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 3ag6_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTKLITTVKE MQHIVKAAKR SGTTIGFIPT MGALHDGHLT MVRESVSTND DATA SEQUENCE ITIVSVFVNP LQFGPNEDFD AYPRQIDKDL ELVSEVGADI VFHPAVEDMY DATA SEQUENCE PGELGIDVKV GPLADVLEGA KRPGHFDGVV TVVNKLFNIV MPDYAYFGKK DATA SEQUENCE DAQQLAIVEQ MVKDFNHAVE IIGIDIVREA DGLAKSSRNV YLTEQERQEA DATA SEQUENCE VHLSKSLLLA QALYQDGERQ SKVIIDRVTE YLESHISERI EEVAVYSYPQ DATA SEQUENCE LVEQHEITGR IFISLAVKFS KARLIDNIII GAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 T N 2.427 116.986 114.554 0.008 0.000 2.794 2 T HA 0.345 4.704 4.350 0.015 0.000 0.296 2 T C 0.167 174.879 174.700 0.020 0.000 0.949 2 T CA -0.058 62.051 62.100 0.015 0.000 1.101 2 T CB 1.094 69.969 68.868 0.012 0.000 0.905 2 T HN 0.292 nan 8.240 nan 0.000 0.516 3 K N 2.230 122.648 120.400 0.029 0.000 2.326 3 K HA 0.269 4.598 4.320 0.015 0.000 0.275 3 K C -0.375 176.256 176.600 0.051 0.000 1.018 3 K CA -0.660 55.649 56.287 0.036 0.000 0.962 3 K CB 0.579 33.102 32.500 0.039 0.000 0.953 3 K HN 0.292 nan 8.250 nan 0.000 0.475 4 L N 5.135 126.389 121.223 0.051 0.000 2.277 4 L HA 0.297 4.645 4.340 0.015 0.000 0.284 4 L C -1.058 175.872 176.870 0.099 0.000 1.028 4 L CA -0.355 54.527 54.840 0.069 0.000 0.835 4 L CB 0.598 42.681 42.059 0.040 0.000 1.215 4 L HN 0.438 nan 8.230 nan 0.000 0.425 5 I N 4.862 125.525 120.570 0.155 0.000 2.304 5 I HA 0.235 4.414 4.170 0.015 0.000 0.291 5 I C 1.350 177.612 176.117 0.242 0.000 1.018 5 I CA -0.111 61.302 61.300 0.190 0.000 1.260 5 I CB 1.099 39.227 38.000 0.212 0.000 1.390 5 I HN 0.748 nan 8.210 nan 0.000 0.475 6 T N 0.505 115.154 114.554 0.159 0.000 3.060 6 T HA 0.085 4.443 4.350 0.015 0.000 0.249 6 T C 0.727 175.477 174.700 0.084 0.000 1.079 6 T CA 0.077 62.236 62.100 0.099 0.000 1.013 6 T CB -0.081 68.828 68.868 0.069 0.000 0.975 6 T HN 0.628 nan 8.240 nan 0.000 0.518 7 T N -1.543 113.115 114.554 0.173 0.000 2.907 7 T HA 0.603 4.962 4.350 0.015 0.000 0.292 7 T C 1.088 175.954 174.700 0.277 0.000 1.043 7 T CA -0.628 61.567 62.100 0.158 0.000 1.003 7 T CB 1.896 70.806 68.868 0.071 0.000 1.084 7 T HN -0.179 nan 8.240 nan 0.000 0.483 8 V N 1.802 121.848 119.914 0.221 0.000 2.332 8 V HA -0.128 4.001 4.120 0.015 0.000 0.248 8 V C 2.901 178.995 176.094 0.000 0.000 1.055 8 V CA 1.809 64.189 62.300 0.133 0.000 1.038 8 V CB -0.710 31.152 31.823 0.066 0.000 0.651 8 V HN 0.941 nan 8.190 nan 0.000 0.450 9 K N 0.511 120.922 120.400 0.019 0.000 2.032 9 K HA -0.251 4.078 4.320 0.015 0.000 0.209 9 K C 2.203 178.811 176.600 0.014 0.000 1.048 9 K CA 2.322 58.614 56.287 0.008 0.000 0.927 9 K CB -0.302 32.203 32.500 0.009 0.000 0.712 9 K HN 0.655 nan 8.250 nan 0.000 0.441 10 E N -0.191 120.017 120.200 0.014 0.000 2.072 10 E HA -0.202 4.157 4.350 0.015 0.000 0.191 10 E C 2.089 178.691 176.600 0.003 0.000 0.985 10 E CA 1.261 57.665 56.400 0.007 0.000 0.801 10 E CB -0.126 29.581 29.700 0.012 0.000 0.750 10 E HN 0.178 nan 8.360 nan 0.000 0.452 11 M N 0.904 120.466 119.600 -0.064 0.000 2.065 11 M HA -0.210 4.278 4.480 0.015 0.000 0.259 11 M C 2.060 178.241 176.300 -0.199 0.000 1.069 11 M CA 1.839 57.004 55.300 -0.225 0.000 1.110 11 M CB -0.177 32.010 32.600 -0.690 0.000 1.328 11 M HN 0.088 nan 8.290 nan 0.000 0.405 12 Q N -1.378 118.318 119.800 -0.174 0.000 2.124 12 Q HA -0.245 4.104 4.340 0.015 0.000 0.202 12 Q C 2.245 178.211 176.000 -0.057 0.000 0.977 12 Q CA 1.665 57.391 55.803 -0.129 0.000 0.850 12 Q CB -0.582 28.096 28.738 -0.099 0.000 0.901 12 Q HN 0.684 nan 8.270 nan 0.000 0.429 13 H N 0.726 119.743 119.070 -0.089 0.000 2.387 13 H HA -0.086 4.478 4.556 0.014 0.000 0.299 13 H C 1.867 177.159 175.328 -0.060 0.000 1.090 13 H CA 1.273 57.284 56.048 -0.061 0.000 1.332 13 H CB 0.008 29.744 29.762 -0.043 0.000 1.386 13 H HN 0.235 nan 8.280 nan 0.000 0.516 14 I N -0.065 120.562 120.570 0.095 0.000 2.202 14 I HA -0.225 3.953 4.170 0.015 0.000 0.242 14 I C 2.678 178.763 176.117 -0.053 0.000 1.091 14 I CA 0.814 62.139 61.300 0.042 0.000 1.368 14 I CB -0.131 37.884 38.000 0.025 0.000 1.058 14 I HN 0.062 nan 8.210 nan 0.000 0.410 15 V N 0.873 120.733 119.914 -0.091 0.000 2.427 15 V HA -0.247 3.881 4.120 0.015 0.000 0.248 15 V C 2.356 178.385 176.094 -0.109 0.000 1.051 15 V CA 1.689 63.925 62.300 -0.108 0.000 1.048 15 V CB -0.639 31.094 31.823 -0.150 0.000 0.666 15 V HN 0.370 nan 8.190 nan 0.000 0.456 16 K N 0.479 120.801 120.400 -0.131 0.000 2.057 16 K HA -0.136 4.193 4.320 0.015 0.000 0.207 16 K C 2.294 178.812 176.600 -0.137 0.000 1.049 16 K CA 1.559 57.766 56.287 -0.135 0.000 0.931 16 K CB -0.430 31.974 32.500 -0.159 0.000 0.714 16 K HN 0.474 nan 8.250 nan 0.000 0.440 17 A N 1.331 124.048 122.820 -0.171 0.000 1.930 17 A HA -0.074 4.254 4.320 0.015 0.000 0.217 17 A C 2.347 179.884 177.584 -0.079 0.000 1.175 17 A CA 1.729 53.684 52.037 -0.137 0.000 0.627 17 A CB -0.648 18.263 19.000 -0.149 0.000 0.815 17 A HN 0.327 nan 8.150 nan 0.000 0.443 18 A N -0.550 122.229 122.820 -0.067 0.000 1.873 18 A HA -0.103 4.226 4.320 0.015 0.000 0.215 18 A C 2.126 179.684 177.584 -0.043 0.000 1.186 18 A CA 1.751 53.762 52.037 -0.043 0.000 0.616 18 A CB -0.345 18.634 19.000 -0.035 0.000 0.823 18 A HN 0.281 nan 8.150 nan 0.000 0.442 19 K N 0.231 120.597 120.400 -0.057 0.000 2.057 19 K HA -0.141 4.188 4.320 0.015 0.000 0.207 19 K C 2.060 178.631 176.600 -0.048 0.000 1.049 19 K CA 1.673 57.928 56.287 -0.053 0.000 0.931 19 K CB -0.380 32.082 32.500 -0.064 0.000 0.714 19 K HN 0.772 nan 8.250 nan 0.000 0.440 20 R N 0.740 121.207 120.500 -0.054 0.000 2.316 20 R HA 0.006 4.355 4.340 0.015 0.000 0.202 20 R C 0.938 177.216 176.300 -0.036 0.000 1.029 20 R CA 0.454 56.526 56.100 -0.047 0.000 1.018 20 R CB -0.226 30.041 30.300 -0.056 0.000 0.888 20 R HN 0.032 nan 8.270 nan 0.000 0.471 21 S N -0.909 114.771 115.700 -0.033 0.000 2.767 21 S HA 0.490 4.969 4.470 0.015 0.000 0.300 21 S C 1.063 175.653 174.600 -0.017 0.000 1.123 21 S CA -0.558 57.629 58.200 -0.022 0.000 0.992 21 S CB 1.507 64.695 63.200 -0.020 0.000 1.138 21 S HN 0.144 nan 8.310 nan 0.000 0.550 22 G N 0.128 108.923 108.800 -0.009 0.000 2.848 22 G HA2 0.132 4.101 3.960 0.015 0.000 0.208 22 G HA3 0.132 4.101 3.960 0.015 0.000 0.208 22 G C 0.568 175.471 174.900 0.005 0.000 1.152 22 G CA 0.451 45.549 45.100 -0.003 0.000 0.789 22 G HN 0.888 nan 8.290 nan 0.000 0.531 23 T N 1.725 116.281 114.554 0.003 0.000 2.829 23 T HA 0.325 4.684 4.350 0.015 0.000 0.293 23 T C 0.874 175.588 174.700 0.022 0.000 0.970 23 T CA 0.115 62.224 62.100 0.014 0.000 1.168 23 T CB 0.112 68.986 68.868 0.009 0.000 0.911 23 T HN 0.208 nan 8.240 nan 0.000 0.535 24 T N 4.379 118.962 114.554 0.048 0.000 2.907 24 T HA 0.556 4.914 4.350 0.015 0.000 0.298 24 T C 0.164 174.922 174.700 0.096 0.000 1.017 24 T CA -0.841 61.308 62.100 0.081 0.000 1.118 24 T CB 0.295 69.248 68.868 0.142 0.000 0.948 24 T HN 0.613 nan 8.240 nan 0.000 0.531 25 I N 1.986 122.617 120.570 0.101 0.000 2.406 25 I HA 0.557 4.736 4.170 0.015 0.000 0.290 25 I C 0.740 176.985 176.117 0.214 0.000 0.999 25 I CA -1.052 60.316 61.300 0.113 0.000 1.124 25 I CB 1.921 39.944 38.000 0.038 0.000 1.289 25 I HN 0.896 nan 8.210 nan 0.000 0.441 26 G N 5.306 114.263 108.800 0.262 0.000 2.379 26 G HA2 0.626 4.594 3.960 0.015 0.000 0.327 26 G HA3 0.626 4.594 3.960 0.015 0.000 0.327 26 G C -1.599 173.554 174.900 0.422 0.000 1.145 26 G CA -0.241 45.106 45.100 0.412 0.000 0.905 26 G HN 0.367 nan 8.290 nan 0.000 0.466 27 F N 2.632 122.752 119.950 0.284 0.000 2.547 27 F HA 0.703 5.242 4.527 0.020 0.000 0.316 27 F C -1.310 174.624 175.800 0.223 0.000 1.121 27 F CA -2.062 56.054 58.000 0.192 0.000 0.911 27 F CB 1.942 41.020 39.000 0.129 0.000 1.179 27 F HN 0.239 nan 8.300 nan 0.000 0.443 28 I N 8.451 128.812 120.570 -0.348 0.000 2.464 28 I HA 0.341 4.520 4.170 0.015 0.000 0.277 28 I C -2.432 173.214 176.117 -0.784 0.000 1.040 28 I CA -2.058 58.942 61.300 -0.500 0.000 1.153 28 I CB 1.396 39.270 38.000 -0.210 0.000 1.274 28 I HN 0.300 nan 8.210 nan 0.000 0.469 29 P HA 0.302 nan 4.420 nan 0.000 0.281 29 P C -0.428 176.684 177.300 -0.313 0.000 1.252 29 P CA -0.057 62.660 63.100 -0.638 0.000 0.778 29 P CB 1.437 32.822 31.700 -0.525 0.000 0.895 30 T N -0.566 113.900 114.554 -0.146 0.000 2.812 30 T HA 0.516 4.874 4.350 0.015 0.000 0.294 30 T C 0.454 175.125 174.700 -0.049 0.000 1.159 30 T CA -0.849 61.156 62.100 -0.158 0.000 1.008 30 T CB 1.149 69.776 68.868 -0.401 0.000 1.289 30 T HN 0.229 nan 8.240 nan 0.000 0.514 31 M N 1.245 120.814 119.600 -0.051 0.000 2.576 31 M HA 0.397 4.886 4.480 0.015 0.000 0.322 31 M C 1.081 177.405 176.300 0.039 0.000 1.184 31 M CA 0.092 55.373 55.300 -0.032 0.000 0.967 31 M CB -0.026 32.484 32.600 -0.151 0.000 1.372 31 M HN 1.262 nan 8.290 nan 0.000 0.509 32 G N 1.240 110.019 108.800 -0.035 0.000 2.693 32 G HA2 -0.040 3.929 3.960 0.015 0.000 0.226 32 G HA3 -0.040 3.929 3.960 0.015 0.000 0.226 32 G C 0.166 175.088 174.900 0.037 0.000 1.354 32 G CA -0.227 44.865 45.100 -0.013 0.000 0.873 32 G HN 1.084 nan 8.290 nan 0.000 0.562 33 A N -1.856 120.988 122.820 0.041 0.000 2.610 33 A HA -0.036 4.293 4.320 0.015 0.000 0.299 33 A C 0.827 178.466 177.584 0.091 0.000 1.487 33 A CA 1.667 53.736 52.037 0.054 0.000 0.743 33 A CB -2.037 16.991 19.000 0.046 0.000 1.070 33 A HN 1.898 nan 8.150 nan 0.000 0.439 34 L N 2.189 123.422 121.223 0.015 0.000 2.490 34 L HA 0.354 4.702 4.340 0.015 0.000 0.274 34 L C 1.352 178.322 176.870 0.166 0.000 1.201 34 L CA 0.414 55.303 54.840 0.081 0.000 0.869 34 L CB 0.205 42.240 42.059 -0.041 0.000 1.123 34 L HN 0.777 nan 8.230 nan 0.000 0.484 35 H N -0.067 119.186 119.070 0.304 0.000 2.906 35 H HA 0.204 4.759 4.556 -0.002 0.000 0.337 35 H C -0.252 175.071 175.328 -0.009 0.000 1.257 35 H CA -0.858 55.213 56.048 0.039 0.000 1.192 35 H CB 1.319 31.040 29.762 -0.068 0.000 1.912 35 H HN 0.486 nan 8.280 nan 0.000 0.573 36 D N 0.034 120.539 120.400 0.176 0.000 2.309 36 D HA -0.044 4.604 4.640 0.015 0.000 0.212 36 D C 2.099 178.447 176.300 0.080 0.000 0.968 36 D CA 1.439 55.489 54.000 0.083 0.000 0.882 36 D CB -0.476 40.347 40.800 0.040 0.000 0.918 36 D HN 0.699 nan 8.370 nan 0.000 0.503 37 G N -1.168 107.769 108.800 0.227 0.000 2.402 37 G HA2 -0.247 3.721 3.960 0.015 0.000 0.216 37 G HA3 -0.247 3.721 3.960 0.015 0.000 0.216 37 G C 1.279 176.127 174.900 -0.086 0.000 1.162 37 G CA 0.881 46.027 45.100 0.077 0.000 0.777 37 G HN 0.412 nan 8.290 nan 0.000 0.539 38 H N 0.112 119.088 119.070 -0.157 0.000 2.326 38 H HA 0.127 4.682 4.556 -0.001 0.000 0.301 38 H C 2.619 177.870 175.328 -0.130 0.000 1.081 38 H CA 0.860 56.790 56.048 -0.197 0.000 1.334 38 H CB -0.095 29.485 29.762 -0.304 0.000 1.385 38 H HN 0.184 nan 8.280 nan 0.000 0.504 39 L N 0.120 121.360 121.223 0.029 0.000 2.127 39 L HA -0.184 4.165 4.340 0.015 0.000 0.211 39 L C 2.275 179.122 176.870 -0.039 0.000 1.089 39 L CA 1.211 56.045 54.840 -0.010 0.000 0.757 39 L CB -0.558 41.501 42.059 -0.001 0.000 0.899 39 L HN 0.354 nan 8.230 nan 0.000 0.434 40 T N -0.276 114.260 114.554 -0.029 0.000 2.746 40 T HA -0.183 4.176 4.350 0.015 0.000 0.267 40 T C 1.946 176.594 174.700 -0.086 0.000 1.039 40 T CA 1.415 63.490 62.100 -0.042 0.000 1.142 40 T CB -0.137 68.721 68.868 -0.018 0.000 0.866 40 T HN 0.261 nan 8.240 nan 0.000 0.444 41 M N 0.409 119.950 119.600 -0.099 0.000 2.200 41 M HA -0.043 4.446 4.480 0.015 0.000 0.265 41 M C 2.412 178.488 176.300 -0.373 0.000 1.066 41 M CA 1.030 56.201 55.300 -0.215 0.000 1.127 41 M CB -0.422 32.109 32.600 -0.114 0.000 1.379 41 M HN 0.101 nan 8.290 nan 0.000 0.420 42 V N 0.343 120.126 119.914 -0.219 0.000 2.295 42 V HA -0.252 3.876 4.120 0.015 0.000 0.246 42 V C 2.309 178.292 176.094 -0.186 0.000 1.049 42 V CA 1.768 63.951 62.300 -0.195 0.000 1.024 42 V CB -0.781 30.982 31.823 -0.101 0.000 0.648 42 V HN 0.436 nan 8.190 nan 0.000 0.447 43 R N -0.121 120.295 120.500 -0.141 0.000 2.081 43 R HA -0.218 4.131 4.340 0.015 0.000 0.235 43 R C 2.375 178.592 176.300 -0.138 0.000 1.131 43 R CA 1.736 57.771 56.100 -0.108 0.000 0.960 43 R CB -0.311 29.945 30.300 -0.073 0.000 0.856 43 R HN 0.543 nan 8.270 nan 0.000 0.436 44 E N 0.656 120.737 120.200 -0.198 0.000 2.058 44 E HA -0.176 4.183 4.350 0.015 0.000 0.194 44 E C 1.935 178.385 176.600 -0.249 0.000 0.997 44 E CA 1.910 58.188 56.400 -0.204 0.000 0.801 44 E CB -0.304 29.258 29.700 -0.231 0.000 0.746 44 E HN 0.094 nan 8.360 nan 0.000 0.450 45 S N -1.059 114.365 115.700 -0.459 0.000 2.368 45 S HA -0.112 4.367 4.470 0.015 0.000 0.225 45 S C 1.983 176.522 174.600 -0.102 0.000 1.030 45 S CA 1.310 59.327 58.200 -0.305 0.000 0.999 45 S CB -0.379 62.592 63.200 -0.382 0.000 0.844 45 S HN 0.206 nan 8.310 nan 0.000 0.459 46 V N 2.260 122.111 119.914 -0.105 0.000 2.594 46 V HA -0.089 4.040 4.120 0.015 0.000 0.253 46 V C 2.524 178.596 176.094 -0.036 0.000 1.069 46 V CA 1.856 64.127 62.300 -0.050 0.000 1.082 46 V CB -0.841 30.954 31.823 -0.048 0.000 0.680 46 V HN 0.776 nan 8.190 nan 0.000 0.469 47 S N -1.871 113.799 115.700 -0.050 0.000 2.593 47 S HA -0.010 4.469 4.470 0.015 0.000 0.217 47 S C 1.453 176.036 174.600 -0.029 0.000 0.966 47 S CA 0.838 59.017 58.200 -0.035 0.000 0.914 47 S CB 0.251 63.428 63.200 -0.038 0.000 0.776 47 S HN 0.549 nan 8.310 nan 0.000 0.523 48 T N 1.257 115.793 114.554 -0.031 0.000 3.028 48 T HA 0.278 4.637 4.350 0.015 0.000 0.250 48 T C 0.075 174.773 174.700 -0.003 0.000 0.979 48 T CA -0.109 61.971 62.100 -0.034 0.000 1.004 48 T CB -0.074 68.749 68.868 -0.075 0.000 1.120 48 T HN 0.459 nan 8.240 nan 0.000 0.482 49 N N 1.537 120.256 118.700 0.031 0.000 2.472 49 N HA 0.328 5.077 4.740 0.015 0.000 0.289 49 N C -0.096 175.450 175.510 0.059 0.000 1.156 49 N CA -0.633 52.465 53.050 0.080 0.000 0.940 49 N CB 1.073 39.651 38.487 0.151 0.000 1.200 49 N HN -0.133 nan 8.380 nan 0.000 0.511 50 D N 0.274 120.713 120.400 0.065 0.000 2.097 50 D HA -0.035 4.613 4.640 0.015 0.000 0.195 50 D C 0.584 176.909 176.300 0.042 0.000 0.989 50 D CA 1.376 55.403 54.000 0.045 0.000 0.827 50 D CB -0.014 40.811 40.800 0.042 0.000 0.966 50 D HN 0.559 nan 8.370 nan 0.000 0.456 51 I N -3.124 117.479 120.570 0.055 0.000 2.730 51 I HA 0.483 4.662 4.170 0.015 0.000 0.298 51 I C -1.032 175.130 176.117 0.076 0.000 1.089 51 I CA -0.695 60.636 61.300 0.052 0.000 1.041 51 I CB 2.789 40.813 38.000 0.041 0.000 1.235 51 I HN -0.405 nan 8.210 nan 0.000 0.423 52 T N 6.411 121.006 114.554 0.068 0.000 2.812 52 T HA 0.633 4.992 4.350 0.015 0.000 0.282 52 T C -0.358 174.407 174.700 0.108 0.000 0.990 52 T CA -0.287 61.866 62.100 0.090 0.000 0.960 52 T CB 1.258 70.148 68.868 0.037 0.000 0.948 52 T HN 0.410 nan 8.240 nan 0.000 0.438 53 I N 2.934 123.613 120.570 0.182 0.000 2.474 53 I HA 0.567 4.746 4.170 0.015 0.000 0.294 53 I C -0.628 175.687 176.117 0.330 0.000 1.005 53 I CA -1.137 60.298 61.300 0.226 0.000 1.113 53 I CB 2.029 40.144 38.000 0.192 0.000 1.289 53 I HN 0.235 nan 8.210 nan 0.000 0.436 54 V N 4.512 124.578 119.914 0.253 0.000 2.444 54 V HA 0.365 4.494 4.120 0.015 0.000 0.294 54 V C 0.038 176.303 176.094 0.286 0.000 1.022 54 V CA -0.566 61.846 62.300 0.187 0.000 0.850 54 V CB 1.811 33.667 31.823 0.054 0.000 0.992 54 V HN 0.869 nan 8.190 nan 0.000 0.426 55 S N 4.106 120.014 115.700 0.346 0.000 2.541 55 S HA 0.783 5.262 4.470 0.015 0.000 0.283 55 S C -0.721 173.992 174.600 0.188 0.000 1.196 55 S CA -0.689 57.752 58.200 0.401 0.000 1.062 55 S CB 1.840 65.437 63.200 0.661 0.000 1.009 55 S HN 0.433 nan 8.310 nan 0.000 0.502 56 V N 3.995 124.020 119.914 0.186 0.000 2.357 56 V HA 0.595 4.723 4.120 0.015 0.000 0.281 56 V C -1.349 174.904 176.094 0.266 0.000 1.015 56 V CA -0.477 61.924 62.300 0.168 0.000 0.827 56 V CB 0.363 32.277 31.823 0.153 0.000 1.018 56 V HN 0.883 nan 8.190 nan 0.000 0.432 57 F N 5.073 125.032 119.950 0.015 0.000 2.787 57 F HA 0.561 5.105 4.527 0.029 0.000 0.340 57 F C -0.576 175.232 175.800 0.014 0.000 1.232 57 F CA -0.709 57.275 58.000 -0.026 0.000 1.051 57 F CB 1.679 40.645 39.000 -0.055 0.000 1.330 57 F HN 0.187 nan 8.300 nan 0.000 0.522 58 V N 5.367 124.947 119.914 -0.557 0.000 2.381 58 V HA 0.065 4.194 4.120 0.015 0.000 0.257 58 V C 0.218 175.879 176.094 -0.722 0.000 1.057 58 V CA -0.301 61.692 62.300 -0.511 0.000 1.013 58 V CB 0.096 31.612 31.823 -0.511 0.000 1.069 58 V HN 0.668 nan 8.190 nan 0.000 0.484 59 N N 8.907 127.375 118.700 -0.386 0.000 2.402 59 N HA 0.173 4.922 4.740 0.015 0.000 0.259 59 N C -0.799 174.810 175.510 0.165 0.000 1.167 59 N CA -1.789 51.171 53.050 -0.149 0.000 0.949 59 N CB 1.138 39.745 38.487 0.199 0.000 1.212 59 N HN 0.280 nan 8.380 nan 0.000 0.493 60 P HA -0.179 nan 4.420 nan 0.000 0.219 60 P C 1.198 178.438 177.300 -0.100 0.000 1.146 60 P CA 1.104 64.035 63.100 -0.281 0.000 0.808 60 P CB 0.295 31.690 31.700 -0.509 0.000 0.779 61 L N 0.022 121.223 121.223 -0.038 0.000 2.362 61 L HA -0.110 4.239 4.340 0.015 0.000 0.219 61 L C 2.442 179.323 176.870 0.018 0.000 1.134 61 L CA 1.234 56.039 54.840 -0.058 0.000 0.807 61 L CB -0.909 41.093 42.059 -0.096 0.000 0.927 61 L HN 0.166 nan 8.230 nan 0.000 0.447 62 Q N -1.138 118.724 119.800 0.103 0.000 2.220 62 Q HA 0.122 4.471 4.340 0.015 0.000 0.205 62 Q C -0.357 175.679 176.000 0.061 0.000 0.865 62 Q CA -0.160 55.648 55.803 0.007 0.000 0.960 62 Q CB 0.258 28.899 28.738 -0.161 0.000 1.097 62 Q HN 0.178 nan 8.270 nan 0.000 0.493 63 F N 0.791 120.766 119.950 0.043 0.000 2.458 63 F HA 0.615 5.230 4.527 0.147 0.000 0.336 63 F C 0.873 176.674 175.800 0.002 0.000 1.114 63 F CA -0.769 57.270 58.000 0.065 0.000 0.987 63 F CB 1.719 40.787 39.000 0.114 0.000 1.130 63 F HN 0.043 nan 8.300 nan 0.000 0.458 64 G N 2.752 111.648 108.800 0.159 0.000 2.528 64 G HA2 0.353 4.322 3.960 0.015 0.000 0.289 64 G HA3 0.353 4.322 3.960 0.015 0.000 0.289 64 G C -1.634 173.320 174.900 0.090 0.000 1.192 64 G CA -1.218 43.932 45.100 0.083 0.000 0.921 64 G HN 0.446 nan 8.290 nan 0.000 0.512 65 P HA -0.109 nan 4.420 nan 0.000 0.216 65 P C 0.650 177.982 177.300 0.053 0.000 1.150 65 P CA 0.987 64.108 63.100 0.034 0.000 0.837 65 P CB 0.330 32.038 31.700 0.014 0.000 0.786 66 N N -0.207 118.525 118.700 0.054 0.000 2.279 66 N HA 0.109 4.857 4.740 0.015 0.000 0.226 66 N C 0.618 176.173 175.510 0.076 0.000 1.126 66 N CA 0.129 53.210 53.050 0.053 0.000 0.846 66 N CB 0.761 39.267 38.487 0.032 0.000 1.050 66 N HN 0.435 nan 8.380 nan 0.000 0.502 67 E N 0.465 120.741 120.200 0.127 0.000 3.262 67 E HA 0.076 4.434 4.350 0.015 0.000 0.257 67 E C 0.073 176.816 176.600 0.239 0.000 1.195 67 E CA -0.469 56.039 56.400 0.180 0.000 1.160 67 E CB 0.490 30.319 29.700 0.215 0.000 1.416 67 E HN 0.150 nan 8.360 nan 0.000 0.630 68 D N 0.382 121.002 120.400 0.366 0.000 2.561 68 D HA -0.019 4.630 4.640 0.015 0.000 0.232 68 D C 0.912 177.439 176.300 0.379 0.000 1.198 68 D CA -0.181 54.018 54.000 0.332 0.000 0.826 68 D CB -0.342 40.671 40.800 0.355 0.000 0.992 68 D HN 0.253 nan 8.370 nan 0.000 0.490 69 F N 2.289 122.318 119.950 0.132 0.000 2.091 69 F HA -0.234 4.289 4.527 -0.006 0.000 0.299 69 F C 1.497 177.187 175.800 -0.184 0.000 1.103 69 F CA 1.759 59.523 58.000 -0.393 0.000 1.228 69 F CB 0.057 38.781 39.000 -0.460 0.000 0.984 69 F HN -0.118 nan 8.300 nan 0.000 0.477 70 D N 0.053 120.437 120.400 -0.027 0.000 2.178 70 D HA -0.102 4.546 4.640 0.015 0.000 0.201 70 D C 2.097 178.339 176.300 -0.098 0.000 0.980 70 D CA 1.393 55.339 54.000 -0.090 0.000 0.842 70 D CB -0.438 40.374 40.800 0.019 0.000 0.948 70 D HN 0.402 nan 8.370 nan 0.000 0.472 71 A N -0.422 122.379 122.820 -0.031 0.000 2.238 71 A HA -0.011 4.318 4.320 0.015 0.000 0.210 71 A C 0.542 178.217 177.584 0.152 0.000 1.179 71 A CA -0.378 51.663 52.037 0.006 0.000 0.827 71 A CB -0.425 18.499 19.000 -0.126 0.000 0.856 71 A HN 0.137 nan 8.150 nan 0.000 0.488 72 Y N 2.700 123.028 120.300 0.048 0.000 2.810 72 Y HA 0.111 4.599 4.550 -0.103 0.000 0.332 72 Y C -1.792 174.114 175.900 0.010 0.000 1.243 72 Y CA -1.577 56.581 58.100 0.097 0.000 1.537 72 Y CB 0.361 38.790 38.460 -0.052 0.000 1.265 72 Y HN 0.218 nan 8.280 nan 0.000 0.572 73 P HA 0.052 nan 4.420 nan 0.000 0.264 73 P C -1.298 176.034 177.300 0.053 0.000 1.193 73 P CA 0.325 63.374 63.100 -0.085 0.000 0.763 73 P CB 0.549 32.128 31.700 -0.201 0.000 0.810 74 R N 2.980 123.499 120.500 0.032 0.000 2.473 74 R HA 0.288 4.636 4.340 0.015 0.000 0.303 74 R C -0.047 176.262 176.300 0.016 0.000 1.002 74 R CA -0.491 55.636 56.100 0.044 0.000 0.884 74 R CB 1.763 32.078 30.300 0.026 0.000 1.173 74 R HN 0.504 nan 8.270 nan 0.000 0.464 75 Q N 2.992 122.795 119.800 0.005 0.000 3.712 75 Q HA 0.114 4.463 4.340 0.015 0.000 0.242 75 Q C -0.154 175.814 176.000 -0.052 0.000 0.837 75 Q CA -0.311 55.481 55.803 -0.019 0.000 0.826 75 Q CB 0.707 29.435 28.738 -0.016 0.000 1.529 75 Q HN 0.548 nan 8.270 nan 0.000 0.405 76 I N 1.426 121.940 120.570 -0.093 0.000 2.264 76 I HA -0.238 3.941 4.170 0.015 0.000 0.248 76 I C 1.037 177.070 176.117 -0.140 0.000 1.111 76 I CA 1.960 63.139 61.300 -0.202 0.000 1.382 76 I CB 0.132 37.876 38.000 -0.426 0.000 1.060 76 I HN 0.474 nan 8.210 nan 0.000 0.418 77 D N 0.203 120.550 120.400 -0.088 0.000 2.123 77 D HA -0.249 4.400 4.640 0.015 0.000 0.196 77 D C 2.205 178.475 176.300 -0.049 0.000 0.992 77 D CA 1.564 55.528 54.000 -0.060 0.000 0.833 77 D CB -0.199 40.579 40.800 -0.037 0.000 0.954 77 D HN 0.356 nan 8.370 nan 0.000 0.455 78 K N 0.372 120.747 120.400 -0.043 0.000 2.025 78 K HA -0.146 4.183 4.320 0.015 0.000 0.207 78 K C 1.293 177.871 176.600 -0.036 0.000 1.049 78 K CA 1.297 57.565 56.287 -0.031 0.000 0.933 78 K CB 0.121 32.607 32.500 -0.022 0.000 0.714 78 K HN -0.015 nan 8.250 nan 0.000 0.438 79 D N 1.390 121.759 120.400 -0.051 0.000 2.133 79 D HA -0.219 4.430 4.640 0.015 0.000 0.195 79 D C 1.853 178.120 176.300 -0.055 0.000 0.997 79 D CA 0.743 54.709 54.000 -0.057 0.000 0.840 79 D CB -0.257 40.493 40.800 -0.083 0.000 0.947 79 D HN 0.172 nan 8.370 nan 0.000 0.452 80 L N 1.407 122.591 121.223 -0.065 0.000 2.042 80 L HA -0.177 4.172 4.340 0.015 0.000 0.210 80 L C 1.914 178.765 176.870 -0.030 0.000 1.076 80 L CA 1.810 56.621 54.840 -0.049 0.000 0.749 80 L CB -0.643 41.382 42.059 -0.057 0.000 0.893 80 L HN 0.074 nan 8.230 nan 0.000 0.432 81 E N -0.290 119.893 120.200 -0.029 0.000 2.051 81 E HA -0.232 4.127 4.350 0.015 0.000 0.192 81 E C 2.318 178.908 176.600 -0.017 0.000 0.991 81 E CA 1.151 57.539 56.400 -0.020 0.000 0.799 81 E CB -0.155 29.534 29.700 -0.018 0.000 0.748 81 E HN 0.485 nan 8.360 nan 0.000 0.449 82 L N 0.650 121.862 121.223 -0.018 0.000 2.079 82 L HA -0.182 4.167 4.340 0.015 0.000 0.210 82 L C 2.464 179.325 176.870 -0.016 0.000 1.081 82 L CA 0.716 55.548 54.840 -0.013 0.000 0.752 82 L CB -0.370 41.683 42.059 -0.010 0.000 0.896 82 L HN 0.051 nan 8.230 nan 0.000 0.433 83 V N -1.152 118.750 119.914 -0.020 0.000 2.453 83 V HA -0.209 3.920 4.120 0.015 0.000 0.247 83 V C 2.528 178.615 176.094 -0.013 0.000 1.048 83 V CA 1.743 64.032 62.300 -0.018 0.000 1.049 83 V CB -0.046 31.767 31.823 -0.017 0.000 0.672 83 V HN 0.368 nan 8.190 nan 0.000 0.457 84 S N 0.725 116.419 115.700 -0.011 0.000 2.359 84 S HA -0.259 4.220 4.470 0.015 0.000 0.224 84 S C 1.878 176.474 174.600 -0.008 0.000 1.035 84 S CA 1.918 60.114 58.200 -0.007 0.000 1.018 84 S CB -0.385 62.810 63.200 -0.007 0.000 0.876 84 S HN 0.909 nan 8.310 nan 0.000 0.448 85 E N 0.919 121.113 120.200 -0.010 0.000 2.268 85 E HA -0.073 4.286 4.350 0.015 0.000 0.195 85 E C 1.573 178.165 176.600 -0.012 0.000 0.995 85 E CA 1.080 57.474 56.400 -0.010 0.000 0.836 85 E CB -0.330 29.364 29.700 -0.010 0.000 0.763 85 E HN 0.364 nan 8.360 nan 0.000 0.491 86 V N 0.620 120.525 119.914 -0.015 0.000 2.951 86 V HA 0.098 4.227 4.120 0.015 0.000 0.255 86 V C 1.640 177.722 176.094 -0.020 0.000 1.088 86 V CA 0.996 63.284 62.300 -0.021 0.000 1.109 86 V CB -0.102 31.704 31.823 -0.029 0.000 0.724 86 V HN 0.617 nan 8.190 nan 0.000 0.471 87 G N 0.028 108.820 108.800 -0.014 0.000 2.134 87 G HA2 -0.089 3.880 3.960 0.015 0.000 0.209 87 G HA3 -0.089 3.880 3.960 0.015 0.000 0.209 87 G C 0.203 175.100 174.900 -0.005 0.000 0.993 87 G CA 0.029 45.123 45.100 -0.009 0.000 0.669 87 G HN 0.965 nan 8.290 nan 0.000 0.519 88 A N -0.026 122.791 122.820 -0.004 0.000 2.407 88 A HA 0.575 4.904 4.320 0.015 0.000 0.248 88 A C 1.210 178.805 177.584 0.019 0.000 1.082 88 A CA 0.691 52.732 52.037 0.007 0.000 0.785 88 A CB 0.365 19.369 19.000 0.007 0.000 1.020 88 A HN 0.244 nan 8.150 nan 0.000 0.489 89 D N 0.611 121.029 120.400 0.031 0.000 2.137 89 D HA 0.075 4.724 4.640 0.015 0.000 0.202 89 D C 0.268 176.594 176.300 0.043 0.000 0.970 89 D CA 1.504 55.524 54.000 0.034 0.000 0.837 89 D CB 0.159 40.980 40.800 0.035 0.000 0.981 89 D HN 0.529 nan 8.370 nan 0.000 0.475 90 I N 0.416 121.023 120.570 0.062 0.000 2.802 90 I HA 0.180 4.359 4.170 0.015 0.000 0.298 90 I C -1.067 175.118 176.117 0.114 0.000 1.176 90 I CA -0.813 60.535 61.300 0.081 0.000 1.025 90 I CB 3.426 41.476 38.000 0.082 0.000 1.243 90 I HN -0.374 nan 8.210 nan 0.000 0.424 91 V N 4.920 124.908 119.914 0.123 0.000 2.378 91 V HA 0.310 4.439 4.120 0.015 0.000 0.288 91 V C -0.785 175.452 176.094 0.239 0.000 1.016 91 V CA -0.561 61.826 62.300 0.146 0.000 0.840 91 V CB 1.566 33.427 31.823 0.063 0.000 0.994 91 V HN 0.426 nan 8.190 nan 0.000 0.431 92 F N 5.381 125.402 119.950 0.118 0.000 2.390 92 F HA 0.538 5.074 4.527 0.015 0.000 0.361 92 F C -0.072 175.838 175.800 0.184 0.000 1.124 92 F CA -0.693 57.377 58.000 0.117 0.000 1.149 92 F CB 0.491 39.546 39.000 0.092 0.000 1.160 92 F HN 0.626 nan 8.300 nan 0.000 0.501 93 H N 7.612 126.507 119.070 -0.291 0.000 2.423 93 H HA 0.434 4.996 4.556 0.011 0.000 0.237 93 H C -2.753 172.344 175.328 -0.385 0.000 1.391 93 H CA -2.391 53.483 56.048 -0.290 0.000 1.453 93 H CB 0.461 30.173 29.762 -0.084 0.000 1.484 93 H HN 0.371 nan 8.280 nan 0.000 0.505 94 P HA 0.303 nan 4.420 nan 0.000 0.278 94 P C -0.419 176.666 177.300 -0.360 0.000 1.258 94 P CA -0.591 62.146 63.100 -0.604 0.000 0.811 94 P CB 1.562 32.748 31.700 -0.856 0.000 1.063 95 A N 1.528 124.225 122.820 -0.205 0.000 2.322 95 A HA 0.246 4.574 4.320 0.015 0.000 0.269 95 A C 1.600 179.192 177.584 0.012 0.000 1.094 95 A CA -0.515 51.478 52.037 -0.073 0.000 0.807 95 A CB -0.160 18.816 19.000 -0.039 0.000 1.047 95 A HN 0.347 nan 8.150 nan 0.000 0.487 96 V N 1.046 121.064 119.914 0.173 0.000 2.343 96 V HA -0.225 3.904 4.120 0.015 0.000 0.247 96 V C 2.441 178.650 176.094 0.192 0.000 1.051 96 V CA 2.478 64.971 62.300 0.322 0.000 1.036 96 V CB -0.891 31.118 31.823 0.309 0.000 0.654 96 V HN 1.090 nan 8.190 nan 0.000 0.451 97 E N -0.267 120.000 120.200 0.113 0.000 2.268 97 E HA -0.275 4.084 4.350 0.015 0.000 0.195 97 E C 1.863 178.482 176.600 0.032 0.000 0.995 97 E CA 1.219 57.670 56.400 0.085 0.000 0.836 97 E CB -0.062 29.673 29.700 0.058 0.000 0.763 97 E HN 0.628 nan 8.360 nan 0.000 0.491 98 D N -0.202 120.185 120.400 -0.021 0.000 2.123 98 D HA -0.120 4.529 4.640 0.015 0.000 0.200 98 D C 1.836 178.058 176.300 -0.130 0.000 0.976 98 D CA 0.937 54.901 54.000 -0.060 0.000 0.831 98 D CB 0.112 40.868 40.800 -0.073 0.000 0.974 98 D HN 0.158 nan 8.370 nan 0.000 0.469 99 M N -0.650 118.791 119.600 -0.264 0.000 2.200 99 M HA -0.082 4.407 4.480 0.015 0.000 0.265 99 M C 0.287 176.266 176.300 -0.535 0.000 1.066 99 M CA 1.009 55.993 55.300 -0.527 0.000 1.127 99 M CB -0.459 31.560 32.600 -0.968 0.000 1.379 99 M HN 0.055 nan 8.290 nan 0.000 0.420 100 Y N 0.312 120.620 120.300 0.013 0.000 2.748 100 Y HA 0.258 4.814 4.550 0.009 0.000 0.359 100 Y C -1.485 174.430 175.900 0.025 0.000 1.030 100 Y CA -1.798 56.323 58.100 0.035 0.000 1.169 100 Y CB 0.173 38.672 38.460 0.066 0.000 1.127 100 Y HN 0.137 nan 8.280 nan 0.000 0.644 101 P HA -0.009 nan 4.420 nan 0.000 0.234 101 P C 0.717 178.062 177.300 0.076 0.000 1.162 101 P CA 1.243 64.388 63.100 0.075 0.000 0.759 101 P CB 0.798 32.522 31.700 0.041 0.000 0.813 102 G N -1.039 107.820 108.800 0.098 0.000 2.335 102 G HA2 0.049 4.018 3.960 0.015 0.000 0.291 102 G HA3 0.049 4.018 3.960 0.015 0.000 0.291 102 G C -1.605 173.333 174.900 0.063 0.000 1.261 102 G CA -0.677 44.463 45.100 0.066 0.000 0.871 102 G HN -0.101 nan 8.290 nan 0.000 0.491 103 E N 0.576 120.798 120.200 0.037 0.000 2.366 103 E HA 0.199 4.558 4.350 0.015 0.000 0.266 103 E C 0.071 176.693 176.600 0.038 0.000 1.015 103 E CA 0.021 56.435 56.400 0.024 0.000 0.906 103 E CB 1.202 30.909 29.700 0.012 0.000 0.979 103 E HN 0.296 nan 8.360 nan 0.000 0.443 104 L N 1.771 123.016 121.223 0.038 0.000 2.455 104 L HA 0.057 4.406 4.340 0.015 0.000 0.272 104 L C 1.596 178.487 176.870 0.035 0.000 1.174 104 L CA 0.129 55.002 54.840 0.055 0.000 0.869 104 L CB 0.522 42.616 42.059 0.059 0.000 1.130 104 L HN 0.696 nan 8.230 nan 0.000 0.474 105 G N 4.597 113.418 108.800 0.034 0.000 2.887 105 G HA2 0.185 4.154 3.960 0.015 0.000 0.211 105 G HA3 0.185 4.154 3.960 0.015 0.000 0.211 105 G C 0.487 175.399 174.900 0.020 0.000 1.152 105 G CA 0.017 45.130 45.100 0.022 0.000 0.769 105 G HN 0.317 nan 8.290 nan 0.000 0.541 106 I N 1.105 121.692 120.570 0.028 0.000 2.569 106 I HA 0.433 4.612 4.170 0.015 0.000 0.296 106 I C -1.506 174.636 176.117 0.043 0.000 1.028 106 I CA -1.083 60.233 61.300 0.027 0.000 1.082 106 I CB 1.804 39.815 38.000 0.018 0.000 1.264 106 I HN -0.073 nan 8.210 nan 0.000 0.429 107 D N 3.831 124.257 120.400 0.043 0.000 2.481 107 D HA 0.615 5.264 4.640 0.015 0.000 0.244 107 D C -0.834 175.513 176.300 0.078 0.000 1.057 107 D CA -0.313 53.720 54.000 0.055 0.000 0.848 107 D CB 2.832 43.655 40.800 0.039 0.000 1.388 107 D HN 0.095 nan 8.370 nan 0.000 0.475 108 V N 2.023 121.997 119.914 0.100 0.000 2.495 108 V HA 0.503 4.632 4.120 0.015 0.000 0.298 108 V C -0.285 175.868 176.094 0.098 0.000 1.031 108 V CA -0.702 61.681 62.300 0.138 0.000 0.871 108 V CB 1.529 33.476 31.823 0.207 0.000 0.988 108 V HN 0.423 nan 8.190 nan 0.000 0.432 109 K N 2.852 123.305 120.400 0.088 0.000 2.464 109 K HA 0.706 5.035 4.320 0.015 0.000 0.253 109 K C -1.346 175.281 176.600 0.045 0.000 0.933 109 K CA -0.828 55.496 56.287 0.062 0.000 0.801 109 K CB 2.891 35.423 32.500 0.054 0.000 1.271 109 K HN 0.406 nan 8.250 nan 0.000 0.430 110 V N 2.066 122.004 119.914 0.040 0.000 2.607 110 V HA 0.229 4.357 4.120 0.015 0.000 0.289 110 V C 1.012 177.116 176.094 0.018 0.000 1.053 110 V CA -0.073 62.234 62.300 0.011 0.000 0.996 110 V CB 1.265 33.100 31.823 0.020 0.000 0.995 110 V HN 1.011 nan 8.190 nan 0.000 0.476 111 G N 4.221 113.018 108.800 -0.005 0.000 2.873 111 G HA2 0.200 4.169 3.960 0.015 0.000 0.170 111 G HA3 0.200 4.169 3.960 0.015 0.000 0.170 111 G C -1.350 173.553 174.900 0.005 0.000 1.608 111 G CA -0.133 44.970 45.100 0.004 0.000 1.084 111 G HN 0.610 nan 8.290 nan 0.000 0.563 112 P HA -0.088 nan 4.420 nan 0.000 0.217 112 P C 1.996 179.297 177.300 0.003 0.000 1.151 112 P CA 0.902 64.009 63.100 0.012 0.000 0.849 112 P CB -0.022 31.683 31.700 0.008 0.000 0.787 113 L N -1.821 119.377 121.223 -0.042 0.000 2.353 113 L HA -0.122 4.227 4.340 0.015 0.000 0.220 113 L C 1.966 178.784 176.870 -0.087 0.000 1.133 113 L CA 1.179 55.966 54.840 -0.089 0.000 0.798 113 L CB -0.705 41.250 42.059 -0.173 0.000 0.922 113 L HN -0.009 nan 8.230 nan 0.000 0.445 114 A N -1.827 120.985 122.820 -0.013 0.000 2.387 114 A HA 0.040 4.369 4.320 0.015 0.000 0.234 114 A C 1.163 178.826 177.584 0.131 0.000 1.253 114 A CA -0.024 52.077 52.037 0.106 0.000 0.894 114 A CB -0.029 19.082 19.000 0.185 0.000 0.963 114 A HN 0.175 nan 8.150 nan 0.000 0.508 115 D N 0.026 120.477 120.400 0.084 0.000 2.340 115 D HA 0.114 4.763 4.640 0.015 0.000 0.220 115 D C 0.796 177.153 176.300 0.095 0.000 1.039 115 D CA 0.956 55.008 54.000 0.087 0.000 0.866 115 D CB 0.626 41.469 40.800 0.072 0.000 0.913 115 D HN 0.421 nan 8.370 nan 0.000 0.523 116 V N -3.513 116.457 119.914 0.092 0.000 3.126 116 V HA 0.499 4.627 4.120 0.015 0.000 0.314 116 V C 1.016 177.125 176.094 0.024 0.000 1.138 116 V CA -1.113 61.230 62.300 0.071 0.000 1.034 116 V CB 2.199 34.081 31.823 0.098 0.000 1.075 116 V HN 0.004 nan 8.190 nan 0.000 0.442 117 L N -1.555 119.634 121.223 -0.056 0.000 5.704 117 L HA -0.279 4.069 4.340 0.015 0.000 0.053 117 L C 2.241 179.148 176.870 0.062 0.000 2.571 117 L CA 1.739 56.543 54.840 -0.059 0.000 1.641 117 L CB -1.361 40.613 42.059 -0.142 0.000 2.792 117 L HN 0.863 nan 8.230 nan 0.000 0.961 118 E N 0.503 120.793 120.200 0.149 0.000 2.160 118 E HA -0.142 4.217 4.350 0.015 0.000 0.195 118 E C 1.882 178.591 176.600 0.181 0.000 0.991 118 E CA 1.510 58.008 56.400 0.163 0.000 0.810 118 E CB -0.383 29.477 29.700 0.266 0.000 0.742 118 E HN 0.764 nan 8.360 nan 0.000 0.466 119 G N 0.873 109.910 108.800 0.396 0.000 2.421 119 G HA2 -0.113 3.856 3.960 0.015 0.000 0.217 119 G HA3 -0.113 3.856 3.960 0.015 0.000 0.217 119 G C 1.664 176.657 174.900 0.156 0.000 1.143 119 G CA 0.838 46.151 45.100 0.355 0.000 0.784 119 G HN 0.378 nan 8.290 nan 0.000 0.541 120 A N 0.434 123.322 122.820 0.114 0.000 1.975 120 A HA 0.218 4.547 4.320 0.015 0.000 0.215 120 A C 2.222 179.831 177.584 0.042 0.000 1.170 120 A CA 1.243 53.323 52.037 0.072 0.000 0.656 120 A CB -0.071 18.969 19.000 0.068 0.000 0.821 120 A HN 0.314 nan 8.150 nan 0.000 0.449 121 K N -0.671 119.747 120.400 0.029 0.000 2.305 121 K HA 0.074 4.403 4.320 0.015 0.000 0.199 121 K C 0.093 176.676 176.600 -0.028 0.000 1.047 121 K CA 0.527 56.814 56.287 0.000 0.000 0.976 121 K CB 0.185 32.681 32.500 -0.008 0.000 0.765 121 K HN 0.256 nan 8.250 nan 0.000 0.474 122 R N 1.355 121.827 120.500 -0.048 0.000 2.651 122 R HA 0.227 4.575 4.340 0.015 0.000 0.282 122 R C -2.807 173.476 176.300 -0.029 0.000 1.565 122 R CA -1.753 54.295 56.100 -0.086 0.000 1.661 122 R CB 1.061 31.215 30.300 -0.244 0.000 1.189 122 R HN -0.085 nan 8.270 nan 0.000 0.621 123 P HA -0.072 nan 4.420 nan 0.000 0.260 123 P C 0.915 178.231 177.300 0.025 0.000 1.172 123 P CA 1.280 64.397 63.100 0.027 0.000 0.760 123 P CB 0.730 32.444 31.700 0.023 0.000 0.773 124 G N 2.557 111.381 108.800 0.040 0.000 2.234 124 G HA2 -0.387 3.581 3.960 0.015 0.000 0.260 124 G HA3 -0.387 3.581 3.960 0.015 0.000 0.260 124 G C 1.141 176.040 174.900 -0.002 0.000 0.987 124 G CA 0.823 45.939 45.100 0.028 0.000 0.625 124 G HN 0.659 nan 8.290 nan 0.000 0.532 125 H N -0.043 118.938 119.070 -0.149 0.000 2.289 125 H HA -0.004 4.582 4.556 0.050 0.000 0.296 125 H C 2.266 177.438 175.328 -0.260 0.000 1.091 125 H CA 2.464 58.343 56.048 -0.282 0.000 1.274 125 H CB -0.494 28.963 29.762 -0.508 0.000 1.364 125 H HN 0.509 nan 8.280 nan 0.000 0.490 126 F N 0.298 120.160 119.950 -0.148 0.000 2.365 126 F HA -0.099 4.451 4.527 0.039 0.000 0.300 126 F C 1.999 177.716 175.800 -0.138 0.000 1.090 126 F CA 0.605 58.488 58.000 -0.195 0.000 1.408 126 F CB 0.096 39.063 39.000 -0.055 0.000 1.060 126 F HN 0.249 nan 8.300 nan 0.000 0.534 127 D N -0.023 120.412 120.400 0.059 0.000 2.144 127 D HA -0.110 4.539 4.640 0.015 0.000 0.200 127 D C 2.467 178.775 176.300 0.014 0.000 0.978 127 D CA 1.341 55.367 54.000 0.044 0.000 0.833 127 D CB -0.804 40.019 40.800 0.039 0.000 0.961 127 D HN 0.317 nan 8.370 nan 0.000 0.470 128 G N 0.572 109.344 108.800 -0.047 0.000 2.421 128 G HA2 -0.131 3.837 3.960 0.015 0.000 0.217 128 G HA3 -0.131 3.837 3.960 0.015 0.000 0.217 128 G C 1.843 176.735 174.900 -0.013 0.000 1.143 128 G CA 0.384 45.464 45.100 -0.032 0.000 0.784 128 G HN 0.202 nan 8.290 nan 0.000 0.541 129 V N 1.280 121.132 119.914 -0.103 0.000 2.270 129 V HA -0.186 3.943 4.120 0.015 0.000 0.245 129 V C 3.200 179.313 176.094 0.032 0.000 1.043 129 V CA 1.883 64.163 62.300 -0.034 0.000 1.014 129 V CB -0.480 31.329 31.823 -0.024 0.000 0.645 129 V HN 0.379 nan 8.190 nan 0.000 0.447 130 V N -2.178 117.749 119.914 0.022 0.000 2.490 130 V HA -0.215 3.914 4.120 0.015 0.000 0.250 130 V C 2.185 178.312 176.094 0.055 0.000 1.061 130 V CA 2.435 64.730 62.300 -0.007 0.000 1.064 130 V CB -1.520 30.276 31.823 -0.044 0.000 0.670 130 V HN 0.543 nan 8.190 nan 0.000 0.461 131 T N 0.288 114.902 114.554 0.100 0.000 2.674 131 T HA -0.151 4.208 4.350 0.015 0.000 0.265 131 T C 1.960 176.773 174.700 0.188 0.000 1.039 131 T CA 2.005 64.204 62.100 0.165 0.000 1.150 131 T CB -0.298 68.675 68.868 0.176 0.000 0.864 131 T HN 0.359 nan 8.240 nan 0.000 0.427 132 V N 1.097 121.134 119.914 0.206 0.000 2.548 132 V HA -0.068 4.061 4.120 0.015 0.000 0.249 132 V C 2.415 178.575 176.094 0.111 0.000 1.055 132 V CA 1.162 63.592 62.300 0.218 0.000 1.065 132 V CB -0.280 31.751 31.823 0.347 0.000 0.681 132 V HN 0.323 nan 8.190 nan 0.000 0.462 133 V N 0.897 120.826 119.914 0.026 0.000 2.427 133 V HA -0.207 3.922 4.120 0.015 0.000 0.248 133 V C 2.355 178.210 176.094 -0.399 0.000 1.051 133 V CA 2.320 64.508 62.300 -0.185 0.000 1.048 133 V CB -1.037 30.633 31.823 -0.255 0.000 0.666 133 V HN 0.730 nan 8.190 nan 0.000 0.456 134 N N 0.678 119.292 118.700 -0.142 0.000 2.084 134 N HA -0.201 4.547 4.740 0.015 0.000 0.190 134 N C 1.770 177.350 175.510 0.116 0.000 1.030 134 N CA 1.764 54.856 53.050 0.072 0.000 0.849 134 N CB -0.187 38.502 38.487 0.337 0.000 1.012 134 N HN 0.443 nan 8.380 nan 0.000 0.423 135 K N -0.071 120.383 120.400 0.090 0.000 2.026 135 K HA -0.061 4.268 4.320 0.015 0.000 0.208 135 K C 2.063 178.691 176.600 0.047 0.000 1.048 135 K CA 1.268 57.593 56.287 0.064 0.000 0.929 135 K CB -0.279 32.228 32.500 0.013 0.000 0.713 135 K HN 0.210 nan 8.250 nan 0.000 0.439 136 L N 0.012 121.273 121.223 0.063 0.000 2.131 136 L HA -0.153 4.196 4.340 0.015 0.000 0.210 136 L C 2.273 179.203 176.870 0.099 0.000 1.092 136 L CA 1.282 56.181 54.840 0.098 0.000 0.759 136 L CB -0.393 41.861 42.059 0.326 0.000 0.903 136 L HN 0.210 nan 8.230 nan 0.000 0.435 137 F N -0.046 119.885 119.950 -0.031 0.000 2.186 137 F HA -0.177 4.361 4.527 0.018 0.000 0.299 137 F C 2.246 177.978 175.800 -0.114 0.000 1.090 137 F CA 0.312 58.232 58.000 -0.132 0.000 1.307 137 F CB -0.121 38.669 39.000 -0.350 0.000 1.019 137 F HN 0.246 nan 8.300 nan 0.000 0.489 138 N N 0.602 119.401 118.700 0.166 0.000 2.409 138 N HA -0.029 4.720 4.740 0.015 0.000 0.179 138 N C 1.700 177.193 175.510 -0.029 0.000 1.032 138 N CA 0.797 53.904 53.050 0.096 0.000 0.898 138 N CB -0.035 38.525 38.487 0.122 0.000 0.971 138 N HN 0.330 nan 8.380 nan 0.000 0.441 139 I N -0.201 120.313 120.570 -0.094 0.000 2.400 139 I HA -0.096 4.082 4.170 0.015 0.000 0.248 139 I C 1.652 177.581 176.117 -0.314 0.000 1.109 139 I CA 0.681 61.853 61.300 -0.212 0.000 1.425 139 I CB 0.150 37.986 38.000 -0.275 0.000 1.094 139 I HN -0.134 nan 8.210 nan 0.000 0.425 140 V N -0.192 119.490 119.914 -0.387 0.000 3.174 140 V HA 0.025 4.154 4.120 0.015 0.000 0.254 140 V C 1.163 177.079 176.094 -0.297 0.000 1.120 140 V CA 0.247 62.266 62.300 -0.469 0.000 1.114 140 V CB -0.432 30.837 31.823 -0.923 0.000 0.756 140 V HN 0.472 nan 8.190 nan 0.000 0.467 141 M N 0.174 119.649 119.600 -0.207 0.000 2.175 141 M HA -0.135 4.353 4.480 0.015 0.000 0.192 141 M C -2.148 174.062 176.300 -0.151 0.000 0.473 141 M CA 0.139 55.356 55.300 -0.139 0.000 0.414 141 M CB -1.730 30.806 32.600 -0.106 0.000 1.069 141 M HN 0.243 nan 8.290 nan 0.000 0.933 142 P HA 0.108 nan 4.420 nan 0.000 0.276 142 P C -0.220 176.976 177.300 -0.175 0.000 1.252 142 P CA -0.030 63.002 63.100 -0.113 0.000 0.802 142 P CB 0.882 32.579 31.700 -0.005 0.000 1.035 143 D N -0.459 119.847 120.400 -0.157 0.000 2.277 143 D HA 0.024 4.673 4.640 0.015 0.000 0.209 143 D C -0.062 175.858 176.300 -0.633 0.000 0.970 143 D CA 1.447 55.218 54.000 -0.382 0.000 0.874 143 D CB 0.182 40.764 40.800 -0.364 0.000 0.982 143 D HN 0.431 nan 8.370 nan 0.000 0.504 144 Y N -0.023 120.231 120.300 -0.077 0.000 2.406 144 Y HA 0.537 5.095 4.550 0.013 0.000 0.340 144 Y C -0.319 175.482 175.900 -0.165 0.000 0.975 144 Y CA -1.105 56.888 58.100 -0.178 0.000 1.056 144 Y CB 2.214 40.548 38.460 -0.210 0.000 1.210 144 Y HN -0.224 nan 8.280 nan 0.000 0.448 145 A N 2.988 125.754 122.820 -0.090 0.000 2.343 145 A HA 0.782 5.111 4.320 0.015 0.000 0.316 145 A C -1.918 175.653 177.584 -0.023 0.000 1.104 145 A CA -0.695 51.391 52.037 0.082 0.000 0.768 145 A CB 0.451 19.620 19.000 0.282 0.000 1.213 145 A HN 0.720 nan 8.150 nan 0.000 0.456 146 Y N 0.998 121.331 120.300 0.054 0.000 2.342 146 Y HA 0.678 5.235 4.550 0.011 0.000 0.334 146 Y C -0.537 175.263 175.900 -0.168 0.000 1.067 146 Y CA -0.219 57.910 58.100 0.049 0.000 1.128 146 Y CB 1.473 39.920 38.460 -0.021 0.000 1.200 146 Y HN 0.580 nan 8.280 nan 0.000 0.464 147 F N 0.206 120.254 119.950 0.162 0.000 2.613 147 F HA 0.691 5.219 4.527 0.002 0.000 0.314 147 F C 0.427 176.295 175.800 0.112 0.000 1.075 147 F CA -1.402 56.671 58.000 0.122 0.000 0.945 147 F CB 2.006 41.066 39.000 0.101 0.000 1.310 147 F HN 0.524 nan 8.300 nan 0.000 0.467 148 G N 0.844 109.804 108.800 0.267 0.000 2.367 148 G HA2 0.373 4.341 3.960 0.015 0.000 0.314 148 G HA3 0.373 4.341 3.960 0.015 0.000 0.314 148 G C 0.095 175.084 174.900 0.147 0.000 1.130 148 G CA -0.642 44.560 45.100 0.172 0.000 0.864 148 G HN 0.716 nan 8.290 nan 0.000 0.486 149 K N 0.596 121.049 120.400 0.087 0.000 2.515 149 K HA -0.081 4.247 4.320 0.015 0.000 0.196 149 K C 2.167 178.784 176.600 0.027 0.000 1.038 149 K CA 0.681 56.984 56.287 0.027 0.000 0.967 149 K CB 0.203 32.686 32.500 -0.028 0.000 0.780 149 K HN 0.451 nan 8.250 nan 0.000 0.483 150 K N 1.804 122.241 120.400 0.061 0.000 2.103 150 K HA -0.144 4.185 4.320 0.015 0.000 0.207 150 K C 0.076 176.735 176.600 0.098 0.000 1.048 150 K CA 1.531 57.857 56.287 0.065 0.000 0.930 150 K CB 0.162 32.702 32.500 0.066 0.000 0.716 150 K HN 0.008 nan 8.250 nan 0.000 0.444 151 D N 0.286 120.764 120.400 0.131 0.000 2.590 151 D HA 0.176 4.825 4.640 0.015 0.000 0.280 151 D C 0.266 176.648 176.300 0.137 0.000 1.197 151 D CA 0.294 54.398 54.000 0.172 0.000 0.967 151 D CB 1.169 42.105 40.800 0.227 0.000 0.987 151 D HN 0.304 nan 8.370 nan 0.000 0.508 152 A N 1.613 124.483 122.820 0.083 0.000 1.883 152 A HA -0.279 4.049 4.320 0.015 0.000 0.217 152 A C 2.070 179.666 177.584 0.020 0.000 1.186 152 A CA 1.486 53.503 52.037 -0.033 0.000 0.624 152 A CB -0.311 18.524 19.000 -0.274 0.000 0.822 152 A HN 0.422 nan 8.150 nan 0.000 0.444 153 Q N -0.829 118.985 119.800 0.022 0.000 2.084 153 Q HA -0.270 4.079 4.340 0.015 0.000 0.202 153 Q C 2.308 178.148 176.000 -0.268 0.000 0.978 153 Q CA 1.895 57.625 55.803 -0.121 0.000 0.844 153 Q CB -0.212 28.508 28.738 -0.031 0.000 0.898 153 Q HN 0.817 nan 8.270 nan 0.000 0.426 154 Q N -0.088 119.679 119.800 -0.056 0.000 2.061 154 Q HA -0.233 4.116 4.340 0.015 0.000 0.204 154 Q C 2.126 178.052 176.000 -0.124 0.000 0.984 154 Q CA 1.676 57.473 55.803 -0.011 0.000 0.846 154 Q CB -0.247 28.658 28.738 0.278 0.000 0.902 154 Q HN 0.457 nan 8.270 nan 0.000 0.421 155 L N 0.770 121.958 121.223 -0.058 0.000 2.012 155 L HA -0.161 4.188 4.340 0.015 0.000 0.210 155 L C 2.284 179.042 176.870 -0.188 0.000 1.073 155 L CA 2.468 57.239 54.840 -0.115 0.000 0.748 155 L CB -1.091 40.987 42.059 0.032 0.000 0.891 155 L HN 0.302 nan 8.230 nan 0.000 0.431 156 A N -0.463 122.240 122.820 -0.195 0.000 1.908 156 A HA -0.197 4.132 4.320 0.015 0.000 0.218 156 A C 2.301 179.705 177.584 -0.301 0.000 1.181 156 A CA 2.182 54.029 52.037 -0.318 0.000 0.627 156 A CB -0.893 17.819 19.000 -0.480 0.000 0.818 156 A HN 0.548 nan 8.150 nan 0.000 0.445 157 I N -0.659 119.714 120.570 -0.329 0.000 2.252 157 I HA -0.185 3.994 4.170 0.015 0.000 0.245 157 I C 2.311 178.264 176.117 -0.273 0.000 1.102 157 I CA 0.941 62.048 61.300 -0.321 0.000 1.385 157 I CB -0.235 37.509 38.000 -0.428 0.000 1.064 157 I HN 0.149 nan 8.210 nan 0.000 0.414 158 V N 0.608 120.345 119.914 -0.295 0.000 2.407 158 V HA -0.236 3.893 4.120 0.015 0.000 0.248 158 V C 2.466 178.423 176.094 -0.229 0.000 1.055 158 V CA 1.671 63.782 62.300 -0.316 0.000 1.049 158 V CB -0.603 30.871 31.823 -0.582 0.000 0.662 158 V HN 0.404 nan 8.190 nan 0.000 0.455 159 E N -0.203 119.861 120.200 -0.227 0.000 2.077 159 E HA -0.282 4.077 4.350 0.015 0.000 0.193 159 E C 2.234 178.754 176.600 -0.134 0.000 0.989 159 E CA 1.496 57.804 56.400 -0.153 0.000 0.800 159 E CB -0.148 29.459 29.700 -0.156 0.000 0.746 159 E HN 0.581 nan 8.360 nan 0.000 0.452 160 Q N 0.516 120.211 119.800 -0.174 0.000 2.079 160 Q HA -0.098 4.251 4.340 0.015 0.000 0.200 160 Q C 1.989 177.878 176.000 -0.185 0.000 0.974 160 Q CA 1.205 56.910 55.803 -0.164 0.000 0.840 160 Q CB -0.261 28.368 28.738 -0.183 0.000 0.898 160 Q HN 0.165 nan 8.270 nan 0.000 0.430 161 M N -0.676 118.780 119.600 -0.241 0.000 2.117 161 M HA -0.124 4.365 4.480 0.015 0.000 0.262 161 M C 1.749 177.938 176.300 -0.186 0.000 1.065 161 M CA 1.237 56.303 55.300 -0.390 0.000 1.114 161 M CB -0.284 32.075 32.600 -0.401 0.000 1.361 161 M HN 0.198 nan 8.290 nan 0.000 0.408 162 V N 1.062 120.985 119.914 0.015 0.000 2.407 162 V HA -0.291 3.837 4.120 0.015 0.000 0.248 162 V C 2.551 178.709 176.094 0.106 0.000 1.055 162 V CA 2.042 64.458 62.300 0.192 0.000 1.049 162 V CB -0.866 31.046 31.823 0.147 0.000 0.662 162 V HN 0.520 nan 8.190 nan 0.000 0.455 163 K N -0.020 120.387 120.400 0.013 0.000 1.984 163 K HA -0.211 4.118 4.320 0.015 0.000 0.209 163 K C 1.878 178.493 176.600 0.025 0.000 1.046 163 K CA 1.993 58.283 56.287 0.006 0.000 0.934 163 K CB -0.365 32.117 32.500 -0.030 0.000 0.717 163 K HN 0.379 nan 8.250 nan 0.000 0.438 164 D N 0.180 120.575 120.400 -0.009 0.000 2.149 164 D HA -0.153 4.496 4.640 0.015 0.000 0.198 164 D C 1.594 178.058 176.300 0.273 0.000 0.990 164 D CA 1.169 55.205 54.000 0.061 0.000 0.839 164 D CB -0.175 40.610 40.800 -0.025 0.000 0.948 164 D HN 0.340 nan 8.370 nan 0.000 0.460 165 F N -0.081 119.851 119.950 -0.030 0.000 2.765 165 F HA 0.085 4.622 4.527 0.016 0.000 0.302 165 F C 0.483 176.173 175.800 -0.182 0.000 1.111 165 F CA -0.499 57.428 58.000 -0.123 0.000 1.359 165 F CB 0.229 39.114 39.000 -0.192 0.000 1.097 165 F HN -0.179 nan 8.300 nan 0.000 0.577 166 N N 1.094 119.851 118.700 0.095 0.000 2.740 166 N HA -0.210 4.538 4.740 0.015 0.000 0.248 166 N C -0.519 175.008 175.510 0.028 0.000 1.062 166 N CA 0.427 53.499 53.050 0.037 0.000 0.704 166 N CB -1.799 36.690 38.487 0.003 0.000 0.968 166 N HN 0.373 nan 8.380 nan 0.000 0.547 167 H N 0.502 119.644 119.070 0.121 0.000 2.803 167 H HA 0.234 4.800 4.556 0.016 0.000 0.330 167 H C 0.854 176.179 175.328 -0.004 0.000 1.057 167 H CA 0.393 56.497 56.048 0.093 0.000 1.458 167 H CB 0.775 30.644 29.762 0.178 0.000 1.470 167 H HN 0.291 nan 8.280 nan 0.000 0.560 168 A N 5.291 128.165 122.820 0.090 0.000 3.077 168 A HA 0.350 4.678 4.320 0.015 0.000 0.255 168 A C -0.139 177.380 177.584 -0.108 0.000 1.728 168 A CA -0.341 51.684 52.037 -0.021 0.000 1.383 168 A CB -0.632 18.346 19.000 -0.038 0.000 1.097 168 A HN 0.315 nan 8.150 nan 0.000 0.634 169 V N 0.643 120.479 119.914 -0.130 0.000 2.577 169 V HA 0.289 4.418 4.120 0.015 0.000 0.303 169 V C -0.162 175.803 176.094 -0.215 0.000 1.042 169 V CA -0.739 61.396 62.300 -0.274 0.000 0.872 169 V CB 1.908 33.420 31.823 -0.518 0.000 0.998 169 V HN 0.754 nan 8.190 nan 0.000 0.423 170 E N 4.494 124.538 120.200 -0.259 0.000 2.167 170 E HA 0.404 4.762 4.350 0.015 0.000 0.284 170 E C -0.949 175.611 176.600 -0.067 0.000 1.016 170 E CA -0.688 55.634 56.400 -0.131 0.000 0.817 170 E CB 0.957 30.599 29.700 -0.097 0.000 1.080 170 E HN 0.479 nan 8.360 nan 0.000 0.397 171 I N 5.647 126.199 120.570 -0.030 0.000 2.371 171 I HA 0.190 4.369 4.170 0.015 0.000 0.290 171 I C 0.050 176.173 176.117 0.011 0.000 1.028 171 I CA -0.513 60.794 61.300 0.012 0.000 1.345 171 I CB 0.655 38.650 38.000 -0.007 0.000 1.407 171 I HN 0.524 nan 8.210 nan 0.000 0.501 172 I N 5.473 126.031 120.570 -0.019 0.000 2.382 172 I HA 0.359 4.537 4.170 0.015 0.000 0.286 172 I C 0.644 176.835 176.117 0.123 0.000 1.002 172 I CA -0.350 60.940 61.300 -0.017 0.000 1.135 172 I CB 1.398 39.267 38.000 -0.217 0.000 1.288 172 I HN 0.547 nan 8.210 nan 0.000 0.448 173 G N 6.722 115.596 108.800 0.123 0.000 2.322 173 G HA2 0.613 4.582 3.960 0.015 0.000 0.309 173 G HA3 0.613 4.582 3.960 0.015 0.000 0.309 173 G C -0.644 174.334 174.900 0.131 0.000 1.121 173 G CA -0.214 44.977 45.100 0.150 0.000 0.886 173 G HN 0.336 nan 8.290 nan 0.000 0.447 174 I N 1.765 122.423 120.570 0.146 0.000 2.498 174 I HA 0.238 4.416 4.170 0.015 0.000 0.301 174 I C 0.281 176.438 176.117 0.066 0.000 0.984 174 I CA -0.798 60.566 61.300 0.105 0.000 1.204 174 I CB 1.612 39.678 38.000 0.111 0.000 1.362 174 I HN 0.374 nan 8.210 nan 0.000 0.471 175 D N 4.712 125.136 120.400 0.040 0.000 2.368 175 D HA 0.189 4.838 4.640 0.015 0.000 0.240 175 D C 0.252 176.562 176.300 0.015 0.000 1.169 175 D CA 0.087 54.097 54.000 0.017 0.000 0.906 175 D CB 0.775 41.578 40.800 0.006 0.000 1.187 175 D HN 0.260 nan 8.370 nan 0.000 0.435 176 I N 1.407 121.979 120.570 0.003 0.000 2.662 176 I HA -0.083 4.096 4.170 0.015 0.000 0.285 176 I C 0.280 176.389 176.117 -0.013 0.000 1.161 176 I CA -0.063 61.235 61.300 -0.002 0.000 1.415 176 I CB 0.353 38.346 38.000 -0.011 0.000 1.385 176 I HN -0.111 nan 8.210 nan 0.000 0.552 177 V N 7.984 127.888 119.914 -0.016 0.000 2.546 177 V HA 0.372 4.501 4.120 0.015 0.000 0.284 177 V C 0.357 176.417 176.094 -0.057 0.000 1.050 177 V CA -0.423 61.861 62.300 -0.026 0.000 0.981 177 V CB 1.166 32.983 31.823 -0.010 0.000 0.990 177 V HN 0.709 nan 8.190 nan 0.000 0.474 178 R N 2.532 122.999 120.500 -0.055 0.000 2.807 178 R HA 0.518 4.867 4.340 0.015 0.000 0.276 178 R C -0.618 175.640 176.300 -0.070 0.000 0.979 178 R CA -0.983 55.074 56.100 -0.071 0.000 0.928 178 R CB 1.823 32.090 30.300 -0.054 0.000 1.191 178 R HN 0.598 nan 8.270 nan 0.000 0.471 179 E N 0.640 120.788 120.200 -0.085 0.000 2.416 179 E HA 0.017 4.376 4.350 0.015 0.000 0.254 179 E C 0.962 177.529 176.600 -0.054 0.000 1.241 179 E CA 0.236 56.591 56.400 -0.075 0.000 0.969 179 E CB 0.511 30.158 29.700 -0.088 0.000 0.999 179 E HN 0.758 nan 8.360 nan 0.000 0.481 180 A N 1.336 124.129 122.820 -0.045 0.000 1.978 180 A HA -0.217 4.112 4.320 0.015 0.000 0.220 180 A C 1.268 178.832 177.584 -0.032 0.000 1.170 180 A CA 2.154 54.170 52.037 -0.034 0.000 0.636 180 A CB -0.489 18.493 19.000 -0.029 0.000 0.810 180 A HN 0.577 nan 8.150 nan 0.000 0.448 181 D N -2.829 117.547 120.400 -0.040 0.000 2.340 181 D HA 0.322 4.971 4.640 0.015 0.000 0.220 181 D C 1.148 177.424 176.300 -0.039 0.000 1.039 181 D CA 1.006 54.983 54.000 -0.038 0.000 0.866 181 D CB -0.276 40.496 40.800 -0.046 0.000 0.913 181 D HN 0.727 nan 8.370 nan 0.000 0.523 182 G N -0.051 108.724 108.800 -0.042 0.000 2.259 182 G HA2 -0.258 3.711 3.960 0.015 0.000 0.217 182 G HA3 -0.258 3.711 3.960 0.015 0.000 0.217 182 G C 0.047 174.917 174.900 -0.050 0.000 1.001 182 G CA -0.108 44.969 45.100 -0.040 0.000 0.627 182 G HN 0.442 nan 8.290 nan 0.000 0.501 183 L N 2.492 123.677 121.223 -0.064 0.000 2.601 183 L HA 0.560 4.909 4.340 0.015 0.000 0.277 183 L C 1.079 177.890 176.870 -0.098 0.000 1.219 183 L CA 0.468 55.259 54.840 -0.080 0.000 0.915 183 L CB 0.168 42.165 42.059 -0.104 0.000 1.160 183 L HN 1.109 nan 8.230 nan 0.000 0.494 184 A N 6.369 129.134 122.820 -0.092 0.000 2.491 184 A HA 0.171 4.499 4.320 0.015 0.000 0.261 184 A C 0.424 177.894 177.584 -0.190 0.000 1.101 184 A CA -0.357 51.615 52.037 -0.109 0.000 0.772 184 A CB -0.351 18.607 19.000 -0.069 0.000 1.043 184 A HN 0.755 nan 8.150 nan 0.000 0.501 185 K N 1.455 121.697 120.400 -0.263 0.000 2.489 185 K HA 0.273 4.602 4.320 0.015 0.000 0.278 185 K C 0.051 176.237 176.600 -0.690 0.000 1.000 185 K CA 0.563 56.539 56.287 -0.520 0.000 1.012 185 K CB 0.426 32.561 32.500 -0.609 0.000 0.903 185 K HN 0.667 nan 8.250 nan 0.000 0.485 186 S N 0.882 116.158 115.700 -0.707 0.000 2.560 186 S HA 0.102 4.581 4.470 0.015 0.000 0.283 186 S C 0.458 174.935 174.600 -0.206 0.000 1.141 186 S CA -0.736 57.258 58.200 -0.345 0.000 0.902 186 S CB 1.393 64.490 63.200 -0.171 0.000 1.104 186 S HN 0.526 nan 8.310 nan 0.000 0.454 187 S N 3.089 118.818 115.700 0.048 0.000 2.419 187 S HA -0.077 4.402 4.470 0.015 0.000 0.235 187 S C 1.669 176.021 174.600 -0.413 0.000 1.019 187 S CA 0.976 59.130 58.200 -0.077 0.000 0.982 187 S CB -0.223 62.964 63.200 -0.022 0.000 0.789 187 S HN 0.697 nan 8.310 nan 0.000 0.490 188 R N 1.310 121.541 120.500 -0.449 0.000 2.316 188 R HA 0.137 4.485 4.340 0.015 0.000 0.202 188 R C 1.138 177.103 176.300 -0.558 0.000 1.029 188 R CA 0.279 55.933 56.100 -0.742 0.000 1.018 188 R CB -0.224 29.836 30.300 -0.400 0.000 0.888 188 R HN 0.311 nan 8.270 nan 0.000 0.471 189 N N 0.492 118.973 118.700 -0.365 0.000 2.453 189 N HA -0.115 4.633 4.740 0.015 0.000 0.183 189 N C 1.585 176.955 175.510 -0.233 0.000 1.041 189 N CA 0.564 53.447 53.050 -0.279 0.000 0.900 189 N CB 0.004 38.346 38.487 -0.242 0.000 0.961 189 N HN 0.050 nan 8.380 nan 0.000 0.443 190 V N 0.304 120.052 119.914 -0.275 0.000 2.913 190 V HA -0.150 3.979 4.120 0.015 0.000 0.260 190 V C 1.214 177.301 176.094 -0.011 0.000 1.098 190 V CA 1.197 63.403 62.300 -0.156 0.000 1.121 190 V CB -0.609 31.114 31.823 -0.167 0.000 0.714 190 V HN 0.351 nan 8.190 nan 0.000 0.487 191 Y N -0.433 119.799 120.300 -0.113 0.000 2.561 191 Y HA 0.162 4.706 4.550 -0.010 0.000 0.291 191 Y C 1.099 176.948 175.900 -0.085 0.000 1.141 191 Y CA -0.592 57.457 58.100 -0.085 0.000 1.303 191 Y CB 0.171 38.589 38.460 -0.071 0.000 1.015 191 Y HN 0.195 nan 8.280 nan 0.000 0.547 192 L N 1.718 122.948 121.223 0.012 0.000 2.367 192 L HA 0.086 4.435 4.340 0.015 0.000 0.275 192 L C 0.892 177.748 176.870 -0.024 0.000 1.129 192 L CA -0.405 54.397 54.840 -0.064 0.000 0.839 192 L CB 0.615 42.559 42.059 -0.192 0.000 1.133 192 L HN 0.101 nan 8.230 nan 0.000 0.453 193 T N -1.585 112.972 114.554 0.005 0.000 2.860 193 T HA 0.077 4.436 4.350 0.015 0.000 0.299 193 T C 1.154 175.854 174.700 0.000 0.000 1.045 193 T CA -0.600 61.508 62.100 0.014 0.000 1.071 193 T CB 0.864 69.753 68.868 0.035 0.000 0.985 193 T HN 0.771 nan 8.240 nan 0.000 0.537 194 E N 0.434 120.634 120.200 -0.000 0.000 2.219 194 E HA -0.328 4.031 4.350 0.015 0.000 0.198 194 E C 1.904 178.506 176.600 0.003 0.000 0.998 194 E CA 1.279 57.676 56.400 -0.006 0.000 0.818 194 E CB -0.201 29.497 29.700 -0.004 0.000 0.741 194 E HN 0.848 nan 8.360 nan 0.000 0.477 195 Q N 1.116 120.929 119.800 0.022 0.000 2.061 195 Q HA -0.133 4.216 4.340 0.015 0.000 0.195 195 Q C 1.937 177.977 176.000 0.066 0.000 0.967 195 Q CA 1.078 56.906 55.803 0.040 0.000 0.829 195 Q CB 0.144 28.912 28.738 0.049 0.000 0.900 195 Q HN 0.348 nan 8.270 nan 0.000 0.450 196 E N 0.299 120.552 120.200 0.088 0.000 2.118 196 E HA -0.246 4.112 4.350 0.015 0.000 0.195 196 E C 2.034 178.640 176.600 0.009 0.000 0.992 196 E CA 1.023 57.513 56.400 0.150 0.000 0.804 196 E CB -0.122 29.666 29.700 0.148 0.000 0.741 196 E HN 0.109 nan 8.360 nan 0.000 0.458 197 R N 1.108 121.576 120.500 -0.054 0.000 2.127 197 R HA -0.176 4.173 4.340 0.015 0.000 0.238 197 R C 2.121 178.383 176.300 -0.064 0.000 1.134 197 R CA 1.489 57.532 56.100 -0.095 0.000 0.975 197 R CB -0.186 30.068 30.300 -0.078 0.000 0.865 197 R HN 0.086 nan 8.270 nan 0.000 0.447 198 Q N 0.378 120.165 119.800 -0.022 0.000 2.062 198 Q HA -0.041 4.308 4.340 0.015 0.000 0.196 198 Q C 1.829 177.806 176.000 -0.040 0.000 0.967 198 Q CA 1.692 57.474 55.803 -0.034 0.000 0.832 198 Q CB 0.009 28.744 28.738 -0.006 0.000 0.899 198 Q HN 0.530 nan 8.270 nan 0.000 0.442 199 E N 0.367 120.618 120.200 0.084 0.000 2.077 199 E HA -0.152 4.207 4.350 0.015 0.000 0.193 199 E C 1.803 178.544 176.600 0.235 0.000 0.989 199 E CA 0.992 57.517 56.400 0.208 0.000 0.800 199 E CB -0.119 29.763 29.700 0.305 0.000 0.746 199 E HN 0.315 nan 8.360 nan 0.000 0.452 200 A N 1.053 124.013 122.820 0.233 0.000 2.076 200 A HA -0.149 4.180 4.320 0.015 0.000 0.220 200 A C 2.392 180.017 177.584 0.069 0.000 1.160 200 A CA 1.006 53.158 52.037 0.192 0.000 0.653 200 A CB -0.530 18.356 19.000 -0.190 0.000 0.801 200 A HN 0.125 nan 8.150 nan 0.000 0.455 201 V N -0.649 119.234 119.914 -0.052 0.000 2.759 201 V HA -0.251 3.878 4.120 0.015 0.000 0.256 201 V C 1.933 178.001 176.094 -0.043 0.000 1.080 201 V CA 2.040 64.281 62.300 -0.098 0.000 1.101 201 V CB -1.267 30.450 31.823 -0.177 0.000 0.698 201 V HN 0.767 nan 8.190 nan 0.000 0.477 202 H N -1.193 117.968 119.070 0.152 0.000 2.546 202 H HA -0.003 4.561 4.556 0.014 0.000 0.277 202 H C 1.960 177.394 175.328 0.178 0.000 1.004 202 H CA 0.313 56.488 56.048 0.211 0.000 1.231 202 H CB 0.177 30.072 29.762 0.222 0.000 1.382 202 H HN 0.275 nan 8.280 nan 0.000 0.580 203 L N 0.330 121.685 121.223 0.219 0.000 2.005 203 L HA -0.195 4.154 4.340 0.015 0.000 0.207 203 L C 2.644 179.555 176.870 0.069 0.000 1.072 203 L CA 1.858 56.782 54.840 0.142 0.000 0.744 203 L CB -0.695 41.437 42.059 0.122 0.000 0.895 203 L HN 0.329 nan 8.230 nan 0.000 0.433 204 S N -1.052 114.676 115.700 0.046 0.000 2.382 204 S HA -0.179 4.300 4.470 0.015 0.000 0.228 204 S C 1.973 176.559 174.600 -0.023 0.000 1.027 204 S CA 0.746 58.947 58.200 0.001 0.000 0.991 204 S CB -0.407 62.788 63.200 -0.010 0.000 0.823 204 S HN 0.314 nan 8.310 nan 0.000 0.469 205 K N 2.140 122.546 120.400 0.011 0.000 2.026 205 K HA -0.063 4.266 4.320 0.015 0.000 0.208 205 K C 2.759 179.172 176.600 -0.312 0.000 1.048 205 K CA 1.608 57.856 56.287 -0.065 0.000 0.929 205 K CB -1.105 31.486 32.500 0.152 0.000 0.713 205 K HN 0.697 nan 8.250 nan 0.000 0.439 206 S N 1.196 116.721 115.700 -0.292 0.000 2.399 206 S HA -0.106 4.373 4.470 0.015 0.000 0.231 206 S C 2.026 176.495 174.600 -0.217 0.000 1.022 206 S CA 0.752 58.722 58.200 -0.384 0.000 0.983 206 S CB -0.239 62.912 63.200 -0.082 0.000 0.803 206 S HN 0.043 nan 8.310 nan 0.000 0.480 207 L N 1.133 122.280 121.223 -0.127 0.000 2.156 207 L HA 0.302 4.651 4.340 0.015 0.000 0.208 207 L C 2.374 179.185 176.870 -0.099 0.000 1.095 207 L CA 1.088 55.873 54.840 -0.092 0.000 0.770 207 L CB -0.976 41.047 42.059 -0.059 0.000 0.914 207 L HN 0.351 nan 8.230 nan 0.000 0.439 208 L N -1.549 119.606 121.223 -0.114 0.000 2.093 208 L HA -0.213 4.135 4.340 0.015 0.000 0.208 208 L C 2.394 179.198 176.870 -0.110 0.000 1.085 208 L CA 0.608 55.391 54.840 -0.095 0.000 0.755 208 L CB -0.480 41.525 42.059 -0.091 0.000 0.904 208 L HN 0.274 nan 8.230 nan 0.000 0.435 209 L N 0.223 121.334 121.223 -0.186 0.000 1.994 209 L HA -0.128 4.220 4.340 0.015 0.000 0.208 209 L C 2.653 179.465 176.870 -0.097 0.000 1.071 209 L CA 2.085 56.816 54.840 -0.182 0.000 0.745 209 L CB -0.804 41.059 42.059 -0.326 0.000 0.892 209 L HN 0.122 nan 8.230 nan 0.000 0.431 210 A N -0.871 121.893 122.820 -0.093 0.000 1.908 210 A HA -0.326 4.003 4.320 0.015 0.000 0.218 210 A C 2.355 179.942 177.584 0.006 0.000 1.181 210 A CA 2.060 54.073 52.037 -0.039 0.000 0.627 210 A CB -0.865 18.103 19.000 -0.053 0.000 0.818 210 A HN 0.712 nan 8.150 nan 0.000 0.445 211 Q N -0.618 119.171 119.800 -0.017 0.000 2.084 211 Q HA -0.132 4.217 4.340 0.015 0.000 0.202 211 Q C 2.176 178.220 176.000 0.073 0.000 0.978 211 Q CA 1.693 57.506 55.803 0.017 0.000 0.844 211 Q CB -0.358 28.369 28.738 -0.018 0.000 0.898 211 Q HN 0.603 nan 8.270 nan 0.000 0.426 212 A N 0.793 123.629 122.820 0.026 0.000 1.902 212 A HA -0.142 4.186 4.320 0.015 0.000 0.217 212 A C 2.064 179.672 177.584 0.040 0.000 1.181 212 A CA 1.201 53.254 52.037 0.026 0.000 0.623 212 A CB -0.687 18.310 19.000 -0.006 0.000 0.818 212 A HN 0.454 nan 8.150 nan 0.000 0.443 213 L N -2.204 119.042 121.223 0.038 0.000 2.046 213 L HA -0.204 4.145 4.340 0.015 0.000 0.208 213 L C 2.614 179.520 176.870 0.060 0.000 1.077 213 L CA 1.937 56.798 54.840 0.036 0.000 0.747 213 L CB -0.701 41.376 42.059 0.030 0.000 0.896 213 L HN 0.608 nan 8.230 nan 0.000 0.432 214 Y N 0.772 121.061 120.300 -0.017 0.000 2.145 214 Y HA -0.318 4.242 4.550 0.018 0.000 0.286 214 Y C 2.788 178.685 175.900 -0.006 0.000 1.145 214 Y CA 1.684 59.778 58.100 -0.009 0.000 1.148 214 Y CB -0.087 38.368 38.460 -0.008 0.000 0.981 214 Y HN 0.088 nan 8.280 nan 0.000 0.507 215 Q N 0.574 120.475 119.800 0.168 0.000 2.112 215 Q HA -0.211 4.138 4.340 0.015 0.000 0.206 215 Q C 1.643 177.622 176.000 -0.034 0.000 0.987 215 Q CA 2.172 58.021 55.803 0.077 0.000 0.858 215 Q CB -0.338 28.453 28.738 0.087 0.000 0.905 215 Q HN 0.508 nan 8.270 nan 0.000 0.420 216 D N -2.195 118.186 120.400 -0.031 0.000 2.348 216 D HA 0.028 4.677 4.640 0.015 0.000 0.216 216 D C 0.880 177.130 176.300 -0.082 0.000 0.970 216 D CA 1.184 55.158 54.000 -0.043 0.000 0.889 216 D CB 0.439 41.226 40.800 -0.023 0.000 0.912 216 D HN 0.463 nan 8.370 nan 0.000 0.524 217 G N 0.887 109.597 108.800 -0.150 0.000 2.227 217 G HA2 -0.216 3.753 3.960 0.015 0.000 0.168 217 G HA3 -0.216 3.753 3.960 0.015 0.000 0.168 217 G C 0.156 174.954 174.900 -0.171 0.000 1.006 217 G CA -0.240 44.750 45.100 -0.183 0.000 0.684 217 G HN 0.220 nan 8.290 nan 0.000 0.489 218 E N 0.864 120.987 120.200 -0.128 0.000 2.376 218 E HA 0.563 4.921 4.350 0.015 0.000 0.266 218 E C 1.304 177.862 176.600 -0.070 0.000 1.009 218 E CA -0.062 56.298 56.400 -0.066 0.000 0.902 218 E CB 0.380 30.073 29.700 -0.011 0.000 0.972 218 E HN 0.207 nan 8.360 nan 0.000 0.439 219 R N 3.056 123.536 120.500 -0.032 0.000 2.541 219 R HA 0.131 4.479 4.340 0.015 0.000 0.332 219 R C -0.435 175.887 176.300 0.036 0.000 0.951 219 R CA -0.180 55.924 56.100 0.007 0.000 1.136 219 R CB 0.560 30.847 30.300 -0.021 0.000 1.449 219 R HN 0.498 nan 8.270 nan 0.000 0.531 220 Q N 0.845 120.661 119.800 0.027 0.000 2.349 220 Q HA 0.254 4.603 4.340 0.015 0.000 0.254 220 Q C 0.754 176.773 176.000 0.031 0.000 0.980 220 Q CA -0.046 55.776 55.803 0.031 0.000 0.924 220 Q CB 1.747 30.499 28.738 0.023 0.000 1.209 220 Q HN -0.055 nan 8.270 nan 0.000 0.445 221 S N 2.797 118.513 115.700 0.026 0.000 2.372 221 S HA -0.257 4.222 4.470 0.015 0.000 0.227 221 S C 1.617 176.213 174.600 -0.007 0.000 1.044 221 S CA 1.829 60.028 58.200 -0.002 0.000 1.050 221 S CB 0.043 63.208 63.200 -0.059 0.000 0.901 221 S HN 0.621 nan 8.310 nan 0.000 0.447 222 K N 0.900 121.301 120.400 0.002 0.000 2.152 222 K HA -0.102 4.226 4.320 0.015 0.000 0.206 222 K C 1.864 178.470 176.600 0.010 0.000 1.048 222 K CA 1.246 57.537 56.287 0.006 0.000 0.933 222 K CB -0.182 32.332 32.500 0.023 0.000 0.721 222 K HN 0.205 nan 8.250 nan 0.000 0.447 223 V N 1.351 121.274 119.914 0.014 0.000 2.358 223 V HA -0.235 3.894 4.120 0.015 0.000 0.246 223 V C 2.222 178.324 176.094 0.013 0.000 1.047 223 V CA 1.684 63.993 62.300 0.014 0.000 1.035 223 V CB -0.286 31.545 31.823 0.014 0.000 0.658 223 V HN 0.316 nan 8.190 nan 0.000 0.452 224 I N -0.411 120.168 120.570 0.016 0.000 2.202 224 I HA -0.221 3.958 4.170 0.015 0.000 0.242 224 I C 2.294 178.412 176.117 0.002 0.000 1.091 224 I CA 1.670 62.979 61.300 0.014 0.000 1.368 224 I CB -0.319 37.697 38.000 0.027 0.000 1.058 224 I HN 0.214 nan 8.210 nan 0.000 0.410 225 I N 0.800 121.368 120.570 -0.003 0.000 2.163 225 I HA -0.319 3.859 4.170 0.015 0.000 0.243 225 I C 2.085 178.204 176.117 0.004 0.000 1.085 225 I CA 1.448 62.744 61.300 -0.007 0.000 1.347 225 I CB -0.517 37.474 38.000 -0.015 0.000 1.044 225 I HN 0.253 nan 8.210 nan 0.000 0.408 226 D N 0.494 120.899 120.400 0.008 0.000 2.117 226 D HA -0.131 4.518 4.640 0.015 0.000 0.197 226 D C 2.358 178.672 176.300 0.024 0.000 0.987 226 D CA 0.943 54.952 54.000 0.015 0.000 0.829 226 D CB -0.257 40.552 40.800 0.015 0.000 0.961 226 D HN 0.164 nan 8.370 nan 0.000 0.460 227 R N 0.549 121.062 120.500 0.022 0.000 2.073 227 R HA -0.049 4.300 4.340 0.015 0.000 0.234 227 R C 2.425 178.751 176.300 0.044 0.000 1.134 227 R CA 0.424 56.542 56.100 0.031 0.000 0.952 227 R CB -0.964 29.345 30.300 0.014 0.000 0.850 227 R HN 0.168 nan 8.270 nan 0.000 0.433 228 V N 0.704 120.629 119.914 0.018 0.000 2.343 228 V HA -0.222 3.907 4.120 0.015 0.000 0.247 228 V C 2.285 178.421 176.094 0.069 0.000 1.051 228 V CA 2.198 64.509 62.300 0.018 0.000 1.036 228 V CB -0.685 31.131 31.823 -0.013 0.000 0.654 228 V HN 0.372 nan 8.190 nan 0.000 0.451 229 T N -0.566 114.015 114.554 0.045 0.000 2.708 229 T HA -0.245 4.114 4.350 0.015 0.000 0.266 229 T C 1.878 176.610 174.700 0.052 0.000 1.037 229 T CA 1.818 63.942 62.100 0.041 0.000 1.146 229 T CB -0.238 68.643 68.868 0.021 0.000 0.865 229 T HN 0.635 nan 8.240 nan 0.000 0.435 230 E N -0.230 120.004 120.200 0.057 0.000 2.085 230 E HA -0.206 4.153 4.350 0.015 0.000 0.194 230 E C 2.002 178.647 176.600 0.076 0.000 0.994 230 E CA 1.101 57.533 56.400 0.054 0.000 0.801 230 E CB -0.228 29.504 29.700 0.053 0.000 0.743 230 E HN 0.653 nan 8.360 nan 0.000 0.453 231 Y N 1.103 121.385 120.300 -0.031 0.000 2.089 231 Y HA -0.217 4.340 4.550 0.012 0.000 0.282 231 Y C 2.014 177.859 175.900 -0.092 0.000 1.139 231 Y CA 1.863 59.909 58.100 -0.089 0.000 1.123 231 Y CB -0.396 37.960 38.460 -0.174 0.000 0.980 231 Y HN 0.007 nan 8.280 nan 0.000 0.493 232 L N 0.305 121.597 121.223 0.115 0.000 1.990 232 L HA -0.293 4.056 4.340 0.015 0.000 0.213 232 L C 2.381 179.234 176.870 -0.027 0.000 1.072 232 L CA 2.094 56.960 54.840 0.043 0.000 0.755 232 L CB -0.747 41.371 42.059 0.097 0.000 0.889 232 L HN 0.304 nan 8.230 nan 0.000 0.432 233 E N -0.336 119.858 120.200 -0.010 0.000 2.333 233 E HA -0.193 4.166 4.350 0.015 0.000 0.200 233 E C 1.841 178.413 176.600 -0.048 0.000 1.010 233 E CA 1.380 57.764 56.400 -0.027 0.000 0.841 233 E CB -0.053 29.637 29.700 -0.016 0.000 0.757 233 E HN 0.561 nan 8.360 nan 0.000 0.508 234 S N -1.251 114.421 115.700 -0.046 0.000 2.554 234 S HA 0.090 4.569 4.470 0.015 0.000 0.226 234 S C 0.797 175.219 174.600 -0.297 0.000 0.980 234 S CA -0.254 57.877 58.200 -0.115 0.000 0.939 234 S CB 0.177 63.318 63.200 -0.097 0.000 0.832 234 S HN 0.218 nan 8.310 nan 0.000 0.486 235 H N 1.124 119.956 119.070 -0.398 0.000 3.457 235 H HA 0.503 5.068 4.556 0.014 0.000 0.255 235 H C 0.302 175.557 175.328 -0.121 0.000 1.082 235 H CA -0.010 55.745 56.048 -0.489 0.000 1.189 235 H CB 0.816 29.755 29.762 -1.371 0.000 1.511 235 H HN 0.608 nan 8.280 nan 0.000 0.527 236 I N -1.316 119.271 120.570 0.028 0.000 2.730 236 I HA 0.456 4.634 4.170 0.015 0.000 0.298 236 I C 0.474 176.571 176.117 -0.032 0.000 1.089 236 I CA -0.861 60.470 61.300 0.051 0.000 1.041 236 I CB 2.767 40.798 38.000 0.053 0.000 1.235 236 I HN -0.051 nan 8.210 nan 0.000 0.423 237 S N 1.206 116.880 115.700 -0.045 0.000 2.524 237 S HA 0.235 4.714 4.470 0.015 0.000 0.215 237 S C 0.422 174.958 174.600 -0.108 0.000 0.986 237 S CA -0.383 57.780 58.200 -0.062 0.000 0.911 237 S CB -0.299 62.881 63.200 -0.034 0.000 0.805 237 S HN 0.722 nan 8.310 nan 0.000 0.501 238 E N 2.323 122.402 120.200 -0.202 0.000 2.397 238 E HA 0.173 4.531 4.350 0.015 0.000 0.254 238 E C -0.028 176.439 176.600 -0.222 0.000 1.231 238 E CA -0.387 55.830 56.400 -0.304 0.000 0.954 238 E CB 0.397 29.648 29.700 -0.748 0.000 1.024 238 E HN 0.236 nan 8.360 nan 0.000 0.481 239 R N 1.589 121.973 120.500 -0.193 0.000 2.234 239 R HA 0.220 4.568 4.340 0.015 0.000 0.324 239 R C -0.364 175.866 176.300 -0.117 0.000 1.054 239 R CA -0.339 55.690 56.100 -0.119 0.000 0.912 239 R CB -0.088 30.166 30.300 -0.076 0.000 1.030 239 R HN 0.450 nan 8.270 nan 0.000 0.455 240 I N 5.428 125.949 120.570 -0.081 0.000 2.363 240 I HA 0.020 4.198 4.170 0.015 0.000 0.292 240 I C 1.255 177.354 176.117 -0.030 0.000 1.075 240 I CA 0.135 61.403 61.300 -0.054 0.000 1.333 240 I CB 1.163 39.143 38.000 -0.032 0.000 1.415 240 I HN 0.619 nan 8.210 nan 0.000 0.502 241 E N 4.026 124.213 120.200 -0.021 0.000 2.170 241 E HA -0.038 4.321 4.350 0.015 0.000 0.191 241 E C 0.211 176.809 176.600 -0.005 0.000 0.981 241 E CA 0.688 57.083 56.400 -0.009 0.000 0.830 241 E CB 0.421 30.119 29.700 -0.002 0.000 0.775 241 E HN 0.570 nan 8.360 nan 0.000 0.470 242 E N -0.544 119.653 120.200 -0.005 0.000 2.363 242 E HA 0.245 4.604 4.350 0.015 0.000 0.281 242 E C -1.952 174.638 176.600 -0.017 0.000 0.953 242 E CA -0.417 55.977 56.400 -0.010 0.000 0.778 242 E CB 2.136 31.824 29.700 -0.019 0.000 1.220 242 E HN -0.169 nan 8.360 nan 0.000 0.431 243 V N 2.679 122.581 119.914 -0.020 0.000 2.568 243 V HA 0.828 4.956 4.120 0.015 0.000 0.276 243 V C -0.713 175.363 176.094 -0.030 0.000 1.002 243 V CA -0.046 62.237 62.300 -0.029 0.000 0.879 243 V CB 1.008 32.823 31.823 -0.013 0.000 1.040 243 V HN 0.763 nan 8.190 nan 0.000 0.457 244 A N 3.758 126.542 122.820 -0.060 0.000 2.479 244 A HA 0.991 5.320 4.320 0.015 0.000 0.296 244 A C -1.253 176.298 177.584 -0.055 0.000 1.121 244 A CA -0.751 51.281 52.037 -0.009 0.000 0.743 244 A CB 2.434 21.496 19.000 0.103 0.000 1.323 244 A HN 0.610 nan 8.150 nan 0.000 0.415 245 V N 1.568 121.494 119.914 0.020 0.000 2.409 245 V HA 0.504 4.633 4.120 0.015 0.000 0.290 245 V C -1.542 174.580 176.094 0.047 0.000 1.017 245 V CA -0.227 62.061 62.300 -0.020 0.000 0.841 245 V CB 0.512 32.303 31.823 -0.053 0.000 1.003 245 V HN 0.746 nan 8.190 nan 0.000 0.426 246 Y N 1.575 121.815 120.300 -0.100 0.000 2.536 246 Y HA 0.564 5.129 4.550 0.024 0.000 0.347 246 Y C 0.784 176.847 175.900 0.272 0.000 1.000 246 Y CA -0.934 57.224 58.100 0.097 0.000 1.051 246 Y CB 2.300 40.886 38.460 0.210 0.000 1.259 246 Y HN 0.686 nan 8.280 nan 0.000 0.468 247 S N 1.148 117.049 115.700 0.335 0.000 2.579 247 S HA 0.321 4.800 4.470 0.015 0.000 0.275 247 S C -1.128 173.694 174.600 0.370 0.000 1.345 247 S CA -0.264 58.102 58.200 0.277 0.000 1.031 247 S CB 0.585 63.874 63.200 0.148 0.000 0.892 247 S HN 0.607 nan 8.310 nan 0.000 0.529 248 Y N 2.169 122.548 120.300 0.132 0.000 2.421 248 Y HA 0.470 5.027 4.550 0.011 0.000 0.339 248 Y C -2.288 173.590 175.900 -0.037 0.000 0.996 248 Y CA -2.076 56.015 58.100 -0.014 0.000 1.046 248 Y CB 2.493 40.901 38.460 -0.086 0.000 1.226 248 Y HN 0.538 nan 8.280 nan 0.000 0.445 249 P HA 0.025 nan 4.420 nan 0.000 0.257 249 P C -0.058 176.934 177.300 -0.514 0.000 1.281 249 P CA 0.516 62.938 63.100 -1.130 0.000 0.826 249 P CB 0.640 31.748 31.700 -0.988 0.000 1.237 250 Q N -0.166 119.498 119.800 -0.227 0.000 2.226 250 Q HA -0.008 4.341 4.340 0.015 0.000 0.204 250 Q C 0.749 176.739 176.000 -0.017 0.000 0.975 250 Q CA 0.564 56.309 55.803 -0.098 0.000 0.866 250 Q CB -0.718 28.006 28.738 -0.023 0.000 0.915 250 Q HN -0.003 nan 8.270 nan 0.000 0.440 251 L N -0.779 120.491 121.223 0.079 0.000 3.548 251 L HA -0.163 4.186 4.340 0.015 0.000 0.443 251 L C -1.233 175.883 176.870 0.410 0.000 1.286 251 L CA 0.378 55.387 54.840 0.282 0.000 0.863 251 L CB -1.832 40.290 42.059 0.105 0.000 1.734 251 L HN -0.038 nan 8.230 nan 0.000 0.873 252 V N -0.158 119.936 119.914 0.299 0.000 2.384 252 V HA 0.303 4.432 4.120 0.015 0.000 0.287 252 V C 0.874 176.886 176.094 -0.137 0.000 1.020 252 V CA -0.939 61.437 62.300 0.127 0.000 0.850 252 V CB 1.829 33.688 31.823 0.059 0.000 0.987 252 V HN 0.367 nan 8.190 nan 0.000 0.436 253 E N 4.240 124.059 120.200 -0.636 0.000 2.502 253 E HA 0.016 4.374 4.350 0.015 0.000 0.261 253 E C -0.653 175.686 176.600 -0.436 0.000 0.974 253 E CA 0.012 55.731 56.400 -1.135 0.000 0.936 253 E CB 0.518 29.611 29.700 -1.011 0.000 0.926 253 E HN 0.534 nan 8.360 nan 0.000 0.459 254 Q N 2.897 122.471 119.800 -0.376 0.000 2.337 254 Q HA 0.193 4.542 4.340 0.015 0.000 0.266 254 Q C -0.428 175.449 176.000 -0.206 0.000 1.023 254 Q CA -0.519 55.203 55.803 -0.135 0.000 0.829 254 Q CB 1.597 30.312 28.738 -0.039 0.000 1.306 254 Q HN 0.659 nan 8.270 nan 0.000 0.449 255 H N -0.174 118.860 119.070 -0.061 0.000 2.604 255 H HA 0.229 4.795 4.556 0.016 0.000 0.273 255 H C -0.353 174.966 175.328 -0.015 0.000 0.971 255 H CA 0.434 56.459 56.048 -0.039 0.000 1.249 255 H CB 1.076 30.816 29.762 -0.036 0.000 1.449 255 H HN 0.420 nan 8.280 nan 0.000 0.512 256 E N 0.909 121.176 120.200 0.113 0.000 2.246 256 E HA 0.334 4.693 4.350 0.015 0.000 0.266 256 E C -0.896 175.743 176.600 0.065 0.000 0.880 256 E CA -0.458 55.985 56.400 0.071 0.000 0.762 256 E CB 2.889 32.624 29.700 0.058 0.000 1.180 256 E HN 0.117 nan 8.360 nan 0.000 0.416 257 I N 2.320 122.932 120.570 0.071 0.000 2.312 257 I HA 0.107 4.286 4.170 0.015 0.000 0.291 257 I C 0.866 177.037 176.117 0.090 0.000 1.031 257 I CA 0.125 61.484 61.300 0.099 0.000 1.293 257 I CB 0.657 38.756 38.000 0.164 0.000 1.403 257 I HN 0.589 nan 8.210 nan 0.000 0.484 258 T N 0.798 115.404 114.554 0.086 0.000 3.399 258 T HA 0.533 4.892 4.350 0.015 0.000 0.305 258 T C 0.128 174.876 174.700 0.080 0.000 0.983 258 T CA -0.281 61.861 62.100 0.070 0.000 0.967 258 T CB 0.260 69.155 68.868 0.046 0.000 1.186 258 T HN 0.736 nan 8.240 nan 0.000 0.504 259 G N 0.645 109.508 108.800 0.105 0.000 2.619 259 G HA2 0.558 4.527 3.960 0.015 0.000 0.305 259 G HA3 0.558 4.527 3.960 0.015 0.000 0.305 259 G C -1.687 173.286 174.900 0.122 0.000 1.330 259 G CA -1.238 43.923 45.100 0.101 0.000 0.789 259 G HN 0.375 nan 8.290 nan 0.000 0.487 260 R N 0.015 120.581 120.500 0.111 0.000 2.489 260 R HA 0.496 4.845 4.340 0.015 0.000 0.287 260 R C 0.139 176.538 176.300 0.164 0.000 1.053 260 R CA 0.085 56.257 56.100 0.120 0.000 1.036 260 R CB -0.078 30.294 30.300 0.120 0.000 0.966 260 R HN 0.568 nan 8.270 nan 0.000 0.432 261 I N 0.656 121.319 120.570 0.155 0.000 3.264 261 I HA 0.667 4.845 4.170 0.015 0.000 0.315 261 I C -1.393 174.886 176.117 0.270 0.000 1.154 261 I CA -1.404 60.041 61.300 0.241 0.000 0.962 261 I CB 2.134 40.222 38.000 0.147 0.000 1.265 261 I HN 0.511 nan 8.210 nan 0.000 0.463 262 F N 1.631 121.606 119.950 0.042 0.000 2.557 262 F HA 0.740 5.270 4.527 0.004 0.000 0.316 262 F C -1.699 174.098 175.800 -0.005 0.000 1.141 262 F CA -1.586 56.378 58.000 -0.060 0.000 0.922 262 F CB 0.883 39.776 39.000 -0.178 0.000 1.194 262 F HN 0.298 nan 8.300 nan 0.000 0.443 263 I N 4.613 125.086 120.570 -0.162 0.000 2.297 263 I HA 0.385 4.563 4.170 0.015 0.000 0.291 263 I C -0.059 175.909 176.117 -0.248 0.000 1.033 263 I CA -0.437 60.728 61.300 -0.226 0.000 1.253 263 I CB 1.177 39.105 38.000 -0.121 0.000 1.396 263 I HN 0.806 nan 8.210 nan 0.000 0.476 264 S N 7.396 122.873 115.700 -0.372 0.000 2.578 264 S HA 0.864 5.343 4.470 0.015 0.000 0.301 264 S C -0.722 173.804 174.600 -0.124 0.000 1.091 264 S CA -0.839 57.219 58.200 -0.237 0.000 1.032 264 S CB 2.132 65.129 63.200 -0.339 0.000 1.064 264 S HN 0.468 nan 8.310 nan 0.000 0.508 265 L N 0.837 122.032 121.223 -0.046 0.000 2.371 265 L HA 0.896 5.245 4.340 0.015 0.000 0.262 265 L C -0.559 176.322 176.870 0.018 0.000 1.006 265 L CA -1.135 53.699 54.840 -0.011 0.000 0.818 265 L CB 2.258 44.325 42.059 0.013 0.000 1.354 265 L HN 0.953 nan 8.230 nan 0.000 0.415 266 A N 2.019 124.853 122.820 0.024 0.000 2.402 266 A HA 0.812 5.141 4.320 0.015 0.000 0.291 266 A C -1.354 176.256 177.584 0.044 0.000 1.051 266 A CA -0.452 51.609 52.037 0.040 0.000 0.716 266 A CB 1.729 20.741 19.000 0.021 0.000 1.223 266 A HN 0.347 nan 8.150 nan 0.000 0.425 267 V N 2.117 122.085 119.914 0.090 0.000 2.638 267 V HA 0.526 4.655 4.120 0.015 0.000 0.306 267 V C -0.416 175.739 176.094 0.102 0.000 1.052 267 V CA -0.768 61.561 62.300 0.047 0.000 0.885 267 V CB 2.017 33.874 31.823 0.057 0.000 0.999 267 V HN 0.876 nan 8.190 nan 0.000 0.424 268 K N 3.916 124.301 120.400 -0.025 0.000 2.263 268 K HA 0.630 4.959 4.320 0.015 0.000 0.272 268 K C -0.995 175.576 176.600 -0.047 0.000 1.033 268 K CA -0.159 56.160 56.287 0.053 0.000 0.884 268 K CB 0.429 32.942 32.500 0.021 0.000 1.107 268 K HN 0.332 nan 8.250 nan 0.000 0.460 269 F N 0.763 120.734 119.950 0.034 0.000 2.433 269 F HA 0.293 4.824 4.527 0.006 0.000 0.288 269 F C 2.078 177.893 175.800 0.025 0.000 0.996 269 F CA -0.421 57.599 58.000 0.033 0.000 1.104 269 F CB -0.402 38.623 39.000 0.042 0.000 1.946 269 F HN 0.524 nan 8.300 nan 0.000 0.583 270 S N -0.183 115.671 115.700 0.255 0.000 2.365 270 S HA -0.189 4.290 4.470 0.015 0.000 0.221 270 S C 1.494 176.142 174.600 0.081 0.000 1.037 270 S CA 2.007 60.279 58.200 0.121 0.000 1.060 270 S CB -0.268 62.989 63.200 0.095 0.000 0.974 270 S HN 0.434 nan 8.310 nan 0.000 0.427 271 K N -0.766 119.683 120.400 0.081 0.000 2.538 271 K HA 0.355 4.683 4.320 0.015 0.000 0.215 271 K C -0.179 176.480 176.600 0.098 0.000 1.345 271 K CA 0.106 56.392 56.287 -0.002 0.000 0.985 271 K CB 0.946 33.335 32.500 -0.185 0.000 1.116 271 K HN 0.214 nan 8.250 nan 0.000 0.582 272 A N 2.372 125.328 122.820 0.226 0.000 2.309 272 A HA 0.330 4.659 4.320 0.015 0.000 0.290 272 A C -0.525 177.226 177.584 0.278 0.000 1.206 272 A CA -0.163 52.060 52.037 0.310 0.000 0.850 272 A CB 0.138 19.233 19.000 0.157 0.000 1.118 272 A HN 0.195 nan 8.150 nan 0.000 0.523 273 R N 3.908 124.546 120.500 0.230 0.000 2.239 273 R HA 0.550 4.899 4.340 0.015 0.000 0.332 273 R C -1.227 175.163 176.300 0.151 0.000 0.988 273 R CA -0.330 55.891 56.100 0.202 0.000 0.859 273 R CB 0.242 30.615 30.300 0.122 0.000 1.148 273 R HN 0.746 nan 8.270 nan 0.000 0.482 274 L N 6.226 127.567 121.223 0.196 0.000 2.344 274 L HA 0.625 4.974 4.340 0.015 0.000 0.272 274 L C 0.219 177.156 176.870 0.111 0.000 1.035 274 L CA -1.142 53.765 54.840 0.112 0.000 0.807 274 L CB 1.541 43.646 42.059 0.076 0.000 1.237 274 L HN 0.621 nan 8.230 nan 0.000 0.442 275 I N -2.066 118.546 120.570 0.069 0.000 2.969 275 I HA 0.772 4.951 4.170 0.015 0.000 0.307 275 I C -1.597 174.551 176.117 0.051 0.000 1.149 275 I CA -0.535 60.804 61.300 0.065 0.000 1.008 275 I CB 2.593 40.633 38.000 0.067 0.000 1.232 275 I HN 0.447 nan 8.210 nan 0.000 0.435 276 D N 1.814 122.243 120.400 0.047 0.000 2.671 276 D HA 0.542 5.190 4.640 0.015 0.000 0.273 276 D C -1.868 174.450 176.300 0.030 0.000 1.264 276 D CA -0.198 53.822 54.000 0.032 0.000 0.788 276 D CB 2.631 43.444 40.800 0.022 0.000 1.324 276 D HN 1.022 nan 8.370 nan 0.000 0.424 277 N N -0.724 117.989 118.700 0.022 0.000 3.227 277 N HA 0.532 5.281 4.740 0.015 0.000 0.241 277 N C -1.586 173.921 175.510 -0.004 0.000 1.480 277 N CA -0.749 52.313 53.050 0.019 0.000 0.886 277 N CB 0.826 39.382 38.487 0.115 0.000 1.406 277 N HN 0.379 nan 8.380 nan 0.000 0.514 278 I N -2.442 118.118 120.570 -0.017 0.000 2.607 278 I HA 0.611 4.790 4.170 0.015 0.000 0.290 278 I C -1.386 174.701 176.117 -0.050 0.000 1.129 278 I CA -1.047 60.222 61.300 -0.051 0.000 1.042 278 I CB 1.829 39.782 38.000 -0.078 0.000 1.242 278 I HN 0.446 nan 8.210 nan 0.000 0.421 279 I N 6.725 127.240 120.570 -0.091 0.000 2.339 279 I HA 0.575 4.754 4.170 0.015 0.000 0.290 279 I C -0.510 175.536 176.117 -0.119 0.000 0.994 279 I CA -0.527 60.702 61.300 -0.118 0.000 1.191 279 I CB 1.867 39.706 38.000 -0.268 0.000 1.343 279 I HN 0.591 nan 8.210 nan 0.000 0.458 280 I N 4.720 125.206 120.570 -0.139 0.000 3.006 280 I HA 0.842 5.021 4.170 0.015 0.000 0.306 280 I C -0.229 175.794 176.117 -0.157 0.000 1.250 280 I CA 0.005 61.176 61.300 -0.215 0.000 0.996 280 I CB 2.242 39.957 38.000 -0.474 0.000 1.261 280 I HN 0.727 nan 8.210 nan 0.000 0.442 281 G N 3.196 111.965 108.800 -0.053 0.000 2.555 281 G HA2 0.241 4.210 3.960 0.015 0.000 0.686 281 G HA3 0.241 4.210 3.960 0.015 0.000 0.686 281 G C -0.406 174.544 174.900 0.083 0.000 1.275 281 G CA -0.077 45.079 45.100 0.092 0.000 0.871 281 G HN 1.201 nan 8.290 nan 0.000 0.603 282 A N -0.578 122.300 122.820 0.097 0.000 1.983 282 A HA 0.582 4.911 4.320 0.015 0.000 0.207 282 A C 1.184 178.809 177.584 0.067 0.000 1.412 282 A CA 1.539 53.620 52.037 0.073 0.000 0.750 282 A CB -0.266 18.774 19.000 0.066 0.000 1.047 282 A HN 0.736 nan 8.150 nan 0.000 0.504 283 E N 0.000 120.241 120.200 0.069 0.000 2.725 283 E HA 0.000 4.359 4.350 0.015 0.000 0.291 283 E CA 0.000 56.435 56.400 0.058 0.000 0.976 283 E CB 0.000 29.732 29.700 0.053 0.000 0.812 283 E HN 0.000 nan 8.360 nan 0.000 0.440