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 3d9s_1_B DATA FIRST_RESID 1 DATA SEQUENCE SKKEVCSVAF LKAVFAEFLA TLIFVFFGLG SALKWPSALP TILQIALAFG DATA SEQUENCE LAIGTLAQAL GPVSGGHINP AITLALLVGN QISLLRAFFY VAAQLVGAIA DATA SEQUENCE GAGILYGVAP LNARGNLAVN ALNNNTTQGQ AMVVELILTF QLALCIFAST DATA SEQUENCE DSRRTSPVGS PALSIGLSVT LGHLVGIYFT GCSMNPARSF GPAVVMNRFS DATA SEQUENCE PAHWVFWVGP IVGAVLAAIL YFYLLFPNSL SLSERVAIIK GTYEP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.531 174.600 -0.115 0.000 1.055 1 S CA 0.000 58.155 58.200 -0.075 0.000 1.107 1 S CB 0.000 63.159 63.200 -0.068 0.000 0.593 2 K N 2.509 122.861 120.400 -0.080 0.000 2.034 2 K HA -0.130 4.190 4.320 -0.001 0.000 0.214 2 K C 1.352 177.889 176.600 -0.105 0.000 1.051 2 K CA 1.622 57.859 56.287 -0.083 0.000 0.931 2 K CB -0.141 32.330 32.500 -0.049 0.000 0.715 2 K HN 0.587 nan 8.250 nan 0.000 0.446 3 K N 0.608 120.957 120.400 -0.084 0.000 2.288 3 K HA -0.123 4.197 4.320 -0.001 0.000 0.201 3 K C 1.856 178.389 176.600 -0.112 0.000 1.048 3 K CA 0.825 57.065 56.287 -0.079 0.000 0.956 3 K CB -0.081 32.389 32.500 -0.051 0.000 0.746 3 K HN 0.395 nan 8.250 nan 0.000 0.461 4 E N 1.140 121.244 120.200 -0.159 0.000 2.051 4 E HA -0.078 4.271 4.350 -0.001 0.000 0.189 4 E C 1.811 178.118 176.600 -0.488 0.000 0.979 4 E CA 0.661 56.929 56.400 -0.219 0.000 0.803 4 E CB 0.297 29.883 29.700 -0.189 0.000 0.761 4 E HN -0.027 nan 8.360 nan 0.000 0.451 5 V N 0.520 120.030 119.914 -0.673 0.000 2.719 5 V HA -0.189 3.930 4.120 -0.001 0.000 0.252 5 V C 2.147 177.868 176.094 -0.622 0.000 1.065 5 V CA 1.184 62.761 62.300 -1.206 0.000 1.086 5 V CB -0.046 31.319 31.823 -0.764 0.000 0.700 5 V HN 0.484 nan 8.190 nan 0.000 0.467 6 C N -0.510 118.607 119.300 -0.304 0.000 2.594 6 C HA 0.150 4.609 4.460 -0.001 0.000 0.265 6 C C 1.803 176.756 174.990 -0.062 0.000 1.351 6 C CA -0.260 58.680 59.018 -0.131 0.000 1.744 6 C CB -0.860 26.826 27.740 -0.089 0.000 1.890 6 C HN 0.545 nan 8.230 nan 0.000 0.551 7 S N 0.516 116.177 115.700 -0.065 0.000 2.573 7 S HA 0.121 4.591 4.470 -0.001 0.000 0.277 7 S C 1.161 175.802 174.600 0.069 0.000 1.346 7 S CA -0.019 58.185 58.200 0.007 0.000 1.034 7 S CB 0.910 64.119 63.200 0.015 0.000 0.879 7 S HN 0.242 nan 8.310 nan 0.000 0.528 8 V N 4.381 124.326 119.914 0.052 0.000 2.427 8 V HA -0.032 4.087 4.120 -0.001 0.000 0.248 8 V C 2.577 178.718 176.094 0.078 0.000 1.051 8 V CA 2.496 64.828 62.300 0.053 0.000 1.048 8 V CB -1.254 30.585 31.823 0.027 0.000 0.666 8 V HN 1.015 nan 8.190 nan 0.000 0.456 9 A N -0.836 122.039 122.820 0.091 0.000 1.902 9 A HA -0.215 4.105 4.320 -0.001 0.000 0.217 9 A C 2.097 179.768 177.584 0.144 0.000 1.181 9 A CA 2.025 54.123 52.037 0.101 0.000 0.623 9 A CB -0.847 18.209 19.000 0.093 0.000 0.818 9 A HN 0.622 nan 8.150 nan 0.000 0.443 10 F N 0.358 120.318 119.950 0.017 0.000 2.134 10 F HA -0.161 4.365 4.527 -0.001 0.000 0.299 10 F C 1.889 177.703 175.800 0.024 0.000 1.097 10 F CA 1.812 59.822 58.000 0.017 0.000 1.264 10 F CB -0.209 38.761 39.000 -0.050 0.000 1.001 10 F HN 0.234 nan 8.300 nan 0.000 0.479 11 L N 0.447 121.789 121.223 0.199 0.000 2.191 11 L HA -0.142 4.198 4.340 -0.001 0.000 0.212 11 L C 2.022 178.934 176.870 0.070 0.000 1.103 11 L CA 1.731 56.633 54.840 0.104 0.000 0.769 11 L CB -0.707 41.406 42.059 0.090 0.000 0.908 11 L HN 0.014 nan 8.230 nan 0.000 0.438 12 K N -0.142 120.302 120.400 0.073 0.000 2.007 12 K HA 0.039 4.359 4.320 -0.001 0.000 0.206 12 K C 2.225 178.887 176.600 0.104 0.000 1.047 12 K CA 1.280 57.630 56.287 0.104 0.000 0.937 12 K CB -0.527 32.020 32.500 0.078 0.000 0.718 12 K HN 0.437 nan 8.250 nan 0.000 0.438 13 A N 0.935 123.766 122.820 0.018 0.000 1.884 13 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 13 A C 2.339 179.823 177.584 -0.166 0.000 1.197 13 A CA 2.188 54.191 52.037 -0.056 0.000 0.637 13 A CB -1.064 17.944 19.000 0.014 0.000 0.827 13 A HN 0.105 nan 8.150 nan 0.000 0.450 14 V N -1.206 118.604 119.914 -0.172 0.000 2.490 14 V HA -0.225 3.895 4.120 -0.001 0.000 0.250 14 V C 2.274 178.377 176.094 0.014 0.000 1.061 14 V CA 1.965 64.188 62.300 -0.127 0.000 1.064 14 V CB -1.158 30.602 31.823 -0.105 0.000 0.670 14 V HN 0.620 nan 8.190 nan 0.000 0.461 15 F N 2.025 121.953 119.950 -0.038 0.000 2.102 15 F HA -0.092 4.434 4.527 -0.001 0.000 0.298 15 F C 2.325 178.190 175.800 0.109 0.000 1.105 15 F CA 1.418 59.457 58.000 0.066 0.000 1.239 15 F CB -0.618 38.410 39.000 0.047 0.000 0.991 15 F HN 0.062 nan 8.300 nan 0.000 0.474 16 A N 0.264 123.020 122.820 -0.107 0.000 1.902 16 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 16 A C 2.116 179.523 177.584 -0.295 0.000 1.181 16 A CA 1.792 53.686 52.037 -0.239 0.000 0.623 16 A CB -0.812 18.131 19.000 -0.094 0.000 0.818 16 A HN 0.465 nan 8.150 nan 0.000 0.443 17 E N -1.107 118.903 120.200 -0.317 0.000 2.204 17 E HA -0.139 4.211 4.350 -0.001 0.000 0.194 17 E C 1.624 178.114 176.600 -0.183 0.000 0.989 17 E CA 0.980 57.170 56.400 -0.350 0.000 0.824 17 E CB -0.334 28.998 29.700 -0.615 0.000 0.756 17 E HN 0.777 nan 8.360 nan 0.000 0.477 18 F N 0.982 120.760 119.950 -0.285 0.000 2.149 18 F HA -0.103 4.424 4.527 -0.001 0.000 0.294 18 F C 2.087 177.729 175.800 -0.263 0.000 1.095 18 F CA 0.587 58.457 58.000 -0.217 0.000 1.276 18 F CB -0.368 38.528 39.000 -0.174 0.000 1.023 18 F HN -0.010 nan 8.300 nan 0.000 0.480 19 L N 1.321 122.124 121.223 -0.699 0.000 2.012 19 L HA -0.052 4.288 4.340 -0.001 0.000 0.210 19 L C 2.442 179.031 176.870 -0.468 0.000 1.073 19 L CA 2.175 56.550 54.840 -0.775 0.000 0.748 19 L CB -1.564 40.026 42.059 -0.781 0.000 0.891 19 L HN 0.260 nan 8.230 nan 0.000 0.431 20 A N -1.406 121.218 122.820 -0.327 0.000 1.835 20 A HA -0.216 4.104 4.320 -0.001 0.000 0.215 20 A C 2.229 179.761 177.584 -0.088 0.000 1.199 20 A CA 2.565 54.496 52.037 -0.176 0.000 0.615 20 A CB -1.408 17.495 19.000 -0.162 0.000 0.838 20 A HN 0.504 nan 8.150 nan 0.000 0.444 21 T N 0.888 115.388 114.554 -0.090 0.000 2.685 21 T HA -0.226 4.124 4.350 -0.001 0.000 0.268 21 T C 1.826 176.554 174.700 0.047 0.000 1.034 21 T CA 1.722 63.858 62.100 0.061 0.000 1.149 21 T CB -0.605 68.283 68.868 0.033 0.000 0.860 21 T HN 0.474 nan 8.240 nan 0.000 0.449 22 L N 1.170 122.294 121.223 -0.165 0.000 2.042 22 L HA -0.001 4.339 4.340 -0.001 0.000 0.210 22 L C 2.050 178.886 176.870 -0.056 0.000 1.076 22 L CA 1.566 56.294 54.840 -0.188 0.000 0.749 22 L CB -1.194 40.588 42.059 -0.462 0.000 0.893 22 L HN 0.324 nan 8.230 nan 0.000 0.432 23 I N -1.213 119.341 120.570 -0.026 0.000 2.333 23 I HA -0.211 3.958 4.170 -0.001 0.000 0.246 23 I C 2.388 178.680 176.117 0.291 0.000 1.106 23 I CA 1.161 62.529 61.300 0.112 0.000 1.411 23 I CB -0.401 37.650 38.000 0.085 0.000 1.082 23 I HN 0.327 nan 8.210 nan 0.000 0.420 24 F N 1.551 121.535 119.950 0.057 0.000 2.154 24 F HA -0.212 4.315 4.527 -0.001 0.000 0.301 24 F C 2.103 177.877 175.800 -0.044 0.000 1.087 24 F CA 1.590 59.590 58.000 0.001 0.000 1.274 24 F CB -0.452 38.520 39.000 -0.047 0.000 1.009 24 F HN -0.198 nan 8.300 nan 0.000 0.485 25 V N -0.201 119.542 119.914 -0.286 0.000 2.535 25 V HA -0.188 3.931 4.120 -0.001 0.000 0.246 25 V C 2.151 178.071 176.094 -0.289 0.000 1.045 25 V CA 1.483 63.522 62.300 -0.435 0.000 1.058 25 V CB -1.031 30.692 31.823 -0.167 0.000 0.689 25 V HN 0.421 nan 8.190 nan 0.000 0.461 26 F N 0.976 120.770 119.950 -0.261 0.000 2.065 26 F HA -0.241 4.286 4.527 -0.001 0.000 0.298 26 F C 2.042 177.613 175.800 -0.382 0.000 1.112 26 F CA 1.983 59.807 58.000 -0.294 0.000 1.212 26 F CB -0.458 38.340 39.000 -0.336 0.000 0.975 26 F HN 0.140 nan 8.300 nan 0.000 0.476 27 F N 0.325 120.164 119.950 -0.185 0.000 2.206 27 F HA 0.037 4.564 4.527 0.000 0.000 0.298 27 F C 2.623 178.086 175.800 -0.562 0.000 1.090 27 F CA 1.286 59.100 58.000 -0.310 0.000 1.323 27 F CB -1.322 37.580 39.000 -0.163 0.000 1.028 27 F HN 0.057 nan 8.300 nan 0.000 0.492 28 G N 0.410 108.786 108.800 -0.707 0.000 2.484 28 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.215 28 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.215 28 G C 1.718 176.244 174.900 -0.624 0.000 1.219 28 G CA 0.941 45.137 45.100 -1.506 0.000 0.791 28 G HN 0.264 nan 8.290 nan 0.000 0.550 29 L N 0.801 121.798 121.223 -0.376 0.000 2.056 29 L HA 0.021 4.361 4.340 -0.001 0.000 0.207 29 L C 3.229 180.003 176.870 -0.160 0.000 1.078 29 L CA 1.060 55.806 54.840 -0.157 0.000 0.749 29 L CB -1.026 40.930 42.059 -0.171 0.000 0.901 29 L HN 0.356 nan 8.230 nan 0.000 0.433 30 G N 0.201 108.811 108.800 -0.317 0.000 2.442 30 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.219 30 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.219 30 G C 1.750 176.657 174.900 0.011 0.000 1.141 30 G CA 1.160 46.100 45.100 -0.267 0.000 0.763 30 G HN 0.515 nan 8.290 nan 0.000 0.554 31 S N -0.024 115.643 115.700 -0.055 0.000 2.561 31 S HA 0.462 4.932 4.470 -0.001 0.000 0.225 31 S C 2.070 176.742 174.600 0.120 0.000 0.977 31 S CA 1.013 59.230 58.200 0.029 0.000 0.926 31 S CB 0.192 63.383 63.200 -0.015 0.000 0.769 31 S HN 0.543 nan 8.310 nan 0.000 0.533 32 A N 0.849 123.745 122.820 0.125 0.000 2.252 32 A HA 0.504 4.824 4.320 -0.001 0.000 0.213 32 A C 0.755 178.380 177.584 0.068 0.000 1.188 32 A CA -0.415 51.689 52.037 0.112 0.000 0.863 32 A CB -0.174 18.906 19.000 0.135 0.000 0.893 32 A HN 0.510 nan 8.150 nan 0.000 0.495 33 L N 1.345 122.608 121.223 0.066 0.000 2.490 33 L HA 0.033 4.372 4.340 -0.001 0.000 0.274 33 L C 0.185 176.966 176.870 -0.148 0.000 1.201 33 L CA -0.033 54.702 54.840 -0.175 0.000 0.869 33 L CB 0.399 42.123 42.059 -0.560 0.000 1.123 33 L HN 0.248 nan 8.230 nan 0.000 0.484 34 K N 3.950 124.234 120.400 -0.193 0.000 2.360 34 K HA -0.013 4.307 4.320 -0.001 0.000 0.225 34 K C -0.815 175.705 176.600 -0.134 0.000 1.246 34 K CA 0.051 56.279 56.287 -0.098 0.000 1.198 34 K CB -0.535 31.912 32.500 -0.088 0.000 1.348 34 K HN 0.366 nan 8.250 nan 0.000 0.232 35 W N 3.477 124.749 121.300 -0.046 0.000 2.591 35 W HA 0.022 4.682 4.660 -0.000 0.000 0.330 35 W C -0.969 175.529 176.519 -0.034 0.000 1.435 35 W CA -1.678 55.640 57.345 -0.045 0.000 1.350 35 W CB 0.069 29.500 29.460 -0.048 0.000 1.434 35 W HN 0.380 nan 8.180 nan 0.000 0.553 36 P HA -0.200 nan 4.420 nan 0.000 0.218 36 P C 1.346 178.701 177.300 0.093 0.000 1.149 36 P CA 1.877 65.020 63.100 0.071 0.000 0.817 36 P CB 0.124 31.843 31.700 0.032 0.000 0.785 37 S N 0.453 116.237 115.700 0.141 0.000 2.380 37 S HA -0.038 4.431 4.470 -0.001 0.000 0.229 37 S C 1.285 175.930 174.600 0.075 0.000 1.043 37 S CA 1.535 59.801 58.200 0.109 0.000 1.038 37 S CB -0.750 62.541 63.200 0.150 0.000 0.872 37 S HN 0.438 nan 8.310 nan 0.000 0.456 38 A N 0.443 123.324 122.820 0.102 0.000 2.483 38 A HA 0.471 4.791 4.320 -0.001 0.000 0.298 38 A C -0.624 177.017 177.584 0.095 0.000 1.052 38 A CA -0.825 51.250 52.037 0.063 0.000 0.978 38 A CB 0.186 19.195 19.000 0.017 0.000 1.506 38 A HN 0.231 nan 8.150 nan 0.000 0.388 39 L N 3.516 124.787 121.223 0.081 0.000 2.559 39 L HA 0.184 4.523 4.340 -0.001 0.000 0.274 39 L C -1.626 175.288 176.870 0.074 0.000 1.205 39 L CA -1.033 53.859 54.840 0.088 0.000 0.907 39 L CB 0.078 42.168 42.059 0.051 0.000 1.153 39 L HN 0.460 nan 8.230 nan 0.000 0.490 40 P HA 0.010 nan 4.420 nan 0.000 0.262 40 P C 0.085 177.404 177.300 0.032 0.000 1.182 40 P CA -0.123 63.014 63.100 0.062 0.000 0.761 40 P CB 0.431 32.186 31.700 0.091 0.000 0.795 41 T N -0.051 114.513 114.554 0.016 0.000 2.793 41 T HA 0.290 4.640 4.350 -0.001 0.000 0.299 41 T C 1.422 176.117 174.700 -0.008 0.000 1.038 41 T CA -0.481 61.624 62.100 0.009 0.000 0.948 41 T CB 0.265 69.140 68.868 0.012 0.000 1.231 41 T HN 0.175 nan 8.240 nan 0.000 0.538 42 I N -0.059 120.501 120.570 -0.016 0.000 2.500 42 I HA 0.041 4.211 4.170 -0.001 0.000 0.252 42 I C 2.225 178.321 176.117 -0.035 0.000 1.142 42 I CA 0.549 61.814 61.300 -0.059 0.000 1.451 42 I CB -0.223 37.712 38.000 -0.109 0.000 1.093 42 I HN 0.478 nan 8.210 nan 0.000 0.430 43 L N 0.506 121.725 121.223 -0.007 0.000 2.156 43 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 43 L C 2.407 179.271 176.870 -0.010 0.000 1.095 43 L CA 1.694 56.533 54.840 -0.001 0.000 0.770 43 L CB -0.658 41.407 42.059 0.009 0.000 0.914 43 L HN 0.244 nan 8.230 nan 0.000 0.439 44 Q N -0.265 119.530 119.800 -0.009 0.000 2.030 44 Q HA -0.238 4.102 4.340 -0.001 0.000 0.204 44 Q C 2.160 178.158 176.000 -0.004 0.000 0.986 44 Q CA 2.778 58.576 55.803 -0.008 0.000 0.843 44 Q CB -0.277 28.458 28.738 -0.004 0.000 0.904 44 Q HN 0.628 nan 8.270 nan 0.000 0.420 45 I N 0.279 120.848 120.570 -0.001 0.000 2.233 45 I HA -0.204 3.965 4.170 -0.001 0.000 0.243 45 I C 2.420 178.525 176.117 -0.021 0.000 1.093 45 I CA 0.834 62.150 61.300 0.026 0.000 1.380 45 I CB -0.426 37.577 38.000 0.006 0.000 1.067 45 I HN 0.338 nan 8.210 nan 0.000 0.413 46 A N 0.810 123.574 122.820 -0.094 0.000 1.877 46 A HA -0.187 4.133 4.320 -0.001 0.000 0.216 46 A C 2.325 179.857 177.584 -0.087 0.000 1.186 46 A CA 1.485 53.418 52.037 -0.173 0.000 0.620 46 A CB -0.942 18.042 19.000 -0.026 0.000 0.822 46 A HN 0.376 nan 8.150 nan 0.000 0.443 47 L N -0.886 120.319 121.223 -0.031 0.000 2.083 47 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 47 L C 3.033 179.892 176.870 -0.018 0.000 1.083 47 L CA 0.996 55.826 54.840 -0.017 0.000 0.752 47 L CB -0.343 41.705 42.059 -0.018 0.000 0.899 47 L HN 0.468 nan 8.230 nan 0.000 0.433 48 A N -0.777 122.037 122.820 -0.011 0.000 1.930 48 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 48 A C 2.014 179.571 177.584 -0.047 0.000 1.175 48 A CA 1.255 53.272 52.037 -0.033 0.000 0.627 48 A CB -0.692 18.293 19.000 -0.027 0.000 0.815 48 A HN 0.328 nan 8.150 nan 0.000 0.443 49 F N 0.243 120.088 119.950 -0.176 0.000 2.163 49 F HA 0.008 4.535 4.527 -0.001 0.000 0.297 49 F C 2.633 178.450 175.800 0.029 0.000 1.094 49 F CA 1.210 59.154 58.000 -0.094 0.000 1.290 49 F CB -0.497 38.248 39.000 -0.424 0.000 1.017 49 F HN 0.306 nan 8.300 nan 0.000 0.483 50 G N 0.032 108.913 108.800 0.135 0.000 2.421 50 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.216 50 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.216 50 G C 1.624 176.536 174.900 0.020 0.000 1.171 50 G CA 0.794 45.943 45.100 0.083 0.000 0.775 50 G HN 0.307 nan 8.290 nan 0.000 0.543 51 L N 0.598 121.811 121.223 -0.016 0.000 2.395 51 L HA 0.107 4.447 4.340 -0.001 0.000 0.218 51 L C 3.250 180.060 176.870 -0.101 0.000 1.130 51 L CA 0.499 55.301 54.840 -0.064 0.000 0.826 51 L CB -0.248 41.760 42.059 -0.084 0.000 0.941 51 L HN 0.317 nan 8.230 nan 0.000 0.451 52 A N 0.585 123.357 122.820 -0.080 0.000 1.873 52 A HA -0.142 4.178 4.320 -0.001 0.000 0.215 52 A C 2.145 179.711 177.584 -0.030 0.000 1.186 52 A CA 1.164 53.153 52.037 -0.081 0.000 0.616 52 A CB -0.310 18.711 19.000 0.034 0.000 0.823 52 A HN 0.197 nan 8.150 nan 0.000 0.442 53 I N 0.089 120.651 120.570 -0.013 0.000 2.202 53 I HA -0.154 4.016 4.170 -0.001 0.000 0.242 53 I C 2.726 178.784 176.117 -0.099 0.000 1.091 53 I CA 1.481 62.707 61.300 -0.122 0.000 1.368 53 I CB -2.006 35.888 38.000 -0.176 0.000 1.058 53 I HN 0.350 nan 8.210 nan 0.000 0.410 54 G N 0.493 109.250 108.800 -0.072 0.000 2.476 54 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.218 54 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.218 54 G C 1.683 176.537 174.900 -0.077 0.000 1.164 54 G CA 1.598 46.656 45.100 -0.069 0.000 0.768 54 G HN 0.324 nan 8.290 nan 0.000 0.560 55 T N 1.304 115.803 114.554 -0.092 0.000 2.652 55 T HA -0.045 4.305 4.350 -0.001 0.000 0.267 55 T C 2.414 177.060 174.700 -0.090 0.000 1.039 55 T CA 1.011 63.050 62.100 -0.103 0.000 1.153 55 T CB -0.259 68.518 68.868 -0.152 0.000 0.863 55 T HN 0.129 nan 8.240 nan 0.000 0.428 56 L N 0.592 121.759 121.223 -0.093 0.000 2.083 56 L HA -0.117 4.223 4.340 -0.001 0.000 0.209 56 L C 3.029 179.851 176.870 -0.081 0.000 1.083 56 L CA 1.221 56.009 54.840 -0.086 0.000 0.752 56 L CB -0.697 41.310 42.059 -0.086 0.000 0.899 56 L HN 0.273 nan 8.230 nan 0.000 0.433 57 A N -0.942 121.829 122.820 -0.081 0.000 1.877 57 A HA -0.225 4.095 4.320 -0.001 0.000 0.216 57 A C 2.248 179.803 177.584 -0.049 0.000 1.186 57 A CA 1.242 53.240 52.037 -0.066 0.000 0.620 57 A CB -0.413 18.547 19.000 -0.066 0.000 0.822 57 A HN 0.337 nan 8.150 nan 0.000 0.443 58 Q N -0.481 119.290 119.800 -0.050 0.000 2.061 58 Q HA -0.157 4.183 4.340 -0.001 0.000 0.204 58 Q C 2.420 178.400 176.000 -0.034 0.000 0.984 58 Q CA 1.982 57.761 55.803 -0.039 0.000 0.846 58 Q CB -0.675 28.037 28.738 -0.042 0.000 0.902 58 Q HN 0.632 nan 8.270 nan 0.000 0.421 59 A N -0.529 122.266 122.820 -0.041 0.000 1.929 59 A HA -0.013 4.307 4.320 -0.001 0.000 0.216 59 A C 1.828 179.395 177.584 -0.028 0.000 1.176 59 A CA 1.002 53.019 52.037 -0.033 0.000 0.628 59 A CB -0.054 18.921 19.000 -0.042 0.000 0.816 59 A HN 0.345 nan 8.150 nan 0.000 0.444 60 L N -2.235 118.963 121.223 -0.041 0.000 3.217 60 L HA 0.219 4.559 4.340 -0.001 0.000 0.288 60 L C 2.234 179.078 176.870 -0.044 0.000 1.202 60 L CA 0.317 55.133 54.840 -0.040 0.000 1.027 60 L CB 0.156 42.175 42.059 -0.066 0.000 1.427 60 L HN 0.390 nan 8.230 nan 0.000 0.600 61 G N 2.221 110.998 108.800 -0.039 0.000 2.505 61 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.220 61 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.220 61 G C -0.842 174.056 174.900 -0.004 0.000 1.145 61 G CA 1.017 46.104 45.100 -0.022 0.000 0.761 61 G HN 0.282 nan 8.290 nan 0.000 0.571 62 P HA 0.076 nan 4.420 nan 0.000 0.230 62 P C 1.691 179.002 177.300 0.019 0.000 1.158 62 P CA 0.313 63.422 63.100 0.014 0.000 0.769 62 P CB 0.228 31.935 31.700 0.012 0.000 0.807 63 V N -0.240 119.680 119.914 0.009 0.000 2.331 63 V HA -0.085 4.035 4.120 -0.001 0.000 0.242 63 V C 2.108 178.207 176.094 0.009 0.000 1.034 63 V CA 2.347 64.658 62.300 0.018 0.000 1.027 63 V CB -1.089 30.749 31.823 0.025 0.000 0.667 63 V HN 0.269 nan 8.190 nan 0.000 0.457 64 S N -1.300 114.379 115.700 -0.035 0.000 2.603 64 S HA 0.416 4.886 4.470 -0.001 0.000 0.232 64 S C 1.458 176.038 174.600 -0.033 0.000 1.016 64 S CA 0.940 59.106 58.200 -0.057 0.000 0.976 64 S CB 1.159 64.186 63.200 -0.288 0.000 0.921 64 S HN 1.148 nan 8.310 nan 0.000 0.516 65 G N 1.184 109.983 108.800 -0.001 0.000 2.241 65 G HA2 -0.028 3.931 3.960 -0.001 0.000 0.244 65 G HA3 -0.028 3.931 3.960 -0.001 0.000 0.244 65 G C 1.100 176.039 174.900 0.064 0.000 0.998 65 G CA 0.134 45.273 45.100 0.066 0.000 0.621 65 G HN 1.880 nan 8.290 nan 0.000 0.519 66 G N -0.140 108.619 108.800 -0.069 0.000 2.386 66 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.295 66 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.295 66 G C 0.735 175.650 174.900 0.025 0.000 0.979 66 G CA 1.491 46.542 45.100 -0.081 0.000 1.193 66 G HN 1.048 nan 8.290 nan 0.000 0.508 67 H N 0.238 119.262 119.070 -0.078 0.000 2.270 67 H HA -0.028 4.527 4.556 -0.001 0.000 0.299 67 H C 2.207 177.465 175.328 -0.117 0.000 1.077 67 H CA 0.817 56.843 56.048 -0.037 0.000 1.294 67 H CB 0.008 29.807 29.762 0.062 0.000 1.371 67 H HN 0.698 nan 8.280 nan 0.000 0.491 68 I N 0.947 121.506 120.570 -0.018 0.000 6.267 68 I HA -0.315 3.854 4.170 -0.001 0.000 0.126 68 I C -0.319 175.731 176.117 -0.112 0.000 1.812 68 I CA 0.329 61.559 61.300 -0.116 0.000 2.110 68 I CB -1.545 36.314 38.000 -0.234 0.000 3.441 68 I HN 0.476 nan 8.210 nan 0.000 0.191 69 N N -0.477 118.212 118.700 -0.018 0.000 3.392 69 N HA 0.214 4.953 4.740 -0.001 0.000 0.223 69 N C -2.128 173.389 175.510 0.011 0.000 1.137 69 N CA -1.345 51.683 53.050 -0.037 0.000 0.991 69 N CB 1.510 39.937 38.487 -0.099 0.000 1.602 69 N HN -0.358 nan 8.380 nan 0.000 0.702 70 P HA -0.192 nan 4.420 nan 0.000 0.217 70 P C 1.114 178.444 177.300 0.049 0.000 1.162 70 P CA 2.748 65.876 63.100 0.045 0.000 0.901 70 P CB 0.193 31.879 31.700 -0.023 0.000 0.793 71 A N -1.131 121.690 122.820 0.001 0.000 1.903 71 A HA -0.242 4.077 4.320 -0.001 0.000 0.219 71 A C 2.256 179.864 177.584 0.040 0.000 1.191 71 A CA 2.050 54.102 52.037 0.025 0.000 0.638 71 A CB -1.714 17.278 19.000 -0.014 0.000 0.823 71 A HN 0.161 nan 8.150 nan 0.000 0.451 72 I N -1.180 119.389 120.570 -0.002 0.000 2.333 72 I HA -0.159 4.010 4.170 -0.001 0.000 0.246 72 I C 2.611 178.680 176.117 -0.079 0.000 1.106 72 I CA 1.517 62.805 61.300 -0.020 0.000 1.411 72 I CB -0.401 37.542 38.000 -0.095 0.000 1.082 72 I HN 0.258 nan 8.210 nan 0.000 0.420 73 T N 1.419 115.925 114.554 -0.080 0.000 2.652 73 T HA -0.162 4.187 4.350 -0.001 0.000 0.267 73 T C 1.935 176.666 174.700 0.051 0.000 1.039 73 T CA 1.452 63.537 62.100 -0.025 0.000 1.153 73 T CB -0.438 68.632 68.868 0.336 0.000 0.863 73 T HN 0.206 nan 8.240 nan 0.000 0.428 74 L N 0.855 122.135 121.223 0.095 0.000 2.043 74 L HA -0.171 4.169 4.340 -0.001 0.000 0.212 74 L C 2.961 179.883 176.870 0.087 0.000 1.075 74 L CA 1.451 56.356 54.840 0.108 0.000 0.752 74 L CB -0.668 41.468 42.059 0.129 0.000 0.891 74 L HN 0.249 nan 8.230 nan 0.000 0.432 75 A N -0.323 122.554 122.820 0.096 0.000 1.968 75 A HA -0.040 4.280 4.320 -0.001 0.000 0.217 75 A C 2.213 179.816 177.584 0.030 0.000 1.169 75 A CA 0.989 53.102 52.037 0.127 0.000 0.638 75 A CB -0.504 18.652 19.000 0.261 0.000 0.812 75 A HN 0.365 nan 8.150 nan 0.000 0.446 76 L N -0.746 120.465 121.223 -0.019 0.000 2.291 76 L HA -0.097 4.242 4.340 -0.001 0.000 0.214 76 L C 2.361 179.128 176.870 -0.171 0.000 1.120 76 L CA 0.322 55.060 54.840 -0.169 0.000 0.799 76 L CB -0.408 41.572 42.059 -0.132 0.000 0.925 76 L HN 0.432 nan 8.230 nan 0.000 0.446 77 L N -0.269 120.922 121.223 -0.054 0.000 1.948 77 L HA -0.143 4.197 4.340 -0.001 0.000 0.212 77 L C 2.467 179.325 176.870 -0.021 0.000 1.074 77 L CA 1.829 56.659 54.840 -0.018 0.000 0.753 77 L CB -0.728 41.358 42.059 0.045 0.000 0.888 77 L HN -0.061 nan 8.230 nan 0.000 0.432 78 V N 0.618 120.545 119.914 0.023 0.000 2.317 78 V HA -0.295 3.825 4.120 -0.001 0.000 0.251 78 V C 2.391 178.528 176.094 0.073 0.000 1.065 78 V CA 1.904 64.251 62.300 0.077 0.000 1.049 78 V CB -1.876 30.010 31.823 0.105 0.000 0.651 78 V HN 0.681 nan 8.190 nan 0.000 0.450 79 G N -1.202 107.512 108.800 -0.142 0.000 2.956 79 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.207 79 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.207 79 G C 0.673 175.332 174.900 -0.402 0.000 1.162 79 G CA 0.461 45.290 45.100 -0.451 0.000 0.796 79 G HN 0.710 nan 8.290 nan 0.000 0.527 80 N N -1.585 117.026 118.700 -0.149 0.000 2.754 80 N HA -0.222 4.518 4.740 -0.001 0.000 0.248 80 N C 1.211 176.555 175.510 -0.276 0.000 1.093 80 N CA 0.381 53.356 53.050 -0.125 0.000 0.699 80 N CB -0.305 38.185 38.487 0.006 0.000 1.016 80 N HN 0.373 nan 8.380 nan 0.000 0.552 81 Q N 0.161 119.745 119.800 -0.359 0.000 2.391 81 Q HA 0.389 4.729 4.340 -0.001 0.000 0.211 81 Q C 0.455 176.357 176.000 -0.163 0.000 0.908 81 Q CA 0.797 56.387 55.803 -0.355 0.000 0.920 81 Q CB 0.587 29.023 28.738 -0.503 0.000 1.056 81 Q HN 0.690 nan 8.270 nan 0.000 0.523 82 I N -4.012 116.494 120.570 -0.106 0.000 3.102 82 I HA 0.571 4.741 4.170 -0.001 0.000 0.310 82 I C -0.402 175.707 176.117 -0.013 0.000 1.246 82 I CA -1.483 59.796 61.300 -0.034 0.000 0.979 82 I CB 1.924 39.925 38.000 0.002 0.000 1.267 82 I HN -0.180 nan 8.210 nan 0.000 0.451 83 S N 2.566 118.276 115.700 0.016 0.000 2.564 83 S HA 0.197 4.667 4.470 -0.001 0.000 0.278 83 S C 0.891 175.534 174.600 0.071 0.000 1.333 83 S CA -0.463 57.762 58.200 0.042 0.000 1.048 83 S CB 1.288 64.523 63.200 0.058 0.000 0.900 83 S HN 0.849 nan 8.310 nan 0.000 0.505 84 L N 3.216 124.483 121.223 0.074 0.000 2.129 84 L HA -0.043 4.296 4.340 -0.001 0.000 0.212 84 L C 1.950 178.929 176.870 0.182 0.000 1.087 84 L CA 1.720 56.623 54.840 0.105 0.000 0.757 84 L CB -0.372 41.728 42.059 0.068 0.000 0.896 84 L HN 0.857 nan 8.230 nan 0.000 0.434 85 L N -1.025 120.317 121.223 0.199 0.000 2.418 85 L HA -0.003 4.337 4.340 -0.001 0.000 0.218 85 L C 2.573 179.796 176.870 0.589 0.000 1.125 85 L CA 0.757 55.825 54.840 0.381 0.000 0.835 85 L CB -0.354 41.871 42.059 0.276 0.000 0.953 85 L HN 0.218 nan 8.230 nan 0.000 0.454 86 R N -0.248 120.464 120.500 0.354 0.000 2.153 86 R HA -0.060 4.280 4.340 -0.001 0.000 0.218 86 R C 2.163 178.451 176.300 -0.021 0.000 1.072 86 R CA 1.032 57.250 56.100 0.196 0.000 0.990 86 R CB -0.047 30.190 30.300 -0.106 0.000 0.889 86 R HN 0.314 nan 8.270 nan 0.000 0.452 87 A N 0.625 123.520 122.820 0.125 0.000 1.898 87 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 87 A C 1.874 179.630 177.584 0.287 0.000 1.181 87 A CA 1.158 53.310 52.037 0.191 0.000 0.620 87 A CB -0.642 18.459 19.000 0.169 0.000 0.819 87 A HN 0.539 nan 8.150 nan 0.000 0.442 88 F N -0.744 119.309 119.950 0.172 0.000 2.149 88 F HA 0.007 4.534 4.527 -0.001 0.000 0.294 88 F C 1.869 177.720 175.800 0.085 0.000 1.095 88 F CA 1.272 59.325 58.000 0.088 0.000 1.276 88 F CB -0.353 38.643 39.000 -0.005 0.000 1.023 88 F HN 0.169 nan 8.300 nan 0.000 0.480 89 F N -0.414 119.632 119.950 0.160 0.000 2.075 89 F HA -0.240 4.287 4.527 -0.000 0.000 0.297 89 F C 2.323 178.189 175.800 0.111 0.000 1.113 89 F CA 1.794 59.838 58.000 0.073 0.000 1.218 89 F CB -1.118 38.068 39.000 0.310 0.000 0.984 89 F HN -0.032 nan 8.300 nan 0.000 0.472 90 Y N 0.115 120.503 120.300 0.148 0.000 2.114 90 Y HA -0.238 4.312 4.550 -0.001 0.000 0.282 90 Y C 2.566 178.498 175.900 0.053 0.000 1.165 90 Y CA 0.948 59.087 58.100 0.065 0.000 1.148 90 Y CB -1.377 37.142 38.460 0.100 0.000 0.972 90 Y HN -0.158 nan 8.280 nan 0.000 0.504 91 V N -0.260 119.782 119.914 0.214 0.000 2.261 91 V HA -0.340 3.780 4.120 -0.001 0.000 0.246 91 V C 2.584 178.692 176.094 0.023 0.000 1.047 91 V CA 1.794 64.161 62.300 0.112 0.000 1.015 91 V CB -1.488 30.401 31.823 0.110 0.000 0.642 91 V HN 0.436 nan 8.190 nan 0.000 0.446 92 A N 0.089 122.834 122.820 -0.124 0.000 1.892 92 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 92 A C 2.423 180.010 177.584 0.004 0.000 1.188 92 A CA 2.449 54.395 52.037 -0.152 0.000 0.631 92 A CB -0.966 17.778 19.000 -0.426 0.000 0.822 92 A HN 0.625 nan 8.150 nan 0.000 0.447 93 A N -1.220 121.628 122.820 0.047 0.000 1.978 93 A HA -0.208 4.112 4.320 -0.001 0.000 0.220 93 A C 2.112 179.802 177.584 0.176 0.000 1.170 93 A CA 1.845 53.958 52.037 0.127 0.000 0.636 93 A CB -0.470 18.595 19.000 0.108 0.000 0.810 93 A HN 0.676 nan 8.150 nan 0.000 0.448 94 Q N -0.545 119.318 119.800 0.105 0.000 2.020 94 Q HA 0.011 4.350 4.340 -0.001 0.000 0.198 94 Q C 2.068 178.153 176.000 0.142 0.000 0.974 94 Q CA 1.350 57.207 55.803 0.091 0.000 0.829 94 Q CB -0.270 28.506 28.738 0.063 0.000 0.894 94 Q HN 0.675 nan 8.270 nan 0.000 0.433 95 L N -0.132 121.182 121.223 0.152 0.000 2.079 95 L HA -0.200 4.140 4.340 -0.001 0.000 0.210 95 L C 2.250 179.305 176.870 0.308 0.000 1.081 95 L CA 0.798 55.783 54.840 0.242 0.000 0.752 95 L CB -0.444 41.714 42.059 0.165 0.000 0.896 95 L HN 0.139 nan 8.230 nan 0.000 0.433 96 V N -0.093 119.979 119.914 0.262 0.000 2.379 96 V HA -0.125 3.995 4.120 -0.001 0.000 0.245 96 V C 2.633 178.925 176.094 0.330 0.000 1.044 96 V CA 1.759 64.232 62.300 0.288 0.000 1.036 96 V CB -1.101 30.870 31.823 0.246 0.000 0.664 96 V HN 0.538 nan 8.190 nan 0.000 0.453 97 G N 0.074 109.074 108.800 0.334 0.000 2.459 97 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.217 97 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.217 97 G C 1.799 176.711 174.900 0.020 0.000 1.183 97 G CA 1.197 46.316 45.100 0.031 0.000 0.776 97 G HN 0.595 nan 8.290 nan 0.000 0.552 98 A N 0.885 123.767 122.820 0.102 0.000 1.908 98 A HA -0.040 4.280 4.320 -0.001 0.000 0.218 98 A C 2.423 180.060 177.584 0.088 0.000 1.181 98 A CA 1.526 53.624 52.037 0.102 0.000 0.627 98 A CB -0.392 18.705 19.000 0.162 0.000 0.818 98 A HN 0.419 nan 8.150 nan 0.000 0.445 99 I N -0.336 120.315 120.570 0.136 0.000 2.163 99 I HA -0.297 3.873 4.170 -0.001 0.000 0.243 99 I C 2.931 179.093 176.117 0.076 0.000 1.085 99 I CA 1.289 62.646 61.300 0.095 0.000 1.347 99 I CB -0.598 37.483 38.000 0.135 0.000 1.044 99 I HN 0.366 nan 8.210 nan 0.000 0.408 100 A N 1.125 124.008 122.820 0.105 0.000 1.969 100 A HA -0.045 4.274 4.320 -0.001 0.000 0.218 100 A C 2.434 180.045 177.584 0.044 0.000 1.169 100 A CA 1.670 53.761 52.037 0.089 0.000 0.635 100 A CB -1.236 17.849 19.000 0.141 0.000 0.810 100 A HN 0.465 nan 8.150 nan 0.000 0.445 101 G N -0.312 108.498 108.800 0.017 0.000 2.433 101 G HA2 0.009 3.969 3.960 -0.001 0.000 0.216 101 G HA3 0.009 3.969 3.960 -0.001 0.000 0.216 101 G C 1.774 176.722 174.900 0.080 0.000 1.186 101 G CA 1.370 46.493 45.100 0.038 0.000 0.779 101 G HN 0.776 nan 8.290 nan 0.000 0.543 102 A N 0.857 123.695 122.820 0.031 0.000 1.940 102 A HA 0.120 4.440 4.320 -0.001 0.000 0.219 102 A C 2.663 180.288 177.584 0.069 0.000 1.176 102 A CA 2.173 54.220 52.037 0.017 0.000 0.631 102 A CB -1.050 17.935 19.000 -0.026 0.000 0.814 102 A HN 0.545 nan 8.150 nan 0.000 0.446 103 G N 0.259 109.099 108.800 0.067 0.000 2.453 103 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.215 103 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.215 103 G C 1.462 176.452 174.900 0.149 0.000 1.201 103 G CA 1.241 46.396 45.100 0.091 0.000 0.784 103 G HN 0.468 nan 8.290 nan 0.000 0.545 104 I N 0.296 120.943 120.570 0.128 0.000 2.226 104 I HA -0.117 4.053 4.170 -0.001 0.000 0.245 104 I C 2.537 178.790 176.117 0.227 0.000 1.100 104 I CA 0.640 62.020 61.300 0.134 0.000 1.374 104 I CB -0.365 37.655 38.000 0.032 0.000 1.057 104 I HN 0.170 nan 8.210 nan 0.000 0.413 105 L N 0.041 121.435 121.223 0.286 0.000 1.989 105 L HA -0.281 4.058 4.340 -0.001 0.000 0.211 105 L C 2.535 179.454 176.870 0.082 0.000 1.071 105 L CA 1.898 56.833 54.840 0.158 0.000 0.749 105 L CB -0.995 41.012 42.059 -0.087 0.000 0.890 105 L HN 0.299 nan 8.230 nan 0.000 0.431 106 Y N 0.381 120.673 120.300 -0.013 0.000 2.096 106 Y HA -0.285 4.265 4.550 -0.001 0.000 0.278 106 Y C 2.151 178.043 175.900 -0.013 0.000 1.192 106 Y CA 2.267 60.349 58.100 -0.031 0.000 1.143 106 Y CB -0.867 37.579 38.460 -0.024 0.000 0.963 106 Y HN 0.243 nan 8.280 nan 0.000 0.505 107 G N -1.694 107.153 108.800 0.079 0.000 2.650 107 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.214 107 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.214 107 G C 1.376 176.255 174.900 -0.036 0.000 1.136 107 G CA 0.750 45.844 45.100 -0.010 0.000 0.789 107 G HN 0.407 nan 8.290 nan 0.000 0.536 108 V N 0.012 119.931 119.914 0.008 0.000 3.565 108 V HA 0.558 4.678 4.120 -0.001 0.000 0.260 108 V C 1.437 177.532 176.094 0.001 0.000 1.231 108 V CA 0.709 63.032 62.300 0.038 0.000 1.100 108 V CB 0.256 32.167 31.823 0.147 0.000 0.807 108 V HN 0.391 nan 8.190 nan 0.000 0.454 109 A N 1.327 124.099 122.820 -0.081 0.000 2.304 109 A HA 0.709 5.029 4.320 -0.001 0.000 0.301 109 A C -2.500 174.980 177.584 -0.174 0.000 1.132 109 A CA -1.325 50.642 52.037 -0.116 0.000 0.819 109 A CB 0.137 19.002 19.000 -0.227 0.000 1.094 109 A HN 0.271 nan 8.150 nan 0.000 0.492 110 P HA 0.126 nan 4.420 nan 0.000 0.269 110 P C 0.816 177.991 177.300 -0.208 0.000 1.209 110 P CA -0.314 62.705 63.100 -0.136 0.000 0.776 110 P CB 0.506 32.169 31.700 -0.063 0.000 0.876 111 L N 2.111 123.236 121.223 -0.164 0.000 2.127 111 L HA -0.220 4.120 4.340 -0.001 0.000 0.211 111 L C 1.885 178.657 176.870 -0.164 0.000 1.089 111 L CA 1.651 56.392 54.840 -0.165 0.000 0.757 111 L CB -0.503 41.486 42.059 -0.117 0.000 0.899 111 L HN 0.384 nan 8.230 nan 0.000 0.434 112 N N -0.701 117.909 118.700 -0.149 0.000 2.289 112 N HA -0.120 4.620 4.740 -0.001 0.000 0.184 112 N C 1.628 176.999 175.510 -0.232 0.000 1.016 112 N CA 1.319 54.282 53.050 -0.144 0.000 0.872 112 N CB -0.054 38.377 38.487 -0.093 0.000 0.973 112 N HN 0.436 nan 8.380 nan 0.000 0.433 113 A N 0.497 123.098 122.820 -0.366 0.000 1.973 113 A HA 0.099 4.418 4.320 -0.001 0.000 0.210 113 A C 2.133 179.410 177.584 -0.512 0.000 1.200 113 A CA 0.066 51.725 52.037 -0.630 0.000 0.707 113 A CB -0.097 18.151 19.000 -1.253 0.000 0.862 113 A HN 0.049 nan 8.150 nan 0.000 0.461 114 R N -0.410 119.861 120.500 -0.381 0.000 2.196 114 R HA -0.204 4.136 4.340 -0.001 0.000 0.244 114 R C 1.660 177.843 176.300 -0.195 0.000 1.121 114 R CA 1.751 57.691 56.100 -0.267 0.000 0.930 114 R CB -1.005 29.167 30.300 -0.213 0.000 0.890 114 R HN 0.720 nan 8.270 nan 0.000 0.435 115 G N -0.086 108.619 108.800 -0.159 0.000 2.594 115 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.297 115 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.297 115 G C 0.106 174.968 174.900 -0.064 0.000 1.273 115 G CA 0.671 45.705 45.100 -0.109 0.000 0.974 115 G HN 0.503 nan 8.290 nan 0.000 0.552 116 N N 0.646 119.313 118.700 -0.055 0.000 2.322 116 N HA 0.315 5.054 4.740 -0.001 0.000 0.216 116 N C 1.071 176.557 175.510 -0.040 0.000 1.144 116 N CA 0.690 53.721 53.050 -0.031 0.000 0.830 116 N CB 0.090 38.564 38.487 -0.022 0.000 1.034 116 N HN 1.083 nan 8.380 nan 0.000 0.484 117 L N -0.455 120.734 121.223 -0.057 0.000 3.678 117 L HA -0.361 3.978 4.340 -0.001 0.000 0.425 117 L C 0.127 176.955 176.870 -0.071 0.000 1.240 117 L CA 0.602 55.405 54.840 -0.063 0.000 0.876 117 L CB -1.476 40.577 42.059 -0.010 0.000 1.766 117 L HN 0.327 nan 8.230 nan 0.000 0.917 118 A N -1.378 121.398 122.820 -0.073 0.000 2.687 118 A HA -0.112 4.207 4.320 -0.001 0.000 0.299 118 A C 0.624 178.167 177.584 -0.068 0.000 1.497 118 A CA 1.105 53.106 52.037 -0.060 0.000 0.751 118 A CB -2.463 16.516 19.000 -0.036 0.000 1.048 118 A HN 1.858 nan 8.150 nan 0.000 0.464 119 V N -1.457 118.414 119.914 -0.071 0.000 2.924 119 V HA 0.367 4.486 4.120 -0.001 0.000 0.305 119 V C 0.962 176.986 176.094 -0.117 0.000 1.073 119 V CA -0.853 61.393 62.300 -0.088 0.000 1.098 119 V CB 0.442 32.229 31.823 -0.059 0.000 1.000 119 V HN 0.532 nan 8.190 nan 0.000 0.484 120 N N 1.421 119.994 118.700 -0.212 0.000 2.326 120 N HA 0.549 5.288 4.740 -0.001 0.000 0.239 120 N C -0.105 175.342 175.510 -0.105 0.000 1.301 120 N CA 0.677 53.517 53.050 -0.350 0.000 0.909 120 N CB 1.215 39.117 38.487 -0.975 0.000 1.156 120 N HN 1.294 nan 8.380 nan 0.000 0.462 121 A N 1.153 123.966 122.820 -0.012 0.000 2.171 121 A HA 0.165 4.485 4.320 -0.001 0.000 0.303 121 A C -0.616 177.068 177.584 0.167 0.000 1.009 121 A CA -0.714 51.411 52.037 0.147 0.000 1.015 121 A CB -0.301 18.739 19.000 0.065 0.000 1.372 121 A HN 0.608 nan 8.150 nan 0.000 0.355 122 L N 3.177 124.557 121.223 0.261 0.000 2.525 122 L HA 0.179 4.519 4.340 -0.001 0.000 0.278 122 L C 0.879 177.821 176.870 0.118 0.000 1.218 122 L CA -0.069 54.883 54.840 0.187 0.000 0.878 122 L CB 0.448 42.589 42.059 0.135 0.000 1.127 122 L HN 0.828 nan 8.230 nan 0.000 0.492 123 N N 4.040 122.803 118.700 0.104 0.000 2.492 123 N HA -0.070 4.669 4.740 -0.001 0.000 0.262 123 N C 0.288 175.836 175.510 0.063 0.000 1.202 123 N CA 0.502 53.592 53.050 0.067 0.000 0.926 123 N CB 0.436 38.949 38.487 0.043 0.000 1.078 123 N HN 0.896 nan 8.380 nan 0.000 0.454 124 N N 2.930 121.658 118.700 0.048 0.000 2.272 124 N HA -0.181 4.559 4.740 -0.001 0.000 0.185 124 N C 0.470 176.004 175.510 0.040 0.000 1.014 124 N CA 1.120 54.197 53.050 0.045 0.000 0.870 124 N CB -0.161 38.347 38.487 0.034 0.000 0.975 124 N HN 0.647 nan 8.380 nan 0.000 0.433 125 N N -0.748 117.971 118.700 0.031 0.000 2.521 125 N HA 0.019 4.758 4.740 -0.001 0.000 0.188 125 N C -0.634 174.901 175.510 0.042 0.000 1.146 125 N CA 0.644 53.708 53.050 0.023 0.000 0.893 125 N CB 0.460 38.944 38.487 -0.005 0.000 0.975 125 N HN 0.005 nan 8.380 nan 0.000 0.451 126 T N -0.568 114.026 114.554 0.066 0.000 2.861 126 T HA 0.231 4.580 4.350 -0.001 0.000 0.287 126 T C -0.108 174.647 174.700 0.091 0.000 1.003 126 T CA -0.804 61.355 62.100 0.099 0.000 0.977 126 T CB 1.369 70.336 68.868 0.165 0.000 0.996 126 T HN 0.106 nan 8.240 nan 0.000 0.448 127 T N 1.922 116.529 114.554 0.088 0.000 2.900 127 T HA 0.150 4.500 4.350 -0.001 0.000 0.307 127 T C 1.403 176.148 174.700 0.074 0.000 1.065 127 T CA -0.147 62.001 62.100 0.081 0.000 1.105 127 T CB 0.686 69.600 68.868 0.077 0.000 0.979 127 T HN 0.633 nan 8.240 nan 0.000 0.544 128 Q N 2.262 122.115 119.800 0.087 0.000 1.985 128 Q HA -0.078 4.261 4.340 -0.001 0.000 0.207 128 Q C 2.615 178.629 176.000 0.024 0.000 0.996 128 Q CA 1.805 57.638 55.803 0.050 0.000 0.851 128 Q CB -1.166 27.712 28.738 0.233 0.000 0.921 128 Q HN 1.013 nan 8.270 nan 0.000 0.418 129 G N 1.021 109.897 108.800 0.127 0.000 2.606 129 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.221 129 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.221 129 G C 1.298 176.220 174.900 0.036 0.000 1.152 129 G CA 1.425 46.588 45.100 0.105 0.000 0.765 129 G HN 0.355 nan 8.290 nan 0.000 0.595 130 Q N 0.120 119.945 119.800 0.042 0.000 1.975 130 Q HA -0.135 4.204 4.340 -0.001 0.000 0.205 130 Q C 3.155 179.146 176.000 -0.016 0.000 0.990 130 Q CA 1.505 57.329 55.803 0.034 0.000 0.845 130 Q CB -0.461 28.332 28.738 0.093 0.000 0.913 130 Q HN 0.485 nan 8.270 nan 0.000 0.420 131 A N 1.223 124.043 122.820 -0.001 0.000 1.869 131 A HA -0.325 3.994 4.320 -0.001 0.000 0.218 131 A C 2.133 179.641 177.584 -0.127 0.000 1.203 131 A CA 2.338 54.347 52.037 -0.046 0.000 0.638 131 A CB -0.840 18.123 19.000 -0.062 0.000 0.831 131 A HN 0.517 nan 8.150 nan 0.000 0.450 132 M N -0.100 119.402 119.600 -0.163 0.000 2.106 132 M HA -0.149 4.331 4.480 -0.001 0.000 0.259 132 M C 1.740 177.982 176.300 -0.097 0.000 1.068 132 M CA 2.471 57.675 55.300 -0.160 0.000 1.100 132 M CB -0.534 32.007 32.600 -0.098 0.000 1.351 132 M HN 0.108 nan 8.290 nan 0.000 0.404 133 V N -0.001 119.862 119.914 -0.085 0.000 2.667 133 V HA -0.155 3.964 4.120 -0.001 0.000 0.252 133 V C 2.481 178.484 176.094 -0.153 0.000 1.065 133 V CA 1.394 63.637 62.300 -0.096 0.000 1.083 133 V CB -1.141 30.634 31.823 -0.079 0.000 0.692 133 V HN 0.652 nan 8.190 nan 0.000 0.468 134 V N -2.140 117.634 119.914 -0.233 0.000 2.591 134 V HA -0.024 4.095 4.120 -0.001 0.000 0.249 134 V C 2.185 178.147 176.094 -0.219 0.000 1.053 134 V CA 1.383 63.484 62.300 -0.332 0.000 1.068 134 V CB -0.583 30.816 31.823 -0.707 0.000 0.689 134 V HN 0.460 nan 8.190 nan 0.000 0.462 135 E N 0.430 120.534 120.200 -0.160 0.000 2.208 135 E HA -0.070 4.280 4.350 -0.001 0.000 0.193 135 E C 2.102 178.662 176.600 -0.068 0.000 0.988 135 E CA 1.331 57.669 56.400 -0.104 0.000 0.828 135 E CB -0.111 29.553 29.700 -0.059 0.000 0.763 135 E HN 0.672 nan 8.360 nan 0.000 0.478 136 L N 0.738 121.923 121.223 -0.063 0.000 2.017 136 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 136 L C 2.359 179.224 176.870 -0.007 0.000 1.073 136 L CA 1.056 55.880 54.840 -0.027 0.000 0.745 136 L CB -0.114 41.918 42.059 -0.046 0.000 0.894 136 L HN 0.099 nan 8.230 nan 0.000 0.432 137 I N -0.752 119.785 120.570 -0.055 0.000 2.202 137 I HA -0.284 3.886 4.170 -0.001 0.000 0.242 137 I C 2.413 178.552 176.117 0.037 0.000 1.091 137 I CA 1.035 62.323 61.300 -0.021 0.000 1.368 137 I CB -0.390 37.564 38.000 -0.078 0.000 1.058 137 I HN 0.292 nan 8.210 nan 0.000 0.410 138 L N 0.470 121.669 121.223 -0.041 0.000 2.129 138 L HA -0.208 4.132 4.340 -0.001 0.000 0.212 138 L C 2.343 179.184 176.870 -0.048 0.000 1.087 138 L CA 1.988 56.791 54.840 -0.062 0.000 0.757 138 L CB -1.411 40.575 42.059 -0.121 0.000 0.896 138 L HN 0.244 nan 8.230 nan 0.000 0.434 139 T N -2.466 112.076 114.554 -0.019 0.000 3.044 139 T HA 0.005 4.355 4.350 -0.001 0.000 0.250 139 T C 1.524 176.216 174.700 -0.014 0.000 1.081 139 T CA -0.043 62.032 62.100 -0.041 0.000 1.040 139 T CB -0.201 68.644 68.868 -0.040 0.000 0.962 139 T HN 0.088 nan 8.240 nan 0.000 0.506 140 F N 3.396 123.293 119.950 -0.088 0.000 2.075 140 F HA -0.176 4.351 4.527 -0.000 0.000 0.297 140 F C 2.492 178.228 175.800 -0.108 0.000 1.113 140 F CA 1.832 59.788 58.000 -0.074 0.000 1.218 140 F CB -0.353 38.621 39.000 -0.043 0.000 0.984 140 F HN 0.126 nan 8.300 nan 0.000 0.472 141 Q N 0.317 120.103 119.800 -0.024 0.000 2.119 141 Q HA -0.164 4.176 4.340 -0.001 0.000 0.201 141 Q C 1.920 177.779 176.000 -0.235 0.000 0.972 141 Q CA 1.939 57.654 55.803 -0.146 0.000 0.847 141 Q CB -1.217 27.508 28.738 -0.021 0.000 0.903 141 Q HN 0.512 nan 8.270 nan 0.000 0.433 142 L N 0.835 121.937 121.223 -0.202 0.000 1.994 142 L HA -0.038 4.301 4.340 -0.001 0.000 0.208 142 L C 2.366 178.988 176.870 -0.413 0.000 1.071 142 L CA 2.318 57.010 54.840 -0.246 0.000 0.745 142 L CB -1.292 40.656 42.059 -0.186 0.000 0.892 142 L HN 0.288 nan 8.230 nan 0.000 0.431 143 A N -0.207 122.316 122.820 -0.496 0.000 1.859 143 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 143 A C 2.362 179.214 177.584 -1.220 0.000 1.198 143 A CA 2.323 53.827 52.037 -0.888 0.000 0.629 143 A CB -1.196 17.440 19.000 -0.607 0.000 0.830 143 A HN 0.533 nan 8.150 nan 0.000 0.446 144 L N -0.848 119.884 121.223 -0.819 0.000 2.013 144 L HA -0.300 4.040 4.340 -0.001 0.000 0.212 144 L C 2.899 179.436 176.870 -0.554 0.000 1.073 144 L CA 1.945 56.401 54.840 -0.639 0.000 0.753 144 L CB -0.580 41.158 42.059 -0.534 0.000 0.890 144 L HN 0.732 nan 8.230 nan 0.000 0.432 145 C N 0.109 119.145 119.300 -0.440 0.000 2.425 145 C HA -0.163 4.297 4.460 -0.001 0.000 0.277 145 C C 2.665 177.451 174.990 -0.341 0.000 1.280 145 C CA 0.478 59.308 59.018 -0.314 0.000 1.744 145 C CB -0.742 26.862 27.740 -0.227 0.000 1.989 145 C HN 0.416 nan 8.230 nan 0.000 0.491 146 I N 0.170 120.464 120.570 -0.459 0.000 2.163 146 I HA -0.097 4.072 4.170 -0.001 0.000 0.240 146 I C 2.448 178.411 176.117 -0.257 0.000 1.081 146 I CA 1.650 62.731 61.300 -0.365 0.000 1.353 146 I CB -0.706 37.027 38.000 -0.446 0.000 1.054 146 I HN 0.211 nan 8.210 nan 0.000 0.407 147 F N 1.442 121.153 119.950 -0.398 0.000 2.069 147 F HA -0.215 4.311 4.527 -0.001 0.000 0.298 147 F C 2.760 178.111 175.800 -0.747 0.000 1.113 147 F CA 1.068 58.702 58.000 -0.610 0.000 1.214 147 F CB -1.730 36.568 39.000 -1.170 0.000 0.978 147 F HN 0.031 nan 8.300 nan 0.000 0.474 148 A N -0.482 121.936 122.820 -0.671 0.000 1.940 148 A HA -0.180 4.140 4.320 -0.001 0.000 0.219 148 A C 2.419 179.895 177.584 -0.180 0.000 1.176 148 A CA 2.167 53.975 52.037 -0.381 0.000 0.631 148 A CB -1.096 17.765 19.000 -0.232 0.000 0.814 148 A HN 0.362 nan 8.150 nan 0.000 0.446 149 S N -0.932 114.668 115.700 -0.168 0.000 2.436 149 S HA -0.045 4.424 4.470 -0.001 0.000 0.228 149 S C 1.659 176.228 174.600 -0.051 0.000 1.014 149 S CA 1.434 59.575 58.200 -0.098 0.000 0.950 149 S CB -0.178 62.960 63.200 -0.104 0.000 0.784 149 S HN 0.866 nan 8.310 nan 0.000 0.504 150 T N -0.564 113.973 114.554 -0.027 0.000 3.248 150 T HA 0.234 4.583 4.350 -0.001 0.000 0.271 150 T C -0.543 174.195 174.700 0.064 0.000 1.005 150 T CA -0.533 61.586 62.100 0.031 0.000 0.902 150 T CB -0.006 68.905 68.868 0.071 0.000 1.102 150 T HN -0.027 nan 8.240 nan 0.000 0.548 151 D N 0.855 121.280 120.400 0.043 0.000 2.280 151 D HA 0.365 5.005 4.640 -0.001 0.000 0.236 151 D C 1.309 177.634 176.300 0.042 0.000 1.082 151 D CA -0.269 53.779 54.000 0.081 0.000 0.834 151 D CB 1.862 42.729 40.800 0.111 0.000 1.100 151 D HN 0.036 nan 8.370 nan 0.000 0.486 152 S N 4.043 119.778 115.700 0.058 0.000 2.408 152 S HA -0.315 4.155 4.470 -0.001 0.000 0.241 152 S C 1.779 176.394 174.600 0.025 0.000 1.080 152 S CA 1.791 60.019 58.200 0.045 0.000 1.109 152 S CB 0.028 63.265 63.200 0.061 0.000 0.966 152 S HN 0.602 nan 8.310 nan 0.000 0.449 153 R N 0.509 121.020 120.500 0.020 0.000 2.061 153 R HA 0.048 4.388 4.340 -0.001 0.000 0.230 153 R C 1.169 177.451 176.300 -0.029 0.000 1.140 153 R CA 0.864 56.964 56.100 -0.001 0.000 0.940 153 R CB -0.342 29.954 30.300 -0.006 0.000 0.839 153 R HN 0.407 nan 8.270 nan 0.000 0.429 154 R N 1.700 122.157 120.500 -0.072 0.000 2.652 154 R HA -0.171 4.169 4.340 -0.001 0.000 0.266 154 R C 0.203 176.480 176.300 -0.039 0.000 0.866 154 R CA 1.369 57.418 56.100 -0.085 0.000 1.107 154 R CB 0.329 30.580 30.300 -0.081 0.000 0.884 154 R HN 0.383 nan 8.270 nan 0.000 0.421 155 T N -0.343 114.194 114.554 -0.028 0.000 3.001 155 T HA 0.143 4.492 4.350 -0.001 0.000 0.251 155 T C 0.179 174.876 174.700 -0.005 0.000 1.040 155 T CA 0.009 62.104 62.100 -0.008 0.000 0.985 155 T CB 0.370 69.240 68.868 0.003 0.000 1.011 155 T HN 0.412 nan 8.240 nan 0.000 0.509 156 S N 3.193 118.886 115.700 -0.010 0.000 2.562 156 S HA 0.462 4.931 4.470 -0.001 0.000 0.275 156 S C -2.692 171.902 174.600 -0.010 0.000 1.281 156 S CA -1.201 56.996 58.200 -0.005 0.000 1.045 156 S CB 0.601 63.800 63.200 -0.002 0.000 0.962 156 S HN 0.123 nan 8.310 nan 0.000 0.503 157 P HA 0.006 nan 4.420 nan 0.000 0.258 157 P C 0.349 177.641 177.300 -0.013 0.000 1.172 157 P CA 0.176 63.272 63.100 -0.008 0.000 0.762 157 P CB 0.238 31.934 31.700 -0.005 0.000 0.764 158 V N 2.657 122.562 119.914 -0.016 0.000 3.406 158 V HA 0.077 4.197 4.120 -0.001 0.000 0.263 158 V C 1.807 177.887 176.094 -0.023 0.000 1.172 158 V CA 1.348 63.634 62.300 -0.023 0.000 1.140 158 V CB -1.284 30.524 31.823 -0.024 0.000 0.784 158 V HN 0.966 nan 8.190 nan 0.000 0.467 159 G N 0.889 109.679 108.800 -0.018 0.000 2.602 159 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.310 159 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.310 159 G C 0.459 175.347 174.900 -0.020 0.000 1.183 159 G CA 0.449 45.538 45.100 -0.018 0.000 0.979 159 G HN 0.785 nan 8.290 nan 0.000 0.545 160 S N 2.029 117.714 115.700 -0.024 0.000 2.520 160 S HA 0.656 5.126 4.470 -0.001 0.000 0.324 160 S C -0.824 173.756 174.600 -0.034 0.000 1.069 160 S CA -0.447 57.737 58.200 -0.027 0.000 1.121 160 S CB 1.837 65.020 63.200 -0.028 0.000 0.971 160 S HN 0.293 nan 8.310 nan 0.000 0.463 161 P HA -0.047 nan 4.420 nan 0.000 0.215 161 P C 1.454 178.725 177.300 -0.049 0.000 1.157 161 P CA 1.361 64.435 63.100 -0.043 0.000 0.868 161 P CB 0.097 31.778 31.700 -0.033 0.000 0.788 162 A N -0.702 122.093 122.820 -0.042 0.000 1.865 162 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 162 A C 2.276 179.830 177.584 -0.050 0.000 1.191 162 A CA 1.672 53.680 52.037 -0.048 0.000 0.623 162 A CB -1.684 17.290 19.000 -0.045 0.000 0.826 162 A HN 0.101 nan 8.150 nan 0.000 0.444 163 L N -1.123 120.074 121.223 -0.043 0.000 2.044 163 L HA -0.124 4.216 4.340 -0.001 0.000 0.205 163 L C 2.885 179.729 176.870 -0.042 0.000 1.075 163 L CA 1.292 56.107 54.840 -0.041 0.000 0.747 163 L CB -0.508 41.529 42.059 -0.035 0.000 0.903 163 L HN 0.347 nan 8.230 nan 0.000 0.435 164 S N 0.007 115.681 115.700 -0.044 0.000 2.381 164 S HA -0.221 4.249 4.470 -0.001 0.000 0.230 164 S C 1.902 176.465 174.600 -0.061 0.000 1.052 164 S CA 1.538 59.708 58.200 -0.050 0.000 1.068 164 S CB -0.209 62.958 63.200 -0.055 0.000 0.918 164 S HN 0.216 nan 8.310 nan 0.000 0.448 165 I N 1.077 121.604 120.570 -0.072 0.000 2.252 165 I HA -0.063 4.107 4.170 -0.001 0.000 0.245 165 I C 2.681 178.757 176.117 -0.070 0.000 1.102 165 I CA 1.342 62.588 61.300 -0.089 0.000 1.385 165 I CB -2.123 35.818 38.000 -0.099 0.000 1.064 165 I HN 0.351 nan 8.210 nan 0.000 0.414 166 G N 1.147 109.914 108.800 -0.055 0.000 2.446 166 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.217 166 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.217 166 G C 1.750 176.644 174.900 -0.010 0.000 1.168 166 G CA 0.478 45.557 45.100 -0.034 0.000 0.771 166 G HN 0.371 nan 8.290 nan 0.000 0.551 167 L N 0.808 122.020 121.223 -0.019 0.000 2.478 167 L HA 0.079 4.419 4.340 -0.001 0.000 0.223 167 L C 2.944 179.813 176.870 -0.002 0.000 1.140 167 L CA 0.653 55.489 54.840 -0.005 0.000 0.842 167 L CB -0.100 41.952 42.059 -0.012 0.000 0.953 167 L HN 0.317 nan 8.230 nan 0.000 0.452 168 S N 0.029 115.714 115.700 -0.024 0.000 2.356 168 S HA -0.149 4.320 4.470 -0.001 0.000 0.223 168 S C 2.044 176.641 174.600 -0.006 0.000 1.032 168 S CA 1.348 59.527 58.200 -0.035 0.000 1.005 168 S CB -0.097 63.054 63.200 -0.082 0.000 0.867 168 S HN 0.170 nan 8.310 nan 0.000 0.449 169 V N 1.577 121.503 119.914 0.019 0.000 2.252 169 V HA -0.206 3.914 4.120 -0.001 0.000 0.249 169 V C 2.695 178.933 176.094 0.240 0.000 1.056 169 V CA 2.478 64.844 62.300 0.109 0.000 1.022 169 V CB -1.538 30.375 31.823 0.151 0.000 0.641 169 V HN 0.567 nan 8.190 nan 0.000 0.445 170 T N 0.567 115.216 114.554 0.157 0.000 2.635 170 T HA -0.263 4.086 4.350 -0.001 0.000 0.267 170 T C 1.917 176.694 174.700 0.129 0.000 1.040 170 T CA 2.139 64.322 62.100 0.137 0.000 1.156 170 T CB -0.501 68.400 68.868 0.054 0.000 0.863 170 T HN 0.384 nan 8.240 nan 0.000 0.430 171 L N 1.490 122.757 121.223 0.073 0.000 2.034 171 L HA -0.108 4.232 4.340 -0.001 0.000 0.217 171 L C 2.483 179.381 176.870 0.046 0.000 1.077 171 L CA 2.473 57.343 54.840 0.050 0.000 0.769 171 L CB -1.198 40.875 42.059 0.023 0.000 0.890 171 L HN 0.302 nan 8.230 nan 0.000 0.435 172 G N -2.017 106.797 108.800 0.022 0.000 2.432 172 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.219 172 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.219 172 G C 1.452 176.285 174.900 -0.112 0.000 1.135 172 G CA 0.923 45.987 45.100 -0.060 0.000 0.767 172 G HN 0.662 nan 8.290 nan 0.000 0.550 173 H N -0.179 118.850 119.070 -0.068 0.000 2.482 173 H HA 0.164 4.719 4.556 -0.001 0.000 0.286 173 H C 2.604 177.875 175.328 -0.094 0.000 1.017 173 H CA 0.377 56.351 56.048 -0.122 0.000 1.322 173 H CB 0.178 29.841 29.762 -0.164 0.000 1.426 173 H HN 0.266 nan 8.280 nan 0.000 0.546 174 L N 0.183 121.459 121.223 0.088 0.000 2.191 174 L HA -0.137 4.202 4.340 -0.001 0.000 0.212 174 L C 2.188 179.148 176.870 0.150 0.000 1.103 174 L CA 0.653 55.542 54.840 0.082 0.000 0.769 174 L CB 0.032 42.145 42.059 0.090 0.000 0.908 174 L HN 0.070 nan 8.230 nan 0.000 0.438 175 V N -1.448 118.559 119.914 0.155 0.000 2.806 175 V HA 0.098 4.218 4.120 -0.001 0.000 0.239 175 V C 2.406 178.735 176.094 0.392 0.000 1.113 175 V CA 1.161 63.653 62.300 0.319 0.000 1.137 175 V CB -0.097 31.876 31.823 0.250 0.000 0.865 175 V HN 0.399 nan 8.190 nan 0.000 0.482 176 G N 0.464 109.360 108.800 0.160 0.000 2.469 176 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.220 176 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.220 176 G C 1.524 176.463 174.900 0.065 0.000 1.136 176 G CA 1.200 46.355 45.100 0.092 0.000 0.759 176 G HN 0.468 nan 8.290 nan 0.000 0.562 177 I N -0.661 119.850 120.570 -0.099 0.000 2.264 177 I HA -0.224 3.945 4.170 -0.001 0.000 0.248 177 I C 2.241 178.243 176.117 -0.192 0.000 1.111 177 I CA 1.127 62.295 61.300 -0.220 0.000 1.382 177 I CB -0.260 37.530 38.000 -0.351 0.000 1.060 177 I HN 0.242 nan 8.210 nan 0.000 0.418 178 Y N -0.850 119.457 120.300 0.013 0.000 2.571 178 Y HA -0.129 4.421 4.550 -0.001 0.000 0.294 178 Y C 1.776 177.518 175.900 -0.263 0.000 1.141 178 Y CA 0.519 58.513 58.100 -0.177 0.000 1.308 178 Y CB -0.016 38.228 38.460 -0.359 0.000 1.002 178 Y HN 0.076 nan 8.280 nan 0.000 0.551 179 F N -2.419 117.585 119.950 0.089 0.000 2.637 179 F HA 0.079 4.606 4.527 -0.001 0.000 0.284 179 F C 1.775 177.603 175.800 0.047 0.000 1.105 179 F CA 0.844 58.882 58.000 0.064 0.000 1.356 179 F CB -0.158 38.871 39.000 0.047 0.000 1.096 179 F HN -0.114 nan 8.300 nan 0.000 0.616 180 T N -4.781 109.899 114.554 0.209 0.000 3.131 180 T HA 0.429 4.779 4.350 -0.001 0.000 0.283 180 T C 1.424 176.094 174.700 -0.049 0.000 0.906 180 T CA 0.317 62.497 62.100 0.132 0.000 0.882 180 T CB 0.424 69.408 68.868 0.193 0.000 1.208 180 T HN 0.380 nan 8.240 nan 0.000 0.561 181 G N 1.153 109.905 108.800 -0.079 0.000 2.136 181 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.242 181 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.242 181 G C 0.477 175.213 174.900 -0.274 0.000 0.989 181 G CA -0.162 44.834 45.100 -0.172 0.000 0.682 181 G HN 1.600 nan 8.290 nan 0.000 0.522 182 C N -0.880 118.260 119.300 -0.267 0.000 1.711 182 C HA 0.027 4.486 4.460 -0.001 0.000 0.219 182 C C 1.975 176.698 174.990 -0.445 0.000 0.848 182 C CA 1.124 59.902 59.018 -0.400 0.000 3.224 182 C CB -1.651 25.663 27.740 -0.709 0.000 1.832 182 C HN 1.872 nan 8.230 nan 0.000 0.246 183 S N 3.554 119.034 115.700 -0.367 0.000 2.339 183 S HA 0.241 4.711 4.470 -0.001 0.000 0.189 183 S C 1.467 175.928 174.600 -0.231 0.000 0.966 183 S CA 1.471 59.463 58.200 -0.347 0.000 0.925 183 S CB -0.267 62.731 63.200 -0.336 0.000 0.890 183 S HN 1.307 nan 8.310 nan 0.000 0.539 184 M N 0.799 120.292 119.600 -0.178 0.000 2.872 184 M HA -0.180 4.300 4.480 -0.001 0.000 0.183 184 M C -0.538 175.696 176.300 -0.111 0.000 0.631 184 M CA 0.720 55.937 55.300 -0.139 0.000 0.672 184 M CB -1.676 30.825 32.600 -0.165 0.000 2.432 184 M HN 0.547 nan 8.290 nan 0.000 0.376 185 N N -1.549 117.072 118.700 -0.131 0.000 3.392 185 N HA 0.240 4.980 4.740 -0.001 0.000 0.223 185 N C -2.683 172.684 175.510 -0.239 0.000 1.137 185 N CA -1.024 51.950 53.050 -0.126 0.000 0.991 185 N CB 1.261 39.744 38.487 -0.007 0.000 1.602 185 N HN -0.319 nan 8.380 nan 0.000 0.702 186 P HA -0.028 nan 4.420 nan 0.000 0.218 186 P C 0.892 177.834 177.300 -0.596 0.000 1.148 186 P CA 1.497 64.057 63.100 -0.901 0.000 0.822 186 P CB 0.385 31.236 31.700 -1.415 0.000 0.784 187 A N -0.143 122.523 122.820 -0.256 0.000 1.975 187 A HA -0.106 4.214 4.320 -0.001 0.000 0.215 187 A C 2.343 179.984 177.584 0.095 0.000 1.170 187 A CA 0.731 52.776 52.037 0.012 0.000 0.656 187 A CB -0.926 18.116 19.000 0.071 0.000 0.821 187 A HN -0.012 nan 8.150 nan 0.000 0.449 188 R N 0.575 121.125 120.500 0.083 0.000 2.120 188 R HA -0.085 4.254 4.340 -0.001 0.000 0.234 188 R C 1.600 177.890 176.300 -0.017 0.000 1.123 188 R CA 2.085 58.242 56.100 0.094 0.000 0.975 188 R CB -0.481 29.951 30.300 0.220 0.000 0.866 188 R HN 0.434 nan 8.270 nan 0.000 0.446 189 S N 0.314 115.962 115.700 -0.085 0.000 2.388 189 S HA -0.044 4.426 4.470 -0.001 0.000 0.223 189 S C 1.414 176.037 174.600 0.038 0.000 1.034 189 S CA 0.819 58.938 58.200 -0.136 0.000 0.963 189 S CB -0.362 62.662 63.200 -0.294 0.000 0.827 189 S HN 0.410 nan 8.310 nan 0.000 0.481 190 F N 2.974 122.927 119.950 0.005 0.000 2.259 190 F HA 0.104 4.630 4.527 -0.001 0.000 0.298 190 F C 2.144 177.966 175.800 0.036 0.000 1.088 190 F CA 0.835 58.950 58.000 0.191 0.000 1.358 190 F CB -0.958 38.287 39.000 0.409 0.000 1.040 190 F HN 0.196 nan 8.300 nan 0.000 0.505 191 G N 1.620 110.468 108.800 0.080 0.000 2.679 191 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.217 191 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.217 191 G C -0.634 174.179 174.900 -0.145 0.000 1.267 191 G CA 1.163 46.255 45.100 -0.014 0.000 0.799 191 G HN 0.320 nan 8.290 nan 0.000 0.606 192 P HA -0.042 nan 4.420 nan 0.000 0.218 192 P C 1.927 179.093 177.300 -0.223 0.000 1.149 192 P CA 1.993 65.008 63.100 -0.142 0.000 0.817 192 P CB -0.243 31.391 31.700 -0.110 0.000 0.785 193 A N -0.455 122.151 122.820 -0.357 0.000 2.019 193 A HA -0.078 4.242 4.320 -0.001 0.000 0.219 193 A C 2.381 179.527 177.584 -0.730 0.000 1.164 193 A CA 1.481 53.115 52.037 -0.671 0.000 0.644 193 A CB -1.414 16.911 19.000 -1.125 0.000 0.805 193 A HN 0.103 nan 8.150 nan 0.000 0.449 194 V N -1.146 118.450 119.914 -0.532 0.000 2.374 194 V HA -0.117 4.002 4.120 -0.001 0.000 0.241 194 V C 2.499 178.512 176.094 -0.135 0.000 1.034 194 V CA 1.487 63.645 62.300 -0.237 0.000 1.037 194 V CB -0.251 31.372 31.823 -0.333 0.000 0.682 194 V HN 0.314 nan 8.190 nan 0.000 0.463 195 V N 0.208 120.020 119.914 -0.170 0.000 2.469 195 V HA -0.149 3.970 4.120 -0.001 0.000 0.251 195 V C 1.180 177.144 176.094 -0.217 0.000 1.064 195 V CA 1.304 63.491 62.300 -0.189 0.000 1.066 195 V CB -0.483 31.230 31.823 -0.184 0.000 0.667 195 V HN 0.416 nan 8.190 nan 0.000 0.461 196 M N 1.247 120.756 119.600 -0.152 0.000 2.080 196 M HA 0.310 4.789 4.480 -0.001 0.000 0.350 196 M C -0.429 175.855 176.300 -0.026 0.000 1.173 196 M CA -0.165 55.078 55.300 -0.095 0.000 1.052 196 M CB 0.515 33.077 32.600 -0.062 0.000 1.577 196 M HN 0.184 nan 8.290 nan 0.000 0.455 197 N N 3.166 121.873 118.700 0.011 0.000 3.103 197 N HA 0.099 4.839 4.740 -0.001 0.000 0.305 197 N C -0.130 175.463 175.510 0.138 0.000 1.232 197 N CA -0.101 53.011 53.050 0.103 0.000 1.190 197 N CB 0.004 38.520 38.487 0.049 0.000 1.461 197 N HN 0.307 nan 8.380 nan 0.000 0.538 198 R N 0.949 121.550 120.500 0.169 0.000 2.593 198 R HA 0.228 4.568 4.340 -0.001 0.000 0.258 198 R C -0.110 176.300 176.300 0.183 0.000 1.410 198 R CA -0.860 55.328 56.100 0.147 0.000 1.537 198 R CB -0.953 29.390 30.300 0.071 0.000 1.362 198 R HN 0.194 nan 8.270 nan 0.000 0.734 199 F N 0.924 120.874 119.950 -0.001 0.000 2.087 199 F HA -0.283 4.244 4.527 -0.000 0.000 0.299 199 F C 1.381 177.259 175.800 0.130 0.000 1.100 199 F CA 2.034 60.043 58.000 0.015 0.000 1.226 199 F CB -0.236 38.692 39.000 -0.120 0.000 0.983 199 F HN 0.501 nan 8.300 nan 0.000 0.479 200 S N -1.837 114.032 115.700 0.280 0.000 3.661 200 S HA -0.108 4.362 4.470 -0.001 0.000 0.772 200 S C -2.611 172.149 174.600 0.267 0.000 1.194 200 S CA -0.811 57.528 58.200 0.232 0.000 1.148 200 S CB -1.928 61.401 63.200 0.216 0.000 0.564 200 S HN 0.173 nan 8.310 nan 0.000 0.482 201 P HA 0.727 nan 4.420 nan 0.000 0.278 201 P C 0.954 178.366 177.300 0.185 0.000 1.266 201 P CA 0.764 64.003 63.100 0.231 0.000 0.807 201 P CB 0.772 32.581 31.700 0.181 0.000 1.094 202 A N -0.705 122.261 122.820 0.244 0.000 3.661 202 A HA -0.312 4.008 4.320 -0.001 0.000 0.269 202 A C 1.719 178.846 177.584 -0.762 0.000 1.056 202 A CA 1.814 53.716 52.037 -0.224 0.000 1.159 202 A CB -3.329 15.482 19.000 -0.315 0.000 1.105 202 A HN 0.825 nan 8.150 nan 0.000 0.907 203 H N -0.043 118.886 119.070 -0.235 0.000 2.394 203 H HA -0.224 4.331 4.556 -0.001 0.000 0.297 203 H C 1.961 177.342 175.328 0.088 0.000 1.113 203 H CA 3.253 59.304 56.048 0.004 0.000 1.277 203 H CB -0.256 29.776 29.762 0.449 0.000 1.370 203 H HN 0.979 nan 8.280 nan 0.000 0.506 204 W N 0.045 121.470 121.300 0.210 0.000 2.350 204 W HA -0.158 4.502 4.660 -0.000 0.000 0.289 204 W C 1.568 178.152 176.519 0.108 0.000 1.215 204 W CA 1.039 58.510 57.345 0.209 0.000 1.236 204 W CB -1.408 28.115 29.460 0.105 0.000 1.130 204 W HN 0.104 nan 8.180 nan 0.000 0.541 205 V N 1.610 120.757 119.914 -1.279 0.000 2.392 205 V HA -0.339 3.780 4.120 -0.001 0.000 0.249 205 V C 2.236 178.068 176.094 -0.436 0.000 1.059 205 V CA 2.021 63.601 62.300 -1.199 0.000 1.051 205 V CB -1.254 29.713 31.823 -1.427 0.000 0.658 205 V HN -0.054 nan 8.190 nan 0.000 0.455 206 F N -1.988 117.798 119.950 -0.273 0.000 2.771 206 F HA 0.040 4.567 4.527 -0.000 0.000 0.299 206 F C 1.655 177.274 175.800 -0.302 0.000 1.177 206 F CA -0.131 57.699 58.000 -0.282 0.000 1.450 206 F CB -0.934 37.842 39.000 -0.373 0.000 1.114 206 F HN 0.239 nan 8.300 nan 0.000 0.587 207 W N -1.233 120.072 121.300 0.009 0.000 3.227 207 W HA 0.140 4.800 4.660 -0.000 0.000 0.246 207 W C 2.432 178.996 176.519 0.075 0.000 1.007 207 W CA 0.980 58.366 57.345 0.068 0.000 1.925 207 W CB -0.831 28.709 29.460 0.133 0.000 1.062 207 W HN -0.256 nan 8.180 nan 0.000 0.649 208 V N 0.111 120.233 119.914 0.346 0.000 2.488 208 V HA 0.080 4.200 4.120 -0.001 0.000 0.246 208 V C 1.793 177.974 176.094 0.145 0.000 1.046 208 V CA 2.521 64.977 62.300 0.260 0.000 1.053 208 V CB -1.094 30.925 31.823 0.327 0.000 0.679 208 V HN 0.144 nan 8.190 nan 0.000 0.458 209 G N 0.684 109.518 108.800 0.058 0.000 2.511 209 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.216 209 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.216 209 G C -0.036 174.880 174.900 0.028 0.000 1.218 209 G CA 1.346 46.452 45.100 0.010 0.000 0.788 209 G HN 0.575 nan 8.290 nan 0.000 0.560 210 P HA -0.068 nan 4.420 nan 0.000 0.215 210 P C 1.963 179.287 177.300 0.040 0.000 1.157 210 P CA 0.899 63.998 63.100 -0.002 0.000 0.874 210 P CB -0.106 31.561 31.700 -0.055 0.000 0.790 211 I N -1.330 119.285 120.570 0.074 0.000 2.286 211 I HA -0.207 3.962 4.170 -0.001 0.000 0.248 211 I C 2.211 178.402 176.117 0.123 0.000 1.115 211 I CA 1.257 62.623 61.300 0.110 0.000 1.392 211 I CB -0.592 37.507 38.000 0.164 0.000 1.065 211 I HN -0.175 nan 8.210 nan 0.000 0.418 212 V N 0.803 120.790 119.914 0.122 0.000 2.237 212 V HA -0.221 3.899 4.120 -0.001 0.000 0.245 212 V C 2.616 178.792 176.094 0.136 0.000 1.046 212 V CA 2.257 64.630 62.300 0.122 0.000 1.007 212 V CB -1.521 30.365 31.823 0.106 0.000 0.638 212 V HN 0.554 nan 8.190 nan 0.000 0.445 213 G N -0.388 108.486 108.800 0.123 0.000 2.476 213 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.218 213 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.218 213 G C 1.784 176.829 174.900 0.243 0.000 1.164 213 G CA 1.393 46.610 45.100 0.194 0.000 0.768 213 G HN 0.632 nan 8.290 nan 0.000 0.560 214 A N 0.163 123.067 122.820 0.141 0.000 1.859 214 A HA -0.066 4.254 4.320 -0.001 0.000 0.217 214 A C 2.647 180.362 177.584 0.219 0.000 1.198 214 A CA 2.357 54.470 52.037 0.128 0.000 0.629 214 A CB -1.015 18.041 19.000 0.093 0.000 0.830 214 A HN 0.347 nan 8.150 nan 0.000 0.446 215 V N -0.236 119.795 119.914 0.196 0.000 2.287 215 V HA -0.275 3.845 4.120 -0.001 0.000 0.248 215 V C 2.550 178.782 176.094 0.230 0.000 1.053 215 V CA 2.099 64.518 62.300 0.199 0.000 1.027 215 V CB -0.888 31.032 31.823 0.162 0.000 0.646 215 V HN 0.501 nan 8.190 nan 0.000 0.447 216 L N 0.458 121.833 121.223 0.254 0.000 2.081 216 L HA -0.174 4.166 4.340 -0.001 0.000 0.212 216 L C 2.560 179.674 176.870 0.406 0.000 1.080 216 L CA 2.372 57.397 54.840 0.308 0.000 0.754 216 L CB -1.415 40.825 42.059 0.302 0.000 0.893 216 L HN 0.330 nan 8.230 nan 0.000 0.433 217 A N -1.094 121.953 122.820 0.378 0.000 2.014 217 A HA 0.017 4.337 4.320 -0.001 0.000 0.218 217 A C 2.490 180.253 177.584 0.299 0.000 1.163 217 A CA 1.328 53.443 52.037 0.129 0.000 0.652 217 A CB -0.656 18.159 19.000 -0.309 0.000 0.808 217 A HN 0.368 nan 8.150 nan 0.000 0.449 218 A N 0.591 123.629 122.820 0.364 0.000 1.873 218 A HA -0.042 4.278 4.320 -0.001 0.000 0.215 218 A C 1.952 179.573 177.584 0.063 0.000 1.186 218 A CA 1.544 53.697 52.037 0.193 0.000 0.616 218 A CB -0.525 18.559 19.000 0.140 0.000 0.823 218 A HN 0.386 nan 8.150 nan 0.000 0.442 219 I N -0.418 120.220 120.570 0.114 0.000 2.113 219 I HA -0.259 3.911 4.170 -0.001 0.000 0.242 219 I C 2.479 178.664 176.117 0.114 0.000 1.064 219 I CA 1.613 62.994 61.300 0.135 0.000 1.320 219 I CB -1.620 36.510 38.000 0.215 0.000 1.028 219 I HN 0.362 nan 8.210 nan 0.000 0.406 220 L N -0.457 120.850 121.223 0.141 0.000 2.056 220 L HA -0.226 4.114 4.340 -0.001 0.000 0.207 220 L C 2.601 179.493 176.870 0.038 0.000 1.078 220 L CA 1.605 56.516 54.840 0.118 0.000 0.749 220 L CB -0.793 41.385 42.059 0.198 0.000 0.901 220 L HN 0.163 nan 8.230 nan 0.000 0.433 221 Y N -1.152 119.086 120.300 -0.103 0.000 2.153 221 Y HA -0.211 4.338 4.550 -0.001 0.000 0.289 221 Y C 2.054 177.781 175.900 -0.288 0.000 1.127 221 Y CA 1.937 59.898 58.100 -0.231 0.000 1.131 221 Y CB -0.262 37.930 38.460 -0.447 0.000 0.995 221 Y HN 0.169 nan 8.280 nan 0.000 0.505 222 F N -2.258 117.610 119.950 -0.138 0.000 2.473 222 F HA -0.010 4.517 4.527 -0.001 0.000 0.294 222 F C 1.372 177.036 175.800 -0.227 0.000 1.103 222 F CA 0.978 58.794 58.000 -0.306 0.000 1.442 222 F CB -0.497 38.152 39.000 -0.585 0.000 1.097 222 F HN 0.087 nan 8.300 nan 0.000 0.547 223 Y N -2.823 117.554 120.300 0.129 0.000 2.483 223 Y HA 0.121 4.671 4.550 -0.000 0.000 0.258 223 Y C 1.608 177.509 175.900 0.001 0.000 1.083 223 Y CA -0.420 57.715 58.100 0.060 0.000 1.283 223 Y CB 0.427 38.926 38.460 0.065 0.000 1.178 223 Y HN -0.134 nan 8.280 nan 0.000 0.515 224 L N -0.517 120.762 121.223 0.093 0.000 2.347 224 L HA 0.106 4.445 4.340 -0.001 0.000 0.196 224 L C 1.763 178.557 176.870 -0.127 0.000 1.072 224 L CA 1.320 56.165 54.840 0.008 0.000 0.817 224 L CB -0.865 41.209 42.059 0.026 0.000 1.029 224 L HN 0.194 nan 8.230 nan 0.000 0.478 225 L N -2.606 118.467 121.223 -0.249 0.000 2.200 225 L HA 0.046 4.386 4.340 -0.001 0.000 0.200 225 L C 0.366 176.745 176.870 -0.819 0.000 1.072 225 L CA 0.671 55.170 54.840 -0.568 0.000 0.787 225 L CB 0.026 41.681 42.059 -0.673 0.000 0.957 225 L HN 0.014 nan 8.230 nan 0.000 0.459 226 F N 0.579 120.313 119.950 -0.359 0.000 2.597 226 F HA 0.324 4.851 4.527 0.000 0.000 0.336 226 F C -2.137 173.576 175.800 -0.146 0.000 1.432 226 F CA -2.106 55.709 58.000 -0.309 0.000 1.120 226 F CB 0.132 38.805 39.000 -0.545 0.000 1.253 226 F HN -0.131 nan 8.300 nan 0.000 0.546 227 P HA 0.013 nan 4.420 nan 0.000 0.268 227 P C -0.363 177.015 177.300 0.129 0.000 1.208 227 P CA 0.012 63.193 63.100 0.135 0.000 0.777 227 P CB 0.793 32.560 31.700 0.111 0.000 0.875 228 N N -0.345 118.438 118.700 0.139 0.000 2.413 228 N HA 0.157 4.896 4.740 -0.001 0.000 0.266 228 N C 0.324 175.876 175.510 0.071 0.000 1.238 228 N CA -0.717 52.393 53.050 0.099 0.000 0.972 228 N CB -0.042 38.491 38.487 0.077 0.000 1.210 228 N HN 0.250 nan 8.380 nan 0.000 0.547 229 S N -1.058 114.676 115.700 0.057 0.000 2.602 229 S HA 0.271 4.741 4.470 -0.001 0.000 0.240 229 S C 0.009 174.633 174.600 0.041 0.000 0.992 229 S CA -0.711 57.517 58.200 0.046 0.000 0.971 229 S CB -0.591 62.637 63.200 0.047 0.000 0.855 229 S HN 0.392 nan 8.310 nan 0.000 0.481 230 L N 2.132 123.373 121.223 0.030 0.000 2.581 230 L HA 0.050 4.389 4.340 -0.001 0.000 0.299 230 L C 1.039 177.923 176.870 0.023 0.000 1.261 230 L CA 0.381 55.232 54.840 0.018 0.000 0.866 230 L CB -0.554 41.463 42.059 -0.069 0.000 1.113 230 L HN 0.223 nan 8.230 nan 0.000 0.514 231 S N 1.141 116.869 115.700 0.047 0.000 2.585 231 S HA 0.110 4.580 4.470 -0.001 0.000 0.273 231 S C 1.148 175.756 174.600 0.013 0.000 1.339 231 S CA -0.496 57.726 58.200 0.035 0.000 1.028 231 S CB 0.749 63.979 63.200 0.051 0.000 0.906 231 S HN 0.596 nan 8.310 nan 0.000 0.528 232 L N 4.226 125.451 121.223 0.004 0.000 2.064 232 L HA -0.188 4.152 4.340 -0.001 0.000 0.216 232 L C 2.156 179.024 176.870 -0.004 0.000 1.077 232 L CA 2.637 57.471 54.840 -0.009 0.000 0.766 232 L CB -0.631 41.423 42.059 -0.009 0.000 0.890 232 L HN 0.819 nan 8.230 nan 0.000 0.435 233 S N -1.490 114.217 115.700 0.012 0.000 2.425 233 S HA -0.085 4.384 4.470 -0.001 0.000 0.225 233 S C 1.701 176.326 174.600 0.043 0.000 1.024 233 S CA 0.698 58.911 58.200 0.022 0.000 0.951 233 S CB -0.393 62.823 63.200 0.027 0.000 0.796 233 S HN 0.551 nan 8.310 nan 0.000 0.498 234 E N 1.566 121.803 120.200 0.062 0.000 2.160 234 E HA -0.134 4.216 4.350 -0.001 0.000 0.195 234 E C 2.324 178.928 176.600 0.005 0.000 0.991 234 E CA 0.927 57.400 56.400 0.121 0.000 0.810 234 E CB -0.114 29.678 29.700 0.154 0.000 0.742 234 E HN 0.507 nan 8.360 nan 0.000 0.466 235 R N 0.240 120.716 120.500 -0.040 0.000 2.081 235 R HA -0.135 4.205 4.340 -0.001 0.000 0.235 235 R C 2.724 179.000 176.300 -0.040 0.000 1.131 235 R CA 1.620 57.676 56.100 -0.073 0.000 0.960 235 R CB -0.716 29.550 30.300 -0.056 0.000 0.856 235 R HN 0.231 nan 8.270 nan 0.000 0.436 236 V N -1.135 118.775 119.914 -0.008 0.000 2.427 236 V HA -0.086 4.034 4.120 -0.001 0.000 0.248 236 V C 2.317 178.424 176.094 0.021 0.000 1.051 236 V CA 1.764 64.066 62.300 0.004 0.000 1.048 236 V CB -0.886 30.941 31.823 0.007 0.000 0.666 236 V HN 0.241 nan 8.190 nan 0.000 0.456 237 A N 1.832 124.683 122.820 0.051 0.000 1.940 237 A HA -0.083 4.236 4.320 -0.001 0.000 0.219 237 A C 2.223 179.876 177.584 0.115 0.000 1.176 237 A CA 2.234 54.334 52.037 0.105 0.000 0.631 237 A CB -0.717 18.402 19.000 0.198 0.000 0.814 237 A HN 0.818 nan 8.150 nan 0.000 0.446 238 I N -2.209 118.381 120.570 0.034 0.000 2.761 238 I HA -0.049 4.121 4.170 -0.001 0.000 0.261 238 I C 1.908 178.023 176.117 -0.003 0.000 1.198 238 I CA 0.819 62.112 61.300 -0.012 0.000 1.482 238 I CB -0.708 37.173 38.000 -0.198 0.000 1.100 238 I HN 0.206 nan 8.210 nan 0.000 0.445 239 I N 1.944 122.512 120.570 -0.003 0.000 2.439 239 I HA -0.190 3.980 4.170 -0.001 0.000 0.251 239 I C 2.188 178.319 176.117 0.022 0.000 1.139 239 I CA 1.512 62.817 61.300 0.008 0.000 1.438 239 I CB -0.322 37.681 38.000 0.005 0.000 1.085 239 I HN 0.265 nan 8.210 nan 0.000 0.427 240 K N 0.463 120.878 120.400 0.026 0.000 2.308 240 K HA 0.237 4.557 4.320 -0.001 0.000 0.197 240 K C 1.220 177.833 176.600 0.021 0.000 1.049 240 K CA 0.762 57.062 56.287 0.022 0.000 0.991 240 K CB 0.382 32.893 32.500 0.018 0.000 0.836 240 K HN 0.347 nan 8.250 nan 0.000 0.500 241 G N 1.272 110.096 108.800 0.039 0.000 2.148 241 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.203 241 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.203 241 G C 0.789 175.710 174.900 0.036 0.000 0.993 241 G CA 0.504 45.625 45.100 0.035 0.000 0.661 241 G HN 0.353 nan 8.290 nan 0.000 0.518 242 T N -2.739 111.847 114.554 0.053 0.000 3.040 242 T HA 0.359 4.709 4.350 -0.001 0.000 0.250 242 T C 1.032 175.768 174.700 0.061 0.000 1.058 242 T CA 0.425 62.547 62.100 0.037 0.000 0.988 242 T CB 0.245 69.126 68.868 0.021 0.000 0.993 242 T HN 0.931 nan 8.240 nan 0.000 0.519 243 Y N 2.409 122.705 120.300 -0.006 0.000 2.702 243 Y HA 0.348 4.898 4.550 -0.001 0.000 0.336 243 Y C 0.080 175.980 175.900 0.000 0.000 1.235 243 Y CA -0.160 57.939 58.100 -0.002 0.000 1.492 243 Y CB 0.368 38.827 38.460 -0.001 0.000 1.308 243 Y HN 0.260 nan 8.280 nan 0.000 0.589 244 E N 7.323 127.027 120.200 -0.826 0.000 2.317 244 E HA 0.381 4.730 4.350 -0.001 0.000 0.270 244 E C -2.649 173.425 176.600 -0.877 0.000 0.899 244 E CA -1.722 54.288 56.400 -0.650 0.000 0.814 244 E CB 1.108 30.633 29.700 -0.292 0.000 1.296 244 E HN 0.558 nan 8.360 nan 0.000 0.404 245 P HA 0.000 nan 4.420 nan 0.000 0.216 245 P CA 0.000 62.893 63.100 -0.345 0.000 0.800 245 P CB 0.000 31.672 31.700 -0.047 0.000 0.726