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 2otl_1_H DATA FIRST_RESID 1 DATA SEQUENCE KPASMYRDID KPAYTRREYI TGIPGSKIAQ HKMGRKQKDA DDYPVQISLI DATA SEQUENCE VEETVQLRHG SLEASRLSAN RHLIKELGEE GDYKMTLRKF PHQVLRENKX DATA SEQUENCE XXXXXXXXXX DGMRAAFGKI VGTAARVQAG EQLFTAYCNV EDAEHVKEAF DATA SEQUENCE RRAYNKITPS CRIDSSPAGN A 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.659 176.600 0.099 0.000 0.988 1 K CA 0.000 56.344 56.287 0.095 0.000 0.838 1 K CB 0.000 32.598 32.500 0.164 0.000 1.064 2 P HA 0.265 nan 4.420 nan 0.000 0.274 2 P C 0.199 177.550 177.300 0.085 0.000 1.231 2 P CA -0.486 62.646 63.100 0.052 0.000 0.790 2 P CB 0.751 32.458 31.700 0.011 0.000 0.951 3 A N 1.252 124.121 122.820 0.080 0.000 2.119 3 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 3 A C 2.020 179.634 177.584 0.049 0.000 1.153 3 A CA 1.306 53.408 52.037 0.109 0.000 0.692 3 A CB -1.274 17.775 19.000 0.083 0.000 0.799 3 A HN 0.625 nan 8.150 nan 0.000 0.458 4 S N 0.048 115.747 115.700 -0.002 0.000 2.400 4 S HA -0.222 4.248 4.470 -0.000 0.000 0.232 4 S C 1.811 176.340 174.600 -0.117 0.000 1.025 4 S CA 1.766 59.940 58.200 -0.043 0.000 0.993 4 S CB -0.652 62.522 63.200 -0.043 0.000 0.808 4 S HN 0.558 nan 8.310 nan 0.000 0.478 5 M N -0.514 118.956 119.600 -0.217 0.000 2.476 5 M HA 0.114 4.594 4.480 -0.000 0.000 0.262 5 M C 0.757 176.598 176.300 -0.766 0.000 1.079 5 M CA 1.207 56.189 55.300 -0.530 0.000 1.104 5 M CB -0.157 31.983 32.600 -0.767 0.000 1.409 5 M HN 0.415 nan 8.290 nan 0.000 0.467 6 Y N -1.518 118.779 120.300 -0.004 0.000 2.610 6 Y HA 0.204 4.754 4.550 -0.000 0.000 0.254 6 Y C 1.886 177.787 175.900 0.003 0.000 1.110 6 Y CA -0.585 57.514 58.100 -0.001 0.000 1.238 6 Y CB 0.119 38.584 38.460 0.008 0.000 1.322 6 Y HN 0.123 nan 8.280 nan 0.000 0.547 7 R N -0.015 120.544 120.500 0.098 0.000 2.235 7 R HA 0.022 4.362 4.340 -0.000 0.000 0.213 7 R C -0.657 175.668 176.300 0.043 0.000 1.059 7 R CA 0.833 56.973 56.100 0.067 0.000 0.997 7 R CB -0.170 30.155 30.300 0.041 0.000 0.884 7 R HN 0.052 nan 8.270 nan 0.000 0.462 8 D N 1.316 121.733 120.400 0.029 0.000 2.253 8 D HA 0.244 4.884 4.640 -0.000 0.000 0.249 8 D C -0.054 176.263 176.300 0.029 0.000 1.049 8 D CA -0.422 53.589 54.000 0.018 0.000 0.929 8 D CB 1.719 42.518 40.800 -0.002 0.000 1.176 8 D HN 0.083 nan 8.370 nan 0.000 0.437 9 I N 2.180 122.764 120.570 0.024 0.000 2.325 9 I HA 0.039 4.209 4.170 -0.000 0.000 0.285 9 I C 0.293 176.422 176.117 0.020 0.000 1.128 9 I CA -0.203 61.114 61.300 0.029 0.000 1.261 9 I CB 0.069 38.086 38.000 0.029 0.000 1.529 9 I HN 0.246 nan 8.210 nan 0.000 0.557 10 D N 2.185 122.594 120.400 0.014 0.000 2.470 10 D HA 0.048 4.688 4.640 -0.000 0.000 0.238 10 D C 0.644 176.947 176.300 0.005 0.000 1.054 10 D CA 0.143 54.147 54.000 0.005 0.000 0.896 10 D CB 0.258 41.054 40.800 -0.006 0.000 1.118 10 D HN 0.149 nan 8.370 nan 0.000 0.497 11 K N 1.055 121.458 120.400 0.006 0.000 2.138 11 K HA 0.372 4.692 4.320 -0.000 0.000 0.251 11 K C -2.245 174.368 176.600 0.021 0.000 1.015 11 K CA -1.361 54.924 56.287 -0.002 0.000 0.917 11 K CB 0.085 32.571 32.500 -0.023 0.000 1.021 11 K HN 0.010 nan 8.250 nan 0.000 0.485 12 P HA 0.009 nan 4.420 nan 0.000 0.273 12 P C -1.167 176.190 177.300 0.096 0.000 1.250 12 P CA -0.262 62.871 63.100 0.055 0.000 0.793 12 P CB 0.428 32.163 31.700 0.058 0.000 1.011 13 A N 1.367 124.250 122.820 0.106 0.000 2.451 13 A HA 0.153 4.473 4.320 -0.000 0.000 0.266 13 A C -0.945 176.771 177.584 0.221 0.000 1.119 13 A CA 0.288 52.405 52.037 0.133 0.000 0.786 13 A CB -0.925 18.130 19.000 0.091 0.000 1.061 13 A HN 0.517 nan 8.150 nan 0.000 0.503 14 Y N 3.580 123.918 120.300 0.063 0.000 2.863 14 Y HA 0.363 4.913 4.550 -0.000 0.000 0.348 14 Y C 1.212 177.160 175.900 0.081 0.000 1.028 14 Y CA -0.201 57.947 58.100 0.080 0.000 1.213 14 Y CB 0.870 39.376 38.460 0.077 0.000 1.120 14 Y HN 0.744 nan 8.280 nan 0.000 0.598 15 T N -1.206 113.350 114.554 0.003 0.000 2.954 15 T HA 0.216 4.566 4.350 -0.000 0.000 0.252 15 T C 0.570 175.226 174.700 -0.073 0.000 0.983 15 T CA -0.281 61.800 62.100 -0.031 0.000 0.941 15 T CB 0.065 68.949 68.868 0.026 0.000 1.141 15 T HN 0.185 nan 8.240 nan 0.000 0.500 16 R N 2.888 123.364 120.500 -0.040 0.000 2.637 16 R HA 0.194 4.534 4.340 -0.000 0.000 0.331 16 R C 0.956 177.217 176.300 -0.065 0.000 1.166 16 R CA -0.022 56.088 56.100 0.016 0.000 0.993 16 R CB -0.598 29.855 30.300 0.255 0.000 1.012 16 R HN 0.539 nan 8.270 nan 0.000 0.461 17 R N 1.586 122.024 120.500 -0.103 0.000 2.285 17 R HA -0.103 4.237 4.340 -0.000 0.000 0.213 17 R C 1.301 177.503 176.300 -0.163 0.000 1.068 17 R CA 0.967 56.997 56.100 -0.117 0.000 1.004 17 R CB 0.229 30.478 30.300 -0.085 0.000 0.873 17 R HN 0.586 nan 8.270 nan 0.000 0.467 18 E N -0.282 119.748 120.200 -0.284 0.000 2.511 18 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 18 E C 0.373 176.591 176.600 -0.637 0.000 1.066 18 E CA 0.969 57.082 56.400 -0.479 0.000 0.871 18 E CB 0.090 29.416 29.700 -0.625 0.000 0.863 18 E HN 0.534 nan 8.360 nan 0.000 0.520 19 Y N 0.109 120.379 120.300 -0.049 0.000 2.499 19 Y HA 0.391 4.941 4.550 -0.000 0.000 0.253 19 Y C 0.854 176.735 175.900 -0.032 0.000 1.105 19 Y CA -0.546 57.535 58.100 -0.031 0.000 1.240 19 Y CB 1.013 39.463 38.460 -0.016 0.000 1.289 19 Y HN -0.137 nan 8.280 nan 0.000 0.534 20 I N 1.073 121.657 120.570 0.024 0.000 2.441 20 I HA 0.447 4.617 4.170 -0.000 0.000 0.295 20 I C -0.132 175.981 176.117 -0.007 0.000 0.994 20 I CA -0.732 60.563 61.300 -0.009 0.000 1.144 20 I CB 2.056 39.939 38.000 -0.196 0.000 1.314 20 I HN -0.038 nan 8.210 nan 0.000 0.445 21 T N 0.539 115.112 114.554 0.032 0.000 2.906 21 T HA 0.658 5.008 4.350 -0.000 0.000 0.295 21 T C 0.365 175.083 174.700 0.031 0.000 1.061 21 T CA -0.193 61.918 62.100 0.020 0.000 1.000 21 T CB 1.815 70.697 68.868 0.023 0.000 1.103 21 T HN 1.169 nan 8.240 nan 0.000 0.486 22 G N 1.720 110.530 108.800 0.017 0.000 2.256 22 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.272 22 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.272 22 G C -0.087 174.822 174.900 0.015 0.000 1.076 22 G CA -0.012 45.100 45.100 0.021 0.000 0.882 22 G HN 1.026 nan 8.290 nan 0.000 0.497 23 I N 0.960 121.529 120.570 -0.001 0.000 2.352 23 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 23 I C -1.358 174.745 176.117 -0.023 0.000 1.036 23 I CA -2.036 59.252 61.300 -0.020 0.000 1.336 23 I CB 0.862 38.840 38.000 -0.037 0.000 1.407 23 I HN -0.056 nan 8.210 nan 0.000 0.497 24 P HA 0.074 nan 4.420 nan 0.000 0.267 24 P C 0.313 177.604 177.300 -0.015 0.000 1.200 24 P CA -0.155 62.938 63.100 -0.012 0.000 0.772 24 P CB 0.495 32.190 31.700 -0.009 0.000 0.855 25 G N 0.946 109.765 108.800 0.032 0.000 2.606 25 G HA2 0.270 4.230 3.960 -0.000 0.000 0.252 25 G HA3 0.270 4.230 3.960 -0.000 0.000 0.252 25 G C -0.151 174.818 174.900 0.115 0.000 1.206 25 G CA -0.321 44.810 45.100 0.051 0.000 0.861 25 G HN 0.514 nan 8.290 nan 0.000 0.561 26 S N -0.899 114.878 115.700 0.129 0.000 2.548 26 S HA 0.151 4.621 4.470 -0.000 0.000 0.277 26 S C 1.308 176.028 174.600 0.200 0.000 1.315 26 S CA -0.449 57.896 58.200 0.242 0.000 1.050 26 S CB 0.701 63.995 63.200 0.156 0.000 0.918 26 S HN 0.529 nan 8.310 nan 0.000 0.497 27 K N 3.418 123.922 120.400 0.173 0.000 2.459 27 K HA 0.195 4.515 4.320 -0.000 0.000 0.193 27 K C 0.015 176.591 176.600 -0.041 0.000 1.030 27 K CA 0.314 56.576 56.287 -0.041 0.000 1.026 27 K CB -0.075 32.263 32.500 -0.270 0.000 0.809 27 K HN 0.642 nan 8.250 nan 0.000 0.504 28 I N 1.751 122.313 120.570 -0.014 0.000 2.578 28 I HA -0.078 4.092 4.170 -0.000 0.000 0.286 28 I C 1.491 177.589 176.117 -0.032 0.000 1.126 28 I CA -0.394 60.862 61.300 -0.073 0.000 1.380 28 I CB 1.018 38.919 38.000 -0.165 0.000 1.408 28 I HN 0.132 nan 8.210 nan 0.000 0.532 29 A N 6.531 129.328 122.820 -0.037 0.000 1.845 29 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 29 A C 0.665 178.266 177.584 0.028 0.000 1.195 29 A CA 1.475 53.512 52.037 0.000 0.000 0.616 29 A CB -0.136 18.861 19.000 -0.004 0.000 0.832 29 A HN 0.823 nan 8.150 nan 0.000 0.443 30 Q N -3.813 115.986 119.800 -0.002 0.000 2.403 30 Q HA 0.550 4.890 4.340 -0.000 0.000 0.267 30 Q C -0.563 175.435 176.000 -0.003 0.000 0.991 30 Q CA -0.476 55.365 55.803 0.063 0.000 0.906 30 Q CB 0.810 29.595 28.738 0.078 0.000 1.422 30 Q HN 0.348 nan 8.270 nan 0.000 0.400 31 H N 0.636 119.712 119.070 0.009 0.000 2.436 31 H HA 0.184 4.740 4.556 -0.000 0.000 0.294 31 H C -0.345 175.032 175.328 0.082 0.000 1.048 31 H CA 0.780 56.824 56.048 -0.008 0.000 1.353 31 H CB 0.595 30.304 29.762 -0.089 0.000 1.414 31 H HN 0.311 nan 8.280 nan 0.000 0.536 32 K N 1.134 121.660 120.400 0.210 0.000 2.263 32 K HA 0.407 4.727 4.320 -0.000 0.000 0.272 32 K C -0.761 175.911 176.600 0.120 0.000 1.033 32 K CA -0.191 56.197 56.287 0.169 0.000 0.884 32 K CB 1.799 34.393 32.500 0.157 0.000 1.107 32 K HN 0.043 nan 8.250 nan 0.000 0.460 33 M N 0.642 120.315 119.600 0.123 0.000 2.777 33 M HA 0.487 4.967 4.480 -0.000 0.000 0.307 33 M C 0.691 176.998 176.300 0.013 0.000 1.228 33 M CA -0.256 55.099 55.300 0.092 0.000 0.871 33 M CB 1.995 34.683 32.600 0.145 0.000 1.721 33 M HN 0.849 nan 8.290 nan 0.000 0.487 34 G N 0.873 109.607 108.800 -0.109 0.000 2.509 34 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.259 34 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.259 34 G C -0.546 174.172 174.900 -0.303 0.000 1.169 34 G CA -0.494 44.287 45.100 -0.531 0.000 0.953 34 G HN 0.696 nan 8.290 nan 0.000 0.563 35 R N 1.595 121.915 120.500 -0.300 0.000 2.870 35 R HA 0.240 4.580 4.340 -0.000 0.000 0.254 35 R C 1.748 178.031 176.300 -0.029 0.000 1.392 35 R CA 0.357 56.389 56.100 -0.113 0.000 1.322 35 R CB 0.275 30.541 30.300 -0.057 0.000 1.205 35 R HN 0.676 nan 8.270 nan 0.000 0.597 36 K N 0.496 120.885 120.400 -0.018 0.000 2.362 36 K HA -0.171 4.149 4.320 -0.000 0.000 0.200 36 K C 1.081 177.693 176.600 0.020 0.000 1.046 36 K CA 1.049 57.348 56.287 0.019 0.000 0.952 36 K CB 0.198 32.717 32.500 0.032 0.000 0.753 36 K HN 0.403 nan 8.250 nan 0.000 0.466 37 Q N 1.218 121.024 119.800 0.010 0.000 2.172 37 Q HA -0.013 4.327 4.340 -0.000 0.000 0.200 37 Q C 0.612 176.617 176.000 0.008 0.000 0.964 37 Q CA 0.798 56.605 55.803 0.007 0.000 0.855 37 Q CB 0.091 28.828 28.738 -0.001 0.000 0.918 37 Q HN 0.264 nan 8.270 nan 0.000 0.444 38 K N 1.141 121.554 120.400 0.021 0.000 2.168 38 K HA 0.032 4.352 4.320 -0.000 0.000 0.258 38 K C -0.804 175.822 176.600 0.043 0.000 1.010 38 K CA -0.353 55.950 56.287 0.026 0.000 0.929 38 K CB 0.733 33.267 32.500 0.056 0.000 0.998 38 K HN -0.148 nan 8.250 nan 0.000 0.479 39 D N 0.944 121.351 120.400 0.012 0.000 2.294 39 D HA 0.185 4.825 4.640 -0.000 0.000 0.250 39 D C 0.601 176.904 176.300 0.004 0.000 1.058 39 D CA -0.173 53.819 54.000 -0.013 0.000 0.950 39 D CB 1.662 42.440 40.800 -0.037 0.000 1.158 39 D HN 0.613 nan 8.370 nan 0.000 0.453 40 A N 1.199 123.914 122.820 -0.174 0.000 1.969 40 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 40 A C 1.381 178.879 177.584 -0.144 0.000 1.169 40 A CA 1.251 52.994 52.037 -0.490 0.000 0.635 40 A CB -0.208 18.182 19.000 -1.017 0.000 0.810 40 A HN 0.510 nan 8.150 nan 0.000 0.445 41 D N 0.385 120.745 120.400 -0.067 0.000 2.269 41 D HA -0.092 4.548 4.640 -0.000 0.000 0.208 41 D C 0.246 176.548 176.300 0.004 0.000 0.963 41 D CA 0.953 54.952 54.000 -0.002 0.000 0.864 41 D CB -0.366 40.426 40.800 -0.014 0.000 0.936 41 D HN 0.356 nan 8.370 nan 0.000 0.505 42 D N -0.260 120.108 120.400 -0.054 0.000 2.371 42 D HA -0.043 4.597 4.640 -0.000 0.000 0.234 42 D C -0.292 175.783 176.300 -0.375 0.000 1.049 42 D CA 0.430 54.304 54.000 -0.210 0.000 0.907 42 D CB -0.332 40.284 40.800 -0.306 0.000 0.891 42 D HN 0.328 nan 8.370 nan 0.000 0.531 43 Y N -0.940 119.378 120.300 0.030 0.000 2.409 43 Y HA 0.292 4.842 4.550 -0.000 0.000 0.343 43 Y C -1.522 174.432 175.900 0.091 0.000 0.973 43 Y CA -2.094 56.054 58.100 0.081 0.000 1.064 43 Y CB 2.082 40.633 38.460 0.152 0.000 1.207 43 Y HN -0.205 nan 8.280 nan 0.000 0.452 44 P HA -0.037 nan 4.420 nan 0.000 0.220 44 P C -0.468 176.930 177.300 0.163 0.000 1.152 44 P CA 0.867 64.057 63.100 0.150 0.000 0.812 44 P CB 0.481 32.247 31.700 0.109 0.000 0.792 45 V N 0.696 120.727 119.914 0.196 0.000 2.435 45 V HA 0.393 4.513 4.120 -0.000 0.000 0.290 45 V C -0.174 176.016 176.094 0.160 0.000 1.030 45 V CA -0.534 61.853 62.300 0.144 0.000 0.881 45 V CB 1.586 33.466 31.823 0.095 0.000 0.983 45 V HN -0.032 nan 8.190 nan 0.000 0.445 46 Q N 4.665 124.535 119.800 0.117 0.000 2.337 46 Q HA 0.602 4.942 4.340 -0.000 0.000 0.260 46 Q C -1.790 174.214 176.000 0.007 0.000 0.982 46 Q CA -0.417 55.422 55.803 0.061 0.000 0.734 46 Q CB 1.630 30.482 28.738 0.189 0.000 1.272 46 Q HN 0.797 nan 8.270 nan 0.000 0.461 47 I N 2.410 122.956 120.570 -0.040 0.000 2.406 47 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 47 I C -0.407 175.853 176.117 0.238 0.000 0.999 47 I CA -0.585 60.759 61.300 0.073 0.000 1.124 47 I CB 2.152 40.170 38.000 0.029 0.000 1.289 47 I HN 0.480 nan 8.210 nan 0.000 0.441 48 S N 5.861 121.689 115.700 0.213 0.000 2.578 48 S HA 0.605 5.075 4.470 -0.000 0.000 0.301 48 S C -0.706 173.916 174.600 0.036 0.000 1.091 48 S CA -0.603 57.680 58.200 0.139 0.000 1.032 48 S CB 2.183 65.409 63.200 0.043 0.000 1.064 48 S HN 0.417 nan 8.310 nan 0.000 0.508 49 L N 2.878 123.937 121.223 -0.274 0.000 2.265 49 L HA 0.574 4.914 4.340 -0.000 0.000 0.289 49 L C -1.277 175.517 176.870 -0.126 0.000 1.033 49 L CA -0.123 54.522 54.840 -0.325 0.000 0.814 49 L CB 0.079 41.767 42.059 -0.619 0.000 1.203 49 L HN 0.586 nan 8.230 nan 0.000 0.423 50 I N 5.834 126.373 120.570 -0.053 0.000 2.339 50 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 50 I C -0.308 175.786 176.117 -0.038 0.000 0.994 50 I CA -0.914 60.364 61.300 -0.037 0.000 1.191 50 I CB 1.709 39.702 38.000 -0.013 0.000 1.343 50 I HN 0.234 nan 8.210 nan 0.000 0.458 51 V N 7.246 127.135 119.914 -0.042 0.000 2.479 51 V HA 0.013 4.133 4.120 -0.000 0.000 0.281 51 V C 1.259 177.333 176.094 -0.034 0.000 1.031 51 V CA 0.268 62.545 62.300 -0.039 0.000 1.038 51 V CB 0.735 32.534 31.823 -0.040 0.000 0.981 51 V HN 0.795 nan 8.190 nan 0.000 0.478 52 E N 2.998 123.174 120.200 -0.041 0.000 2.371 52 E HA 0.017 4.367 4.350 -0.000 0.000 0.194 52 E C 0.131 176.714 176.600 -0.028 0.000 1.012 52 E CA 0.461 56.839 56.400 -0.036 0.000 0.860 52 E CB 0.483 30.153 29.700 -0.050 0.000 0.811 52 E HN 0.751 nan 8.360 nan 0.000 0.502 53 E N 0.134 120.319 120.200 -0.025 0.000 2.288 53 E HA 0.237 4.587 4.350 -0.000 0.000 0.268 53 E C -1.139 175.455 176.600 -0.011 0.000 0.885 53 E CA -0.453 55.937 56.400 -0.017 0.000 0.767 53 E CB 2.083 31.773 29.700 -0.018 0.000 1.220 53 E HN -0.196 nan 8.360 nan 0.000 0.427 54 T N 1.939 116.490 114.554 -0.005 0.000 2.799 54 T HA 0.349 4.699 4.350 -0.000 0.000 0.296 54 T C -0.120 174.583 174.700 0.005 0.000 0.947 54 T CA -0.277 61.824 62.100 0.001 0.000 1.141 54 T CB -0.097 68.774 68.868 0.004 0.000 0.891 54 T HN 0.338 nan 8.240 nan 0.000 0.533 55 V N 1.678 121.597 119.914 0.008 0.000 3.130 55 V HA 0.629 4.749 4.120 -0.000 0.000 0.308 55 V C -1.507 174.601 176.094 0.024 0.000 1.413 55 V CA -1.341 60.969 62.300 0.016 0.000 1.053 55 V CB 2.193 34.023 31.823 0.012 0.000 1.075 55 V HN 0.618 nan 8.190 nan 0.000 0.465 56 Q N 0.982 120.804 119.800 0.037 0.000 2.325 56 Q HA 0.701 5.041 4.340 -0.000 0.000 0.270 56 Q C -1.625 174.403 176.000 0.048 0.000 1.020 56 Q CA -0.472 55.360 55.803 0.048 0.000 0.785 56 Q CB 2.376 31.158 28.738 0.073 0.000 1.259 56 Q HN 0.660 nan 8.270 nan 0.000 0.452 57 L N 3.011 124.252 121.223 0.031 0.000 2.280 57 L HA 0.529 4.869 4.340 -0.000 0.000 0.287 57 L C 0.221 177.112 176.870 0.035 0.000 1.023 57 L CA -0.805 54.051 54.840 0.027 0.000 0.819 57 L CB 0.996 43.052 42.059 -0.004 0.000 1.212 57 L HN 0.370 nan 8.230 nan 0.000 0.420 58 R N 1.599 122.133 120.500 0.058 0.000 2.694 58 R HA 0.039 4.379 4.340 -0.000 0.000 0.268 58 R C 1.262 177.645 176.300 0.139 0.000 1.061 58 R CA -0.517 55.638 56.100 0.092 0.000 1.133 58 R CB 0.554 30.915 30.300 0.101 0.000 1.020 58 R HN 0.663 nan 8.270 nan 0.000 0.475 59 H N 1.465 120.503 119.070 -0.053 0.000 2.422 59 H HA -0.091 4.465 4.556 -0.000 0.000 0.298 59 H C 1.638 176.939 175.328 -0.044 0.000 1.098 59 H CA 1.769 57.785 56.048 -0.053 0.000 1.315 59 H CB -0.763 28.971 29.762 -0.047 0.000 1.382 59 H HN 0.792 nan 8.280 nan 0.000 0.523 60 G N -0.180 108.411 108.800 -0.349 0.000 2.422 60 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 60 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 60 G C 1.995 176.823 174.900 -0.119 0.000 1.140 60 G CA 0.981 45.888 45.100 -0.322 0.000 0.775 60 G HN 0.562 nan 8.290 nan 0.000 0.545 61 S N -0.390 115.284 115.700 -0.044 0.000 2.395 61 S HA 0.021 4.491 4.470 -0.000 0.000 0.225 61 S C 2.319 176.920 174.600 0.002 0.000 1.027 61 S CA 0.375 58.572 58.200 -0.005 0.000 0.965 61 S CB -0.148 63.065 63.200 0.022 0.000 0.812 61 S HN 0.091 nan 8.310 nan 0.000 0.482 62 L N 1.877 123.090 121.223 -0.015 0.000 2.046 62 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 62 L C 2.577 179.443 176.870 -0.007 0.000 1.077 62 L CA 1.864 56.687 54.840 -0.029 0.000 0.747 62 L CB -1.620 40.383 42.059 -0.094 0.000 0.896 62 L HN 0.413 nan 8.230 nan 0.000 0.432 63 E N 0.143 120.312 120.200 -0.052 0.000 2.072 63 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 63 E C 2.190 178.773 176.600 -0.028 0.000 0.985 63 E CA 1.426 57.791 56.400 -0.057 0.000 0.801 63 E CB -0.115 29.526 29.700 -0.098 0.000 0.750 63 E HN 0.303 nan 8.360 nan 0.000 0.452 64 A N 0.329 123.131 122.820 -0.030 0.000 1.940 64 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 64 A C 2.425 180.008 177.584 -0.002 0.000 1.176 64 A CA 2.530 54.555 52.037 -0.020 0.000 0.631 64 A CB -0.926 18.062 19.000 -0.020 0.000 0.814 64 A HN 0.457 nan 8.150 nan 0.000 0.446 65 S N -0.876 114.846 115.700 0.037 0.000 2.371 65 S HA -0.076 4.394 4.470 -0.000 0.000 0.221 65 S C 2.086 176.684 174.600 -0.004 0.000 1.036 65 S CA 0.815 59.042 58.200 0.046 0.000 0.965 65 S CB -0.518 62.766 63.200 0.140 0.000 0.845 65 S HN 0.542 nan 8.310 nan 0.000 0.475 66 R N 0.677 121.247 120.500 0.117 0.000 2.096 66 R HA -0.106 4.234 4.340 -0.000 0.000 0.240 66 R C 2.290 178.544 176.300 -0.077 0.000 1.139 66 R CA 1.680 57.792 56.100 0.019 0.000 0.952 66 R CB -0.833 29.586 30.300 0.199 0.000 0.854 66 R HN 0.481 nan 8.270 nan 0.000 0.436 67 L N 1.018 122.221 121.223 -0.033 0.000 1.970 67 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 67 L C 2.529 179.369 176.870 -0.050 0.000 1.071 67 L CA 2.563 57.381 54.840 -0.036 0.000 0.751 67 L CB -0.871 41.171 42.059 -0.028 0.000 0.889 67 L HN 0.339 nan 8.230 nan 0.000 0.432 68 S N -0.904 114.762 115.700 -0.056 0.000 2.440 68 S HA -0.137 4.333 4.470 -0.000 0.000 0.238 68 S C 1.905 176.455 174.600 -0.084 0.000 1.010 68 S CA 0.970 59.132 58.200 -0.063 0.000 0.972 68 S CB -0.685 62.474 63.200 -0.069 0.000 0.774 68 S HN 0.518 nan 8.310 nan 0.000 0.501 69 A N 2.348 125.091 122.820 -0.129 0.000 1.850 69 A HA 0.092 4.412 4.320 -0.000 0.000 0.212 69 A C 2.241 179.761 177.584 -0.107 0.000 1.208 69 A CA 0.986 52.933 52.037 -0.149 0.000 0.609 69 A CB -1.023 17.810 19.000 -0.280 0.000 0.860 69 A HN 0.625 nan 8.150 nan 0.000 0.448 70 N N -0.484 118.152 118.700 -0.107 0.000 2.166 70 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 70 N C 1.997 177.484 175.510 -0.039 0.000 1.019 70 N CA 0.951 53.965 53.050 -0.060 0.000 0.856 70 N CB -0.171 38.317 38.487 0.002 0.000 0.993 70 N HN 0.427 nan 8.380 nan 0.000 0.426 71 R N -0.320 120.166 120.500 -0.024 0.000 2.152 71 R HA -0.178 4.162 4.340 -0.000 0.000 0.232 71 R C 1.983 178.276 176.300 -0.011 0.000 1.117 71 R CA 1.320 57.413 56.100 -0.012 0.000 0.981 71 R CB -0.225 30.071 30.300 -0.008 0.000 0.870 71 R HN 0.391 nan 8.270 nan 0.000 0.451 72 H N 0.075 119.077 119.070 -0.114 0.000 2.372 72 H HA 0.031 4.587 4.556 -0.000 0.000 0.301 72 H C 1.903 177.128 175.328 -0.171 0.000 1.065 72 H CA 1.421 57.394 56.048 -0.125 0.000 1.364 72 H CB -0.083 29.600 29.762 -0.131 0.000 1.406 72 H HN 0.093 nan 8.280 nan 0.000 0.521 73 L N -0.160 120.906 121.223 -0.262 0.000 2.083 73 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 73 L C 2.352 179.024 176.870 -0.330 0.000 1.083 73 L CA 1.136 55.693 54.840 -0.472 0.000 0.752 73 L CB -0.347 41.245 42.059 -0.778 0.000 0.899 73 L HN 0.348 nan 8.230 nan 0.000 0.433 74 I N 0.002 120.482 120.570 -0.150 0.000 2.286 74 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 74 I C 2.622 178.674 176.117 -0.108 0.000 1.115 74 I CA 1.373 62.646 61.300 -0.045 0.000 1.392 74 I CB -0.219 37.780 38.000 -0.001 0.000 1.065 74 I HN 0.252 nan 8.210 nan 0.000 0.418 75 K N 0.433 120.730 120.400 -0.172 0.000 2.296 75 K HA -0.108 4.212 4.320 -0.000 0.000 0.200 75 K C 1.706 178.148 176.600 -0.264 0.000 1.048 75 K CA 0.972 57.149 56.287 -0.182 0.000 0.966 75 K CB 0.314 32.721 32.500 -0.155 0.000 0.754 75 K HN 0.201 nan 8.250 nan 0.000 0.466 76 E N -0.230 119.725 120.200 -0.408 0.000 2.372 76 E HA 0.063 4.413 4.350 -0.000 0.000 0.201 76 E C 1.455 177.783 176.600 -0.454 0.000 0.938 76 E CA 0.374 56.463 56.400 -0.519 0.000 0.944 76 E CB 0.654 29.847 29.700 -0.845 0.000 0.937 76 E HN 0.293 nan 8.360 nan 0.000 0.495 77 L N -0.581 120.451 121.223 -0.317 0.000 2.781 77 L HA 0.363 4.703 4.340 -0.000 0.000 0.245 77 L C 0.742 177.590 176.870 -0.036 0.000 1.118 77 L CA 0.195 54.939 54.840 -0.160 0.000 0.918 77 L CB 0.547 42.557 42.059 -0.081 0.000 1.246 77 L HN 0.025 nan 8.230 nan 0.000 0.526 78 G N 1.036 109.810 108.800 -0.044 0.000 2.675 78 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.686 78 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.686 78 G C 0.084 175.011 174.900 0.046 0.000 1.215 78 G CA -0.502 44.594 45.100 -0.006 0.000 0.777 78 G HN 0.244 nan 8.290 nan 0.000 0.638 79 E N 0.174 120.389 120.200 0.024 0.000 2.396 79 E HA -0.074 4.276 4.350 -0.000 0.000 0.200 79 E C 1.272 177.887 176.600 0.025 0.000 1.023 79 E CA 1.483 57.902 56.400 0.032 0.000 0.857 79 E CB 0.108 29.815 29.700 0.012 0.000 0.775 79 E HN 0.625 nan 8.360 nan 0.000 0.525 80 E N -0.240 119.971 120.200 0.019 0.000 3.428 80 E HA 0.164 4.514 4.350 -0.000 0.000 0.191 80 E C 0.044 176.643 176.600 -0.002 0.000 0.980 80 E CA -0.457 55.935 56.400 -0.013 0.000 1.305 80 E CB 1.168 30.860 29.700 -0.013 0.000 1.105 80 E HN 0.119 nan 8.360 nan 0.000 0.455 81 G N 0.632 109.470 108.800 0.065 0.000 2.699 81 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.246 81 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.246 81 G C -0.106 174.845 174.900 0.085 0.000 1.219 81 G CA -0.272 44.911 45.100 0.139 0.000 0.866 81 G HN 0.073 nan 8.290 nan 0.000 0.572 82 D N 0.064 120.567 120.400 0.172 0.000 2.558 82 D HA 0.384 5.024 4.640 -0.000 0.000 0.221 82 D C -0.614 175.897 176.300 0.351 0.000 1.143 82 D CA -0.064 54.061 54.000 0.207 0.000 1.010 82 D CB -0.532 40.382 40.800 0.190 0.000 1.068 82 D HN 0.381 nan 8.370 nan 0.000 0.511 83 Y N -1.185 119.184 120.300 0.114 0.000 2.713 83 Y HA 0.493 5.043 4.550 -0.000 0.000 0.335 83 Y C -1.870 173.967 175.900 -0.106 0.000 1.222 83 Y CA -1.436 56.586 58.100 -0.129 0.000 1.061 83 Y CB 0.900 39.289 38.460 -0.118 0.000 1.314 83 Y HN -0.003 nan 8.280 nan 0.000 0.453 84 K N 2.597 122.939 120.400 -0.097 0.000 2.619 84 K HA 0.562 4.882 4.320 -0.000 0.000 0.251 84 K C -2.055 174.698 176.600 0.255 0.000 0.987 84 K CA -0.812 55.486 56.287 0.019 0.000 0.844 84 K CB 2.336 34.851 32.500 0.025 0.000 1.237 84 K HN 0.974 nan 8.250 nan 0.000 0.447 85 M N 2.221 121.989 119.600 0.281 0.000 2.472 85 M HA 0.422 4.902 4.480 -0.000 0.000 0.331 85 M C -1.326 175.134 176.300 0.266 0.000 1.170 85 M CA -0.065 55.386 55.300 0.251 0.000 1.009 85 M CB 2.413 35.145 32.600 0.221 0.000 1.672 85 M HN 0.782 nan 8.290 nan 0.000 0.453 86 T N 4.515 119.243 114.554 0.289 0.000 2.881 86 T HA 0.445 4.795 4.350 -0.000 0.000 0.290 86 T C -1.366 173.516 174.700 0.303 0.000 1.000 86 T CA -0.575 61.699 62.100 0.290 0.000 0.978 86 T CB 1.448 70.496 68.868 0.300 0.000 0.997 86 T HN 0.598 nan 8.240 nan 0.000 0.443 87 L N 5.144 126.508 121.223 0.235 0.000 2.288 87 L HA 0.412 4.752 4.340 -0.000 0.000 0.283 87 L C 1.592 178.485 176.870 0.038 0.000 1.072 87 L CA -0.389 54.451 54.840 0.001 0.000 0.862 87 L CB 0.174 42.156 42.059 -0.129 0.000 1.245 87 L HN 0.595 nan 8.230 nan 0.000 0.432 88 R N 1.810 122.317 120.500 0.012 0.000 2.189 88 R HA 0.068 4.408 4.340 -0.000 0.000 0.218 88 R C -0.057 176.335 176.300 0.153 0.000 1.074 88 R CA 0.328 56.497 56.100 0.116 0.000 0.991 88 R CB -0.342 30.019 30.300 0.101 0.000 0.883 88 R HN 0.352 nan 8.270 nan 0.000 0.457 89 K N 1.295 121.697 120.400 0.004 0.000 2.118 89 K HA 0.307 4.627 4.320 -0.000 0.000 0.267 89 K C -0.830 175.772 176.600 0.003 0.000 0.991 89 K CA -0.470 55.854 56.287 0.062 0.000 0.916 89 K CB 0.766 33.242 32.500 -0.040 0.000 1.041 89 K HN -0.105 nan 8.250 nan 0.000 0.455 90 F N 2.416 122.351 119.950 -0.024 0.000 2.532 90 F HA 0.283 4.810 4.527 -0.000 0.000 0.321 90 F C -1.708 173.904 175.800 -0.313 0.000 1.089 90 F CA -2.310 55.596 58.000 -0.156 0.000 0.926 90 F CB 1.894 40.677 39.000 -0.361 0.000 1.168 90 F HN 0.308 nan 8.300 nan 0.000 0.459 91 P HA 0.075 nan 4.420 nan 0.000 0.244 91 P C 0.136 177.344 177.300 -0.153 0.000 1.769 91 P CA 0.254 63.297 63.100 -0.094 0.000 1.102 91 P CB -0.081 31.595 31.700 -0.040 0.000 1.937 92 H N 0.196 119.311 119.070 0.075 0.000 2.448 92 H HA -0.008 4.548 4.556 -0.000 0.000 0.292 92 H C 0.942 176.280 175.328 0.017 0.000 1.035 92 H CA 0.632 56.703 56.048 0.037 0.000 1.349 92 H CB 0.064 29.845 29.762 0.032 0.000 1.425 92 H HN 0.355 nan 8.280 nan 0.000 0.539 93 Q N 2.216 122.098 119.800 0.136 0.000 2.263 93 Q HA 0.124 4.464 4.340 -0.000 0.000 0.270 93 Q C -0.795 175.245 176.000 0.066 0.000 1.104 93 Q CA -0.058 55.810 55.803 0.109 0.000 0.909 93 Q CB 0.253 29.053 28.738 0.104 0.000 1.214 93 Q HN -0.028 nan 8.270 nan 0.000 0.400 94 V N 6.350 126.321 119.914 0.095 0.000 2.583 94 V HA 0.235 4.355 4.120 -0.000 0.000 0.287 94 V C 0.210 176.407 176.094 0.171 0.000 1.051 94 V CA -0.374 61.977 62.300 0.084 0.000 1.010 94 V CB 0.711 32.551 31.823 0.028 0.000 0.988 94 V HN 0.704 nan 8.190 nan 0.000 0.478 95 L N 5.957 127.192 121.223 0.020 0.000 2.317 95 L HA 0.657 4.997 4.340 -0.000 0.000 0.281 95 L C 0.181 177.041 176.870 -0.017 0.000 1.024 95 L CA -0.657 54.157 54.840 -0.044 0.000 0.810 95 L CB 1.521 43.360 42.059 -0.365 0.000 1.240 95 L HN 0.630 nan 8.230 nan 0.000 0.427 96 R N 1.435 121.946 120.500 0.018 0.000 2.797 96 R HA 0.715 5.055 4.340 -0.000 0.000 0.251 96 R C -0.924 175.421 176.300 0.076 0.000 1.107 96 R CA -0.933 55.157 56.100 -0.018 0.000 1.084 96 R CB 1.871 32.035 30.300 -0.228 0.000 1.205 96 R HN 0.552 nan 8.270 nan 0.000 0.515 97 E N 0.875 121.091 120.200 0.026 0.000 2.343 97 E HA 0.065 4.415 4.350 -0.000 0.000 0.286 97 E C -1.570 175.034 176.600 0.007 0.000 0.915 97 E CA -0.556 55.878 56.400 0.056 0.000 0.784 97 E CB 1.384 31.158 29.700 0.123 0.000 1.251 97 E HN 0.462 nan 8.360 nan 0.000 0.407 98 N N 4.472 123.163 118.700 -0.015 0.000 2.671 98 N HA 0.051 4.791 4.740 -0.000 0.000 0.274 98 N C -0.811 174.705 175.510 0.010 0.000 1.188 98 N CA 0.082 53.127 53.050 -0.007 0.000 1.065 98 N CB 0.155 38.630 38.487 -0.020 0.000 1.415 98 N HN 0.396 nan 8.380 nan 0.000 0.511 112 G N 1.466 110.273 108.800 0.011 0.000 3.193 112 G HA2 0.178 4.138 3.960 -0.000 0.000 0.186 112 G HA3 0.178 4.138 3.960 -0.000 0.000 0.186 112 G C 0.341 175.246 174.900 0.008 0.000 1.536 112 G CA -0.219 44.885 45.100 0.007 0.000 0.943 112 G HN 0.368 nan 8.290 nan 0.000 0.781 113 M N 1.304 120.909 119.600 0.007 0.000 2.495 113 M HA 0.323 4.803 4.480 -0.000 0.000 0.237 113 M C 1.033 177.343 176.300 0.016 0.000 1.131 113 M CA -0.184 55.121 55.300 0.008 0.000 1.032 113 M CB -0.413 32.189 32.600 0.003 0.000 1.513 113 M HN 0.323 nan 8.290 nan 0.000 0.488 114 R N 1.183 121.693 120.500 0.017 0.000 2.347 114 R HA 0.390 4.730 4.340 -0.000 0.000 0.304 114 R C 0.374 176.693 176.300 0.031 0.000 1.072 114 R CA 0.686 56.799 56.100 0.021 0.000 0.980 114 R CB 0.389 30.699 30.300 0.017 0.000 0.986 114 R HN 0.281 nan 8.270 nan 0.000 0.448 115 A N 3.122 125.965 122.820 0.038 0.000 2.610 115 A HA -0.240 4.080 4.320 -0.000 0.000 0.299 115 A C 1.063 178.694 177.584 0.079 0.000 1.487 115 A CA 0.956 53.026 52.037 0.056 0.000 0.743 115 A CB -1.834 17.194 19.000 0.046 0.000 1.070 115 A HN 1.034 nan 8.150 nan 0.000 0.439 116 A N -0.689 122.176 122.820 0.076 0.000 2.206 116 A HA 0.367 4.687 4.320 -0.000 0.000 0.211 116 A C 0.603 178.237 177.584 0.083 0.000 1.158 116 A CA 0.633 52.708 52.037 0.063 0.000 0.761 116 A CB -0.243 18.775 19.000 0.030 0.000 0.801 116 A HN 1.602 nan 8.150 nan 0.000 0.473 117 F N 1.652 121.595 119.950 -0.011 0.000 2.571 117 F HA 0.357 4.884 4.527 -0.000 0.000 0.390 117 F C 1.276 177.075 175.800 -0.003 0.000 1.043 117 F CA 0.006 57.995 58.000 -0.019 0.000 1.164 117 F CB 0.100 39.089 39.000 -0.017 0.000 1.049 117 F HN 0.190 nan 8.300 nan 0.000 0.552 118 G N 5.619 114.241 108.800 -0.296 0.000 2.716 118 G HA2 0.221 4.181 3.960 -0.000 0.000 0.251 118 G HA3 0.221 4.181 3.960 -0.000 0.000 0.251 118 G C -0.934 173.955 174.900 -0.018 0.000 1.224 118 G CA -0.752 44.265 45.100 -0.139 0.000 0.891 118 G HN 0.827 nan 8.290 nan 0.000 0.561 119 K N -1.187 119.232 120.400 0.031 0.000 2.156 119 K HA 0.577 4.897 4.320 -0.000 0.000 0.250 119 K C -0.849 175.791 176.600 0.066 0.000 0.955 119 K CA -1.025 55.313 56.287 0.084 0.000 0.855 119 K CB 1.742 34.288 32.500 0.077 0.000 1.101 119 K HN 0.124 nan 8.250 nan 0.000 0.434 120 I N 2.913 123.540 120.570 0.096 0.000 2.581 120 I HA -0.115 4.055 4.170 -0.000 0.000 0.285 120 I C 0.889 177.021 176.117 0.026 0.000 1.129 120 I CA 0.237 61.581 61.300 0.074 0.000 1.397 120 I CB 1.062 39.117 38.000 0.090 0.000 1.399 120 I HN 0.687 nan 8.210 nan 0.000 0.537 121 V N 3.083 122.990 119.914 -0.013 0.000 3.604 121 V HA 0.799 4.919 4.120 -0.000 0.000 0.277 121 V C 0.655 176.690 176.094 -0.098 0.000 1.399 121 V CA 0.662 62.940 62.300 -0.036 0.000 1.034 121 V CB -0.138 31.675 31.823 -0.017 0.000 0.824 121 V HN 0.834 nan 8.190 nan 0.000 0.439 122 G N 0.262 108.964 108.800 -0.163 0.000 2.341 122 G HA2 0.557 4.517 3.960 -0.000 0.000 0.299 122 G HA3 0.557 4.517 3.960 -0.000 0.000 0.299 122 G C -0.864 173.848 174.900 -0.313 0.000 1.274 122 G CA 0.241 45.171 45.100 -0.282 0.000 0.853 122 G HN 0.771 nan 8.290 nan 0.000 0.493 123 T N -2.490 111.787 114.554 -0.461 0.000 2.883 123 T HA 0.959 5.309 4.350 -0.000 0.000 0.301 123 T C -0.367 174.212 174.700 -0.200 0.000 1.158 123 T CA -0.021 61.904 62.100 -0.293 0.000 1.007 123 T CB 1.765 70.465 68.868 -0.279 0.000 1.186 123 T HN 2.306 nan 8.240 nan 0.000 0.499 124 A N 0.463 123.233 122.820 -0.082 0.000 2.609 124 A HA 0.951 5.271 4.320 -0.000 0.000 0.291 124 A C -0.992 176.597 177.584 0.009 0.000 1.096 124 A CA -0.768 51.258 52.037 -0.018 0.000 0.684 124 A CB 1.162 20.163 19.000 0.001 0.000 1.282 124 A HN 1.647 nan 8.150 nan 0.000 0.412 125 A N 0.844 123.673 122.820 0.015 0.000 2.304 125 A HA 0.711 5.031 4.320 -0.000 0.000 0.323 125 A C -0.088 177.519 177.584 0.038 0.000 1.195 125 A CA -0.581 51.472 52.037 0.028 0.000 0.826 125 A CB 0.514 19.512 19.000 -0.002 0.000 1.184 125 A HN 0.696 nan 8.150 nan 0.000 0.496 126 R N 1.689 122.227 120.500 0.063 0.000 2.202 126 R HA 0.454 4.794 4.340 -0.000 0.000 0.334 126 R C -1.242 175.082 176.300 0.039 0.000 1.036 126 R CA -0.248 55.884 56.100 0.053 0.000 0.878 126 R CB 1.206 31.545 30.300 0.065 0.000 1.067 126 R HN 0.452 nan 8.270 nan 0.000 0.457 127 V N 4.572 124.498 119.914 0.019 0.000 2.409 127 V HA 0.152 4.271 4.120 -0.000 0.000 0.291 127 V C -0.041 176.056 176.094 0.005 0.000 1.020 127 V CA -0.964 61.339 62.300 0.005 0.000 0.848 127 V CB 1.663 33.473 31.823 -0.021 0.000 0.990 127 V HN 0.604 nan 8.190 nan 0.000 0.430 128 Q N 2.643 122.448 119.800 0.008 0.000 2.340 128 Q HA 0.539 4.879 4.340 -0.000 0.000 0.249 128 Q C 0.433 176.432 176.000 -0.001 0.000 0.957 128 Q CA -0.222 55.585 55.803 0.006 0.000 0.882 128 Q CB 1.468 30.212 28.738 0.010 0.000 1.235 128 Q HN 0.880 nan 8.270 nan 0.000 0.439 129 A N 0.615 123.433 122.820 -0.003 0.000 2.520 129 A HA 0.396 4.716 4.320 -0.000 0.000 0.235 129 A C 1.218 178.798 177.584 -0.006 0.000 1.065 129 A CA 0.875 52.907 52.037 -0.008 0.000 0.764 129 A CB -0.415 18.580 19.000 -0.008 0.000 1.002 129 A HN 1.041 nan 8.150 nan 0.000 0.502 130 G N 0.828 109.622 108.800 -0.010 0.000 2.176 130 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.253 130 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.253 130 G C 0.095 174.992 174.900 -0.004 0.000 0.979 130 G CA 0.531 45.627 45.100 -0.006 0.000 0.641 130 G HN 0.880 nan 8.290 nan 0.000 0.530 131 E N 0.294 120.488 120.200 -0.009 0.000 2.314 131 E HA 0.414 4.764 4.350 -0.000 0.000 0.262 131 E C 0.178 176.763 176.600 -0.024 0.000 1.093 131 E CA -0.426 55.968 56.400 -0.010 0.000 0.908 131 E CB 0.504 30.199 29.700 -0.008 0.000 1.091 131 E HN 0.499 nan 8.360 nan 0.000 0.425 132 Q N 1.608 121.396 119.800 -0.020 0.000 2.322 132 Q HA 0.128 4.468 4.340 -0.000 0.000 0.256 132 Q C 0.280 176.230 176.000 -0.083 0.000 0.960 132 Q CA -0.246 55.534 55.803 -0.037 0.000 0.934 132 Q CB 1.392 30.129 28.738 -0.002 0.000 1.200 132 Q HN 0.380 nan 8.270 nan 0.000 0.435 133 L N 2.712 123.842 121.223 -0.155 0.000 2.130 133 L HA 0.286 4.626 4.340 -0.000 0.000 0.200 133 L C -0.453 176.140 176.870 -0.460 0.000 1.075 133 L CA 1.517 56.163 54.840 -0.324 0.000 0.768 133 L CB 0.469 42.298 42.059 -0.384 0.000 0.933 133 L HN 0.490 nan 8.230 nan 0.000 0.451 134 F N -0.941 118.886 119.950 -0.205 0.000 2.546 134 F HA 0.541 5.068 4.527 -0.000 0.000 0.320 134 F C -0.223 175.483 175.800 -0.158 0.000 1.076 134 F CA -0.758 57.120 58.000 -0.204 0.000 0.928 134 F CB 2.045 40.808 39.000 -0.395 0.000 1.189 134 F HN -0.389 nan 8.300 nan 0.000 0.465 135 T N 2.209 116.885 114.554 0.203 0.000 3.031 135 T HA 0.654 5.004 4.350 -0.000 0.000 0.305 135 T C -0.976 173.656 174.700 -0.114 0.000 0.985 135 T CA -0.621 61.500 62.100 0.034 0.000 1.008 135 T CB 1.317 70.141 68.868 -0.074 0.000 1.005 135 T HN 0.710 nan 8.240 nan 0.000 0.444 136 A N 3.098 125.844 122.820 -0.123 0.000 2.340 136 A HA 0.891 5.211 4.320 -0.000 0.000 0.331 136 A C -1.616 175.647 177.584 -0.535 0.000 1.140 136 A CA -0.708 51.184 52.037 -0.242 0.000 0.801 136 A CB 0.897 19.815 19.000 -0.138 0.000 1.234 136 A HN 0.804 nan 8.150 nan 0.000 0.469 137 Y N 0.359 120.587 120.300 -0.120 0.000 2.331 137 Y HA 0.532 5.082 4.550 -0.000 0.000 0.334 137 Y C 0.487 176.057 175.900 -0.550 0.000 0.960 137 Y CA -0.663 57.274 58.100 -0.272 0.000 1.130 137 Y CB 1.798 40.069 38.460 -0.315 0.000 1.164 137 Y HN 0.988 nan 8.280 nan 0.000 0.458 138 C N 0.499 119.737 119.300 -0.103 0.000 3.318 138 C HA 0.615 5.075 4.460 -0.000 0.000 0.329 138 C C -1.076 174.091 174.990 0.294 0.000 1.449 138 C CA -1.152 57.889 59.018 0.038 0.000 1.397 138 C CB 1.650 29.397 27.740 0.013 0.000 1.810 138 C HN 0.793 nan 8.230 nan 0.000 0.449 139 N N 0.833 119.705 118.700 0.288 0.000 2.498 139 N HA 0.303 5.043 4.740 -0.000 0.000 0.287 139 N C 1.363 176.949 175.510 0.127 0.000 1.097 139 N CA -0.275 52.905 53.050 0.216 0.000 0.973 139 N CB 1.934 40.530 38.487 0.181 0.000 1.153 139 N HN 0.674 nan 8.380 nan 0.000 0.472 140 V N 1.964 121.938 119.914 0.099 0.000 2.409 140 V HA -0.314 3.806 4.120 -0.000 0.000 0.261 140 V C 1.881 178.006 176.094 0.051 0.000 1.099 140 V CA 1.825 64.164 62.300 0.065 0.000 1.100 140 V CB -0.635 31.220 31.823 0.052 0.000 0.677 140 V HN 0.691 nan 8.190 nan 0.000 0.460 141 E N -0.147 120.090 120.200 0.062 0.000 2.072 141 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 141 E C 1.509 178.160 176.600 0.085 0.000 0.982 141 E CA 1.155 57.591 56.400 0.060 0.000 0.803 141 E CB -0.174 29.564 29.700 0.063 0.000 0.755 141 E HN 0.640 nan 8.360 nan 0.000 0.453 142 D N 0.432 120.894 120.400 0.104 0.000 2.324 142 D HA 0.056 4.696 4.640 -0.000 0.000 0.235 142 D C 1.343 177.680 176.300 0.061 0.000 1.095 142 D CA 0.174 54.265 54.000 0.152 0.000 0.871 142 D CB 0.291 41.139 40.800 0.080 0.000 0.906 142 D HN 0.103 nan 8.370 nan 0.000 0.522 143 A N 0.899 123.725 122.820 0.011 0.000 1.972 143 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 143 A C 1.997 179.526 177.584 -0.092 0.000 1.169 143 A CA 1.051 53.063 52.037 -0.043 0.000 0.635 143 A CB -0.030 18.957 19.000 -0.021 0.000 0.810 143 A HN -0.015 nan 8.150 nan 0.000 0.446 144 E N -0.493 119.631 120.200 -0.126 0.000 2.358 144 E HA -0.083 4.267 4.350 -0.000 0.000 0.195 144 E C 1.575 178.024 176.600 -0.253 0.000 1.010 144 E CA 0.614 56.895 56.400 -0.199 0.000 0.856 144 E CB -0.354 29.203 29.700 -0.240 0.000 0.795 144 E HN 0.739 nan 8.360 nan 0.000 0.504 145 H N -0.314 118.701 119.070 -0.093 0.000 2.384 145 H HA 0.029 4.585 4.556 -0.000 0.000 0.300 145 H C 2.215 177.451 175.328 -0.153 0.000 1.057 145 H CA 0.856 56.856 56.048 -0.080 0.000 1.370 145 H CB -0.206 29.466 29.762 -0.149 0.000 1.417 145 H HN 0.006 nan 8.280 nan 0.000 0.527 146 V N 1.642 121.459 119.914 -0.160 0.000 2.515 146 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 146 V C 1.959 177.714 176.094 -0.565 0.000 1.058 146 V CA 1.662 63.697 62.300 -0.441 0.000 1.064 146 V CB -0.261 31.274 31.823 -0.480 0.000 0.675 146 V HN 0.275 nan 8.190 nan 0.000 0.461 147 K N -0.345 119.869 120.400 -0.311 0.000 2.148 147 K HA -0.179 4.141 4.320 -0.000 0.000 0.204 147 K C 2.076 178.585 176.600 -0.152 0.000 1.050 147 K CA 1.552 57.724 56.287 -0.192 0.000 0.942 147 K CB -0.060 32.381 32.500 -0.099 0.000 0.724 147 K HN 0.458 nan 8.250 nan 0.000 0.446 148 E N 1.007 121.106 120.200 -0.169 0.000 2.216 148 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 148 E C 1.658 178.073 176.600 -0.309 0.000 0.988 148 E CA 0.951 57.223 56.400 -0.214 0.000 0.834 148 E CB 0.014 29.609 29.700 -0.175 0.000 0.772 148 E HN 0.253 nan 8.360 nan 0.000 0.479 149 A N -0.033 122.645 122.820 -0.237 0.000 1.930 149 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 149 A C 2.132 179.666 177.584 -0.083 0.000 1.175 149 A CA 1.073 52.990 52.037 -0.201 0.000 0.627 149 A CB -0.861 18.028 19.000 -0.185 0.000 0.815 149 A HN 0.418 nan 8.150 nan 0.000 0.443 150 F N -0.945 118.860 119.950 -0.241 0.000 2.206 150 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 150 F C 2.657 178.224 175.800 -0.388 0.000 1.090 150 F CA 0.807 58.675 58.000 -0.219 0.000 1.323 150 F CB -0.070 38.879 39.000 -0.085 0.000 1.028 150 F HN 0.189 nan 8.300 nan 0.000 0.492 151 R N 1.146 121.467 120.500 -0.299 0.000 2.152 151 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 151 R C 2.043 177.840 176.300 -0.838 0.000 1.117 151 R CA 1.043 56.648 56.100 -0.825 0.000 0.981 151 R CB -0.104 29.957 30.300 -0.399 0.000 0.870 151 R HN 0.271 nan 8.270 nan 0.000 0.451 152 R N -0.721 119.505 120.500 -0.456 0.000 2.127 152 R HA 0.072 4.412 4.340 -0.000 0.000 0.217 152 R C 2.194 178.348 176.300 -0.243 0.000 1.074 152 R CA 0.855 56.758 56.100 -0.327 0.000 0.991 152 R CB -0.019 30.115 30.300 -0.278 0.000 0.895 152 R HN 0.151 nan 8.270 nan 0.000 0.450 153 A N 1.311 124.002 122.820 -0.214 0.000 1.872 153 A HA -0.181 4.139 4.320 -0.000 0.000 0.214 153 A C 1.899 179.492 177.584 0.015 0.000 1.187 153 A CA 1.118 53.094 52.037 -0.101 0.000 0.614 153 A CB -0.653 18.260 19.000 -0.145 0.000 0.826 153 A HN 0.514 nan 8.150 nan 0.000 0.442 154 Y N -0.267 120.040 120.300 0.012 0.000 2.639 154 Y HA 0.074 4.624 4.550 -0.000 0.000 0.297 154 Y C 1.362 177.265 175.900 0.006 0.000 1.151 154 Y CA 0.330 58.437 58.100 0.011 0.000 1.335 154 Y CB -1.105 37.356 38.460 0.003 0.000 0.994 154 Y HN 0.244 nan 8.280 nan 0.000 0.548 155 N N 0.931 119.748 118.700 0.196 0.000 2.412 155 N HA -0.020 4.720 4.740 -0.000 0.000 0.184 155 N C 0.519 176.080 175.510 0.087 0.000 1.101 155 N CA 0.421 53.567 53.050 0.160 0.000 0.881 155 N CB 0.083 38.590 38.487 0.032 0.000 0.969 155 N HN 0.530 nan 8.380 nan 0.000 0.459 156 K N 0.710 121.154 120.400 0.073 0.000 2.455 156 K HA 0.274 4.594 4.320 -0.000 0.000 0.206 156 K C 0.064 176.701 176.600 0.062 0.000 1.027 156 K CA 0.043 56.361 56.287 0.051 0.000 1.113 156 K CB 0.686 33.202 32.500 0.026 0.000 0.850 156 K HN 0.196 nan 8.250 nan 0.000 0.503 157 I N -4.432 116.185 120.570 0.079 0.000 2.865 157 I HA 0.310 4.480 4.170 -0.000 0.000 0.302 157 I C 0.908 177.056 176.117 0.051 0.000 1.140 157 I CA -0.970 60.368 61.300 0.063 0.000 1.021 157 I CB 1.967 40.006 38.000 0.065 0.000 1.233 157 I HN -0.266 nan 8.210 nan 0.000 0.427 158 T N 1.794 116.369 114.554 0.036 0.000 2.624 158 T HA -0.044 4.306 4.350 -0.000 0.000 0.268 158 T C -1.185 173.520 174.700 0.009 0.000 1.041 158 T CA 1.721 63.836 62.100 0.024 0.000 1.159 158 T CB -1.461 67.421 68.868 0.022 0.000 0.863 158 T HN 0.648 nan 8.240 nan 0.000 0.434 159 P HA 0.319 nan 4.420 nan 0.000 0.274 159 P C -0.617 176.654 177.300 -0.048 0.000 1.256 159 P CA -0.151 62.936 63.100 -0.021 0.000 0.795 159 P CB 0.682 32.369 31.700 -0.022 0.000 1.038 160 S N -0.675 114.975 115.700 -0.084 0.000 2.652 160 S HA 0.495 4.965 4.470 -0.000 0.000 0.270 160 S C 0.015 174.515 174.600 -0.166 0.000 1.243 160 S CA -0.319 57.782 58.200 -0.165 0.000 0.999 160 S CB 0.361 63.474 63.200 -0.145 0.000 0.973 160 S HN 0.561 nan 8.310 nan 0.000 0.544 161 C N 0.670 119.805 119.300 -0.275 0.000 3.236 161 C HA 0.633 5.093 4.460 -0.000 0.000 0.312 161 C C -0.346 174.555 174.990 -0.149 0.000 1.374 161 C CA -1.048 57.872 59.018 -0.164 0.000 1.455 161 C CB 1.652 29.353 27.740 -0.064 0.000 1.834 161 C HN 0.836 nan 8.230 nan 0.000 0.460 162 R N 0.742 121.214 120.500 -0.046 0.000 2.562 162 R HA 0.644 4.984 4.340 -0.000 0.000 0.298 162 R C -1.227 175.112 176.300 0.065 0.000 0.961 162 R CA -0.417 55.682 56.100 -0.000 0.000 0.881 162 R CB 1.325 31.625 30.300 -0.000 0.000 1.159 162 R HN 0.605 nan 8.270 nan 0.000 0.450 163 I N 2.515 123.158 120.570 0.121 0.000 2.276 163 I HA 0.066 4.236 4.170 -0.000 0.000 0.290 163 I C -0.138 176.061 176.117 0.137 0.000 1.109 163 I CA -0.142 61.275 61.300 0.195 0.000 1.229 163 I CB 0.536 38.692 38.000 0.260 0.000 1.452 163 I HN 0.416 nan 8.210 nan 0.000 0.497 164 D N 4.740 125.209 120.400 0.115 0.000 2.280 164 D HA 0.076 4.716 4.640 -0.000 0.000 0.243 164 D C -0.309 176.046 176.300 0.092 0.000 1.129 164 D CA 0.069 54.119 54.000 0.083 0.000 0.848 164 D CB 1.601 42.436 40.800 0.058 0.000 1.107 164 D HN 0.288 nan 8.370 nan 0.000 0.471 165 S N 2.730 118.473 115.700 0.071 0.000 2.430 165 S HA 0.297 4.767 4.470 -0.000 0.000 0.289 165 S C 0.682 175.317 174.600 0.058 0.000 1.143 165 S CA -0.503 57.733 58.200 0.061 0.000 1.067 165 S CB 0.865 64.093 63.200 0.046 0.000 0.964 165 S HN 0.434 nan 8.310 nan 0.000 0.485 166 S N 5.427 121.165 115.700 0.064 0.000 2.407 166 S HA 0.283 4.753 4.470 -0.000 0.000 0.160 166 S C -2.236 172.407 174.600 0.072 0.000 1.066 166 S CA -0.253 57.987 58.200 0.068 0.000 1.501 166 S CB -1.087 62.160 63.200 0.078 0.000 0.675 166 S HN 0.594 nan 8.310 nan 0.000 0.421 167 P HA 0.562 nan 4.420 nan 0.000 0.279 167 P C -1.543 175.807 177.300 0.083 0.000 1.318 167 P CA 0.365 63.518 63.100 0.088 0.000 0.819 167 P CB 0.633 32.400 31.700 0.111 0.000 0.927 168 A N 3.183 126.041 122.820 0.064 0.000 1.546 168 A HA 0.484 4.804 4.320 -0.000 0.000 0.249 168 A C 0.197 177.806 177.584 0.042 0.000 1.020 168 A CA -0.363 51.707 52.037 0.056 0.000 0.846 168 A CB -0.237 18.796 19.000 0.056 0.000 0.982 168 A HN 0.441 nan 8.150 nan 0.000 0.341 169 G N 0.916 109.738 108.800 0.038 0.000 4.644 169 G HA2 0.398 4.358 3.960 -0.000 0.000 0.307 169 G HA3 0.398 4.358 3.960 -0.000 0.000 0.307 169 G C -0.160 174.756 174.900 0.026 0.000 1.331 169 G CA -0.306 44.812 45.100 0.030 0.000 1.059 169 G HN 0.656 nan 8.290 nan 0.000 0.590 170 N N 0.972 119.688 118.700 0.027 0.000 3.170 170 N HA 0.495 5.235 4.740 -0.000 0.000 0.305 170 N C 0.258 175.778 175.510 0.017 0.000 1.499 170 N CA -0.319 52.745 53.050 0.023 0.000 1.110 170 N CB 1.282 39.786 38.487 0.028 0.000 1.390 170 N HN 0.362 nan 8.380 nan 0.000 0.508 171 A N 0.000 122.829 122.820 0.014 0.000 2.254 171 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 171 A CA 0.000 52.043 52.037 0.010 0.000 0.836 171 A CB 0.000 19.006 19.000 0.010 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486