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 2qoy_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 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 T N -2.243 112.310 114.554 -0.000 0.000 2.950 2 T HA 0.593 4.943 4.350 -0.000 0.000 0.288 2 T C 1.316 176.016 174.700 -0.000 0.000 1.035 2 T CA 0.139 62.239 62.100 -0.000 0.000 1.028 2 T CB 1.319 70.187 68.868 -0.000 0.000 1.109 2 T HN 0.516 nan 8.240 nan 0.000 0.514 3 V N 2.580 122.494 119.914 -0.000 0.000 2.250 3 V HA -0.245 3.875 4.120 -0.000 0.000 0.240 3 V C 2.629 178.723 176.094 -0.000 0.000 1.025 3 V CA 2.427 64.727 62.300 -0.000 0.000 0.999 3 V CB -1.502 30.321 31.823 -0.000 0.000 0.646 3 V HN 0.951 nan 8.190 nan 0.000 0.470 4 N N -0.179 118.521 118.700 -0.000 0.000 2.089 4 N HA -0.295 4.445 4.740 -0.000 0.000 0.198 4 N C 1.840 177.350 175.510 -0.000 0.000 1.017 4 N CA 2.150 55.200 53.050 -0.000 0.000 0.880 4 N CB -0.447 38.040 38.487 -0.000 0.000 1.042 4 N HN 0.621 nan 8.380 nan 0.000 0.446 5 Q N 0.051 119.851 119.800 -0.000 0.000 2.045 5 Q HA -0.127 4.213 4.340 -0.000 0.000 0.206 5 Q C 1.939 177.939 176.000 -0.000 0.000 0.991 5 Q CA 1.417 57.219 55.803 -0.000 0.000 0.851 5 Q CB -0.177 28.561 28.738 -0.000 0.000 0.911 5 Q HN 0.416 nan 8.270 nan 0.000 0.418 6 L N -0.183 121.040 121.223 -0.000 0.000 2.131 6 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 6 L C 2.234 179.104 176.870 -0.000 0.000 1.092 6 L CA 0.533 55.373 54.840 -0.000 0.000 0.759 6 L CB -0.369 41.690 42.059 -0.000 0.000 0.903 6 L HN 0.166 nan 8.230 nan 0.000 0.435 7 V N -0.245 119.669 119.914 -0.000 0.000 2.867 7 V HA -0.239 3.881 4.120 -0.000 0.000 0.260 7 V C 2.369 178.463 176.094 0.000 0.000 1.099 7 V CA 1.586 63.886 62.300 -0.000 0.000 1.122 7 V CB -0.795 31.028 31.823 -0.000 0.000 0.708 7 V HN 0.467 nan 8.190 nan 0.000 0.490 8 R N -0.164 120.336 120.500 -0.000 0.000 2.084 8 R HA 0.175 4.515 4.340 -0.000 0.000 0.209 8 R C 0.812 177.112 176.300 0.000 0.000 1.173 8 R CA 0.174 56.274 56.100 -0.000 0.000 1.053 8 R CB 0.078 30.378 30.300 -0.000 0.000 0.948 8 R HN 0.141 nan 8.270 nan 0.000 0.460 9 K N 1.666 122.066 120.400 -0.000 0.000 2.360 9 K HA 0.273 4.593 4.320 -0.000 0.000 0.235 9 K C -2.540 174.060 176.600 -0.000 0.000 1.077 9 K CA -2.211 54.076 56.287 -0.000 0.000 1.035 9 K CB 1.154 33.654 32.500 -0.000 0.000 1.623 9 K HN -0.085 nan 8.250 nan 0.000 0.462 10 P HA -0.018 nan 4.420 nan 0.000 0.271 10 P C -0.545 176.755 177.300 -0.000 0.000 1.233 10 P CA -0.167 62.934 63.100 0.000 0.000 0.795 10 P CB 0.545 32.245 31.700 0.000 0.000 0.936 11 R N 0.908 121.408 120.500 -0.000 0.000 2.309 11 R HA 0.315 4.655 4.340 -0.000 0.000 0.331 11 R C -0.148 176.152 176.300 -0.000 0.000 1.116 11 R CA -0.167 55.933 56.100 -0.000 0.000 0.970 11 R CB -0.594 29.706 30.300 -0.000 0.000 1.024 11 R HN 0.436 nan 8.270 nan 0.000 0.472 12 A N 5.680 128.500 122.820 -0.000 0.000 2.395 12 A HA 0.169 4.489 4.320 -0.000 0.000 0.286 12 A C 1.082 178.666 177.584 -0.000 0.000 1.193 12 A CA -0.560 51.477 52.037 0.000 0.000 0.852 12 A CB 0.320 19.320 19.000 0.000 0.000 1.118 12 A HN 0.549 nan 8.150 nan 0.000 0.524 13 R N 2.474 122.974 120.500 0.000 0.000 2.190 13 R HA 0.084 4.424 4.340 -0.000 0.000 0.209 13 R C 0.491 176.791 176.300 0.000 0.000 1.100 13 R CA 1.385 57.485 56.100 0.000 0.000 0.887 13 R CB -1.022 29.279 30.300 0.001 0.000 0.767 13 R HN 0.866 nan 8.270 nan 0.000 0.466 14 K N -1.220 119.180 120.400 0.001 0.000 4.871 14 K HA 0.014 4.334 4.320 -0.000 0.000 0.634 14 K C -0.865 175.736 176.600 0.002 0.000 0.978 14 K CA 0.105 56.392 56.287 0.001 0.000 0.948 14 K CB 0.051 32.551 32.500 -0.000 0.000 1.812 14 K HN 0.206 nan 8.250 nan 0.000 0.841 15 V N -2.183 117.732 119.914 0.002 0.000 2.724 15 V HA 0.631 4.751 4.120 -0.000 0.000 0.341 15 V C 0.495 176.591 176.094 0.004 0.000 1.254 15 V CA -0.219 62.084 62.300 0.004 0.000 1.261 15 V CB 0.260 32.086 31.823 0.005 0.000 1.445 15 V HN 1.063 nan 8.190 nan 0.000 0.652 16 A N 2.467 125.289 122.820 0.002 0.000 2.589 16 A HA 0.167 4.487 4.320 -0.000 0.000 0.265 16 A C 1.084 178.670 177.584 0.004 0.000 0.973 16 A CA 0.969 53.006 52.037 0.001 0.000 0.902 16 A CB -0.262 18.737 19.000 -0.001 0.000 0.846 16 A HN 1.032 nan 8.150 nan 0.000 0.489 17 K N 2.712 123.114 120.400 0.003 0.000 2.343 17 K HA 0.394 4.714 4.320 -0.000 0.000 0.250 17 K C 0.658 177.263 176.600 0.009 0.000 1.087 17 K CA 0.284 56.575 56.287 0.008 0.000 0.853 17 K CB -0.377 32.126 32.500 0.005 0.000 1.133 17 K HN 0.685 nan 8.250 nan 0.000 0.509 18 S N -1.626 114.083 115.700 0.015 0.000 2.608 18 S HA 0.256 4.726 4.470 -0.000 0.000 0.291 18 S C 0.260 174.861 174.600 0.001 0.000 1.146 18 S CA -0.675 57.535 58.200 0.018 0.000 1.043 18 S CB 0.498 63.724 63.200 0.043 0.000 1.037 18 S HN 0.568 nan 8.310 nan 0.000 0.520 19 N N 0.567 119.260 118.700 -0.011 0.000 2.300 19 N HA 0.052 4.792 4.740 -0.000 0.000 0.179 19 N C -0.183 175.280 175.510 -0.078 0.000 1.016 19 N CA 0.928 53.949 53.050 -0.047 0.000 0.876 19 N CB 0.169 38.623 38.487 -0.054 0.000 0.979 19 N HN 0.553 nan 8.380 nan 0.000 0.432 20 V N -1.360 118.538 119.914 -0.027 0.000 2.577 20 V HA 0.357 4.477 4.120 -0.000 0.000 0.294 20 V C -2.833 173.390 176.094 0.214 0.000 1.052 20 V CA -1.906 60.392 62.300 -0.003 0.000 0.891 20 V CB 1.949 33.694 31.823 -0.130 0.000 1.017 20 V HN -0.049 nan 8.190 nan 0.000 0.436 21 P HA 0.243 nan 4.420 nan 0.000 0.235 21 P C 0.701 178.233 177.300 0.387 0.000 1.765 21 P CA 0.242 63.522 63.100 0.301 0.000 1.034 21 P CB 0.666 32.529 31.700 0.273 0.000 1.984 22 A N 2.792 125.788 122.820 0.294 0.000 2.324 22 A HA 0.209 4.529 4.320 -0.000 0.000 0.240 22 A C 0.633 178.234 177.584 0.029 0.000 1.347 22 A CA -0.334 51.782 52.037 0.132 0.000 1.036 22 A CB -1.273 17.805 19.000 0.131 0.000 0.917 22 A HN 0.506 nan 8.150 nan 0.000 0.519 23 L N -1.680 119.566 121.223 0.038 0.000 0.653 23 L HA -0.242 4.098 4.340 -0.000 0.000 0.357 23 L C 0.405 177.244 176.870 -0.052 0.000 1.005 23 L CA 1.301 56.079 54.840 -0.103 0.000 1.221 23 L CB -1.095 40.783 42.059 -0.303 0.000 0.046 23 L HN 0.819 nan 8.230 nan 0.000 0.116 24 E N 3.316 123.486 120.200 -0.050 0.000 2.237 24 E HA -0.194 4.156 4.350 -0.000 0.000 0.223 24 E C 0.907 177.502 176.600 -0.008 0.000 1.349 24 E CA 0.846 57.229 56.400 -0.029 0.000 0.715 24 E CB -1.435 28.237 29.700 -0.046 0.000 1.143 24 E HN 1.990 nan 8.360 nan 0.000 0.364 25 A N -1.127 121.701 122.820 0.013 0.000 2.203 25 A HA -0.267 4.053 4.320 -0.000 0.000 0.279 25 A C 0.306 177.899 177.584 0.014 0.000 1.396 25 A CA 1.134 53.186 52.037 0.025 0.000 0.747 25 A CB -1.957 17.056 19.000 0.022 0.000 1.151 25 A HN 0.514 nan 8.150 nan 0.000 0.345 26 C N 3.067 122.374 119.300 0.012 0.000 2.358 26 C HA 0.617 5.077 4.460 -0.000 0.000 0.342 26 C C 0.357 175.358 174.990 0.018 0.000 1.234 26 C CA -0.403 58.616 59.018 0.002 0.000 1.969 26 C CB 1.184 28.912 27.740 -0.020 0.000 2.346 26 C HN 0.758 nan 8.230 nan 0.000 0.525 27 P HA -0.087 nan 4.420 nan 0.000 0.222 27 P C -0.246 177.070 177.300 0.027 0.000 1.147 27 P CA 1.582 64.695 63.100 0.023 0.000 0.790 27 P CB 0.340 32.049 31.700 0.014 0.000 0.780 28 Q N -1.735 118.072 119.800 0.012 0.000 2.503 28 Q HA 0.429 4.769 4.340 -0.000 0.000 0.268 28 Q C -1.212 174.777 176.000 -0.018 0.000 0.982 28 Q CA -0.763 55.044 55.803 0.006 0.000 0.907 28 Q CB 1.307 30.051 28.738 0.010 0.000 1.467 28 Q HN -0.197 nan 8.270 nan 0.000 0.394 29 K N 1.571 121.949 120.400 -0.036 0.000 2.378 29 K HA 0.492 4.812 4.320 -0.000 0.000 0.252 29 K C -0.670 175.902 176.600 -0.047 0.000 0.931 29 K CA -0.719 55.534 56.287 -0.057 0.000 0.794 29 K CB 3.167 35.610 32.500 -0.095 0.000 1.181 29 K HN 0.706 nan 8.250 nan 0.000 0.425 30 R N 0.254 120.731 120.500 -0.039 0.000 2.560 30 R HA 0.556 4.896 4.340 -0.000 0.000 0.270 30 R C -0.270 176.015 176.300 -0.026 0.000 1.074 30 R CA -0.127 55.958 56.100 -0.025 0.000 1.140 30 R CB 0.802 31.090 30.300 -0.019 0.000 1.073 30 R HN 0.741 nan 8.270 nan 0.000 0.527 31 G N 0.494 109.289 108.800 -0.009 0.000 2.759 31 G HA2 0.302 4.262 3.960 -0.000 0.000 0.297 31 G HA3 0.302 4.262 3.960 -0.000 0.000 0.297 31 G C 0.023 174.934 174.900 0.018 0.000 1.434 31 G CA -0.736 44.363 45.100 -0.001 0.000 0.980 31 G HN 0.452 nan 8.290 nan 0.000 0.531 32 V N 0.292 120.221 119.914 0.026 0.000 2.515 32 V HA -0.003 4.117 4.120 -0.000 0.000 0.250 32 V C 1.635 177.775 176.094 0.076 0.000 1.058 32 V CA 1.188 63.518 62.300 0.050 0.000 1.064 32 V CB -0.808 31.042 31.823 0.045 0.000 0.675 32 V HN 1.730 nan 8.190 nan 0.000 0.461 33 C N 0.620 119.955 119.300 0.059 0.000 2.024 33 C HA -0.202 4.258 4.460 -0.000 0.000 0.262 33 C C 1.494 176.527 174.990 0.071 0.000 0.752 33 C CA 0.339 59.392 59.018 0.059 0.000 3.025 33 C CB -1.889 25.889 27.740 0.064 0.000 1.723 33 C HN 0.636 nan 8.230 nan 0.000 0.317 34 T N 3.455 118.039 114.554 0.051 0.000 2.590 34 T HA -0.046 4.304 4.350 -0.000 0.000 0.257 34 T C 0.863 175.587 174.700 0.041 0.000 1.080 34 T CA 1.967 64.095 62.100 0.047 0.000 1.180 34 T CB -0.089 68.787 68.868 0.015 0.000 0.865 34 T HN 0.914 nan 8.240 nan 0.000 0.403 35 R N 0.727 121.244 120.500 0.027 0.000 2.725 35 R HA 0.493 4.833 4.340 -0.000 0.000 0.277 35 R C -1.788 174.579 176.300 0.111 0.000 0.987 35 R CA -0.737 55.406 56.100 0.071 0.000 0.901 35 R CB 1.559 31.912 30.300 0.087 0.000 1.207 35 R HN 0.163 nan 8.270 nan 0.000 0.463 36 V N 1.632 121.659 119.914 0.187 0.000 2.364 36 V HA 0.533 4.653 4.120 -0.000 0.000 0.272 36 V C -0.507 175.805 176.094 0.362 0.000 1.036 36 V CA -0.493 61.942 62.300 0.226 0.000 0.880 36 V CB 0.403 32.364 31.823 0.229 0.000 0.991 36 V HN 0.668 nan 8.190 nan 0.000 0.460 37 Y N 2.800 123.139 120.300 0.064 0.000 2.593 37 Y HA 0.728 5.278 4.550 0.000 0.000 0.330 37 Y C 1.027 176.965 175.900 0.062 0.000 1.223 37 Y CA -0.520 57.615 58.100 0.058 0.000 1.350 37 Y CB 2.512 41.002 38.460 0.051 0.000 1.499 37 Y HN 0.741 nan 8.280 nan 0.000 0.554 38 T N -1.439 113.193 114.554 0.131 0.000 3.318 38 T HA 0.213 4.563 4.350 -0.000 0.000 0.304 38 T C -0.682 174.056 174.700 0.063 0.000 1.051 38 T CA -0.885 61.265 62.100 0.084 0.000 1.546 38 T CB -0.314 68.575 68.868 0.035 0.000 0.875 38 T HN 0.631 nan 8.240 nan 0.000 0.578 39 T N 0.173 114.797 114.554 0.116 0.000 2.881 39 T HA 0.671 5.021 4.350 -0.000 0.000 0.278 39 T C 0.281 175.017 174.700 0.060 0.000 0.982 39 T CA -0.596 61.558 62.100 0.090 0.000 0.989 39 T CB 1.014 69.955 68.868 0.122 0.000 1.058 39 T HN 0.473 nan 8.240 nan 0.000 0.529 40 T N 2.435 117.013 114.554 0.040 0.000 2.907 40 T HA 0.523 4.873 4.350 -0.000 0.000 0.284 40 T C -1.903 172.805 174.700 0.013 0.000 1.004 40 T CA -1.162 60.953 62.100 0.024 0.000 1.063 40 T CB 0.962 69.839 68.868 0.016 0.000 0.992 40 T HN 0.625 nan 8.240 nan 0.000 0.483 41 P HA 0.221 nan 4.420 nan 0.000 0.317 41 P C 0.271 177.562 177.300 -0.014 0.000 1.316 41 P CA -0.360 62.730 63.100 -0.017 0.000 0.744 41 P CB 0.679 32.365 31.700 -0.024 0.000 1.521 42 K N -0.462 119.925 120.400 -0.021 0.000 2.868 42 K HA 0.125 4.444 4.320 -0.000 0.000 0.304 42 K C 1.824 178.416 176.600 -0.012 0.000 1.007 42 K CA -0.136 56.141 56.287 -0.018 0.000 1.123 42 K CB -0.179 32.306 32.500 -0.024 0.000 1.408 42 K HN 0.289 nan 8.250 nan 0.000 0.522 43 K N 1.272 121.665 120.400 -0.012 0.000 1.985 43 K HA -0.090 4.230 4.320 -0.000 0.000 0.210 43 K C -0.455 176.140 176.600 -0.008 0.000 1.047 43 K CA 1.206 57.488 56.287 -0.009 0.000 0.932 43 K CB -1.318 31.177 32.500 -0.009 0.000 0.716 43 K HN 0.368 nan 8.250 nan 0.000 0.439 44 P HA -0.148 nan 4.420 nan 0.000 0.216 44 P C -0.203 177.093 177.300 -0.007 0.000 1.150 44 P CA 1.352 64.447 63.100 -0.009 0.000 0.837 44 P CB -0.071 31.623 31.700 -0.010 0.000 0.786 45 N N -0.979 117.715 118.700 -0.009 0.000 2.566 45 N HA 0.399 5.139 4.740 -0.000 0.000 0.299 45 N C -0.629 174.879 175.510 -0.004 0.000 1.277 45 N CA -0.573 52.473 53.050 -0.007 0.000 0.965 45 N CB 0.765 39.245 38.487 -0.012 0.000 1.142 45 N HN -0.097 nan 8.380 nan 0.000 0.596 46 S N -0.678 115.022 115.700 -0.001 0.000 2.561 46 S HA 0.634 5.104 4.470 -0.000 0.000 0.292 46 S C -1.757 172.848 174.600 0.009 0.000 1.107 46 S CA -0.295 57.907 58.200 0.003 0.000 0.969 46 S CB 0.207 63.409 63.200 0.003 0.000 1.150 46 S HN 0.830 nan 8.310 nan 0.000 0.451 47 A N 3.593 126.421 122.820 0.013 0.000 2.775 47 A HA 0.682 5.002 4.320 -0.000 0.000 0.305 47 A C -2.049 175.554 177.584 0.032 0.000 1.082 47 A CA -0.666 51.386 52.037 0.024 0.000 0.591 47 A CB 0.261 19.279 19.000 0.030 0.000 1.472 47 A HN 1.001 nan 8.150 nan 0.000 0.636 48 L N 0.665 121.917 121.223 0.048 0.000 2.678 48 L HA 0.380 4.720 4.340 -0.000 0.000 0.250 48 L C -0.304 176.625 176.870 0.099 0.000 1.455 48 L CA -0.752 54.123 54.840 0.059 0.000 0.823 48 L CB 0.614 42.701 42.059 0.047 0.000 1.107 48 L HN 0.530 nan 8.230 nan 0.000 0.514 49 R N 1.579 122.153 120.500 0.123 0.000 2.537 49 R HA 0.056 4.396 4.340 -0.000 0.000 0.281 49 R C -0.033 176.429 176.300 0.272 0.000 0.988 49 R CA 0.454 56.710 56.100 0.259 0.000 1.077 49 R CB 0.018 30.405 30.300 0.145 0.000 0.932 49 R HN 0.230 nan 8.270 nan 0.000 0.409 50 K N 2.353 122.908 120.400 0.259 0.000 2.284 50 K HA 0.286 4.606 4.320 -0.000 0.000 0.287 50 K C -0.293 176.346 176.600 0.064 0.000 1.081 50 K CA -0.443 55.873 56.287 0.048 0.000 0.910 50 K CB 0.914 33.287 32.500 -0.210 0.000 1.088 50 K HN 0.234 nan 8.250 nan 0.000 0.478 51 V N 0.970 120.968 119.914 0.141 0.000 3.352 51 V HA 0.558 4.678 4.120 -0.000 0.000 0.299 51 V C -0.230 175.930 176.094 0.109 0.000 1.228 51 V CA -0.985 61.413 62.300 0.164 0.000 1.017 51 V CB 1.543 33.486 31.823 0.199 0.000 1.237 51 V HN 1.023 nan 8.190 nan 0.000 0.472 52 C N -0.145 119.215 119.300 0.100 0.000 3.234 52 C HA 0.520 4.980 4.460 -0.000 0.000 0.439 52 C C -0.812 174.200 174.990 0.037 0.000 0.946 52 C CA -0.930 58.134 59.018 0.077 0.000 1.193 52 C CB 0.547 28.333 27.740 0.077 0.000 1.579 52 C HN 0.951 nan 8.230 nan 0.000 0.614 53 R N 2.616 123.104 120.500 -0.021 0.000 2.248 53 R HA 0.613 4.953 4.340 -0.000 0.000 0.328 53 R C -0.245 176.056 176.300 0.001 0.000 1.067 53 R CA -0.003 56.075 56.100 -0.037 0.000 0.924 53 R CB 0.786 31.017 30.300 -0.114 0.000 1.013 53 R HN 0.767 nan 8.270 nan 0.000 0.454 54 V N 4.375 124.299 119.914 0.016 0.000 2.834 54 V HA 0.398 4.517 4.120 -0.000 0.000 0.313 54 V C 0.403 176.507 176.094 0.017 0.000 1.060 54 V CA -0.785 61.528 62.300 0.021 0.000 0.989 54 V CB 1.757 33.591 31.823 0.017 0.000 1.041 54 V HN 0.670 nan 8.190 nan 0.000 0.459 55 R N 2.703 123.217 120.500 0.023 0.000 2.505 55 R HA 0.442 4.782 4.340 -0.000 0.000 0.284 55 R C -0.669 175.643 176.300 0.020 0.000 1.324 55 R CA -0.484 55.633 56.100 0.029 0.000 1.432 55 R CB 0.181 30.500 30.300 0.032 0.000 1.107 55 R HN 0.716 nan 8.270 nan 0.000 0.587 56 L N 1.783 123.017 121.223 0.018 0.000 2.517 56 L HA -0.096 4.244 4.340 -0.000 0.000 0.294 56 L C 2.046 178.902 176.870 -0.023 0.000 1.264 56 L CA 0.676 55.508 54.840 -0.014 0.000 0.839 56 L CB 0.470 42.516 42.059 -0.022 0.000 1.098 56 L HN 0.652 nan 8.230 nan 0.000 0.525 57 T N -2.252 112.272 114.554 -0.049 0.000 3.025 57 T HA -0.123 4.227 4.350 -0.000 0.000 0.270 57 T C 0.906 175.560 174.700 -0.076 0.000 1.126 57 T CA 1.138 63.205 62.100 -0.054 0.000 1.105 57 T CB -0.481 68.352 68.868 -0.058 0.000 0.884 57 T HN 0.760 nan 8.240 nan 0.000 0.522 58 N N 0.809 119.438 118.700 -0.117 0.000 2.535 58 N HA 0.250 4.990 4.740 -0.000 0.000 0.294 58 N C 0.845 176.283 175.510 -0.120 0.000 1.408 58 N CA -0.037 52.903 53.050 -0.183 0.000 0.927 58 N CB -0.118 38.154 38.487 -0.358 0.000 1.276 58 N HN 0.468 nan 8.380 nan 0.000 0.505 59 G N 0.789 109.593 108.800 0.008 0.000 2.386 59 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.295 59 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.295 59 G C -1.023 174.085 174.900 0.347 0.000 0.979 59 G CA -0.021 45.148 45.100 0.114 0.000 1.193 59 G HN 0.418 nan 8.290 nan 0.000 0.508 60 F N 0.739 120.666 119.950 -0.038 0.000 2.552 60 F HA 0.322 4.849 4.527 -0.000 0.000 0.369 60 F C 0.297 176.070 175.800 -0.044 0.000 1.112 60 F CA -1.998 55.978 58.000 -0.041 0.000 1.129 60 F CB 1.262 40.224 39.000 -0.064 0.000 1.360 60 F HN 0.126 nan 8.300 nan 0.000 0.473 61 E N 3.674 123.904 120.200 0.050 0.000 1.939 61 E HA 0.181 4.531 4.350 -0.000 0.000 0.259 61 E C 0.150 176.741 176.600 -0.016 0.000 1.259 61 E CA 0.107 56.510 56.400 0.006 0.000 0.971 61 E CB 0.448 30.139 29.700 -0.015 0.000 1.055 61 E HN 0.335 nan 8.360 nan 0.000 0.420 62 V N 0.067 119.987 119.914 0.010 0.000 3.103 62 V HA 0.714 4.834 4.120 -0.000 0.000 0.318 62 V C 0.076 176.220 176.094 0.085 0.000 1.114 62 V CA -0.978 61.359 62.300 0.062 0.000 1.020 62 V CB 2.154 34.002 31.823 0.041 0.000 1.085 62 V HN 0.366 nan 8.190 nan 0.000 0.446 63 T N 1.862 116.515 114.554 0.165 0.000 2.797 63 T HA 0.728 5.078 4.350 -0.000 0.000 0.279 63 T C -0.154 174.680 174.700 0.223 0.000 0.991 63 T CA -0.268 61.913 62.100 0.135 0.000 0.979 63 T CB 1.110 70.026 68.868 0.080 0.000 0.943 63 T HN 1.310 nan 8.240 nan 0.000 0.444 64 S N 2.254 118.069 115.700 0.192 0.000 2.526 64 S HA 0.640 5.110 4.470 -0.000 0.000 0.293 64 S C -1.007 173.749 174.600 0.260 0.000 1.092 64 S CA -0.956 57.393 58.200 0.248 0.000 0.980 64 S CB 1.252 64.577 63.200 0.209 0.000 1.048 64 S HN 0.622 nan 8.310 nan 0.000 0.483 65 Y N 1.924 122.342 120.300 0.196 0.000 2.298 65 Y HA 0.625 5.175 4.550 -0.000 0.000 0.329 65 Y C -0.729 175.227 175.900 0.093 0.000 1.293 65 Y CA -1.157 57.042 58.100 0.165 0.000 1.388 65 Y CB 0.674 39.297 38.460 0.270 0.000 1.309 65 Y HN 0.665 nan 8.280 nan 0.000 0.544 66 I N 4.262 124.333 120.570 -0.832 0.000 2.537 66 I HA 0.348 4.518 4.170 -0.000 0.000 0.276 66 I C 0.608 176.169 176.117 -0.926 0.000 1.063 66 I CA -0.301 60.591 61.300 -0.679 0.000 1.144 66 I CB 0.722 38.397 38.000 -0.543 0.000 1.252 66 I HN 0.754 nan 8.210 nan 0.000 0.480 67 G N 3.096 111.515 108.800 -0.634 0.000 2.712 67 G HA2 0.474 4.434 3.960 -0.000 0.000 0.258 67 G HA3 0.474 4.434 3.960 -0.000 0.000 0.258 67 G C 0.373 175.229 174.900 -0.074 0.000 1.241 67 G CA 0.292 45.233 45.100 -0.266 0.000 0.923 67 G HN 1.042 nan 8.290 nan 0.000 0.548 68 G N -1.253 107.563 108.800 0.027 0.000 2.757 68 G HA2 0.007 3.967 3.960 -0.000 0.000 0.686 68 G HA3 0.007 3.967 3.960 -0.000 0.000 0.686 68 G C -0.434 174.420 174.900 -0.077 0.000 1.452 68 G CA -0.017 45.017 45.100 -0.109 0.000 0.922 68 G HN 0.800 nan 8.290 nan 0.000 0.588 69 E N 0.643 120.794 120.200 -0.081 0.000 2.217 69 E HA 0.526 4.876 4.350 -0.000 0.000 0.279 69 E C 0.941 177.543 176.600 0.003 0.000 1.068 69 E CA 1.031 57.413 56.400 -0.031 0.000 0.882 69 E CB 0.696 30.374 29.700 -0.038 0.000 1.039 69 E HN 2.169 nan 8.360 nan 0.000 0.418 70 G N 3.048 111.881 108.800 0.055 0.000 2.892 70 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.686 70 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.686 70 G C -0.189 174.813 174.900 0.169 0.000 1.244 70 G CA -0.039 45.137 45.100 0.126 0.000 0.947 70 G HN 0.710 nan 8.290 nan 0.000 0.584 71 H N 0.537 119.588 119.070 -0.031 0.000 3.941 71 H HA 0.703 5.258 4.556 -0.000 0.000 0.343 71 H C 0.996 176.314 175.328 -0.015 0.000 1.508 71 H CA 0.193 56.225 56.048 -0.027 0.000 1.343 71 H CB 0.645 30.387 29.762 -0.034 0.000 0.810 71 H HN 1.063 nan 8.280 nan 0.000 0.757 72 N N -0.476 118.095 118.700 -0.215 0.000 1.856 72 N HA 0.028 4.768 4.740 -0.000 0.000 0.223 72 N C -0.662 174.769 175.510 -0.131 0.000 1.438 72 N CA -0.175 52.743 53.050 -0.220 0.000 0.693 72 N CB -0.012 38.425 38.487 -0.082 0.000 1.051 72 N HN 0.381 nan 8.380 nan 0.000 0.563 73 L N 1.056 122.277 121.223 -0.003 0.000 2.514 73 L HA 0.159 4.499 4.340 -0.000 0.000 0.280 73 L C 0.919 177.803 176.870 0.024 0.000 1.223 73 L CA 0.684 55.572 54.840 0.081 0.000 0.864 73 L CB 0.397 42.580 42.059 0.208 0.000 1.118 73 L HN 0.306 nan 8.230 nan 0.000 0.494 74 Q N 0.655 120.465 119.800 0.016 0.000 3.096 74 Q HA 0.100 4.440 4.340 -0.000 0.000 0.247 74 Q C 0.522 176.509 176.000 -0.022 0.000 1.098 74 Q CA -0.550 55.246 55.803 -0.011 0.000 0.536 74 Q CB 0.673 29.387 28.738 -0.040 0.000 4.614 74 Q HN 0.621 nan 8.270 nan 0.000 0.294 75 E N 0.334 120.478 120.200 -0.093 0.000 1.949 75 E HA -0.164 4.186 4.350 -0.000 0.000 0.205 75 E C 0.849 177.349 176.600 -0.166 0.000 0.957 75 E CA 1.691 57.959 56.400 -0.220 0.000 0.886 75 E CB -0.184 29.248 29.700 -0.448 0.000 0.824 75 E HN 0.458 nan 8.360 nan 0.000 0.555 76 H N 0.244 119.326 119.070 0.021 0.000 2.749 76 H HA 0.179 4.735 4.556 -0.000 0.000 0.306 76 H C -0.191 175.148 175.328 0.018 0.000 1.091 76 H CA 0.642 56.700 56.048 0.018 0.000 1.180 76 H CB -1.294 28.476 29.762 0.013 0.000 1.349 76 H HN 0.097 nan 8.280 nan 0.000 0.570 77 S N 0.522 116.271 115.700 0.082 0.000 2.898 77 S HA 0.092 4.562 4.470 -0.000 0.000 0.324 77 S C 0.652 175.291 174.600 0.065 0.000 1.171 77 S CA -0.553 57.684 58.200 0.062 0.000 1.288 77 S CB -0.636 62.591 63.200 0.045 0.000 1.490 77 S HN 0.044 nan 8.310 nan 0.000 0.570 78 V N 5.797 125.748 119.914 0.063 0.000 2.557 78 V HA 0.126 4.246 4.120 -0.000 0.000 0.301 78 V C 0.666 176.782 176.094 0.036 0.000 1.026 78 V CA 0.286 62.613 62.300 0.046 0.000 1.137 78 V CB -0.951 30.892 31.823 0.034 0.000 0.917 78 V HN 0.890 nan 8.190 nan 0.000 0.484 79 I N 3.007 123.596 120.570 0.032 0.000 3.343 79 I HA 0.799 4.969 4.170 -0.000 0.000 0.315 79 I C -1.255 174.872 176.117 0.018 0.000 1.153 79 I CA -1.289 60.028 61.300 0.028 0.000 0.952 79 I CB 2.261 40.283 38.000 0.037 0.000 1.287 79 I HN 0.415 nan 8.210 nan 0.000 0.472 80 L N 2.354 123.588 121.223 0.017 0.000 2.342 80 L HA 0.634 4.974 4.340 -0.000 0.000 0.271 80 L C -1.029 175.854 176.870 0.021 0.000 1.008 80 L CA -0.613 54.233 54.840 0.010 0.000 0.818 80 L CB 1.778 43.843 42.059 0.009 0.000 1.296 80 L HN 0.412 nan 8.230 nan 0.000 0.427 81 I N 3.923 124.500 120.570 0.011 0.000 2.392 81 I HA 0.384 4.554 4.170 -0.000 0.000 0.295 81 I C 0.958 177.114 176.117 0.065 0.000 0.985 81 I CA -0.225 61.097 61.300 0.036 0.000 1.221 81 I CB 1.416 39.389 38.000 -0.044 0.000 1.366 81 I HN 0.768 nan 8.210 nan 0.000 0.467 82 R N 3.996 124.573 120.500 0.128 0.000 2.128 82 R HA 0.232 4.572 4.340 -0.000 0.000 0.211 82 R C 0.579 176.976 176.300 0.162 0.000 1.067 82 R CA 0.985 57.162 56.100 0.128 0.000 1.010 82 R CB 0.312 30.697 30.300 0.142 0.000 0.922 82 R HN 0.918 nan 8.270 nan 0.000 0.457 83 G N -0.446 108.503 108.800 0.248 0.000 2.894 83 G HA2 0.040 4.000 3.960 -0.000 0.000 0.263 83 G HA3 0.040 4.000 3.960 -0.000 0.000 0.263 83 G C -0.360 174.584 174.900 0.074 0.000 1.013 83 G CA -0.275 44.994 45.100 0.281 0.000 1.226 83 G HN 0.642 nan 8.290 nan 0.000 0.563 84 G N 0.754 109.497 108.800 -0.094 0.000 2.760 84 G HA2 0.829 4.789 3.960 -0.000 0.000 0.296 84 G HA3 0.829 4.789 3.960 -0.000 0.000 0.296 84 G C -0.213 174.373 174.900 -0.523 0.000 1.427 84 G CA -0.181 44.738 45.100 -0.302 0.000 1.109 84 G HN 1.193 nan 8.290 nan 0.000 0.553 85 R N 0.424 120.709 120.500 -0.358 0.000 2.531 85 R HA 0.691 5.031 4.340 -0.000 0.000 0.273 85 R C -1.066 175.070 176.300 -0.273 0.000 1.070 85 R CA -0.524 55.388 56.100 -0.315 0.000 1.112 85 R CB 1.538 31.701 30.300 -0.227 0.000 1.049 85 R HN 0.197 nan 8.270 nan 0.000 0.508 86 V N 3.492 123.275 119.914 -0.219 0.000 2.409 86 V HA 0.160 4.280 4.120 -0.000 0.000 0.291 86 V C 0.864 176.871 176.094 -0.145 0.000 1.020 86 V CA -0.795 61.397 62.300 -0.180 0.000 0.848 86 V CB 1.207 32.889 31.823 -0.235 0.000 0.990 86 V HN 0.941 nan 8.190 nan 0.000 0.430 87 K N 3.503 123.834 120.400 -0.116 0.000 1.964 87 K HA -0.139 4.181 4.320 -0.000 0.000 0.218 87 K C 1.414 177.961 176.600 -0.088 0.000 1.043 87 K CA 2.157 58.391 56.287 -0.089 0.000 0.966 87 K CB -0.247 32.214 32.500 -0.065 0.000 0.739 87 K HN 0.686 nan 8.250 nan 0.000 0.443 88 D N -0.016 120.330 120.400 -0.090 0.000 2.332 88 D HA -0.144 4.496 4.640 -0.000 0.000 0.209 88 D C -0.179 176.072 176.300 -0.081 0.000 0.988 88 D CA 0.824 54.776 54.000 -0.079 0.000 0.912 88 D CB 0.017 40.768 40.800 -0.082 0.000 0.899 88 D HN 0.094 nan 8.370 nan 0.000 0.477 89 L N 1.903 123.062 121.223 -0.108 0.000 2.301 89 L HA 0.296 4.636 4.340 -0.000 0.000 0.278 89 L C -2.267 174.561 176.870 -0.070 0.000 1.022 89 L CA -1.715 53.075 54.840 -0.085 0.000 0.854 89 L CB 1.348 43.339 42.059 -0.114 0.000 1.226 89 L HN -0.197 nan 8.230 nan 0.000 0.429 90 P HA 0.212 nan 4.420 nan 0.000 0.271 90 P C 0.776 178.051 177.300 -0.041 0.000 1.216 90 P CA 0.620 63.692 63.100 -0.046 0.000 0.776 90 P CB 1.854 33.535 31.700 -0.032 0.000 0.881 91 G N 2.170 110.937 108.800 -0.056 0.000 2.454 91 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.225 91 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.225 91 G C 0.085 174.950 174.900 -0.059 0.000 1.138 91 G CA 0.087 45.157 45.100 -0.050 0.000 0.667 91 G HN 0.524 nan 8.290 nan 0.000 0.512 92 V N 1.779 121.664 119.914 -0.048 0.000 2.382 92 V HA 0.348 4.468 4.120 -0.000 0.000 0.250 92 V C 1.417 177.423 176.094 -0.147 0.000 1.069 92 V CA 1.318 63.596 62.300 -0.036 0.000 1.130 92 V CB 0.440 32.263 31.823 -0.000 0.000 1.165 92 V HN 0.428 nan 8.190 nan 0.000 0.483 93 R N 2.611 122.945 120.500 -0.277 0.000 2.586 93 R HA 0.365 4.705 4.340 -0.000 0.000 0.336 93 R C -0.954 174.837 176.300 -0.848 0.000 1.060 93 R CA -0.009 55.759 56.100 -0.553 0.000 1.079 93 R CB 0.351 30.255 30.300 -0.661 0.000 1.317 93 R HN 0.655 nan 8.270 nan 0.000 0.568 94 Y N -2.109 118.150 120.300 -0.068 0.000 2.588 94 Y HA 0.406 4.956 4.550 -0.000 0.000 0.343 94 Y C -0.084 175.836 175.900 0.034 0.000 1.065 94 Y CA -1.096 56.986 58.100 -0.030 0.000 1.038 94 Y CB 1.500 39.978 38.460 0.030 0.000 1.297 94 Y HN -0.040 nan 8.280 nan 0.000 0.467 95 H N -0.869 118.343 119.070 0.237 0.000 2.797 95 H HA 0.693 5.249 4.556 -0.000 0.000 0.362 95 H C -0.933 174.457 175.328 0.102 0.000 1.183 95 H CA -1.133 55.009 56.048 0.156 0.000 1.197 95 H CB 2.234 32.063 29.762 0.112 0.000 1.835 95 H HN 0.635 nan 8.280 nan 0.000 0.567 96 T N -0.535 114.119 114.554 0.166 0.000 2.807 96 T HA 0.307 4.657 4.350 -0.000 0.000 0.279 96 T C -0.293 174.411 174.700 0.006 0.000 0.993 96 T CA -1.029 61.110 62.100 0.064 0.000 0.970 96 T CB 0.920 69.804 68.868 0.026 0.000 0.950 96 T HN 0.274 nan 8.240 nan 0.000 0.441 97 V N 3.700 123.621 119.914 0.012 0.000 2.377 97 V HA 0.192 4.312 4.120 -0.000 0.000 0.254 97 V C 1.227 177.314 176.094 -0.012 0.000 1.060 97 V CA -0.558 61.734 62.300 -0.014 0.000 1.068 97 V CB -1.083 30.739 31.823 -0.002 0.000 1.113 97 V HN 0.833 nan 8.190 nan 0.000 0.484 98 R N 4.031 124.515 120.500 -0.026 0.000 4.874 98 R HA 0.233 4.573 4.340 -0.000 0.000 0.173 98 R C 1.189 177.507 176.300 0.028 0.000 2.034 98 R CA 0.588 56.699 56.100 0.017 0.000 1.630 98 R CB -0.225 30.113 30.300 0.064 0.000 1.372 98 R HN 0.966 nan 8.270 nan 0.000 0.843 99 G N -1.128 107.682 108.800 0.017 0.000 4.446 99 G HA2 0.182 4.142 3.960 -0.000 0.000 0.205 99 G HA3 0.182 4.142 3.960 -0.000 0.000 0.205 99 G C -0.303 174.605 174.900 0.013 0.000 0.820 99 G CA 0.234 45.345 45.100 0.018 0.000 0.792 99 G HN 0.449 nan 8.290 nan 0.000 0.525 100 A N 0.024 122.851 122.820 0.012 0.000 2.435 100 A HA 0.935 5.255 4.320 -0.000 0.000 0.296 100 A C 0.699 178.291 177.584 0.014 0.000 1.147 100 A CA -0.288 51.755 52.037 0.011 0.000 0.775 100 A CB 0.910 19.915 19.000 0.007 0.000 1.340 100 A HN 0.950 nan 8.150 nan 0.000 0.427 101 L N -1.256 119.974 121.223 0.012 0.000 7.213 101 L HA -0.313 4.027 4.340 -0.000 0.000 0.061 101 L C 0.446 177.327 176.870 0.018 0.000 1.387 101 L CA 1.035 55.883 54.840 0.014 0.000 1.628 101 L CB -0.750 41.318 42.059 0.015 0.000 2.745 101 L HN 0.857 nan 8.230 nan 0.000 1.105 102 D N -0.412 120.001 120.400 0.022 0.000 2.378 102 D HA 0.030 4.670 4.640 -0.000 0.000 0.227 102 D C 0.494 176.811 176.300 0.028 0.000 1.012 102 D CA 0.591 54.605 54.000 0.024 0.000 0.905 102 D CB -0.439 40.379 40.800 0.030 0.000 0.895 102 D HN 0.384 nan 8.370 nan 0.000 0.532 103 C N 2.120 121.438 119.300 0.030 0.000 2.394 103 C HA 0.440 4.900 4.460 -0.000 0.000 0.362 103 C C 1.144 176.154 174.990 0.033 0.000 1.268 103 C CA -0.713 58.328 59.018 0.037 0.000 1.828 103 C CB -1.132 26.629 27.740 0.035 0.000 2.442 103 C HN 0.335 nan 8.230 nan 0.000 0.549 104 S N 5.112 120.834 115.700 0.036 0.000 2.655 104 S HA 0.759 5.229 4.470 -0.000 0.000 0.265 104 S C 0.211 174.837 174.600 0.043 0.000 1.240 104 S CA -0.017 58.202 58.200 0.032 0.000 0.986 104 S CB 1.165 64.378 63.200 0.023 0.000 0.985 104 S HN 1.241 nan 8.310 nan 0.000 0.562 105 G N -0.381 108.445 108.800 0.043 0.000 2.432 105 G HA2 0.549 4.508 3.960 -0.000 0.000 0.331 105 G HA3 0.549 4.508 3.960 -0.000 0.000 0.331 105 G C -0.575 174.357 174.900 0.053 0.000 1.170 105 G CA -0.980 44.158 45.100 0.064 0.000 0.943 105 G HN 0.828 nan 8.290 nan 0.000 0.483 106 V N 0.790 120.744 119.914 0.066 0.000 2.814 106 V HA 0.052 4.172 4.120 -0.000 0.000 0.307 106 V C 0.205 176.289 176.094 -0.016 0.000 1.089 106 V CA 0.237 62.532 62.300 -0.009 0.000 1.212 106 V CB 0.361 32.108 31.823 -0.128 0.000 0.912 106 V HN 0.797 nan 8.190 nan 0.000 0.497 107 K N 1.871 122.252 120.400 -0.031 0.000 2.123 107 K HA 0.634 4.954 4.320 -0.000 0.000 0.248 107 K C 0.177 176.754 176.600 -0.038 0.000 0.969 107 K CA -0.540 55.732 56.287 -0.024 0.000 0.882 107 K CB 0.656 33.146 32.500 -0.017 0.000 1.080 107 K HN 0.642 nan 8.250 nan 0.000 0.441 108 D N -1.791 118.593 120.400 -0.027 0.000 2.614 108 D HA -0.249 4.391 4.640 -0.000 0.000 0.182 108 D C -0.233 176.044 176.300 -0.040 0.000 1.067 108 D CA 1.432 55.415 54.000 -0.030 0.000 1.053 108 D CB -0.698 40.083 40.800 -0.032 0.000 1.117 108 D HN 0.532 nan 8.370 nan 0.000 0.438 109 R N 1.588 122.052 120.500 -0.060 0.000 2.513 109 R HA 0.011 4.351 4.340 -0.000 0.000 0.333 109 R C 0.831 177.110 176.300 -0.034 0.000 0.925 109 R CA 0.662 56.712 56.100 -0.083 0.000 1.072 109 R CB 0.435 30.650 30.300 -0.142 0.000 0.914 109 R HN 0.056 nan 8.270 nan 0.000 0.408 110 K N 3.037 123.421 120.400 -0.027 0.000 2.159 110 K HA 0.066 4.386 4.320 -0.000 0.000 0.210 110 K C 0.085 176.691 176.600 0.010 0.000 1.026 110 K CA 0.749 57.034 56.287 -0.004 0.000 0.959 110 K CB -0.187 32.309 32.500 -0.006 0.000 0.890 110 K HN 0.618 nan 8.250 nan 0.000 0.459 111 Q N 0.584 120.388 119.800 0.006 0.000 2.330 111 Q HA 0.249 4.589 4.340 -0.000 0.000 0.279 111 Q C -0.435 175.596 176.000 0.052 0.000 1.024 111 Q CA 0.264 56.081 55.803 0.023 0.000 0.900 111 Q CB 0.417 29.165 28.738 0.016 0.000 1.221 111 Q HN 0.400 nan 8.270 nan 0.000 0.396 112 A N 2.541 125.405 122.820 0.074 0.000 1.977 112 A HA -0.232 4.088 4.320 -0.000 0.000 0.256 112 A C 0.509 178.200 177.584 0.178 0.000 1.365 112 A CA 1.041 53.153 52.037 0.124 0.000 0.721 112 A CB -0.897 18.209 19.000 0.176 0.000 1.192 112 A HN 0.950 nan 8.150 nan 0.000 0.289 113 R N 0.337 120.909 120.500 0.119 0.000 2.279 113 R HA 0.129 4.469 4.340 -0.000 0.000 0.195 113 R C 2.247 178.604 176.300 0.095 0.000 0.905 113 R CA 0.872 57.047 56.100 0.125 0.000 1.044 113 R CB 0.008 30.350 30.300 0.071 0.000 1.056 113 R HN 0.684 nan 8.270 nan 0.000 0.535 114 S N 0.771 116.503 115.700 0.053 0.000 2.402 114 S HA -0.127 4.343 4.470 -0.000 0.000 0.233 114 S C 0.362 174.948 174.600 -0.024 0.000 1.030 114 S CA 1.435 59.643 58.200 0.014 0.000 1.003 114 S CB -0.008 63.194 63.200 0.002 0.000 0.813 114 S HN 0.214 nan 8.310 nan 0.000 0.477 115 K N -0.931 119.435 120.400 -0.058 0.000 2.132 115 K HA 0.419 4.739 4.320 -0.000 0.000 0.241 115 K C -0.165 176.330 176.600 -0.175 0.000 1.000 115 K CA -0.599 55.514 56.287 -0.290 0.000 0.911 115 K CB 0.311 32.440 32.500 -0.619 0.000 1.093 115 K HN 0.145 nan 8.250 nan 0.000 0.460 116 Y N -0.973 119.313 120.300 -0.024 0.000 4.604 116 Y HA -0.246 4.304 4.550 0.000 0.000 0.230 116 Y C 0.765 176.656 175.900 -0.015 0.000 1.066 116 Y CA 0.544 58.628 58.100 -0.027 0.000 1.990 116 Y CB -2.432 36.012 38.460 -0.026 0.000 1.619 116 Y HN 0.920 nan 8.280 nan 0.000 0.649 117 G N 0.561 109.397 108.800 0.061 0.000 2.276 117 G HA2 0.000 3.960 3.960 -0.000 0.000 0.217 117 G HA3 0.000 3.960 3.960 -0.000 0.000 0.217 117 G C -0.560 174.378 174.900 0.063 0.000 0.402 117 G CA 0.383 45.511 45.100 0.046 0.000 1.011 117 G HN 0.853 nan 8.290 nan 0.000 0.398 118 V N 4.067 124.018 119.914 0.061 0.000 2.559 118 V HA 0.260 4.380 4.120 -0.000 0.000 0.289 118 V C 0.272 176.388 176.094 0.036 0.000 1.036 118 V CA -1.505 60.825 62.300 0.050 0.000 0.887 118 V CB 1.699 33.558 31.823 0.060 0.000 1.022 118 V HN 0.685 nan 8.190 nan 0.000 0.442 119 K N 3.104 123.519 120.400 0.025 0.000 2.469 119 K HA 0.124 4.444 4.320 -0.000 0.000 0.274 119 K C 0.563 177.174 176.600 0.018 0.000 0.983 119 K CA -0.268 56.031 56.287 0.019 0.000 0.974 119 K CB 0.967 33.475 32.500 0.014 0.000 0.913 119 K HN 0.763 nan 8.250 nan 0.000 0.493 120 R N 3.796 124.306 120.500 0.016 0.000 2.640 120 R HA -0.040 4.300 4.340 -0.000 0.000 0.270 120 R C -1.171 175.136 176.300 0.011 0.000 1.024 120 R CA -0.750 55.359 56.100 0.014 0.000 1.085 120 R CB 0.264 30.572 30.300 0.012 0.000 0.963 120 R HN 0.393 nan 8.270 nan 0.000 0.426 121 P HA -0.164 nan 4.420 nan 0.000 0.211 121 P C -0.646 176.658 177.300 0.005 0.000 1.179 121 P CA 1.810 64.913 63.100 0.006 0.000 0.910 121 P CB 0.097 31.799 31.700 0.005 0.000 0.785 122 K N -2.995 117.408 120.400 0.005 0.000 3.537 122 K HA 0.649 4.969 4.320 -0.000 0.000 0.147 122 K C -0.468 176.134 176.600 0.004 0.000 0.968 122 K CA -0.100 56.190 56.287 0.004 0.000 0.879 122 K CB -0.351 32.151 32.500 0.003 0.000 0.691 122 K HN 0.281 nan 8.250 nan 0.000 0.416 123 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 0.005 0.000 0.836 123 A CB 0.000 19.003 19.000 0.005 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486