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 2nug_1_B DATA FIRST_RESID 3 DATA SEQUENCE MLEQLEKKLG YTFKDKSLLE KALTHVSYSK KEHYETLEFL GDALVNFFIV DATA SEQUENCE DLLVQYSPNK REGFLSPLKA YLISEEFFNL LAQKLELHKF IRIKRGKINE DATA SEQUENCE TIIGDVFEAL WAAVYIDSGR DANFTRELFY KLFKEDILSA IKEGRVKKDY DATA SEQUENCE KTILQEITQK RWKERPEYRL ISVEGPHHKK KFIVEAKIKE YRTLGEGKSK DATA SEQUENCE KEAEQRAAEE LIKLLEES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.385 176.300 0.142 0.000 1.140 3 M CA 0.000 55.377 55.300 0.128 0.000 0.988 3 M CB 0.000 32.687 32.600 0.145 0.000 1.302 4 L N 1.184 122.430 121.223 0.038 0.000 2.079 4 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 4 L C 1.712 178.508 176.870 -0.124 0.000 1.081 4 L CA 1.773 56.562 54.840 -0.085 0.000 0.752 4 L CB -0.741 41.254 42.059 -0.107 0.000 0.896 4 L HN 0.441 nan 8.230 nan 0.000 0.433 5 E N -0.179 119.991 120.200 -0.050 0.000 2.160 5 E HA -0.318 4.032 4.350 -0.001 0.000 0.195 5 E C 2.143 178.715 176.600 -0.047 0.000 0.991 5 E CA 1.252 57.627 56.400 -0.042 0.000 0.810 5 E CB -0.112 29.580 29.700 -0.013 0.000 0.742 5 E HN 0.526 nan 8.360 nan 0.000 0.466 6 Q N 0.565 120.358 119.800 -0.013 0.000 2.119 6 Q HA -0.176 4.164 4.340 -0.001 0.000 0.201 6 Q C 2.216 178.136 176.000 -0.133 0.000 0.972 6 Q CA 0.820 56.639 55.803 0.026 0.000 0.847 6 Q CB 0.044 28.913 28.738 0.218 0.000 0.903 6 Q HN 0.211 nan 8.270 nan 0.000 0.433 7 L N 1.016 121.951 121.223 -0.480 0.000 2.072 7 L HA -0.095 4.245 4.340 -0.001 0.000 0.205 7 L C 1.681 178.375 176.870 -0.293 0.000 1.079 7 L CA 1.834 56.241 54.840 -0.722 0.000 0.752 7 L CB -0.367 40.977 42.059 -1.192 0.000 0.906 7 L HN 0.203 nan 8.230 nan 0.000 0.436 8 E N -0.426 119.667 120.200 -0.179 0.000 2.110 8 E HA -0.287 4.063 4.350 -0.001 0.000 0.193 8 E C 2.083 178.671 176.600 -0.020 0.000 0.988 8 E CA 1.343 57.723 56.400 -0.032 0.000 0.804 8 E CB -0.152 29.546 29.700 -0.002 0.000 0.745 8 E HN 0.474 nan 8.360 nan 0.000 0.458 9 K N 1.450 121.826 120.400 -0.039 0.000 2.057 9 K HA -0.154 4.165 4.320 -0.001 0.000 0.206 9 K C 1.871 178.467 176.600 -0.008 0.000 1.050 9 K CA 1.190 57.469 56.287 -0.013 0.000 0.935 9 K CB 0.145 32.643 32.500 -0.004 0.000 0.715 9 K HN -0.070 nan 8.250 nan 0.000 0.439 10 K N 0.423 120.808 120.400 -0.024 0.000 2.097 10 K HA -0.076 4.244 4.320 -0.001 0.000 0.205 10 K C 2.094 178.686 176.600 -0.014 0.000 1.050 10 K CA 1.061 57.343 56.287 -0.007 0.000 0.938 10 K CB -0.019 32.485 32.500 0.006 0.000 0.718 10 K HN 0.164 nan 8.250 nan 0.000 0.442 11 L N -0.347 120.861 121.223 -0.024 0.000 2.156 11 L HA -0.026 4.314 4.340 -0.001 0.000 0.208 11 L C 1.177 178.068 176.870 0.036 0.000 1.095 11 L CA 0.886 55.718 54.840 -0.013 0.000 0.770 11 L CB -0.236 41.810 42.059 -0.022 0.000 0.914 11 L HN 0.518 nan 8.230 nan 0.000 0.439 12 G N -0.926 107.908 108.800 0.056 0.000 2.149 12 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.235 12 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.235 12 G C -0.320 174.689 174.900 0.181 0.000 1.018 12 G CA 0.075 45.223 45.100 0.080 0.000 0.728 12 G HN 0.301 nan 8.290 nan 0.000 0.508 13 Y N 0.416 120.729 120.300 0.022 0.000 2.441 13 Y HA 0.599 5.148 4.550 -0.002 0.000 0.334 13 Y C -0.296 175.627 175.900 0.039 0.000 1.061 13 Y CA -0.512 57.610 58.100 0.036 0.000 1.032 13 Y CB 1.721 40.187 38.460 0.010 0.000 1.266 13 Y HN 0.131 nan 8.280 nan 0.000 0.441 14 T N 7.160 121.317 114.554 -0.662 0.000 2.758 14 T HA 0.398 4.747 4.350 -0.001 0.000 0.285 14 T C -0.705 173.572 174.700 -0.707 0.000 0.981 14 T CA -0.244 61.594 62.100 -0.436 0.000 0.965 14 T CB 0.011 68.721 68.868 -0.262 0.000 0.927 14 T HN 0.354 nan 8.240 nan 0.000 0.448 15 F N 2.370 122.078 119.950 -0.403 0.000 2.459 15 F HA 0.295 4.820 4.527 -0.002 0.000 0.346 15 F C 1.652 177.356 175.800 -0.159 0.000 1.128 15 F CA -0.408 57.471 58.000 -0.203 0.000 1.268 15 F CB 0.971 39.953 39.000 -0.030 0.000 1.161 15 F HN 0.518 nan 8.300 nan 0.000 0.583 16 K N 0.586 121.007 120.400 0.035 0.000 2.128 16 K HA -0.067 4.252 4.320 -0.001 0.000 0.202 16 K C -0.037 176.606 176.600 0.071 0.000 1.050 16 K CA 0.782 57.075 56.287 0.010 0.000 0.966 16 K CB 0.105 32.593 32.500 -0.020 0.000 0.759 16 K HN 0.563 nan 8.250 nan 0.000 0.454 17 D N 0.914 121.402 120.400 0.147 0.000 2.473 17 D HA 0.117 4.756 4.640 -0.001 0.000 0.226 17 D C 0.133 176.526 176.300 0.155 0.000 1.089 17 D CA -0.139 53.938 54.000 0.127 0.000 0.883 17 D CB 1.353 42.220 40.800 0.112 0.000 1.029 17 D HN -0.133 nan 8.370 nan 0.000 0.517 18 K N 0.782 121.223 120.400 0.068 0.000 2.211 18 K HA -0.126 4.194 4.320 -0.001 0.000 0.204 18 K C 1.929 178.484 176.600 -0.075 0.000 1.047 18 K CA 1.203 57.473 56.287 -0.028 0.000 0.935 18 K CB -0.157 32.324 32.500 -0.032 0.000 0.728 18 K HN 0.443 nan 8.250 nan 0.000 0.452 19 S N -0.067 115.623 115.700 -0.017 0.000 2.423 19 S HA -0.086 4.384 4.470 -0.001 0.000 0.231 19 S C 1.914 176.499 174.600 -0.024 0.000 1.014 19 S CA 0.737 58.927 58.200 -0.018 0.000 0.965 19 S CB -0.364 62.840 63.200 0.008 0.000 0.785 19 S HN 0.224 nan 8.310 nan 0.000 0.495 20 L N 0.012 121.241 121.223 0.010 0.000 2.056 20 L HA 0.016 4.355 4.340 -0.001 0.000 0.207 20 L C 2.606 179.421 176.870 -0.091 0.000 1.078 20 L CA 1.065 55.934 54.840 0.049 0.000 0.749 20 L CB -0.466 41.731 42.059 0.229 0.000 0.901 20 L HN 0.350 nan 8.230 nan 0.000 0.433 21 L N -0.078 120.896 121.223 -0.414 0.000 2.056 21 L HA -0.193 4.146 4.340 -0.001 0.000 0.207 21 L C 2.341 179.015 176.870 -0.328 0.000 1.078 21 L CA 1.745 56.150 54.840 -0.724 0.000 0.749 21 L CB -0.515 40.754 42.059 -1.316 0.000 0.901 21 L HN 0.211 nan 8.230 nan 0.000 0.433 22 E N -0.439 119.630 120.200 -0.219 0.000 2.085 22 E HA -0.253 4.096 4.350 -0.001 0.000 0.194 22 E C 2.140 178.713 176.600 -0.045 0.000 0.994 22 E CA 1.396 57.730 56.400 -0.110 0.000 0.801 22 E CB -0.149 29.511 29.700 -0.067 0.000 0.743 22 E HN 0.510 nan 8.360 nan 0.000 0.453 23 K N 0.515 120.899 120.400 -0.026 0.000 2.032 23 K HA -0.134 4.185 4.320 -0.001 0.000 0.209 23 K C 2.227 178.879 176.600 0.087 0.000 1.048 23 K CA 1.142 57.444 56.287 0.025 0.000 0.927 23 K CB -0.184 32.322 32.500 0.011 0.000 0.712 23 K HN 0.054 nan 8.250 nan 0.000 0.441 24 A N 1.013 123.863 122.820 0.049 0.000 2.019 24 A HA -0.104 4.215 4.320 -0.001 0.000 0.219 24 A C 1.895 179.541 177.584 0.104 0.000 1.164 24 A CA 1.240 53.327 52.037 0.083 0.000 0.644 24 A CB -0.384 18.609 19.000 -0.011 0.000 0.805 24 A HN 0.193 nan 8.150 nan 0.000 0.449 25 L N -0.580 120.681 121.223 0.062 0.000 2.567 25 L HA 0.086 4.425 4.340 -0.001 0.000 0.225 25 L C 0.010 176.967 176.870 0.146 0.000 1.119 25 L CA 0.030 54.916 54.840 0.076 0.000 0.871 25 L CB 0.049 42.110 42.059 0.004 0.000 1.036 25 L HN 0.094 nan 8.230 nan 0.000 0.459 26 T N -0.308 114.358 114.554 0.186 0.000 2.749 26 T HA 0.187 4.537 4.350 -0.001 0.000 0.287 26 T C -0.201 174.625 174.700 0.210 0.000 0.970 26 T CA -0.344 61.832 62.100 0.127 0.000 0.980 26 T CB 0.921 69.821 68.868 0.053 0.000 0.924 26 T HN 0.074 nan 8.240 nan 0.000 0.456 27 H N 2.846 121.977 119.070 0.101 0.000 2.652 27 H HA 0.162 4.718 4.556 -0.001 0.000 0.349 27 H C 1.238 176.530 175.328 -0.060 0.000 1.099 27 H CA -0.262 55.765 56.048 -0.034 0.000 1.417 27 H CB 1.318 31.151 29.762 0.118 0.000 1.457 27 H HN 0.452 nan 8.280 nan 0.000 0.568 28 V N 4.055 123.504 119.914 -0.776 0.000 2.568 28 V HA -0.265 3.854 4.120 -0.001 0.000 0.253 28 V C 2.192 178.128 176.094 -0.263 0.000 1.072 28 V CA 2.597 64.527 62.300 -0.616 0.000 1.084 28 V CB -0.642 30.657 31.823 -0.875 0.000 0.676 28 V HN 0.874 nan 8.190 nan 0.000 0.469 29 S N -1.728 113.962 115.700 -0.017 0.000 2.481 29 S HA -0.178 4.291 4.470 -0.001 0.000 0.231 29 S C 1.839 176.539 174.600 0.167 0.000 0.996 29 S CA 1.379 59.677 58.200 0.164 0.000 0.942 29 S CB -0.554 62.855 63.200 0.348 0.000 0.768 29 S HN 0.773 nan 8.310 nan 0.000 0.520 30 Y N 1.736 122.085 120.300 0.083 0.000 2.436 30 Y HA 0.437 4.986 4.550 -0.002 0.000 0.288 30 Y C 0.745 176.661 175.900 0.028 0.000 1.112 30 Y CA 0.406 58.545 58.100 0.064 0.000 1.220 30 Y CB 0.406 38.926 38.460 0.100 0.000 1.073 30 Y HN 0.376 nan 8.280 nan 0.000 0.552 31 S N -0.235 115.584 115.700 0.199 0.000 2.626 31 S HA 0.293 4.762 4.470 -0.001 0.000 0.275 31 S C -0.353 174.274 174.600 0.045 0.000 1.175 31 S CA -0.764 57.512 58.200 0.128 0.000 0.982 31 S CB 1.006 64.345 63.200 0.231 0.000 1.093 31 S HN 0.289 nan 8.310 nan 0.000 0.472 32 K N 2.930 123.331 120.400 0.002 0.000 2.426 32 K HA 0.137 4.457 4.320 -0.001 0.000 0.193 32 K C 1.650 178.318 176.600 0.113 0.000 1.028 32 K CA 0.103 56.359 56.287 -0.050 0.000 1.047 32 K CB 0.249 32.708 32.500 -0.068 0.000 0.821 32 K HN 0.510 nan 8.250 nan 0.000 0.513 33 K N 1.534 122.019 120.400 0.141 0.000 2.108 33 K HA 0.021 4.341 4.320 -0.001 0.000 0.204 33 K C -0.081 176.599 176.600 0.134 0.000 1.036 33 K CA 0.693 57.054 56.287 0.125 0.000 0.965 33 K CB 0.578 33.119 32.500 0.068 0.000 0.804 33 K HN -0.043 nan 8.250 nan 0.000 0.454 34 E N 2.064 122.344 120.200 0.135 0.000 2.256 34 E HA 0.117 4.466 4.350 -0.001 0.000 0.243 34 E C -0.971 175.689 176.600 0.099 0.000 0.925 34 E CA -0.498 55.936 56.400 0.056 0.000 0.748 34 E CB 0.899 30.626 29.700 0.046 0.000 1.206 34 E HN 0.398 nan 8.360 nan 0.000 0.428 35 H N 0.075 119.131 119.070 -0.023 0.000 2.869 35 H HA 0.143 4.698 4.556 -0.001 0.000 0.342 35 H C 0.044 175.357 175.328 -0.025 0.000 1.250 35 H CA -0.998 55.002 56.048 -0.082 0.000 1.217 35 H CB 0.273 29.897 29.762 -0.230 0.000 1.917 35 H HN 0.463 nan 8.280 nan 0.000 0.586 36 Y N -0.438 119.920 120.300 0.096 0.000 2.490 36 Y HA 0.225 4.774 4.550 -0.002 0.000 0.281 36 Y C 1.481 177.426 175.900 0.075 0.000 1.174 36 Y CA -0.210 57.921 58.100 0.052 0.000 1.295 36 Y CB -0.280 38.232 38.460 0.088 0.000 1.062 36 Y HN 0.381 nan 8.280 nan 0.000 0.522 37 E N 0.961 121.247 120.200 0.143 0.000 2.097 37 E HA -0.169 4.180 4.350 -0.001 0.000 0.196 37 E C 1.779 178.500 176.600 0.201 0.000 1.000 37 E CA 2.035 58.571 56.400 0.226 0.000 0.804 37 E CB -0.597 29.222 29.700 0.200 0.000 0.740 37 E HN 0.579 nan 8.360 nan 0.000 0.454 38 T N 1.493 116.100 114.554 0.088 0.000 2.896 38 T HA 0.016 4.365 4.350 -0.001 0.000 0.263 38 T C 2.140 176.965 174.700 0.208 0.000 1.050 38 T CA 0.448 62.622 62.100 0.123 0.000 1.140 38 T CB -0.122 68.766 68.868 0.033 0.000 0.877 38 T HN 0.061 nan 8.240 nan 0.000 0.457 39 L N 0.933 122.257 121.223 0.167 0.000 2.083 39 L HA -0.062 4.278 4.340 -0.001 0.000 0.209 39 L C 2.824 179.804 176.870 0.183 0.000 1.083 39 L CA 1.264 56.204 54.840 0.167 0.000 0.752 39 L CB -0.457 41.688 42.059 0.143 0.000 0.899 39 L HN 0.323 nan 8.230 nan 0.000 0.433 40 E N 0.238 120.584 120.200 0.244 0.000 2.077 40 E HA -0.270 4.080 4.350 -0.001 0.000 0.193 40 E C 2.180 178.918 176.600 0.229 0.000 0.989 40 E CA 1.281 57.817 56.400 0.227 0.000 0.800 40 E CB -0.085 29.807 29.700 0.321 0.000 0.746 40 E HN 0.376 nan 8.360 nan 0.000 0.452 41 F N 1.471 121.485 119.950 0.106 0.000 2.095 41 F HA -0.231 4.295 4.527 -0.002 0.000 0.298 41 F C 2.126 177.952 175.800 0.044 0.000 1.104 41 F CA 1.476 59.520 58.000 0.074 0.000 1.232 41 F CB -0.504 38.535 39.000 0.065 0.000 0.987 41 F HN 0.133 nan 8.300 nan 0.000 0.475 42 L N 0.591 121.826 121.223 0.020 0.000 2.056 42 L HA 0.121 4.461 4.340 -0.001 0.000 0.207 42 L C 2.462 179.250 176.870 -0.137 0.000 1.078 42 L CA 2.145 56.919 54.840 -0.111 0.000 0.749 42 L CB -1.597 40.494 42.059 0.053 0.000 0.901 42 L HN 0.195 nan 8.230 nan 0.000 0.433 43 G N -0.926 107.849 108.800 -0.042 0.000 2.442 43 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.219 43 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.219 43 G C 1.285 176.114 174.900 -0.119 0.000 1.141 43 G CA 0.985 46.043 45.100 -0.070 0.000 0.763 43 G HN 0.554 nan 8.290 nan 0.000 0.554 44 D N 0.720 121.087 120.400 -0.055 0.000 2.104 44 D HA -0.003 4.636 4.640 -0.001 0.000 0.194 44 D C 2.644 178.873 176.300 -0.118 0.000 0.994 44 D CA 1.689 55.683 54.000 -0.011 0.000 0.830 44 D CB -0.336 40.477 40.800 0.022 0.000 0.959 44 D HN 0.239 nan 8.370 nan 0.000 0.452 45 A N -0.236 122.453 122.820 -0.219 0.000 1.930 45 A HA -0.043 4.276 4.320 -0.001 0.000 0.217 45 A C 2.166 179.573 177.584 -0.296 0.000 1.175 45 A CA 1.249 53.139 52.037 -0.245 0.000 0.627 45 A CB -0.874 17.940 19.000 -0.310 0.000 0.815 45 A HN 0.398 nan 8.150 nan 0.000 0.443 46 L N -0.104 120.871 121.223 -0.413 0.000 2.005 46 L HA -0.099 4.240 4.340 -0.001 0.000 0.207 46 L C 2.404 178.634 176.870 -1.068 0.000 1.072 46 L CA 2.005 56.426 54.840 -0.698 0.000 0.744 46 L CB -0.497 41.128 42.059 -0.724 0.000 0.895 46 L HN 0.149 nan 8.230 nan 0.000 0.433 47 V N 0.337 119.748 119.914 -0.839 0.000 2.407 47 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 47 V C 2.366 178.212 176.094 -0.413 0.000 1.055 47 V CA 1.747 63.543 62.300 -0.839 0.000 1.049 47 V CB -1.025 30.476 31.823 -0.536 0.000 0.662 47 V HN 0.500 nan 8.190 nan 0.000 0.455 48 N N 0.187 118.775 118.700 -0.187 0.000 2.104 48 N HA -0.192 4.547 4.740 -0.001 0.000 0.190 48 N C 1.632 177.116 175.510 -0.043 0.000 1.024 48 N CA 1.681 54.705 53.050 -0.044 0.000 0.853 48 N CB -0.581 37.893 38.487 -0.022 0.000 1.008 48 N HN 0.558 nan 8.380 nan 0.000 0.424 49 F N 1.174 120.973 119.950 -0.253 0.000 2.102 49 F HA -0.122 4.404 4.527 -0.001 0.000 0.298 49 F C 1.826 177.622 175.800 -0.007 0.000 1.105 49 F CA 1.071 58.974 58.000 -0.162 0.000 1.239 49 F CB -0.581 38.274 39.000 -0.243 0.000 0.991 49 F HN -0.146 nan 8.300 nan 0.000 0.474 50 F N 0.949 120.509 119.950 -0.650 0.000 2.126 50 F HA -0.202 4.324 4.527 -0.002 0.000 0.299 50 F C 2.508 178.164 175.800 -0.240 0.000 1.096 50 F CA 1.150 58.720 58.000 -0.717 0.000 1.255 50 F CB -1.518 36.907 39.000 -0.958 0.000 0.997 50 F HN 0.058 nan 8.300 nan 0.000 0.479 51 I N -0.912 119.690 120.570 0.053 0.000 2.202 51 I HA -0.233 3.936 4.170 -0.001 0.000 0.242 51 I C 2.330 178.491 176.117 0.073 0.000 1.091 51 I CA 0.820 62.205 61.300 0.141 0.000 1.368 51 I CB -0.609 37.483 38.000 0.153 0.000 1.058 51 I HN -0.114 nan 8.210 nan 0.000 0.410 52 V N 0.892 120.825 119.914 0.031 0.000 2.407 52 V HA -0.318 3.802 4.120 -0.001 0.000 0.248 52 V C 2.209 178.328 176.094 0.043 0.000 1.055 52 V CA 2.267 64.592 62.300 0.042 0.000 1.049 52 V CB -0.635 31.229 31.823 0.067 0.000 0.662 52 V HN 0.458 nan 8.190 nan 0.000 0.455 53 D N -0.244 120.149 120.400 -0.012 0.000 2.117 53 D HA -0.161 4.479 4.640 -0.001 0.000 0.197 53 D C 1.943 178.271 176.300 0.047 0.000 0.987 53 D CA 1.083 55.081 54.000 -0.004 0.000 0.829 53 D CB -0.140 40.552 40.800 -0.180 0.000 0.961 53 D HN 0.286 nan 8.370 nan 0.000 0.460 54 L N 0.245 121.514 121.223 0.077 0.000 2.046 54 L HA -0.067 4.272 4.340 -0.001 0.000 0.208 54 L C 2.223 179.167 176.870 0.123 0.000 1.077 54 L CA 1.454 56.324 54.840 0.050 0.000 0.747 54 L CB -0.612 41.438 42.059 -0.013 0.000 0.896 54 L HN 0.148 nan 8.230 nan 0.000 0.432 55 L N -1.819 119.457 121.223 0.089 0.000 2.017 55 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 55 L C 2.410 179.345 176.870 0.108 0.000 1.073 55 L CA 1.206 56.103 54.840 0.095 0.000 0.745 55 L CB -0.679 41.412 42.059 0.054 0.000 0.894 55 L HN 0.109 nan 8.230 nan 0.000 0.432 56 V N -0.604 119.355 119.914 0.075 0.000 2.427 56 V HA -0.306 3.814 4.120 -0.001 0.000 0.248 56 V C 2.437 178.537 176.094 0.010 0.000 1.051 56 V CA 1.697 64.030 62.300 0.054 0.000 1.048 56 V CB -0.504 31.349 31.823 0.049 0.000 0.666 56 V HN 0.511 nan 8.190 nan 0.000 0.456 57 Q N -0.739 119.047 119.800 -0.023 0.000 2.096 57 Q HA -0.221 4.119 4.340 -0.001 0.000 0.204 57 Q C 1.770 177.552 176.000 -0.363 0.000 0.982 57 Q CA 2.043 57.730 55.803 -0.193 0.000 0.850 57 Q CB -0.075 28.516 28.738 -0.244 0.000 0.901 57 Q HN 0.763 nan 8.270 nan 0.000 0.422 58 Y N -1.128 119.160 120.300 -0.020 0.000 2.461 58 Y HA 0.207 4.756 4.550 -0.001 0.000 0.277 58 Y C 0.205 176.111 175.900 0.011 0.000 1.182 58 Y CA -0.023 58.069 58.100 -0.013 0.000 1.276 58 Y CB 1.095 39.540 38.460 -0.026 0.000 1.087 58 Y HN -0.114 nan 8.280 nan 0.000 0.519 59 S N -0.039 115.718 115.700 0.095 0.000 2.630 59 S HA 0.117 4.586 4.470 -0.001 0.000 0.173 59 S C -1.971 172.652 174.600 0.038 0.000 1.048 59 S CA -0.613 57.634 58.200 0.079 0.000 1.172 59 S CB 0.515 63.812 63.200 0.163 0.000 1.638 59 S HN 0.098 nan 8.310 nan 0.000 0.429 60 P HA -0.114 nan 4.420 nan 0.000 0.219 60 P C 0.341 177.638 177.300 -0.006 0.000 1.146 60 P CA 1.196 64.290 63.100 -0.011 0.000 0.808 60 P CB -0.110 31.568 31.700 -0.037 0.000 0.779 61 N N -1.098 117.592 118.700 -0.016 0.000 2.230 61 N HA 0.059 4.798 4.740 -0.001 0.000 0.202 61 N C 0.085 175.574 175.510 -0.035 0.000 1.119 61 N CA -0.308 52.727 53.050 -0.026 0.000 0.851 61 N CB 0.229 38.692 38.487 -0.039 0.000 0.990 61 N HN 0.032 nan 8.380 nan 0.000 0.497 62 K N 1.416 121.806 120.400 -0.016 0.000 2.143 62 K HA 0.302 4.621 4.320 -0.001 0.000 0.272 62 K C 0.457 177.091 176.600 0.057 0.000 1.001 62 K CA -0.464 55.814 56.287 -0.016 0.000 0.915 62 K CB 1.340 33.856 32.500 0.026 0.000 1.047 62 K HN -0.019 nan 8.250 nan 0.000 0.458 63 R N 1.875 122.413 120.500 0.063 0.000 2.649 63 R HA 0.002 4.342 4.340 -0.001 0.000 0.270 63 R C 1.613 177.981 176.300 0.113 0.000 1.105 63 R CA -0.158 55.987 56.100 0.074 0.000 1.193 63 R CB 0.291 30.623 30.300 0.053 0.000 1.120 63 R HN 0.715 nan 8.270 nan 0.000 0.561 64 E N 0.726 120.969 120.200 0.072 0.000 2.204 64 E HA -0.130 4.219 4.350 -0.001 0.000 0.195 64 E C 1.447 178.080 176.600 0.055 0.000 0.990 64 E CA 1.730 58.165 56.400 0.057 0.000 0.821 64 E CB -0.379 29.342 29.700 0.035 0.000 0.750 64 E HN 0.785 nan 8.360 nan 0.000 0.477 65 G N -0.081 108.761 108.800 0.069 0.000 2.534 65 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.217 65 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.217 65 G C 1.201 176.155 174.900 0.090 0.000 1.128 65 G CA 0.524 45.660 45.100 0.060 0.000 0.784 65 G HN 0.336 nan 8.290 nan 0.000 0.542 66 F N 0.463 120.404 119.950 -0.016 0.000 2.317 66 F HA 0.338 4.864 4.527 -0.001 0.000 0.290 66 F C 2.231 178.019 175.800 -0.019 0.000 1.075 66 F CA 0.437 58.426 58.000 -0.019 0.000 1.380 66 F CB 0.035 39.026 39.000 -0.015 0.000 1.093 66 F HN -0.012 nan 8.300 nan 0.000 0.524 67 L N -0.938 120.298 121.223 0.021 0.000 2.179 67 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 67 L C 2.587 179.395 176.870 -0.103 0.000 1.096 67 L CA 1.119 55.919 54.840 -0.067 0.000 0.779 67 L CB -0.880 41.221 42.059 0.070 0.000 0.922 67 L HN 0.152 nan 8.230 nan 0.000 0.443 68 S N 0.027 115.689 115.700 -0.064 0.000 2.383 68 S HA -0.047 4.423 4.470 -0.001 0.000 0.227 68 S C -0.450 174.093 174.600 -0.096 0.000 1.026 68 S CA 1.073 59.236 58.200 -0.062 0.000 0.981 68 S CB -0.624 62.556 63.200 -0.033 0.000 0.818 68 S HN 0.178 nan 8.310 nan 0.000 0.472 69 P HA -0.011 nan 4.420 nan 0.000 0.218 69 P C 1.245 178.449 177.300 -0.161 0.000 1.149 69 P CA 0.857 63.870 63.100 -0.145 0.000 0.817 69 P CB -0.048 31.547 31.700 -0.176 0.000 0.785 70 L N -0.270 120.822 121.223 -0.217 0.000 2.027 70 L HA -0.152 4.187 4.340 -0.001 0.000 0.206 70 L C 2.598 179.390 176.870 -0.129 0.000 1.074 70 L CA 1.519 56.242 54.840 -0.195 0.000 0.745 70 L CB -0.890 41.014 42.059 -0.257 0.000 0.898 70 L HN -0.049 nan 8.230 nan 0.000 0.433 71 K N 0.935 121.267 120.400 -0.114 0.000 2.063 71 K HA -0.231 4.088 4.320 -0.001 0.000 0.208 71 K C 2.123 178.662 176.600 -0.101 0.000 1.048 71 K CA 1.575 57.809 56.287 -0.089 0.000 0.928 71 K CB -0.154 32.313 32.500 -0.055 0.000 0.713 71 K HN 0.254 nan 8.250 nan 0.000 0.442 72 A N 0.385 123.154 122.820 -0.085 0.000 1.986 72 A HA -0.219 4.100 4.320 -0.001 0.000 0.220 72 A C 2.042 179.578 177.584 -0.080 0.000 1.171 72 A CA 1.670 53.660 52.037 -0.078 0.000 0.640 72 A CB -0.767 18.196 19.000 -0.062 0.000 0.811 72 A HN 0.674 nan 8.150 nan 0.000 0.451 73 Y N -0.082 120.096 120.300 -0.204 0.000 2.301 73 Y HA 0.134 4.683 4.550 -0.001 0.000 0.295 73 Y C 1.774 177.497 175.900 -0.296 0.000 1.119 73 Y CA 1.144 59.106 58.100 -0.228 0.000 1.162 73 Y CB -0.257 38.054 38.460 -0.249 0.000 1.046 73 Y HN 0.152 nan 8.280 nan 0.000 0.538 74 L N 1.004 121.926 121.223 -0.502 0.000 2.353 74 L HA -0.116 4.223 4.340 -0.001 0.000 0.220 74 L C 1.848 178.552 176.870 -0.276 0.000 1.133 74 L CA 1.423 55.871 54.840 -0.652 0.000 0.798 74 L CB -0.508 41.301 42.059 -0.416 0.000 0.922 74 L HN 0.453 nan 8.230 nan 0.000 0.445 75 I N -3.759 116.620 120.570 -0.318 0.000 3.976 75 I HA 0.200 4.369 4.170 -0.001 0.000 0.337 75 I C 1.076 176.685 176.117 -0.846 0.000 1.359 75 I CA -0.477 60.578 61.300 -0.409 0.000 1.098 75 I CB 0.087 38.017 38.000 -0.118 0.000 1.027 75 I HN 0.066 nan 8.210 nan 0.000 0.394 76 S N 0.425 115.707 115.700 -0.697 0.000 2.603 76 S HA 0.142 4.611 4.470 -0.001 0.000 0.268 76 S C 1.112 175.310 174.600 -0.670 0.000 1.317 76 S CA -0.101 57.770 58.200 -0.548 0.000 1.012 76 S CB 1.723 64.731 63.200 -0.321 0.000 0.926 76 S HN 0.503 nan 8.310 nan 0.000 0.539 77 E N 0.870 120.854 120.200 -0.360 0.000 2.085 77 E HA -0.280 4.069 4.350 -0.001 0.000 0.194 77 E C 1.773 178.289 176.600 -0.139 0.000 0.994 77 E CA 1.604 57.897 56.400 -0.180 0.000 0.801 77 E CB -0.245 29.425 29.700 -0.050 0.000 0.743 77 E HN 0.896 nan 8.360 nan 0.000 0.453 78 E N -0.568 119.554 120.200 -0.130 0.000 2.038 78 E HA -0.219 4.130 4.350 -0.001 0.000 0.195 78 E C 1.888 178.424 176.600 -0.107 0.000 1.000 78 E CA 1.352 57.713 56.400 -0.065 0.000 0.803 78 E CB -0.261 29.453 29.700 0.024 0.000 0.750 78 E HN 0.332 nan 8.360 nan 0.000 0.448 79 F N 0.222 119.915 119.950 -0.428 0.000 2.186 79 F HA -0.154 4.372 4.527 -0.001 0.000 0.299 79 F C 1.795 177.448 175.800 -0.246 0.000 1.090 79 F CA 0.999 58.726 58.000 -0.454 0.000 1.307 79 F CB -0.185 38.339 39.000 -0.795 0.000 1.019 79 F HN 0.067 nan 8.300 nan 0.000 0.489 80 F N 0.699 120.399 119.950 -0.417 0.000 2.216 80 F HA -0.198 4.329 4.527 -0.001 0.000 0.300 80 F C 2.403 177.752 175.800 -0.752 0.000 1.085 80 F CA 0.927 58.483 58.000 -0.739 0.000 1.326 80 F CB -1.596 37.153 39.000 -0.418 0.000 1.027 80 F HN 0.114 nan 8.300 nan 0.000 0.497 81 N N 0.391 118.956 118.700 -0.225 0.000 2.188 81 N HA -0.133 4.607 4.740 -0.001 0.000 0.184 81 N C 2.053 177.415 175.510 -0.248 0.000 1.018 81 N CA 0.863 53.804 53.050 -0.182 0.000 0.858 81 N CB -0.209 38.226 38.487 -0.088 0.000 0.989 81 N HN 0.285 nan 8.380 nan 0.000 0.426 82 L N 0.974 121.995 121.223 -0.337 0.000 2.056 82 L HA -0.106 4.234 4.340 -0.001 0.000 0.207 82 L C 2.323 178.941 176.870 -0.420 0.000 1.078 82 L CA 0.789 55.427 54.840 -0.337 0.000 0.749 82 L CB -0.410 41.425 42.059 -0.373 0.000 0.901 82 L HN 0.140 nan 8.230 nan 0.000 0.433 83 L N -0.361 120.427 121.223 -0.726 0.000 2.093 83 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 83 L C 2.853 179.502 176.870 -0.368 0.000 1.085 83 L CA 0.991 55.378 54.840 -0.755 0.000 0.755 83 L CB -0.734 40.476 42.059 -1.416 0.000 0.904 83 L HN 0.232 nan 8.230 nan 0.000 0.435 84 A N -0.366 122.211 122.820 -0.405 0.000 1.972 84 A HA -0.231 4.088 4.320 -0.001 0.000 0.219 84 A C 2.206 179.863 177.584 0.123 0.000 1.169 84 A CA 1.302 53.340 52.037 0.001 0.000 0.635 84 A CB -0.387 18.614 19.000 0.003 0.000 0.810 84 A HN 0.476 nan 8.150 nan 0.000 0.446 85 Q N -0.549 119.273 119.800 0.037 0.000 2.135 85 Q HA -0.228 4.111 4.340 -0.001 0.000 0.204 85 Q C 2.067 178.156 176.000 0.147 0.000 0.981 85 Q CA 1.804 57.663 55.803 0.092 0.000 0.856 85 Q CB -0.233 28.515 28.738 0.017 0.000 0.902 85 Q HN 0.721 nan 8.270 nan 0.000 0.425 86 K N 0.683 121.177 120.400 0.157 0.000 2.281 86 K HA -0.124 4.195 4.320 -0.001 0.000 0.203 86 K C 1.306 178.031 176.600 0.208 0.000 1.046 86 K CA 0.827 57.227 56.287 0.189 0.000 0.938 86 K CB 0.136 32.799 32.500 0.272 0.000 0.737 86 K HN 0.194 nan 8.250 nan 0.000 0.458 87 L N 0.073 121.451 121.223 0.257 0.000 2.693 87 L HA 0.154 4.493 4.340 -0.001 0.000 0.235 87 L C -0.174 176.872 176.870 0.294 0.000 1.127 87 L CA -0.052 54.939 54.840 0.250 0.000 0.914 87 L CB 0.127 42.353 42.059 0.278 0.000 1.193 87 L HN 0.151 nan 8.230 nan 0.000 0.502 88 E N -0.041 120.318 120.200 0.266 0.000 2.494 88 E HA -0.285 4.064 4.350 -0.001 0.000 0.249 88 E C 1.313 177.999 176.600 0.143 0.000 1.184 88 E CA 0.220 56.744 56.400 0.205 0.000 0.727 88 E CB -1.100 28.655 29.700 0.091 0.000 1.281 88 E HN 0.285 nan 8.360 nan 0.000 0.405 89 L N 1.244 122.654 121.223 0.313 0.000 2.089 89 L HA -0.269 4.071 4.340 -0.001 0.000 0.213 89 L C 2.599 179.591 176.870 0.202 0.000 1.079 89 L CA 2.744 57.782 54.840 0.330 0.000 0.758 89 L CB -0.541 41.689 42.059 0.285 0.000 0.891 89 L HN 0.542 nan 8.230 nan 0.000 0.433 90 H N -0.699 118.428 119.070 0.095 0.000 2.460 90 H HA -0.192 4.364 4.556 -0.001 0.000 0.297 90 H C 1.633 176.929 175.328 -0.054 0.000 1.103 90 H CA 1.698 57.762 56.048 0.026 0.000 1.292 90 H CB -0.668 29.098 29.762 0.006 0.000 1.376 90 H HN 0.439 nan 8.280 nan 0.000 0.531 91 K N -0.118 119.831 120.400 -0.752 0.000 2.486 91 K HA 0.040 4.359 4.320 -0.001 0.000 0.194 91 K C 0.649 176.813 176.600 -0.727 0.000 1.033 91 K CA 0.571 56.401 56.287 -0.762 0.000 1.004 91 K CB 0.169 32.055 32.500 -1.025 0.000 0.798 91 K HN 0.254 nan 8.250 nan 0.000 0.495 92 F N 0.408 120.284 119.950 -0.123 0.000 2.706 92 F HA 0.254 4.781 4.527 -0.001 0.000 0.308 92 F C 0.740 176.496 175.800 -0.074 0.000 1.095 92 F CA -0.604 57.343 58.000 -0.088 0.000 1.244 92 F CB 0.208 39.158 39.000 -0.084 0.000 1.063 92 F HN -0.196 nan 8.300 nan 0.000 0.582 93 I N 1.948 122.567 120.570 0.081 0.000 2.556 93 I HA 0.051 4.220 4.170 -0.001 0.000 0.284 93 I C 0.353 176.452 176.117 -0.030 0.000 1.114 93 I CA 0.141 61.474 61.300 0.056 0.000 1.418 93 I CB 0.497 38.550 38.000 0.089 0.000 1.394 93 I HN -0.066 nan 8.210 nan 0.000 0.552 94 R N 7.451 127.880 120.500 -0.119 0.000 2.230 94 R HA 0.670 5.009 4.340 -0.001 0.000 0.337 94 R C -0.622 175.461 176.300 -0.361 0.000 1.063 94 R CA -0.237 55.609 56.100 -0.423 0.000 0.935 94 R CB 0.844 30.688 30.300 -0.760 0.000 1.121 94 R HN 0.585 nan 8.270 nan 0.000 0.486 95 I N 0.495 121.015 120.570 -0.084 0.000 2.897 95 I HA 0.151 4.320 4.170 -0.001 0.000 0.299 95 I C -1.090 175.148 176.117 0.202 0.000 1.527 95 I CA -1.022 60.381 61.300 0.171 0.000 0.979 95 I CB 1.952 40.000 38.000 0.080 0.000 1.360 95 I HN 0.421 nan 8.210 nan 0.000 0.495 96 K N 4.732 125.257 120.400 0.207 0.000 2.550 96 K HA 0.068 4.388 4.320 -0.001 0.000 0.280 96 K C -0.388 176.259 176.600 0.078 0.000 0.987 96 K CA 0.058 56.423 56.287 0.131 0.000 1.048 96 K CB 0.488 33.036 32.500 0.081 0.000 0.879 96 K HN 0.483 nan 8.250 nan 0.000 0.491 97 R N 2.223 122.764 120.500 0.068 0.000 2.502 97 R HA -0.017 4.322 4.340 -0.001 0.000 0.292 97 R C 1.042 177.362 176.300 0.034 0.000 0.998 97 R CA 0.846 56.973 56.100 0.046 0.000 1.056 97 R CB 0.007 30.330 30.300 0.039 0.000 0.939 97 R HN 1.021 nan 8.270 nan 0.000 0.411 98 G N 2.020 110.838 108.800 0.030 0.000 2.179 98 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.260 98 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.260 98 G C 0.759 175.671 174.900 0.019 0.000 0.977 98 G CA 0.001 45.115 45.100 0.024 0.000 0.641 98 G HN 0.504 nan 8.290 nan 0.000 0.533 99 K N -0.079 120.329 120.400 0.013 0.000 2.367 99 K HA 0.345 4.664 4.320 -0.001 0.000 0.194 99 K C 1.318 177.905 176.600 -0.021 0.000 1.027 99 K CA -0.073 56.209 56.287 -0.009 0.000 1.075 99 K CB 0.396 32.877 32.500 -0.031 0.000 0.845 99 K HN 0.563 nan 8.250 nan 0.000 0.529 100 I N 3.471 124.043 120.570 0.004 0.000 2.556 100 I HA -0.089 4.080 4.170 -0.001 0.000 0.284 100 I C 0.359 176.491 176.117 0.024 0.000 1.114 100 I CA -0.100 61.211 61.300 0.020 0.000 1.418 100 I CB 0.301 38.331 38.000 0.050 0.000 1.394 100 I HN 0.159 nan 8.210 nan 0.000 0.552 101 N N 3.280 121.999 118.700 0.032 0.000 3.157 101 N HA 0.250 4.990 4.740 -0.001 0.000 0.291 101 N C -0.008 175.529 175.510 0.044 0.000 1.515 101 N CA -0.835 52.236 53.050 0.034 0.000 0.807 101 N CB 0.481 38.990 38.487 0.038 0.000 1.672 101 N HN 0.307 nan 8.380 nan 0.000 0.592 102 E N -0.664 119.559 120.200 0.037 0.000 2.118 102 E HA -0.093 4.256 4.350 -0.001 0.000 0.195 102 E C 1.115 177.752 176.600 0.061 0.000 0.992 102 E CA 2.145 58.567 56.400 0.037 0.000 0.804 102 E CB -0.700 29.015 29.700 0.025 0.000 0.741 102 E HN 0.705 nan 8.360 nan 0.000 0.458 103 T N 1.268 115.867 114.554 0.076 0.000 2.708 103 T HA -0.097 4.252 4.350 -0.001 0.000 0.266 103 T C 1.710 176.492 174.700 0.137 0.000 1.037 103 T CA 1.019 63.182 62.100 0.105 0.000 1.146 103 T CB -0.123 68.814 68.868 0.115 0.000 0.865 103 T HN 0.049 nan 8.240 nan 0.000 0.435 104 I N 1.120 121.773 120.570 0.139 0.000 2.179 104 I HA -0.079 4.090 4.170 -0.001 0.000 0.242 104 I C 2.399 178.575 176.117 0.097 0.000 1.088 104 I CA 1.204 62.609 61.300 0.175 0.000 1.357 104 I CB -1.257 36.831 38.000 0.146 0.000 1.051 104 I HN 0.280 nan 8.210 nan 0.000 0.409 105 I N 0.953 121.577 120.570 0.091 0.000 2.208 105 I HA -0.223 3.947 4.170 -0.001 0.000 0.245 105 I C 2.668 178.854 176.117 0.114 0.000 1.097 105 I CA 1.622 62.978 61.300 0.093 0.000 1.363 105 I CB -0.829 37.220 38.000 0.081 0.000 1.051 105 I HN 0.245 nan 8.210 nan 0.000 0.413 106 G N 0.277 109.152 108.800 0.126 0.000 2.408 106 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.217 106 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.217 106 G C 1.244 176.284 174.900 0.233 0.000 1.150 106 G CA 0.774 46.004 45.100 0.216 0.000 0.776 106 G HN 0.285 nan 8.290 nan 0.000 0.542 107 D N 0.236 120.697 120.400 0.101 0.000 2.117 107 D HA -0.063 4.577 4.640 -0.001 0.000 0.198 107 D C 2.760 178.896 176.300 -0.273 0.000 0.982 107 D CA 0.527 54.515 54.000 -0.020 0.000 0.828 107 D CB -0.385 40.415 40.800 -0.000 0.000 0.967 107 D HN 0.186 nan 8.370 nan 0.000 0.464 108 V N 0.961 120.656 119.914 -0.364 0.000 2.427 108 V HA -0.213 3.906 4.120 -0.001 0.000 0.248 108 V C 2.131 178.186 176.094 -0.065 0.000 1.051 108 V CA 1.049 63.144 62.300 -0.341 0.000 1.048 108 V CB -0.537 31.180 31.823 -0.176 0.000 0.666 108 V HN 0.074 nan 8.190 nan 0.000 0.456 109 F N 1.371 121.277 119.950 -0.073 0.000 2.095 109 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 109 F C 2.385 178.210 175.800 0.041 0.000 1.104 109 F CA 2.187 60.182 58.000 -0.008 0.000 1.232 109 F CB -0.196 38.782 39.000 -0.036 0.000 0.987 109 F HN 0.221 nan 8.300 nan 0.000 0.475 110 E N 0.040 120.284 120.200 0.074 0.000 2.072 110 E HA -0.184 4.165 4.350 -0.001 0.000 0.191 110 E C 2.378 178.975 176.600 -0.005 0.000 0.985 110 E CA 0.987 57.391 56.400 0.006 0.000 0.801 110 E CB -0.466 29.303 29.700 0.116 0.000 0.750 110 E HN 0.488 nan 8.360 nan 0.000 0.452 111 A N 1.361 124.170 122.820 -0.018 0.000 1.933 111 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 111 A C 2.175 179.746 177.584 -0.021 0.000 1.175 111 A CA 1.026 53.071 52.037 0.012 0.000 0.628 111 A CB -0.526 18.480 19.000 0.011 0.000 0.814 111 A HN 0.225 nan 8.150 nan 0.000 0.444 112 L N -1.473 119.672 121.223 -0.131 0.000 2.042 112 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 112 L C 2.103 178.786 176.870 -0.311 0.000 1.076 112 L CA 1.834 56.528 54.840 -0.243 0.000 0.749 112 L CB -0.784 41.033 42.059 -0.404 0.000 0.893 112 L HN 0.593 nan 8.230 nan 0.000 0.432 113 W N -0.880 120.338 121.300 -0.135 0.000 2.436 113 W HA 0.006 4.665 4.660 -0.001 0.000 0.284 113 W C 2.497 179.013 176.519 -0.005 0.000 1.225 113 W CA 1.064 58.355 57.345 -0.089 0.000 1.271 113 W CB -0.427 28.909 29.460 -0.207 0.000 1.114 113 W HN 0.238 nan 8.180 nan 0.000 0.559 114 A N 0.351 123.272 122.820 0.167 0.000 1.969 114 A HA -0.018 4.302 4.320 -0.001 0.000 0.218 114 A C 2.049 179.765 177.584 0.220 0.000 1.169 114 A CA 1.926 54.077 52.037 0.189 0.000 0.635 114 A CB -1.097 17.981 19.000 0.131 0.000 0.810 114 A HN 0.171 nan 8.150 nan 0.000 0.445 115 A N -0.497 122.426 122.820 0.173 0.000 1.898 115 A HA 0.012 4.331 4.320 -0.001 0.000 0.216 115 A C 2.213 179.932 177.584 0.225 0.000 1.181 115 A CA 1.734 53.923 52.037 0.252 0.000 0.620 115 A CB -0.877 18.299 19.000 0.294 0.000 0.819 115 A HN 0.354 nan 8.150 nan 0.000 0.442 116 V N -1.209 118.746 119.914 0.068 0.000 2.343 116 V HA -0.269 3.850 4.120 -0.001 0.000 0.247 116 V C 2.360 178.388 176.094 -0.109 0.000 1.051 116 V CA 2.110 64.226 62.300 -0.308 0.000 1.036 116 V CB -1.032 30.556 31.823 -0.391 0.000 0.654 116 V HN 0.720 nan 8.190 nan 0.000 0.451 117 Y N 0.752 121.052 120.300 0.000 0.000 2.097 117 Y HA -0.256 4.295 4.550 0.001 0.000 0.282 117 Y C 2.232 178.151 175.900 0.032 0.000 1.152 117 Y CA 1.797 59.934 58.100 0.062 0.000 1.136 117 Y CB -0.363 38.157 38.460 0.100 0.000 0.975 117 Y HN 0.194 nan 8.280 nan 0.000 0.498 118 I N 0.003 120.516 120.570 -0.094 0.000 2.202 118 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 118 I C 2.145 178.190 176.117 -0.120 0.000 1.091 118 I CA 1.944 63.130 61.300 -0.189 0.000 1.368 118 I CB -0.524 37.466 38.000 -0.017 0.000 1.058 118 I HN 0.210 nan 8.210 nan 0.000 0.410 119 D N 0.677 121.050 120.400 -0.044 0.000 2.178 119 D HA -0.181 4.459 4.640 -0.001 0.000 0.201 119 D C 2.099 178.371 176.300 -0.046 0.000 0.980 119 D CA 1.400 55.385 54.000 -0.025 0.000 0.842 119 D CB 0.095 40.849 40.800 -0.077 0.000 0.948 119 D HN 0.296 nan 8.370 nan 0.000 0.472 120 S N -1.365 114.281 115.700 -0.089 0.000 2.607 120 S HA 0.214 4.683 4.470 -0.001 0.000 0.224 120 S C 1.556 176.085 174.600 -0.119 0.000 0.969 120 S CA 0.444 58.591 58.200 -0.087 0.000 0.927 120 S CB -0.037 63.124 63.200 -0.065 0.000 0.772 120 S HN 0.441 nan 8.310 nan 0.000 0.533 121 G N 1.883 110.599 108.800 -0.140 0.000 2.165 121 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.226 121 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.226 121 G C 0.205 174.976 174.900 -0.214 0.000 1.035 121 G CA -0.269 44.744 45.100 -0.145 0.000 0.744 121 G HN 0.550 nan 8.290 nan 0.000 0.501 122 R N -1.066 119.182 120.500 -0.419 0.000 3.336 122 R HA -0.177 4.162 4.340 -0.001 0.000 0.260 122 R C -0.283 175.884 176.300 -0.222 0.000 1.032 122 R CA 1.064 56.679 56.100 -0.808 0.000 0.693 122 R CB -1.269 28.680 30.300 -0.585 0.000 1.134 122 R HN 0.476 nan 8.270 nan 0.000 0.433 123 D N -0.070 120.324 120.400 -0.010 0.000 2.441 123 D HA 0.331 4.970 4.640 -0.001 0.000 0.221 123 D C 1.061 177.605 176.300 0.408 0.000 1.156 123 D CA 0.516 54.629 54.000 0.188 0.000 0.896 123 D CB 0.900 41.790 40.800 0.149 0.000 1.028 123 D HN 0.338 nan 8.370 nan 0.000 0.509 124 A N 4.504 127.610 122.820 0.475 0.000 1.930 124 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 124 A C 1.929 179.670 177.584 0.261 0.000 1.175 124 A CA 0.860 53.152 52.037 0.425 0.000 0.627 124 A CB -0.134 19.046 19.000 0.300 0.000 0.815 124 A HN 0.497 nan 8.150 nan 0.000 0.443 125 N N -0.639 118.182 118.700 0.203 0.000 2.084 125 N HA -0.151 4.589 4.740 -0.001 0.000 0.190 125 N C 1.495 177.030 175.510 0.043 0.000 1.030 125 N CA 1.667 54.780 53.050 0.106 0.000 0.849 125 N CB -0.701 37.857 38.487 0.119 0.000 1.012 125 N HN 0.552 nan 8.380 nan 0.000 0.423 126 F N 2.159 122.113 119.950 0.008 0.000 2.102 126 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 126 F C 2.200 177.963 175.800 -0.061 0.000 1.105 126 F CA 1.435 59.424 58.000 -0.019 0.000 1.239 126 F CB -0.793 38.209 39.000 0.005 0.000 0.991 126 F HN -0.063 nan 8.300 nan 0.000 0.474 127 T N 0.990 115.494 114.554 -0.082 0.000 2.788 127 T HA -0.208 4.142 4.350 -0.001 0.000 0.268 127 T C 2.108 176.487 174.700 -0.534 0.000 1.044 127 T CA 1.522 63.536 62.100 -0.142 0.000 1.139 127 T CB -0.408 68.658 68.868 0.330 0.000 0.867 127 T HN 0.292 nan 8.240 nan 0.000 0.454 128 R N 0.957 120.973 120.500 -0.806 0.000 2.073 128 R HA -0.120 4.219 4.340 -0.001 0.000 0.234 128 R C 2.172 177.710 176.300 -1.270 0.000 1.134 128 R CA 1.364 56.434 56.100 -1.716 0.000 0.952 128 R CB -0.067 29.542 30.300 -1.152 0.000 0.850 128 R HN 0.256 nan 8.270 nan 0.000 0.433 129 E N 0.754 120.529 120.200 -0.708 0.000 2.150 129 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 129 E C 1.917 178.290 176.600 -0.379 0.000 0.985 129 E CA 0.627 56.774 56.400 -0.422 0.000 0.814 129 E CB -0.253 29.312 29.700 -0.226 0.000 0.752 129 E HN 0.268 nan 8.360 nan 0.000 0.466 130 L N 0.066 120.983 121.223 -0.509 0.000 2.056 130 L HA -0.083 4.256 4.340 -0.001 0.000 0.207 130 L C 2.188 178.964 176.870 -0.156 0.000 1.078 130 L CA 1.276 55.922 54.840 -0.324 0.000 0.749 130 L CB -0.546 41.291 42.059 -0.369 0.000 0.901 130 L HN 0.013 nan 8.230 nan 0.000 0.433 131 F N -1.205 118.412 119.950 -0.554 0.000 2.134 131 F HA -0.277 4.250 4.527 -0.001 0.000 0.299 131 F C 2.063 177.695 175.800 -0.280 0.000 1.097 131 F CA 1.626 59.181 58.000 -0.740 0.000 1.264 131 F CB -0.328 37.941 39.000 -1.218 0.000 1.001 131 F HN 0.126 nan 8.300 nan 0.000 0.479 132 Y N 0.488 120.669 120.300 -0.198 0.000 2.242 132 Y HA -0.150 4.400 4.550 -0.000 0.000 0.291 132 Y C 2.425 178.200 175.900 -0.207 0.000 1.137 132 Y CA 1.338 59.343 58.100 -0.159 0.000 1.181 132 Y CB -1.367 37.026 38.460 -0.110 0.000 0.989 132 Y HN 0.050 nan 8.280 nan 0.000 0.527 133 K N 0.703 121.071 120.400 -0.054 0.000 2.103 133 K HA -0.142 4.177 4.320 -0.001 0.000 0.207 133 K C 1.784 178.264 176.600 -0.200 0.000 1.048 133 K CA 1.459 57.686 56.287 -0.100 0.000 0.930 133 K CB -0.573 31.867 32.500 -0.100 0.000 0.716 133 K HN 0.333 nan 8.250 nan 0.000 0.444 134 L N -1.455 119.536 121.223 -0.386 0.000 2.202 134 L HA 0.066 4.406 4.340 -0.001 0.000 0.205 134 L C 1.161 177.543 176.870 -0.813 0.000 1.083 134 L CA 0.596 55.006 54.840 -0.717 0.000 0.790 134 L CB -0.028 41.338 42.059 -1.155 0.000 0.942 134 L HN 0.080 nan 8.230 nan 0.000 0.452 135 F N -1.450 118.352 119.950 -0.246 0.000 2.767 135 F HA 0.190 4.716 4.527 -0.002 0.000 0.323 135 F C 2.023 177.753 175.800 -0.116 0.000 1.091 135 F CA -0.568 57.288 58.000 -0.240 0.000 1.192 135 F CB -0.184 38.512 39.000 -0.506 0.000 1.056 135 F HN -0.182 nan 8.300 nan 0.000 0.571 136 K N 1.050 121.475 120.400 0.042 0.000 2.020 136 K HA -0.201 4.118 4.320 -0.001 0.000 0.212 136 K C 1.777 178.340 176.600 -0.061 0.000 1.050 136 K CA 2.001 58.266 56.287 -0.037 0.000 0.929 136 K CB 0.042 32.451 32.500 -0.151 0.000 0.714 136 K HN 0.022 nan 8.250 nan 0.000 0.443 137 E N 1.064 121.234 120.200 -0.051 0.000 2.110 137 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 137 E C 1.806 178.413 176.600 0.011 0.000 0.988 137 E CA 1.061 57.431 56.400 -0.049 0.000 0.804 137 E CB -0.287 29.389 29.700 -0.040 0.000 0.745 137 E HN 0.437 nan 8.360 nan 0.000 0.458 138 D N 0.564 121.009 120.400 0.076 0.000 2.117 138 D HA -0.119 4.521 4.640 -0.001 0.000 0.197 138 D C 2.176 178.596 176.300 0.200 0.000 0.987 138 D CA 0.762 54.847 54.000 0.141 0.000 0.829 138 D CB -0.154 40.762 40.800 0.193 0.000 0.961 138 D HN 0.227 nan 8.370 nan 0.000 0.460 139 I N 0.652 121.344 120.570 0.202 0.000 2.202 139 I HA -0.209 3.961 4.170 -0.001 0.000 0.242 139 I C 2.488 178.625 176.117 0.034 0.000 1.091 139 I CA 0.641 62.050 61.300 0.180 0.000 1.368 139 I CB -0.145 37.959 38.000 0.173 0.000 1.058 139 I HN -0.059 nan 8.210 nan 0.000 0.410 140 L N 0.402 121.601 121.223 -0.040 0.000 2.141 140 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 140 L C 2.809 179.646 176.870 -0.055 0.000 1.094 140 L CA 1.577 56.353 54.840 -0.106 0.000 0.763 140 L CB -0.704 41.207 42.059 -0.247 0.000 0.908 140 L HN 0.384 nan 8.230 nan 0.000 0.437 141 S N 0.154 115.842 115.700 -0.019 0.000 2.368 141 S HA -0.122 4.348 4.470 -0.001 0.000 0.224 141 S C 2.225 176.838 174.600 0.023 0.000 1.029 141 S CA 0.719 58.920 58.200 0.001 0.000 0.988 141 S CB -0.419 62.792 63.200 0.018 0.000 0.838 141 S HN 0.326 nan 8.310 nan 0.000 0.462 142 A N 2.093 124.949 122.820 0.059 0.000 1.908 142 A HA 0.024 4.344 4.320 -0.001 0.000 0.218 142 A C 2.226 179.808 177.584 -0.002 0.000 1.181 142 A CA 1.620 53.698 52.037 0.069 0.000 0.627 142 A CB -0.887 18.207 19.000 0.156 0.000 0.818 142 A HN 0.601 nan 8.150 nan 0.000 0.445 143 I N -0.676 119.879 120.570 -0.027 0.000 2.163 143 I HA -0.257 3.912 4.170 -0.001 0.000 0.240 143 I C 2.450 178.553 176.117 -0.024 0.000 1.081 143 I CA 1.657 62.928 61.300 -0.049 0.000 1.353 143 I CB -0.308 37.663 38.000 -0.048 0.000 1.054 143 I HN 0.256 nan 8.210 nan 0.000 0.407 144 K N 0.690 121.084 120.400 -0.010 0.000 2.147 144 K HA -0.181 4.138 4.320 -0.001 0.000 0.205 144 K C 1.687 178.287 176.600 -0.001 0.000 1.049 144 K CA 1.385 57.673 56.287 0.002 0.000 0.936 144 K CB -0.131 32.366 32.500 -0.006 0.000 0.722 144 K HN 0.387 nan 8.250 nan 0.000 0.446 145 E N -0.576 119.621 120.200 -0.006 0.000 2.489 145 E HA 0.031 4.380 4.350 -0.001 0.000 0.193 145 E C 0.637 177.226 176.600 -0.019 0.000 1.057 145 E CA 0.230 56.627 56.400 -0.006 0.000 0.866 145 E CB 0.502 30.204 29.700 0.003 0.000 0.916 145 E HN 0.456 nan 8.360 nan 0.000 0.500 146 G N 2.236 111.014 108.800 -0.036 0.000 2.143 146 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.248 146 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.248 146 G C 0.328 175.172 174.900 -0.094 0.000 0.991 146 G CA -0.068 44.993 45.100 -0.066 0.000 0.689 146 G HN 0.208 nan 8.290 nan 0.000 0.522 147 R N -0.040 120.415 120.500 -0.075 0.000 4.680 147 R HA 0.400 4.739 4.340 -0.001 0.000 0.222 147 R C -0.214 175.967 176.300 -0.199 0.000 1.803 147 R CA -0.047 56.006 56.100 -0.078 0.000 1.560 147 R CB 0.495 30.806 30.300 0.018 0.000 1.412 147 R HN 0.189 nan 8.270 nan 0.000 0.815 148 V N 1.415 121.102 119.914 -0.378 0.000 2.531 148 V HA 0.157 4.277 4.120 -0.001 0.000 0.301 148 V C 0.088 175.694 176.094 -0.812 0.000 1.034 148 V CA -1.125 60.698 62.300 -0.794 0.000 0.865 148 V CB 2.129 33.678 31.823 -0.456 0.000 0.995 148 V HN 0.329 nan 8.190 nan 0.000 0.424 149 K N 4.395 124.040 120.400 -1.258 0.000 2.472 149 K HA 0.123 4.442 4.320 -0.001 0.000 0.280 149 K C 0.010 176.336 176.600 -0.455 0.000 1.028 149 K CA 0.068 55.989 56.287 -0.609 0.000 1.045 149 K CB 0.347 32.633 32.500 -0.357 0.000 0.902 149 K HN 0.573 nan 8.250 nan 0.000 0.478 150 K N 2.857 122.978 120.400 -0.465 0.000 2.185 150 K HA 0.014 4.333 4.320 -0.001 0.000 0.271 150 K C -0.363 175.829 176.600 -0.680 0.000 1.013 150 K CA -0.515 55.416 56.287 -0.594 0.000 0.943 150 K CB 0.730 32.764 32.500 -0.775 0.000 0.998 150 K HN 0.508 nan 8.250 nan 0.000 0.468 151 D N 2.516 122.638 120.400 -0.462 0.000 2.500 151 D HA 0.049 4.688 4.640 -0.001 0.000 0.219 151 D C 0.161 176.311 176.300 -0.250 0.000 1.137 151 D CA -0.204 53.625 54.000 -0.285 0.000 0.946 151 D CB 0.060 40.766 40.800 -0.157 0.000 1.022 151 D HN 0.381 nan 8.370 nan 0.000 0.518 152 Y N 2.070 122.361 120.300 -0.016 0.000 2.224 152 Y HA -0.126 4.424 4.550 -0.001 0.000 0.289 152 Y C 2.279 178.200 175.900 0.033 0.000 1.146 152 Y CA 0.990 59.093 58.100 0.005 0.000 1.182 152 Y CB -0.117 38.349 38.460 0.010 0.000 0.983 152 Y HN 0.286 nan 8.280 nan 0.000 0.524 153 K N -0.705 119.792 120.400 0.162 0.000 2.057 153 K HA -0.123 4.197 4.320 -0.001 0.000 0.207 153 K C 2.022 178.689 176.600 0.113 0.000 1.049 153 K CA 1.841 58.217 56.287 0.148 0.000 0.931 153 K CB -0.388 32.147 32.500 0.059 0.000 0.714 153 K HN 0.237 nan 8.250 nan 0.000 0.440 154 T N 1.673 116.257 114.554 0.050 0.000 2.812 154 T HA -0.038 4.312 4.350 -0.001 0.000 0.264 154 T C 1.932 176.651 174.700 0.032 0.000 1.042 154 T CA 0.903 63.021 62.100 0.030 0.000 1.140 154 T CB -0.135 68.728 68.868 -0.009 0.000 0.870 154 T HN 0.111 nan 8.240 nan 0.000 0.445 155 I N 0.885 121.468 120.570 0.022 0.000 2.163 155 I HA -0.170 3.999 4.170 -0.001 0.000 0.243 155 I C 2.350 178.500 176.117 0.055 0.000 1.085 155 I CA 0.950 62.265 61.300 0.024 0.000 1.347 155 I CB -0.392 37.620 38.000 0.020 0.000 1.044 155 I HN 0.177 nan 8.210 nan 0.000 0.408 156 L N 1.366 122.648 121.223 0.097 0.000 2.012 156 L HA -0.271 4.068 4.340 -0.001 0.000 0.210 156 L C 2.653 179.574 176.870 0.085 0.000 1.073 156 L CA 2.184 57.084 54.840 0.100 0.000 0.748 156 L CB -0.882 41.262 42.059 0.141 0.000 0.891 156 L HN 0.422 nan 8.230 nan 0.000 0.431 157 Q N -1.376 118.480 119.800 0.092 0.000 2.291 157 Q HA -0.190 4.150 4.340 -0.001 0.000 0.205 157 Q C 1.770 177.803 176.000 0.055 0.000 0.970 157 Q CA 1.698 57.550 55.803 0.082 0.000 0.876 157 Q CB -0.487 28.305 28.738 0.090 0.000 0.935 157 Q HN 0.651 nan 8.270 nan 0.000 0.455 158 E N 0.821 121.042 120.200 0.036 0.000 2.158 158 E HA -0.047 4.302 4.350 -0.001 0.000 0.191 158 E C 1.903 178.497 176.600 -0.009 0.000 0.982 158 E CA 0.840 57.247 56.400 0.012 0.000 0.823 158 E CB 0.034 29.736 29.700 0.003 0.000 0.766 158 E HN 0.444 nan 8.360 nan 0.000 0.468 159 I N 1.160 121.725 120.570 -0.008 0.000 2.202 159 I HA -0.247 3.922 4.170 -0.001 0.000 0.242 159 I C 2.818 178.887 176.117 -0.080 0.000 1.091 159 I CA 1.595 62.864 61.300 -0.053 0.000 1.368 159 I CB -0.427 37.550 38.000 -0.038 0.000 1.058 159 I HN 0.229 nan 8.210 nan 0.000 0.410 160 T N -1.915 112.655 114.554 0.027 0.000 2.904 160 T HA -0.179 4.170 4.350 -0.001 0.000 0.267 160 T C 1.777 176.549 174.700 0.120 0.000 1.059 160 T CA 0.982 63.172 62.100 0.149 0.000 1.137 160 T CB -0.307 68.731 68.868 0.283 0.000 0.879 160 T HN 0.364 nan 8.240 nan 0.000 0.467 161 Q N 0.503 120.342 119.800 0.064 0.000 2.172 161 Q HA 0.044 4.383 4.340 -0.001 0.000 0.200 161 Q C 2.374 178.374 176.000 0.001 0.000 0.964 161 Q CA 1.023 56.859 55.803 0.054 0.000 0.855 161 Q CB -0.094 28.670 28.738 0.042 0.000 0.918 161 Q HN 0.594 nan 8.270 nan 0.000 0.444 162 K N 0.772 121.141 120.400 -0.053 0.000 2.062 162 K HA -0.127 4.192 4.320 -0.001 0.000 0.205 162 K C 2.077 178.577 176.600 -0.166 0.000 1.051 162 K CA 0.830 57.063 56.287 -0.090 0.000 0.941 162 K CB 0.100 32.541 32.500 -0.098 0.000 0.719 162 K HN -0.043 nan 8.250 nan 0.000 0.440 163 R N -0.993 119.321 120.500 -0.311 0.000 2.075 163 R HA -0.059 4.281 4.340 -0.001 0.000 0.226 163 R C 0.940 176.902 176.300 -0.564 0.000 1.114 163 R CA 1.303 57.032 56.100 -0.620 0.000 0.972 163 R CB 0.165 29.742 30.300 -1.205 0.000 0.869 163 R HN 0.333 nan 8.270 nan 0.000 0.437 164 W N 0.016 121.322 121.300 0.009 0.000 2.534 164 W HA 0.315 4.974 4.660 -0.001 0.000 0.339 164 W C -0.191 176.334 176.519 0.009 0.000 0.961 164 W CA -0.438 56.914 57.345 0.012 0.000 1.545 164 W CB 0.475 29.947 29.460 0.019 0.000 1.104 164 W HN 0.037 nan 8.180 nan 0.000 0.538 165 K N 1.127 121.627 120.400 0.167 0.000 3.071 165 K HA -0.239 4.080 4.320 -0.001 0.000 0.265 165 K C -0.294 176.381 176.600 0.124 0.000 1.060 165 K CA 1.064 57.417 56.287 0.110 0.000 0.767 165 K CB -1.398 31.152 32.500 0.083 0.000 1.241 165 K HN 0.297 nan 8.250 nan 0.000 0.486 166 E N -0.228 120.073 120.200 0.168 0.000 2.393 166 E HA 0.429 4.778 4.350 -0.001 0.000 0.273 166 E C -0.694 175.980 176.600 0.124 0.000 0.918 166 E CA -1.046 55.433 56.400 0.131 0.000 0.773 166 E CB 1.926 31.704 29.700 0.129 0.000 1.275 166 E HN 0.091 nan 8.360 nan 0.000 0.451 167 R N 1.576 122.122 120.500 0.078 0.000 2.668 167 R HA 0.445 4.784 4.340 -0.001 0.000 0.279 167 R C -2.212 174.103 176.300 0.025 0.000 0.976 167 R CA -1.821 54.319 56.100 0.066 0.000 0.978 167 R CB 0.966 31.303 30.300 0.062 0.000 1.133 167 R HN 0.338 nan 8.270 nan 0.000 0.484 168 P HA 0.067 nan 4.420 nan 0.000 0.274 168 P C -1.079 176.079 177.300 -0.237 0.000 1.246 168 P CA -0.145 62.869 63.100 -0.143 0.000 0.795 168 P CB 0.840 32.413 31.700 -0.211 0.000 1.006 169 E N -0.047 119.952 120.200 -0.335 0.000 2.256 169 E HA 0.459 4.808 4.350 -0.001 0.000 0.267 169 E C -1.121 175.216 176.600 -0.439 0.000 0.892 169 E CA -0.506 55.740 56.400 -0.257 0.000 0.775 169 E CB 1.435 31.070 29.700 -0.109 0.000 1.207 169 E HN 0.400 nan 8.360 nan 0.000 0.420 170 Y N 0.663 120.970 120.300 0.012 0.000 2.462 170 Y HA 0.476 5.025 4.550 -0.001 0.000 0.346 170 Y C -0.050 175.855 175.900 0.008 0.000 0.976 170 Y CA -0.998 57.108 58.100 0.010 0.000 1.044 170 Y CB 1.884 40.347 38.460 0.005 0.000 1.230 170 Y HN 0.449 nan 8.280 nan 0.000 0.455 171 R N 1.532 122.129 120.500 0.162 0.000 2.740 171 R HA 0.715 5.054 4.340 -0.001 0.000 0.273 171 R C -2.210 174.150 176.300 0.098 0.000 0.998 171 R CA -1.147 55.013 56.100 0.101 0.000 0.900 171 R CB 1.523 31.858 30.300 0.058 0.000 1.223 171 R HN 0.577 nan 8.270 nan 0.000 0.466 172 L N 2.887 124.161 121.223 0.085 0.000 2.331 172 L HA 0.218 4.557 4.340 -0.001 0.000 0.278 172 L C 0.191 177.109 176.870 0.080 0.000 1.106 172 L CA -0.185 54.714 54.840 0.098 0.000 0.824 172 L CB 0.835 42.961 42.059 0.111 0.000 1.142 172 L HN 0.825 nan 8.230 nan 0.000 0.443 173 I N 1.876 122.495 120.570 0.082 0.000 3.039 173 I HA 0.187 4.356 4.170 -0.001 0.000 0.270 173 I C 0.614 176.759 176.117 0.047 0.000 1.150 173 I CA 0.881 62.215 61.300 0.056 0.000 1.448 173 I CB -0.559 37.471 38.000 0.050 0.000 1.197 173 I HN 0.764 nan 8.210 nan 0.000 0.450 174 S N -0.267 115.466 115.700 0.055 0.000 2.567 174 S HA 0.702 5.172 4.470 -0.001 0.000 0.270 174 S C -1.047 173.552 174.600 -0.002 0.000 1.152 174 S CA -0.682 57.532 58.200 0.023 0.000 0.835 174 S CB 2.493 65.696 63.200 0.005 0.000 1.115 174 S HN -0.180 nan 8.310 nan 0.000 0.459 175 V N 1.842 121.714 119.914 -0.071 0.000 2.733 175 V HA 0.761 4.880 4.120 -0.001 0.000 0.306 175 V C -0.559 175.422 176.094 -0.189 0.000 1.084 175 V CA -0.490 61.673 62.300 -0.229 0.000 0.905 175 V CB 1.430 33.087 31.823 -0.277 0.000 1.010 175 V HN 1.142 nan 8.190 nan 0.000 0.424 176 E N 3.001 123.067 120.200 -0.224 0.000 2.456 176 E HA 0.858 5.207 4.350 -0.001 0.000 0.276 176 E C -0.031 176.482 176.600 -0.146 0.000 0.981 176 E CA -0.469 55.848 56.400 -0.137 0.000 0.814 176 E CB 2.403 32.050 29.700 -0.088 0.000 1.382 176 E HN 1.442 nan 8.360 nan 0.000 0.459 177 G N 0.321 109.067 108.800 -0.089 0.000 2.756 177 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.678 177 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.678 177 G C -2.683 172.176 174.900 -0.068 0.000 1.349 177 G CA -0.562 44.483 45.100 -0.091 0.000 0.847 177 G HN 0.566 nan 8.290 nan 0.000 0.548 178 P HA 0.231 nan 4.420 nan 0.000 0.268 178 P C 0.948 178.237 177.300 -0.017 0.000 1.208 178 P CA -0.042 62.988 63.100 -0.116 0.000 0.777 178 P CB 0.146 31.646 31.700 -0.333 0.000 0.875 179 H N 0.461 119.518 119.070 -0.023 0.000 2.456 179 H HA -0.145 4.410 4.556 -0.001 0.000 0.296 179 H C 1.476 176.837 175.328 0.054 0.000 1.079 179 H CA 0.817 56.879 56.048 0.023 0.000 1.322 179 H CB 0.019 29.830 29.762 0.081 0.000 1.388 179 H HN 0.604 nan 8.280 nan 0.000 0.538 180 H N -0.123 119.025 119.070 0.131 0.000 2.526 180 H HA 0.220 4.775 4.556 -0.001 0.000 0.274 180 H C 0.601 175.968 175.328 0.064 0.000 0.999 180 H CA 0.247 56.347 56.048 0.087 0.000 1.157 180 H CB 0.268 30.068 29.762 0.063 0.000 1.407 180 H HN 0.211 nan 8.280 nan 0.000 0.568 181 K N 1.231 121.466 120.400 -0.275 0.000 3.413 181 K HA 0.187 4.506 4.320 -0.001 0.000 0.180 181 K C -0.750 175.761 176.600 -0.148 0.000 1.038 181 K CA -0.304 55.861 56.287 -0.202 0.000 0.864 181 K CB 0.714 33.027 32.500 -0.311 0.000 0.739 181 K HN -0.003 nan 8.250 nan 0.000 0.477 182 K N 1.180 121.509 120.400 -0.118 0.000 2.258 182 K HA 0.118 4.437 4.320 -0.001 0.000 0.264 182 K C -0.408 176.039 176.600 -0.255 0.000 1.007 182 K CA 0.037 56.171 56.287 -0.255 0.000 0.941 182 K CB 0.927 33.159 32.500 -0.448 0.000 0.966 182 K HN 0.037 nan 8.250 nan 0.000 0.480 183 K N 2.840 123.021 120.400 -0.364 0.000 2.463 183 K HA 0.283 4.602 4.320 -0.001 0.000 0.255 183 K C -1.506 174.903 176.600 -0.319 0.000 0.942 183 K CA -0.509 55.663 56.287 -0.193 0.000 0.814 183 K CB 0.676 33.116 32.500 -0.099 0.000 1.122 183 K HN 0.283 nan 8.250 nan 0.000 0.425 184 F N 4.202 124.148 119.950 -0.006 0.000 2.458 184 F HA 0.518 5.044 4.527 -0.001 0.000 0.330 184 F C 0.244 176.045 175.800 0.002 0.000 1.082 184 F CA -0.824 57.174 58.000 -0.004 0.000 0.995 184 F CB 1.331 40.327 39.000 -0.007 0.000 1.170 184 F HN 0.219 nan 8.300 nan 0.000 0.478 185 I N 3.776 124.457 120.570 0.185 0.000 2.447 185 I HA 0.493 4.662 4.170 -0.001 0.000 0.287 185 I C -0.896 175.296 176.117 0.125 0.000 1.023 185 I CA -0.953 60.417 61.300 0.117 0.000 1.083 185 I CB 1.728 39.767 38.000 0.064 0.000 1.245 185 I HN 0.418 nan 8.210 nan 0.000 0.434 186 V N 2.320 122.302 119.914 0.113 0.000 3.046 186 V HA 0.647 4.766 4.120 -0.001 0.000 0.316 186 V C -0.722 175.438 176.094 0.111 0.000 1.104 186 V CA -0.629 61.740 62.300 0.115 0.000 1.006 186 V CB 2.119 34.010 31.823 0.115 0.000 1.058 186 V HN 0.821 nan 8.190 nan 0.000 0.440 187 E N 1.318 121.588 120.200 0.117 0.000 2.187 187 E HA 0.739 5.088 4.350 -0.001 0.000 0.268 187 E C -0.745 175.912 176.600 0.095 0.000 0.896 187 E CA -0.834 55.618 56.400 0.088 0.000 0.766 187 E CB 2.016 31.745 29.700 0.049 0.000 1.142 187 E HN 1.242 nan 8.360 nan 0.000 0.408 188 A N 4.349 127.201 122.820 0.054 0.000 2.324 188 A HA 0.632 4.951 4.320 -0.001 0.000 0.330 188 A C -0.943 176.569 177.584 -0.120 0.000 1.165 188 A CA -0.682 51.291 52.037 -0.106 0.000 0.813 188 A CB 0.833 19.828 19.000 -0.009 0.000 1.197 188 A HN 0.660 nan 8.150 nan 0.000 0.484 189 K N 0.564 120.838 120.400 -0.209 0.000 2.527 189 K HA 0.792 5.112 4.320 -0.001 0.000 0.260 189 K C -1.909 174.626 176.600 -0.109 0.000 0.937 189 K CA -0.655 55.566 56.287 -0.109 0.000 0.826 189 K CB 1.926 34.371 32.500 -0.092 0.000 1.359 189 K HN 0.562 nan 8.250 nan 0.000 0.434 190 I N 2.011 122.558 120.570 -0.037 0.000 2.649 190 I HA 0.331 4.500 4.170 -0.001 0.000 0.289 190 I C -0.666 175.386 176.117 -0.109 0.000 1.222 190 I CA 0.147 61.418 61.300 -0.048 0.000 1.046 190 I CB 1.603 39.645 38.000 0.070 0.000 1.272 190 I HN 0.843 nan 8.210 nan 0.000 0.425 191 K N 4.235 124.469 120.400 -0.276 0.000 1.779 191 K HA -0.275 4.045 4.320 -0.001 0.000 0.128 191 K C 0.479 176.903 176.600 -0.293 0.000 1.288 191 K CA 1.976 58.033 56.287 -0.383 0.000 0.398 191 K CB -0.927 31.196 32.500 -0.629 0.000 0.609 191 K HN 0.738 nan 8.250 nan 0.000 0.874 192 E N 0.330 120.268 120.200 -0.436 0.000 2.463 192 E HA 0.145 4.495 4.350 -0.001 0.000 0.193 192 E C -0.407 175.896 176.600 -0.494 0.000 1.041 192 E CA 0.222 56.351 56.400 -0.452 0.000 0.879 192 E CB -0.054 29.354 29.700 -0.487 0.000 0.997 192 E HN 0.284 nan 8.360 nan 0.000 0.478 193 Y N 0.794 121.037 120.300 -0.095 0.000 2.320 193 Y HA 0.489 5.039 4.550 -0.001 0.000 0.334 193 Y C 0.526 176.394 175.900 -0.053 0.000 1.055 193 Y CA -0.681 57.389 58.100 -0.049 0.000 1.143 193 Y CB 0.986 39.438 38.460 -0.013 0.000 1.193 193 Y HN -0.280 nan 8.280 nan 0.000 0.477 194 R N 1.267 121.819 120.500 0.087 0.000 2.673 194 R HA 0.699 5.039 4.340 -0.001 0.000 0.281 194 R C -0.973 175.355 176.300 0.046 0.000 0.991 194 R CA -0.871 55.252 56.100 0.037 0.000 0.896 194 R CB 2.427 32.726 30.300 -0.002 0.000 1.201 194 R HN 0.794 nan 8.270 nan 0.000 0.457 195 T N -0.759 113.817 114.554 0.036 0.000 2.864 195 T HA 0.622 4.972 4.350 -0.001 0.000 0.299 195 T C -0.527 174.197 174.700 0.041 0.000 1.166 195 T CA -0.889 61.233 62.100 0.037 0.000 1.007 195 T CB 1.390 70.279 68.868 0.035 0.000 1.219 195 T HN 0.260 nan 8.240 nan 0.000 0.506 196 L N 0.213 121.458 121.223 0.037 0.000 2.319 196 L HA 0.897 5.236 4.340 -0.001 0.000 0.267 196 L C 0.436 177.332 176.870 0.043 0.000 1.011 196 L CA -1.030 53.837 54.840 0.045 0.000 0.818 196 L CB 2.160 44.240 42.059 0.035 0.000 1.316 196 L HN 1.108 nan 8.230 nan 0.000 0.432 197 G N 0.477 109.310 108.800 0.055 0.000 2.718 197 G HA2 0.612 4.571 3.960 -0.001 0.000 0.295 197 G HA3 0.612 4.571 3.960 -0.001 0.000 0.295 197 G C -1.851 173.083 174.900 0.057 0.000 1.421 197 G CA -0.374 44.754 45.100 0.046 0.000 0.902 197 G HN 0.652 nan 8.290 nan 0.000 0.501 198 E N -0.257 119.973 120.200 0.050 0.000 2.336 198 E HA 0.852 5.201 4.350 -0.001 0.000 0.267 198 E C -0.114 176.530 176.600 0.074 0.000 0.906 198 E CA -1.160 55.282 56.400 0.070 0.000 0.781 198 E CB 2.733 32.465 29.700 0.052 0.000 1.261 198 E HN 1.167 nan 8.360 nan 0.000 0.436 199 G N 0.518 109.388 108.800 0.116 0.000 2.441 199 G HA2 0.182 4.142 3.960 -0.001 0.000 0.294 199 G HA3 0.182 4.142 3.960 -0.001 0.000 0.294 199 G C -0.586 174.432 174.900 0.198 0.000 1.393 199 G CA -0.415 44.752 45.100 0.113 0.000 0.796 199 G HN 0.562 nan 8.290 nan 0.000 0.494 200 K N -1.259 119.237 120.400 0.160 0.000 2.444 200 K HA 0.365 4.684 4.320 -0.001 0.000 0.193 200 K C 0.698 177.475 176.600 0.294 0.000 1.024 200 K CA 0.850 57.263 56.287 0.210 0.000 1.077 200 K CB 0.177 32.745 32.500 0.114 0.000 0.833 200 K HN 0.738 nan 8.250 nan 0.000 0.517 201 S N -0.684 115.093 115.700 0.127 0.000 2.607 201 S HA 0.325 4.794 4.470 -0.001 0.000 0.273 201 S C 0.090 174.392 174.600 -0.497 0.000 1.148 201 S CA -1.108 56.954 58.200 -0.229 0.000 0.833 201 S CB 1.938 65.058 63.200 -0.133 0.000 1.130 201 S HN 0.066 nan 8.310 nan 0.000 0.470 202 K N 0.922 120.812 120.400 -0.850 0.000 2.057 202 K HA -0.098 4.221 4.320 -0.001 0.000 0.207 202 K C 1.989 178.405 176.600 -0.307 0.000 1.049 202 K CA 1.526 57.461 56.287 -0.586 0.000 0.931 202 K CB -0.270 31.922 32.500 -0.513 0.000 0.714 202 K HN 0.669 nan 8.250 nan 0.000 0.440 203 K N 1.636 121.879 120.400 -0.262 0.000 2.057 203 K HA -0.239 4.080 4.320 -0.001 0.000 0.207 203 K C 2.137 178.653 176.600 -0.141 0.000 1.049 203 K CA 1.770 57.938 56.287 -0.198 0.000 0.931 203 K CB 0.026 32.437 32.500 -0.148 0.000 0.714 203 K HN 0.148 nan 8.250 nan 0.000 0.440 204 E N -0.163 119.977 120.200 -0.100 0.000 2.077 204 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 204 E C 1.760 178.346 176.600 -0.024 0.000 0.989 204 E CA 1.131 57.508 56.400 -0.038 0.000 0.800 204 E CB -0.167 29.529 29.700 -0.005 0.000 0.746 204 E HN 0.433 nan 8.360 nan 0.000 0.452 205 A N 0.970 123.771 122.820 -0.032 0.000 1.933 205 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 205 A C 1.902 179.480 177.584 -0.008 0.000 1.175 205 A CA 1.657 53.699 52.037 0.008 0.000 0.628 205 A CB -0.484 18.545 19.000 0.049 0.000 0.814 205 A HN 0.362 nan 8.150 nan 0.000 0.444 206 E N -0.573 119.571 120.200 -0.093 0.000 2.106 206 E HA -0.176 4.173 4.350 -0.001 0.000 0.192 206 E C 2.227 178.788 176.600 -0.065 0.000 0.984 206 E CA 1.002 57.300 56.400 -0.170 0.000 0.806 206 E CB -0.123 29.227 29.700 -0.582 0.000 0.750 206 E HN 0.542 nan 8.360 nan 0.000 0.458 207 Q N 0.538 120.310 119.800 -0.046 0.000 2.084 207 Q HA -0.112 4.228 4.340 -0.001 0.000 0.202 207 Q C 2.151 178.185 176.000 0.057 0.000 0.978 207 Q CA 1.175 57.010 55.803 0.053 0.000 0.844 207 Q CB -0.121 28.661 28.738 0.073 0.000 0.898 207 Q HN 0.285 nan 8.270 nan 0.000 0.426 208 R N -0.020 120.490 120.500 0.018 0.000 2.075 208 R HA -0.026 4.314 4.340 -0.001 0.000 0.232 208 R C 2.224 178.512 176.300 -0.020 0.000 1.126 208 R CA 1.059 57.144 56.100 -0.026 0.000 0.963 208 R CB -0.300 29.997 30.300 -0.006 0.000 0.858 208 R HN 0.172 nan 8.270 nan 0.000 0.435 209 A N 1.326 124.175 122.820 0.048 0.000 1.930 209 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 209 A C 2.361 180.004 177.584 0.100 0.000 1.175 209 A CA 1.583 53.672 52.037 0.086 0.000 0.627 209 A CB -0.471 18.627 19.000 0.163 0.000 0.815 209 A HN 0.378 nan 8.150 nan 0.000 0.443 210 A N -0.215 122.700 122.820 0.159 0.000 1.898 210 A HA -0.171 4.148 4.320 -0.001 0.000 0.216 210 A C 2.026 179.633 177.584 0.038 0.000 1.181 210 A CA 1.775 53.916 52.037 0.173 0.000 0.620 210 A CB -0.538 18.622 19.000 0.266 0.000 0.819 210 A HN 0.683 nan 8.150 nan 0.000 0.442 211 E N -0.304 119.818 120.200 -0.130 0.000 2.077 211 E HA -0.227 4.122 4.350 -0.001 0.000 0.193 211 E C 1.829 178.295 176.600 -0.223 0.000 0.989 211 E CA 1.327 57.461 56.400 -0.443 0.000 0.800 211 E CB -0.119 29.005 29.700 -0.960 0.000 0.746 211 E HN 0.565 nan 8.360 nan 0.000 0.452 212 E N 0.417 120.537 120.200 -0.135 0.000 2.110 212 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 212 E C 2.156 178.736 176.600 -0.033 0.000 0.988 212 E CA 0.583 56.940 56.400 -0.072 0.000 0.804 212 E CB -0.206 29.472 29.700 -0.038 0.000 0.745 212 E HN 0.275 nan 8.360 nan 0.000 0.458 213 L N 1.051 122.269 121.223 -0.008 0.000 2.093 213 L HA -0.076 4.263 4.340 -0.001 0.000 0.208 213 L C 2.143 179.007 176.870 -0.009 0.000 1.085 213 L CA 1.175 56.021 54.840 0.010 0.000 0.755 213 L CB -0.415 41.664 42.059 0.032 0.000 0.904 213 L HN 0.035 nan 8.230 nan 0.000 0.435 214 I N -0.622 119.946 120.570 -0.004 0.000 2.226 214 I HA -0.339 3.831 4.170 -0.001 0.000 0.245 214 I C 2.348 178.448 176.117 -0.028 0.000 1.100 214 I CA 1.376 62.675 61.300 -0.001 0.000 1.374 214 I CB -0.335 37.690 38.000 0.041 0.000 1.057 214 I HN 0.250 nan 8.210 nan 0.000 0.413 215 K N 0.278 120.656 120.400 -0.038 0.000 2.057 215 K HA -0.198 4.121 4.320 -0.001 0.000 0.207 215 K C 2.091 178.668 176.600 -0.039 0.000 1.049 215 K CA 1.212 57.476 56.287 -0.037 0.000 0.931 215 K CB -0.355 32.120 32.500 -0.043 0.000 0.714 215 K HN 0.128 nan 8.250 nan 0.000 0.440 216 L N 1.644 122.845 121.223 -0.037 0.000 2.042 216 L HA -0.156 4.184 4.340 -0.001 0.000 0.210 216 L C 1.879 178.679 176.870 -0.116 0.000 1.076 216 L CA 1.557 56.376 54.840 -0.034 0.000 0.749 216 L CB -0.335 41.731 42.059 0.011 0.000 0.893 216 L HN 0.139 nan 8.230 nan 0.000 0.432 217 L N -0.882 120.239 121.223 -0.171 0.000 2.056 217 L HA -0.191 4.148 4.340 -0.001 0.000 0.207 217 L C 2.503 179.283 176.870 -0.151 0.000 1.078 217 L CA 1.480 56.166 54.840 -0.258 0.000 0.749 217 L CB -0.642 41.304 42.059 -0.189 0.000 0.901 217 L HN 0.339 nan 8.230 nan 0.000 0.433 218 E N 0.177 120.323 120.200 -0.091 0.000 2.110 218 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 218 E C 1.713 178.286 176.600 -0.045 0.000 0.988 218 E CA 1.011 57.374 56.400 -0.061 0.000 0.804 218 E CB -0.043 29.633 29.700 -0.040 0.000 0.745 218 E HN 0.550 nan 8.360 nan 0.000 0.458 219 E N 0.553 120.730 120.200 -0.039 0.000 2.511 219 E HA 0.044 4.393 4.350 -0.001 0.000 0.196 219 E C 0.260 176.858 176.600 -0.004 0.000 1.066 219 E CA -0.086 56.304 56.400 -0.016 0.000 0.871 219 E CB 0.428 30.125 29.700 -0.006 0.000 0.863 219 E HN -0.013 nan 8.360 nan 0.000 0.520 220 S N 0.000 115.686 115.700 -0.024 0.000 2.498 220 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 220 S CA 0.000 58.208 58.200 0.014 0.000 1.107 220 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517