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 2uxy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRHGDISSSN DTVGVAVVNY KMPRLHTAAE VLDNARKIAE MIVGMKQGLP DATA SEQUENCE GMDLVVFPEY SLQGIMYDPA EMMETAVAIP GEETEIFSRA CRKANVWGVF DATA SEQUENCE SLTGERHEEH PRKAPYNTLV LIDNNGEIVQ KYRKIIPWCP IEGWYPGGQT DATA SEQUENCE YVSEGPKGMK ISLIIXDDGN YPEIWRDCAM KGAELIVRCQ GYMYPAKDQQ DATA SEQUENCE VMMAKAMAWA NNCYVAVANA AGFDGVYSYF GHSAIIGFDG RTLGECGEEE DATA SEQUENCE MGIQYAQLSL SQIRDARAND QSQNHLFKIL HRGYSGLQAS GDGDRGLAEC DATA SEQUENCE PFEFYRTWVT DAEKARENVE RLTRSTTGVA QCPVGRLPYE G 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 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.358 55.300 0.097 0.000 0.988 1 M CB 0.000 32.717 32.600 0.195 0.000 1.302 2 R N 0.098 120.602 120.500 0.007 0.000 2.643 2 R HA 0.580 4.920 4.340 -0.001 0.000 0.269 2 R C -1.853 174.474 176.300 0.044 0.000 1.037 2 R CA -0.979 55.137 56.100 0.026 0.000 0.894 2 R CB 1.632 31.941 30.300 0.015 0.000 1.238 2 R HN 0.459 nan 8.270 nan 0.000 0.459 3 H N 0.252 119.300 119.070 -0.037 0.000 2.600 3 H HA 0.465 5.020 4.556 -0.001 0.000 0.357 3 H C 0.111 175.440 175.328 0.001 0.000 1.106 3 H CA 0.541 56.570 56.048 -0.032 0.000 1.193 3 H CB 2.106 31.849 29.762 -0.032 0.000 1.594 3 H HN 0.976 nan 8.280 nan 0.000 0.526 4 G N 4.278 112.706 108.800 -0.620 0.000 2.421 4 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.188 4 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.188 4 G C -0.078 174.712 174.900 -0.183 0.000 1.001 4 G CA 0.021 44.867 45.100 -0.423 0.000 0.693 4 G HN 0.642 nan 8.290 nan 0.000 0.479 5 D N -0.242 120.106 120.400 -0.087 0.000 2.332 5 D HA 0.642 5.281 4.640 -0.001 0.000 0.252 5 D C 1.940 178.302 176.300 0.103 0.000 1.050 5 D CA -0.136 53.865 54.000 0.002 0.000 0.970 5 D CB 0.933 41.745 40.800 0.019 0.000 1.141 5 D HN 0.293 nan 8.370 nan 0.000 0.485 6 I N -1.188 119.398 120.570 0.027 0.000 3.968 6 I HA 0.216 4.385 4.170 -0.001 0.000 0.328 6 I C 0.570 176.662 176.117 -0.042 0.000 1.290 6 I CA -0.330 60.911 61.300 -0.099 0.000 1.163 6 I CB 0.061 37.958 38.000 -0.173 0.000 1.024 6 I HN 0.153 nan 8.210 nan 0.000 0.413 7 S N 1.842 117.580 115.700 0.064 0.000 2.655 7 S HA 0.628 5.098 4.470 -0.001 0.000 0.265 7 S C 0.247 174.934 174.600 0.144 0.000 1.240 7 S CA 0.201 58.441 58.200 0.068 0.000 0.986 7 S CB 1.281 64.504 63.200 0.037 0.000 0.985 7 S HN 0.593 nan 8.310 nan 0.000 0.562 8 S N -0.324 115.431 115.700 0.093 0.000 2.596 8 S HA 0.763 5.233 4.470 -0.001 0.000 0.270 8 S C -0.585 174.036 174.600 0.035 0.000 1.155 8 S CA -0.268 57.974 58.200 0.070 0.000 0.827 8 S CB 1.074 64.323 63.200 0.083 0.000 1.130 8 S HN 1.661 nan 8.310 nan 0.000 0.467 9 S N 0.382 116.093 115.700 0.017 0.000 2.745 9 S HA 0.546 5.015 4.470 -0.001 0.000 0.306 9 S C 0.223 174.826 174.600 0.005 0.000 1.137 9 S CA -0.851 57.356 58.200 0.012 0.000 0.900 9 S CB 0.706 63.911 63.200 0.010 0.000 1.176 9 S HN 0.595 nan 8.310 nan 0.000 0.520 10 N N 1.005 119.709 118.700 0.006 0.000 2.289 10 N HA -0.078 4.661 4.740 -0.001 0.000 0.184 10 N C 0.950 176.457 175.510 -0.004 0.000 1.016 10 N CA 1.545 54.597 53.050 0.003 0.000 0.872 10 N CB -0.562 37.928 38.487 0.006 0.000 0.973 10 N HN 0.832 nan 8.380 nan 0.000 0.433 11 D N -0.484 119.915 120.400 -0.002 0.000 2.305 11 D HA -0.029 4.610 4.640 -0.001 0.000 0.206 11 D C -0.150 176.142 176.300 -0.012 0.000 0.974 11 D CA 0.425 54.424 54.000 -0.001 0.000 0.871 11 D CB 0.277 41.082 40.800 0.010 0.000 0.947 11 D HN 0.212 nan 8.370 nan 0.000 0.516 12 T N -1.776 112.763 114.554 -0.025 0.000 2.829 12 T HA 0.574 4.924 4.350 -0.001 0.000 0.280 12 T C -0.298 174.354 174.700 -0.079 0.000 0.999 12 T CA -0.954 61.111 62.100 -0.057 0.000 0.983 12 T CB 1.877 70.712 68.868 -0.055 0.000 0.968 12 T HN -0.199 nan 8.240 nan 0.000 0.446 13 V N 2.819 122.651 119.914 -0.136 0.000 2.406 13 V HA 0.592 4.711 4.120 -0.001 0.000 0.272 13 V C 1.169 177.155 176.094 -0.180 0.000 1.043 13 V CA -0.620 61.586 62.300 -0.156 0.000 0.915 13 V CB 0.979 32.681 31.823 -0.203 0.000 0.988 13 V HN 1.173 nan 8.190 nan 0.000 0.466 14 G N 4.417 113.162 108.800 -0.091 0.000 2.365 14 G HA2 0.478 4.438 3.960 -0.001 0.000 0.293 14 G HA3 0.478 4.438 3.960 -0.001 0.000 0.293 14 G C -0.594 174.266 174.900 -0.066 0.000 1.128 14 G CA -0.137 44.912 45.100 -0.085 0.000 0.971 14 G HN 0.546 nan 8.290 nan 0.000 0.422 15 V N 1.939 121.686 119.914 -0.278 0.000 2.448 15 V HA 0.742 4.862 4.120 -0.001 0.000 0.295 15 V C 0.365 176.427 176.094 -0.054 0.000 1.025 15 V CA -0.787 61.429 62.300 -0.140 0.000 0.859 15 V CB 1.364 33.075 31.823 -0.186 0.000 0.988 15 V HN 1.018 nan 8.190 nan 0.000 0.431 16 A N 4.493 127.352 122.820 0.065 0.000 2.350 16 A HA 0.939 5.258 4.320 -0.001 0.000 0.324 16 A C -0.540 176.998 177.584 -0.076 0.000 1.118 16 A CA -0.601 51.481 52.037 0.075 0.000 0.783 16 A CB 1.804 20.866 19.000 0.104 0.000 1.236 16 A HN 1.342 nan 8.150 nan 0.000 0.457 17 V N -0.046 119.820 119.914 -0.080 0.000 2.769 17 V HA 0.887 5.006 4.120 -0.001 0.000 0.312 17 V C -0.635 175.366 176.094 -0.155 0.000 1.061 17 V CA -0.761 61.456 62.300 -0.139 0.000 0.931 17 V CB 1.397 33.176 31.823 -0.073 0.000 1.010 17 V HN 0.675 nan 8.190 nan 0.000 0.433 18 V N 2.769 122.547 119.914 -0.227 0.000 2.531 18 V HA 0.443 4.562 4.120 -0.001 0.000 0.301 18 V C -0.033 176.044 176.094 -0.029 0.000 1.034 18 V CA -0.517 61.683 62.300 -0.167 0.000 0.865 18 V CB 1.596 33.193 31.823 -0.376 0.000 0.995 18 V HN 0.918 nan 8.190 nan 0.000 0.424 19 N N 3.222 121.937 118.700 0.024 0.000 3.193 19 N HA 0.089 4.828 4.740 -0.001 0.000 0.312 19 N C -0.467 175.108 175.510 0.108 0.000 1.261 19 N CA 0.036 53.121 53.050 0.059 0.000 1.208 19 N CB -0.575 37.936 38.487 0.040 0.000 1.471 19 N HN 0.675 nan 8.380 nan 0.000 0.548 20 Y N 1.270 121.593 120.300 0.038 0.000 2.620 20 Y HA -0.049 4.500 4.550 -0.001 0.000 0.330 20 Y C 0.997 176.939 175.900 0.069 0.000 1.186 20 Y CA -0.185 57.974 58.100 0.099 0.000 1.467 20 Y CB 0.488 39.067 38.460 0.199 0.000 1.262 20 Y HN 0.122 nan 8.280 nan 0.000 0.550 21 K N 6.359 126.563 120.400 -0.327 0.000 2.453 21 K HA 0.028 4.347 4.320 -0.001 0.000 0.280 21 K C -0.245 176.310 176.600 -0.077 0.000 1.045 21 K CA -0.450 55.733 56.287 -0.173 0.000 1.059 21 K CB 0.267 32.640 32.500 -0.213 0.000 0.901 21 K HN 0.762 nan 8.250 nan 0.000 0.475 22 M N 8.003 127.610 119.600 0.011 0.000 2.268 22 M HA 0.141 4.621 4.480 -0.001 0.000 0.349 22 M C -2.242 174.084 176.300 0.042 0.000 1.485 22 M CA -1.676 53.619 55.300 -0.008 0.000 1.094 22 M CB 0.561 33.051 32.600 -0.184 0.000 1.843 22 M HN 0.431 nan 8.290 nan 0.000 0.460 23 P HA 0.339 nan 4.420 nan 0.000 0.274 23 P C -1.512 175.807 177.300 0.031 0.000 1.237 23 P CA -0.376 62.766 63.100 0.070 0.000 0.793 23 P CB 0.595 32.361 31.700 0.111 0.000 0.977 24 R N 1.720 122.229 120.500 0.014 0.000 2.467 24 R HA 0.534 4.874 4.340 -0.001 0.000 0.299 24 R C -1.380 174.852 176.300 -0.114 0.000 1.120 24 R CA -0.225 55.855 56.100 -0.033 0.000 0.940 24 R CB -0.438 29.867 30.300 0.010 0.000 1.161 24 R HN 0.407 nan 8.270 nan 0.000 0.506 25 L N 2.869 123.948 121.223 -0.239 0.000 2.301 25 L HA 0.589 4.928 4.340 -0.001 0.000 0.264 25 L C 0.460 177.010 176.870 -0.533 0.000 1.016 25 L CA -1.019 53.683 54.840 -0.230 0.000 0.821 25 L CB 2.344 44.364 42.059 -0.064 0.000 1.346 25 L HN 0.684 nan 8.230 nan 0.000 0.429 26 H N -0.957 118.149 119.070 0.061 0.000 3.787 26 H HA 0.130 4.686 4.556 -0.001 0.000 0.262 26 H C -0.196 175.161 175.328 0.049 0.000 1.181 26 H CA 0.279 56.362 56.048 0.058 0.000 1.159 26 H CB 1.440 31.233 29.762 0.052 0.000 1.563 26 H HN 0.692 nan 8.280 nan 0.000 0.699 27 T N -2.551 112.077 114.554 0.122 0.000 2.906 27 T HA 0.642 4.991 4.350 -0.001 0.000 0.295 27 T C 1.256 175.985 174.700 0.049 0.000 1.061 27 T CA -0.179 61.972 62.100 0.084 0.000 1.000 27 T CB 2.530 71.444 68.868 0.076 0.000 1.103 27 T HN 0.021 nan 8.240 nan 0.000 0.486 28 A N 1.486 124.328 122.820 0.036 0.000 1.940 28 A HA 0.226 4.546 4.320 -0.001 0.000 0.219 28 A C 2.530 180.114 177.584 0.001 0.000 1.176 28 A CA 1.963 54.008 52.037 0.014 0.000 0.631 28 A CB -1.428 17.576 19.000 0.008 0.000 0.814 28 A HN 1.355 nan 8.150 nan 0.000 0.446 29 A N -0.241 122.584 122.820 0.009 0.000 1.902 29 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 29 A C 1.915 179.504 177.584 0.007 0.000 1.181 29 A CA 1.642 53.681 52.037 0.003 0.000 0.623 29 A CB -0.518 18.488 19.000 0.011 0.000 0.818 29 A HN 0.633 nan 8.150 nan 0.000 0.443 30 E N -0.409 119.805 120.200 0.023 0.000 2.110 30 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 30 E C 1.978 178.589 176.600 0.018 0.000 0.988 30 E CA 1.240 57.657 56.400 0.028 0.000 0.804 30 E CB -0.246 29.480 29.700 0.043 0.000 0.745 30 E HN 0.407 nan 8.360 nan 0.000 0.458 31 V N 1.331 121.250 119.914 0.008 0.000 2.295 31 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 31 V C 2.294 178.364 176.094 -0.039 0.000 1.049 31 V CA 1.504 63.800 62.300 -0.006 0.000 1.024 31 V CB -0.403 31.414 31.823 -0.011 0.000 0.648 31 V HN 0.258 nan 8.190 nan 0.000 0.447 32 L N -0.274 120.916 121.223 -0.054 0.000 2.083 32 L HA -0.183 4.157 4.340 -0.001 0.000 0.209 32 L C 2.351 179.182 176.870 -0.065 0.000 1.083 32 L CA 1.481 56.267 54.840 -0.089 0.000 0.752 32 L CB -0.700 41.311 42.059 -0.081 0.000 0.899 32 L HN 0.328 nan 8.230 nan 0.000 0.433 33 D N -0.293 120.092 120.400 -0.026 0.000 2.117 33 D HA -0.200 4.439 4.640 -0.001 0.000 0.197 33 D C 1.921 178.230 176.300 0.015 0.000 0.987 33 D CA 1.170 55.168 54.000 -0.004 0.000 0.829 33 D CB -0.244 40.565 40.800 0.014 0.000 0.961 33 D HN 0.228 nan 8.370 nan 0.000 0.460 34 N N 0.404 119.121 118.700 0.028 0.000 2.244 34 N HA -0.081 4.658 4.740 -0.001 0.000 0.183 34 N C 1.554 177.093 175.510 0.048 0.000 1.016 34 N CA 1.317 54.410 53.050 0.071 0.000 0.866 34 N CB -0.108 38.438 38.487 0.098 0.000 0.980 34 N HN 0.056 nan 8.380 nan 0.000 0.430 35 A N 0.837 123.643 122.820 -0.024 0.000 1.908 35 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 35 A C 2.198 179.765 177.584 -0.028 0.000 1.181 35 A CA 1.286 53.280 52.037 -0.072 0.000 0.627 35 A CB -0.488 18.285 19.000 -0.378 0.000 0.818 35 A HN 0.360 nan 8.150 nan 0.000 0.445 36 R N -0.377 120.098 120.500 -0.043 0.000 2.115 36 R HA -0.072 4.268 4.340 -0.001 0.000 0.230 36 R C 2.096 178.416 176.300 0.034 0.000 1.111 36 R CA 1.397 57.488 56.100 -0.015 0.000 0.976 36 R CB -0.249 30.036 30.300 -0.024 0.000 0.870 36 R HN 0.530 nan 8.270 nan 0.000 0.445 37 K N 0.640 121.078 120.400 0.063 0.000 2.057 37 K HA -0.079 4.240 4.320 -0.001 0.000 0.206 37 K C 2.070 178.746 176.600 0.126 0.000 1.050 37 K CA 1.189 57.544 56.287 0.112 0.000 0.935 37 K CB -0.117 32.481 32.500 0.163 0.000 0.715 37 K HN 0.125 nan 8.250 nan 0.000 0.439 38 I N 1.136 121.737 120.570 0.052 0.000 2.179 38 I HA -0.297 3.872 4.170 -0.001 0.000 0.242 38 I C 2.535 178.629 176.117 -0.039 0.000 1.088 38 I CA 1.129 62.340 61.300 -0.149 0.000 1.357 38 I CB -0.421 37.310 38.000 -0.447 0.000 1.051 38 I HN 0.158 nan 8.210 nan 0.000 0.409 39 A N 0.409 123.254 122.820 0.042 0.000 1.883 39 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 39 A C 2.206 179.842 177.584 0.087 0.000 1.186 39 A CA 1.764 53.845 52.037 0.073 0.000 0.624 39 A CB -0.483 18.545 19.000 0.046 0.000 0.822 39 A HN 0.324 nan 8.150 nan 0.000 0.444 40 E N -0.808 119.440 120.200 0.081 0.000 2.110 40 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 40 E C 1.975 178.646 176.600 0.118 0.000 0.988 40 E CA 1.322 57.774 56.400 0.086 0.000 0.804 40 E CB -0.491 29.256 29.700 0.077 0.000 0.745 40 E HN 0.738 nan 8.360 nan 0.000 0.458 41 M N -0.045 119.654 119.600 0.165 0.000 2.117 41 M HA -0.146 4.334 4.480 -0.001 0.000 0.262 41 M C 2.008 178.448 176.300 0.234 0.000 1.065 41 M CA 1.304 56.739 55.300 0.225 0.000 1.114 41 M CB -0.067 32.748 32.600 0.359 0.000 1.361 41 M HN 0.039 nan 8.290 nan 0.000 0.408 42 I N -0.711 120.013 120.570 0.258 0.000 2.163 42 I HA -0.301 3.869 4.170 -0.001 0.000 0.243 42 I C 2.187 178.392 176.117 0.147 0.000 1.085 42 I CA 1.215 62.660 61.300 0.241 0.000 1.347 42 I CB -0.546 37.610 38.000 0.260 0.000 1.044 42 I HN 0.138 nan 8.210 nan 0.000 0.408 43 V N 1.027 121.011 119.914 0.117 0.000 2.343 43 V HA -0.224 3.895 4.120 -0.001 0.000 0.247 43 V C 2.561 178.694 176.094 0.065 0.000 1.051 43 V CA 2.211 64.559 62.300 0.080 0.000 1.036 43 V CB -1.417 30.445 31.823 0.065 0.000 0.654 43 V HN 0.593 nan 8.190 nan 0.000 0.451 44 G N -0.856 107.988 108.800 0.073 0.000 2.402 44 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.216 44 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.216 44 G C 1.630 176.554 174.900 0.040 0.000 1.162 44 G CA 0.961 46.094 45.100 0.054 0.000 0.777 44 G HN 0.415 nan 8.290 nan 0.000 0.539 45 M N 0.032 119.666 119.600 0.057 0.000 2.149 45 M HA -0.041 4.439 4.480 -0.001 0.000 0.261 45 M C 2.463 178.757 176.300 -0.011 0.000 1.064 45 M CA 1.606 56.920 55.300 0.022 0.000 1.102 45 M CB -0.120 32.505 32.600 0.042 0.000 1.369 45 M HN 0.150 nan 8.290 nan 0.000 0.408 46 K N 0.703 121.113 120.400 0.017 0.000 2.148 46 K HA -0.137 4.182 4.320 -0.001 0.000 0.204 46 K C 1.741 178.332 176.600 -0.016 0.000 1.050 46 K CA 1.574 57.862 56.287 0.002 0.000 0.942 46 K CB -0.164 32.359 32.500 0.038 0.000 0.724 46 K HN 0.403 nan 8.250 nan 0.000 0.446 47 Q N -1.098 118.700 119.800 -0.004 0.000 2.124 47 Q HA -0.068 4.271 4.340 -0.001 0.000 0.202 47 Q C 2.026 178.006 176.000 -0.033 0.000 0.977 47 Q CA 1.527 57.324 55.803 -0.011 0.000 0.850 47 Q CB -0.234 28.506 28.738 0.002 0.000 0.901 47 Q HN 0.515 nan 8.270 nan 0.000 0.429 48 G N 0.059 108.831 108.800 -0.047 0.000 2.494 48 G HA2 0.052 4.011 3.960 -0.001 0.000 0.216 48 G HA3 0.052 4.011 3.960 -0.001 0.000 0.216 48 G C 0.593 175.413 174.900 -0.133 0.000 1.140 48 G CA 0.005 45.062 45.100 -0.072 0.000 0.801 48 G HN 0.121 nan 8.290 nan 0.000 0.536 49 L N 1.647 122.762 121.223 -0.179 0.000 2.502 49 L HA 0.286 4.625 4.340 -0.001 0.000 0.247 49 L C -1.622 175.111 176.870 -0.228 0.000 1.180 49 L CA -1.615 53.022 54.840 -0.338 0.000 0.956 49 L CB 2.134 43.868 42.059 -0.541 0.000 1.282 49 L HN -0.058 nan 8.230 nan 0.000 0.470 50 P HA -0.124 nan 4.420 nan 0.000 0.220 50 P C 1.441 178.722 177.300 -0.032 0.000 1.148 50 P CA 0.980 64.042 63.100 -0.064 0.000 0.803 50 P CB 0.327 32.002 31.700 -0.042 0.000 0.782 51 G N -0.694 108.083 108.800 -0.039 0.000 2.848 51 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.208 51 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.208 51 G C 0.676 175.663 174.900 0.145 0.000 1.152 51 G CA -0.273 44.871 45.100 0.073 0.000 0.789 51 G HN 0.271 nan 8.290 nan 0.000 0.531 52 M N 1.432 121.076 119.600 0.073 0.000 2.268 52 M HA 0.121 4.600 4.480 -0.001 0.000 0.349 52 M C 0.065 176.442 176.300 0.128 0.000 1.485 52 M CA 0.254 55.658 55.300 0.173 0.000 1.094 52 M CB 0.660 33.295 32.600 0.059 0.000 1.843 52 M HN -0.040 nan 8.290 nan 0.000 0.460 53 D N 4.178 124.649 120.400 0.119 0.000 2.422 53 D HA 0.161 4.800 4.640 -0.001 0.000 0.218 53 D C -0.469 175.887 176.300 0.094 0.000 1.047 53 D CA 0.457 54.506 54.000 0.083 0.000 0.885 53 D CB 0.617 41.403 40.800 -0.023 0.000 1.035 53 D HN 0.410 nan 8.370 nan 0.000 0.502 54 L N 0.971 122.229 121.223 0.057 0.000 2.470 54 L HA 0.455 4.795 4.340 -0.001 0.000 0.268 54 L C -1.594 175.286 176.870 0.016 0.000 0.964 54 L CA -0.855 54.011 54.840 0.043 0.000 0.839 54 L CB 2.397 44.423 42.059 -0.055 0.000 1.276 54 L HN -0.289 nan 8.230 nan 0.000 0.403 55 V N 5.930 125.839 119.914 -0.008 0.000 2.604 55 V HA 0.792 4.911 4.120 -0.001 0.000 0.305 55 V C -1.277 174.667 176.094 -0.250 0.000 1.043 55 V CA -0.372 61.860 62.300 -0.113 0.000 0.888 55 V CB 2.256 34.054 31.823 -0.043 0.000 0.995 55 V HN 0.565 nan 8.190 nan 0.000 0.429 56 V N 7.368 127.063 119.914 -0.364 0.000 2.444 56 V HA 0.546 4.666 4.120 -0.001 0.000 0.294 56 V C -0.630 175.138 176.094 -0.544 0.000 1.022 56 V CA -0.486 61.596 62.300 -0.362 0.000 0.850 56 V CB 1.403 33.097 31.823 -0.216 0.000 0.992 56 V HN 0.746 nan 8.190 nan 0.000 0.426 57 F N 5.322 125.075 119.950 -0.329 0.000 2.432 57 F HA 0.638 5.164 4.527 -0.001 0.000 0.329 57 F C -2.003 173.685 175.800 -0.186 0.000 1.076 57 F CA -2.400 55.445 58.000 -0.259 0.000 1.018 57 F CB 1.661 40.435 39.000 -0.376 0.000 1.201 57 F HN 0.301 nan 8.300 nan 0.000 0.489 58 P HA 0.013 nan 4.420 nan 0.000 0.272 58 P C -0.674 176.616 177.300 -0.016 0.000 1.240 58 P CA -0.476 62.632 63.100 0.013 0.000 0.791 58 P CB 0.459 32.186 31.700 0.045 0.000 0.978 59 E N 1.080 121.243 120.200 -0.062 0.000 2.481 59 E HA -0.137 4.213 4.350 -0.001 0.000 0.263 59 E C -0.390 176.173 176.600 -0.061 0.000 0.992 59 E CA 0.264 56.566 56.400 -0.164 0.000 0.938 59 E CB -0.142 29.417 29.700 -0.235 0.000 0.933 59 E HN 0.416 nan 8.360 nan 0.000 0.453 60 Y N 0.423 120.676 120.300 -0.078 0.000 4.929 60 Y HA -0.326 4.224 4.550 -0.001 0.000 0.253 60 Y C 1.764 177.641 175.900 -0.039 0.000 0.946 60 Y CA 1.073 59.131 58.100 -0.069 0.000 1.905 60 Y CB -2.377 36.024 38.460 -0.098 0.000 1.400 60 Y HN 0.620 nan 8.280 nan 0.000 0.531 61 S N -0.874 114.875 115.700 0.081 0.000 2.474 61 S HA -0.067 4.402 4.470 -0.001 0.000 0.235 61 S C 1.744 176.350 174.600 0.009 0.000 0.997 61 S CA 1.087 59.319 58.200 0.054 0.000 0.949 61 S CB -0.051 63.091 63.200 -0.097 0.000 0.766 61 S HN 0.443 nan 8.310 nan 0.000 0.517 62 L N 1.036 122.287 121.223 0.047 0.000 2.121 62 L HA 0.297 4.636 4.340 -0.001 0.000 0.200 62 L C 2.243 179.163 176.870 0.084 0.000 1.077 62 L CA 1.700 56.591 54.840 0.084 0.000 0.766 62 L CB -0.666 41.484 42.059 0.152 0.000 0.931 62 L HN 0.140 nan 8.230 nan 0.000 0.452 63 Q N -0.025 119.830 119.800 0.092 0.000 2.408 63 Q HA 0.352 4.692 4.340 -0.001 0.000 0.205 63 Q C 0.874 176.923 176.000 0.081 0.000 0.919 63 Q CA 0.465 56.319 55.803 0.085 0.000 0.932 63 Q CB 0.231 29.031 28.738 0.104 0.000 1.058 63 Q HN 0.646 nan 8.270 nan 0.000 0.517 64 G N 1.129 109.994 108.800 0.108 0.000 2.749 64 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.242 64 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.242 64 G C -0.383 174.509 174.900 -0.014 0.000 1.364 64 G CA -0.519 44.603 45.100 0.036 0.000 0.888 64 G HN 0.232 nan 8.290 nan 0.000 0.566 65 I N 0.899 121.280 120.570 -0.314 0.000 2.352 65 I HA 0.185 4.354 4.170 -0.001 0.000 0.290 65 I C 0.826 176.687 176.117 -0.428 0.000 1.036 65 I CA -0.348 60.609 61.300 -0.572 0.000 1.336 65 I CB 1.189 38.531 38.000 -1.097 0.000 1.407 65 I HN 0.296 nan 8.210 nan 0.000 0.497 66 M N 7.220 126.732 119.600 -0.147 0.000 2.974 66 M HA 0.126 4.606 4.480 -0.001 0.000 0.301 66 M C 0.336 176.576 176.300 -0.099 0.000 1.409 66 M CA -0.072 55.196 55.300 -0.054 0.000 1.515 66 M CB -0.383 32.274 32.600 0.095 0.000 1.163 66 M HN 0.523 nan 8.290 nan 0.000 0.520 67 Y N -0.009 120.310 120.300 0.031 0.000 2.274 67 Y HA -0.180 4.370 4.550 -0.001 0.000 0.290 67 Y C 1.176 177.084 175.900 0.013 0.000 1.145 67 Y CA 0.875 58.984 58.100 0.015 0.000 1.203 67 Y CB -0.210 38.259 38.460 0.014 0.000 0.984 67 Y HN 0.488 nan 8.280 nan 0.000 0.533 68 D N 0.188 120.700 120.400 0.186 0.000 2.343 68 D HA 0.076 4.716 4.640 -0.001 0.000 0.255 68 D C -1.936 174.403 176.300 0.066 0.000 1.187 68 D CA -1.901 52.172 54.000 0.122 0.000 0.875 68 D CB 1.229 42.112 40.800 0.139 0.000 1.136 68 D HN -0.091 nan 8.370 nan 0.000 0.469 69 P HA -0.153 nan 4.420 nan 0.000 0.215 69 P C 0.906 178.221 177.300 0.024 0.000 1.153 69 P CA 1.411 64.513 63.100 0.003 0.000 0.853 69 P CB 0.104 31.799 31.700 -0.007 0.000 0.788 70 A N 0.085 122.927 122.820 0.036 0.000 1.877 70 A HA -0.251 4.068 4.320 -0.001 0.000 0.216 70 A C 2.157 179.782 177.584 0.069 0.000 1.186 70 A CA 1.817 53.880 52.037 0.044 0.000 0.620 70 A CB -1.317 17.706 19.000 0.039 0.000 0.822 70 A HN 0.187 nan 8.150 nan 0.000 0.443 71 E N -1.001 119.250 120.200 0.084 0.000 2.110 71 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 71 E C 2.047 178.712 176.600 0.110 0.000 0.988 71 E CA 1.095 57.559 56.400 0.106 0.000 0.804 71 E CB -0.252 29.534 29.700 0.143 0.000 0.745 71 E HN 0.602 nan 8.360 nan 0.000 0.458 72 M N 0.483 120.140 119.600 0.096 0.000 2.080 72 M HA -0.181 4.298 4.480 -0.001 0.000 0.260 72 M C 1.912 178.313 176.300 0.167 0.000 1.068 72 M CA 1.601 56.976 55.300 0.124 0.000 1.109 72 M CB -0.185 32.425 32.600 0.016 0.000 1.342 72 M HN 0.143 nan 8.290 nan 0.000 0.405 73 M N -0.124 119.558 119.600 0.136 0.000 2.175 73 M HA -0.120 4.359 4.480 -0.001 0.000 0.264 73 M C 1.654 178.091 176.300 0.229 0.000 1.063 73 M CA 1.481 56.898 55.300 0.195 0.000 1.119 73 M CB -1.371 31.295 32.600 0.110 0.000 1.377 73 M HN 0.322 nan 8.290 nan 0.000 0.415 74 E N -0.411 119.878 120.200 0.148 0.000 2.481 74 E HA -0.040 4.309 4.350 -0.001 0.000 0.195 74 E C 1.305 177.966 176.600 0.102 0.000 1.047 74 E CA 1.098 57.572 56.400 0.124 0.000 0.867 74 E CB 0.090 29.845 29.700 0.090 0.000 0.858 74 E HN 0.574 nan 8.360 nan 0.000 0.513 75 T N -2.792 111.825 114.554 0.104 0.000 3.043 75 T HA 0.428 4.778 4.350 -0.001 0.000 0.272 75 T C 0.639 175.375 174.700 0.060 0.000 0.990 75 T CA -0.259 61.885 62.100 0.074 0.000 0.897 75 T CB 0.515 69.431 68.868 0.079 0.000 1.111 75 T HN 0.057 nan 8.240 nan 0.000 0.529 76 A N 2.081 124.945 122.820 0.073 0.000 2.498 76 A HA 0.602 4.922 4.320 -0.001 0.000 0.239 76 A C 0.611 178.149 177.584 -0.076 0.000 1.068 76 A CA -0.306 51.744 52.037 0.023 0.000 0.766 76 A CB -0.012 19.008 19.000 0.034 0.000 1.003 76 A HN 1.024 nan 8.150 nan 0.000 0.497 77 V N -0.440 119.431 119.914 -0.071 0.000 2.850 77 V HA 0.878 4.998 4.120 -0.001 0.000 0.315 77 V C 0.457 176.490 176.094 -0.101 0.000 1.064 77 V CA -0.521 61.725 62.300 -0.090 0.000 0.979 77 V CB 1.155 32.929 31.823 -0.080 0.000 1.039 77 V HN 1.540 nan 8.190 nan 0.000 0.452 78 A N 3.369 126.130 122.820 -0.098 0.000 2.316 78 A HA 0.820 5.139 4.320 -0.001 0.000 0.284 78 A C -0.293 177.245 177.584 -0.075 0.000 1.115 78 A CA -0.613 51.376 52.037 -0.081 0.000 0.812 78 A CB 0.132 19.088 19.000 -0.073 0.000 1.064 78 A HN 0.890 nan 8.150 nan 0.000 0.489 79 I N 3.427 123.958 120.570 -0.066 0.000 2.447 79 I HA 0.314 4.484 4.170 -0.001 0.000 0.287 79 I C -1.918 174.160 176.117 -0.065 0.000 1.023 79 I CA -1.728 59.532 61.300 -0.066 0.000 1.083 79 I CB 1.938 39.902 38.000 -0.061 0.000 1.245 79 I HN 0.594 nan 8.210 nan 0.000 0.434 80 P HA 0.501 nan 4.420 nan 0.000 0.272 80 P C -0.209 177.041 177.300 -0.082 0.000 1.230 80 P CA 0.001 63.056 63.100 -0.074 0.000 0.788 80 P CB 1.445 33.102 31.700 -0.072 0.000 0.949 81 G N -0.593 108.145 108.800 -0.104 0.000 2.634 81 G HA2 0.130 4.089 3.960 -0.001 0.000 0.309 81 G HA3 0.130 4.089 3.960 -0.001 0.000 0.309 81 G C 0.334 175.147 174.900 -0.145 0.000 1.299 81 G CA -0.218 44.816 45.100 -0.110 0.000 0.798 81 G HN 0.479 nan 8.290 nan 0.000 0.490 82 E N -0.419 119.695 120.200 -0.142 0.000 2.085 82 E HA -0.169 4.181 4.350 -0.001 0.000 0.194 82 E C 1.990 178.439 176.600 -0.251 0.000 0.994 82 E CA 2.082 58.383 56.400 -0.165 0.000 0.801 82 E CB 0.063 29.684 29.700 -0.131 0.000 0.743 82 E HN 0.476 nan 8.360 nan 0.000 0.453 83 E N -0.330 119.693 120.200 -0.296 0.000 2.047 83 E HA -0.152 4.198 4.350 -0.001 0.000 0.191 83 E C 2.245 178.406 176.600 -0.731 0.000 0.987 83 E CA 1.928 58.027 56.400 -0.500 0.000 0.799 83 E CB -0.513 28.943 29.700 -0.407 0.000 0.752 83 E HN 0.460 nan 8.360 nan 0.000 0.449 84 T N -1.006 113.286 114.554 -0.436 0.000 2.833 84 T HA -0.134 4.216 4.350 -0.001 0.000 0.269 84 T C 1.654 176.174 174.700 -0.299 0.000 1.054 84 T CA 1.264 63.169 62.100 -0.325 0.000 1.135 84 T CB -0.231 68.569 68.868 -0.114 0.000 0.869 84 T HN 0.096 nan 8.240 nan 0.000 0.466 85 E N 0.757 120.798 120.200 -0.264 0.000 2.204 85 E HA 0.059 4.408 4.350 -0.001 0.000 0.194 85 E C 2.040 178.507 176.600 -0.222 0.000 0.989 85 E CA 0.871 57.153 56.400 -0.197 0.000 0.824 85 E CB -0.356 29.252 29.700 -0.154 0.000 0.756 85 E HN 0.572 nan 8.360 nan 0.000 0.477 86 I N 0.326 120.698 120.570 -0.330 0.000 2.226 86 I HA -0.260 3.910 4.170 -0.001 0.000 0.245 86 I C 1.719 177.701 176.117 -0.224 0.000 1.100 86 I CA 0.877 61.998 61.300 -0.299 0.000 1.374 86 I CB -0.172 37.594 38.000 -0.392 0.000 1.057 86 I HN 0.078 nan 8.210 nan 0.000 0.413 87 F N 0.843 120.549 119.950 -0.408 0.000 2.134 87 F HA -0.177 4.349 4.527 -0.001 0.000 0.299 87 F C 2.848 178.423 175.800 -0.375 0.000 1.097 87 F CA 1.020 58.636 58.000 -0.640 0.000 1.264 87 F CB -1.481 36.745 39.000 -1.291 0.000 1.001 87 F HN -0.029 nan 8.300 nan 0.000 0.479 88 S N -0.126 115.519 115.700 -0.091 0.000 2.370 88 S HA -0.183 4.286 4.470 -0.001 0.000 0.226 88 S C 2.126 176.697 174.600 -0.050 0.000 1.033 88 S CA 1.123 59.285 58.200 -0.064 0.000 1.011 88 S CB -0.280 62.871 63.200 -0.081 0.000 0.852 88 S HN 0.320 nan 8.310 nan 0.000 0.457 89 R N 0.890 121.353 120.500 -0.061 0.000 2.096 89 R HA -0.001 4.338 4.340 -0.001 0.000 0.235 89 R C 2.540 178.833 176.300 -0.013 0.000 1.127 89 R CA 1.194 57.268 56.100 -0.043 0.000 0.968 89 R CB -0.433 29.834 30.300 -0.055 0.000 0.861 89 R HN 0.410 nan 8.270 nan 0.000 0.440 90 A N 0.521 123.344 122.820 0.005 0.000 1.898 90 A HA -0.152 4.168 4.320 -0.001 0.000 0.216 90 A C 2.391 180.019 177.584 0.075 0.000 1.181 90 A CA 1.223 53.289 52.037 0.048 0.000 0.620 90 A CB -0.702 18.346 19.000 0.079 0.000 0.819 90 A HN 0.418 nan 8.150 nan 0.000 0.442 91 C N -0.901 118.448 119.300 0.082 0.000 2.429 91 C HA -0.086 4.374 4.460 -0.001 0.000 0.277 91 C C 2.865 177.871 174.990 0.027 0.000 1.262 91 C CA 1.087 60.157 59.018 0.086 0.000 1.733 91 C CB -1.300 26.489 27.740 0.083 0.000 2.010 91 C HN 0.582 nan 8.230 nan 0.000 0.483 92 R N 0.807 121.304 120.500 -0.005 0.000 2.081 92 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 92 R C 2.305 178.608 176.300 0.004 0.000 1.131 92 R CA 1.405 57.495 56.100 -0.018 0.000 0.960 92 R CB -0.350 29.931 30.300 -0.031 0.000 0.856 92 R HN 0.575 nan 8.270 nan 0.000 0.436 93 K N 0.495 120.904 120.400 0.014 0.000 2.026 93 K HA -0.097 4.222 4.320 -0.001 0.000 0.208 93 K C 1.850 178.470 176.600 0.032 0.000 1.048 93 K CA 1.563 57.862 56.287 0.020 0.000 0.929 93 K CB -0.063 32.450 32.500 0.021 0.000 0.713 93 K HN 0.145 nan 8.250 nan 0.000 0.439 94 A N 0.791 123.641 122.820 0.049 0.000 2.169 94 A HA -0.031 4.288 4.320 -0.001 0.000 0.212 94 A C 0.513 178.135 177.584 0.064 0.000 1.153 94 A CA 0.763 52.836 52.037 0.060 0.000 0.756 94 A CB -0.382 18.668 19.000 0.084 0.000 0.813 94 A HN 0.688 nan 8.150 nan 0.000 0.471 95 N N -1.333 117.401 118.700 0.057 0.000 2.727 95 N HA -0.145 4.594 4.740 -0.001 0.000 0.251 95 N C -0.372 175.208 175.510 0.116 0.000 1.040 95 N CA 0.930 54.018 53.050 0.063 0.000 0.712 95 N CB -1.833 36.688 38.487 0.057 0.000 0.912 95 N HN 1.052 nan 8.380 nan 0.000 0.545 96 V N -3.406 116.588 119.914 0.134 0.000 3.102 96 V HA 0.936 5.055 4.120 -0.001 0.000 0.312 96 V C 0.088 176.337 176.094 0.258 0.000 1.135 96 V CA -1.165 61.274 62.300 0.232 0.000 1.022 96 V CB 1.297 33.234 31.823 0.190 0.000 1.056 96 V HN 0.171 nan 8.190 nan 0.000 0.436 97 W N 0.573 121.903 121.300 0.050 0.000 2.375 97 W HA 0.861 5.521 4.660 -0.001 0.000 0.336 97 W C 0.600 177.137 176.519 0.030 0.000 1.160 97 W CA 0.179 57.554 57.345 0.049 0.000 1.266 97 W CB 1.430 30.902 29.460 0.020 0.000 1.195 97 W HN 1.083 nan 8.180 nan 0.000 0.599 98 G N 0.046 108.992 108.800 0.243 0.000 2.659 98 G HA2 0.631 4.590 3.960 -0.001 0.000 0.296 98 G HA3 0.631 4.590 3.960 -0.001 0.000 0.296 98 G C -2.208 172.516 174.900 -0.292 0.000 1.369 98 G CA -0.851 44.201 45.100 -0.080 0.000 0.937 98 G HN 0.266 nan 8.290 nan 0.000 0.485 99 V N 0.986 120.530 119.914 -0.616 0.000 2.448 99 V HA 0.691 4.810 4.120 -0.001 0.000 0.295 99 V C -1.009 174.601 176.094 -0.807 0.000 1.025 99 V CA -0.511 61.510 62.300 -0.466 0.000 0.859 99 V CB 0.814 32.506 31.823 -0.218 0.000 0.988 99 V HN 0.568 nan 8.190 nan 0.000 0.431 100 F N 1.684 121.563 119.950 -0.119 0.000 2.588 100 F HA 0.659 5.186 4.527 -0.001 0.000 0.314 100 F C 0.310 176.032 175.800 -0.129 0.000 1.069 100 F CA -0.707 57.142 58.000 -0.252 0.000 0.931 100 F CB 2.280 40.942 39.000 -0.563 0.000 1.260 100 F HN 0.370 nan 8.300 nan 0.000 0.465 101 S N 2.672 118.405 115.700 0.056 0.000 2.449 101 S HA 0.731 5.201 4.470 -0.001 0.000 0.310 101 S C -1.447 173.157 174.600 0.005 0.000 1.096 101 S CA -0.616 57.574 58.200 -0.018 0.000 1.095 101 S CB 0.369 63.511 63.200 -0.096 0.000 1.007 101 S HN 0.455 nan 8.310 nan 0.000 0.474 102 L N 5.638 126.827 121.223 -0.057 0.000 2.316 102 L HA 0.478 4.817 4.340 -0.001 0.000 0.280 102 L C 0.146 176.881 176.870 -0.226 0.000 1.006 102 L CA -0.281 54.514 54.840 -0.075 0.000 0.836 102 L CB 0.524 42.557 42.059 -0.044 0.000 1.221 102 L HN 0.897 nan 8.230 nan 0.000 0.418 103 T N -0.699 113.716 114.554 -0.232 0.000 3.141 103 T HA 0.673 5.023 4.350 -0.001 0.000 0.377 103 T C 0.221 174.851 174.700 -0.115 0.000 1.258 103 T CA -0.573 61.250 62.100 -0.462 0.000 1.263 103 T CB 1.274 69.892 68.868 -0.416 0.000 1.066 103 T HN 0.617 nan 8.240 nan 0.000 0.546 104 G N 0.733 109.510 108.800 -0.038 0.000 2.552 104 G HA2 0.613 4.573 3.960 -0.001 0.000 0.324 104 G HA3 0.613 4.573 3.960 -0.001 0.000 0.324 104 G C -1.160 173.699 174.900 -0.069 0.000 1.217 104 G CA -0.855 44.123 45.100 -0.204 0.000 0.989 104 G HN 0.709 nan 8.290 nan 0.000 0.490 105 E N 0.331 120.506 120.200 -0.043 0.000 2.134 105 E HA 0.242 4.591 4.350 -0.001 0.000 0.278 105 E C 0.065 176.717 176.600 0.087 0.000 0.959 105 E CA -0.554 55.857 56.400 0.019 0.000 0.783 105 E CB 0.718 30.440 29.700 0.036 0.000 1.095 105 E HN 0.329 nan 8.360 nan 0.000 0.399 106 R N 2.930 123.421 120.500 -0.015 0.000 2.523 106 R HA -0.088 4.251 4.340 -0.001 0.000 0.281 106 R C 0.727 177.104 176.300 0.127 0.000 0.969 106 R CA 0.249 56.319 56.100 -0.050 0.000 1.093 106 R CB 0.108 30.252 30.300 -0.259 0.000 0.917 106 R HN 0.517 nan 8.270 nan 0.000 0.408 107 H N 2.406 121.491 119.070 0.025 0.000 2.757 107 H HA -0.059 4.496 4.556 -0.001 0.000 0.370 107 H C 0.571 175.938 175.328 0.066 0.000 1.172 107 H CA 0.258 56.275 56.048 -0.051 0.000 1.426 107 H CB 1.006 30.608 29.762 -0.267 0.000 1.438 107 H HN 0.559 nan 8.280 nan 0.000 0.612 108 E N 1.951 122.057 120.200 -0.156 0.000 2.171 108 E HA -0.185 4.164 4.350 -0.001 0.000 0.197 108 E C 1.036 177.736 176.600 0.166 0.000 0.997 108 E CA 1.609 58.010 56.400 0.002 0.000 0.810 108 E CB 0.085 29.730 29.700 -0.092 0.000 0.738 108 E HN 0.664 nan 8.360 nan 0.000 0.467 109 E N -0.369 120.076 120.200 0.408 0.000 2.451 109 E HA 0.033 4.382 4.350 -0.001 0.000 0.194 109 E C -0.405 176.272 176.600 0.129 0.000 1.027 109 E CA -0.257 56.268 56.400 0.208 0.000 0.914 109 E CB 0.010 29.778 29.700 0.113 0.000 1.054 109 E HN 0.314 nan 8.360 nan 0.000 0.461 110 H N 2.532 121.657 119.070 0.091 0.000 3.115 110 H HA -0.036 4.520 4.556 -0.001 0.000 0.324 110 H C -1.500 173.840 175.328 0.018 0.000 1.007 110 H CA -0.645 55.427 56.048 0.039 0.000 1.385 110 H CB 0.865 30.662 29.762 0.058 0.000 1.351 110 H HN -0.027 nan 8.280 nan 0.000 0.592 111 P HA 0.120 nan 4.420 nan 0.000 0.254 111 P C 0.836 177.969 177.300 -0.279 0.000 1.620 111 P CA -0.071 62.605 63.100 -0.706 0.000 1.050 111 P CB 0.137 31.383 31.700 -0.757 0.000 1.539 112 R N 0.786 121.175 120.500 -0.184 0.000 2.148 112 R HA 0.024 4.364 4.340 -0.001 0.000 0.223 112 R C 0.210 176.407 176.300 -0.171 0.000 1.088 112 R CA 0.891 56.906 56.100 -0.142 0.000 0.985 112 R CB 0.262 30.500 30.300 -0.104 0.000 0.880 112 R HN 0.032 nan 8.270 nan 0.000 0.451 113 K N -0.379 119.865 120.400 -0.259 0.000 2.443 113 K HA 0.379 4.699 4.320 -0.001 0.000 0.251 113 K C -1.043 175.432 176.600 -0.209 0.000 0.972 113 K CA -0.586 55.483 56.287 -0.363 0.000 0.833 113 K CB 1.799 33.700 32.500 -0.998 0.000 1.317 113 K HN 0.067 nan 8.250 nan 0.000 0.441 114 A N 2.367 125.158 122.820 -0.048 0.000 2.466 114 A HA 0.378 4.697 4.320 -0.001 0.000 0.238 114 A C -2.182 175.475 177.584 0.121 0.000 1.074 114 A CA -0.672 51.418 52.037 0.087 0.000 0.774 114 A CB -0.599 18.488 19.000 0.145 0.000 1.015 114 A HN 0.303 nan 8.150 nan 0.000 0.498 115 P HA 0.284 nan 4.420 nan 0.000 0.274 115 P C -0.870 176.602 177.300 0.287 0.000 1.246 115 P CA 0.008 63.266 63.100 0.264 0.000 0.795 115 P CB 0.208 32.154 31.700 0.409 0.000 1.006 116 Y N -0.359 120.089 120.300 0.247 0.000 2.298 116 Y HA 0.270 4.820 4.550 -0.001 0.000 0.329 116 Y C 1.348 177.115 175.900 -0.222 0.000 1.293 116 Y CA 0.070 58.234 58.100 0.107 0.000 1.388 116 Y CB 0.320 38.781 38.460 0.001 0.000 1.309 116 Y HN 0.255 nan 8.280 nan 0.000 0.544 117 N N 0.773 119.359 118.700 -0.190 0.000 2.469 117 N HA 0.266 5.005 4.740 -0.001 0.000 0.253 117 N C -1.541 173.769 175.510 -0.333 0.000 0.970 117 N CA -0.069 52.608 53.050 -0.622 0.000 0.940 117 N CB 0.789 38.759 38.487 -0.862 0.000 1.128 117 N HN 0.676 nan 8.380 nan 0.000 0.503 118 T N 3.395 117.773 114.554 -0.293 0.000 2.893 118 T HA 0.524 4.874 4.350 -0.001 0.000 0.291 118 T C -0.149 174.488 174.700 -0.105 0.000 1.028 118 T CA -0.517 61.476 62.100 -0.178 0.000 0.995 118 T CB 1.407 70.192 68.868 -0.139 0.000 1.051 118 T HN 0.270 nan 8.240 nan 0.000 0.470 119 L N 2.489 123.705 121.223 -0.012 0.000 2.346 119 L HA 0.844 5.183 4.340 -0.001 0.000 0.274 119 L C -0.418 176.483 176.870 0.051 0.000 1.007 119 L CA -1.274 53.587 54.840 0.036 0.000 0.818 119 L CB 1.973 44.081 42.059 0.082 0.000 1.284 119 L HN 0.475 nan 8.230 nan 0.000 0.424 120 V N 0.760 120.719 119.914 0.076 0.000 2.680 120 V HA 0.589 4.709 4.120 -0.001 0.000 0.309 120 V C -0.865 175.299 176.094 0.116 0.000 1.052 120 V CA -0.917 61.436 62.300 0.088 0.000 0.908 120 V CB 2.080 33.967 31.823 0.107 0.000 1.001 120 V HN 0.563 nan 8.190 nan 0.000 0.431 121 L N 5.175 126.457 121.223 0.099 0.000 2.265 121 L HA 0.674 5.014 4.340 -0.001 0.000 0.289 121 L C -0.525 176.434 176.870 0.148 0.000 1.033 121 L CA -0.057 54.864 54.840 0.136 0.000 0.814 121 L CB 0.562 42.711 42.059 0.151 0.000 1.203 121 L HN 0.691 nan 8.230 nan 0.000 0.423 122 I N 4.523 125.204 120.570 0.186 0.000 2.404 122 I HA 0.329 4.499 4.170 -0.001 0.000 0.293 122 I C -0.414 175.645 176.117 -0.096 0.000 0.992 122 I CA -0.910 60.436 61.300 0.077 0.000 1.149 122 I CB 1.708 39.817 38.000 0.182 0.000 1.315 122 I HN 0.645 nan 8.210 nan 0.000 0.446 123 D N 4.807 124.919 120.400 -0.480 0.000 2.478 123 D HA 0.017 4.656 4.640 -0.001 0.000 0.269 123 D C 0.751 176.557 176.300 -0.825 0.000 1.232 123 D CA -0.550 52.649 54.000 -1.334 0.000 1.059 123 D CB 0.312 40.045 40.800 -1.778 0.000 1.104 123 D HN 0.548 nan 8.370 nan 0.000 0.566 124 N N -0.318 117.800 118.700 -0.970 0.000 2.521 124 N HA -0.114 4.625 4.740 -0.001 0.000 0.188 124 N C -0.071 175.304 175.510 -0.225 0.000 1.146 124 N CA 0.132 52.966 53.050 -0.360 0.000 0.893 124 N CB -0.431 37.974 38.487 -0.137 0.000 0.975 124 N HN 0.287 nan 8.380 nan 0.000 0.451 125 N N 0.077 118.612 118.700 -0.276 0.000 2.230 125 N HA 0.112 4.852 4.740 -0.001 0.000 0.202 125 N C 0.783 176.205 175.510 -0.147 0.000 1.119 125 N CA 0.674 53.625 53.050 -0.165 0.000 0.851 125 N CB 0.643 39.041 38.487 -0.147 0.000 0.990 125 N HN 0.492 nan 8.380 nan 0.000 0.497 126 G N 0.781 109.480 108.800 -0.169 0.000 2.143 126 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.249 126 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.249 126 G C -0.146 174.684 174.900 -0.117 0.000 0.981 126 G CA -0.112 44.918 45.100 -0.116 0.000 0.665 126 G HN 0.253 nan 8.290 nan 0.000 0.528 127 E N -0.074 120.031 120.200 -0.157 0.000 2.301 127 E HA 0.417 4.767 4.350 -0.001 0.000 0.275 127 E C 0.736 177.269 176.600 -0.110 0.000 1.030 127 E CA -0.583 55.741 56.400 -0.126 0.000 0.852 127 E CB 1.248 30.869 29.700 -0.131 0.000 1.060 127 E HN 0.401 nan 8.360 nan 0.000 0.401 128 I N 2.837 123.366 120.570 -0.069 0.000 2.436 128 I HA -0.056 4.114 4.170 -0.001 0.000 0.289 128 I C 1.247 177.338 176.117 -0.044 0.000 1.083 128 I CA -0.075 61.200 61.300 -0.040 0.000 1.372 128 I CB 0.672 38.650 38.000 -0.037 0.000 1.408 128 I HN 0.291 nan 8.210 nan 0.000 0.516 129 V N 5.063 124.967 119.914 -0.016 0.000 3.263 129 V HA 0.069 4.188 4.120 -0.001 0.000 0.248 129 V C 0.451 176.543 176.094 -0.002 0.000 1.145 129 V CA 0.695 63.003 62.300 0.013 0.000 1.107 129 V CB 0.091 31.978 31.823 0.106 0.000 0.797 129 V HN 0.792 nan 8.190 nan 0.000 0.467 130 Q N 0.412 120.202 119.800 -0.017 0.000 2.309 130 Q HA 0.434 4.774 4.340 -0.001 0.000 0.273 130 Q C -1.185 174.751 176.000 -0.108 0.000 1.040 130 Q CA -0.590 55.160 55.803 -0.089 0.000 0.834 130 Q CB 2.311 31.046 28.738 -0.005 0.000 1.345 130 Q HN 0.236 nan 8.270 nan 0.000 0.414 131 K N 3.323 123.579 120.400 -0.240 0.000 2.579 131 K HA 0.292 4.611 4.320 -0.001 0.000 0.250 131 K C -2.164 174.322 176.600 -0.190 0.000 0.952 131 K CA -0.491 55.688 56.287 -0.181 0.000 0.857 131 K CB 1.080 33.462 32.500 -0.197 0.000 1.123 131 K HN 0.590 nan 8.250 nan 0.000 0.433 132 Y N 3.485 123.714 120.300 -0.119 0.000 2.352 132 Y HA 0.458 5.007 4.550 -0.001 0.000 0.339 132 Y C -1.104 174.778 175.900 -0.031 0.000 0.992 132 Y CA -0.790 57.323 58.100 0.022 0.000 1.100 132 Y CB 1.291 39.794 38.460 0.072 0.000 1.192 132 Y HN 0.497 nan 8.280 nan 0.000 0.458 133 R N 4.908 124.867 120.500 -0.902 0.000 2.343 133 R HA 0.280 4.619 4.340 -0.001 0.000 0.320 133 R C -0.820 174.922 176.300 -0.930 0.000 0.956 133 R CA -1.096 54.574 56.100 -0.716 0.000 0.836 133 R CB 1.423 31.407 30.300 -0.527 0.000 1.151 133 R HN 0.627 nan 8.270 nan 0.000 0.450 134 K N 3.277 123.370 120.400 -0.512 0.000 2.437 134 K HA -0.080 4.240 4.320 -0.001 0.000 0.277 134 K C 0.684 177.254 176.600 -0.050 0.000 1.073 134 K CA 0.295 56.472 56.287 -0.183 0.000 1.105 134 K CB 0.384 32.875 32.500 -0.015 0.000 0.881 134 K HN 0.609 nan 8.250 nan 0.000 0.475 135 I N 4.668 125.272 120.570 0.058 0.000 2.500 135 I HA -0.124 4.046 4.170 -0.001 0.000 0.252 135 I C 0.619 176.784 176.117 0.081 0.000 1.142 135 I CA 0.823 62.174 61.300 0.085 0.000 1.451 135 I CB 0.167 38.254 38.000 0.144 0.000 1.093 135 I HN 0.548 nan 8.210 nan 0.000 0.430 136 I N 1.590 122.215 120.570 0.092 0.000 2.595 136 I HA 0.281 4.450 4.170 -0.001 0.000 0.275 136 I C -2.488 173.723 176.117 0.157 0.000 1.092 136 I CA -1.869 59.464 61.300 0.056 0.000 1.145 136 I CB 0.808 38.749 38.000 -0.098 0.000 1.276 136 I HN -0.241 nan 8.210 nan 0.000 0.497 137 P HA -0.131 nan 4.420 nan 0.000 0.268 137 P C -0.525 176.962 177.300 0.312 0.000 1.208 137 P CA -0.032 63.238 63.100 0.284 0.000 0.777 137 P CB 0.403 32.270 31.700 0.278 0.000 0.875 138 W N 4.672 126.079 121.300 0.178 0.000 1.438 138 W HA 0.218 4.877 4.660 -0.001 0.000 0.455 138 W C -0.646 175.949 176.519 0.127 0.000 0.656 138 W CA -0.245 57.184 57.345 0.140 0.000 2.049 138 W CB -0.580 28.936 29.460 0.094 0.000 1.683 138 W HN 0.247 nan 8.180 nan 0.000 0.228 139 C N 5.440 124.719 119.300 -0.035 0.000 2.657 139 C HA 0.113 4.572 4.460 -0.001 0.000 0.404 139 C C 0.293 175.080 174.990 -0.339 0.000 1.291 139 C CA -0.734 58.201 59.018 -0.139 0.000 2.218 139 C CB 0.867 28.575 27.740 -0.054 0.000 2.687 139 C HN 0.517 nan 8.230 nan 0.000 0.634 140 P HA -0.004 nan 4.420 nan 0.000 0.231 140 P C 1.369 178.593 177.300 -0.128 0.000 1.168 140 P CA 1.012 64.014 63.100 -0.163 0.000 0.779 140 P CB 0.070 31.696 31.700 -0.122 0.000 0.844 141 I N 0.662 121.119 120.570 -0.188 0.000 2.252 141 I HA -0.062 4.107 4.170 -0.001 0.000 0.245 141 I C 1.131 177.291 176.117 0.072 0.000 1.102 141 I CA 0.845 62.153 61.300 0.013 0.000 1.385 141 I CB -1.158 36.938 38.000 0.161 0.000 1.064 141 I HN 0.091 nan 8.210 nan 0.000 0.414 142 E N 0.407 120.677 120.200 0.116 0.000 2.313 142 E HA 0.264 4.613 4.350 -0.001 0.000 0.276 142 E C 0.705 177.248 176.600 -0.095 0.000 1.031 142 E CA -0.039 56.402 56.400 0.069 0.000 0.857 142 E CB 1.034 30.941 29.700 0.344 0.000 1.040 142 E HN 0.254 nan 8.360 nan 0.000 0.408 143 G N 3.295 111.882 108.800 -0.355 0.000 3.605 143 G HA2 0.054 4.014 3.960 -0.001 0.000 0.277 143 G HA3 0.054 4.014 3.960 -0.001 0.000 0.277 143 G C -0.456 174.297 174.900 -0.244 0.000 1.093 143 G CA -0.552 44.382 45.100 -0.276 0.000 0.821 143 G HN 0.445 nan 8.290 nan 0.000 0.532 144 W N -0.379 120.979 121.300 0.096 0.000 2.158 144 W HA 0.406 5.065 4.660 -0.001 0.000 0.339 144 W C 0.361 176.928 176.519 0.079 0.000 1.294 144 W CA -1.126 56.281 57.345 0.104 0.000 1.231 144 W CB 0.607 30.142 29.460 0.124 0.000 1.143 144 W HN 0.080 nan 8.180 nan 0.000 0.571 145 Y N 5.349 125.795 120.300 0.244 0.000 2.465 145 Y HA 0.094 4.643 4.550 -0.001 0.000 0.331 145 Y C -1.365 174.679 175.900 0.239 0.000 1.102 145 Y CA -1.842 56.330 58.100 0.119 0.000 1.358 145 Y CB 0.216 38.613 38.460 -0.105 0.000 1.213 145 Y HN 0.076 nan 8.280 nan 0.000 0.525 146 P HA 0.144 nan 4.420 nan 0.000 0.275 146 P C -0.115 177.401 177.300 0.361 0.000 1.228 146 P CA -0.151 63.071 63.100 0.203 0.000 0.786 146 P CB 1.204 32.935 31.700 0.051 0.000 0.927 147 G N 0.445 109.369 108.800 0.207 0.000 2.543 147 G HA2 0.499 4.458 3.960 -0.001 0.000 0.290 147 G HA3 0.499 4.458 3.960 -0.001 0.000 0.290 147 G C 0.476 175.413 174.900 0.062 0.000 1.310 147 G CA -0.382 44.768 45.100 0.083 0.000 1.025 147 G HN 0.573 nan 8.290 nan 0.000 0.502 148 G N -1.816 106.992 108.800 0.014 0.000 4.000 148 G HA2 0.411 4.370 3.960 -0.001 0.000 0.260 148 G HA3 0.411 4.370 3.960 -0.001 0.000 0.260 148 G C -0.037 174.848 174.900 -0.025 0.000 1.047 148 G CA 0.226 45.338 45.100 0.021 0.000 0.860 148 G HN 0.685 nan 8.290 nan 0.000 0.464 149 Q N 1.009 120.778 119.800 -0.051 0.000 2.391 149 Q HA 0.579 4.919 4.340 -0.001 0.000 0.279 149 Q C -0.375 175.502 176.000 -0.205 0.000 1.028 149 Q CA -0.477 55.211 55.803 -0.191 0.000 0.836 149 Q CB 1.671 30.216 28.738 -0.322 0.000 1.414 149 Q HN 0.183 nan 8.270 nan 0.000 0.397 150 T N -0.230 114.144 114.554 -0.301 0.000 2.944 150 T HA 0.811 5.161 4.350 -0.001 0.000 0.284 150 T C -0.808 173.534 174.700 -0.597 0.000 1.010 150 T CA -0.275 61.667 62.100 -0.263 0.000 1.025 150 T CB 0.751 69.531 68.868 -0.146 0.000 1.079 150 T HN 0.443 nan 8.240 nan 0.000 0.516 151 Y N -1.072 119.238 120.300 0.017 0.000 2.581 151 Y HA 0.649 5.199 4.550 -0.001 0.000 0.345 151 Y C -0.599 175.293 175.900 -0.014 0.000 1.036 151 Y CA -1.269 56.839 58.100 0.013 0.000 1.042 151 Y CB 2.303 40.786 38.460 0.039 0.000 1.289 151 Y HN 0.574 nan 8.280 nan 0.000 0.471 152 V N 1.467 121.475 119.914 0.157 0.000 2.656 152 V HA 0.667 4.787 4.120 -0.001 0.000 0.307 152 V C -0.743 175.408 176.094 0.095 0.000 1.051 152 V CA -0.666 61.687 62.300 0.088 0.000 0.893 152 V CB 1.984 33.834 31.823 0.045 0.000 0.999 152 V HN 0.837 nan 8.190 nan 0.000 0.426 153 S N 2.140 117.885 115.700 0.075 0.000 2.568 153 S HA 0.478 4.947 4.470 -0.001 0.000 0.293 153 S C -0.809 173.826 174.600 0.058 0.000 1.089 153 S CA -0.843 57.407 58.200 0.083 0.000 0.945 153 S CB 1.884 65.152 63.200 0.113 0.000 1.077 153 S HN 0.712 nan 8.310 nan 0.000 0.485 154 E N 1.745 121.990 120.200 0.074 0.000 2.328 154 E HA 0.280 4.630 4.350 -0.001 0.000 0.265 154 E C 0.520 177.133 176.600 0.022 0.000 1.057 154 E CA 0.008 56.435 56.400 0.046 0.000 0.916 154 E CB 0.775 30.522 29.700 0.079 0.000 0.993 154 E HN 0.697 nan 8.360 nan 0.000 0.446 155 G N 3.856 112.527 108.800 -0.215 0.000 2.671 155 G HA2 0.418 4.378 3.960 -0.001 0.000 0.275 155 G HA3 0.418 4.378 3.960 -0.001 0.000 0.275 155 G C -2.508 171.721 174.900 -1.119 0.000 1.368 155 G CA -1.259 43.413 45.100 -0.713 0.000 1.044 155 G HN 0.254 nan 8.290 nan 0.000 0.543 156 P HA 0.162 nan 4.420 nan 0.000 0.265 156 P C -0.238 176.794 177.300 -0.447 0.000 1.193 156 P CA 0.346 62.795 63.100 -1.084 0.000 0.765 156 P CB 0.498 31.630 31.700 -0.947 0.000 0.823 157 K N 2.232 122.503 120.400 -0.216 0.000 3.274 157 K HA -0.240 4.080 4.320 -0.001 0.000 0.300 157 K C 1.024 177.565 176.600 -0.098 0.000 1.230 157 K CA 0.790 57.013 56.287 -0.107 0.000 0.884 157 K CB -2.289 30.155 32.500 -0.094 0.000 1.242 157 K HN 0.941 nan 8.250 nan 0.000 0.467 158 G N 0.550 109.277 108.800 -0.123 0.000 2.159 158 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.256 158 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.256 158 G C 0.122 174.966 174.900 -0.093 0.000 0.977 158 G CA 0.451 45.502 45.100 -0.081 0.000 0.652 158 G HN 0.394 nan 8.290 nan 0.000 0.531 159 M N 1.182 120.697 119.600 -0.141 0.000 2.238 159 M HA 0.360 4.840 4.480 -0.001 0.000 0.350 159 M C 0.587 176.829 176.300 -0.096 0.000 1.321 159 M CA 0.293 55.531 55.300 -0.104 0.000 1.097 159 M CB 0.209 32.736 32.600 -0.121 0.000 1.713 159 M HN 0.135 nan 8.290 nan 0.000 0.455 160 K N 6.242 126.618 120.400 -0.041 0.000 2.297 160 K HA 0.452 4.772 4.320 -0.001 0.000 0.286 160 K C -0.986 175.606 176.600 -0.014 0.000 1.053 160 K CA -0.011 56.262 56.287 -0.023 0.000 0.940 160 K CB 0.729 33.226 32.500 -0.006 0.000 1.019 160 K HN 0.665 nan 8.250 nan 0.000 0.475 161 I N 1.467 122.029 120.570 -0.013 0.000 2.509 161 I HA 0.203 4.372 4.170 -0.001 0.000 0.293 161 I C -0.402 175.718 176.117 0.005 0.000 1.020 161 I CA -0.615 60.679 61.300 -0.010 0.000 1.088 161 I CB 2.267 40.248 38.000 -0.033 0.000 1.267 161 I HN 0.492 nan 8.210 nan 0.000 0.430 162 S N 6.022 121.714 115.700 -0.014 0.000 2.513 162 S HA 0.680 5.149 4.470 -0.001 0.000 0.299 162 S C -0.578 173.952 174.600 -0.116 0.000 1.087 162 S CA -0.675 57.496 58.200 -0.048 0.000 1.012 162 S CB 1.885 65.042 63.200 -0.072 0.000 1.044 162 S HN 0.326 nan 8.310 nan 0.000 0.485 163 L N 3.890 125.006 121.223 -0.180 0.000 2.317 163 L HA 0.720 5.059 4.340 -0.001 0.000 0.281 163 L C -0.267 176.219 176.870 -0.640 0.000 1.024 163 L CA -0.727 53.950 54.840 -0.271 0.000 0.810 163 L CB 0.963 42.951 42.059 -0.118 0.000 1.240 163 L HN 0.657 nan 8.230 nan 0.000 0.427 164 I N -0.100 120.153 120.570 -0.528 0.000 3.074 164 I HA 0.684 4.854 4.170 -0.001 0.000 0.310 164 I C -1.050 174.947 176.117 -0.200 0.000 1.153 164 I CA -0.829 60.118 61.300 -0.589 0.000 0.993 164 I CB 2.464 40.109 38.000 -0.590 0.000 1.237 164 I HN 0.459 nan 8.210 nan 0.000 0.443 168 D N 0.702 121.298 120.400 0.328 0.000 2.170 168 D HA -0.124 4.515 4.640 -0.001 0.000 0.193 168 D C 1.921 178.431 176.300 0.350 0.000 1.004 168 D CA 1.866 56.041 54.000 0.292 0.000 0.860 168 D CB -0.562 40.307 40.800 0.115 0.000 0.931 168 D HN 0.434 nan 8.370 nan 0.000 0.448 169 G N 0.369 109.335 108.800 0.277 0.000 2.559 169 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.216 169 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.216 169 G C 1.437 176.720 174.900 0.639 0.000 1.126 169 G CA 0.108 45.469 45.100 0.435 0.000 0.778 169 G HN 0.219 nan 8.290 nan 0.000 0.543 170 N N -0.220 118.729 118.700 0.415 0.000 2.520 170 N HA -0.030 4.709 4.740 -0.001 0.000 0.185 170 N C -0.484 174.939 175.510 -0.145 0.000 1.068 170 N CA 0.553 53.651 53.050 0.080 0.000 0.911 170 N CB 0.022 38.435 38.487 -0.124 0.000 0.961 170 N HN 0.383 nan 8.380 nan 0.000 0.446 171 Y N 0.093 120.602 120.300 0.347 0.000 2.491 171 Y HA 0.301 4.851 4.550 -0.001 0.000 0.334 171 Y C -1.575 174.568 175.900 0.405 0.000 0.969 171 Y CA -2.186 56.100 58.100 0.309 0.000 1.241 171 Y CB 1.643 40.265 38.460 0.271 0.000 1.105 171 Y HN -0.073 nan 8.280 nan 0.000 0.503 172 P HA -0.190 nan 4.420 nan 0.000 0.218 172 P C 0.891 178.457 177.300 0.443 0.000 1.146 172 P CA 1.460 64.808 63.100 0.414 0.000 0.813 172 P CB 0.438 32.254 31.700 0.192 0.000 0.778 173 E N -0.742 119.712 120.200 0.424 0.000 2.130 173 E HA -0.182 4.168 4.350 -0.001 0.000 0.196 173 E C 1.925 178.687 176.600 0.271 0.000 0.998 173 E CA 0.873 57.487 56.400 0.356 0.000 0.806 173 E CB -0.986 29.006 29.700 0.486 0.000 0.738 173 E HN 0.282 nan 8.360 nan 0.000 0.459 174 I N -0.744 119.988 120.570 0.270 0.000 2.315 174 I HA -0.219 3.950 4.170 -0.001 0.000 0.248 174 I C 1.287 177.433 176.117 0.049 0.000 1.117 174 I CA 1.044 62.397 61.300 0.088 0.000 1.404 174 I CB 0.042 38.030 38.000 -0.020 0.000 1.071 174 I HN 0.189 nan 8.210 nan 0.000 0.419 175 W N 0.677 122.027 121.300 0.083 0.000 2.358 175 W HA -0.173 4.486 4.660 -0.001 0.000 0.303 175 W C 2.654 179.192 176.519 0.032 0.000 1.208 175 W CA 1.095 58.471 57.345 0.051 0.000 1.274 175 W CB -0.688 28.811 29.460 0.064 0.000 1.138 175 W HN 0.035 nan 8.180 nan 0.000 0.515 176 R N 1.049 121.714 120.500 0.275 0.000 2.081 176 R HA -0.174 4.165 4.340 -0.001 0.000 0.235 176 R C 1.757 178.105 176.300 0.080 0.000 1.131 176 R CA 2.253 58.438 56.100 0.142 0.000 0.960 176 R CB -1.068 29.292 30.300 0.100 0.000 0.856 176 R HN 0.092 nan 8.270 nan 0.000 0.436 177 D N -0.796 119.643 120.400 0.065 0.000 2.104 177 D HA -0.163 4.477 4.640 -0.001 0.000 0.194 177 D C 1.603 177.901 176.300 -0.003 0.000 0.994 177 D CA 1.685 55.690 54.000 0.009 0.000 0.830 177 D CB -0.276 40.520 40.800 -0.007 0.000 0.959 177 D HN 0.321 nan 8.370 nan 0.000 0.452 178 C N 0.254 119.555 119.300 0.002 0.000 2.432 178 C HA 0.051 4.511 4.460 -0.001 0.000 0.277 178 C C 2.911 177.912 174.990 0.018 0.000 1.249 178 C CA 0.906 59.916 59.018 -0.012 0.000 1.725 178 C CB -1.269 26.449 27.740 -0.036 0.000 2.028 178 C HN 0.458 nan 8.230 nan 0.000 0.477 179 A N 0.131 122.984 122.820 0.054 0.000 1.908 179 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 179 A C 2.127 179.723 177.584 0.019 0.000 1.181 179 A CA 1.769 53.833 52.037 0.045 0.000 0.627 179 A CB -0.472 18.569 19.000 0.068 0.000 0.818 179 A HN 0.514 nan 8.150 nan 0.000 0.445 180 M N -0.494 119.116 119.600 0.016 0.000 2.476 180 M HA -0.022 4.457 4.480 -0.001 0.000 0.262 180 M C 1.443 177.738 176.300 -0.008 0.000 1.079 180 M CA 1.165 56.465 55.300 0.001 0.000 1.104 180 M CB -0.859 31.738 32.600 -0.006 0.000 1.409 180 M HN 0.388 nan 8.290 nan 0.000 0.467 181 K N -0.523 119.872 120.400 -0.009 0.000 2.459 181 K HA 0.155 4.474 4.320 -0.001 0.000 0.193 181 K C 1.092 177.691 176.600 -0.002 0.000 1.030 181 K CA 0.631 56.912 56.287 -0.011 0.000 1.026 181 K CB 0.244 32.733 32.500 -0.020 0.000 0.809 181 K HN 0.508 nan 8.250 nan 0.000 0.504 182 G N 0.629 109.429 108.800 -0.001 0.000 2.192 182 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.193 182 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.193 182 G C 0.145 175.045 174.900 0.000 0.000 0.999 182 G CA -0.225 44.874 45.100 -0.003 0.000 0.659 182 G HN 0.378 nan 8.290 nan 0.000 0.503 183 A N 0.137 122.962 122.820 0.009 0.000 2.540 183 A HA 0.564 4.884 4.320 -0.001 0.000 0.239 183 A C 1.030 178.626 177.584 0.020 0.000 1.061 183 A CA 1.420 53.468 52.037 0.018 0.000 0.758 183 A CB 0.206 19.222 19.000 0.027 0.000 0.991 183 A HN 0.508 nan 8.150 nan 0.000 0.502 184 E N 0.352 120.571 120.200 0.032 0.000 2.290 184 E HA 0.139 4.489 4.350 -0.001 0.000 0.197 184 E C -0.394 176.303 176.600 0.161 0.000 0.948 184 E CA 0.067 56.501 56.400 0.056 0.000 0.895 184 E CB 0.372 30.106 29.700 0.057 0.000 0.865 184 E HN 0.524 nan 8.360 nan 0.000 0.486 185 L N 1.366 122.672 121.223 0.138 0.000 2.376 185 L HA 0.441 4.781 4.340 -0.001 0.000 0.275 185 L C -1.392 175.537 176.870 0.098 0.000 0.987 185 L CA -0.483 54.452 54.840 0.159 0.000 0.828 185 L CB 1.361 43.471 42.059 0.085 0.000 1.249 185 L HN -0.112 nan 8.230 nan 0.000 0.409 186 I N 5.767 126.423 120.570 0.142 0.000 2.339 186 I HA 0.393 4.562 4.170 -0.001 0.000 0.290 186 I C -0.616 175.545 176.117 0.074 0.000 0.994 186 I CA -0.869 60.484 61.300 0.088 0.000 1.191 186 I CB 1.774 39.873 38.000 0.165 0.000 1.343 186 I HN 0.267 nan 8.210 nan 0.000 0.458 187 V N 7.246 127.145 119.914 -0.025 0.000 2.350 187 V HA 0.361 4.481 4.120 -0.001 0.000 0.276 187 V C 0.239 176.278 176.094 -0.092 0.000 1.028 187 V CA -0.606 61.672 62.300 -0.036 0.000 0.860 187 V CB 1.274 33.063 31.823 -0.056 0.000 0.990 187 V HN 0.656 nan 8.190 nan 0.000 0.453 188 R N 4.315 124.790 120.500 -0.041 0.000 2.239 188 R HA 0.495 4.834 4.340 -0.001 0.000 0.332 188 R C -1.145 175.150 176.300 -0.007 0.000 0.988 188 R CA -0.365 55.701 56.100 -0.056 0.000 0.859 188 R CB 0.752 31.071 30.300 0.033 0.000 1.148 188 R HN 0.740 nan 8.270 nan 0.000 0.482 189 C N 4.729 124.009 119.300 -0.035 0.000 2.330 189 C HA 0.440 4.900 4.460 -0.001 0.000 0.344 189 C C -0.311 174.670 174.990 -0.015 0.000 1.273 189 C CA -0.427 58.573 59.018 -0.030 0.000 1.879 189 C CB 0.844 28.550 27.740 -0.057 0.000 2.376 189 C HN 0.835 nan 8.230 nan 0.000 0.534 190 Q N 1.760 121.560 119.800 -0.001 0.000 2.462 190 Q HA 0.629 4.968 4.340 -0.001 0.000 0.285 190 Q C -0.746 175.246 176.000 -0.013 0.000 1.035 190 Q CA -0.679 55.128 55.803 0.006 0.000 0.799 190 Q CB 1.922 30.720 28.738 0.100 0.000 1.452 190 Q HN 0.724 nan 8.270 nan 0.000 0.404 191 G N 1.413 110.208 108.800 -0.009 0.000 4.662 191 G HA2 0.294 4.253 3.960 -0.001 0.000 0.328 191 G HA3 0.294 4.253 3.960 -0.001 0.000 0.328 191 G C -1.583 173.321 174.900 0.006 0.000 1.451 191 G CA -0.239 44.855 45.100 -0.009 0.000 1.154 191 G HN 0.526 nan 8.290 nan 0.000 0.547 192 Y N 3.858 124.050 120.300 -0.181 0.000 2.425 192 Y HA 0.337 4.886 4.550 -0.001 0.000 0.347 192 Y C 0.989 176.487 175.900 -0.670 0.000 0.976 192 Y CA -1.405 56.434 58.100 -0.435 0.000 1.190 192 Y CB 0.934 39.136 38.460 -0.429 0.000 1.136 192 Y HN 0.393 nan 8.280 nan 0.000 0.517 193 M N 3.834 123.259 119.600 -0.292 0.000 2.250 193 M HA 0.245 4.724 4.480 -0.001 0.000 0.344 193 M C -1.221 175.177 176.300 0.163 0.000 1.150 193 M CA -0.453 54.638 55.300 -0.347 0.000 1.147 193 M CB -0.019 32.112 32.600 -0.783 0.000 1.498 193 M HN 0.455 nan 8.290 nan 0.000 0.461 194 Y N 3.009 123.474 120.300 0.275 0.000 2.788 194 Y HA 0.074 4.624 4.550 -0.001 0.000 0.341 194 Y C -1.050 174.995 175.900 0.243 0.000 1.258 194 Y CA -0.329 57.978 58.100 0.345 0.000 1.503 194 Y CB -0.278 38.335 38.460 0.255 0.000 1.325 194 Y HN 0.572 nan 8.280 nan 0.000 0.614 195 P HA 0.035 nan 4.420 nan 0.000 0.226 195 P C 0.110 177.556 177.300 0.243 0.000 1.161 195 P CA 0.902 64.222 63.100 0.367 0.000 0.804 195 P CB 0.252 32.092 31.700 0.233 0.000 0.829 196 A N 0.862 123.789 122.820 0.178 0.000 2.916 196 A HA 0.096 4.416 4.320 -0.001 0.000 0.254 196 A C 1.942 179.228 177.584 -0.497 0.000 1.544 196 A CA -0.143 51.855 52.037 -0.065 0.000 1.224 196 A CB -1.117 17.902 19.000 0.033 0.000 1.012 196 A HN 0.093 nan 8.150 nan 0.000 0.636 197 K N 0.171 120.056 120.400 -0.860 0.000 1.985 197 K HA -0.190 4.130 4.320 -0.001 0.000 0.210 197 K C 0.896 176.943 176.600 -0.922 0.000 1.047 197 K CA 2.012 57.283 56.287 -1.692 0.000 0.932 197 K CB -0.095 31.651 32.500 -1.258 0.000 0.716 197 K HN 0.416 nan 8.250 nan 0.000 0.439 198 D N 0.397 120.479 120.400 -0.530 0.000 2.144 198 D HA -0.124 4.515 4.640 -0.001 0.000 0.200 198 D C 2.093 178.217 176.300 -0.292 0.000 0.978 198 D CA 1.104 54.886 54.000 -0.363 0.000 0.833 198 D CB -0.111 40.550 40.800 -0.232 0.000 0.961 198 D HN 0.302 nan 8.370 nan 0.000 0.470 199 Q N 0.036 119.675 119.800 -0.268 0.000 2.124 199 Q HA -0.102 4.237 4.340 -0.001 0.000 0.202 199 Q C 2.078 177.956 176.000 -0.203 0.000 0.977 199 Q CA 0.978 56.665 55.803 -0.194 0.000 0.850 199 Q CB -0.026 28.627 28.738 -0.142 0.000 0.901 199 Q HN 0.202 nan 8.270 nan 0.000 0.429 200 Q N -0.367 119.259 119.800 -0.290 0.000 2.123 200 Q HA -0.035 4.305 4.340 -0.001 0.000 0.199 200 Q C 2.268 178.199 176.000 -0.114 0.000 0.966 200 Q CA 0.862 56.540 55.803 -0.208 0.000 0.845 200 Q CB -0.291 28.291 28.738 -0.260 0.000 0.907 200 Q HN 0.274 nan 8.270 nan 0.000 0.439 201 V N 1.092 120.901 119.914 -0.174 0.000 2.287 201 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 201 V C 2.348 178.385 176.094 -0.094 0.000 1.053 201 V CA 1.969 64.204 62.300 -0.107 0.000 1.027 201 V CB -0.516 31.204 31.823 -0.173 0.000 0.646 201 V HN 0.284 nan 8.190 nan 0.000 0.447 202 M N -1.086 118.439 119.600 -0.125 0.000 2.175 202 M HA -0.152 4.327 4.480 -0.001 0.000 0.264 202 M C 2.007 178.237 176.300 -0.116 0.000 1.063 202 M CA 1.942 57.172 55.300 -0.117 0.000 1.119 202 M CB -0.372 32.155 32.600 -0.122 0.000 1.377 202 M HN 0.306 nan 8.290 nan 0.000 0.415 203 M N -0.058 119.478 119.600 -0.106 0.000 2.117 203 M HA -0.062 4.417 4.480 -0.001 0.000 0.262 203 M C 2.028 178.208 176.300 -0.201 0.000 1.065 203 M CA 2.107 57.336 55.300 -0.120 0.000 1.114 203 M CB -0.695 31.885 32.600 -0.034 0.000 1.361 203 M HN 0.341 nan 8.290 nan 0.000 0.408 204 A N -0.388 122.367 122.820 -0.110 0.000 1.933 204 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 204 A C 2.128 179.596 177.584 -0.194 0.000 1.175 204 A CA 1.940 53.887 52.037 -0.150 0.000 0.628 204 A CB -0.616 18.420 19.000 0.059 0.000 0.814 204 A HN 0.587 nan 8.150 nan 0.000 0.444 205 K N -0.181 120.148 120.400 -0.118 0.000 2.026 205 K HA -0.022 4.297 4.320 -0.001 0.000 0.208 205 K C 2.290 178.838 176.600 -0.088 0.000 1.048 205 K CA 1.158 57.394 56.287 -0.085 0.000 0.929 205 K CB -0.341 32.111 32.500 -0.081 0.000 0.713 205 K HN 0.414 nan 8.250 nan 0.000 0.439 206 A N 1.113 123.852 122.820 -0.134 0.000 1.933 206 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 206 A C 2.084 179.595 177.584 -0.121 0.000 1.175 206 A CA 1.369 53.349 52.037 -0.095 0.000 0.628 206 A CB -0.306 18.619 19.000 -0.125 0.000 0.814 206 A HN 0.131 nan 8.150 nan 0.000 0.444 207 M N -0.687 118.683 119.600 -0.384 0.000 2.288 207 M HA 0.039 4.519 4.480 -0.001 0.000 0.266 207 M C 2.476 178.594 176.300 -0.304 0.000 1.072 207 M CA 1.203 56.144 55.300 -0.600 0.000 1.132 207 M CB -1.468 30.126 32.600 -1.677 0.000 1.386 207 M HN 0.472 nan 8.290 nan 0.000 0.432 208 A N 0.402 123.113 122.820 -0.182 0.000 1.883 208 A HA -0.230 4.090 4.320 -0.001 0.000 0.217 208 A C 2.136 179.788 177.584 0.114 0.000 1.186 208 A CA 1.565 53.612 52.037 0.016 0.000 0.624 208 A CB -1.320 17.713 19.000 0.054 0.000 0.822 208 A HN 0.746 nan 8.150 nan 0.000 0.444 209 W N 0.653 121.927 121.300 -0.042 0.000 2.333 209 W HA -0.198 4.462 4.660 -0.001 0.000 0.316 209 W C 2.270 178.854 176.519 0.108 0.000 1.215 209 W CA 2.250 59.617 57.345 0.036 0.000 1.278 209 W CB -0.405 29.049 29.460 -0.011 0.000 1.154 209 W HN 0.411 nan 8.180 nan 0.000 0.486 210 A N 0.750 123.576 122.820 0.009 0.000 2.019 210 A HA -0.191 4.128 4.320 -0.001 0.000 0.219 210 A C 1.541 179.085 177.584 -0.067 0.000 1.164 210 A CA 1.586 53.510 52.037 -0.189 0.000 0.644 210 A CB -0.844 18.098 19.000 -0.097 0.000 0.805 210 A HN 0.472 nan 8.150 nan 0.000 0.449 211 N N -0.346 118.352 118.700 -0.003 0.000 2.204 211 N HA 0.035 4.775 4.740 -0.001 0.000 0.219 211 N C -0.732 174.790 175.510 0.020 0.000 1.151 211 N CA 0.215 53.288 53.050 0.039 0.000 0.867 211 N CB 0.016 38.559 38.487 0.093 0.000 1.043 211 N HN 0.524 nan 8.380 nan 0.000 0.516 212 N N 0.562 119.259 118.700 -0.005 0.000 2.725 212 N HA -0.172 4.567 4.740 -0.001 0.000 0.251 212 N C -0.657 174.814 175.510 -0.064 0.000 1.031 212 N CA 0.647 53.662 53.050 -0.057 0.000 0.720 212 N CB -1.584 36.808 38.487 -0.158 0.000 0.930 212 N HN 0.492 nan 8.380 nan 0.000 0.543 213 C N -2.391 116.929 119.300 0.032 0.000 2.797 213 C HA 0.671 5.130 4.460 -0.001 0.000 0.306 213 C C 0.165 175.216 174.990 0.102 0.000 1.207 213 C CA -1.683 57.354 59.018 0.032 0.000 1.507 213 C CB 0.461 28.258 27.740 0.095 0.000 2.028 213 C HN 0.215 nan 8.230 nan 0.000 0.475 214 Y N 1.202 121.619 120.300 0.195 0.000 2.480 214 Y HA 0.497 5.047 4.550 -0.001 0.000 0.338 214 Y C 0.716 176.698 175.900 0.137 0.000 1.220 214 Y CA 0.196 58.391 58.100 0.158 0.000 1.430 214 Y CB 0.516 39.046 38.460 0.117 0.000 1.311 214 Y HN 0.632 nan 8.280 nan 0.000 0.575 215 V N 2.139 122.231 119.914 0.296 0.000 2.638 215 V HA 0.775 4.894 4.120 -0.001 0.000 0.306 215 V C -0.630 175.566 176.094 0.169 0.000 1.052 215 V CA -1.139 61.313 62.300 0.254 0.000 0.885 215 V CB 1.689 33.669 31.823 0.261 0.000 0.999 215 V HN 0.845 nan 8.190 nan 0.000 0.424 216 A N 4.411 127.311 122.820 0.133 0.000 2.319 216 A HA 0.862 5.182 4.320 -0.001 0.000 0.310 216 A C -0.985 176.642 177.584 0.073 0.000 1.152 216 A CA -0.523 51.553 52.037 0.064 0.000 0.783 216 A CB 1.511 20.512 19.000 0.001 0.000 1.184 216 A HN 0.684 nan 8.150 nan 0.000 0.474 217 V N 1.953 121.911 119.914 0.074 0.000 2.384 217 V HA 0.686 4.806 4.120 -0.001 0.000 0.287 217 V C 0.390 176.505 176.094 0.035 0.000 1.020 217 V CA -0.293 62.056 62.300 0.082 0.000 0.850 217 V CB 1.397 33.300 31.823 0.134 0.000 0.987 217 V HN 1.147 nan 8.190 nan 0.000 0.436 218 A N 4.185 127.009 122.820 0.007 0.000 2.273 218 A HA 0.776 5.096 4.320 -0.001 0.000 0.315 218 A C -0.461 177.129 177.584 0.010 0.000 1.256 218 A CA -0.498 51.527 52.037 -0.020 0.000 0.851 218 A CB 0.657 19.605 19.000 -0.087 0.000 1.172 218 A HN 0.724 nan 8.150 nan 0.000 0.508 219 N N 1.368 120.083 118.700 0.026 0.000 2.314 219 N HA 0.656 5.396 4.740 -0.001 0.000 0.304 219 N C 0.011 175.528 175.510 0.012 0.000 1.073 219 N CA 0.089 53.146 53.050 0.012 0.000 0.822 219 N CB 1.847 40.335 38.487 0.002 0.000 1.280 219 N HN 0.804 nan 8.380 nan 0.000 0.489 220 A N 1.558 124.366 122.820 -0.020 0.000 2.429 220 A HA 0.606 4.926 4.320 -0.001 0.000 0.242 220 A C -0.041 177.578 177.584 0.057 0.000 1.088 220 A CA 0.301 52.328 52.037 -0.018 0.000 0.784 220 A CB -0.253 18.600 19.000 -0.245 0.000 1.038 220 A HN 0.816 nan 8.150 nan 0.000 0.501 221 A N -0.618 122.263 122.820 0.102 0.000 2.527 221 A HA 0.936 5.256 4.320 -0.001 0.000 0.293 221 A C 0.400 178.119 177.584 0.225 0.000 1.117 221 A CA 0.176 52.318 52.037 0.175 0.000 0.723 221 A CB 0.891 19.965 19.000 0.123 0.000 1.313 221 A HN 2.920 nan 8.150 nan 0.000 0.411 222 G N -1.313 107.655 108.800 0.279 0.000 2.710 222 G HA2 0.321 4.280 3.960 -0.001 0.000 0.668 222 G HA3 0.321 4.280 3.960 -0.001 0.000 0.668 222 G C -0.742 174.427 174.900 0.448 0.000 1.320 222 G CA -0.067 45.214 45.100 0.301 0.000 0.860 222 G HN 2.019 nan 8.290 nan 0.000 0.538 223 F N 1.387 121.477 119.950 0.232 0.000 2.469 223 F HA 0.639 5.165 4.527 -0.001 0.000 0.332 223 F C 0.828 176.765 175.800 0.228 0.000 1.103 223 F CA -0.530 57.602 58.000 0.220 0.000 0.979 223 F CB 1.901 40.984 39.000 0.138 0.000 1.137 223 F HN 0.560 nan 8.300 nan 0.000 0.463 224 D N 2.039 122.164 120.400 -0.459 0.000 2.440 224 D HA 0.274 4.913 4.640 -0.001 0.000 0.216 224 D C 1.288 177.259 176.300 -0.548 0.000 1.150 224 D CA 0.469 54.300 54.000 -0.281 0.000 0.832 224 D CB 0.347 41.212 40.800 0.107 0.000 0.992 224 D HN 0.906 nan 8.370 nan 0.000 0.502 225 G N -0.747 107.205 108.800 -1.413 0.000 2.254 225 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.225 225 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.225 225 G C 0.790 175.355 174.900 -0.558 0.000 1.003 225 G CA 0.252 44.894 45.100 -0.762 0.000 0.622 225 G HN 0.333 nan 8.290 nan 0.000 0.507 226 V N -1.055 118.457 119.914 -0.670 0.000 3.054 226 V HA 0.473 4.593 4.120 -0.001 0.000 0.227 226 V C 0.519 176.427 176.094 -0.311 0.000 1.252 226 V CA 0.891 62.882 62.300 -0.514 0.000 1.279 226 V CB 0.135 31.399 31.823 -0.932 0.000 1.118 226 V HN 0.226 nan 8.190 nan 0.000 0.504 227 Y N 0.250 120.494 120.300 -0.093 0.000 2.468 227 Y HA 0.689 5.238 4.550 -0.001 0.000 0.342 227 Y C 0.285 176.134 175.900 -0.085 0.000 1.021 227 Y CA -1.167 56.870 58.100 -0.104 0.000 1.079 227 Y CB 1.795 40.016 38.460 -0.397 0.000 1.226 227 Y HN 0.017 nan 8.280 nan 0.000 0.460 228 S N 2.197 118.056 115.700 0.265 0.000 2.442 228 S HA 0.540 5.009 4.470 -0.001 0.000 0.297 228 S C -1.487 173.108 174.600 -0.008 0.000 1.131 228 S CA -0.434 57.944 58.200 0.298 0.000 1.092 228 S CB -0.118 63.355 63.200 0.457 0.000 0.998 228 S HN 0.437 nan 8.310 nan 0.000 0.478 229 Y N 4.445 124.885 120.300 0.233 0.000 2.320 229 Y HA 0.335 4.885 4.550 -0.001 0.000 0.334 229 Y C 0.752 176.607 175.900 -0.074 0.000 1.055 229 Y CA -1.098 56.979 58.100 -0.038 0.000 1.143 229 Y CB 0.636 39.061 38.460 -0.059 0.000 1.193 229 Y HN 0.781 nan 8.280 nan 0.000 0.477 230 F N -0.106 119.788 119.950 -0.093 0.000 2.732 230 F HA 0.507 5.033 4.527 -0.001 0.000 0.303 230 F C 1.133 176.960 175.800 0.046 0.000 1.110 230 F CA -0.512 57.312 58.000 -0.293 0.000 1.355 230 F CB -0.874 37.563 39.000 -0.939 0.000 1.081 230 F HN 0.674 nan 8.300 nan 0.000 0.565 231 G N 1.283 110.157 108.800 0.123 0.000 2.550 231 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.277 231 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.277 231 G C 0.163 175.268 174.900 0.341 0.000 1.190 231 G CA 0.405 45.613 45.100 0.180 0.000 0.971 231 G HN 0.820 nan 8.290 nan 0.000 0.559 232 H N -0.457 118.702 119.070 0.149 0.000 2.839 232 H HA -0.156 4.400 4.556 -0.001 0.000 0.298 232 H C 0.997 176.385 175.328 0.100 0.000 1.224 232 H CA 0.795 56.918 56.048 0.126 0.000 1.144 232 H CB -1.875 27.974 29.762 0.146 0.000 1.372 232 H HN 0.781 nan 8.280 nan 0.000 0.408 233 S N 0.012 115.780 115.700 0.113 0.000 2.554 233 S HA 0.380 4.849 4.470 -0.001 0.000 0.290 233 S C 0.794 175.427 174.600 0.055 0.000 1.309 233 S CA 0.476 58.717 58.200 0.069 0.000 1.047 233 S CB 1.388 64.602 63.200 0.023 0.000 0.828 233 S HN 0.662 nan 8.310 nan 0.000 0.509 234 A N 2.239 125.089 122.820 0.050 0.000 2.608 234 A HA 0.746 5.065 4.320 -0.001 0.000 0.292 234 A C -1.438 176.160 177.584 0.023 0.000 1.066 234 A CA -0.772 51.285 52.037 0.033 0.000 0.676 234 A CB 1.046 20.077 19.000 0.052 0.000 1.277 234 A HN 0.673 nan 8.150 nan 0.000 0.413 235 I N 1.868 122.437 120.570 -0.003 0.000 2.466 235 I HA 0.473 4.643 4.170 -0.001 0.000 0.289 235 I C -1.094 175.024 176.117 0.001 0.000 1.026 235 I CA -0.558 60.742 61.300 -0.001 0.000 1.078 235 I CB 1.810 39.788 38.000 -0.037 0.000 1.249 235 I HN 0.384 nan 8.210 nan 0.000 0.429 236 I N 4.347 124.949 120.570 0.054 0.000 2.465 236 I HA 0.438 4.607 4.170 -0.001 0.000 0.291 236 I C 0.717 176.917 176.117 0.138 0.000 1.014 236 I CA -0.391 60.944 61.300 0.058 0.000 1.093 236 I CB 1.407 39.440 38.000 0.055 0.000 1.267 236 I HN 0.619 nan 8.210 nan 0.000 0.431 237 G N 3.945 112.793 108.800 0.080 0.000 2.636 237 G HA2 0.198 4.157 3.960 -0.001 0.000 0.246 237 G HA3 0.198 4.157 3.960 -0.001 0.000 0.246 237 G C 0.514 175.379 174.900 -0.058 0.000 1.216 237 G CA -0.376 44.758 45.100 0.057 0.000 0.854 237 G HN 0.657 nan 8.290 nan 0.000 0.572 238 F N -0.430 119.437 119.950 -0.138 0.000 2.699 238 F HA 0.077 4.604 4.527 -0.001 0.000 0.298 238 F C 1.419 177.192 175.800 -0.045 0.000 1.154 238 F CA 0.358 58.239 58.000 -0.198 0.000 1.457 238 F CB -0.102 38.622 39.000 -0.460 0.000 1.106 238 F HN 0.311 nan 8.300 nan 0.000 0.585 239 D N -0.654 119.584 120.400 -0.270 0.000 2.342 239 D HA 0.219 4.858 4.640 -0.001 0.000 0.221 239 D C 1.855 178.319 176.300 0.272 0.000 1.101 239 D CA 0.291 54.330 54.000 0.066 0.000 0.837 239 D CB -0.162 40.581 40.800 -0.096 0.000 0.938 239 D HN 0.422 nan 8.370 nan 0.000 0.508 240 G N 0.531 109.444 108.800 0.188 0.000 2.176 240 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.253 240 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.253 240 G C 0.236 175.134 174.900 -0.002 0.000 0.979 240 G CA -0.147 45.037 45.100 0.140 0.000 0.641 240 G HN 0.455 nan 8.290 nan 0.000 0.530 241 R N 1.207 121.689 120.500 -0.032 0.000 2.254 241 R HA 0.469 4.808 4.340 -0.001 0.000 0.318 241 R C 0.133 176.398 176.300 -0.058 0.000 1.031 241 R CA -0.191 55.872 56.100 -0.061 0.000 0.905 241 R CB 0.745 31.001 30.300 -0.072 0.000 1.050 241 R HN 0.161 nan 8.270 nan 0.000 0.456 242 T N 3.935 118.450 114.554 -0.066 0.000 2.934 242 T HA -0.006 4.343 4.350 -0.001 0.000 0.306 242 T C 1.690 176.318 174.700 -0.120 0.000 1.042 242 T CA 0.150 62.203 62.100 -0.078 0.000 1.145 242 T CB 0.487 69.307 68.868 -0.079 0.000 0.982 242 T HN 0.426 nan 8.240 nan 0.000 0.544 243 L N 2.137 123.275 121.223 -0.142 0.000 2.071 243 L HA 0.328 4.667 4.340 -0.001 0.000 0.201 243 L C 1.482 177.962 176.870 -0.650 0.000 1.076 243 L CA 0.807 55.504 54.840 -0.239 0.000 0.755 243 L CB -0.195 41.804 42.059 -0.099 0.000 0.915 243 L HN 0.773 nan 8.230 nan 0.000 0.445 244 G N -0.963 107.541 108.800 -0.493 0.000 2.718 244 G HA2 0.526 4.485 3.960 -0.001 0.000 0.295 244 G HA3 0.526 4.485 3.960 -0.001 0.000 0.295 244 G C -1.951 172.858 174.900 -0.153 0.000 1.421 244 G CA -0.262 44.548 45.100 -0.483 0.000 0.902 244 G HN -0.065 nan 8.290 nan 0.000 0.501 245 E N -0.012 120.134 120.200 -0.090 0.000 2.314 245 E HA 0.530 4.879 4.350 -0.001 0.000 0.272 245 E C -0.563 176.008 176.600 -0.048 0.000 0.884 245 E CA -0.683 55.697 56.400 -0.033 0.000 0.753 245 E CB 2.014 31.716 29.700 0.004 0.000 1.213 245 E HN 0.582 nan 8.360 nan 0.000 0.432 246 C N 2.448 121.706 119.300 -0.071 0.000 2.422 246 C HA 0.663 5.122 4.460 -0.001 0.000 0.364 246 C C 1.261 176.031 174.990 -0.367 0.000 1.251 246 C CA -0.165 58.776 59.018 -0.128 0.000 2.441 246 C CB 0.586 28.282 27.740 -0.075 0.000 2.393 246 C HN 0.872 nan 8.230 nan 0.000 0.606 247 G N 0.413 109.020 108.800 -0.321 0.000 2.666 247 G HA2 0.314 4.274 3.960 -0.001 0.000 0.207 247 G HA3 0.314 4.274 3.960 -0.001 0.000 0.207 247 G C 0.123 174.837 174.900 -0.309 0.000 1.481 247 G CA -0.076 44.743 45.100 -0.469 0.000 1.071 247 G HN 0.759 nan 8.290 nan 0.000 0.572 248 E N 0.556 120.739 120.200 -0.029 0.000 2.465 248 E HA 0.096 4.446 4.350 -0.001 0.000 0.191 248 E C 0.466 177.136 176.600 0.116 0.000 1.053 248 E CA -0.152 56.334 56.400 0.145 0.000 0.869 248 E CB 0.229 30.093 29.700 0.273 0.000 0.977 248 E HN 0.543 nan 8.360 nan 0.000 0.483 249 E N 1.509 121.742 120.200 0.055 0.000 2.373 249 E HA 0.022 4.371 4.350 -0.001 0.000 0.267 249 E C -0.448 176.185 176.600 0.055 0.000 1.032 249 E CA -0.055 56.379 56.400 0.056 0.000 0.889 249 E CB 0.628 30.347 29.700 0.031 0.000 0.984 249 E HN 0.096 nan 8.360 nan 0.000 0.425 250 E N 2.814 123.048 120.200 0.057 0.000 2.415 250 E HA -0.022 4.328 4.350 -0.001 0.000 0.263 250 E C 0.217 176.824 176.600 0.011 0.000 0.995 250 E CA 0.049 56.468 56.400 0.033 0.000 0.915 250 E CB 0.193 29.909 29.700 0.027 0.000 0.951 250 E HN 0.388 nan 8.360 nan 0.000 0.449 251 M N -0.050 119.549 119.600 -0.002 0.000 2.818 251 M HA -0.155 4.325 4.480 -0.001 0.000 0.194 251 M C 0.445 176.759 176.300 0.024 0.000 0.586 251 M CA 0.999 56.305 55.300 0.010 0.000 0.664 251 M CB -2.785 29.811 32.600 -0.006 0.000 2.418 251 M HN 0.685 nan 8.290 nan 0.000 0.517 252 G N 1.031 109.843 108.800 0.020 0.000 2.559 252 G HA2 0.459 4.418 3.960 -0.001 0.000 0.235 252 G HA3 0.459 4.418 3.960 -0.001 0.000 0.235 252 G C 0.040 174.947 174.900 0.012 0.000 1.266 252 G CA -0.334 44.774 45.100 0.013 0.000 0.847 252 G HN 0.469 nan 8.290 nan 0.000 0.583 253 I N 0.518 121.095 120.570 0.013 0.000 2.647 253 I HA 0.309 4.478 4.170 -0.001 0.000 0.295 253 I C -0.498 175.642 176.117 0.038 0.000 1.078 253 I CA -0.765 60.541 61.300 0.011 0.000 1.048 253 I CB 2.386 40.392 38.000 0.011 0.000 1.239 253 I HN 0.288 nan 8.210 nan 0.000 0.421 254 Q N 3.747 123.576 119.800 0.049 0.000 2.399 254 Q HA 0.529 4.869 4.340 -0.001 0.000 0.276 254 Q C -1.804 174.289 176.000 0.156 0.000 1.098 254 Q CA -0.801 55.065 55.803 0.106 0.000 0.827 254 Q CB 3.437 32.222 28.738 0.078 0.000 1.386 254 Q HN 0.561 nan 8.270 nan 0.000 0.443 255 Y N -0.292 120.038 120.300 0.051 0.000 2.441 255 Y HA 0.641 5.190 4.550 -0.001 0.000 0.334 255 Y C -1.838 174.096 175.900 0.056 0.000 1.061 255 Y CA -0.442 57.665 58.100 0.012 0.000 1.032 255 Y CB 1.518 39.961 38.460 -0.029 0.000 1.266 255 Y HN 0.692 nan 8.280 nan 0.000 0.441 256 A N 4.749 127.139 122.820 -0.718 0.000 2.594 256 A HA 0.652 4.972 4.320 -0.001 0.000 0.291 256 A C -1.827 175.343 177.584 -0.691 0.000 1.105 256 A CA -1.018 50.723 52.037 -0.494 0.000 0.694 256 A CB 1.907 20.828 19.000 -0.131 0.000 1.291 256 A HN 0.705 nan 8.150 nan 0.000 0.410 257 Q N 0.842 120.407 119.800 -0.392 0.000 2.340 257 Q HA 0.529 4.868 4.340 -0.001 0.000 0.259 257 Q C -1.294 174.553 176.000 -0.255 0.000 0.964 257 Q CA -0.145 55.485 55.803 -0.289 0.000 0.900 257 Q CB 1.476 30.128 28.738 -0.144 0.000 1.228 257 Q HN 0.581 nan 8.270 nan 0.000 0.449 258 L N 1.928 122.946 121.223 -0.341 0.000 2.276 258 L HA 0.340 4.679 4.340 -0.001 0.000 0.286 258 L C 0.249 176.959 176.870 -0.267 0.000 1.024 258 L CA -0.589 53.928 54.840 -0.538 0.000 0.826 258 L CB 1.513 43.000 42.059 -0.954 0.000 1.211 258 L HN 0.500 nan 8.230 nan 0.000 0.422 259 S N 2.705 118.397 115.700 -0.012 0.000 2.505 259 S HA 0.281 4.750 4.470 -0.001 0.000 0.276 259 S C 1.202 175.914 174.600 0.186 0.000 1.274 259 S CA -0.579 57.682 58.200 0.102 0.000 1.053 259 S CB 0.669 63.965 63.200 0.159 0.000 0.919 259 S HN 0.580 nan 8.310 nan 0.000 0.490 260 L N 4.638 125.911 121.223 0.083 0.000 1.994 260 L HA -0.093 4.246 4.340 -0.001 0.000 0.208 260 L C 2.907 179.812 176.870 0.059 0.000 1.071 260 L CA 1.675 56.557 54.840 0.069 0.000 0.745 260 L CB -0.814 41.254 42.059 0.014 0.000 0.892 260 L HN 0.864 nan 8.230 nan 0.000 0.431 261 S N -1.355 114.375 115.700 0.050 0.000 2.383 261 S HA -0.189 4.280 4.470 -0.001 0.000 0.227 261 S C 1.961 176.584 174.600 0.039 0.000 1.026 261 S CA 0.637 58.854 58.200 0.028 0.000 0.981 261 S CB -0.334 62.881 63.200 0.025 0.000 0.818 261 S HN 0.359 nan 8.310 nan 0.000 0.472 262 Q N 1.041 120.909 119.800 0.113 0.000 2.050 262 Q HA 0.059 4.398 4.340 -0.001 0.000 0.202 262 Q C 2.235 178.241 176.000 0.010 0.000 0.980 262 Q CA 1.479 57.387 55.803 0.175 0.000 0.840 262 Q CB -0.565 28.386 28.738 0.355 0.000 0.898 262 Q HN 0.694 nan 8.270 nan 0.000 0.424 263 I N 0.358 120.852 120.570 -0.127 0.000 2.315 263 I HA -0.260 3.909 4.170 -0.001 0.000 0.248 263 I C 2.188 178.033 176.117 -0.454 0.000 1.117 263 I CA 0.930 61.791 61.300 -0.731 0.000 1.404 263 I CB 0.107 37.721 38.000 -0.643 0.000 1.071 263 I HN 0.109 nan 8.210 nan 0.000 0.419 264 R N 0.216 120.592 120.500 -0.207 0.000 2.090 264 R HA -0.174 4.165 4.340 -0.001 0.000 0.228 264 R C 1.922 178.133 176.300 -0.147 0.000 1.110 264 R CA 1.677 57.684 56.100 -0.155 0.000 0.973 264 R CB -0.390 29.860 30.300 -0.084 0.000 0.869 264 R HN 0.359 nan 8.270 nan 0.000 0.440 265 D N 0.515 120.845 120.400 -0.116 0.000 2.117 265 D HA -0.107 4.533 4.640 -0.001 0.000 0.197 265 D C 1.775 178.001 176.300 -0.123 0.000 0.987 265 D CA 1.461 55.407 54.000 -0.090 0.000 0.829 265 D CB 0.036 40.814 40.800 -0.038 0.000 0.961 265 D HN 0.224 nan 8.370 nan 0.000 0.460 266 A N 0.228 122.939 122.820 -0.183 0.000 1.898 266 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 266 A C 2.250 179.691 177.584 -0.239 0.000 1.181 266 A CA 1.216 53.133 52.037 -0.200 0.000 0.620 266 A CB -0.447 18.370 19.000 -0.306 0.000 0.819 266 A HN 0.173 nan 8.150 nan 0.000 0.442 267 R N -0.594 119.732 120.500 -0.290 0.000 2.148 267 R HA -0.026 4.314 4.340 -0.001 0.000 0.227 267 R C 2.330 178.524 176.300 -0.176 0.000 1.103 267 R CA 1.053 57.017 56.100 -0.226 0.000 0.983 267 R CB -0.320 29.852 30.300 -0.213 0.000 0.874 267 R HN 0.528 nan 8.270 nan 0.000 0.451 268 A N 0.914 123.634 122.820 -0.166 0.000 1.903 268 A HA -0.039 4.280 4.320 -0.001 0.000 0.213 268 A C 1.568 179.036 177.584 -0.192 0.000 1.185 268 A CA 1.022 52.961 52.037 -0.162 0.000 0.628 268 A CB 0.047 18.971 19.000 -0.126 0.000 0.830 268 A HN 0.193 nan 8.150 nan 0.000 0.446 269 N N -0.166 118.436 118.700 -0.163 0.000 2.273 269 N HA 0.062 4.802 4.740 -0.001 0.000 0.192 269 N C -0.764 174.665 175.510 -0.135 0.000 1.132 269 N CA -0.003 52.961 53.050 -0.145 0.000 0.887 269 N CB 0.179 38.606 38.487 -0.100 0.000 1.048 269 N HN 0.301 nan 8.380 nan 0.000 0.490 270 D N 0.976 121.296 120.400 -0.134 0.000 2.362 270 D HA 0.141 4.781 4.640 -0.001 0.000 0.242 270 D C 1.135 177.351 176.300 -0.140 0.000 1.132 270 D CA 0.382 54.314 54.000 -0.114 0.000 0.907 270 D CB 1.490 42.226 40.800 -0.107 0.000 1.195 270 D HN 0.098 nan 8.370 nan 0.000 0.429 271 Q N -0.083 119.660 119.800 -0.095 0.000 2.546 271 Q HA -0.006 4.333 4.340 -0.001 0.000 0.203 271 Q C 1.920 177.914 176.000 -0.010 0.000 0.740 271 Q CA -0.007 55.761 55.803 -0.059 0.000 0.879 271 Q CB -0.092 28.630 28.738 -0.027 0.000 1.265 271 Q HN 0.468 nan 8.270 nan 0.000 0.585 272 S N 0.783 116.481 115.700 -0.002 0.000 2.423 272 S HA -0.058 4.411 4.470 -0.001 0.000 0.231 272 S C 1.313 175.912 174.600 -0.002 0.000 1.014 272 S CA 0.857 59.072 58.200 0.026 0.000 0.965 272 S CB 0.065 63.293 63.200 0.046 0.000 0.785 272 S HN 0.172 nan 8.310 nan 0.000 0.495 273 Q N 1.107 120.826 119.800 -0.134 0.000 2.155 273 Q HA 0.327 4.667 4.340 -0.001 0.000 0.273 273 Q C -0.735 174.767 176.000 -0.830 0.000 0.857 273 Q CA -0.148 55.381 55.803 -0.457 0.000 1.116 273 Q CB -0.077 28.435 28.738 -0.376 0.000 1.209 273 Q HN 0.426 nan 8.270 nan 0.000 0.460 274 N N 1.045 119.511 118.700 -0.389 0.000 2.739 274 N HA 0.020 4.759 4.740 -0.001 0.000 0.266 274 N C 0.448 175.876 175.510 -0.137 0.000 1.168 274 N CA 0.264 53.149 53.050 -0.274 0.000 1.055 274 N CB 0.092 38.511 38.487 -0.113 0.000 1.393 274 N HN 0.327 nan 8.380 nan 0.000 0.514 275 H N 1.357 120.378 119.070 -0.082 0.000 2.389 275 H HA -0.027 4.528 4.556 -0.001 0.000 0.299 275 H C 1.736 177.073 175.328 0.015 0.000 1.081 275 H CA 1.096 57.114 56.048 -0.052 0.000 1.345 275 H CB 0.525 30.197 29.762 -0.151 0.000 1.393 275 H HN 0.365 nan 8.280 nan 0.000 0.520 276 L N -0.393 120.889 121.223 0.098 0.000 2.046 276 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 276 L C 2.248 179.198 176.870 0.133 0.000 1.077 276 L CA 1.178 56.071 54.840 0.087 0.000 0.747 276 L CB -0.433 41.653 42.059 0.045 0.000 0.896 276 L HN 0.248 nan 8.230 nan 0.000 0.432 277 F N 1.069 121.037 119.950 0.030 0.000 2.113 277 F HA -0.199 4.328 4.527 -0.001 0.000 0.297 277 F C 2.518 178.454 175.800 0.227 0.000 1.103 277 F CA 1.631 59.683 58.000 0.086 0.000 1.248 277 F CB -0.080 38.889 39.000 -0.052 0.000 0.999 277 F HN -0.160 nan 8.300 nan 0.000 0.475 278 K N -0.269 120.310 120.400 0.299 0.000 2.148 278 K HA -0.145 4.175 4.320 -0.001 0.000 0.204 278 K C 1.881 178.570 176.600 0.148 0.000 1.050 278 K CA 1.216 57.672 56.287 0.283 0.000 0.942 278 K CB -0.383 32.293 32.500 0.294 0.000 0.724 278 K HN 0.248 nan 8.250 nan 0.000 0.446 279 I N 1.016 121.651 120.570 0.108 0.000 2.567 279 I HA -0.164 4.005 4.170 -0.001 0.000 0.257 279 I C 1.176 177.288 176.117 -0.009 0.000 1.184 279 I CA 1.356 62.701 61.300 0.075 0.000 1.451 279 I CB 0.057 38.106 38.000 0.082 0.000 1.089 279 I HN 0.071 nan 8.210 nan 0.000 0.441 280 L N -1.091 120.075 121.223 -0.096 0.000 2.808 280 L HA 0.174 4.514 4.340 -0.001 0.000 0.246 280 L C -0.108 176.417 176.870 -0.575 0.000 1.153 280 L CA 0.012 54.675 54.840 -0.294 0.000 0.956 280 L CB -0.126 41.732 42.059 -0.335 0.000 1.270 280 L HN 0.187 nan 8.230 nan 0.000 0.528 281 H N -1.006 117.947 119.070 -0.195 0.000 2.779 281 H HA 0.290 4.846 4.556 -0.001 0.000 0.230 281 H C -0.281 175.105 175.328 0.096 0.000 1.365 281 H CA -0.549 55.432 56.048 -0.112 0.000 1.086 281 H CB 0.256 29.825 29.762 -0.322 0.000 2.038 281 H HN -0.029 nan 8.280 nan 0.000 0.558 282 R N 0.420 120.974 120.500 0.090 0.000 2.537 282 R HA 0.313 4.652 4.340 -0.001 0.000 0.280 282 R C 0.847 177.185 176.300 0.063 0.000 1.058 282 R CA 0.747 56.887 56.100 0.068 0.000 1.057 282 R CB 0.437 30.741 30.300 0.007 0.000 0.973 282 R HN 0.709 nan 8.270 nan 0.000 0.438 283 G N 2.588 111.384 108.800 -0.006 0.000 2.198 283 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.260 283 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.260 283 G C 0.447 175.354 174.900 0.012 0.000 1.025 283 G CA 0.867 45.944 45.100 -0.038 0.000 0.769 283 G HN 0.887 nan 8.290 nan 0.000 0.507 284 Y N -0.925 119.420 120.300 0.075 0.000 2.224 284 Y HA 0.060 4.610 4.550 -0.001 0.000 0.289 284 Y C 2.517 178.453 175.900 0.059 0.000 1.146 284 Y CA 1.546 59.694 58.100 0.081 0.000 1.182 284 Y CB -0.953 37.584 38.460 0.128 0.000 0.983 284 Y HN 0.200 nan 8.280 nan 0.000 0.524 285 S N 0.771 116.484 115.700 0.022 0.000 2.355 285 S HA -0.079 4.391 4.470 -0.001 0.000 0.222 285 S C 2.328 176.954 174.600 0.043 0.000 1.031 285 S CA 1.220 59.459 58.200 0.066 0.000 0.993 285 S CB -1.065 62.112 63.200 -0.039 0.000 0.859 285 S HN 0.761 nan 8.310 nan 0.000 0.453 286 G N 1.199 110.001 108.800 0.003 0.000 2.408 286 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.217 286 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.217 286 G C 1.345 176.262 174.900 0.028 0.000 1.150 286 G CA 0.424 45.530 45.100 0.010 0.000 0.776 286 G HN 0.339 nan 8.290 nan 0.000 0.542 287 L N 0.291 121.540 121.223 0.045 0.000 2.046 287 L HA -0.053 4.286 4.340 -0.001 0.000 0.208 287 L C 2.927 179.830 176.870 0.055 0.000 1.077 287 L CA 2.049 56.919 54.840 0.050 0.000 0.747 287 L CB -0.529 41.569 42.059 0.065 0.000 0.896 287 L HN 0.368 nan 8.230 nan 0.000 0.432 288 Q N -1.070 118.776 119.800 0.078 0.000 2.050 288 Q HA -0.206 4.134 4.340 -0.001 0.000 0.202 288 Q C 2.136 178.165 176.000 0.048 0.000 0.980 288 Q CA 1.685 57.530 55.803 0.070 0.000 0.840 288 Q CB -0.157 28.638 28.738 0.095 0.000 0.898 288 Q HN 0.533 nan 8.270 nan 0.000 0.424 289 A N -0.159 122.688 122.820 0.044 0.000 2.070 289 A HA -0.094 4.225 4.320 -0.001 0.000 0.220 289 A C 2.019 179.617 177.584 0.024 0.000 1.159 289 A CA 1.573 53.629 52.037 0.031 0.000 0.656 289 A CB -0.218 18.797 19.000 0.025 0.000 0.800 289 A HN 0.376 nan 8.150 nan 0.000 0.453 290 S N -1.647 114.067 115.700 0.024 0.000 2.593 290 S HA 0.360 4.829 4.470 -0.001 0.000 0.217 290 S C 1.335 175.946 174.600 0.018 0.000 0.966 290 S CA 0.679 58.890 58.200 0.018 0.000 0.914 290 S CB 0.101 63.311 63.200 0.017 0.000 0.776 290 S HN 1.586 nan 8.310 nan 0.000 0.523 291 G N 2.021 110.834 108.800 0.022 0.000 2.137 291 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.237 291 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.237 291 G C -0.077 174.835 174.900 0.020 0.000 1.002 291 G CA 0.195 45.307 45.100 0.020 0.000 0.702 291 G HN 0.456 nan 8.290 nan 0.000 0.515 292 D N 0.655 121.070 120.400 0.024 0.000 2.463 292 D HA 0.481 5.121 4.640 -0.001 0.000 0.224 292 D C 1.382 177.699 176.300 0.028 0.000 1.174 292 D CA 1.405 55.418 54.000 0.022 0.000 0.829 292 D CB 0.143 40.954 40.800 0.020 0.000 0.993 292 D HN 1.515 nan 8.370 nan 0.000 0.497 293 G N 1.874 110.694 108.800 0.033 0.000 2.655 293 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.680 293 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.680 293 G C -0.252 174.683 174.900 0.057 0.000 1.302 293 G CA -0.147 44.976 45.100 0.038 0.000 0.872 293 G HN 0.151 nan 8.290 nan 0.000 0.540 294 D N -1.713 118.722 120.400 0.059 0.000 2.501 294 D HA 0.177 4.816 4.640 -0.001 0.000 0.224 294 D C 1.395 177.750 176.300 0.090 0.000 1.202 294 D CA -0.143 53.901 54.000 0.074 0.000 0.829 294 D CB 0.151 40.979 40.800 0.047 0.000 1.023 294 D HN 0.526 nan 8.370 nan 0.000 0.499 295 R N 0.163 120.726 120.500 0.105 0.000 2.437 295 R HA 0.436 4.775 4.340 -0.001 0.000 0.257 295 R C 0.982 177.403 176.300 0.201 0.000 0.927 295 R CA 0.242 56.434 56.100 0.154 0.000 1.078 295 R CB 0.918 31.281 30.300 0.104 0.000 1.161 295 R HN 0.205 nan 8.270 nan 0.000 0.529 296 G N 1.729 110.644 108.800 0.193 0.000 2.692 296 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.248 296 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.248 296 G C -0.496 174.435 174.900 0.052 0.000 1.340 296 G CA -0.683 44.522 45.100 0.175 0.000 0.896 296 G HN 0.115 nan 8.290 nan 0.000 0.570 297 L N 0.387 121.618 121.223 0.014 0.000 2.307 297 L HA 0.623 4.962 4.340 -0.001 0.000 0.284 297 L C 1.427 178.231 176.870 -0.110 0.000 1.023 297 L CA -0.175 54.637 54.840 -0.047 0.000 0.810 297 L CB 1.619 43.652 42.059 -0.043 0.000 1.231 297 L HN 0.972 nan 8.230 nan 0.000 0.423 298 A N 1.635 124.371 122.820 -0.140 0.000 2.063 298 A HA 0.128 4.448 4.320 -0.001 0.000 0.211 298 A C 0.758 178.263 177.584 -0.131 0.000 1.177 298 A CA 0.036 51.965 52.037 -0.181 0.000 0.759 298 A CB 0.126 19.000 19.000 -0.210 0.000 0.857 298 A HN 0.649 nan 8.150 nan 0.000 0.468 299 E N 0.205 120.342 120.200 -0.105 0.000 2.452 299 E HA 0.011 4.360 4.350 -0.001 0.000 0.261 299 E C -0.231 176.301 176.600 -0.112 0.000 0.987 299 E CA -0.094 56.251 56.400 -0.091 0.000 0.926 299 E CB 0.570 30.227 29.700 -0.072 0.000 0.934 299 E HN 0.349 nan 8.360 nan 0.000 0.452 300 C N 6.760 126.007 119.300 -0.088 0.000 2.624 300 C HA 0.159 4.618 4.460 -0.001 0.000 0.397 300 C C -1.006 173.882 174.990 -0.170 0.000 1.331 300 C CA -1.212 57.748 59.018 -0.097 0.000 1.716 300 C CB -0.406 27.340 27.740 0.010 0.000 2.452 300 C HN 0.523 nan 8.230 nan 0.000 0.586 301 P HA 0.172 nan 4.420 nan 0.000 0.262 301 P C -0.439 176.622 177.300 -0.398 0.000 1.304 301 P CA 0.228 63.047 63.100 -0.468 0.000 0.859 301 P CB -0.050 31.268 31.700 -0.635 0.000 1.310 302 F N 0.836 120.882 119.950 0.159 0.000 2.293 302 F HA 0.333 4.859 4.527 -0.001 0.000 0.370 302 F C 1.730 177.680 175.800 0.250 0.000 1.090 302 F CA -1.387 56.761 58.000 0.247 0.000 1.133 302 F CB 0.779 40.026 39.000 0.412 0.000 1.360 302 F HN -0.133 nan 8.300 nan 0.000 0.489 303 E N 2.782 123.171 120.200 0.315 0.000 2.160 303 E HA -0.267 4.083 4.350 -0.001 0.000 0.195 303 E C 1.973 178.704 176.600 0.217 0.000 0.991 303 E CA 1.339 57.867 56.400 0.213 0.000 0.810 303 E CB -0.045 29.749 29.700 0.156 0.000 0.742 303 E HN 0.584 nan 8.360 nan 0.000 0.466 304 F N 0.506 120.520 119.950 0.106 0.000 2.095 304 F HA -0.264 4.262 4.527 -0.001 0.000 0.298 304 F C 1.495 177.299 175.800 0.007 0.000 1.104 304 F CA 1.695 59.671 58.000 -0.041 0.000 1.232 304 F CB -0.605 38.252 39.000 -0.238 0.000 0.987 304 F HN 0.071 nan 8.300 nan 0.000 0.475 305 Y N 0.427 120.744 120.300 0.029 0.000 2.242 305 Y HA -0.076 4.474 4.550 -0.001 0.000 0.291 305 Y C 2.631 178.516 175.900 -0.024 0.000 1.137 305 Y CA 1.590 59.677 58.100 -0.022 0.000 1.181 305 Y CB -0.692 37.870 38.460 0.169 0.000 0.989 305 Y HN -0.034 nan 8.280 nan 0.000 0.527 306 R N -0.711 119.884 120.500 0.158 0.000 2.081 306 R HA -0.126 4.214 4.340 -0.001 0.000 0.235 306 R C 2.086 178.410 176.300 0.041 0.000 1.131 306 R CA 1.910 58.061 56.100 0.085 0.000 0.960 306 R CB -0.870 29.482 30.300 0.086 0.000 0.856 306 R HN 0.260 nan 8.270 nan 0.000 0.436 307 T N 0.180 114.746 114.554 0.021 0.000 2.777 307 T HA -0.162 4.187 4.350 -0.001 0.000 0.266 307 T C 1.204 175.925 174.700 0.035 0.000 1.040 307 T CA 0.971 63.083 62.100 0.019 0.000 1.141 307 T CB -0.259 68.625 68.868 0.027 0.000 0.868 307 T HN 0.390 nan 8.240 nan 0.000 0.444 308 W N 1.977 123.077 121.300 -0.333 0.000 2.338 308 W HA -0.121 4.539 4.660 -0.001 0.000 0.304 308 W C 2.059 178.490 176.519 -0.147 0.000 1.212 308 W CA 0.268 57.418 57.345 -0.325 0.000 1.264 308 W CB -1.013 28.064 29.460 -0.639 0.000 1.142 308 W HN 0.032 nan 8.180 nan 0.000 0.512 309 V N 0.605 120.503 119.914 -0.028 0.000 2.379 309 V HA -0.266 3.854 4.120 -0.001 0.000 0.245 309 V C 2.471 178.540 176.094 -0.041 0.000 1.044 309 V CA 2.781 65.011 62.300 -0.116 0.000 1.036 309 V CB -1.329 30.437 31.823 -0.094 0.000 0.664 309 V HN 0.366 nan 8.190 nan 0.000 0.453 310 T N -3.495 111.059 114.554 0.000 0.000 3.057 310 T HA 0.019 4.368 4.350 -0.001 0.000 0.254 310 T C 0.683 175.398 174.700 0.025 0.000 1.094 310 T CA 0.834 62.939 62.100 0.008 0.000 1.088 310 T CB 0.184 69.059 68.868 0.012 0.000 0.934 310 T HN 0.363 nan 8.240 nan 0.000 0.497 311 D N 0.200 120.628 120.400 0.046 0.000 3.118 311 D HA 0.527 5.167 4.640 -0.001 0.000 0.259 311 D C 1.039 177.393 176.300 0.090 0.000 1.292 311 D CA 0.014 54.047 54.000 0.056 0.000 0.784 311 D CB 0.557 41.383 40.800 0.044 0.000 1.413 311 D HN 0.167 nan 8.370 nan 0.000 0.583 312 A N 1.432 124.328 122.820 0.126 0.000 1.978 312 A HA -0.180 4.139 4.320 -0.001 0.000 0.220 312 A C 1.851 179.513 177.584 0.129 0.000 1.170 312 A CA 1.196 53.359 52.037 0.210 0.000 0.636 312 A CB -0.084 19.063 19.000 0.246 0.000 0.810 312 A HN 0.407 nan 8.150 nan 0.000 0.448 313 E N -0.207 120.046 120.200 0.088 0.000 2.110 313 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 313 E C 1.938 178.568 176.600 0.050 0.000 0.988 313 E CA 1.499 57.937 56.400 0.062 0.000 0.804 313 E CB -0.239 29.491 29.700 0.049 0.000 0.745 313 E HN 0.587 nan 8.360 nan 0.000 0.458 314 K N 1.369 121.800 120.400 0.051 0.000 2.097 314 K HA -0.025 4.295 4.320 -0.001 0.000 0.205 314 K C 1.969 178.597 176.600 0.045 0.000 1.050 314 K CA 1.275 57.588 56.287 0.043 0.000 0.938 314 K CB -0.423 32.103 32.500 0.043 0.000 0.718 314 K HN 0.067 nan 8.250 nan 0.000 0.442 315 A N 0.890 123.742 122.820 0.054 0.000 1.908 315 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 315 A C 2.215 179.813 177.584 0.023 0.000 1.181 315 A CA 2.005 54.070 52.037 0.046 0.000 0.627 315 A CB -0.624 18.372 19.000 -0.007 0.000 0.818 315 A HN 0.431 nan 8.150 nan 0.000 0.445 316 R N -0.551 119.958 120.500 0.015 0.000 2.073 316 R HA -0.155 4.184 4.340 -0.001 0.000 0.234 316 R C 1.849 178.153 176.300 0.006 0.000 1.134 316 R CA 1.757 57.859 56.100 0.002 0.000 0.952 316 R CB -0.248 30.063 30.300 0.019 0.000 0.850 316 R HN 0.367 nan 8.270 nan 0.000 0.433 317 E N 0.769 120.979 120.200 0.017 0.000 2.077 317 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 317 E C 1.691 178.297 176.600 0.010 0.000 0.989 317 E CA 1.144 57.553 56.400 0.014 0.000 0.800 317 E CB -0.445 29.266 29.700 0.019 0.000 0.746 317 E HN 0.397 nan 8.360 nan 0.000 0.452 318 N N 0.252 118.961 118.700 0.016 0.000 2.120 318 N HA -0.118 4.622 4.740 -0.001 0.000 0.188 318 N C 1.873 177.378 175.510 -0.008 0.000 1.024 318 N CA 0.771 53.828 53.050 0.012 0.000 0.852 318 N CB -0.475 38.032 38.487 0.033 0.000 1.003 318 N HN 0.046 nan 8.380 nan 0.000 0.424 319 V N 1.483 121.386 119.914 -0.018 0.000 2.667 319 V HA -0.123 3.997 4.120 -0.001 0.000 0.252 319 V C 1.742 177.816 176.094 -0.033 0.000 1.065 319 V CA 1.415 63.687 62.300 -0.047 0.000 1.083 319 V CB -0.241 31.535 31.823 -0.079 0.000 0.692 319 V HN 0.273 nan 8.190 nan 0.000 0.468 320 E N -0.322 119.867 120.200 -0.018 0.000 2.153 320 E HA -0.235 4.114 4.350 -0.001 0.000 0.194 320 E C 2.337 178.932 176.600 -0.009 0.000 0.988 320 E CA 1.165 57.559 56.400 -0.011 0.000 0.811 320 E CB -0.151 29.548 29.700 -0.002 0.000 0.746 320 E HN 0.559 nan 8.360 nan 0.000 0.466 321 R N 0.144 120.639 120.500 -0.009 0.000 2.189 321 R HA -0.099 4.241 4.340 -0.001 0.000 0.223 321 R C 2.114 178.406 176.300 -0.013 0.000 1.092 321 R CA 0.591 56.686 56.100 -0.007 0.000 0.989 321 R CB -0.097 30.201 30.300 -0.003 0.000 0.876 321 R HN 0.113 nan 8.270 nan 0.000 0.457 322 L N 0.061 121.271 121.223 -0.022 0.000 2.477 322 L HA 0.025 4.365 4.340 -0.001 0.000 0.220 322 L C 1.438 178.291 176.870 -0.028 0.000 1.106 322 L CA 1.278 56.101 54.840 -0.030 0.000 0.851 322 L CB 0.262 42.293 42.059 -0.047 0.000 0.994 322 L HN 0.175 nan 8.230 nan 0.000 0.462 323 T N -2.364 112.176 114.554 -0.024 0.000 3.216 323 T HA 0.394 4.743 4.350 -0.001 0.000 0.167 323 T C 0.357 175.049 174.700 -0.012 0.000 0.905 323 T CA -0.106 61.982 62.100 -0.020 0.000 1.042 323 T CB 0.379 69.233 68.868 -0.023 0.000 1.787 323 T HN 0.303 nan 8.240 nan 0.000 0.355 324 R N -0.378 120.118 120.500 -0.008 0.000 2.752 324 R HA 0.743 5.083 4.340 -0.001 0.000 0.271 324 R C -0.456 175.846 176.300 0.004 0.000 1.026 324 R CA -0.664 55.435 56.100 -0.000 0.000 0.901 324 R CB 1.019 31.320 30.300 0.003 0.000 1.243 324 R HN 0.161 nan 8.270 nan 0.000 0.463 325 S N -0.248 115.458 115.700 0.011 0.000 2.535 325 S HA 0.043 4.512 4.470 -0.001 0.000 0.214 325 S C 0.255 174.866 174.600 0.017 0.000 0.980 325 S CA 0.582 58.789 58.200 0.012 0.000 0.907 325 S CB 0.300 63.508 63.200 0.013 0.000 0.790 325 S HN 0.724 nan 8.310 nan 0.000 0.510 326 T N -0.568 114.002 114.554 0.027 0.000 2.912 326 T HA 0.396 4.745 4.350 -0.001 0.000 0.288 326 T C 1.267 175.986 174.700 0.033 0.000 1.030 326 T CA -0.265 61.857 62.100 0.036 0.000 1.020 326 T CB 1.587 70.495 68.868 0.066 0.000 1.056 326 T HN 0.073 nan 8.240 nan 0.000 0.480 327 T N -0.250 114.321 114.554 0.028 0.000 2.821 327 T HA 0.180 4.530 4.350 -0.001 0.000 0.267 327 T C 1.290 176.010 174.700 0.032 0.000 1.046 327 T CA 0.554 62.665 62.100 0.018 0.000 1.139 327 T CB -0.867 68.004 68.868 0.005 0.000 0.871 327 T HN 0.990 nan 8.240 nan 0.000 0.454 328 G N 0.540 109.385 108.800 0.076 0.000 2.572 328 G HA2 0.505 4.464 3.960 -0.001 0.000 0.261 328 G HA3 0.505 4.464 3.960 -0.001 0.000 0.261 328 G C -1.144 173.812 174.900 0.092 0.000 1.197 328 G CA -0.571 44.604 45.100 0.125 0.000 0.870 328 G HN 0.351 nan 8.290 nan 0.000 0.548 329 V N 1.135 121.043 119.914 -0.011 0.000 2.443 329 V HA 0.423 4.542 4.120 -0.001 0.000 0.293 329 V C 1.059 176.890 176.094 -0.438 0.000 1.021 329 V CA -0.021 62.197 62.300 -0.136 0.000 0.848 329 V CB 0.991 32.756 31.823 -0.097 0.000 0.998 329 V HN 1.027 nan 8.190 nan 0.000 0.424 330 A N 3.243 125.711 122.820 -0.586 0.000 1.972 330 A HA -0.160 4.159 4.320 -0.001 0.000 0.219 330 A C 1.721 179.001 177.584 -0.507 0.000 1.169 330 A CA 1.487 52.931 52.037 -0.988 0.000 0.635 330 A CB -0.201 18.515 19.000 -0.474 0.000 0.810 330 A HN 0.854 nan 8.150 nan 0.000 0.446 331 Q N -2.393 117.241 119.800 -0.278 0.000 2.444 331 Q HA 0.113 4.452 4.340 -0.001 0.000 0.206 331 Q C -0.012 175.902 176.000 -0.143 0.000 0.948 331 Q CA 0.262 55.965 55.803 -0.167 0.000 0.946 331 Q CB 0.071 28.747 28.738 -0.102 0.000 1.027 331 Q HN 0.539 nan 8.270 nan 0.000 0.513 332 C N 1.343 120.538 119.300 -0.175 0.000 3.319 332 C HA 0.316 4.776 4.460 -0.001 0.000 0.258 332 C C -2.744 172.181 174.990 -0.108 0.000 1.068 332 C CA -1.848 57.104 59.018 -0.109 0.000 1.193 332 C CB -0.211 27.490 27.740 -0.065 0.000 1.770 332 C HN 0.167 nan 8.230 nan 0.000 0.604 333 P HA 0.308 nan 4.420 nan 0.000 0.268 333 P C -0.816 176.497 177.300 0.022 0.000 1.205 333 P CA 0.249 63.334 63.100 -0.025 0.000 0.771 333 P CB 0.782 32.524 31.700 0.070 0.000 0.858 334 V N 2.761 122.704 119.914 0.049 0.000 2.577 334 V HA 0.625 4.745 4.120 -0.001 0.000 0.303 334 V C 0.813 176.933 176.094 0.043 0.000 1.042 334 V CA 0.250 62.569 62.300 0.031 0.000 0.872 334 V CB 0.931 32.756 31.823 0.003 0.000 0.998 334 V HN 0.988 nan 8.190 nan 0.000 0.423 335 G N 5.145 113.965 108.800 0.033 0.000 2.582 335 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.288 335 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.288 335 G C 0.317 175.235 174.900 0.030 0.000 1.247 335 G CA 0.325 45.439 45.100 0.023 0.000 0.972 335 G HN 0.639 nan 8.290 nan 0.000 0.557 336 R N 0.041 120.548 120.500 0.011 0.000 2.696 336 R HA 0.330 4.670 4.340 -0.001 0.000 0.355 336 R C 0.673 176.968 176.300 -0.009 0.000 1.138 336 R CA -0.273 55.825 56.100 -0.004 0.000 1.059 336 R CB -0.565 29.723 30.300 -0.020 0.000 1.380 336 R HN 0.465 nan 8.270 nan 0.000 0.578 337 L N 3.452 124.689 121.223 0.022 0.000 2.490 337 L HA 0.118 4.458 4.340 -0.001 0.000 0.274 337 L C -1.678 175.211 176.870 0.031 0.000 1.201 337 L CA -1.279 53.578 54.840 0.029 0.000 0.869 337 L CB 0.104 42.194 42.059 0.051 0.000 1.123 337 L HN -0.162 nan 8.230 nan 0.000 0.484 338 P HA 0.174 nan 4.420 nan 0.000 0.275 338 P C -1.515 175.814 177.300 0.048 0.000 1.228 338 P CA 0.031 63.092 63.100 -0.064 0.000 0.786 338 P CB 0.793 32.465 31.700 -0.046 0.000 0.927 339 Y N -2.493 117.800 120.300 -0.011 0.000 2.638 339 Y HA 0.514 5.064 4.550 -0.001 0.000 0.335 339 Y C -0.558 175.337 175.900 -0.008 0.000 1.155 339 Y CA -1.751 56.343 58.100 -0.010 0.000 1.046 339 Y CB 0.473 38.927 38.460 -0.010 0.000 1.303 339 Y HN 0.204 nan 8.280 nan 0.000 0.460 340 E N 1.530 121.874 120.200 0.241 0.000 2.328 340 E HA 0.457 4.806 4.350 -0.001 0.000 0.265 340 E C 0.317 177.040 176.600 0.205 0.000 1.057 340 E CA 1.659 58.141 56.400 0.136 0.000 0.916 340 E CB 0.260 30.016 29.700 0.095 0.000 0.993 340 E HN 1.115 nan 8.360 nan 0.000 0.446 341 G N 0.000 108.850 108.800 0.083 0.000 5.446 341 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 341 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 341 G CA 0.000 45.141 45.100 0.068 0.000 0.502 341 G HN 0.000 nan 8.290 nan 0.000 0.925