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 1e4a_1_P DATA FIRST_RESID 1 DATA SEQUENCE MERNKLARQI IDTCLEMTRL GLNQGTXGNV SVRYQDGMLI TPTGIPYEKL DATA SEQUENCE TESHIVFIDG NGKHEEGKLP SSEWRFHMAA YQSRPDANAV VHNHAVHCTA DATA SEQUENCE VSILNRSIPA IHYMIAAAGG NSIPCAPYAT FGTRELSEHV ALALKNRKAT DATA SEQUENCE LLQHHGLIAC EVNLEKALWL AHEVEVLAQL YLTTLAITDP VPVLSDEEIA DATA SEQUENCE VVLEKF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.639 32.600 0.066 0.000 1.302 2 E N 2.060 122.289 120.200 0.047 0.000 2.428 2 E HA 0.073 4.423 4.350 -0.000 0.000 0.257 2 E C 0.816 177.418 176.600 0.003 0.000 1.197 2 E CA 0.200 56.626 56.400 0.043 0.000 0.974 2 E CB 0.928 30.635 29.700 0.012 0.000 0.976 2 E HN 0.550 nan 8.360 nan 0.000 0.463 3 R N 1.668 122.143 120.500 -0.042 0.000 2.075 3 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 3 R C 1.491 177.696 176.300 -0.159 0.000 1.126 3 R CA 1.673 57.637 56.100 -0.225 0.000 0.963 3 R CB -0.123 30.037 30.300 -0.234 0.000 0.858 3 R HN 0.538 nan 8.270 nan 0.000 0.435 4 N N 0.762 119.412 118.700 -0.083 0.000 2.188 4 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 4 N C 1.313 176.798 175.510 -0.042 0.000 1.018 4 N CA 1.083 54.099 53.050 -0.058 0.000 0.858 4 N CB -0.042 38.423 38.487 -0.037 0.000 0.989 4 N HN 0.232 nan 8.380 nan 0.000 0.426 5 K N 1.415 121.796 120.400 -0.031 0.000 2.097 5 K HA -0.015 4.305 4.320 -0.000 0.000 0.206 5 K C 2.237 178.828 176.600 -0.016 0.000 1.049 5 K CA 0.489 56.768 56.287 -0.014 0.000 0.933 5 K CB -0.716 31.783 32.500 -0.001 0.000 0.717 5 K HN 0.259 nan 8.250 nan 0.000 0.442 6 L N 0.644 121.843 121.223 -0.040 0.000 2.056 6 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 6 L C 2.578 179.425 176.870 -0.038 0.000 1.078 6 L CA 1.064 55.879 54.840 -0.042 0.000 0.749 6 L CB -0.589 41.410 42.059 -0.100 0.000 0.901 6 L HN 0.121 nan 8.230 nan 0.000 0.433 7 A N 0.152 122.935 122.820 -0.061 0.000 1.933 7 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 7 A C 2.339 179.924 177.584 0.002 0.000 1.175 7 A CA 1.343 53.362 52.037 -0.031 0.000 0.628 7 A CB -0.425 18.550 19.000 -0.042 0.000 0.814 7 A HN 0.315 nan 8.150 nan 0.000 0.444 8 R N -0.712 119.789 120.500 0.001 0.000 2.081 8 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 8 R C 2.467 178.783 176.300 0.027 0.000 1.131 8 R CA 1.718 57.827 56.100 0.015 0.000 0.960 8 R CB -0.325 29.982 30.300 0.011 0.000 0.856 8 R HN 0.669 nan 8.270 nan 0.000 0.436 9 Q N 0.350 120.165 119.800 0.025 0.000 2.119 9 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 9 Q C 2.190 178.219 176.000 0.048 0.000 0.972 9 Q CA 1.156 56.981 55.803 0.036 0.000 0.847 9 Q CB -0.023 28.738 28.738 0.037 0.000 0.903 9 Q HN 0.377 nan 8.270 nan 0.000 0.433 10 I N 0.599 121.198 120.570 0.049 0.000 2.091 10 I HA -0.350 3.820 4.170 -0.000 0.000 0.239 10 I C 2.236 178.393 176.117 0.067 0.000 1.061 10 I CA 1.364 62.703 61.300 0.064 0.000 1.317 10 I CB -0.383 37.654 38.000 0.061 0.000 1.031 10 I HN 0.253 nan 8.210 nan 0.000 0.401 11 I N 0.753 121.362 120.570 0.064 0.000 2.151 11 I HA -0.360 3.810 4.170 -0.000 0.000 0.243 11 I C 2.069 178.232 176.117 0.077 0.000 1.080 11 I CA 1.642 62.989 61.300 0.077 0.000 1.339 11 I CB -0.583 37.460 38.000 0.072 0.000 1.039 11 I HN 0.273 nan 8.210 nan 0.000 0.409 12 D N 0.228 120.664 120.400 0.060 0.000 2.178 12 D HA -0.142 4.498 4.640 -0.000 0.000 0.201 12 D C 2.183 178.512 176.300 0.048 0.000 0.980 12 D CA 1.379 55.411 54.000 0.054 0.000 0.842 12 D CB -0.338 40.487 40.800 0.042 0.000 0.948 12 D HN 0.288 nan 8.370 nan 0.000 0.472 13 T N -0.307 114.277 114.554 0.051 0.000 2.821 13 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 13 T C 2.202 176.920 174.700 0.030 0.000 1.046 13 T CA 0.757 62.885 62.100 0.047 0.000 1.139 13 T CB -0.413 68.495 68.868 0.065 0.000 0.871 13 T HN 0.245 nan 8.240 nan 0.000 0.454 14 C N 1.028 120.352 119.300 0.040 0.000 2.413 14 C HA -0.018 4.442 4.460 -0.000 0.000 0.277 14 C C 2.595 177.553 174.990 -0.053 0.000 1.228 14 C CA 0.287 59.309 59.018 0.006 0.000 1.731 14 C CB -1.328 26.451 27.740 0.065 0.000 2.042 14 C HN 0.389 nan 8.230 nan 0.000 0.468 15 L N 0.869 122.111 121.223 0.031 0.000 2.012 15 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 15 L C 2.549 179.407 176.870 -0.019 0.000 1.073 15 L CA 1.852 56.719 54.840 0.045 0.000 0.748 15 L CB -1.286 40.842 42.059 0.114 0.000 0.891 15 L HN 0.269 nan 8.230 nan 0.000 0.431 16 E N -0.748 119.449 120.200 -0.005 0.000 2.085 16 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 16 E C 2.324 178.899 176.600 -0.042 0.000 0.994 16 E CA 1.426 57.816 56.400 -0.015 0.000 0.801 16 E CB -0.302 29.398 29.700 0.001 0.000 0.743 16 E HN 0.381 nan 8.360 nan 0.000 0.453 17 M N -0.632 118.936 119.600 -0.053 0.000 2.108 17 M HA -0.187 4.293 4.480 -0.000 0.000 0.261 17 M C 2.036 178.274 176.300 -0.102 0.000 1.066 17 M CA 1.836 57.098 55.300 -0.063 0.000 1.107 17 M CB -0.236 32.327 32.600 -0.063 0.000 1.356 17 M HN 0.049 nan 8.290 nan 0.000 0.406 18 T N -0.436 114.007 114.554 -0.184 0.000 2.788 18 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 18 T C 1.726 176.355 174.700 -0.118 0.000 1.044 18 T CA 1.507 63.464 62.100 -0.239 0.000 1.139 18 T CB -0.248 68.309 68.868 -0.519 0.000 0.867 18 T HN 0.429 nan 8.240 nan 0.000 0.454 19 R N 0.335 120.788 120.500 -0.077 0.000 2.148 19 R HA 0.133 4.473 4.340 -0.000 0.000 0.223 19 R C 1.943 178.226 176.300 -0.028 0.000 1.088 19 R CA 0.848 56.928 56.100 -0.034 0.000 0.985 19 R CB -0.198 30.090 30.300 -0.019 0.000 0.880 19 R HN 0.355 nan 8.270 nan 0.000 0.451 20 L N -0.272 120.932 121.223 -0.032 0.000 2.599 20 L HA 0.185 4.524 4.340 -0.000 0.000 0.230 20 L C 0.904 177.796 176.870 0.037 0.000 1.141 20 L CA 0.586 55.420 54.840 -0.010 0.000 0.877 20 L CB 0.289 42.336 42.059 -0.021 0.000 1.009 20 L HN 0.592 nan 8.230 nan 0.000 0.447 21 G N -0.067 108.737 108.800 0.006 0.000 2.149 21 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.235 21 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.235 21 G C 0.597 175.498 174.900 0.002 0.000 1.018 21 G CA 0.395 45.500 45.100 0.007 0.000 0.728 21 G HN 0.342 nan 8.290 nan 0.000 0.508 22 L N -1.267 119.948 121.223 -0.014 0.000 2.467 22 L HA 0.300 4.640 4.340 -0.000 0.000 0.213 22 L C 1.300 178.133 176.870 -0.062 0.000 1.053 22 L CA 0.314 55.141 54.840 -0.023 0.000 0.847 22 L CB -0.137 41.920 42.059 -0.003 0.000 1.075 22 L HN 0.227 nan 8.230 nan 0.000 0.479 23 N N 1.160 119.802 118.700 -0.097 0.000 2.495 23 N HA 0.168 4.908 4.740 -0.000 0.000 0.280 23 N C -0.420 175.006 175.510 -0.140 0.000 1.168 23 N CA -0.189 52.776 53.050 -0.141 0.000 0.978 23 N CB 0.839 39.213 38.487 -0.189 0.000 1.191 23 N HN 0.154 nan 8.380 nan 0.000 0.497 24 Q N 0.973 120.692 119.800 -0.135 0.000 2.303 24 Q HA 0.251 4.591 4.340 -0.000 0.000 0.303 24 Q C 0.230 176.189 176.000 -0.069 0.000 0.831 24 Q CA -0.361 55.389 55.803 -0.088 0.000 1.066 24 Q CB -0.369 28.332 28.738 -0.062 0.000 1.354 24 Q HN 0.789 nan 8.270 nan 0.000 0.394 25 G N 1.284 110.037 108.800 -0.080 0.000 2.283 25 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.280 25 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.280 25 G C 0.176 175.037 174.900 -0.064 0.000 1.029 25 G CA 1.105 46.202 45.100 -0.006 0.000 0.840 25 G HN 0.723 nan 8.290 nan 0.000 0.505 29 N N -1.852 116.972 118.700 0.206 0.000 2.446 29 N HA 0.591 5.331 4.740 -0.000 0.000 0.272 29 N C -1.498 174.197 175.510 0.307 0.000 1.127 29 N CA -0.732 52.451 53.050 0.222 0.000 0.896 29 N CB 2.400 41.028 38.487 0.236 0.000 1.658 29 N HN 0.567 nan 8.380 nan 0.000 0.483 30 V N 0.167 120.202 119.914 0.202 0.000 2.735 30 V HA 0.902 5.022 4.120 -0.000 0.000 0.310 30 V C -0.455 175.747 176.094 0.179 0.000 1.061 30 V CA -0.561 61.885 62.300 0.243 0.000 0.913 30 V CB 1.654 33.572 31.823 0.160 0.000 1.005 30 V HN 1.047 nan 8.190 nan 0.000 0.428 31 S N 2.538 118.412 115.700 0.290 0.000 2.651 31 S HA 0.942 5.412 4.470 -0.000 0.000 0.279 31 S C -0.913 173.900 174.600 0.355 0.000 1.148 31 S CA -0.624 57.750 58.200 0.290 0.000 0.837 31 S CB 2.054 65.494 63.200 0.401 0.000 1.138 31 S HN 1.520 nan 8.310 nan 0.000 0.478 32 V N -1.307 118.776 119.914 0.282 0.000 2.962 32 V HA 0.712 4.832 4.120 -0.000 0.000 0.313 32 V C -0.254 175.862 176.094 0.037 0.000 1.099 32 V CA -1.229 61.200 62.300 0.215 0.000 0.971 32 V CB 1.688 33.589 31.823 0.131 0.000 1.028 32 V HN 1.201 nan 8.190 nan 0.000 0.430 33 R N 2.011 122.409 120.500 -0.171 0.000 2.389 33 R HA 0.440 4.780 4.340 -0.000 0.000 0.295 33 R C -1.793 174.518 176.300 0.018 0.000 1.075 33 R CA -0.201 55.649 56.100 -0.416 0.000 1.005 33 R CB 0.615 30.634 30.300 -0.469 0.000 0.987 33 R HN 0.943 nan 8.270 nan 0.000 0.452 34 Y N 4.717 124.976 120.300 -0.069 0.000 2.442 34 Y HA 0.113 4.663 4.550 0.000 0.000 0.330 34 Y C -0.433 175.529 175.900 0.104 0.000 1.100 34 Y CA -0.428 57.697 58.100 0.041 0.000 1.034 34 Y CB 1.151 39.680 38.460 0.116 0.000 1.285 34 Y HN 0.946 nan 8.280 nan 0.000 0.440 35 Q N 2.027 121.512 119.800 -0.526 0.000 1.932 35 Q HA -0.302 4.038 4.340 -0.000 0.000 0.407 35 Q C 0.308 176.256 176.000 -0.086 0.000 0.787 35 Q CA 2.000 57.569 55.803 -0.390 0.000 0.852 35 Q CB -1.105 27.359 28.738 -0.457 0.000 3.472 35 Q HN 0.951 nan 8.270 nan 0.000 0.793 36 D N 1.269 121.695 120.400 0.043 0.000 2.340 36 D HA 0.248 4.888 4.640 -0.000 0.000 0.217 36 D C 0.965 177.325 176.300 0.099 0.000 1.081 36 D CA 1.104 55.147 54.000 0.072 0.000 0.842 36 D CB 0.436 41.281 40.800 0.076 0.000 0.934 36 D HN 0.459 nan 8.370 nan 0.000 0.511 37 G N 0.364 109.255 108.800 0.152 0.000 3.508 37 G HA2 0.545 4.505 3.960 -0.000 0.000 0.172 37 G HA3 0.545 4.505 3.960 -0.000 0.000 0.172 37 G C -0.624 174.300 174.900 0.040 0.000 1.231 37 G CA -0.056 45.060 45.100 0.027 0.000 1.218 37 G HN 0.298 nan 8.290 nan 0.000 0.709 38 M N -0.622 118.984 119.600 0.010 0.000 2.682 38 M HA 0.693 5.173 4.480 -0.000 0.000 0.272 38 M C -2.168 174.235 176.300 0.171 0.000 1.232 38 M CA -0.763 54.606 55.300 0.114 0.000 0.849 38 M CB 2.098 34.773 32.600 0.124 0.000 1.695 38 M HN 0.257 nan 8.290 nan 0.000 0.481 39 L N 2.649 123.991 121.223 0.198 0.000 2.272 39 L HA 0.705 5.045 4.340 -0.000 0.000 0.289 39 L C -0.842 176.080 176.870 0.086 0.000 1.032 39 L CA -0.552 54.366 54.840 0.131 0.000 0.810 39 L CB 1.692 43.758 42.059 0.012 0.000 1.205 39 L HN 0.685 nan 8.230 nan 0.000 0.422 40 I N 1.375 121.969 120.570 0.041 0.000 3.042 40 I HA 0.426 4.596 4.170 -0.000 0.000 0.310 40 I C 0.167 176.284 176.117 0.001 0.000 1.117 40 I CA -0.430 60.872 61.300 0.003 0.000 1.003 40 I CB 2.771 40.735 38.000 -0.060 0.000 1.228 40 I HN 0.625 nan 8.210 nan 0.000 0.443 41 T N 2.857 117.410 114.554 -0.001 0.000 2.918 41 T HA 0.395 4.745 4.350 -0.000 0.000 0.302 41 T C -2.520 172.178 174.700 -0.002 0.000 1.045 41 T CA -1.187 60.924 62.100 0.018 0.000 1.114 41 T CB 0.644 69.534 68.868 0.036 0.000 0.965 41 T HN 0.307 nan 8.240 nan 0.000 0.540 42 P HA 0.213 nan 4.420 nan 0.000 0.276 42 P C -0.012 177.280 177.300 -0.014 0.000 1.244 42 P CA -0.376 62.713 63.100 -0.018 0.000 0.801 42 P CB 0.641 32.336 31.700 -0.008 0.000 1.006 43 T N -0.456 114.087 114.554 -0.018 0.000 2.904 43 T HA 0.455 4.805 4.350 -0.000 0.000 0.290 43 T C 1.318 176.010 174.700 -0.013 0.000 1.018 43 T CA 1.118 63.219 62.100 0.002 0.000 1.075 43 T CB -0.609 68.272 68.868 0.022 0.000 0.986 43 T HN 0.752 nan 8.240 nan 0.000 0.523 44 G N 3.087 111.882 108.800 -0.009 0.000 2.304 44 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.252 44 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.252 44 G C 0.115 174.988 174.900 -0.045 0.000 1.014 44 G CA 0.304 45.392 45.100 -0.020 0.000 0.619 44 G HN 0.779 nan 8.290 nan 0.000 0.525 45 I N 3.942 124.469 120.570 -0.073 0.000 2.315 45 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 45 I C -1.450 174.619 176.117 -0.080 0.000 1.006 45 I CA -2.295 58.930 61.300 -0.124 0.000 1.265 45 I CB 1.300 39.143 38.000 -0.261 0.000 1.387 45 I HN -0.052 nan 8.210 nan 0.000 0.475 46 P HA -0.075 nan 4.420 nan 0.000 0.266 46 P C 0.378 177.622 177.300 -0.093 0.000 1.195 46 P CA -0.021 63.045 63.100 -0.057 0.000 0.768 46 P CB 0.263 31.893 31.700 -0.117 0.000 0.838 47 Y N 2.170 122.446 120.300 -0.041 0.000 2.193 47 Y HA -0.241 4.309 4.550 0.000 0.000 0.285 47 Y C 1.878 177.767 175.900 -0.019 0.000 1.166 47 Y CA 1.872 59.955 58.100 -0.027 0.000 1.181 47 Y CB -1.139 37.311 38.460 -0.015 0.000 0.976 47 Y HN 0.416 nan 8.280 nan 0.000 0.520 48 E N 0.998 120.713 120.200 -0.810 0.000 2.347 48 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 48 E C 0.880 177.339 176.600 -0.235 0.000 1.008 48 E CA 0.796 56.882 56.400 -0.523 0.000 0.852 48 E CB -0.232 29.065 29.700 -0.671 0.000 0.783 48 E HN 0.456 nan 8.360 nan 0.000 0.505 49 K N 0.841 121.121 120.400 -0.200 0.000 2.374 49 K HA 0.278 4.597 4.320 -0.000 0.000 0.196 49 K C 0.716 177.280 176.600 -0.060 0.000 1.023 49 K CA -0.188 56.032 56.287 -0.111 0.000 1.103 49 K CB 0.314 32.739 32.500 -0.126 0.000 0.848 49 K HN 0.204 nan 8.250 nan 0.000 0.528 50 L N 2.553 123.751 121.223 -0.041 0.000 2.410 50 L HA 0.062 4.402 4.340 -0.000 0.000 0.273 50 L C 0.638 177.630 176.870 0.203 0.000 1.152 50 L CA 0.227 55.107 54.840 0.066 0.000 0.855 50 L CB 0.575 42.668 42.059 0.057 0.000 1.129 50 L HN 0.145 nan 8.230 nan 0.000 0.463 51 T N -1.569 113.242 114.554 0.428 0.000 2.916 51 T HA 0.299 4.649 4.350 -0.000 0.000 0.292 51 T C 0.698 175.440 174.700 0.069 0.000 1.055 51 T CA -0.883 61.307 62.100 0.150 0.000 1.009 51 T CB 1.886 70.762 68.868 0.012 0.000 1.118 51 T HN 0.458 nan 8.240 nan 0.000 0.497 52 E N 1.068 121.271 120.200 0.006 0.000 2.169 52 E HA -0.118 4.232 4.350 -0.000 0.000 0.202 52 E C 2.056 178.630 176.600 -0.044 0.000 1.016 52 E CA 1.928 58.320 56.400 -0.014 0.000 0.817 52 E CB -0.527 29.156 29.700 -0.029 0.000 0.736 52 E HN 0.643 nan 8.360 nan 0.000 0.462 53 S N -0.759 114.870 115.700 -0.119 0.000 2.555 53 S HA -0.044 4.426 4.470 -0.000 0.000 0.230 53 S C 1.158 175.648 174.600 -0.184 0.000 0.978 53 S CA 0.455 58.557 58.200 -0.164 0.000 0.934 53 S CB -0.230 62.846 63.200 -0.207 0.000 0.766 53 S HN 0.426 nan 8.310 nan 0.000 0.533 54 H N 0.287 119.356 119.070 -0.002 0.000 2.465 54 H HA 0.188 4.744 4.556 -0.000 0.000 0.289 54 H C 0.383 175.711 175.328 -0.000 0.000 1.022 54 H CA -0.094 55.953 56.048 -0.001 0.000 1.340 54 H CB 0.205 29.967 29.762 -0.000 0.000 1.437 54 H HN 0.229 nan 8.280 nan 0.000 0.539 55 I N 2.325 122.963 120.570 0.114 0.000 2.845 55 I HA -0.103 4.067 4.170 -0.000 0.000 0.296 55 I C 0.272 176.422 176.117 0.056 0.000 1.216 55 I CA 0.431 61.770 61.300 0.065 0.000 1.438 55 I CB 0.038 38.057 38.000 0.032 0.000 1.342 55 I HN -0.083 nan 8.210 nan 0.000 0.577 56 V N 7.318 127.259 119.914 0.045 0.000 2.483 56 V HA 0.313 4.433 4.120 -0.000 0.000 0.295 56 V C -0.242 175.903 176.094 0.086 0.000 1.035 56 V CA -0.742 61.586 62.300 0.047 0.000 0.896 56 V CB 1.713 33.517 31.823 -0.031 0.000 0.986 56 V HN 0.485 nan 8.190 nan 0.000 0.447 57 F N 5.982 125.931 119.950 -0.003 0.000 2.410 57 F HA 0.696 5.223 4.527 -0.000 0.000 0.349 57 F C -0.315 175.490 175.800 0.010 0.000 1.117 57 F CA -0.780 57.237 58.000 0.027 0.000 1.104 57 F CB 0.775 39.814 39.000 0.064 0.000 1.122 57 F HN 0.321 nan 8.300 nan 0.000 0.483 58 I N 6.297 126.292 120.570 -0.960 0.000 2.418 58 I HA 0.203 4.373 4.170 -0.000 0.000 0.287 58 I C -0.717 174.784 176.117 -1.026 0.000 1.008 58 I CA -0.987 59.860 61.300 -0.756 0.000 1.104 58 I CB 1.500 39.205 38.000 -0.492 0.000 1.264 58 I HN 0.588 nan 8.210 nan 0.000 0.438 59 D N 4.546 124.513 120.400 -0.722 0.000 2.414 59 D HA 0.096 4.736 4.640 -0.000 0.000 0.251 59 D C 1.417 177.630 176.300 -0.145 0.000 1.252 59 D CA -0.394 53.388 54.000 -0.364 0.000 0.999 59 D CB 0.649 41.427 40.800 -0.037 0.000 1.093 59 D HN 0.564 nan 8.370 nan 0.000 0.515 60 G N -0.958 107.834 108.800 -0.013 0.000 2.509 60 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 60 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 60 G C 1.030 175.958 174.900 0.045 0.000 1.124 60 G CA 0.108 45.229 45.100 0.034 0.000 0.776 60 G HN 0.468 nan 8.290 nan 0.000 0.547 61 N N 0.425 119.138 118.700 0.022 0.000 2.412 61 N HA 0.085 4.825 4.740 -0.000 0.000 0.184 61 N C 1.686 177.226 175.510 0.050 0.000 1.101 61 N CA 0.888 53.958 53.050 0.035 0.000 0.881 61 N CB 0.439 38.935 38.487 0.015 0.000 0.969 61 N HN 0.388 nan 8.380 nan 0.000 0.459 62 G N 0.856 109.668 108.800 0.019 0.000 2.141 62 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.231 62 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.231 62 G C 0.071 174.846 174.900 -0.209 0.000 0.984 62 G CA -0.189 44.907 45.100 -0.006 0.000 0.660 62 G HN 0.303 nan 8.290 nan 0.000 0.525 63 K N 1.141 121.429 120.400 -0.186 0.000 2.276 63 K HA 0.436 4.756 4.320 -0.000 0.000 0.285 63 K C 0.560 176.996 176.600 -0.274 0.000 1.062 63 K CA -0.403 55.749 56.287 -0.226 0.000 0.918 63 K CB 0.218 32.630 32.500 -0.147 0.000 1.055 63 K HN 0.661 nan 8.250 nan 0.000 0.477 64 H N 0.773 119.671 119.070 -0.286 0.000 2.496 64 H HA 0.275 4.831 4.556 -0.000 0.000 0.342 64 H C -0.569 174.690 175.328 -0.115 0.000 1.170 64 H CA -0.825 55.060 56.048 -0.271 0.000 1.274 64 H CB 0.588 30.130 29.762 -0.367 0.000 1.538 64 H HN 0.444 nan 8.280 nan 0.000 0.542 65 E N 0.764 121.027 120.200 0.105 0.000 2.508 65 E HA -0.131 4.219 4.350 -0.000 0.000 0.266 65 E C -0.018 176.639 176.600 0.095 0.000 1.010 65 E CA 0.273 56.741 56.400 0.114 0.000 0.955 65 E CB 0.535 30.325 29.700 0.150 0.000 0.946 65 E HN 0.626 nan 8.360 nan 0.000 0.454 66 E N 0.952 121.172 120.200 0.035 0.000 2.465 66 E HA -0.036 4.314 4.350 -0.000 0.000 0.260 66 E C 0.552 177.189 176.600 0.061 0.000 0.980 66 E CA 0.745 57.158 56.400 0.022 0.000 0.927 66 E CB 0.256 29.960 29.700 0.007 0.000 0.934 66 E HN 0.755 nan 8.360 nan 0.000 0.459 67 G N 4.165 113.008 108.800 0.072 0.000 2.198 67 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.260 67 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.260 67 G C -0.105 174.839 174.900 0.073 0.000 1.025 67 G CA 0.733 45.873 45.100 0.067 0.000 0.769 67 G HN 0.486 nan 8.290 nan 0.000 0.507 68 K N -0.499 119.959 120.400 0.098 0.000 2.427 68 K HA 0.591 4.911 4.320 -0.000 0.000 0.252 68 K C -0.602 175.968 176.600 -0.050 0.000 0.931 68 K CA -1.050 55.266 56.287 0.049 0.000 0.793 68 K CB 1.655 34.192 32.500 0.062 0.000 1.211 68 K HN -0.020 nan 8.250 nan 0.000 0.426 69 L N 4.904 126.067 121.223 -0.101 0.000 2.280 69 L HA 0.420 4.760 4.340 -0.000 0.000 0.287 69 L C -2.036 174.695 176.870 -0.232 0.000 1.023 69 L CA -2.144 52.559 54.840 -0.230 0.000 0.819 69 L CB 0.774 42.770 42.059 -0.106 0.000 1.212 69 L HN 0.450 nan 8.230 nan 0.000 0.420 70 P HA 0.059 nan 4.420 nan 0.000 0.274 70 P C 0.095 177.347 177.300 -0.080 0.000 1.256 70 P CA -0.363 62.591 63.100 -0.244 0.000 0.795 70 P CB 0.835 32.275 31.700 -0.434 0.000 1.038 71 S N 0.254 115.955 115.700 0.001 0.000 2.550 71 S HA -0.039 4.431 4.470 -0.000 0.000 0.285 71 S C 1.578 176.280 174.600 0.170 0.000 1.326 71 S CA 0.376 58.618 58.200 0.070 0.000 1.037 71 S CB -0.390 62.842 63.200 0.053 0.000 0.838 71 S HN 0.510 nan 8.310 nan 0.000 0.519 72 S N 2.088 117.883 115.700 0.158 0.000 2.481 72 S HA 0.019 4.489 4.470 -0.000 0.000 0.231 72 S C 0.784 175.460 174.600 0.126 0.000 0.996 72 S CA 0.668 58.993 58.200 0.209 0.000 0.942 72 S CB -0.360 63.007 63.200 0.278 0.000 0.768 72 S HN 0.847 nan 8.310 nan 0.000 0.520 73 E N 1.069 121.290 120.200 0.036 0.000 2.437 73 E HA 0.069 4.419 4.350 -0.000 0.000 0.195 73 E C 1.159 177.533 176.600 -0.376 0.000 1.029 73 E CA -0.269 55.948 56.400 -0.306 0.000 0.948 73 E CB -0.157 29.378 29.700 -0.275 0.000 1.082 73 E HN 0.856 nan 8.360 nan 0.000 0.456 74 W N 1.494 122.690 121.300 -0.173 0.000 2.342 74 W HA -0.145 4.515 4.660 -0.000 0.000 0.297 74 W C 1.231 177.722 176.519 -0.047 0.000 1.213 74 W CA 0.419 57.700 57.345 -0.107 0.000 1.251 74 W CB -0.721 28.677 29.460 -0.104 0.000 1.136 74 W HN -0.009 nan 8.180 nan 0.000 0.526 75 R N 0.856 120.637 120.500 -1.199 0.000 2.127 75 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 75 R C 2.195 178.306 176.300 -0.315 0.000 1.134 75 R CA 2.377 57.892 56.100 -0.973 0.000 0.975 75 R CB -0.948 28.712 30.300 -1.067 0.000 0.865 75 R HN 0.395 nan 8.270 nan 0.000 0.447 76 F N -1.378 118.447 119.950 -0.208 0.000 2.780 76 F HA 0.094 4.621 4.527 -0.000 0.000 0.299 76 F C 1.556 177.259 175.800 -0.161 0.000 1.146 76 F CA 0.194 58.083 58.000 -0.184 0.000 1.428 76 F CB -0.903 37.959 39.000 -0.230 0.000 1.115 76 F HN -0.021 nan 8.300 nan 0.000 0.583 77 H N -0.076 119.113 119.070 0.198 0.000 2.333 77 H HA -0.064 4.492 4.556 -0.000 0.000 0.302 77 H C 2.096 177.445 175.328 0.035 0.000 1.075 77 H CA 1.881 57.989 56.048 0.100 0.000 1.348 77 H CB -0.162 29.717 29.762 0.196 0.000 1.393 77 H HN 0.372 nan 8.280 nan 0.000 0.509 78 M N 0.751 120.545 119.600 0.324 0.000 2.159 78 M HA -0.120 4.359 4.480 -0.000 0.000 0.263 78 M C 2.540 178.942 176.300 0.171 0.000 1.063 78 M CA 1.492 56.984 55.300 0.321 0.000 1.110 78 M CB -0.016 32.785 32.600 0.334 0.000 1.374 78 M HN 0.240 nan 8.290 nan 0.000 0.411 79 A N 0.081 122.947 122.820 0.077 0.000 1.902 79 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 79 A C 2.303 179.882 177.584 -0.008 0.000 1.181 79 A CA 1.937 53.990 52.037 0.028 0.000 0.623 79 A CB -1.284 17.717 19.000 0.001 0.000 0.818 79 A HN 0.633 nan 8.150 nan 0.000 0.443 80 A N -1.114 121.650 122.820 -0.092 0.000 1.883 80 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 80 A C 2.077 179.594 177.584 -0.111 0.000 1.186 80 A CA 1.734 53.663 52.037 -0.181 0.000 0.624 80 A CB -0.912 17.871 19.000 -0.362 0.000 0.822 80 A HN 0.579 nan 8.150 nan 0.000 0.444 81 Y N 0.330 120.677 120.300 0.080 0.000 2.224 81 Y HA -0.192 4.358 4.550 -0.000 0.000 0.289 81 Y C 2.653 178.592 175.900 0.065 0.000 1.146 81 Y CA 1.613 59.764 58.100 0.083 0.000 1.182 81 Y CB -0.547 37.979 38.460 0.111 0.000 0.983 81 Y HN 0.474 nan 8.280 nan 0.000 0.524 82 Q N -1.361 118.553 119.800 0.189 0.000 2.331 82 Q HA -0.073 4.267 4.340 -0.000 0.000 0.203 82 Q C 2.362 178.409 176.000 0.077 0.000 0.944 82 Q CA 1.167 57.043 55.803 0.123 0.000 0.892 82 Q CB -0.093 28.704 28.738 0.099 0.000 0.983 82 Q HN 0.380 nan 8.270 nan 0.000 0.482 83 S N 0.426 116.158 115.700 0.054 0.000 2.458 83 S HA 0.052 4.522 4.470 -0.000 0.000 0.223 83 S C 0.660 175.282 174.600 0.035 0.000 1.019 83 S CA -0.085 58.132 58.200 0.029 0.000 0.937 83 S CB 0.328 63.529 63.200 0.002 0.000 0.788 83 S HN 0.139 nan 8.310 nan 0.000 0.511 84 R N 1.077 121.608 120.500 0.052 0.000 2.415 84 R HA 0.318 4.658 4.340 -0.000 0.000 0.292 84 R C -2.524 173.837 176.300 0.102 0.000 1.295 84 R CA -1.836 54.299 56.100 0.059 0.000 1.137 84 R CB 1.474 31.798 30.300 0.040 0.000 1.135 84 R HN 0.199 nan 8.270 nan 0.000 0.560 85 P HA -0.218 nan 4.420 nan 0.000 0.217 85 P C 0.671 178.031 177.300 0.100 0.000 1.148 85 P CA 1.293 64.450 63.100 0.096 0.000 0.828 85 P CB 0.239 31.979 31.700 0.067 0.000 0.783 86 D N -0.477 119.976 120.400 0.088 0.000 2.317 86 D HA -0.020 4.620 4.640 -0.000 0.000 0.211 86 D C 0.724 177.092 176.300 0.112 0.000 0.966 86 D CA 0.222 54.273 54.000 0.085 0.000 0.876 86 D CB -0.828 40.012 40.800 0.067 0.000 0.927 86 D HN 0.058 nan 8.370 nan 0.000 0.519 87 A N 0.737 123.645 122.820 0.147 0.000 2.454 87 A HA 0.195 4.515 4.320 -0.000 0.000 0.260 87 A C 0.692 178.457 177.584 0.300 0.000 1.106 87 A CA -0.424 51.728 52.037 0.193 0.000 0.780 87 A CB 0.200 19.297 19.000 0.161 0.000 1.044 87 A HN 0.092 nan 8.150 nan 0.000 0.498 88 N N 0.510 119.366 118.700 0.261 0.000 2.171 88 N HA 0.316 5.056 4.740 -0.000 0.000 0.212 88 N C -0.182 175.521 175.510 0.321 0.000 1.184 88 N CA 0.881 54.076 53.050 0.242 0.000 0.888 88 N CB 0.970 39.536 38.487 0.132 0.000 1.038 88 N HN 0.795 nan 8.380 nan 0.000 0.517 89 A N 0.227 123.264 122.820 0.363 0.000 2.547 89 A HA 0.679 4.999 4.320 -0.000 0.000 0.297 89 A C -1.272 176.462 177.584 0.250 0.000 1.056 89 A CA -0.442 51.795 52.037 0.333 0.000 0.688 89 A CB 1.600 20.727 19.000 0.211 0.000 1.282 89 A HN -0.136 nan 8.150 nan 0.000 0.400 90 V N 1.548 121.613 119.914 0.252 0.000 2.638 90 V HA 0.592 4.712 4.120 -0.000 0.000 0.306 90 V C -0.725 175.479 176.094 0.182 0.000 1.052 90 V CA -0.575 61.785 62.300 0.101 0.000 0.885 90 V CB 1.773 33.538 31.823 -0.097 0.000 0.999 90 V HN 0.747 nan 8.190 nan 0.000 0.424 91 V N 4.060 124.037 119.914 0.105 0.000 2.444 91 V HA 0.489 4.609 4.120 -0.000 0.000 0.294 91 V C -0.872 175.305 176.094 0.139 0.000 1.022 91 V CA -0.541 61.847 62.300 0.147 0.000 0.850 91 V CB 1.695 33.577 31.823 0.098 0.000 0.992 91 V HN 0.983 nan 8.190 nan 0.000 0.426 92 H N 5.051 124.187 119.070 0.110 0.000 2.538 92 H HA 0.775 5.331 4.556 -0.000 0.000 0.353 92 H C -0.436 174.966 175.328 0.124 0.000 1.109 92 H CA -0.602 55.501 56.048 0.091 0.000 1.192 92 H CB 1.543 31.442 29.762 0.228 0.000 1.555 92 H HN 0.822 nan 8.280 nan 0.000 0.518 93 N N 1.101 119.544 118.700 -0.428 0.000 3.039 93 N HA 0.184 4.924 4.740 -0.000 0.000 0.257 93 N C -1.418 173.974 175.510 -0.197 0.000 1.497 93 N CA -0.856 51.985 53.050 -0.348 0.000 0.861 93 N CB 1.035 39.437 38.487 -0.142 0.000 1.479 93 N HN 0.708 nan 8.380 nan 0.000 0.547 94 H N -0.901 118.048 119.070 -0.202 0.000 2.474 94 H HA 0.565 5.121 4.556 -0.000 0.000 0.250 94 H C -0.370 174.912 175.328 -0.076 0.000 1.307 94 H CA -0.925 55.069 56.048 -0.090 0.000 1.058 94 H CB 0.458 30.201 29.762 -0.032 0.000 1.693 94 H HN 0.707 nan 8.280 nan 0.000 0.552 95 A N 1.083 123.916 122.820 0.021 0.000 2.546 95 A HA -0.009 4.311 4.320 -0.000 0.000 0.243 95 A C 1.669 179.232 177.584 -0.035 0.000 1.063 95 A CA 0.121 52.151 52.037 -0.013 0.000 0.757 95 A CB 0.341 19.332 19.000 -0.015 0.000 0.991 95 A HN 0.485 nan 8.150 nan 0.000 0.503 96 V N 3.256 123.107 119.914 -0.105 0.000 2.255 96 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 96 V C 2.066 178.013 176.094 -0.244 0.000 1.051 96 V CA 3.077 65.253 62.300 -0.208 0.000 1.018 96 V CB -1.084 30.548 31.823 -0.318 0.000 0.641 96 V HN 1.074 nan 8.190 nan 0.000 0.445 97 H N -1.317 117.731 119.070 -0.036 0.000 2.357 97 H HA -0.143 4.413 4.556 0.000 0.000 0.301 97 H C 2.452 177.760 175.328 -0.034 0.000 1.082 97 H CA 2.102 58.126 56.048 -0.040 0.000 1.342 97 H CB -0.643 29.087 29.762 -0.054 0.000 1.389 97 H HN 0.499 nan 8.280 nan 0.000 0.511 98 C N 0.146 119.484 119.300 0.062 0.000 2.413 98 C HA -0.167 4.293 4.460 -0.000 0.000 0.276 98 C C 2.824 177.816 174.990 0.003 0.000 1.236 98 C CA 1.696 60.726 59.018 0.020 0.000 1.735 98 C CB -0.789 26.947 27.740 -0.007 0.000 2.031 98 C HN 0.648 nan 8.230 nan 0.000 0.474 99 T N 1.098 115.647 114.554 -0.009 0.000 2.708 99 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 99 T C 2.118 176.797 174.700 -0.035 0.000 1.037 99 T CA 1.676 63.766 62.100 -0.017 0.000 1.146 99 T CB -0.477 68.382 68.868 -0.015 0.000 0.865 99 T HN 0.643 nan 8.240 nan 0.000 0.435 100 A N 1.037 123.833 122.820 -0.041 0.000 1.908 100 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 100 A C 2.570 180.130 177.584 -0.040 0.000 1.181 100 A CA 1.521 53.531 52.037 -0.046 0.000 0.627 100 A CB -1.039 17.933 19.000 -0.045 0.000 0.818 100 A HN 0.374 nan 8.150 nan 0.000 0.445 101 V N 0.869 120.780 119.914 -0.005 0.000 2.515 101 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 101 V C 2.893 178.974 176.094 -0.022 0.000 1.058 101 V CA 2.200 64.508 62.300 0.013 0.000 1.064 101 V CB -0.849 31.027 31.823 0.088 0.000 0.675 101 V HN 0.824 nan 8.190 nan 0.000 0.461 102 S N -0.204 115.471 115.700 -0.042 0.000 2.453 102 S HA -0.034 4.436 4.470 -0.000 0.000 0.231 102 S C 1.850 176.339 174.600 -0.186 0.000 1.005 102 S CA 1.064 59.220 58.200 -0.074 0.000 0.949 102 S CB -0.546 62.632 63.200 -0.037 0.000 0.774 102 S HN 0.560 nan 8.310 nan 0.000 0.510 103 I N 1.092 121.533 120.570 -0.215 0.000 2.439 103 I HA -0.007 4.163 4.170 -0.000 0.000 0.251 103 I C 1.782 177.734 176.117 -0.274 0.000 1.139 103 I CA 0.876 61.951 61.300 -0.375 0.000 1.438 103 I CB -0.216 37.663 38.000 -0.202 0.000 1.085 103 I HN 0.289 nan 8.210 nan 0.000 0.427 104 L N 0.224 121.359 121.223 -0.147 0.000 2.554 104 L HA 0.048 4.388 4.340 -0.000 0.000 0.226 104 L C 0.621 177.444 176.870 -0.079 0.000 1.137 104 L CA 0.084 54.867 54.840 -0.095 0.000 0.863 104 L CB -0.662 41.356 42.059 -0.067 0.000 0.985 104 L HN 0.343 nan 8.230 nan 0.000 0.451 105 N N 1.541 120.180 118.700 -0.102 0.000 2.738 105 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 105 N C -0.283 175.214 175.510 -0.022 0.000 1.047 105 N CA 0.590 53.599 53.050 -0.067 0.000 0.707 105 N CB -0.511 37.942 38.487 -0.056 0.000 0.937 105 N HN 0.348 nan 8.380 nan 0.000 0.545 106 R N -0.066 120.436 120.500 0.004 0.000 2.664 106 R HA 0.487 4.827 4.340 -0.000 0.000 0.286 106 R C -0.217 176.108 176.300 0.042 0.000 0.967 106 R CA -0.708 55.422 56.100 0.050 0.000 0.933 106 R CB 1.518 31.901 30.300 0.138 0.000 1.146 106 R HN 0.103 nan 8.270 nan 0.000 0.468 107 S N 1.595 117.304 115.700 0.015 0.000 2.601 107 S HA 0.344 4.814 4.470 -0.000 0.000 0.271 107 S C 0.302 174.844 174.600 -0.097 0.000 1.305 107 S CA -0.507 57.672 58.200 -0.035 0.000 1.022 107 S CB 0.517 63.687 63.200 -0.049 0.000 0.940 107 S HN 0.322 nan 8.310 nan 0.000 0.525 108 I N 5.491 125.968 120.570 -0.156 0.000 2.337 108 I HA 0.264 4.434 4.170 -0.000 0.000 0.291 108 I C -1.789 174.132 176.117 -0.327 0.000 1.046 108 I CA -1.874 59.216 61.300 -0.351 0.000 1.324 108 I CB 0.925 38.785 38.000 -0.234 0.000 1.409 108 I HN 0.409 nan 8.210 nan 0.000 0.494 109 P HA 0.174 nan 4.420 nan 0.000 0.293 109 P C -0.527 176.653 177.300 -0.201 0.000 1.304 109 P CA -0.670 62.278 63.100 -0.254 0.000 0.767 109 P CB 0.849 32.414 31.700 -0.224 0.000 1.247 110 A N 0.906 123.659 122.820 -0.111 0.000 3.048 110 A HA 0.166 4.486 4.320 -0.000 0.000 0.264 110 A C 1.386 178.947 177.584 -0.038 0.000 1.796 110 A CA -0.354 51.648 52.037 -0.059 0.000 1.445 110 A CB -1.964 17.016 19.000 -0.033 0.000 1.074 110 A HN 0.537 nan 8.150 nan 0.000 0.621 111 I N -2.753 117.789 120.570 -0.046 0.000 3.578 111 I HA 0.203 4.373 4.170 -0.000 0.000 0.295 111 I C 0.596 176.759 176.117 0.076 0.000 1.280 111 I CA 0.392 61.697 61.300 0.008 0.000 1.347 111 I CB -0.059 37.946 38.000 0.009 0.000 1.051 111 I HN 0.519 nan 8.210 nan 0.000 0.460 112 H N 0.443 119.490 119.070 -0.037 0.000 3.038 112 H HA 0.124 4.680 4.556 0.000 0.000 0.362 112 H C -0.373 174.938 175.328 -0.028 0.000 1.167 112 H CA -0.616 55.409 56.048 -0.038 0.000 1.197 112 H CB 1.690 31.383 29.762 -0.114 0.000 1.840 112 H HN 0.148 nan 8.280 nan 0.000 0.540 113 Y N 2.260 122.384 120.300 -0.292 0.000 2.497 113 Y HA -0.028 4.522 4.550 0.000 0.000 0.292 113 Y C 1.562 177.576 175.900 0.190 0.000 1.137 113 Y CA 0.664 58.724 58.100 -0.067 0.000 1.285 113 Y CB -0.124 38.258 38.460 -0.130 0.000 0.991 113 Y HN 0.344 nan 8.280 nan 0.000 0.556 114 M N 0.486 120.015 119.600 -0.119 0.000 2.630 114 M HA -0.050 4.430 4.480 -0.000 0.000 0.254 114 M C 1.949 178.313 176.300 0.108 0.000 1.092 114 M CA 0.669 55.993 55.300 0.040 0.000 1.087 114 M CB -0.883 31.664 32.600 -0.090 0.000 1.453 114 M HN 0.579 nan 8.290 nan 0.000 0.509 115 I N 0.965 121.583 120.570 0.081 0.000 2.502 115 I HA -0.257 3.913 4.170 -0.000 0.000 0.258 115 I C 2.185 178.365 176.117 0.106 0.000 1.172 115 I CA 1.253 62.580 61.300 0.045 0.000 1.430 115 I CB -0.007 38.000 38.000 0.012 0.000 1.086 115 I HN 0.233 nan 8.210 nan 0.000 0.440 116 A N 0.224 123.167 122.820 0.205 0.000 2.121 116 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 116 A C 2.425 180.238 177.584 0.381 0.000 1.154 116 A CA 1.186 53.381 52.037 0.264 0.000 0.679 116 A CB -0.874 18.246 19.000 0.199 0.000 0.795 116 A HN 0.531 nan 8.150 nan 0.000 0.458 117 A N -0.206 122.833 122.820 0.366 0.000 2.019 117 A HA 0.182 4.502 4.320 -0.000 0.000 0.219 117 A C 2.165 179.859 177.584 0.184 0.000 1.164 117 A CA 1.670 53.870 52.037 0.272 0.000 0.644 117 A CB -0.567 18.587 19.000 0.256 0.000 0.805 117 A HN 1.051 nan 8.150 nan 0.000 0.449 118 A N -2.175 120.716 122.820 0.117 0.000 2.251 118 A HA 0.443 4.763 4.320 -0.000 0.000 0.209 118 A C 1.635 179.261 177.584 0.069 0.000 1.187 118 A CA 1.112 53.190 52.037 0.068 0.000 0.823 118 A CB -0.673 18.336 19.000 0.015 0.000 0.846 118 A HN 1.797 nan 8.150 nan 0.000 0.486 119 G N -2.987 105.874 108.800 0.101 0.000 2.179 119 G HA2 0.181 4.140 3.960 -0.000 0.000 0.220 119 G HA3 0.181 4.140 3.960 -0.000 0.000 0.220 119 G C 0.674 175.612 174.900 0.063 0.000 0.990 119 G CA 0.207 45.359 45.100 0.087 0.000 0.646 119 G HN 1.712 nan 8.290 nan 0.000 0.517 120 G N -0.247 108.584 108.800 0.051 0.000 2.677 120 G HA2 0.558 4.518 3.960 -0.000 0.000 0.283 120 G HA3 0.558 4.518 3.960 -0.000 0.000 0.283 120 G C 0.165 175.076 174.900 0.018 0.000 1.221 120 G CA 0.582 45.697 45.100 0.027 0.000 0.851 120 G HN 0.886 nan 8.290 nan 0.000 0.504 121 N N -0.431 118.269 118.700 -0.001 0.000 2.276 121 N HA 0.232 4.972 4.740 -0.000 0.000 0.212 121 N C 0.156 175.646 175.510 -0.033 0.000 1.127 121 N CA 0.557 53.599 53.050 -0.013 0.000 0.834 121 N CB 0.349 38.825 38.487 -0.018 0.000 1.014 121 N HN 0.896 nan 8.380 nan 0.000 0.491 122 S N -0.753 114.926 115.700 -0.035 0.000 2.595 122 S HA 0.516 4.986 4.470 -0.000 0.000 0.270 122 S C -1.473 173.094 174.600 -0.054 0.000 1.145 122 S CA -1.065 57.098 58.200 -0.060 0.000 0.825 122 S CB 1.000 64.164 63.200 -0.059 0.000 1.107 122 S HN -0.011 nan 8.310 nan 0.000 0.461 123 I N 2.477 123.002 120.570 -0.074 0.000 2.390 123 I HA 0.458 4.628 4.170 -0.000 0.000 0.283 123 I C -2.415 173.663 176.117 -0.066 0.000 1.016 123 I CA -2.191 59.068 61.300 -0.068 0.000 1.151 123 I CB 1.056 39.008 38.000 -0.079 0.000 1.293 123 I HN 0.514 nan 8.210 nan 0.000 0.458 124 P HA 0.100 nan 4.420 nan 0.000 0.274 124 P C -0.576 176.691 177.300 -0.055 0.000 1.246 124 P CA -0.351 62.717 63.100 -0.052 0.000 0.795 124 P CB 1.759 33.431 31.700 -0.047 0.000 1.006 125 C N 2.163 121.434 119.300 -0.050 0.000 2.294 125 C HA 0.687 5.147 4.460 -0.000 0.000 0.319 125 C C 0.475 175.428 174.990 -0.062 0.000 1.164 125 C CA -0.308 58.679 59.018 -0.051 0.000 1.497 125 C CB -1.120 26.598 27.740 -0.037 0.000 2.061 125 C HN 0.664 nan 8.230 nan 0.000 0.438 126 A N 7.733 130.508 122.820 -0.075 0.000 2.425 126 A HA 0.590 4.910 4.320 -0.000 0.000 0.249 126 A C -2.400 175.111 177.584 -0.121 0.000 1.084 126 A CA -0.731 51.246 52.037 -0.099 0.000 0.781 126 A CB -0.018 18.935 19.000 -0.078 0.000 1.019 126 A HN 0.741 nan 8.150 nan 0.000 0.490 127 P HA 0.042 nan 4.420 nan 0.000 0.268 127 P C -0.514 176.728 177.300 -0.097 0.000 1.208 127 P CA 0.202 63.165 63.100 -0.228 0.000 0.777 127 P CB 0.194 31.598 31.700 -0.493 0.000 0.875 128 Y N 2.159 122.453 120.300 -0.011 0.000 2.597 128 Y HA 0.339 4.889 4.550 -0.000 0.000 0.336 128 Y C -0.031 175.955 175.900 0.143 0.000 1.216 128 Y CA 0.494 58.656 58.100 0.104 0.000 1.463 128 Y CB 0.055 38.602 38.460 0.145 0.000 1.303 128 Y HN 0.496 nan 8.280 nan 0.000 0.576 129 A N 3.486 125.858 122.820 -0.746 0.000 2.589 129 A HA 0.456 4.776 4.320 -0.000 0.000 0.296 129 A C -0.627 176.526 177.584 -0.718 0.000 1.062 129 A CA -0.765 50.987 52.037 -0.475 0.000 0.686 129 A CB 0.556 19.512 19.000 -0.073 0.000 1.282 129 A HN 0.652 nan 8.150 nan 0.000 0.404 130 T N 2.718 117.041 114.554 -0.386 0.000 2.905 130 T HA 0.337 4.687 4.350 -0.000 0.000 0.299 130 T C 0.459 175.094 174.700 -0.108 0.000 1.024 130 T CA 0.826 62.828 62.100 -0.163 0.000 1.151 130 T CB -0.774 68.041 68.868 -0.089 0.000 0.987 130 T HN 1.096 nan 8.240 nan 0.000 0.535 131 F N 0.975 120.898 119.950 -0.045 0.000 2.646 131 F HA 0.354 4.881 4.527 -0.000 0.000 0.363 131 F C 1.232 176.986 175.800 -0.077 0.000 1.143 131 F CA -0.388 57.623 58.000 0.019 0.000 1.356 131 F CB -0.537 38.500 39.000 0.060 0.000 1.055 131 F HN 0.812 nan 8.300 nan 0.000 0.606 132 G N 1.503 110.147 108.800 -0.260 0.000 2.168 132 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.263 132 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.263 132 G C 0.167 174.830 174.900 -0.395 0.000 0.977 132 G CA 0.479 45.320 45.100 -0.431 0.000 0.659 132 G HN 1.436 nan 8.290 nan 0.000 0.533 133 T N -3.578 110.797 114.554 -0.299 0.000 2.936 133 T HA 0.723 5.073 4.350 -0.000 0.000 0.282 133 T C 1.137 175.708 174.700 -0.214 0.000 1.003 133 T CA -0.194 61.762 62.100 -0.241 0.000 1.005 133 T CB 2.015 70.767 68.868 -0.194 0.000 1.097 133 T HN 0.024 nan 8.240 nan 0.000 0.532 134 R N 0.087 120.477 120.500 -0.183 0.000 2.090 134 R HA 0.054 4.394 4.340 -0.000 0.000 0.228 134 R C 2.389 178.589 176.300 -0.167 0.000 1.110 134 R CA 1.492 57.495 56.100 -0.163 0.000 0.973 134 R CB -0.637 29.587 30.300 -0.126 0.000 0.869 134 R HN 0.914 nan 8.270 nan 0.000 0.440 135 E N -0.009 120.088 120.200 -0.172 0.000 2.110 135 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 135 E C 1.757 178.177 176.600 -0.301 0.000 0.988 135 E CA 0.928 57.186 56.400 -0.237 0.000 0.804 135 E CB -0.057 29.541 29.700 -0.171 0.000 0.745 135 E HN 0.302 nan 8.360 nan 0.000 0.458 136 L N 0.294 121.425 121.223 -0.153 0.000 2.056 136 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 136 L C 2.453 179.307 176.870 -0.026 0.000 1.078 136 L CA 1.164 55.985 54.840 -0.032 0.000 0.749 136 L CB -0.268 41.816 42.059 0.042 0.000 0.901 136 L HN 0.151 nan 8.230 nan 0.000 0.433 137 S N -0.110 115.557 115.700 -0.056 0.000 2.374 137 S HA -0.255 4.215 4.470 -0.000 0.000 0.227 137 S C 1.662 176.214 174.600 -0.080 0.000 1.037 137 S CA 1.740 59.913 58.200 -0.044 0.000 1.024 137 S CB -0.161 62.981 63.200 -0.096 0.000 0.861 137 S HN 0.480 nan 8.310 nan 0.000 0.456 138 E N -0.068 120.041 120.200 -0.152 0.000 2.047 138 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 138 E C 1.893 178.424 176.600 -0.115 0.000 0.987 138 E CA 1.210 57.518 56.400 -0.154 0.000 0.799 138 E CB -0.201 29.370 29.700 -0.214 0.000 0.752 138 E HN 0.675 nan 8.360 nan 0.000 0.449 139 H N -0.369 118.673 119.070 -0.046 0.000 2.352 139 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 139 H C 2.192 177.474 175.328 -0.077 0.000 1.097 139 H CA 1.176 57.193 56.048 -0.052 0.000 1.311 139 H CB 0.056 29.787 29.762 -0.052 0.000 1.377 139 H HN -0.018 nan 8.280 nan 0.000 0.504 140 V N 0.832 120.756 119.914 0.017 0.000 2.343 140 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 140 V C 2.611 178.661 176.094 -0.074 0.000 1.051 140 V CA 1.651 63.897 62.300 -0.089 0.000 1.036 140 V CB -0.860 30.857 31.823 -0.176 0.000 0.654 140 V HN 0.583 nan 8.190 nan 0.000 0.451 141 A N -0.254 122.537 122.820 -0.048 0.000 1.902 141 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 141 A C 2.157 179.728 177.584 -0.022 0.000 1.181 141 A CA 2.115 54.130 52.037 -0.036 0.000 0.623 141 A CB -0.567 18.417 19.000 -0.027 0.000 0.818 141 A HN 0.468 nan 8.150 nan 0.000 0.443 142 L N -0.386 120.834 121.223 -0.006 0.000 2.093 142 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 142 L C 2.573 179.441 176.870 -0.004 0.000 1.085 142 L CA 2.099 56.943 54.840 0.006 0.000 0.755 142 L CB -0.630 41.448 42.059 0.031 0.000 0.904 142 L HN 0.312 nan 8.230 nan 0.000 0.435 143 A N -0.705 122.106 122.820 -0.015 0.000 1.969 143 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 143 A C 2.099 179.658 177.584 -0.042 0.000 1.169 143 A CA 1.586 53.603 52.037 -0.034 0.000 0.635 143 A CB -0.740 18.227 19.000 -0.056 0.000 0.810 143 A HN 0.486 nan 8.150 nan 0.000 0.445 144 L N -0.989 120.204 121.223 -0.050 0.000 2.591 144 L HA 0.035 4.375 4.340 -0.000 0.000 0.228 144 L C 2.039 178.895 176.870 -0.023 0.000 1.133 144 L CA 0.135 54.947 54.840 -0.047 0.000 0.880 144 L CB -0.209 41.808 42.059 -0.070 0.000 1.033 144 L HN 0.333 nan 8.230 nan 0.000 0.450 145 K N 1.477 121.868 120.400 -0.014 0.000 2.063 145 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 145 K C 1.069 177.670 176.600 0.003 0.000 1.048 145 K CA 1.670 57.956 56.287 -0.002 0.000 0.928 145 K CB -0.025 32.475 32.500 0.000 0.000 0.713 145 K HN 0.441 nan 8.250 nan 0.000 0.442 146 N N -0.442 118.258 118.700 -0.000 0.000 2.240 146 N HA 0.044 4.784 4.740 -0.000 0.000 0.240 146 N C -0.514 175.000 175.510 0.006 0.000 1.277 146 N CA -0.225 52.829 53.050 0.006 0.000 0.873 146 N CB 0.634 39.124 38.487 0.005 0.000 1.222 146 N HN -0.151 nan 8.380 nan 0.000 0.507 147 R N 0.082 120.581 120.500 -0.001 0.000 2.740 147 R HA 0.366 4.706 4.340 -0.000 0.000 0.273 147 R C 0.011 176.308 176.300 -0.005 0.000 0.998 147 R CA -0.446 55.653 56.100 -0.002 0.000 0.900 147 R CB 1.624 31.914 30.300 -0.017 0.000 1.223 147 R HN 0.040 nan 8.270 nan 0.000 0.466 148 K N 0.219 120.622 120.400 0.005 0.000 2.374 148 K HA 0.368 4.688 4.320 -0.000 0.000 0.196 148 K C 0.051 176.637 176.600 -0.022 0.000 1.023 148 K CA 0.288 56.577 56.287 0.004 0.000 1.103 148 K CB 0.993 33.515 32.500 0.037 0.000 0.848 148 K HN 0.544 nan 8.250 nan 0.000 0.528 149 A N 0.283 123.080 122.820 -0.037 0.000 2.549 149 A HA 0.595 4.915 4.320 -0.000 0.000 0.297 149 A C -1.050 176.490 177.584 -0.074 0.000 1.061 149 A CA -0.556 51.444 52.037 -0.061 0.000 0.690 149 A CB 2.045 21.013 19.000 -0.053 0.000 1.287 149 A HN -0.065 nan 8.150 nan 0.000 0.402 150 T N 1.229 115.724 114.554 -0.099 0.000 2.923 150 T HA 0.593 4.943 4.350 -0.000 0.000 0.311 150 T C -0.985 173.650 174.700 -0.108 0.000 1.183 150 T CA -0.446 61.593 62.100 -0.102 0.000 1.020 150 T CB 0.645 69.442 68.868 -0.117 0.000 1.165 150 T HN 0.624 nan 8.240 nan 0.000 0.482 151 L N 2.906 124.077 121.223 -0.087 0.000 2.439 151 L HA 0.631 4.971 4.340 -0.000 0.000 0.259 151 L C -0.856 175.958 176.870 -0.092 0.000 1.129 151 L CA -0.975 53.820 54.840 -0.074 0.000 0.803 151 L CB 0.669 42.700 42.059 -0.047 0.000 1.161 151 L HN 0.429 nan 8.230 nan 0.000 0.462 152 L N 1.461 122.638 121.223 -0.078 0.000 2.372 152 L HA 0.294 4.634 4.340 -0.000 0.000 0.273 152 L C -0.055 176.847 176.870 0.053 0.000 0.989 152 L CA -0.015 54.784 54.840 -0.069 0.000 0.841 152 L CB 1.467 43.399 42.059 -0.212 0.000 1.225 152 L HN 0.497 nan 8.230 nan 0.000 0.414 153 Q N 3.471 123.313 119.800 0.071 0.000 2.304 153 Q HA -0.116 4.224 4.340 -0.000 0.000 0.315 153 Q C -0.016 176.158 176.000 0.290 0.000 1.075 153 Q CA 0.636 56.499 55.803 0.099 0.000 0.988 153 Q CB 0.131 28.938 28.738 0.115 0.000 1.146 153 Q HN 0.607 nan 8.270 nan 0.000 0.383 154 H N 1.131 120.278 119.070 0.129 0.000 2.861 154 H HA -0.249 4.307 4.556 -0.000 0.000 0.289 154 H C -0.016 175.404 175.328 0.154 0.000 1.176 154 H CA 1.677 57.781 56.048 0.094 0.000 1.146 154 H CB -1.396 28.369 29.762 0.005 0.000 1.330 154 H HN 0.953 nan 8.280 nan 0.000 0.379 155 H N -2.174 116.942 119.070 0.076 0.000 1.762 155 H HA 0.421 4.977 4.556 0.000 0.000 0.147 155 H C 1.372 176.585 175.328 -0.191 0.000 1.063 155 H CA 0.569 56.593 56.048 -0.041 0.000 1.081 155 H CB 1.343 31.171 29.762 0.109 0.000 0.814 155 H HN 0.378 nan 8.280 nan 0.000 0.296 156 G N 1.269 110.152 108.800 0.137 0.000 2.534 156 G HA2 0.143 4.103 3.960 -0.000 0.000 0.142 156 G HA3 0.143 4.103 3.960 -0.000 0.000 0.142 156 G C -2.105 172.806 174.900 0.017 0.000 1.178 156 G CA -0.072 45.069 45.100 0.070 0.000 1.037 156 G HN 0.251 nan 8.290 nan 0.000 0.474 157 L N 0.607 121.839 121.223 0.015 0.000 2.409 157 L HA 0.858 5.198 4.340 -0.000 0.000 0.262 157 L C -1.272 175.637 176.870 0.064 0.000 0.992 157 L CA -0.852 53.980 54.840 -0.014 0.000 0.817 157 L CB 1.661 43.699 42.059 -0.036 0.000 1.350 157 L HN 0.635 nan 8.230 nan 0.000 0.411 158 I N 3.191 123.721 120.570 -0.067 0.000 2.466 158 I HA 0.653 4.823 4.170 -0.000 0.000 0.289 158 I C -0.353 175.698 176.117 -0.110 0.000 1.026 158 I CA -0.520 60.702 61.300 -0.129 0.000 1.078 158 I CB 1.984 39.761 38.000 -0.373 0.000 1.249 158 I HN 0.702 nan 8.210 nan 0.000 0.429 159 A N 5.289 128.066 122.820 -0.071 0.000 2.393 159 A HA 0.879 5.199 4.320 -0.000 0.000 0.306 159 A C -0.970 176.598 177.584 -0.028 0.000 1.050 159 A CA -0.455 51.557 52.037 -0.043 0.000 0.724 159 A CB 1.337 20.328 19.000 -0.015 0.000 1.248 159 A HN 0.808 nan 8.150 nan 0.000 0.424 160 C N 0.937 120.228 119.300 -0.015 0.000 2.802 160 C HA 1.012 5.472 4.460 -0.000 0.000 0.307 160 C C -0.206 174.820 174.990 0.059 0.000 1.222 160 C CA -0.674 58.351 59.018 0.011 0.000 1.580 160 C CB 1.751 29.472 27.740 -0.032 0.000 2.119 160 C HN 0.987 nan 8.230 nan 0.000 0.479 161 E N -0.277 119.979 120.200 0.093 0.000 2.415 161 E HA 0.250 4.600 4.350 -0.000 0.000 0.271 161 E C 0.611 177.279 176.600 0.114 0.000 1.094 161 E CA -0.377 56.084 56.400 0.101 0.000 0.881 161 E CB 1.480 31.248 29.700 0.114 0.000 1.581 161 E HN 0.563 nan 8.360 nan 0.000 0.460 162 V N -0.860 119.110 119.914 0.093 0.000 2.548 162 V HA -0.002 4.118 4.120 -0.000 0.000 0.249 162 V C 0.495 176.642 176.094 0.090 0.000 1.055 162 V CA 1.905 64.256 62.300 0.086 0.000 1.065 162 V CB -0.868 30.989 31.823 0.057 0.000 0.681 162 V HN 0.572 nan 8.190 nan 0.000 0.462 163 N N -2.009 116.744 118.700 0.088 0.000 2.972 163 N HA 0.413 5.153 4.740 -0.000 0.000 0.262 163 N C -0.016 175.555 175.510 0.101 0.000 1.478 163 N CA -0.585 52.518 53.050 0.089 0.000 0.841 163 N CB 1.080 39.603 38.487 0.061 0.000 1.512 163 N HN -0.035 nan 8.380 nan 0.000 0.548 164 L N -0.304 120.978 121.223 0.099 0.000 2.093 164 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 164 L C 2.168 179.097 176.870 0.099 0.000 1.085 164 L CA 1.249 56.152 54.840 0.105 0.000 0.755 164 L CB -0.345 41.771 42.059 0.095 0.000 0.904 164 L HN 0.670 nan 8.230 nan 0.000 0.435 165 E N 0.325 120.572 120.200 0.080 0.000 2.038 165 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 165 E C 2.086 178.759 176.600 0.122 0.000 1.000 165 E CA 1.289 57.736 56.400 0.078 0.000 0.803 165 E CB 0.101 29.823 29.700 0.037 0.000 0.750 165 E HN 0.433 nan 8.360 nan 0.000 0.448 166 K N -0.162 120.300 120.400 0.105 0.000 2.217 166 K HA -0.009 4.311 4.320 -0.000 0.000 0.202 166 K C 2.020 178.764 176.600 0.239 0.000 1.051 166 K CA 0.728 57.112 56.287 0.163 0.000 0.952 166 K CB 0.068 32.614 32.500 0.076 0.000 0.736 166 K HN 0.030 nan 8.250 nan 0.000 0.453 167 A N 2.009 124.928 122.820 0.165 0.000 1.897 167 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 167 A C 2.129 179.797 177.584 0.139 0.000 1.181 167 A CA 0.755 52.878 52.037 0.143 0.000 0.620 167 A CB -0.476 18.597 19.000 0.121 0.000 0.821 167 A HN 0.176 nan 8.150 nan 0.000 0.443 168 L N -1.807 119.502 121.223 0.142 0.000 2.027 168 L HA -0.176 4.164 4.340 -0.000 0.000 0.206 168 L C 2.437 179.393 176.870 0.143 0.000 1.074 168 L CA 2.129 57.039 54.840 0.116 0.000 0.745 168 L CB -0.460 41.659 42.059 0.099 0.000 0.898 168 L HN 0.775 nan 8.230 nan 0.000 0.433 169 W N 0.520 121.834 121.300 0.024 0.000 2.318 169 W HA -0.301 4.359 4.660 -0.000 0.000 0.313 169 W C 2.411 178.960 176.519 0.049 0.000 1.221 169 W CA 1.837 59.199 57.345 0.028 0.000 1.266 169 W CB -0.346 29.114 29.460 -0.000 0.000 1.150 169 W HN 0.080 nan 8.180 nan 0.000 0.496 170 L N 0.576 121.851 121.223 0.088 0.000 2.056 170 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 170 L C 2.489 179.248 176.870 -0.185 0.000 1.078 170 L CA 1.973 56.731 54.840 -0.137 0.000 0.749 170 L CB -1.249 40.874 42.059 0.106 0.000 0.901 170 L HN 0.169 nan 8.230 nan 0.000 0.433 171 A N -0.708 122.073 122.820 -0.064 0.000 1.883 171 A HA -0.348 3.972 4.320 -0.000 0.000 0.217 171 A C 2.038 179.563 177.584 -0.098 0.000 1.186 171 A CA 2.128 54.128 52.037 -0.061 0.000 0.624 171 A CB -0.987 18.010 19.000 -0.004 0.000 0.822 171 A HN 0.695 nan 8.150 nan 0.000 0.444 172 H N -0.341 118.612 119.070 -0.194 0.000 2.321 172 H HA -0.091 4.465 4.556 -0.000 0.000 0.300 172 H C 2.007 177.149 175.328 -0.310 0.000 1.087 172 H CA 1.886 57.803 56.048 -0.218 0.000 1.319 172 H CB 0.011 29.651 29.762 -0.205 0.000 1.379 172 H HN 0.398 nan 8.280 nan 0.000 0.501 173 E N 0.068 119.966 120.200 -0.505 0.000 2.085 173 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 173 E C 2.524 178.873 176.600 -0.418 0.000 0.994 173 E CA 1.232 57.283 56.400 -0.582 0.000 0.801 173 E CB -0.388 28.837 29.700 -0.791 0.000 0.743 173 E HN 0.399 nan 8.360 nan 0.000 0.453 174 V N 1.183 120.908 119.914 -0.314 0.000 2.515 174 V HA -0.212 3.908 4.120 -0.000 0.000 0.250 174 V C 2.373 178.348 176.094 -0.197 0.000 1.058 174 V CA 1.825 63.996 62.300 -0.215 0.000 1.064 174 V CB -0.431 31.301 31.823 -0.151 0.000 0.675 174 V HN 0.195 nan 8.190 nan 0.000 0.461 175 E N 0.476 120.540 120.200 -0.228 0.000 2.152 175 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 175 E C 1.978 178.429 176.600 -0.249 0.000 0.983 175 E CA 1.232 57.526 56.400 -0.177 0.000 0.818 175 E CB -0.202 29.409 29.700 -0.148 0.000 0.758 175 E HN 0.343 nan 8.360 nan 0.000 0.467 176 V N 0.736 120.414 119.914 -0.392 0.000 2.307 176 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 176 V C 2.452 178.374 176.094 -0.287 0.000 1.045 176 V CA 1.617 63.693 62.300 -0.374 0.000 1.024 176 V CB -0.499 31.063 31.823 -0.436 0.000 0.651 176 V HN 0.317 nan 8.190 nan 0.000 0.449 177 L N 0.124 121.190 121.223 -0.263 0.000 2.012 177 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 177 L C 2.761 179.573 176.870 -0.097 0.000 1.073 177 L CA 1.742 56.469 54.840 -0.187 0.000 0.748 177 L CB -0.824 41.131 42.059 -0.174 0.000 0.891 177 L HN 0.379 nan 8.230 nan 0.000 0.431 178 A N -0.593 122.179 122.820 -0.079 0.000 1.883 178 A HA -0.325 3.995 4.320 -0.000 0.000 0.217 178 A C 2.255 179.835 177.584 -0.007 0.000 1.186 178 A CA 2.149 54.195 52.037 0.014 0.000 0.624 178 A CB -0.681 18.340 19.000 0.035 0.000 0.822 178 A HN 0.520 nan 8.150 nan 0.000 0.444 179 Q N -0.455 119.241 119.800 -0.173 0.000 2.050 179 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 179 Q C 2.059 177.946 176.000 -0.188 0.000 0.980 179 Q CA 1.578 57.154 55.803 -0.378 0.000 0.840 179 Q CB -0.268 28.044 28.738 -0.709 0.000 0.898 179 Q HN 0.691 nan 8.270 nan 0.000 0.424 180 L N -0.305 120.838 121.223 -0.133 0.000 2.043 180 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 180 L C 2.520 179.420 176.870 0.050 0.000 1.075 180 L CA 1.521 56.329 54.840 -0.054 0.000 0.752 180 L CB -0.713 41.310 42.059 -0.060 0.000 0.891 180 L HN 0.375 nan 8.230 nan 0.000 0.432 181 Y N 0.629 120.882 120.300 -0.078 0.000 2.200 181 Y HA -0.179 4.371 4.550 -0.000 0.000 0.290 181 Y C 2.301 178.179 175.900 -0.037 0.000 1.137 181 Y CA 1.274 59.346 58.100 -0.048 0.000 1.163 181 Y CB -0.353 38.080 38.460 -0.044 0.000 0.988 181 Y HN 0.000 nan 8.280 nan 0.000 0.518 182 L N -1.196 119.988 121.223 -0.064 0.000 2.093 182 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 182 L C 2.295 179.102 176.870 -0.103 0.000 1.085 182 L CA 1.773 56.526 54.840 -0.145 0.000 0.755 182 L CB -0.928 41.109 42.059 -0.036 0.000 0.904 182 L HN 0.088 nan 8.230 nan 0.000 0.435 183 T N -1.197 113.318 114.554 -0.065 0.000 2.746 183 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 183 T C 1.953 176.626 174.700 -0.046 0.000 1.039 183 T CA 1.913 63.981 62.100 -0.052 0.000 1.142 183 T CB -0.363 68.472 68.868 -0.054 0.000 0.866 183 T HN 0.569 nan 8.240 nan 0.000 0.444 184 T N 0.718 115.252 114.554 -0.032 0.000 2.896 184 T HA 0.076 4.426 4.350 -0.000 0.000 0.263 184 T C 1.902 176.574 174.700 -0.048 0.000 1.050 184 T CA 0.340 62.432 62.100 -0.014 0.000 1.140 184 T CB -0.576 68.315 68.868 0.038 0.000 0.877 184 T HN 0.090 nan 8.240 nan 0.000 0.457 185 L N 1.698 122.844 121.223 -0.128 0.000 2.191 185 L HA 0.252 4.592 4.340 -0.000 0.000 0.212 185 L C 2.746 179.542 176.870 -0.123 0.000 1.103 185 L CA 1.315 56.042 54.840 -0.188 0.000 0.769 185 L CB -1.016 40.800 42.059 -0.405 0.000 0.908 185 L HN 0.429 nan 8.230 nan 0.000 0.438 186 A N -1.467 121.294 122.820 -0.098 0.000 2.119 186 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 186 A C 2.193 179.750 177.584 -0.045 0.000 1.152 186 A CA 1.300 53.297 52.037 -0.067 0.000 0.708 186 A CB -0.426 18.542 19.000 -0.054 0.000 0.805 186 A HN 0.458 nan 8.150 nan 0.000 0.460 187 I N -2.365 118.181 120.570 -0.039 0.000 2.729 187 I HA 0.067 4.237 4.170 -0.000 0.000 0.256 187 I C 0.927 177.032 176.117 -0.020 0.000 1.115 187 I CA 0.984 62.270 61.300 -0.024 0.000 1.446 187 I CB 0.560 38.551 38.000 -0.016 0.000 1.176 187 I HN 0.238 nan 8.210 nan 0.000 0.446 188 T N -0.403 114.139 114.554 -0.020 0.000 2.952 188 T HA 0.232 4.582 4.350 -0.000 0.000 0.305 188 T C -1.749 172.944 174.700 -0.012 0.000 1.064 188 T CA -0.610 61.484 62.100 -0.011 0.000 1.008 188 T CB 1.383 70.252 68.868 0.001 0.000 1.078 188 T HN -0.045 nan 8.240 nan 0.000 0.459 189 D N 4.900 125.295 120.400 -0.009 0.000 2.446 189 D HA 0.438 5.078 4.640 -0.000 0.000 0.251 189 D C -1.884 174.423 176.300 0.011 0.000 1.137 189 D CA -1.170 52.827 54.000 -0.005 0.000 0.890 189 D CB 1.305 42.091 40.800 -0.023 0.000 1.071 189 D HN 0.452 nan 8.370 nan 0.000 0.528 190 P HA 0.329 nan 4.420 nan 0.000 0.281 190 P C -0.483 176.851 177.300 0.056 0.000 1.264 190 P CA -0.632 62.499 63.100 0.053 0.000 0.824 190 P CB 1.323 33.054 31.700 0.052 0.000 1.092 191 V N 2.625 122.602 119.914 0.104 0.000 2.488 191 V HA 0.165 4.285 4.120 -0.000 0.000 0.277 191 V C -1.907 174.234 176.094 0.079 0.000 1.046 191 V CA -1.284 61.086 62.300 0.116 0.000 0.986 191 V CB 0.110 32.066 31.823 0.221 0.000 0.989 191 V HN 0.593 nan 8.190 nan 0.000 0.475 192 P HA 0.170 nan 4.420 nan 0.000 0.264 192 P C -0.513 176.803 177.300 0.027 0.000 1.183 192 P CA 0.269 63.389 63.100 0.033 0.000 0.763 192 P CB 0.463 32.179 31.700 0.028 0.000 0.807 193 V N 1.110 121.031 119.914 0.012 0.000 3.046 193 V HA 0.529 4.649 4.120 -0.000 0.000 0.316 193 V C -0.282 175.810 176.094 -0.005 0.000 1.104 193 V CA -1.288 61.011 62.300 -0.001 0.000 1.006 193 V CB 1.520 33.334 31.823 -0.016 0.000 1.058 193 V HN 0.211 nan 8.190 nan 0.000 0.440 194 L N 2.840 124.057 121.223 -0.009 0.000 2.371 194 L HA 0.469 4.809 4.340 -0.000 0.000 0.272 194 L C 1.089 177.950 176.870 -0.015 0.000 1.124 194 L CA 0.028 54.861 54.840 -0.011 0.000 0.816 194 L CB 1.533 43.587 42.059 -0.009 0.000 1.129 194 L HN 1.059 nan 8.230 nan 0.000 0.448 195 S N 0.295 115.985 115.700 -0.017 0.000 2.584 195 S HA 0.021 4.491 4.470 -0.000 0.000 0.270 195 S C 0.632 175.220 174.600 -0.021 0.000 1.346 195 S CA -0.673 57.516 58.200 -0.018 0.000 1.018 195 S CB 0.893 64.082 63.200 -0.017 0.000 0.899 195 S HN 0.606 nan 8.310 nan 0.000 0.542 196 D N 0.797 121.186 120.400 -0.019 0.000 2.149 196 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 196 D C 1.783 178.069 176.300 -0.024 0.000 0.990 196 D CA 1.654 55.642 54.000 -0.020 0.000 0.839 196 D CB -0.426 40.365 40.800 -0.016 0.000 0.948 196 D HN 0.896 nan 8.370 nan 0.000 0.460 197 E N 0.644 120.829 120.200 -0.024 0.000 2.058 197 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 197 E C 1.824 178.401 176.600 -0.038 0.000 0.997 197 E CA 1.290 57.673 56.400 -0.028 0.000 0.801 197 E CB 0.086 29.771 29.700 -0.026 0.000 0.746 197 E HN 0.001 nan 8.360 nan 0.000 0.450 198 E N 0.620 120.796 120.200 -0.039 0.000 2.051 198 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 198 E C 1.995 178.559 176.600 -0.059 0.000 0.991 198 E CA 1.245 57.615 56.400 -0.050 0.000 0.799 198 E CB -0.216 29.457 29.700 -0.044 0.000 0.748 198 E HN 0.355 nan 8.360 nan 0.000 0.449 199 I N 0.670 121.214 120.570 -0.044 0.000 2.361 199 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 199 I C 2.268 178.347 176.117 -0.063 0.000 1.133 199 I CA 1.269 62.541 61.300 -0.046 0.000 1.413 199 I CB -1.611 36.375 38.000 -0.024 0.000 1.073 199 I HN 0.145 nan 8.210 nan 0.000 0.424 200 A N 0.675 123.465 122.820 -0.050 0.000 1.933 200 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 200 A C 2.553 180.096 177.584 -0.068 0.000 1.175 200 A CA 1.589 53.597 52.037 -0.048 0.000 0.628 200 A CB -0.844 18.136 19.000 -0.033 0.000 0.814 200 A HN 0.245 nan 8.150 nan 0.000 0.444 201 V N -0.446 119.419 119.914 -0.081 0.000 2.295 201 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 201 V C 2.573 178.572 176.094 -0.158 0.000 1.049 201 V CA 1.967 64.208 62.300 -0.099 0.000 1.024 201 V CB -0.763 31.002 31.823 -0.097 0.000 0.648 201 V HN 0.373 nan 8.190 nan 0.000 0.447 202 V N -0.298 119.490 119.914 -0.210 0.000 2.343 202 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 202 V C 2.337 178.131 176.094 -0.500 0.000 1.051 202 V CA 1.968 64.031 62.300 -0.395 0.000 1.036 202 V CB -0.543 31.073 31.823 -0.346 0.000 0.654 202 V HN 0.433 nan 8.190 nan 0.000 0.451 203 L N -0.302 120.763 121.223 -0.263 0.000 2.012 203 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 203 L C 2.660 179.497 176.870 -0.055 0.000 1.073 203 L CA 2.028 56.794 54.840 -0.123 0.000 0.748 203 L CB -0.501 41.541 42.059 -0.029 0.000 0.891 203 L HN 0.366 nan 8.230 nan 0.000 0.431 204 E N 0.487 120.649 120.200 -0.064 0.000 2.038 204 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 204 E C 2.136 178.729 176.600 -0.012 0.000 1.000 204 E CA 1.583 57.968 56.400 -0.025 0.000 0.803 204 E CB 0.011 29.690 29.700 -0.034 0.000 0.750 204 E HN 0.199 nan 8.360 nan 0.000 0.448 205 K N -0.687 119.672 120.400 -0.068 0.000 2.074 205 K HA -0.116 4.204 4.320 -0.000 0.000 0.209 205 K C 0.544 177.219 176.600 0.126 0.000 1.048 205 K CA 0.614 56.887 56.287 -0.023 0.000 0.926 205 K CB -0.275 32.168 32.500 -0.095 0.000 0.713 205 K HN 0.060 nan 8.250 nan 0.000 0.444 206 F N 0.000 119.976 119.950 0.043 0.000 2.286 206 F HA 0.000 4.527 4.527 0.000 0.000 0.279 206 F CA 0.000 58.029 58.000 0.049 0.000 1.383 206 F CB 0.000 39.047 39.000 0.079 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574