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 3ofp_1_L DATA FIRST_RESID 1 DATA SEQUENCE ATVNQLVRKP RARKVAKSNV PALEACPQKR GVCTRVYTTT PKKPNSALRK DATA SEQUENCE VCRVRLTNGF EVTSYIGGEG HNLQEHSVIL IRGGRVKDLP GVRYHTVRGA DATA SEQUENCE LDCSGVKDRK QARSKYGVKR PKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 T N 1.564 116.118 114.554 0.000 0.000 2.909 2 T HA 0.397 4.747 4.350 -0.000 0.000 0.289 2 T C 2.095 176.795 174.700 0.000 0.000 1.005 2 T CA 0.116 62.216 62.100 0.000 0.000 1.084 2 T CB 1.372 70.241 68.868 0.000 0.000 0.975 2 T HN 1.272 nan 8.240 nan 0.000 0.509 3 V N 2.068 121.982 119.914 0.000 0.000 2.231 3 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 3 V C 2.219 178.314 176.094 0.000 0.000 1.054 3 V CA 1.700 64.000 62.300 0.000 0.000 1.015 3 V CB -0.899 30.924 31.823 0.000 0.000 0.638 3 V HN 0.783 nan 8.190 nan 0.000 0.444 4 N N 0.216 118.916 118.700 0.000 0.000 2.094 4 N HA -0.286 4.454 4.740 -0.000 0.000 0.191 4 N C 1.942 177.453 175.510 0.001 0.000 1.023 4 N CA 2.314 55.364 53.050 0.001 0.000 0.857 4 N CB -0.350 38.138 38.487 0.000 0.000 1.013 4 N HN 0.704 nan 8.380 nan 0.000 0.426 5 Q N 0.839 120.639 119.800 0.001 0.000 1.943 5 Q HA -0.159 4.181 4.340 -0.000 0.000 0.213 5 Q C 2.111 178.111 176.000 0.001 0.000 1.017 5 Q CA 2.013 57.817 55.803 0.001 0.000 0.874 5 Q CB -0.325 28.413 28.738 0.001 0.000 0.960 5 Q HN 0.303 nan 8.270 nan 0.000 0.417 6 L N -0.707 120.516 121.223 0.001 0.000 2.201 6 L HA -0.072 4.268 4.340 -0.000 0.000 0.212 6 L C 1.836 178.707 176.870 0.001 0.000 1.105 6 L CA 0.611 55.451 54.840 0.001 0.000 0.775 6 L CB -0.649 41.411 42.059 0.001 0.000 0.913 6 L HN 0.052 nan 8.230 nan 0.000 0.440 7 V N -0.034 119.881 119.914 0.001 0.000 3.559 7 V HA -0.107 4.013 4.120 -0.000 0.000 0.272 7 V C 2.082 178.176 176.094 0.001 0.000 1.235 7 V CA 1.210 63.511 62.300 0.001 0.000 1.192 7 V CB -1.230 30.593 31.823 0.001 0.000 0.930 7 V HN 0.523 nan 8.190 nan 0.000 0.492 8 R N -0.167 120.334 120.500 0.001 0.000 2.771 8 R HA 0.183 4.523 4.340 -0.000 0.000 0.177 8 R C -0.326 175.975 176.300 0.001 0.000 0.937 8 R CA 0.019 56.119 56.100 0.001 0.000 1.536 8 R CB 0.730 31.031 30.300 0.001 0.000 1.696 8 R HN 0.378 nan 8.270 nan 0.000 0.550 9 K N 1.269 121.670 120.400 0.001 0.000 2.664 9 K HA 0.382 4.702 4.320 -0.000 0.000 0.234 9 K C -2.796 173.805 176.600 0.001 0.000 0.980 9 K CA -1.753 54.535 56.287 0.001 0.000 0.996 9 K CB 1.933 34.434 32.500 0.001 0.000 1.190 9 K HN -0.069 nan 8.250 nan 0.000 0.479 10 P HA 0.174 nan 4.420 nan 0.000 0.274 10 P C -0.483 176.818 177.300 0.001 0.000 1.260 10 P CA -0.749 62.352 63.100 0.001 0.000 0.793 10 P CB 0.563 32.264 31.700 0.001 0.000 1.048 11 R N 0.174 120.675 120.500 0.001 0.000 2.585 11 R HA 0.303 4.643 4.340 -0.000 0.000 0.275 11 R C 0.012 176.312 176.300 0.001 0.000 1.018 11 R CA 0.096 56.197 56.100 0.001 0.000 1.072 11 R CB -0.707 29.593 30.300 0.001 0.000 0.953 11 R HN 0.506 nan 8.270 nan 0.000 0.419 12 A N 4.765 127.586 122.820 0.001 0.000 2.540 12 A HA 0.252 4.572 4.320 -0.000 0.000 0.340 12 A C 0.341 177.926 177.584 0.002 0.000 1.424 12 A CA -0.581 51.457 52.037 0.002 0.000 0.940 12 A CB 0.183 19.184 19.000 0.002 0.000 1.149 12 A HN 0.617 nan 8.150 nan 0.000 0.505 13 R N 2.186 122.687 120.500 0.002 0.000 2.234 13 R HA 0.296 4.636 4.340 -0.000 0.000 0.324 13 R C -0.188 176.114 176.300 0.002 0.000 1.054 13 R CA -0.361 55.740 56.100 0.002 0.000 0.912 13 R CB 0.499 30.800 30.300 0.002 0.000 1.030 13 R HN 0.613 nan 8.270 nan 0.000 0.455 14 K N 3.793 124.194 120.400 0.002 0.000 2.264 14 K HA 0.136 4.456 4.320 -0.000 0.000 0.277 14 K C -0.506 176.096 176.600 0.003 0.000 1.067 14 K CA -0.747 55.542 56.287 0.003 0.000 0.900 14 K CB 1.528 34.029 32.500 0.003 0.000 1.124 14 K HN 0.331 nan 8.250 nan 0.000 0.469 15 V N 2.857 122.774 119.914 0.004 0.000 2.416 15 V HA 0.272 4.392 4.120 -0.000 0.000 0.267 15 V C 0.862 176.958 176.094 0.005 0.000 1.007 15 V CA -0.267 62.036 62.300 0.004 0.000 1.102 15 V CB -1.315 30.512 31.823 0.005 0.000 1.035 15 V HN 0.892 nan 8.190 nan 0.000 0.473 16 A N 5.599 128.421 122.820 0.003 0.000 2.454 16 A HA 0.398 4.718 4.320 -0.000 0.000 0.256 16 A C 0.750 178.337 177.584 0.004 0.000 1.132 16 A CA 0.253 52.292 52.037 0.003 0.000 0.810 16 A CB 0.121 19.121 19.000 0.000 0.000 1.083 16 A HN 1.119 nan 8.150 nan 0.000 0.516 17 K N 0.184 120.586 120.400 0.004 0.000 2.316 17 K HA 0.508 4.828 4.320 -0.000 0.000 0.251 17 K C -0.292 176.309 176.600 0.001 0.000 0.934 17 K CA -0.056 56.235 56.287 0.006 0.000 0.802 17 K CB 1.282 33.788 32.500 0.010 0.000 1.171 17 K HN 0.720 nan 8.250 nan 0.000 0.426 18 S N 0.997 116.698 115.700 0.002 0.000 2.568 18 S HA -0.013 4.457 4.470 -0.000 0.000 0.282 18 S C 0.440 175.035 174.600 -0.009 0.000 1.338 18 S CA 0.065 58.263 58.200 -0.003 0.000 1.045 18 S CB -0.325 62.874 63.200 -0.002 0.000 0.873 18 S HN 0.768 nan 8.310 nan 0.000 0.516 19 N N 1.408 120.094 118.700 -0.023 0.000 2.380 19 N HA 0.240 4.980 4.740 -0.000 0.000 0.255 19 N C -0.127 175.336 175.510 -0.079 0.000 1.158 19 N CA -0.313 52.709 53.050 -0.045 0.000 0.878 19 N CB 0.591 39.045 38.487 -0.054 0.000 1.138 19 N HN 0.448 nan 8.380 nan 0.000 0.509 20 V N -3.771 116.124 119.914 -0.032 0.000 2.793 20 V HA 0.381 4.501 4.120 -0.000 0.000 0.361 20 V C -1.955 174.189 176.094 0.084 0.000 1.298 20 V CA -1.191 61.124 62.300 0.023 0.000 1.343 20 V CB 0.561 32.430 31.823 0.078 0.000 1.410 20 V HN -0.070 nan 8.190 nan 0.000 0.656 21 P HA -0.282 nan 4.420 nan 0.000 0.219 21 P C 1.637 178.774 177.300 -0.271 0.000 1.153 21 P CA 2.802 65.878 63.100 -0.041 0.000 0.865 21 P CB 0.102 31.827 31.700 0.042 0.000 0.788 22 A N -1.022 121.614 122.820 -0.307 0.000 2.172 22 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 22 A C 2.239 179.453 177.584 -0.615 0.000 1.154 22 A CA 0.820 52.343 52.037 -0.858 0.000 0.701 22 A CB -1.244 17.422 19.000 -0.557 0.000 0.789 22 A HN 0.197 nan 8.150 nan 0.000 0.465 23 L N -1.513 119.540 121.223 -0.283 0.000 2.529 23 L HA 0.075 4.415 4.340 -0.000 0.000 0.223 23 L C 0.645 177.427 176.870 -0.147 0.000 1.113 23 L CA 0.316 55.048 54.840 -0.181 0.000 0.861 23 L CB -0.297 41.730 42.059 -0.052 0.000 1.012 23 L HN 0.426 nan 8.230 nan 0.000 0.461 24 E N -0.313 119.785 120.200 -0.171 0.000 3.146 24 E HA -0.364 3.986 4.350 -0.000 0.000 0.277 24 E C 0.739 177.312 176.600 -0.045 0.000 1.003 24 E CA 0.378 56.718 56.400 -0.098 0.000 0.861 24 E CB -1.025 28.627 29.700 -0.080 0.000 1.436 24 E HN 0.612 nan 8.360 nan 0.000 0.455 25 A N -2.216 120.580 122.820 -0.040 0.000 4.236 25 A HA -0.157 4.163 4.320 -0.000 0.000 0.176 25 A C -0.001 177.572 177.584 -0.018 0.000 1.279 25 A CA 0.391 52.416 52.037 -0.020 0.000 1.149 25 A CB -1.953 17.041 19.000 -0.011 0.000 0.972 25 A HN 0.408 nan 8.150 nan 0.000 0.701 26 C N 0.792 120.076 119.300 -0.027 0.000 2.316 26 C HA 0.552 5.012 4.460 -0.000 0.000 0.324 26 C C -0.191 174.788 174.990 -0.017 0.000 1.226 26 C CA -0.696 58.309 59.018 -0.023 0.000 1.450 26 C CB 0.872 28.593 27.740 -0.032 0.000 2.123 26 C HN 0.502 nan 8.230 nan 0.000 0.454 27 P HA -0.184 nan 4.420 nan 0.000 0.218 27 P C 0.061 177.363 177.300 0.004 0.000 1.150 27 P CA 1.823 64.923 63.100 0.001 0.000 0.841 27 P CB 0.231 31.931 31.700 -0.001 0.000 0.784 28 Q N -2.016 117.779 119.800 -0.007 0.000 2.377 28 Q HA 0.524 4.864 4.340 -0.000 0.000 0.279 28 Q C -0.754 175.228 176.000 -0.031 0.000 1.049 28 Q CA -0.841 54.956 55.803 -0.010 0.000 0.825 28 Q CB 2.178 30.916 28.738 -0.001 0.000 1.401 28 Q HN -0.163 nan 8.270 nan 0.000 0.404 29 K N 1.049 121.420 120.400 -0.049 0.000 2.443 29 K HA 0.545 4.865 4.320 -0.000 0.000 0.251 29 K C -0.910 175.659 176.600 -0.051 0.000 0.972 29 K CA -0.800 55.449 56.287 -0.064 0.000 0.833 29 K CB 3.247 35.678 32.500 -0.115 0.000 1.317 29 K HN 0.677 nan 8.250 nan 0.000 0.441 30 R N -0.126 120.351 120.500 -0.039 0.000 2.540 30 R HA 0.632 4.972 4.340 -0.000 0.000 0.287 30 R C -0.524 175.757 176.300 -0.031 0.000 0.980 30 R CA -0.447 55.637 56.100 -0.027 0.000 0.966 30 R CB 1.344 31.637 30.300 -0.012 0.000 1.106 30 R HN 0.742 nan 8.270 nan 0.000 0.480 31 G N 1.065 109.849 108.800 -0.028 0.000 2.701 31 G HA2 0.313 4.273 3.960 -0.000 0.000 0.300 31 G HA3 0.313 4.273 3.960 -0.000 0.000 0.300 31 G C -0.015 174.872 174.900 -0.021 0.000 1.410 31 G CA -0.637 44.445 45.100 -0.030 0.000 1.014 31 G HN 0.461 nan 8.290 nan 0.000 0.509 32 V N 0.946 120.849 119.914 -0.018 0.000 3.444 32 V HA 0.009 4.128 4.120 -0.000 0.000 0.271 32 V C 1.536 177.603 176.094 -0.045 0.000 1.188 32 V CA 0.533 62.828 62.300 -0.009 0.000 1.168 32 V CB -1.206 30.623 31.823 0.010 0.000 0.810 32 V HN 1.221 nan 8.190 nan 0.000 0.500 33 C N 0.957 120.220 119.300 -0.061 0.000 1.711 33 C HA -0.237 4.223 4.460 -0.000 0.000 0.219 33 C C 1.741 176.637 174.990 -0.156 0.000 0.848 33 C CA 0.833 59.796 59.018 -0.092 0.000 3.224 33 C CB -1.775 25.921 27.740 -0.073 0.000 1.832 33 C HN 0.707 nan 8.230 nan 0.000 0.246 34 T N 5.564 120.024 114.554 -0.157 0.000 2.559 34 T HA 0.069 4.419 4.350 -0.000 0.000 0.251 34 T C 1.189 175.744 174.700 -0.241 0.000 1.122 34 T CA 1.347 63.325 62.100 -0.203 0.000 1.231 34 T CB -0.056 68.723 68.868 -0.148 0.000 0.881 34 T HN 0.804 nan 8.240 nan 0.000 0.397 35 R N 0.240 120.589 120.500 -0.252 0.000 2.950 35 R HA 0.618 4.958 4.340 -0.000 0.000 0.253 35 R C -0.930 175.186 176.300 -0.308 0.000 1.168 35 R CA -0.897 55.011 56.100 -0.320 0.000 1.014 35 R CB 0.877 30.885 30.300 -0.486 0.000 1.228 35 R HN 0.266 nan 8.270 nan 0.000 0.487 36 V N -1.287 118.444 119.914 -0.305 0.000 2.383 36 V HA 0.482 4.602 4.120 -0.000 0.000 0.264 36 V C -0.326 175.701 176.094 -0.112 0.000 1.001 36 V CA -0.910 61.279 62.300 -0.185 0.000 0.828 36 V CB -0.165 31.605 31.823 -0.088 0.000 1.069 36 V HN 0.552 nan 8.190 nan 0.000 0.451 37 Y N 2.213 122.486 120.300 -0.044 0.000 2.188 37 Y HA 0.589 5.139 4.550 -0.000 0.000 0.360 37 Y C 1.317 177.189 175.900 -0.046 0.000 1.324 37 Y CA 0.435 58.513 58.100 -0.036 0.000 1.726 37 Y CB 1.282 39.719 38.460 -0.037 0.000 1.536 37 Y HN 0.701 nan 8.280 nan 0.000 0.628 38 T N -1.266 113.389 114.554 0.168 0.000 3.578 38 T HA 0.260 4.610 4.350 -0.000 0.000 0.329 38 T C -0.724 173.978 174.700 0.003 0.000 0.913 38 T CA -0.809 61.318 62.100 0.044 0.000 1.029 38 T CB 0.606 69.499 68.868 0.042 0.000 1.045 38 T HN 0.745 nan 8.240 nan 0.000 0.460 39 T N 1.793 116.333 114.554 -0.024 0.000 2.884 39 T HA 0.746 5.096 4.350 -0.000 0.000 0.277 39 T C 0.212 174.896 174.700 -0.025 0.000 0.976 39 T CA -0.222 61.855 62.100 -0.039 0.000 0.956 39 T CB 1.174 70.016 68.868 -0.043 0.000 1.113 39 T HN 0.898 nan 8.240 nan 0.000 0.554 40 T N 1.971 116.511 114.554 -0.022 0.000 2.829 40 T HA 0.592 4.942 4.350 -0.000 0.000 0.282 40 T C -2.595 172.108 174.700 0.005 0.000 0.990 40 T CA -1.569 60.527 62.100 -0.007 0.000 1.028 40 T CB 0.959 69.821 68.868 -0.010 0.000 0.951 40 T HN 0.603 nan 8.240 nan 0.000 0.460 41 P HA 0.104 nan 4.420 nan 0.000 0.269 41 P C -0.003 177.309 177.300 0.020 0.000 1.217 41 P CA -0.454 62.665 63.100 0.032 0.000 0.783 41 P CB 0.933 32.659 31.700 0.043 0.000 0.898 42 K N 1.260 121.673 120.400 0.021 0.000 2.627 42 K HA 0.071 4.391 4.320 -0.000 0.000 0.269 42 K C 0.842 177.449 176.600 0.012 0.000 1.029 42 K CA -0.442 55.852 56.287 0.013 0.000 1.026 42 K CB 0.247 32.755 32.500 0.012 0.000 1.350 42 K HN 0.277 nan 8.250 nan 0.000 0.506 43 K N -1.451 118.954 120.400 0.008 0.000 1.730 43 K HA -0.218 4.102 4.320 -0.000 0.000 0.119 43 K C -1.430 175.175 176.600 0.009 0.000 1.058 43 K CA 1.864 58.156 56.287 0.008 0.000 0.351 43 K CB -2.681 29.825 32.500 0.009 0.000 0.634 43 K HN 0.653 nan 8.250 nan 0.000 0.895 44 P HA 0.220 nan 4.420 nan 0.000 0.272 44 P C -0.723 176.585 177.300 0.013 0.000 1.408 44 P CA 0.020 63.126 63.100 0.010 0.000 0.996 44 P CB 0.246 31.951 31.700 0.009 0.000 1.481 45 N N 0.164 118.874 118.700 0.017 0.000 2.417 45 N HA 0.231 4.971 4.740 -0.000 0.000 0.274 45 N C -0.755 174.768 175.510 0.022 0.000 0.987 45 N CA -0.090 52.973 53.050 0.022 0.000 0.912 45 N CB 1.600 40.105 38.487 0.030 0.000 1.177 45 N HN -0.135 nan 8.380 nan 0.000 0.490 46 S N 1.390 117.102 115.700 0.020 0.000 2.525 46 S HA 0.891 5.361 4.470 -0.000 0.000 0.290 46 S C -0.426 174.187 174.600 0.023 0.000 1.152 46 S CA -0.103 58.108 58.200 0.018 0.000 1.072 46 S CB 0.582 63.789 63.200 0.013 0.000 1.027 46 S HN 0.801 nan 8.310 nan 0.000 0.500 47 A N 2.649 125.482 122.820 0.021 0.000 2.415 47 A HA 0.369 4.689 4.320 -0.000 0.000 0.300 47 A C -2.085 175.512 177.584 0.021 0.000 0.932 47 A CA -0.718 51.334 52.037 0.025 0.000 0.550 47 A CB -0.353 18.670 19.000 0.038 0.000 1.480 47 A HN 1.412 nan 8.150 nan 0.000 0.524 48 L N -1.779 119.457 121.223 0.022 0.000 2.349 48 L HA 0.948 5.288 4.340 -0.000 0.000 0.278 48 L C -0.190 176.685 176.870 0.008 0.000 0.996 48 L CA -0.835 54.012 54.840 0.012 0.000 0.825 48 L CB 1.608 43.673 42.059 0.010 0.000 1.243 48 L HN 0.607 nan 8.230 nan 0.000 0.412 49 R N 1.863 122.350 120.500 -0.022 0.000 2.346 49 R HA 0.447 4.786 4.340 -0.000 0.000 0.311 49 R C -0.778 175.403 176.300 -0.198 0.000 0.983 49 R CA -0.688 55.354 56.100 -0.096 0.000 0.880 49 R CB 1.151 31.390 30.300 -0.102 0.000 1.100 49 R HN 0.370 nan 8.270 nan 0.000 0.453 50 K N 1.986 122.226 120.400 -0.268 0.000 2.338 50 K HA 0.299 4.619 4.320 -0.000 0.000 0.290 50 K C -0.686 175.668 176.600 -0.411 0.000 1.069 50 K CA -0.044 56.114 56.287 -0.216 0.000 0.941 50 K CB 0.673 33.164 32.500 -0.015 0.000 1.023 50 K HN 0.233 nan 8.250 nan 0.000 0.477 51 V N 1.848 121.610 119.914 -0.253 0.000 3.102 51 V HA 0.554 4.674 4.120 -0.000 0.000 0.312 51 V C -0.799 175.217 176.094 -0.130 0.000 1.135 51 V CA -1.077 61.096 62.300 -0.211 0.000 1.022 51 V CB 2.181 33.920 31.823 -0.140 0.000 1.056 51 V HN 0.934 nan 8.190 nan 0.000 0.436 52 C N 1.719 120.957 119.300 -0.103 0.000 2.551 52 C HA 0.841 5.301 4.460 -0.000 0.000 0.332 52 C C -0.399 174.546 174.990 -0.075 0.000 1.139 52 C CA -1.076 57.874 59.018 -0.112 0.000 1.328 52 C CB 1.044 28.701 27.740 -0.139 0.000 1.903 52 C HN 0.975 nan 8.230 nan 0.000 0.459 53 R N 2.569 123.006 120.500 -0.106 0.000 2.522 53 R HA 0.549 4.889 4.340 -0.000 0.000 0.284 53 R C -0.638 175.613 176.300 -0.081 0.000 1.032 53 R CA 0.354 56.410 56.100 -0.074 0.000 1.049 53 R CB 0.086 30.314 30.300 -0.121 0.000 0.956 53 R HN 0.859 nan 8.270 nan 0.000 0.422 54 V N 5.356 125.242 119.914 -0.048 0.000 2.577 54 V HA 0.461 4.581 4.120 -0.000 0.000 0.303 54 V C -0.092 175.978 176.094 -0.041 0.000 1.042 54 V CA -0.921 61.346 62.300 -0.056 0.000 0.872 54 V CB 1.654 33.443 31.823 -0.056 0.000 0.998 54 V HN 0.731 nan 8.190 nan 0.000 0.423 55 R N 4.009 124.483 120.500 -0.043 0.000 2.202 55 R HA 0.570 4.910 4.340 -0.000 0.000 0.334 55 R C -0.689 175.603 176.300 -0.012 0.000 1.036 55 R CA -0.412 55.675 56.100 -0.021 0.000 0.878 55 R CB 0.733 31.016 30.300 -0.028 0.000 1.067 55 R HN 0.703 nan 8.270 nan 0.000 0.457 56 L N 2.158 123.388 121.223 0.012 0.000 2.479 56 L HA 0.179 4.519 4.340 -0.000 0.000 0.249 56 L C 1.605 178.494 176.870 0.031 0.000 1.178 56 L CA -0.170 54.675 54.840 0.009 0.000 0.811 56 L CB 1.055 43.122 42.059 0.013 0.000 1.187 56 L HN 0.694 nan 8.230 nan 0.000 0.480 57 T N -1.560 113.008 114.554 0.023 0.000 3.043 57 T HA -0.058 4.292 4.350 -0.000 0.000 0.263 57 T C 1.236 175.970 174.700 0.056 0.000 1.094 57 T CA 0.794 62.910 62.100 0.027 0.000 1.127 57 T CB -0.349 68.526 68.868 0.012 0.000 0.905 57 T HN 0.633 nan 8.240 nan 0.000 0.490 58 N N 1.157 119.921 118.700 0.107 0.000 2.412 58 N HA 0.244 4.984 4.740 -0.000 0.000 0.184 58 N C 1.495 177.120 175.510 0.190 0.000 1.101 58 N CA 0.754 53.918 53.050 0.189 0.000 0.881 58 N CB -0.276 38.393 38.487 0.302 0.000 0.969 58 N HN 0.472 nan 8.380 nan 0.000 0.459 59 G N -0.796 108.086 108.800 0.136 0.000 2.254 59 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.225 59 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.225 59 G C -0.298 174.607 174.900 0.008 0.000 1.003 59 G CA -0.245 44.869 45.100 0.023 0.000 0.622 59 G HN 0.235 nan 8.290 nan 0.000 0.507 60 F N 2.916 122.845 119.950 -0.034 0.000 2.571 60 F HA 0.375 4.902 4.527 -0.000 0.000 0.390 60 F C 1.241 177.014 175.800 -0.045 0.000 1.043 60 F CA 0.421 58.401 58.000 -0.032 0.000 1.164 60 F CB 0.404 39.379 39.000 -0.041 0.000 1.049 60 F HN 0.399 nan 8.300 nan 0.000 0.552 61 E N 3.320 123.579 120.200 0.099 0.000 1.986 61 E HA 0.461 4.811 4.350 -0.000 0.000 0.264 61 E C -0.613 176.031 176.600 0.072 0.000 1.023 61 E CA -0.699 55.733 56.400 0.053 0.000 0.834 61 E CB 0.928 30.636 29.700 0.013 0.000 1.111 61 E HN 0.446 nan 8.360 nan 0.000 0.417 62 V N 1.181 121.135 119.914 0.067 0.000 3.177 62 V HA 0.678 4.798 4.120 -0.000 0.000 0.319 62 V C -0.042 176.099 176.094 0.079 0.000 1.125 62 V CA -0.250 62.113 62.300 0.105 0.000 1.029 62 V CB 1.818 33.729 31.823 0.148 0.000 1.119 62 V HN 0.671 nan 8.190 nan 0.000 0.452 63 T N 0.669 115.302 114.554 0.132 0.000 2.859 63 T HA 0.706 5.056 4.350 -0.000 0.000 0.281 63 T C -0.217 174.568 174.700 0.142 0.000 1.005 63 T CA -0.140 62.020 62.100 0.100 0.000 1.025 63 T CB 1.266 70.188 68.868 0.090 0.000 0.977 63 T HN 1.406 nan 8.240 nan 0.000 0.458 64 S N 1.828 117.579 115.700 0.085 0.000 2.538 64 S HA 0.468 4.938 4.470 -0.000 0.000 0.288 64 S C -1.286 173.364 174.600 0.082 0.000 1.108 64 S CA -0.834 57.434 58.200 0.113 0.000 0.971 64 S CB 0.944 64.205 63.200 0.103 0.000 1.041 64 S HN 0.710 nan 8.310 nan 0.000 0.483 65 Y N 4.346 124.638 120.300 -0.013 0.000 2.511 65 Y HA 0.389 4.939 4.550 -0.000 0.000 0.332 65 Y C 0.118 176.076 175.900 0.097 0.000 1.177 65 Y CA -0.145 57.976 58.100 0.035 0.000 1.422 65 Y CB 0.361 38.844 38.460 0.038 0.000 1.271 65 Y HN 0.592 nan 8.280 nan 0.000 0.550 66 I N 6.588 127.282 120.570 0.206 0.000 2.268 66 I HA 0.212 4.382 4.170 -0.000 0.000 0.290 66 I C 0.789 177.217 176.117 0.518 0.000 1.125 66 I CA -0.353 61.085 61.300 0.230 0.000 1.236 66 I CB 0.022 37.967 38.000 -0.093 0.000 1.469 66 I HN 0.792 nan 8.210 nan 0.000 0.512 67 G N 4.012 113.164 108.800 0.587 0.000 2.380 67 G HA2 0.546 4.506 3.960 -0.000 0.000 0.262 67 G HA3 0.546 4.506 3.960 -0.000 0.000 0.262 67 G C 0.167 175.219 174.900 0.254 0.000 1.243 67 G CA 0.086 45.419 45.100 0.387 0.000 0.865 67 G HN 0.857 nan 8.290 nan 0.000 0.513 68 G N 1.093 109.962 108.800 0.116 0.000 2.535 68 G HA2 0.030 3.990 3.960 -0.000 0.000 0.662 68 G HA3 0.030 3.990 3.960 -0.000 0.000 0.662 68 G C -0.499 174.357 174.900 -0.073 0.000 1.417 68 G CA -0.834 44.160 45.100 -0.176 0.000 0.866 68 G HN 0.750 nan 8.290 nan 0.000 0.647 69 E N 0.450 120.547 120.200 -0.172 0.000 2.059 69 E HA 0.447 4.797 4.350 -0.000 0.000 0.262 69 E C 0.865 177.443 176.600 -0.037 0.000 1.230 69 E CA 1.094 57.449 56.400 -0.076 0.000 0.951 69 E CB -0.143 29.495 29.700 -0.103 0.000 1.038 69 E HN 2.189 nan 8.360 nan 0.000 0.425 70 G N 3.602 112.408 108.800 0.009 0.000 3.292 70 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.636 70 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.636 70 G C -0.566 174.347 174.900 0.022 0.000 1.069 70 G CA -0.040 45.052 45.100 -0.013 0.000 0.890 70 G HN 0.807 nan 8.290 nan 0.000 0.427 71 H N -0.356 118.719 119.070 0.009 0.000 2.630 71 H HA 0.759 5.315 4.556 -0.000 0.000 0.343 71 H C 0.979 176.314 175.328 0.013 0.000 1.232 71 H CA -0.550 55.509 56.048 0.018 0.000 1.294 71 H CB 1.143 30.922 29.762 0.028 0.000 1.746 71 H HN 0.413 nan 8.280 nan 0.000 0.593 72 N N 0.150 118.973 118.700 0.204 0.000 2.159 72 N HA 0.142 4.882 4.740 -0.000 0.000 0.217 72 N C -0.764 174.872 175.510 0.209 0.000 1.223 72 N CA -0.373 52.737 53.050 0.099 0.000 0.896 72 N CB 0.594 39.128 38.487 0.078 0.000 1.064 72 N HN 0.282 nan 8.380 nan 0.000 0.518 73 L N 1.874 123.429 121.223 0.553 0.000 2.361 73 L HA 0.164 4.504 4.340 -0.000 0.000 0.278 73 L C 0.446 177.430 176.870 0.191 0.000 1.113 73 L CA -0.247 54.745 54.840 0.254 0.000 0.849 73 L CB 0.897 42.970 42.059 0.023 0.000 1.155 73 L HN 0.338 nan 8.230 nan 0.000 0.452 74 Q N 2.414 122.271 119.800 0.095 0.000 3.028 74 Q HA 0.227 4.567 4.340 -0.000 0.000 0.204 74 Q C 0.824 176.837 176.000 0.022 0.000 1.155 74 Q CA -0.298 55.542 55.803 0.062 0.000 0.447 74 Q CB 0.352 29.122 28.738 0.054 0.000 5.412 74 Q HN 0.468 nan 8.270 nan 0.000 0.322 75 E N 0.430 120.645 120.200 0.025 0.000 2.066 75 E HA 0.033 4.383 4.350 -0.000 0.000 0.207 75 E C 1.517 178.083 176.600 -0.057 0.000 0.937 75 E CA 0.467 56.852 56.400 -0.025 0.000 0.906 75 E CB -0.609 29.107 29.700 0.026 0.000 0.986 75 E HN 0.438 nan 8.360 nan 0.000 0.490 76 H N 2.068 121.128 119.070 -0.018 0.000 2.689 76 H HA 0.092 4.648 4.556 -0.000 0.000 0.290 76 H C -0.099 175.222 175.328 -0.011 0.000 1.089 76 H CA 0.150 56.188 56.048 -0.016 0.000 1.194 76 H CB -0.417 29.337 29.762 -0.013 0.000 1.289 76 H HN 0.024 nan 8.280 nan 0.000 0.616 77 S N 1.230 116.964 115.700 0.057 0.000 2.465 77 S HA 0.196 4.666 4.470 -0.000 0.000 0.280 77 S C 0.819 175.430 174.600 0.019 0.000 1.232 77 S CA -0.813 57.411 58.200 0.040 0.000 1.066 77 S CB 0.933 64.152 63.200 0.032 0.000 0.929 77 S HN 0.228 nan 8.310 nan 0.000 0.494 78 V N 2.855 122.785 119.914 0.026 0.000 2.637 78 V HA 0.662 4.782 4.120 -0.000 0.000 0.296 78 V C 0.021 176.120 176.094 0.009 0.000 1.046 78 V CA -0.615 61.693 62.300 0.014 0.000 1.066 78 V CB -0.566 31.268 31.823 0.018 0.000 0.968 78 V HN 0.938 nan 8.190 nan 0.000 0.483 79 I N 1.470 122.040 120.570 -0.000 0.000 3.279 79 I HA 0.687 4.857 4.170 -0.000 0.000 0.315 79 I C -1.447 174.669 176.117 -0.002 0.000 1.225 79 I CA -1.352 59.950 61.300 0.003 0.000 0.947 79 I CB 2.197 40.199 38.000 0.004 0.000 1.293 79 I HN 0.583 nan 8.210 nan 0.000 0.468 80 L N 2.842 124.070 121.223 0.008 0.000 2.287 80 L HA 0.582 4.922 4.340 -0.000 0.000 0.287 80 L C -0.737 176.140 176.870 0.012 0.000 1.022 80 L CA -0.401 54.442 54.840 0.005 0.000 0.814 80 L CB 1.195 43.262 42.059 0.013 0.000 1.217 80 L HN 0.530 nan 8.230 nan 0.000 0.420 81 I N 4.859 125.422 120.570 -0.012 0.000 2.377 81 I HA 0.349 4.519 4.170 -0.000 0.000 0.293 81 I C 0.819 176.950 176.117 0.024 0.000 0.987 81 I CA -0.341 60.956 61.300 -0.005 0.000 1.185 81 I CB 1.795 39.734 38.000 -0.103 0.000 1.341 81 I HN 0.774 nan 8.210 nan 0.000 0.455 82 R N 4.865 125.427 120.500 0.103 0.000 2.142 82 R HA 0.279 4.619 4.340 -0.000 0.000 0.204 82 R C 0.486 176.900 176.300 0.190 0.000 1.059 82 R CA 0.835 57.008 56.100 0.121 0.000 1.055 82 R CB 0.249 30.626 30.300 0.129 0.000 0.976 82 R HN 0.830 nan 8.270 nan 0.000 0.483 83 G N -0.200 108.782 108.800 0.304 0.000 3.316 83 G HA2 0.021 3.981 3.960 -0.000 0.000 0.445 83 G HA3 0.021 3.981 3.960 -0.000 0.000 0.445 83 G C -0.339 174.659 174.900 0.164 0.000 1.002 83 G CA -0.172 45.153 45.100 0.375 0.000 0.818 83 G HN 0.623 nan 8.290 nan 0.000 0.404 84 G N 1.372 110.220 108.800 0.079 0.000 2.682 84 G HA2 0.760 4.720 3.960 -0.000 0.000 0.300 84 G HA3 0.760 4.720 3.960 -0.000 0.000 0.300 84 G C 0.118 174.933 174.900 -0.142 0.000 1.391 84 G CA -0.195 44.964 45.100 0.099 0.000 0.990 84 G HN 0.775 nan 8.290 nan 0.000 0.501 85 R N -0.264 120.176 120.500 -0.101 0.000 3.151 85 R HA 0.423 4.763 4.340 -0.000 0.000 0.283 85 R C -0.731 175.511 176.300 -0.096 0.000 1.140 85 R CA 0.184 56.206 56.100 -0.130 0.000 1.162 85 R CB 0.292 30.544 30.300 -0.079 0.000 1.121 85 R HN 0.363 nan 8.270 nan 0.000 0.552 86 V N 1.381 121.261 119.914 -0.057 0.000 2.663 86 V HA 0.100 4.220 4.120 -0.000 0.000 0.286 86 V C -0.074 176.026 176.094 0.010 0.000 1.085 86 V CA -0.714 61.586 62.300 -0.001 0.000 0.916 86 V CB 1.413 33.263 31.823 0.044 0.000 1.039 86 V HN 0.832 nan 8.190 nan 0.000 0.453 87 K N 1.625 122.033 120.400 0.013 0.000 2.878 87 K HA 0.045 4.365 4.320 -0.000 0.000 0.242 87 K C 0.181 176.794 176.600 0.022 0.000 0.985 87 K CA 0.750 57.043 56.287 0.010 0.000 1.168 87 K CB 0.160 32.664 32.500 0.007 0.000 0.993 87 K HN 0.747 nan 8.250 nan 0.000 0.476 88 D N -0.880 119.542 120.400 0.037 0.000 2.218 88 D HA 0.118 4.758 4.640 -0.000 0.000 0.307 88 D C -0.938 175.392 176.300 0.050 0.000 1.086 88 D CA -0.030 53.999 54.000 0.049 0.000 0.886 88 D CB 0.658 41.504 40.800 0.077 0.000 1.645 88 D HN 0.039 nan 8.370 nan 0.000 0.523 89 L N 3.203 124.461 121.223 0.058 0.000 2.298 89 L HA 0.425 4.765 4.340 -0.000 0.000 0.284 89 L C -2.295 174.587 176.870 0.020 0.000 1.013 89 L CA -1.998 52.870 54.840 0.048 0.000 0.824 89 L CB 1.174 43.283 42.059 0.083 0.000 1.221 89 L HN -0.138 nan 8.230 nan 0.000 0.418 90 P HA 0.004 nan 4.420 nan 0.000 0.255 90 P C 0.925 178.225 177.300 0.001 0.000 1.173 90 P CA 0.709 63.810 63.100 0.002 0.000 0.780 90 P CB 0.362 32.062 31.700 0.001 0.000 0.758 91 G N 2.601 111.395 108.800 -0.011 0.000 2.166 91 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 91 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 91 G C 0.095 174.979 174.900 -0.027 0.000 0.986 91 G CA 0.021 45.112 45.100 -0.014 0.000 0.683 91 G HN 0.511 nan 8.290 nan 0.000 0.527 92 V N 0.434 120.325 119.914 -0.038 0.000 2.313 92 V HA 0.351 4.471 4.120 -0.000 0.000 0.252 92 V C 1.290 177.274 176.094 -0.183 0.000 1.112 92 V CA 0.014 62.284 62.300 -0.051 0.000 0.984 92 V CB 0.450 32.273 31.823 0.000 0.000 1.157 92 V HN 0.420 nan 8.190 nan 0.000 0.493 93 R N 2.706 122.985 120.500 -0.368 0.000 2.515 93 R HA 0.398 4.738 4.340 -0.000 0.000 0.294 93 R C -0.907 174.739 176.300 -1.089 0.000 1.021 93 R CA 0.019 55.682 56.100 -0.729 0.000 1.081 93 R CB 0.214 29.982 30.300 -0.887 0.000 1.263 93 R HN 0.645 nan 8.270 nan 0.000 0.557 94 Y N -1.676 118.538 120.300 -0.143 0.000 2.670 94 Y HA 0.408 4.958 4.550 -0.000 0.000 0.334 94 Y C -0.267 175.477 175.900 -0.261 0.000 1.185 94 Y CA -1.263 56.757 58.100 -0.132 0.000 1.053 94 Y CB 1.379 39.809 38.460 -0.051 0.000 1.298 94 Y HN -0.061 nan 8.280 nan 0.000 0.459 95 H N -1.110 118.097 119.070 0.228 0.000 2.821 95 H HA 0.634 5.190 4.556 -0.000 0.000 0.373 95 H C -1.071 174.334 175.328 0.128 0.000 1.165 95 H CA -1.151 54.995 56.048 0.164 0.000 1.154 95 H CB 2.033 31.848 29.762 0.089 0.000 1.765 95 H HN 0.611 nan 8.280 nan 0.000 0.549 96 T N -0.236 114.475 114.554 0.263 0.000 2.799 96 T HA 0.206 4.556 4.350 -0.000 0.000 0.286 96 T C 0.811 175.589 174.700 0.130 0.000 0.973 96 T CA -0.981 61.209 62.100 0.150 0.000 1.035 96 T CB 1.070 70.003 68.868 0.109 0.000 0.932 96 T HN 0.494 nan 8.240 nan 0.000 0.469 97 V N 1.203 121.169 119.914 0.086 0.000 3.070 97 V HA 0.197 4.317 4.120 -0.000 0.000 0.359 97 V C 0.835 176.967 176.094 0.063 0.000 1.438 97 V CA -0.868 61.469 62.300 0.061 0.000 1.571 97 V CB -1.528 30.318 31.823 0.037 0.000 1.246 97 V HN 0.780 nan 8.190 nan 0.000 0.463 98 R N 1.904 122.459 120.500 0.092 0.000 3.745 98 R HA -0.147 4.193 4.340 -0.000 0.000 0.146 98 R C 1.450 177.799 176.300 0.082 0.000 0.603 98 R CA 1.417 57.579 56.100 0.105 0.000 0.844 98 R CB -0.927 29.471 30.300 0.163 0.000 1.082 98 R HN 1.330 nan 8.270 nan 0.000 0.279 99 G N 0.411 109.252 108.800 0.069 0.000 2.339 99 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.209 99 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.209 99 G C 0.029 174.952 174.900 0.039 0.000 1.015 99 G CA 0.062 45.194 45.100 0.054 0.000 0.635 99 G HN 0.930 nan 8.290 nan 0.000 0.499 100 A N 1.228 124.070 122.820 0.036 0.000 2.304 100 A HA 0.877 5.197 4.320 -0.000 0.000 0.301 100 A C 1.066 178.666 177.584 0.027 0.000 1.132 100 A CA 0.381 52.434 52.037 0.027 0.000 0.819 100 A CB 0.782 19.794 19.000 0.021 0.000 1.094 100 A HN 1.611 nan 8.150 nan 0.000 0.492 101 L N 0.234 121.471 121.223 0.022 0.000 7.734 101 L HA -0.251 4.089 4.340 -0.000 0.000 0.095 101 L C 0.905 177.790 176.870 0.026 0.000 1.227 101 L CA 1.378 56.231 54.840 0.021 0.000 1.430 101 L CB -1.312 40.758 42.059 0.018 0.000 2.866 101 L HN 0.976 nan 8.230 nan 0.000 1.178 102 D N -0.455 119.961 120.400 0.026 0.000 2.351 102 D HA -0.062 4.578 4.640 -0.000 0.000 0.216 102 D C 0.932 177.256 176.300 0.040 0.000 0.968 102 D CA 0.909 54.928 54.000 0.031 0.000 0.899 102 D CB -0.148 40.671 40.800 0.031 0.000 0.907 102 D HN 0.400 nan 8.370 nan 0.000 0.514 103 C N 2.107 121.432 119.300 0.043 0.000 2.442 103 C HA 0.368 4.828 4.460 -0.000 0.000 0.362 103 C C 0.968 175.995 174.990 0.061 0.000 1.242 103 C CA -0.905 58.147 59.018 0.057 0.000 1.741 103 C CB -1.660 26.114 27.740 0.056 0.000 2.378 103 C HN 0.341 nan 8.230 nan 0.000 0.549 104 S N 5.131 120.872 115.700 0.067 0.000 2.566 104 S HA 0.382 4.852 4.470 -0.000 0.000 0.280 104 S C 0.513 175.154 174.600 0.068 0.000 1.343 104 S CA 0.196 58.432 58.200 0.059 0.000 1.036 104 S CB 0.708 63.941 63.200 0.055 0.000 0.866 104 S HN 1.287 nan 8.310 nan 0.000 0.526 105 G N 1.066 109.902 108.800 0.060 0.000 2.390 105 G HA2 0.439 4.399 3.960 -0.000 0.000 0.270 105 G HA3 0.439 4.399 3.960 -0.000 0.000 0.270 105 G C -0.255 174.683 174.900 0.064 0.000 1.211 105 G CA -0.861 44.282 45.100 0.071 0.000 0.842 105 G HN 0.919 nan 8.290 nan 0.000 0.519 106 V N 2.872 122.830 119.914 0.074 0.000 2.486 106 V HA -0.059 4.061 4.120 -0.000 0.000 0.290 106 V C 0.472 176.579 176.094 0.022 0.000 0.991 106 V CA 0.176 62.495 62.300 0.031 0.000 1.142 106 V CB -0.622 31.184 31.823 -0.028 0.000 0.926 106 V HN 0.839 nan 8.190 nan 0.000 0.472 107 K N 4.870 125.277 120.400 0.011 0.000 2.379 107 K HA 0.344 4.664 4.320 -0.000 0.000 0.284 107 K C 0.232 176.833 176.600 0.001 0.000 1.044 107 K CA -0.209 56.084 56.287 0.009 0.000 0.974 107 K CB 0.198 32.701 32.500 0.005 0.000 0.962 107 K HN 0.580 nan 8.250 nan 0.000 0.474 108 D N 0.114 120.519 120.400 0.008 0.000 2.802 108 D HA -0.133 4.507 4.640 -0.000 0.000 0.191 108 D C -0.619 175.687 176.300 0.009 0.000 0.962 108 D CA 0.452 54.455 54.000 0.005 0.000 1.004 108 D CB -0.286 40.512 40.800 -0.003 0.000 1.055 108 D HN 0.519 nan 8.370 nan 0.000 0.451 109 R N 1.041 121.552 120.500 0.017 0.000 2.502 109 R HA 0.074 4.414 4.340 -0.000 0.000 0.292 109 R C 1.360 177.687 176.300 0.044 0.000 0.998 109 R CA 0.582 56.705 56.100 0.039 0.000 1.056 109 R CB 0.816 31.169 30.300 0.087 0.000 0.939 109 R HN 0.076 nan 8.270 nan 0.000 0.411 110 K N 1.138 121.562 120.400 0.041 0.000 2.325 110 K HA 0.106 4.426 4.320 -0.000 0.000 0.203 110 K C 0.424 177.048 176.600 0.040 0.000 1.128 110 K CA 0.707 57.014 56.287 0.034 0.000 0.931 110 K CB 0.268 32.782 32.500 0.023 0.000 1.125 110 K HN 0.482 nan 8.250 nan 0.000 0.487 111 Q N 0.018 119.848 119.800 0.051 0.000 2.282 111 Q HA 0.513 4.853 4.340 -0.000 0.000 0.260 111 Q C -0.994 175.049 176.000 0.072 0.000 0.964 111 Q CA -0.183 55.649 55.803 0.048 0.000 0.880 111 Q CB 1.306 30.068 28.738 0.039 0.000 1.286 111 Q HN 0.315 nan 8.270 nan 0.000 0.445 112 A N 3.514 126.357 122.820 0.039 0.000 2.648 112 A HA -0.211 4.109 4.320 -0.000 0.000 0.297 112 A C 0.065 177.655 177.584 0.010 0.000 1.467 112 A CA 1.275 53.319 52.037 0.011 0.000 0.731 112 A CB -1.432 17.577 19.000 0.016 0.000 1.085 112 A HN 0.957 nan 8.150 nan 0.000 0.437 113 R N -0.131 120.380 120.500 0.019 0.000 2.362 113 R HA 0.236 4.576 4.340 -0.000 0.000 0.227 113 R C 1.716 178.007 176.300 -0.015 0.000 0.905 113 R CA 0.645 56.773 56.100 0.047 0.000 1.067 113 R CB 0.065 30.407 30.300 0.070 0.000 1.078 113 R HN 0.392 nan 8.270 nan 0.000 0.516 114 S N 1.087 116.754 115.700 -0.056 0.000 2.469 114 S HA -0.042 4.428 4.470 -0.000 0.000 0.238 114 S C 0.389 174.913 174.600 -0.127 0.000 0.998 114 S CA 1.141 59.300 58.200 -0.068 0.000 0.957 114 S CB 0.005 63.166 63.200 -0.066 0.000 0.764 114 S HN 0.277 nan 8.310 nan 0.000 0.514 115 K N 0.251 120.506 120.400 -0.242 0.000 2.138 115 K HA 0.402 4.722 4.320 -0.000 0.000 0.263 115 K C -0.509 175.788 176.600 -0.505 0.000 0.965 115 K CA -0.662 55.338 56.287 -0.478 0.000 0.868 115 K CB 0.761 32.807 32.500 -0.757 0.000 1.083 115 K HN 0.030 nan 8.250 nan 0.000 0.443 116 Y N -0.145 120.144 120.300 -0.019 0.000 4.936 116 Y HA -0.227 4.323 4.550 -0.000 0.000 0.266 116 Y C 0.861 176.766 175.900 0.009 0.000 0.909 116 Y CA 0.804 58.904 58.100 0.001 0.000 1.828 116 Y CB -2.396 36.066 38.460 0.003 0.000 1.283 116 Y HN 1.026 nan 8.280 nan 0.000 0.511 117 G N 0.157 109.008 108.800 0.085 0.000 2.350 117 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.298 117 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.298 117 G C -0.296 174.644 174.900 0.067 0.000 1.037 117 G CA 0.181 45.314 45.100 0.056 0.000 1.074 117 G HN 0.706 nan 8.290 nan 0.000 0.511 118 V N 0.498 120.455 119.914 0.070 0.000 2.435 118 V HA 0.407 4.527 4.120 -0.000 0.000 0.290 118 V C 0.830 176.946 176.094 0.038 0.000 1.030 118 V CA -0.762 61.575 62.300 0.061 0.000 0.881 118 V CB 1.713 33.583 31.823 0.078 0.000 0.983 118 V HN 0.460 nan 8.190 nan 0.000 0.445 119 K N 3.258 123.676 120.400 0.030 0.000 2.168 119 K HA 0.342 4.662 4.320 -0.000 0.000 0.258 119 K C 0.467 177.079 176.600 0.020 0.000 1.010 119 K CA -0.629 55.671 56.287 0.021 0.000 0.929 119 K CB 0.634 33.145 32.500 0.018 0.000 0.998 119 K HN 0.603 nan 8.250 nan 0.000 0.479 120 R N 2.977 123.486 120.500 0.015 0.000 2.643 120 R HA 0.131 4.471 4.340 -0.000 0.000 0.270 120 R C -2.144 174.164 176.300 0.013 0.000 1.061 120 R CA -0.851 55.257 56.100 0.013 0.000 1.107 120 R CB 0.063 30.369 30.300 0.010 0.000 0.999 120 R HN 0.532 nan 8.270 nan 0.000 0.460 121 P HA 0.218 nan 4.420 nan 0.000 0.282 121 P C -1.244 176.061 177.300 0.008 0.000 1.287 121 P CA -0.496 62.611 63.100 0.011 0.000 0.792 121 P CB 0.657 32.364 31.700 0.011 0.000 1.163 122 K N -0.264 120.140 120.400 0.007 0.000 2.182 122 K HA 0.650 4.969 4.320 -0.000 0.000 0.262 122 K C -0.150 176.453 176.600 0.005 0.000 0.957 122 K CA -0.655 55.636 56.287 0.006 0.000 0.842 122 K CB 1.391 33.894 32.500 0.005 0.000 1.099 122 K HN 0.766 nan 8.250 nan 0.000 0.438 123 A N 0.000 122.823 122.820 0.005 0.000 2.254 123 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 123 A CA 0.000 52.040 52.037 0.004 0.000 0.836 123 A CB 0.000 19.002 19.000 0.004 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486