0.528 56.623 56.100 -0.009 0.000 1.072 254 R CB 0.456 30.748 30.300 -0.013 0.000 0.953 254 R HN 0.748 nan 8.270 nan 0.000 0.419 255 S N 2.192 117.901 115.700 0.015 0.000 2.382 255 S HA -0.099 4.372 4.470 0.002 0.000 0.228 255 S C 0.826 175.436 174.600 0.017 0.000 1.027 255 S CA 1.081 59.295 58.200 0.023 0.000 0.991 255 S CB 0.110 63.332 63.200 0.037 0.000 0.823 255 S HN 0.521 nan 8.310 nan 0.000 0.469 256 M N 0.536 120.143 119.600 0.011 0.000 2.205 256 M HA 0.463 4.944 4.480 0.002 0.000 0.344 256 M C 0.420 176.722 176.300 0.005 0.000 1.085 256 M CA -0.071 55.234 55.300 0.008 0.000 1.001 256 M CB 1.129 33.733 32.600 0.006 0.000 1.626 256 M HN 0.380 nan 8.290 nan 0.000 0.442 257 G N 3.185 111.990 108.800 0.007 0.000 2.356 257 G HA2 -0.245 3.716 3.960 0.002 0.000 0.296 257 G HA3 -0.245 3.716 3.960 0.002 0.000 0.296 257 G C 0.448 175.351 174.900 0.006 0.000 1.022 257 G CA 0.452 45.556 45.100 0.007 0.000 0.961 257 G HN 1.091 nan 8.290 nan 0.000 0.510 258 G N -0.770 108.035 108.800 0.008 0.000 3.141 258 G HA2 0.374 4.335 3.960 0.002 0.000 0.218 258 G HA3 0.374 4.335 3.960 0.002 0.000 0.218 258 G C 0.860 175.766 174.900 0.009 0.000 1.170 258 G CA 0.427 45.528 45.100 0.003 0.000 0.769 258 G HN 0.868 nan 8.290 nan 0.000 0.546 259 K N 0.488 120.901 120.400 0.021 0.000 2.975 259 K HA -0.218 4.103 4.320 0.002 0.000 0.257 259 K C 1.848 178.483 176.600 0.059 0.000 1.005 259 K CA 0.801 57.111 56.287 0.038 0.000 0.738 259 K CB -0.513 32.008 32.500 0.035 0.000 1.236 259 K HN 0.642 nan 8.250 nan 0.000 0.483 260 E N 0.798 121.031 120.200 0.055 0.000 2.118 260 E HA -0.250 4.102 4.350 0.002 0.000 0.195 260 E C 1.021 177.698 176.600 0.128 0.000 0.992 260 E CA 2.317 58.762 56.400 0.076 0.000 0.804 260 E CB -0.206 29.524 29.700 0.049 0.000 0.741 260 E HN 0.663 nan 8.360 nan 0.000 0.458 261 D N 1.080 121.549 120.400 0.115 0.000 2.144 261 D HA -0.134 4.507 4.640 0.002 0.000 0.200 261 D C 2.164 178.576 176.300 0.187 0.000 0.978 261 D CA 0.559 54.652 54.000 0.156 0.000 0.833 261 D CB -0.526 40.339 40.800 0.109 0.000 0.961 261 D HN 0.197 nan 8.370 nan 0.000 0.470 262 L N -0.167 121.137 121.223 0.135 0.000 2.179 262 L HA 0.112 4.454 4.340 0.002 0.000 0.208 262 L C 2.177 179.131 176.870 0.141 0.000 1.096 262 L CA 0.858 55.769 54.840 0.119 0.000 0.779 262 L CB -0.071 42.038 42.059 0.084 0.000 0.922 262 L HN 0.044 nan 8.230 nan 0.000 0.443 263 I N -1.846 118.825 120.570 0.168 0.000 2.252 263 I HA -0.321 3.850 4.170 0.002 0.000 0.245 263 I C 2.263 178.517 176.117 0.229 0.000 1.102 263 I CA 1.291 62.713 61.300 0.204 0.000 1.385 263 I CB -0.478 37.627 38.000 0.176 0.000 1.064 263 I HN 0.529 nan 8.210 nan 0.000 0.414 264 W N 2.322 123.671 121.300 0.081 0.000 2.355 264 W HA -0.226 4.436 4.660 0.003 0.000 0.309 264 W C 2.219 178.795 176.519 0.095 0.000 1.206 264 W CA 1.671 59.064 57.345 0.079 0.000 1.284 264 W CB -0.142 29.362 29.460 0.074 0.000 1.145 264 W HN 0.197 nan 8.180 nan 0.000 0.502 265 E N 0.588 120.783 120.200 -0.009 0.000 2.110 265 E HA -0.268 4.083 4.350 0.002 0.000 0.193 265 E C 2.271 178.819 176.600 -0.086 0.000 0.988 265 E CA 1.438 57.779 56.400 -0.099 0.000 0.804 265 E CB -0.347 29.377 29.700 0.041 0.000 0.745 265 E HN 0.234 nan 8.360 nan 0.000 0.458 266 L N 0.822 122.049 121.223 0.008 0.000 1.961 266 L HA -0.190 4.152 4.340 0.002 0.000 0.210 266 L C 2.231 179.129 176.870 0.047 0.000 1.072 266 L CA 1.647 56.526 54.840 0.065 0.000 0.749 266 L CB -0.497 41.653 42.059 0.152 0.000 0.889 266 L HN 0.158 nan 8.230 nan 0.000 0.432 267 L N -0.357 120.852 121.223 -0.023 0.000 2.083 267 L HA -0.198 4.143 4.340 0.002 0.000 0.209 267 L C 2.284 179.072 176.870 -0.138 0.000 1.083 267 L CA 1.581 56.345 54.840 -0.126 0.000 0.752 267 L CB -0.705 41.090 42.059 -0.439 0.000 0.899 267 L HN 0.451 nan 8.230 nan 0.000 0.433 268 N N -0.680 117.739 118.700 -0.467 0.000 2.396 268 N HA -0.163 4.578 4.740 0.002 0.000 0.180 268 N C 1.897 177.272 175.510 -0.224 0.000 1.028 268 N CA 0.875 53.601 53.050 -0.541 0.000 0.893 268 N CB 0.186 37.930 38.487 -1.237 0.000 0.967 268 N HN 0.264 nan 8.380 nan 0.000 0.440 269 Q N -0.511 119.211 119.800 -0.130 0.000 2.163 269 Q HA 0.084 4.425 4.340 0.002 0.000 0.198 269 Q C 1.991 178.050 176.000 0.098 0.000 0.954 269 Q CA 1.014 56.818 55.803 0.002 0.000 0.851 269 Q CB -0.173 28.596 28.738 0.052 0.000 0.928 269 Q HN 0.475 nan 8.270 nan 0.000 0.459 270 A N 2.153 125.059 122.820 0.144 0.000 1.883 270 A HA -0.272 4.050 4.320 0.002 0.000 0.217 270 A C 2.070 179.723 177.584 0.115 0.000 1.186 270 A CA 1.995 54.184 52.037 0.252 0.000 0.624 270 A CB -0.791 18.397 19.000 0.313 0.000 0.822 270 A HN 0.527 nan 8.150 nan 0.000 0.444 271 Q N -1.239 118.601 119.800 0.067 0.000 2.437 271 Q HA -0.149 4.193 4.340 0.002 0.000 0.210 271 Q C 1.214 177.181 176.000 -0.056 0.000 0.972 271 Q CA 1.292 57.098 55.803 0.005 0.000 0.903 271 Q CB -0.146 28.628 28.738 0.060 0.000 0.967 271 Q HN 0.599 nan 8.270 nan 0.000 0.486 272 E N 1.008 121.136 120.200 -0.120 0.000 2.028 272 E HA -0.127 4.225 4.350 0.002 0.000 0.190 272 E C 1.945 178.320 176.600 -0.376 0.000 0.984 272 E CA 1.194 57.429 56.400 -0.274 0.000 0.800 272 E CB -0.197 29.244 29.700 -0.432 0.000 0.758 272 E HN 0.635 nan 8.360 nan 0.000 0.448 273 H N -1.777 117.101 119.070 -0.320 0.000 2.486 273 H HA 0.090 4.647 4.556 0.002 0.000 0.287 273 H C 0.617 175.573 175.328 -0.619 0.000 1.010 273 H CA 0.613 56.300 56.048 -0.602 0.000 1.324 273 H CB 0.323 29.468 29.762 -1.029 0.000 1.446 273 H HN 0.092 nan 8.280 nan 0.000 0.537 274 F N 0.398 120.405 119.950 0.095 0.000 2.791 274 F HA 0.348 4.877 4.527 0.003 0.000 0.316 274 F C 1.459 177.148 175.800 -0.184 0.000 1.134 274 F CA -0.651 57.346 58.000 -0.006 0.000 1.222 274 F CB 0.091 39.181 39.000 0.151 0.000 1.034 274 F HN -0.044 nan 8.300 nan 0.000 0.516 275 G N 0.245 109.028 108.800 -0.028 0.000 2.468 275 G HA2 0.107 4.068 3.960 0.002 0.000 0.264 275 G HA3 0.107 4.068 3.960 0.002 0.000 0.264 275 G C 0.229 175.105 174.900 -0.040 0.000 1.460 275 G CA -0.592 44.474 45.100 -0.057 0.000 1.060 275 G HN -0.094 nan 8.290 nan 0.000 0.543 276 K N 0.556 120.950 120.400 -0.010 0.000 2.448 276 K HA 0.018 4.339 4.320 0.002 0.000 0.278 276 K C 0.157 176.725 176.600 -0.053 0.000 1.009 276 K CA 0.242 56.483 56.287 -0.076 0.000 0.995 276 K CB 0.603 32.995 32.500 -0.179 0.000 0.917 276 K HN 0.654 nan 8.250 nan 0.000 0.481 277 D N 1.965 122.329 120.400 -0.061 0.000 2.903 277 D HA -0.221 4.421 4.640 0.002 0.000 0.210 277 D C 0.043 176.328 176.300 -0.025 0.000 1.263 277 D CA 1.088 55.064 54.000 -0.040 0.000 0.661 277 D CB -0.019 40.763 40.800 -0.030 0.000 0.936 277 D HN 0.410 nan 8.370 nan 0.000 0.392 278 K N -0.512 119.876 120.400 -0.019 0.000 4.224 278 K HA 0.375 4.696 4.320 0.002 0.000 0.207 278 K C 0.047 176.663 176.600 0.027 0.000 1.175 278 K CA -0.219 56.065 56.287 -0.006 0.000 1.769 278 K CB 0.176 32.664 32.500 -0.020 0.000 2.478 278 K HN 0.045 nan 8.250 nan 0.000 0.507 279 S N 1.805 117.559 115.700 0.091 0.000 2.455 279 S HA 0.064 4.535 4.470 0.002 0.000 0.278 279 S C 0.538 175.187 174.600 0.082 0.000 1.216 279 S CA -0.208 58.077 58.200 0.142 0.000 1.055 279 S CB 0.296 63.706 63.200 0.351 0.000 0.939 279 S HN 0.207 nan 8.310 nan 0.000 0.494 280 K N 3.448 123.874 120.400 0.044 0.000 2.144 280 K HA -0.163 4.158 4.320 0.002 0.000 0.209 280 K C 1.655 178.247 176.600 -0.013 0.000 1.047 280 K CA 1.623 57.915 56.287 0.008 0.000 0.927 280 K CB -0.193 32.317 32.500 0.016 0.000 0.716 280 K HN 0.664 nan 8.250 nan 0.000 0.454 281 E N -0.285 119.922 120.200 0.012 0.000 1.993 281 E HA -0.098 4.254 4.350 0.002 0.000 0.198 281 E C 0.916 177.400 176.600 -0.194 0.000 0.999 281 E CA 0.617 56.987 56.400 -0.051 0.000 0.850 281 E CB -0.448 29.244 29.700 -0.013 0.000 0.796 281 E HN 0.186 nan 8.360 nan 0.000 0.482 282 F N 0.756 120.368 119.950 -0.563 0.000 2.432 282 F HA 0.362 4.890 4.527 0.002 0.000 0.329 282 F C -0.684 174.891 175.800 -0.375 0.000 1.076 282 F CA -0.733 56.857 58.000 -0.685 0.000 1.018 282 F CB 1.336 39.561 39.000 -1.292 0.000 1.201 282 F HN -0.202 nan 8.300 nan 0.000 0.489 283 Q N 4.290 123.304 119.800 -1.310 0.000 2.337 283 Q HA 0.377 4.719 4.340 0.002 0.000 0.270 283 Q C 0.259 175.431 176.000 -1.381 0.000 1.043 283 Q CA -0.421 54.824 55.803 -0.930 0.000 0.794 283 Q CB 2.226 30.653 28.738 -0.518 0.000 1.281 283 Q HN 0.865 nan 8.270 nan 0.000 0.446 284 L N 1.231 121.865 121.223 -0.982 0.000 2.131 284 L HA 0.103 4.445 4.340 0.002 0.000 0.206 284 L C 0.059 176.430 176.870 -0.831 0.000 1.087 284 L CA 1.016 55.254 54.840 -1.003 0.000 0.767 284 L CB 0.230 41.529 42.059 -1.267 0.000 0.917 284 L HN 0.680 nan 8.230 nan 0.000 0.441 285 F N -0.721 119.040 119.950 -0.315 0.000 2.908 285 F HA 0.251 4.779 4.527 0.001 0.000 0.328 285 F C 0.512 176.179 175.800 -0.221 0.000 1.211 285 F CA -0.556 57.304 58.000 -0.234 0.000 1.291 285 F CB -0.095 38.716 39.000 -0.315 0.000 0.962 285 F HN -0.081 nan 8.300 nan 0.000 0.505 286 S N -1.987 113.632 115.700 -0.136 0.000 2.661 286 S HA 0.815 5.287 4.470 0.002 0.000 0.268 286 S C -0.806 173.683 174.600 -0.186 0.000 1.162 286 S CA -0.847 57.275 58.200 -0.130 0.000 0.817 286 S CB 2.300 65.418 63.200 -0.136 0.000 1.141 286 S HN -0.051 nan 8.310 nan 0.000 0.477 287 S N 0.407 116.021 115.700 -0.142 0.000 2.558 287 S HA 0.627 5.098 4.470 0.002 0.000 0.277 287 S C -2.364 172.140 174.600 -0.161 0.000 1.143 287 S CA -0.910 57.198 58.200 -0.153 0.000 0.865 287 S CB 1.550 64.713 63.200 -0.061 0.000 1.102 287 S HN 0.668 nan 8.310 nan 0.000 0.454 288 P HA -0.046 nan 4.420 nan 0.000 0.217 288 P C 0.969 178.142 177.300 -0.210 0.000 1.151 288 P CA 1.121 64.066 63.100 -0.259 0.000 0.828 288 P CB -0.190 31.296 31.700 -0.357 0.000 0.788 289 H N -0.107 118.949 119.070 -0.024 0.000 2.456 289 H HA 0.167 4.726 4.556 0.004 0.000 0.296 289 H C 1.518 176.770 175.328 -0.128 0.000 1.079 289 H CA 1.488 57.513 56.048 -0.038 0.000 1.322 289 H CB -0.326 29.457 29.762 0.035 0.000 1.388 289 H HN 0.278 nan 8.280 nan 0.000 0.538 290 G N -0.807 107.994 108.800 0.002 0.000 2.321 290 G HA2 0.285 4.247 3.960 0.002 0.000 0.296 290 G HA3 0.285 4.247 3.960 0.002 0.000 0.296 290 G C -1.374 173.530 174.900 0.007 0.000 1.287 290 G CA -0.938 44.140 45.100 -0.036 0.000 0.846 290 G HN -0.023 nan 8.290 nan 0.000 0.508 291 K N 0.581 121.001 120.400 0.033 0.000 2.123 291 K HA 0.455 4.777 4.320 0.002 0.000 0.259 291 K C -0.745 175.911 176.600 0.093 0.000 0.960 291 K CA -0.520 55.793 56.287 0.043 0.000 0.872 291 K CB 1.332 33.851 32.500 0.032 0.000 1.079 291 K HN 0.520 nan 8.250 nan 0.000 0.440 292 D N 1.346 121.799 120.400 0.087 0.000 2.708 292 D HA -0.199 4.443 4.640 0.002 0.000 0.236 292 D C -0.480 175.927 176.300 0.180 0.000 1.146 292 D CA 0.910 54.995 54.000 0.142 0.000 0.662 292 D CB -1.219 39.677 40.800 0.161 0.000 1.059 292 D HN 0.378 nan 8.370 nan 0.000 0.428 293 L N 0.105 121.413 121.223 0.143 0.000 2.290 293 L HA 0.273 4.615 4.340 0.002 0.000 0.284 293 L C 2.030 178.920 176.870 0.034 0.000 1.078 293 L CA -0.595 54.321 54.840 0.126 0.000 0.815 293 L CB 0.841 42.973 42.059 0.121 0.000 1.162 293 L HN 0.157 nan 8.230 nan 0.000 0.435 294 L N 1.841 123.045 121.223 -0.031 0.000 5.241 294 L HA -0.346 3.995 4.340 0.002 0.000 0.408 294 L C -0.421 176.024 176.870 -0.707 0.000 0.834 294 L CA 1.583 56.199 54.840 -0.374 0.000 1.936 294 L CB -1.228 40.412 42.059 -0.698 0.000 1.221 294 L HN 0.455 nan 8.230 nan 0.000 0.617 295 F N -1.578 118.520 119.950 0.246 0.000 2.668 295 F HA 0.511 5.038 4.527 0.001 0.000 0.309 295 F C 0.239 176.194 175.800 0.257 0.000 1.117 295 F CA -1.257 56.944 58.000 0.335 0.000 0.951 295 F CB 0.645 39.910 39.000 0.443 0.000 1.323 295 F HN -0.289 nan 8.300 nan 0.000 0.451 296 E N 1.041 121.491 120.200 0.417 0.000 2.376 296 E HA 0.037 4.389 4.350 0.002 0.000 0.266 296 E C 0.174 176.836 176.600 0.104 0.000 1.009 296 E CA 0.250 56.751 56.400 0.169 0.000 0.902 296 E CB 0.594 30.288 29.700 -0.011 0.000 0.972 296 E HN 0.528 nan 8.360 nan 0.000 0.439 297 D N 1.122 121.541 120.400 0.031 0.000 2.271 297 D HA -0.156 4.485 4.640 0.002 0.000 0.207 297 D C 1.442 177.643 176.300 -0.165 0.000 0.983 297 D CA 1.511 55.492 54.000 -0.031 0.000 0.878 297 D CB 0.055 40.814 40.800 -0.068 0.000 0.920 297 D HN 0.400 nan 8.370 nan 0.000 0.479 298 S N -0.931 114.634 115.700 -0.225 0.000 2.593 298 S HA 0.332 4.803 4.470 0.002 0.000 0.217 298 S C 0.998 175.509 174.600 -0.148 0.000 0.966 298 S CA -0.144 57.897 58.200 -0.265 0.000 0.914 298 S CB 0.084 63.010 63.200 -0.457 0.000 0.776 298 S HN 0.211 nan 8.310 nan 0.000 0.523 299 A N 1.238 123.872 122.820 -0.310 0.000 2.406 299 A HA 0.392 4.713 4.320 0.002 0.000 0.243 299 A C 0.802 177.618 177.584 -1.280 0.000 1.082 299 A CA -0.073 51.505 52.037 -0.765 0.000 0.786 299 A CB 0.080 18.373 19.000 -1.178 0.000 1.029 299 A HN 0.622 nan 8.150 nan 0.000 0.495 300 H N 0.224 118.440 119.070 -1.424 0.000 3.205 300 H HA 0.313 4.871 4.556 0.003 0.000 0.252 300 H C 0.891 175.479 175.328 -1.233 0.000 1.015 300 H CA 0.748 56.127 56.048 -1.115 0.000 1.192 300 H CB 1.235 30.609 29.762 -0.647 0.000 1.474 300 H HN 0.915 nan 8.280 nan 0.000 0.484 301 G N 0.120 107.859 108.800 -1.768 0.000 2.428 301 G HA2 0.359 4.321 3.960 0.002 0.000 0.304 301 G HA3 0.359 4.321 3.960 0.002 0.000 0.304 301 G C -2.103 172.141 174.900 -1.093 0.000 1.303 301 G CA -0.743 43.605 45.100 -1.254 0.000 0.825 301 G HN -0.010 nan 8.290 nan 0.000 0.484 302 F N -0.306 119.761 119.950 0.196 0.000 2.551 302 F HA 0.769 5.297 4.527 0.002 0.000 0.316 302 F C 0.126 176.321 175.800 0.659 0.000 1.089 302 F CA -0.827 57.411 58.000 0.396 0.000 0.915 302 F CB 2.272 41.464 39.000 0.321 0.000 1.186 302 F HN 0.238 nan 8.300 nan 0.000 0.456 303 L N 2.258 123.924 121.223 0.738 0.000 2.346 303 L HA 0.464 4.806 4.340 0.002 0.000 0.274 303 L C -0.033 176.977 176.870 0.232 0.000 1.007 303 L CA -1.070 54.039 54.840 0.447 0.000 0.818 303 L CB 1.986 44.180 42.059 0.225 0.000 1.284 303 L HN 0.536 nan 8.230 nan 0.000 0.424 304 K N 1.777 121.978 120.400 -0.332 0.000 2.416 304 K HA 0.184 4.506 4.320 0.002 0.000 0.283 304 K C -0.681 175.804 176.600 -0.192 0.000 1.037 304 K CA -0.387 55.573 56.287 -0.545 0.000 0.995 304 K CB 0.848 32.631 32.500 -1.194 0.000 0.938 304 K HN 0.322 nan 8.250 nan 0.000 0.475 305 V N 8.003 127.868 119.914 -0.082 0.000 2.529 305 V HA 0.034 4.155 4.120 0.002 0.000 0.292 305 V C -1.799 174.266 176.094 -0.048 0.000 1.028 305 V CA -1.336 60.956 62.300 -0.014 0.000 1.074 305 V CB 0.337 32.146 31.823 -0.023 0.000 0.958 305 V HN 0.833 nan 8.190 nan 0.000 0.481 306 P HA 0.043 nan 4.420 nan 0.000 0.263 306 P C -2.385 174.902 177.300 -0.022 0.000 1.175 306 P CA -0.879 62.205 63.100 -0.027 0.000 0.761 306 P CB -0.497 31.207 31.700 0.007 0.000 0.794 307 P HA -0.112 nan 4.420 nan 0.000 0.261 307 P C 0.478 177.774 177.300 -0.007 0.000 1.165 307 P CA 0.532 63.616 63.100 -0.026 0.000 0.759 307 P CB 0.140 31.825 31.700 -0.025 0.000 0.772 308 R N 2.046 122.544 120.500 -0.003 0.000 3.127 308 R HA -0.202 4.140 4.340 0.002 0.000 0.247 308 R C -0.992 175.314 176.300 0.011 0.000 0.896 308 R CA 0.428 56.531 56.100 0.005 0.000 0.624 308 R CB -1.553 28.749 30.300 0.005 0.000 1.154 308 R HN 0.583 nan 8.270 nan 0.000 0.474 309 M N 3.228 122.839 119.600 0.019 0.000 2.078 309 M HA 0.217 4.699 4.480 0.002 0.000 0.320 309 M C -0.350 175.968 176.300 0.031 0.000 0.969 309 M CA -0.704 54.620 55.300 0.038 0.000 0.929 309 M CB 0.888 33.533 32.600 0.076 0.000 1.504 309 M HN 0.368 nan 8.290 nan 0.000 0.419 310 D N 3.745 124.147 120.400 0.003 0.000 2.433 310 D HA 0.403 5.044 4.640 0.002 0.000 0.255 310 D C 1.092 177.370 176.300 -0.037 0.000 1.226 310 D CA -0.107 53.869 54.000 -0.040 0.000 1.015 310 D CB 0.644 41.383 40.800 -0.101 0.000 1.091 310 D HN 0.577 nan 8.370 nan 0.000 0.527 311 A N 0.099 122.856 122.820 -0.106 0.000 1.917 311 A HA -0.282 4.039 4.320 0.002 0.000 0.219 311 A C 1.901 179.487 177.584 0.004 0.000 1.182 311 A CA 2.086 54.111 52.037 -0.019 0.000 0.633 311 A CB -0.876 18.128 19.000 0.007 0.000 0.819 311 A HN 0.649 nan 8.150 nan 0.000 0.448 312 K N -0.690 119.606 120.400 -0.174 0.000 2.057 312 K HA -0.085 4.236 4.320 0.002 0.000 0.207 312 K C 2.045 178.662 176.600 0.028 0.000 1.049 312 K CA 1.730 57.983 56.287 -0.056 0.000 0.931 312 K CB -0.373 32.065 32.500 -0.102 0.000 0.714 312 K HN 0.509 nan 8.250 nan 0.000 0.440 313 M N -0.216 119.400 119.600 0.026 0.000 2.202 313 M HA -0.193 4.288 4.480 0.002 0.000 0.262 313 M C 2.186 178.552 176.300 0.111 0.000 1.063 313 M CA 1.542 56.880 55.300 0.062 0.000 1.097 313 M CB -0.354 32.276 32.600 0.050 0.000 1.382 313 M HN 0.164 nan 8.290 nan 0.000 0.413 314 Y N 1.157 121.477 120.300 0.033 0.000 2.220 314 Y HA -0.101 4.450 4.550 0.002 0.000 0.291 314 Y C 1.870 177.828 175.900 0.097 0.000 1.129 314 Y CA 1.465 59.605 58.100 0.067 0.000 1.161 314 Y CB -0.169 38.342 38.460 0.084 0.000 0.997 314 Y HN 0.056 nan 8.280 nan 0.000 0.522 315 L N -0.269 121.028 121.223 0.123 0.000 2.156 315 L HA 0.127 4.468 4.340 0.002 0.000 0.208 315 L C 1.135 178.044 176.870 0.066 0.000 1.095 315 L CA 0.730 55.641 54.840 0.119 0.000 0.770 315 L CB -1.034 41.123 42.059 0.164 0.000 0.914 315 L HN 0.446 nan 8.230 nan 0.000 0.439 316 G N -1.894 106.929 108.800 0.037 0.000 2.570 316 G HA2 -0.289 3.673 3.960 0.002 0.000 0.686 316 G HA3 -0.289 3.673 3.960 0.002 0.000 0.686 316 G C -0.457 174.488 174.900 0.075 0.000 1.257 316 G CA -0.112 45.016 45.100 0.046 0.000 0.846 316 G HN 0.027 nan 8.290 nan 0.000 0.627 317 Y N 0.505 120.801 120.300 -0.008 0.000 2.286 317 Y HA 0.065 4.616 4.550 0.002 0.000 0.293 317 Y C 2.584 178.477 175.900 -0.011 0.000 1.124 317 Y CA 2.433 60.525 58.100 -0.013 0.000 1.178 317 Y CB 0.232 38.683 38.460 -0.016 0.000 1.010 317 Y HN 0.655 nan 8.280 nan 0.000 0.536 318 E N -1.640 118.408 120.200 -0.252 0.000 2.447 318 E HA -0.147 4.204 4.350 0.002 0.000 0.195 318 E C 1.442 177.954 176.600 -0.147 0.000 1.028 318 E CA 0.383 56.593 56.400 -0.316 0.000 0.876 318 E CB -0.827 28.817 29.700 -0.094 0.000 0.885 318 E HN 0.547 nan 8.360 nan 0.000 0.500 319 Y N 2.316 122.479 120.300 -0.227 0.000 2.231 319 Y HA -0.018 4.533 4.550 0.002 0.000 0.294 319 Y C 2.243 177.990 175.900 -0.256 0.000 1.120 319 Y CA 0.441 58.425 58.100 -0.194 0.000 1.141 319 Y CB -0.353 38.028 38.460 -0.132 0.000 1.022 319 Y HN -0.155 nan 8.280 nan 0.000 0.523 320 V N -0.294 119.426 119.914 -0.322 0.000 2.332 320 V HA -0.332 3.790 4.120 0.002 0.000 0.248 320 V C 2.252 178.078 176.094 -0.447 0.000 1.055 320 V CA 2.491 64.499 62.300 -0.486 0.000 1.038 320 V CB -1.158 30.487 31.823 -0.296 0.000 0.651 320 V HN 0.422 nan 8.190 nan 0.000 0.450 321 T N 0.178 114.481 114.554 -0.418 0.000 2.777 321 T HA -0.103 4.248 4.350 0.002 0.000 0.266 321 T C 2.086 176.615 174.700 -0.284 0.000 1.040 321 T CA 1.446 63.328 62.100 -0.364 0.000 1.141 321 T CB -0.400 68.175 68.868 -0.487 0.000 0.868 321 T HN 0.574 nan 8.240 nan 0.000 0.444 322 A N 1.406 124.080 122.820 -0.243 0.000 1.865 322 A HA -0.066 4.255 4.320 0.002 0.000 0.217 322 A C 2.282 179.729 177.584 -0.228 0.000 1.191 322 A CA 1.397 53.328 52.037 -0.175 0.000 0.623 322 A CB -0.907 18.082 19.000 -0.019 0.000 0.826 322 A HN 0.504 nan 8.150 nan 0.000 0.444 323 I N -1.030 119.340 120.570 -0.334 0.000 2.208 323 I HA -0.301 3.870 4.170 0.002 0.000 0.245 323 I C 2.872 178.833 176.117 -0.261 0.000 1.097 323 I CA 1.513 62.597 61.300 -0.360 0.000 1.363 323 I CB -0.300 37.310 38.000 -0.649 0.000 1.051 323 I HN 0.313 nan 8.210 nan 0.000 0.413 324 R N 0.754 121.084 120.500 -0.282 0.000 2.064 324 R HA -0.115 4.226 4.340 0.002 0.000 0.228 324 R C 1.769 177.977 176.300 -0.153 0.000 1.144 324 R CA 1.880 57.889 56.100 -0.152 0.000 0.932 324 R CB -0.551 29.681 30.300 -0.113 0.000 0.833 324 R HN 0.368 nan 8.270 nan 0.000 0.429 325 N N 0.915 119.487 118.700 -0.212 0.000 2.651 325 N HA -0.126 4.615 4.740 0.002 0.000 0.193 325 N C 0.585 175.766 175.510 -0.548 0.000 1.149 325 N CA 0.188 53.060 53.050 -0.296 0.000 0.933 325 N CB 0.039 38.357 38.487 -0.281 0.000 0.974 325 N HN 0.050 nan 8.380 nan 0.000 0.448 326 L N -0.328 120.667 121.223 -0.379 0.000 2.737 326 L HA 0.271 4.613 4.340 0.002 0.000 0.236 326 L C 0.837 177.668 176.870 -0.065 0.000 1.219 326 L CA 0.504 55.149 54.840 -0.325 0.000 1.021 326 L CB -0.116 41.850 42.059 -0.155 0.000 1.291 326 L HN -0.035 nan 8.230 nan 0.000 0.470 327 R N -2.503 117.970 120.500 -0.046 0.000 2.773 327 R HA 0.213 4.555 4.340 0.002 0.000 0.196 327 R C 1.202 177.574 176.300 0.120 0.000 0.938 327 R CA 0.178 56.332 56.100 0.089 0.000 1.265 327 R CB 0.442 30.780 30.300 0.064 0.000 1.668 327 R HN 0.157 nan 8.270 nan 0.000 0.583 328 E N -0.072 120.157 120.200 0.048 0.000 2.905 328 E HA 0.149 4.500 4.350 0.002 0.000 0.197 328 E C 0.552 177.203 176.600 0.084 0.000 1.016 328 E CA 0.377 56.819 56.400 0.070 0.000 1.307 328 E CB 0.124 29.845 29.700 0.035 0.000 1.255 328 E HN 0.158 nan 8.360 nan 0.000 0.527 329 G N 3.109 111.907 108.800 -0.003 0.000 2.202 329 G HA2 0.067 4.028 3.960 0.002 0.000 0.251 329 G HA3 0.067 4.028 3.960 0.002 0.000 0.251 329 G C 0.400 175.375 174.900 0.124 0.000 1.219 329 G CA 0.380 45.488 45.100 0.013 0.000 0.943 329 G HN -0.051 nan 8.290 nan 0.000 0.465 330 T N 1.134 115.756 114.554 0.113 0.000 2.589 330 T HA 0.246 4.597 4.350 0.002 0.000 0.342 330 T C 0.784 175.570 174.700 0.143 0.000 1.044 330 T CA -0.028 62.148 62.100 0.127 0.000 1.020 330 T CB 0.394 69.301 68.868 0.066 0.000 1.070 330 T HN 0.685 nan 8.240 nan 0.000 0.524 331 c N 0.000 118.657 118.600 0.095 0.000 2.653 331 c HA 0.000 4.571 4.570 0.002 0.000 0.325 331 c CA 0.000 56.373 56.329 0.073 0.000 1.963 331 c CB 0.000 42.546 42.510 0.061 0.000 2.134 331 c HN 0.000 nan 8.230 nan 0.000 0.568