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 3oar_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 1.455 116.009 114.554 0.000 0.000 2.889 2 T HA 0.401 4.751 4.350 -0.000 0.000 0.291 2 T C 2.090 176.790 174.700 0.000 0.000 0.995 2 T CA 0.111 62.212 62.100 0.000 0.000 1.092 2 T CB 1.407 70.275 68.868 0.000 0.000 0.954 2 T HN 1.273 nan 8.240 nan 0.000 0.506 3 V N 2.301 122.215 119.914 0.000 0.000 2.226 3 V HA -0.314 3.806 4.120 -0.000 0.000 0.254 3 V C 2.269 178.363 176.094 0.000 0.000 1.065 3 V CA 1.928 64.228 62.300 0.000 0.000 1.039 3 V CB -0.879 30.944 31.823 0.000 0.000 0.653 3 V HN 0.800 nan 8.190 nan 0.000 0.450 4 N N -0.106 118.594 118.700 0.000 0.000 2.104 4 N HA -0.245 4.495 4.740 -0.000 0.000 0.190 4 N C 2.001 177.511 175.510 0.000 0.000 1.024 4 N CA 2.171 55.221 53.050 0.000 0.000 0.853 4 N CB -0.372 38.115 38.487 0.000 0.000 1.008 4 N HN 0.722 nan 8.380 nan 0.000 0.424 5 Q N 0.760 120.560 119.800 0.000 0.000 2.028 5 Q HA -0.152 4.188 4.340 -0.000 0.000 0.213 5 Q C 2.211 178.211 176.000 0.001 0.000 1.017 5 Q CA 1.922 57.725 55.803 0.000 0.000 0.875 5 Q CB -0.331 28.407 28.738 0.000 0.000 0.962 5 Q HN 0.366 nan 8.270 nan 0.000 0.413 6 L N -0.859 120.364 121.223 0.000 0.000 2.093 6 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 6 L C 1.386 178.256 176.870 0.001 0.000 1.085 6 L CA 0.293 55.133 54.840 0.001 0.000 0.755 6 L CB -0.242 41.817 42.059 0.000 0.000 0.904 6 L HN 0.036 nan 8.230 nan 0.000 0.435 7 V N 0.646 120.560 119.914 0.001 0.000 3.016 7 V HA -0.080 4.040 4.120 -0.000 0.000 0.344 7 V C 1.259 177.354 176.094 0.001 0.000 1.457 7 V CA 0.977 63.277 62.300 0.001 0.000 1.568 7 V CB -1.309 30.514 31.823 0.001 0.000 1.224 7 V HN 0.466 nan 8.190 nan 0.000 0.450 8 R N 0.116 120.617 120.500 0.001 0.000 3.218 8 R HA 0.155 4.495 4.340 -0.000 0.000 0.043 8 R C -0.489 175.812 176.300 0.001 0.000 0.800 8 R CA 0.030 56.130 56.100 0.001 0.000 2.748 8 R CB 0.455 30.756 30.300 0.001 0.000 1.285 8 R HN 0.367 nan 8.270 nan 0.000 0.496 9 K N 2.555 122.956 120.400 0.001 0.000 2.559 9 K HA 0.415 4.735 4.320 -0.000 0.000 0.249 9 K C -2.701 173.900 176.600 0.001 0.000 0.958 9 K CA -1.888 54.400 56.287 0.001 0.000 0.901 9 K CB 2.101 34.601 32.500 0.001 0.000 1.124 9 K HN 0.042 nan 8.250 nan 0.000 0.437 10 P HA 0.236 nan 4.420 nan 0.000 0.278 10 P C -0.633 176.668 177.300 0.001 0.000 1.258 10 P CA -0.743 62.358 63.100 0.001 0.000 0.811 10 P CB 0.678 32.379 31.700 0.001 0.000 1.063 11 R N 0.567 121.068 120.500 0.001 0.000 2.502 11 R HA 0.236 4.576 4.340 -0.000 0.000 0.292 11 R C 0.252 176.552 176.300 0.001 0.000 0.998 11 R CA 0.107 56.207 56.100 0.001 0.000 1.056 11 R CB -0.778 29.522 30.300 0.000 0.000 0.939 11 R HN 0.521 nan 8.270 nan 0.000 0.411 12 A N 4.964 127.785 122.820 0.001 0.000 2.582 12 A HA 0.211 4.531 4.320 -0.000 0.000 0.336 12 A C 0.520 178.105 177.584 0.001 0.000 1.445 12 A CA -0.586 51.452 52.037 0.001 0.000 0.997 12 A CB 0.090 19.090 19.000 0.001 0.000 1.148 12 A HN 0.650 nan 8.150 nan 0.000 0.514 13 R N 2.221 122.722 120.500 0.001 0.000 2.347 13 R HA 0.310 4.650 4.340 -0.000 0.000 0.304 13 R C -0.173 176.128 176.300 0.002 0.000 1.072 13 R CA -0.163 55.937 56.100 0.001 0.000 0.980 13 R CB 0.438 30.738 30.300 0.001 0.000 0.986 13 R HN 0.647 nan 8.270 nan 0.000 0.448 14 K N 3.008 123.409 120.400 0.001 0.000 2.244 14 K HA 0.242 4.562 4.320 -0.000 0.000 0.260 14 K C -0.692 175.910 176.600 0.002 0.000 0.951 14 K CA -0.940 55.348 56.287 0.002 0.000 0.826 14 K CB 1.950 34.451 32.500 0.002 0.000 1.108 14 K HN 0.328 nan 8.250 nan 0.000 0.433 15 V N 2.000 121.916 119.914 0.003 0.000 2.403 15 V HA 0.392 4.511 4.120 -0.000 0.000 0.265 15 V C 0.789 176.885 176.094 0.003 0.000 1.034 15 V CA -0.436 61.866 62.300 0.003 0.000 1.036 15 V CB -0.813 31.013 31.823 0.005 0.000 1.032 15 V HN 0.942 nan 8.190 nan 0.000 0.478 16 A N 5.601 128.421 122.820 0.001 0.000 2.454 16 A HA 0.307 4.627 4.320 -0.000 0.000 0.256 16 A C 0.699 178.284 177.584 0.001 0.000 1.132 16 A CA 0.271 52.308 52.037 0.000 0.000 0.810 16 A CB 0.124 19.122 19.000 -0.003 0.000 1.083 16 A HN 1.119 nan 8.150 nan 0.000 0.516 17 K N 0.044 120.444 120.400 -0.000 0.000 2.207 17 K HA 0.539 4.859 4.320 -0.000 0.000 0.255 17 K C -0.377 176.221 176.600 -0.004 0.000 0.941 17 K CA -0.189 56.098 56.287 0.001 0.000 0.825 17 K CB 1.502 34.003 32.500 0.003 0.000 1.119 17 K HN 0.466 nan 8.250 nan 0.000 0.430 18 S N 1.198 116.896 115.700 -0.003 0.000 2.531 18 S HA 0.011 4.481 4.470 -0.000 0.000 0.279 18 S C 0.473 175.062 174.600 -0.019 0.000 1.305 18 S CA -0.541 57.653 58.200 -0.010 0.000 1.058 18 S CB -0.237 62.959 63.200 -0.006 0.000 0.899 18 S HN 0.806 nan 8.310 nan 0.000 0.493 19 N N 2.261 120.940 118.700 -0.035 0.000 2.362 19 N HA 0.100 4.840 4.740 -0.000 0.000 0.204 19 N C -0.128 175.321 175.510 -0.101 0.000 1.166 19 N CA -0.115 52.898 53.050 -0.062 0.000 0.831 19 N CB 0.293 38.739 38.487 -0.070 0.000 1.008 19 N HN 0.359 nan 8.380 nan 0.000 0.472 20 V N -3.811 116.071 119.914 -0.053 0.000 2.666 20 V HA 0.417 4.537 4.120 -0.000 0.000 0.269 20 V C -2.420 173.704 176.094 0.050 0.000 0.926 20 V CA -1.206 61.092 62.300 -0.003 0.000 1.035 20 V CB 0.954 32.803 31.823 0.044 0.000 1.099 20 V HN -0.036 nan 8.190 nan 0.000 0.519 21 P HA 0.174 nan 4.420 nan 0.000 0.241 21 P C 0.995 178.122 177.300 -0.287 0.000 1.191 21 P CA 1.156 64.215 63.100 -0.069 0.000 0.771 21 P CB 0.670 32.361 31.700 -0.015 0.000 0.929 22 A N -0.455 122.143 122.820 -0.370 0.000 2.415 22 A HA 0.301 4.621 4.320 -0.000 0.000 0.248 22 A C 1.516 178.771 177.584 -0.549 0.000 1.299 22 A CA 0.046 51.523 52.037 -0.933 0.000 0.899 22 A CB -0.873 17.640 19.000 -0.812 0.000 0.997 22 A HN 0.165 nan 8.150 nan 0.000 0.506 23 L N -1.607 119.454 121.223 -0.270 0.000 2.920 23 L HA 0.193 4.533 4.340 -0.000 0.000 0.257 23 L C 0.180 176.994 176.870 -0.093 0.000 1.150 23 L CA -0.054 54.697 54.840 -0.148 0.000 0.959 23 L CB -0.082 41.950 42.059 -0.045 0.000 1.321 23 L HN 0.425 nan 8.230 nan 0.000 0.555 24 E N 0.812 120.950 120.200 -0.103 0.000 2.365 24 E HA -0.328 4.022 4.350 -0.000 0.000 0.237 24 E C 0.753 177.344 176.600 -0.016 0.000 1.238 24 E CA 0.363 56.739 56.400 -0.040 0.000 0.718 24 E CB -1.213 28.482 29.700 -0.008 0.000 1.218 24 E HN 0.576 nan 8.360 nan 0.000 0.387 25 A N -2.389 120.421 122.820 -0.016 0.000 3.232 25 A HA -0.225 4.095 4.320 -0.000 0.000 0.238 25 A C 0.170 177.751 177.584 -0.005 0.000 1.344 25 A CA 0.745 52.779 52.037 -0.005 0.000 0.875 25 A CB -2.140 16.860 19.000 0.001 0.000 1.070 25 A HN 0.512 nan 8.150 nan 0.000 0.653 26 C N 0.184 119.478 119.300 -0.010 0.000 2.379 26 C HA 0.629 5.089 4.460 -0.000 0.000 0.323 26 C C -0.128 174.860 174.990 -0.004 0.000 1.262 26 C CA -0.555 58.457 59.018 -0.009 0.000 1.581 26 C CB 1.401 29.132 27.740 -0.016 0.000 2.221 26 C HN 0.544 nan 8.230 nan 0.000 0.497 27 P HA -0.107 nan 4.420 nan 0.000 0.222 27 P C 0.072 177.379 177.300 0.011 0.000 1.147 27 P CA 1.716 64.820 63.100 0.008 0.000 0.790 27 P CB 0.363 32.066 31.700 0.006 0.000 0.780 28 Q N -2.481 117.319 119.800 -0.000 0.000 2.782 28 Q HA 0.499 4.839 4.340 -0.000 0.000 0.308 28 Q C -1.061 174.922 176.000 -0.029 0.000 0.883 28 Q CA -0.845 54.954 55.803 -0.007 0.000 0.755 28 Q CB 1.167 29.907 28.738 0.004 0.000 1.454 28 Q HN -0.233 nan 8.270 nan 0.000 0.452 29 K N 0.357 120.730 120.400 -0.045 0.000 2.536 29 K HA 0.489 4.809 4.320 -0.000 0.000 0.269 29 K C -1.214 175.359 176.600 -0.044 0.000 0.965 29 K CA -0.706 55.549 56.287 -0.053 0.000 0.860 29 K CB 3.075 35.519 32.500 -0.094 0.000 1.423 29 K HN 0.676 nan 8.250 nan 0.000 0.438 30 R N 0.225 120.706 120.500 -0.031 0.000 2.407 30 R HA 0.612 4.952 4.340 -0.000 0.000 0.303 30 R C -0.436 175.847 176.300 -0.029 0.000 0.981 30 R CA -0.363 55.723 56.100 -0.024 0.000 0.905 30 R CB 1.192 31.486 30.300 -0.010 0.000 1.099 30 R HN 0.715 nan 8.270 nan 0.000 0.459 31 G N 1.471 110.251 108.800 -0.033 0.000 2.495 31 G HA2 0.332 4.292 3.960 -0.000 0.000 0.318 31 G HA3 0.332 4.292 3.960 -0.000 0.000 0.318 31 G C 0.368 175.252 174.900 -0.026 0.000 1.257 31 G CA -0.710 44.369 45.100 -0.035 0.000 0.962 31 G HN 0.469 nan 8.290 nan 0.000 0.483 32 V N 0.681 120.582 119.914 -0.021 0.000 3.141 32 V HA -0.032 4.088 4.120 -0.000 0.000 0.265 32 V C 1.564 177.630 176.094 -0.046 0.000 1.126 32 V CA 0.851 63.143 62.300 -0.013 0.000 1.141 32 V CB -1.125 30.702 31.823 0.006 0.000 0.743 32 V HN 1.286 nan 8.190 nan 0.000 0.492 33 C N 1.224 120.484 119.300 -0.066 0.000 2.299 33 C HA -0.219 4.241 4.460 -0.000 0.000 0.261 33 C C 1.535 176.434 174.990 -0.152 0.000 0.903 33 C CA 0.468 59.430 59.018 -0.094 0.000 2.904 33 C CB -2.034 25.659 27.740 -0.079 0.000 1.688 33 C HN 0.695 nan 8.230 nan 0.000 0.349 34 T N 5.382 119.843 114.554 -0.156 0.000 2.456 34 T HA 0.025 4.375 4.350 -0.000 0.000 0.235 34 T C 1.180 175.742 174.700 -0.230 0.000 1.299 34 T CA 1.252 63.229 62.100 -0.205 0.000 1.429 34 T CB -0.037 68.735 68.868 -0.160 0.000 0.916 34 T HN 0.815 nan 8.240 nan 0.000 0.387 35 R N 0.652 121.010 120.500 -0.237 0.000 2.875 35 R HA 0.615 4.955 4.340 -0.000 0.000 0.251 35 R C -0.690 175.456 176.300 -0.257 0.000 1.123 35 R CA -0.959 54.971 56.100 -0.284 0.000 1.064 35 R CB 0.765 30.804 30.300 -0.434 0.000 1.205 35 R HN 0.384 nan 8.270 nan 0.000 0.503 36 V N -1.220 118.557 119.914 -0.228 0.000 2.380 36 V HA 0.469 4.589 4.120 -0.000 0.000 0.268 36 V C -0.256 175.836 176.094 -0.004 0.000 1.008 36 V CA -0.908 61.323 62.300 -0.115 0.000 0.823 36 V CB 0.049 31.844 31.823 -0.047 0.000 1.053 36 V HN 0.578 nan 8.190 nan 0.000 0.446 37 Y N 2.709 122.998 120.300 -0.018 0.000 2.433 37 Y HA 0.626 5.176 4.550 -0.000 0.000 0.411 37 Y C 1.321 177.216 175.900 -0.008 0.000 1.383 37 Y CA 0.043 58.139 58.100 -0.008 0.000 1.896 37 Y CB 1.541 39.997 38.460 -0.007 0.000 1.750 37 Y HN 0.714 nan 8.280 nan 0.000 0.627 38 T N -1.718 112.945 114.554 0.181 0.000 3.424 38 T HA 0.127 4.477 4.350 -0.000 0.000 0.293 38 T C -0.649 174.063 174.700 0.020 0.000 0.788 38 T CA -0.828 61.314 62.100 0.070 0.000 1.337 38 T CB -0.152 68.749 68.868 0.054 0.000 0.948 38 T HN 0.672 nan 8.240 nan 0.000 0.534 39 T N 1.371 115.941 114.554 0.027 0.000 2.766 39 T HA 0.554 4.904 4.350 -0.000 0.000 0.295 39 T C 0.588 175.298 174.700 0.017 0.000 1.024 39 T CA 0.223 62.325 62.100 0.003 0.000 1.018 39 T CB 0.732 69.615 68.868 0.023 0.000 1.002 39 T HN 0.906 nan 8.240 nan 0.000 0.532 40 T N 0.975 115.533 114.554 0.007 0.000 2.902 40 T HA 0.623 4.973 4.350 -0.000 0.000 0.283 40 T C -2.628 172.089 174.700 0.028 0.000 1.009 40 T CA -1.770 60.340 62.100 0.018 0.000 1.051 40 T CB 1.027 69.897 68.868 0.004 0.000 0.999 40 T HN 0.629 nan 8.240 nan 0.000 0.474 41 P HA 0.174 nan 4.420 nan 0.000 0.270 41 P C 0.007 177.320 177.300 0.022 0.000 1.223 41 P CA -0.533 62.590 63.100 0.038 0.000 0.785 41 P CB 0.842 32.567 31.700 0.042 0.000 0.923 42 K N 1.310 121.721 120.400 0.019 0.000 2.525 42 K HA 0.057 4.377 4.320 -0.000 0.000 0.262 42 K C 0.431 177.036 176.600 0.008 0.000 1.049 42 K CA -0.297 55.996 56.287 0.010 0.000 0.961 42 K CB 0.142 32.646 32.500 0.007 0.000 1.258 42 K HN 0.283 nan 8.250 nan 0.000 0.501 43 K N -1.403 119.000 120.400 0.005 0.000 1.970 43 K HA -0.177 4.143 4.320 -0.000 0.000 0.407 43 K C -1.923 174.680 176.600 0.005 0.000 1.724 43 K CA 1.124 57.413 56.287 0.003 0.000 0.807 43 K CB -2.218 30.283 32.500 0.002 0.000 1.153 43 K HN 0.674 nan 8.250 nan 0.000 0.789 44 P HA -0.008 nan 4.420 nan 0.000 0.245 44 P C -0.351 176.953 177.300 0.007 0.000 1.212 44 P CA 0.513 63.615 63.100 0.005 0.000 0.774 44 P CB 0.071 31.773 31.700 0.003 0.000 0.999 45 N N 0.697 119.403 118.700 0.010 0.000 2.422 45 N HA 0.135 4.875 4.740 -0.000 0.000 0.264 45 N C -0.256 175.264 175.510 0.017 0.000 1.063 45 N CA 0.213 53.272 53.050 0.014 0.000 0.959 45 N CB 1.044 39.542 38.487 0.018 0.000 1.087 45 N HN -0.044 nan 8.380 nan 0.000 0.483 46 S N 1.209 116.919 115.700 0.016 0.000 2.475 46 S HA 0.853 5.323 4.470 -0.000 0.000 0.298 46 S C -0.516 174.096 174.600 0.021 0.000 1.119 46 S CA -0.269 57.940 58.200 0.016 0.000 1.085 46 S CB 0.610 63.817 63.200 0.011 0.000 1.028 46 S HN 0.759 nan 8.310 nan 0.000 0.489 47 A N 3.191 126.025 122.820 0.024 0.000 2.351 47 A HA 0.483 4.803 4.320 -0.000 0.000 0.296 47 A C -2.211 175.391 177.584 0.030 0.000 1.028 47 A CA -0.851 51.203 52.037 0.029 0.000 0.575 47 A CB 0.104 19.130 19.000 0.042 0.000 1.461 47 A HN 1.188 nan 8.150 nan 0.000 0.589 48 L N -1.428 119.815 121.223 0.033 0.000 2.372 48 L HA 0.874 5.214 4.340 -0.000 0.000 0.274 48 L C -0.374 176.521 176.870 0.042 0.000 0.988 48 L CA -0.821 54.037 54.840 0.030 0.000 0.833 48 L CB 1.562 43.630 42.059 0.016 0.000 1.236 48 L HN 0.587 nan 8.230 nan 0.000 0.410 49 R N 1.773 122.306 120.500 0.055 0.000 2.297 49 R HA 0.413 4.753 4.340 -0.000 0.000 0.308 49 R C -0.620 175.649 176.300 -0.052 0.000 1.029 49 R CA -0.623 55.512 56.100 0.057 0.000 0.929 49 R CB 0.985 31.400 30.300 0.192 0.000 1.046 49 R HN 0.340 nan 8.270 nan 0.000 0.461 50 K N 1.998 122.290 120.400 -0.180 0.000 2.315 50 K HA 0.242 4.562 4.320 -0.000 0.000 0.291 50 K C -0.651 175.736 176.600 -0.354 0.000 1.074 50 K CA -0.001 56.177 56.287 -0.181 0.000 0.936 50 K CB 0.569 33.023 32.500 -0.075 0.000 1.049 50 K HN 0.242 nan 8.250 nan 0.000 0.471 51 V N 1.885 121.701 119.914 -0.163 0.000 3.103 51 V HA 0.564 4.684 4.120 -0.000 0.000 0.318 51 V C -0.606 175.438 176.094 -0.084 0.000 1.114 51 V CA -1.004 61.222 62.300 -0.123 0.000 1.020 51 V CB 2.003 33.828 31.823 0.002 0.000 1.085 51 V HN 0.922 nan 8.190 nan 0.000 0.446 52 C N 1.503 120.760 119.300 -0.072 0.000 2.607 52 C HA 0.784 5.244 4.460 -0.000 0.000 0.350 52 C C -0.497 174.452 174.990 -0.068 0.000 1.101 52 C CA -1.115 57.847 59.018 -0.093 0.000 1.282 52 C CB 0.866 28.522 27.740 -0.140 0.000 1.825 52 C HN 0.919 nan 8.230 nan 0.000 0.460 53 R N 2.454 122.894 120.500 -0.100 0.000 2.585 53 R HA 0.571 4.911 4.340 -0.000 0.000 0.275 53 R C -0.568 175.679 176.300 -0.088 0.000 1.018 53 R CA 0.388 56.436 56.100 -0.086 0.000 1.072 53 R CB 0.159 30.373 30.300 -0.144 0.000 0.953 53 R HN 0.837 nan 8.270 nan 0.000 0.419 54 V N 5.294 125.174 119.914 -0.058 0.000 2.760 54 V HA 0.474 4.594 4.120 -0.000 0.000 0.309 54 V C -0.258 175.808 176.094 -0.046 0.000 1.077 54 V CA -0.918 61.344 62.300 -0.063 0.000 0.910 54 V CB 1.907 33.692 31.823 -0.064 0.000 1.008 54 V HN 0.716 nan 8.190 nan 0.000 0.424 55 R N 3.702 124.175 120.500 -0.045 0.000 2.255 55 R HA 0.675 5.015 4.340 -0.000 0.000 0.326 55 R C -1.145 175.148 176.300 -0.011 0.000 0.986 55 R CA -0.498 55.590 56.100 -0.020 0.000 0.847 55 R CB 0.987 31.271 30.300 -0.027 0.000 1.111 55 R HN 0.688 nan 8.270 nan 0.000 0.452 56 L N 2.466 123.699 121.223 0.017 0.000 2.375 56 L HA 0.341 4.681 4.340 -0.000 0.000 0.268 56 L C 1.483 178.378 176.870 0.043 0.000 1.058 56 L CA -0.665 54.184 54.840 0.015 0.000 0.803 56 L CB 1.668 43.728 42.059 0.003 0.000 1.212 56 L HN 0.690 nan 8.230 nan 0.000 0.451 57 T N -2.294 112.277 114.554 0.028 0.000 3.163 57 T HA -0.055 4.295 4.350 -0.000 0.000 0.260 57 T C 1.018 175.751 174.700 0.055 0.000 1.156 57 T CA 0.508 62.626 62.100 0.030 0.000 1.072 57 T CB -0.640 68.237 68.868 0.016 0.000 0.937 57 T HN 0.666 nan 8.240 nan 0.000 0.528 58 N N 0.619 119.386 118.700 0.111 0.000 2.254 58 N HA 0.319 5.059 4.740 -0.000 0.000 0.190 58 N C 1.412 177.006 175.510 0.140 0.000 1.107 58 N CA 0.551 53.705 53.050 0.173 0.000 0.869 58 N CB 0.200 38.866 38.487 0.299 0.000 0.983 58 N HN 0.467 nan 8.380 nan 0.000 0.487 59 G N -0.038 108.823 108.800 0.102 0.000 2.659 59 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.202 59 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.202 59 G C -0.262 174.632 174.900 -0.011 0.000 1.186 59 G CA -0.345 44.734 45.100 -0.035 0.000 0.783 59 G HN 0.169 nan 8.290 nan 0.000 0.521 60 F N 3.206 123.137 119.950 -0.031 0.000 2.635 60 F HA 0.354 4.881 4.527 -0.000 0.000 0.379 60 F C 1.325 177.098 175.800 -0.044 0.000 1.094 60 F CA 0.907 58.888 58.000 -0.031 0.000 1.300 60 F CB 0.318 39.298 39.000 -0.033 0.000 1.035 60 F HN 0.437 nan 8.300 nan 0.000 0.581 61 E N 1.906 122.185 120.200 0.131 0.000 2.561 61 E HA 0.463 4.813 4.350 -0.000 0.000 0.225 61 E C -0.634 176.008 176.600 0.069 0.000 1.035 61 E CA -0.738 55.698 56.400 0.060 0.000 0.904 61 E CB 0.743 30.454 29.700 0.018 0.000 1.291 61 E HN 0.469 nan 8.360 nan 0.000 0.444 62 V N 0.698 120.649 119.914 0.063 0.000 3.036 62 V HA 0.550 4.670 4.120 -0.000 0.000 0.308 62 V C 0.307 176.439 176.094 0.062 0.000 1.070 62 V CA -0.123 62.228 62.300 0.086 0.000 1.056 62 V CB 1.588 33.459 31.823 0.080 0.000 1.084 62 V HN 0.599 nan 8.190 nan 0.000 0.471 63 T N 1.560 116.178 114.554 0.108 0.000 2.907 63 T HA 0.651 5.001 4.350 -0.000 0.000 0.284 63 T C -0.096 174.685 174.700 0.134 0.000 1.004 63 T CA 0.009 62.162 62.100 0.087 0.000 1.063 63 T CB 1.313 70.234 68.868 0.089 0.000 0.992 63 T HN 1.450 nan 8.240 nan 0.000 0.483 64 S N 1.655 117.408 115.700 0.088 0.000 2.548 64 S HA 0.482 4.952 4.470 -0.000 0.000 0.286 64 S C -1.339 173.322 174.600 0.101 0.000 1.098 64 S CA -0.901 57.370 58.200 0.119 0.000 0.930 64 S CB 1.081 64.332 63.200 0.086 0.000 1.070 64 S HN 0.762 nan 8.310 nan 0.000 0.480 65 Y N 4.092 124.394 120.300 0.004 0.000 2.346 65 Y HA 0.509 5.059 4.550 -0.000 0.000 0.330 65 Y C 0.061 176.021 175.900 0.100 0.000 1.178 65 Y CA -0.113 58.014 58.100 0.045 0.000 1.331 65 Y CB 0.575 39.064 38.460 0.048 0.000 1.253 65 Y HN 0.580 nan 8.280 nan 0.000 0.529 66 I N 6.536 126.902 120.570 -0.339 0.000 2.377 66 I HA 0.270 4.440 4.170 -0.000 0.000 0.282 66 I C 0.786 176.878 176.117 -0.042 0.000 1.091 66 I CA -0.594 60.612 61.300 -0.156 0.000 1.207 66 I CB 0.067 37.886 38.000 -0.302 0.000 1.429 66 I HN 0.781 nan 8.210 nan 0.000 0.491 67 G N 3.805 112.828 108.800 0.372 0.000 2.432 67 G HA2 0.484 4.444 3.960 -0.000 0.000 0.239 67 G HA3 0.484 4.444 3.960 -0.000 0.000 0.239 67 G C 0.331 175.318 174.900 0.145 0.000 1.291 67 G CA 0.557 45.927 45.100 0.450 0.000 0.863 67 G HN 0.975 nan 8.290 nan 0.000 0.560 68 G N 0.569 109.354 108.800 -0.025 0.000 2.392 68 G HA2 0.004 3.964 3.960 -0.000 0.000 0.677 68 G HA3 0.004 3.964 3.960 -0.000 0.000 0.677 68 G C -0.498 174.309 174.900 -0.155 0.000 1.334 68 G CA -0.478 44.434 45.100 -0.312 0.000 0.961 68 G HN 0.739 nan 8.290 nan 0.000 0.616 69 E N 0.561 120.649 120.200 -0.187 0.000 2.206 69 E HA 0.495 4.845 4.350 -0.000 0.000 0.244 69 E C 0.522 177.085 176.600 -0.061 0.000 1.055 69 E CA 0.496 56.837 56.400 -0.098 0.000 0.970 69 E CB -0.059 29.580 29.700 -0.102 0.000 1.256 69 E HN 2.148 nan 8.360 nan 0.000 0.456 70 G N 2.771 111.550 108.800 -0.035 0.000 3.338 70 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.686 70 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.686 70 G C -0.724 174.168 174.900 -0.014 0.000 1.053 70 G CA -0.302 44.767 45.100 -0.052 0.000 0.852 70 G HN 0.667 nan 8.290 nan 0.000 0.545 71 H N -0.588 118.460 119.070 -0.037 0.000 2.896 71 H HA 0.793 5.349 4.556 -0.000 0.000 0.318 71 H C 0.973 176.290 175.328 -0.017 0.000 1.409 71 H CA -0.416 55.616 56.048 -0.027 0.000 1.328 71 H CB 1.068 30.811 29.762 -0.032 0.000 1.940 71 H HN 0.486 nan 8.280 nan 0.000 0.665 72 N N -0.523 118.328 118.700 0.251 0.000 2.181 72 N HA 0.126 4.866 4.740 -0.000 0.000 0.207 72 N C -0.544 175.110 175.510 0.240 0.000 1.182 72 N CA -0.389 52.745 53.050 0.140 0.000 0.893 72 N CB 0.656 39.194 38.487 0.085 0.000 1.032 72 N HN 0.275 nan 8.380 nan 0.000 0.513 73 L N 2.009 123.540 121.223 0.514 0.000 2.562 73 L HA 0.014 4.354 4.340 -0.000 0.000 0.271 73 L C 0.626 177.589 176.870 0.156 0.000 1.167 73 L CA -0.053 54.894 54.840 0.178 0.000 0.917 73 L CB 0.684 42.651 42.059 -0.154 0.000 1.187 73 L HN 0.390 nan 8.230 nan 0.000 0.482 74 Q N 2.727 122.573 119.800 0.076 0.000 3.072 74 Q HA 0.214 4.554 4.340 -0.000 0.000 0.231 74 Q C 0.711 176.720 176.000 0.015 0.000 1.167 74 Q CA -0.061 55.776 55.803 0.056 0.000 0.318 74 Q CB 0.216 28.985 28.738 0.051 0.000 5.789 74 Q HN 0.516 nan 8.270 nan 0.000 0.322 75 E N 0.116 120.327 120.200 0.018 0.000 2.587 75 E HA 0.098 4.448 4.350 -0.000 0.000 0.260 75 E C 1.645 178.207 176.600 -0.063 0.000 0.928 75 E CA 0.175 56.556 56.400 -0.032 0.000 1.084 75 E CB -0.696 29.016 29.700 0.021 0.000 2.100 75 E HN 0.404 nan 8.360 nan 0.000 0.551 76 H N 2.065 121.123 119.070 -0.019 0.000 2.566 76 H HA 0.040 4.596 4.556 -0.000 0.000 0.277 76 H C 0.002 175.320 175.328 -0.016 0.000 1.046 76 H CA 0.408 56.445 56.048 -0.019 0.000 1.172 76 H CB -0.325 29.428 29.762 -0.015 0.000 1.319 76 H HN 0.042 nan 8.280 nan 0.000 0.621 77 S N 1.410 117.145 115.700 0.059 0.000 2.555 77 S HA 0.141 4.611 4.470 -0.000 0.000 0.293 77 S C 0.784 175.390 174.600 0.009 0.000 1.248 77 S CA -0.610 57.609 58.200 0.032 0.000 1.096 77 S CB 0.442 63.653 63.200 0.019 0.000 0.881 77 S HN 0.230 nan 8.310 nan 0.000 0.498 78 V N 3.353 123.277 119.914 0.017 0.000 2.583 78 V HA 0.700 4.820 4.120 -0.000 0.000 0.287 78 V C 0.104 176.196 176.094 -0.002 0.000 1.051 78 V CA -0.811 61.492 62.300 0.004 0.000 1.010 78 V CB -0.129 31.701 31.823 0.012 0.000 0.988 78 V HN 0.939 nan 8.190 nan 0.000 0.478 79 I N 1.906 122.469 120.570 -0.012 0.000 3.343 79 I HA 0.684 4.854 4.170 -0.000 0.000 0.315 79 I C -1.437 174.674 176.117 -0.010 0.000 1.153 79 I CA -1.375 59.919 61.300 -0.009 0.000 0.952 79 I CB 2.269 40.258 38.000 -0.018 0.000 1.287 79 I HN 0.602 nan 8.210 nan 0.000 0.472 80 L N 2.884 124.107 121.223 0.000 0.000 2.280 80 L HA 0.555 4.895 4.340 -0.000 0.000 0.287 80 L C -0.603 176.273 176.870 0.011 0.000 1.023 80 L CA -0.369 54.472 54.840 0.002 0.000 0.819 80 L CB 1.100 43.166 42.059 0.012 0.000 1.212 80 L HN 0.549 nan 8.230 nan 0.000 0.420 81 I N 4.704 125.267 120.570 -0.012 0.000 2.385 81 I HA 0.353 4.523 4.170 -0.000 0.000 0.294 81 I C 0.738 176.869 176.117 0.023 0.000 0.988 81 I CA -0.293 61.004 61.300 -0.005 0.000 1.265 81 I CB 1.550 39.489 38.000 -0.101 0.000 1.388 81 I HN 0.832 nan 8.210 nan 0.000 0.480 82 R N 5.039 125.604 120.500 0.107 0.000 2.040 82 R HA 0.382 4.722 4.340 -0.000 0.000 0.209 82 R C 0.346 176.762 176.300 0.192 0.000 1.281 82 R CA 0.814 56.992 56.100 0.131 0.000 1.064 82 R CB 0.204 30.596 30.300 0.154 0.000 0.950 82 R HN 0.803 nan 8.270 nan 0.000 0.462 83 G N -0.231 108.744 108.800 0.292 0.000 2.604 83 G HA2 0.132 4.092 3.960 -0.000 0.000 0.225 83 G HA3 0.132 4.092 3.960 -0.000 0.000 0.225 83 G C -0.601 174.381 174.900 0.137 0.000 1.059 83 G CA -0.513 44.775 45.100 0.314 0.000 1.203 83 G HN 0.630 nan 8.290 nan 0.000 0.630 84 G N 0.272 109.141 108.800 0.115 0.000 2.666 84 G HA2 0.682 4.642 3.960 -0.000 0.000 0.303 84 G HA3 0.682 4.642 3.960 -0.000 0.000 0.303 84 G C 0.124 174.903 174.900 -0.201 0.000 1.412 84 G CA -0.565 44.590 45.100 0.092 0.000 0.979 84 G HN 0.588 nan 8.290 nan 0.000 0.507 85 R N 0.730 121.125 120.500 -0.176 0.000 3.016 85 R HA 0.320 4.660 4.340 -0.000 0.000 0.285 85 R C -0.639 175.547 176.300 -0.191 0.000 1.041 85 R CA 0.191 56.161 56.100 -0.216 0.000 1.196 85 R CB 0.375 30.587 30.300 -0.147 0.000 1.160 85 R HN 0.265 nan 8.270 nan 0.000 0.530 86 V N 2.085 121.902 119.914 -0.162 0.000 2.524 86 V HA 0.160 4.280 4.120 -0.000 0.000 0.297 86 V C 0.102 176.151 176.094 -0.075 0.000 1.035 86 V CA -0.701 61.523 62.300 -0.126 0.000 0.867 86 V CB 1.513 33.242 31.823 -0.157 0.000 1.004 86 V HN 0.796 nan 8.190 nan 0.000 0.426 87 K N 2.155 122.520 120.400 -0.057 0.000 3.225 87 K HA 0.093 4.413 4.320 -0.000 0.000 0.282 87 K C -0.109 176.476 176.600 -0.025 0.000 1.060 87 K CA 0.465 56.729 56.287 -0.038 0.000 1.186 87 K CB 0.059 32.540 32.500 -0.031 0.000 1.214 87 K HN 0.776 nan 8.250 nan 0.000 0.428 88 D N -0.807 119.581 120.400 -0.020 0.000 2.153 88 D HA 0.110 4.750 4.640 -0.000 0.000 0.388 88 D C -1.087 175.224 176.300 0.019 0.000 1.014 88 D CA -0.123 53.879 54.000 0.002 0.000 0.906 88 D CB 0.642 41.447 40.800 0.010 0.000 1.552 88 D HN 0.062 nan 8.370 nan 0.000 0.522 89 L N 3.120 124.353 121.223 0.017 0.000 2.319 89 L HA 0.457 4.797 4.340 -0.000 0.000 0.281 89 L C -2.306 174.572 176.870 0.013 0.000 1.005 89 L CA -1.847 53.016 54.840 0.039 0.000 0.828 89 L CB 1.226 43.340 42.059 0.091 0.000 1.227 89 L HN -0.152 nan 8.230 nan 0.000 0.415 90 P HA 0.075 nan 4.420 nan 0.000 0.262 90 P C 0.955 178.262 177.300 0.011 0.000 1.199 90 P CA 0.743 63.848 63.100 0.008 0.000 0.763 90 P CB 0.801 32.510 31.700 0.014 0.000 0.790 91 G N 2.635 111.432 108.800 -0.005 0.000 2.302 91 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.263 91 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.263 91 G C 0.194 175.085 174.900 -0.016 0.000 0.995 91 G CA 0.171 45.269 45.100 -0.003 0.000 0.622 91 G HN 0.535 nan 8.290 nan 0.000 0.538 92 V N 1.846 121.751 119.914 -0.014 0.000 2.400 92 V HA 0.231 4.351 4.120 -0.000 0.000 0.263 92 V C 1.477 177.475 176.094 -0.159 0.000 1.026 92 V CA 1.029 63.314 62.300 -0.025 0.000 1.077 92 V CB 0.456 32.294 31.823 0.024 0.000 1.054 92 V HN 0.481 nan 8.190 nan 0.000 0.477 93 R N 3.148 123.467 120.500 -0.302 0.000 2.509 93 R HA 0.331 4.671 4.340 -0.000 0.000 0.300 93 R C -0.767 174.954 176.300 -0.965 0.000 0.985 93 R CA 0.015 55.718 56.100 -0.663 0.000 1.092 93 R CB 0.477 30.256 30.300 -0.869 0.000 1.237 93 R HN 0.635 nan 8.270 nan 0.000 0.546 94 Y N -1.332 118.860 120.300 -0.181 0.000 2.677 94 Y HA 0.434 4.984 4.550 -0.000 0.000 0.334 94 Y C -0.180 175.534 175.900 -0.310 0.000 1.154 94 Y CA -1.177 56.822 58.100 -0.168 0.000 1.070 94 Y CB 1.355 39.775 38.460 -0.067 0.000 1.294 94 Y HN -0.103 nan 8.280 nan 0.000 0.475 95 H N -1.404 117.815 119.070 0.249 0.000 2.928 95 H HA 0.595 5.151 4.556 -0.000 0.000 0.371 95 H C -1.195 174.222 175.328 0.148 0.000 1.186 95 H CA -1.169 55.001 56.048 0.203 0.000 1.134 95 H CB 1.971 31.828 29.762 0.157 0.000 1.824 95 H HN 0.557 nan 8.280 nan 0.000 0.554 96 T N 0.515 115.233 114.554 0.273 0.000 2.767 96 T HA 0.260 4.610 4.350 -0.000 0.000 0.288 96 T C 0.315 175.100 174.700 0.141 0.000 0.963 96 T CA -1.027 61.159 62.100 0.144 0.000 1.019 96 T CB 0.817 69.727 68.868 0.070 0.000 0.923 96 T HN 0.492 nan 8.240 nan 0.000 0.468 97 V N 2.235 122.208 119.914 0.098 0.000 2.324 97 V HA 0.259 4.379 4.120 -0.000 0.000 0.244 97 V C 0.666 176.808 176.094 0.079 0.000 1.144 97 V CA -0.906 61.443 62.300 0.082 0.000 1.158 97 V CB -0.897 30.957 31.823 0.052 0.000 1.254 97 V HN 0.667 nan 8.190 nan 0.000 0.492 98 R N 3.975 124.542 120.500 0.113 0.000 2.504 98 R HA 0.297 4.637 4.340 -0.000 0.000 0.291 98 R C 1.335 177.690 176.300 0.091 0.000 0.974 98 R CA 1.160 57.329 56.100 0.115 0.000 1.077 98 R CB 0.341 30.751 30.300 0.182 0.000 0.926 98 R HN 1.233 nan 8.270 nan 0.000 0.407 99 G N 1.352 110.193 108.800 0.069 0.000 2.981 99 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.198 99 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.198 99 G C -0.144 174.778 174.900 0.037 0.000 1.806 99 G CA -0.140 44.990 45.100 0.052 0.000 1.374 99 G HN 0.844 nan 8.290 nan 0.000 0.555 100 A N 1.584 124.424 122.820 0.033 0.000 2.407 100 A HA 0.759 5.079 4.320 -0.000 0.000 0.248 100 A C 1.299 178.897 177.584 0.022 0.000 1.082 100 A CA 0.735 52.786 52.037 0.024 0.000 0.785 100 A CB 0.249 19.261 19.000 0.020 0.000 1.020 100 A HN 1.834 nan 8.150 nan 0.000 0.489 101 L N 0.234 121.467 121.223 0.018 0.000 7.540 101 L HA -0.280 4.060 4.340 -0.000 0.000 0.063 101 L C 1.070 177.951 176.870 0.019 0.000 1.331 101 L CA 1.535 56.385 54.840 0.016 0.000 1.527 101 L CB -1.499 40.567 42.059 0.012 0.000 2.835 101 L HN 0.961 nan 8.230 nan 0.000 1.154 102 D N -0.475 119.936 120.400 0.017 0.000 2.311 102 D HA -0.082 4.558 4.640 -0.000 0.000 0.212 102 D C 1.009 177.324 176.300 0.026 0.000 0.972 102 D CA 1.064 55.076 54.000 0.021 0.000 0.887 102 D CB -0.196 40.616 40.800 0.019 0.000 0.915 102 D HN 0.410 nan 8.370 nan 0.000 0.497 103 C N 2.235 121.550 119.300 0.024 0.000 2.520 103 C HA 0.313 4.773 4.460 -0.000 0.000 0.369 103 C C 0.936 175.952 174.990 0.044 0.000 1.244 103 C CA -0.894 58.143 59.018 0.032 0.000 1.677 103 C CB -1.818 25.938 27.740 0.026 0.000 2.324 103 C HN 0.317 nan 8.230 nan 0.000 0.557 104 S N 5.355 121.086 115.700 0.052 0.000 2.560 104 S HA 0.408 4.878 4.470 -0.000 0.000 0.284 104 S C 0.612 175.248 174.600 0.061 0.000 1.327 104 S CA 0.202 58.433 58.200 0.051 0.000 1.055 104 S CB 0.834 64.063 63.200 0.049 0.000 0.868 104 S HN 1.245 nan 8.310 nan 0.000 0.506 105 G N 1.815 110.651 108.800 0.059 0.000 2.491 105 G HA2 0.400 4.360 3.960 -0.000 0.000 0.242 105 G HA3 0.400 4.360 3.960 -0.000 0.000 0.242 105 G C -0.160 174.780 174.900 0.067 0.000 1.266 105 G CA -0.778 44.368 45.100 0.076 0.000 0.844 105 G HN 0.989 nan 8.290 nan 0.000 0.571 106 V N 2.122 122.081 119.914 0.076 0.000 2.557 106 V HA 0.034 4.154 4.120 -0.000 0.000 0.301 106 V C 0.459 176.571 176.094 0.030 0.000 1.026 106 V CA -0.128 62.190 62.300 0.030 0.000 1.137 106 V CB -0.009 31.798 31.823 -0.027 0.000 0.917 106 V HN 0.856 nan 8.190 nan 0.000 0.484 107 K N 3.914 124.322 120.400 0.014 0.000 2.237 107 K HA 0.365 4.685 4.320 -0.000 0.000 0.270 107 K C 0.203 176.809 176.600 0.010 0.000 1.015 107 K CA -0.426 55.869 56.287 0.014 0.000 0.949 107 K CB 0.131 32.635 32.500 0.007 0.000 0.976 107 K HN 0.589 nan 8.250 nan 0.000 0.472 108 D N -0.387 120.022 120.400 0.015 0.000 3.079 108 D HA -0.155 4.485 4.640 -0.000 0.000 0.214 108 D C -0.678 175.634 176.300 0.021 0.000 1.145 108 D CA 0.767 54.775 54.000 0.014 0.000 0.958 108 D CB -0.410 40.393 40.800 0.005 0.000 1.117 108 D HN 0.497 nan 8.370 nan 0.000 0.416 109 R N 0.703 121.224 120.500 0.034 0.000 2.401 109 R HA 0.164 4.504 4.340 -0.000 0.000 0.299 109 R C 1.378 177.711 176.300 0.055 0.000 1.064 109 R CA 0.215 56.349 56.100 0.057 0.000 1.000 109 R CB 1.081 31.446 30.300 0.107 0.000 0.973 109 R HN 0.006 nan 8.270 nan 0.000 0.438 110 K N 1.096 121.525 120.400 0.050 0.000 2.306 110 K HA 0.096 4.416 4.320 -0.000 0.000 0.200 110 K C 0.570 177.196 176.600 0.042 0.000 1.083 110 K CA 0.752 57.062 56.287 0.039 0.000 0.959 110 K CB 0.308 32.825 32.500 0.028 0.000 0.994 110 K HN 0.465 nan 8.250 nan 0.000 0.492 111 Q N -0.380 119.452 119.800 0.054 0.000 2.266 111 Q HA 0.520 4.860 4.340 -0.000 0.000 0.261 111 Q C -0.890 175.150 176.000 0.066 0.000 0.985 111 Q CA -0.142 55.690 55.803 0.048 0.000 0.873 111 Q CB 1.416 30.179 28.738 0.042 0.000 1.306 111 Q HN 0.289 nan 8.270 nan 0.000 0.447 112 A N 2.770 125.608 122.820 0.029 0.000 2.667 112 A HA -0.236 4.084 4.320 -0.000 0.000 0.298 112 A C 0.529 178.092 177.584 -0.035 0.000 1.483 112 A CA 1.287 53.318 52.037 -0.010 0.000 0.738 112 A CB -1.414 17.587 19.000 0.003 0.000 1.067 112 A HN 0.997 nan 8.150 nan 0.000 0.451 113 R N 0.012 120.506 120.500 -0.009 0.000 2.119 113 R HA -0.017 4.323 4.340 -0.000 0.000 0.222 113 R C 2.294 178.566 176.300 -0.046 0.000 1.088 113 R CA 1.191 57.298 56.100 0.012 0.000 0.984 113 R CB -0.194 30.126 30.300 0.034 0.000 0.884 113 R HN 0.620 nan 8.270 nan 0.000 0.447 114 S N 1.357 117.013 115.700 -0.074 0.000 2.392 114 S HA -0.154 4.316 4.470 -0.000 0.000 0.232 114 S C 0.553 175.067 174.600 -0.142 0.000 1.041 114 S CA 1.390 59.541 58.200 -0.082 0.000 1.026 114 S CB -0.136 63.016 63.200 -0.079 0.000 0.845 114 S HN 0.307 nan 8.310 nan 0.000 0.465 115 K N 0.814 121.042 120.400 -0.287 0.000 2.322 115 K HA 0.228 4.548 4.320 -0.000 0.000 0.283 115 K C -0.541 175.698 176.600 -0.602 0.000 1.042 115 K CA -0.239 55.717 56.287 -0.551 0.000 0.958 115 K CB 0.207 32.197 32.500 -0.850 0.000 0.984 115 K HN 0.207 nan 8.250 nan 0.000 0.473 116 Y N -0.575 119.727 120.300 0.004 0.000 4.838 116 Y HA -0.195 4.355 4.550 -0.000 0.000 0.247 116 Y C 0.787 176.697 175.900 0.017 0.000 1.009 116 Y CA 0.471 58.581 58.100 0.017 0.000 2.046 116 Y CB -2.641 35.831 38.460 0.020 0.000 1.549 116 Y HN 1.021 nan 8.280 nan 0.000 0.651 117 G N 0.459 109.313 108.800 0.090 0.000 2.144 117 G HA2 0.000 3.960 3.960 -0.000 0.000 0.251 117 G HA3 0.000 3.960 3.960 -0.000 0.000 0.251 117 G C -0.327 174.616 174.900 0.072 0.000 0.780 117 G CA 0.393 45.529 45.100 0.061 0.000 1.183 117 G HN 0.806 nan 8.290 nan 0.000 0.345 118 V N 2.910 122.864 119.914 0.066 0.000 2.376 118 V HA 0.301 4.421 4.120 -0.000 0.000 0.287 118 V C 0.642 176.759 176.094 0.038 0.000 1.015 118 V CA -1.055 61.282 62.300 0.062 0.000 0.834 118 V CB 1.547 33.421 31.823 0.085 0.000 1.001 118 V HN 0.605 nan 8.190 nan 0.000 0.428 119 K N 3.285 123.704 120.400 0.030 0.000 2.319 119 K HA 0.245 4.565 4.320 -0.000 0.000 0.265 119 K C 0.679 177.291 176.600 0.020 0.000 1.000 119 K CA -0.461 55.838 56.287 0.021 0.000 0.943 119 K CB 0.726 33.237 32.500 0.018 0.000 0.950 119 K HN 0.628 nan 8.250 nan 0.000 0.485 120 R N 3.609 124.118 120.500 0.015 0.000 2.585 120 R HA 0.025 4.365 4.340 -0.000 0.000 0.275 120 R C -2.001 174.307 176.300 0.013 0.000 1.018 120 R CA -0.797 55.310 56.100 0.013 0.000 1.072 120 R CB 0.008 30.313 30.300 0.009 0.000 0.953 120 R HN 0.494 nan 8.270 nan 0.000 0.419 121 P HA 0.192 nan 4.420 nan 0.000 0.307 121 P C -1.241 176.064 177.300 0.010 0.000 1.306 121 P CA -0.347 62.761 63.100 0.013 0.000 0.742 121 P CB 0.427 32.135 31.700 0.014 0.000 1.349 122 K N -1.123 119.283 120.400 0.009 0.000 2.378 122 K HA 0.674 4.994 4.320 -0.000 0.000 0.252 122 K C -0.386 176.218 176.600 0.007 0.000 0.931 122 K CA -0.807 55.484 56.287 0.007 0.000 0.794 122 K CB 1.869 34.373 32.500 0.006 0.000 1.181 122 K HN 0.718 nan 8.250 nan 0.000 0.425 123 A N 0.000 122.823 122.820 0.006 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