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 2xg1_1_L DATA FIRST_RESID 2 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEAA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.299 177.300 -0.001 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 3 T N -1.187 113.366 114.554 -0.001 0.000 2.770 3 T HA -0.192 4.158 4.350 -0.000 0.000 0.287 3 T C 1.402 176.102 174.700 -0.001 0.000 1.025 3 T CA 0.504 62.604 62.100 -0.001 0.000 1.143 3 T CB 0.676 69.544 68.868 -0.001 0.000 1.077 3 T HN 0.181 nan 8.240 nan 0.000 0.476 4 I N 2.648 123.218 120.570 -0.001 0.000 2.145 4 I HA -0.234 3.936 4.170 -0.000 0.000 0.244 4 I C 2.406 178.523 176.117 -0.001 0.000 1.075 4 I CA 2.396 63.696 61.300 -0.001 0.000 1.332 4 I CB -0.825 37.175 38.000 -0.001 0.000 1.033 4 I HN 0.912 nan 8.210 nan 0.000 0.410 5 N N -0.461 118.239 118.700 -0.001 0.000 2.084 5 N HA -0.254 4.486 4.740 -0.000 0.000 0.190 5 N C 1.926 177.436 175.510 -0.001 0.000 1.030 5 N CA 1.481 54.530 53.050 -0.001 0.000 0.849 5 N CB -0.095 38.392 38.487 -0.000 0.000 1.012 5 N HN 0.569 nan 8.380 nan 0.000 0.423 6 Q N 0.210 120.010 119.800 -0.001 0.000 2.112 6 Q HA -0.141 4.199 4.340 -0.000 0.000 0.206 6 Q C 2.159 178.159 176.000 -0.001 0.000 0.987 6 Q CA 0.970 56.773 55.803 -0.001 0.000 0.858 6 Q CB 0.013 28.750 28.738 -0.001 0.000 0.905 6 Q HN 0.450 nan 8.270 nan 0.000 0.420 7 L N 0.054 121.277 121.223 -0.001 0.000 2.141 7 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 7 L C 2.342 179.211 176.870 -0.001 0.000 1.094 7 L CA 1.040 55.879 54.840 -0.001 0.000 0.763 7 L CB -0.756 41.303 42.059 -0.001 0.000 0.908 7 L HN 0.168 nan 8.230 nan 0.000 0.437 8 V N 0.031 119.945 119.914 -0.001 0.000 2.343 8 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 8 V C 2.621 178.714 176.094 -0.000 0.000 1.051 8 V CA 1.641 63.941 62.300 -0.000 0.000 1.036 8 V CB -0.642 31.181 31.823 -0.000 0.000 0.654 8 V HN 0.464 nan 8.190 nan 0.000 0.451 9 R N -0.160 120.340 120.500 -0.000 0.000 2.062 9 R HA -0.023 4.317 4.340 -0.000 0.000 0.226 9 R C 2.306 178.606 176.300 -0.000 0.000 1.125 9 R CA 0.896 56.996 56.100 -0.000 0.000 0.966 9 R CB -0.256 30.044 30.300 -0.000 0.000 0.861 9 R HN 0.335 nan 8.270 nan 0.000 0.433 10 K N -0.207 120.193 120.400 -0.001 0.000 2.025 10 K HA 0.195 4.515 4.320 -0.000 0.000 0.211 10 K C 0.655 177.255 176.600 -0.001 0.000 1.029 10 K CA 1.301 57.588 56.287 -0.001 0.000 0.948 10 K CB -0.286 32.214 32.500 -0.001 0.000 0.768 10 K HN 0.345 nan 8.250 nan 0.000 0.446 11 G N -0.216 108.584 108.800 -0.001 0.000 2.497 11 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.686 11 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.686 11 G C -1.295 173.604 174.900 -0.001 0.000 1.288 11 G CA -0.915 44.184 45.100 -0.001 0.000 0.899 11 G HN 0.066 nan 8.290 nan 0.000 0.608 12 R N -0.043 120.456 120.500 -0.001 0.000 2.532 12 R HA 0.523 4.863 4.340 -0.000 0.000 0.272 12 R C 0.019 176.318 176.300 -0.001 0.000 1.032 12 R CA -0.815 55.284 56.100 -0.001 0.000 1.089 12 R CB 1.309 31.608 30.300 -0.002 0.000 1.098 12 R HN 0.659 nan 8.270 nan 0.000 0.526 13 E N 2.166 122.365 120.200 -0.002 0.000 2.003 13 E HA 0.006 4.356 4.350 -0.000 0.000 0.279 13 E C -0.618 175.981 176.600 -0.002 0.000 1.132 13 E CA -0.157 56.242 56.400 -0.002 0.000 0.888 13 E CB 0.277 29.976 29.700 -0.002 0.000 1.056 13 E HN 0.019 nan 8.360 nan 0.000 0.399 14 K N 4.537 124.936 120.400 -0.002 0.000 2.419 14 K HA 0.043 4.363 4.320 -0.000 0.000 0.282 14 K C -0.340 176.259 176.600 -0.003 0.000 1.056 14 K CA -0.114 56.172 56.287 -0.002 0.000 1.035 14 K CB -0.127 32.372 32.500 -0.002 0.000 0.921 14 K HN 0.510 nan 8.250 nan 0.000 0.472 15 V N 2.860 122.772 119.914 -0.003 0.000 2.999 15 V HA 0.273 4.393 4.120 -0.000 0.000 0.307 15 V C 0.328 176.419 176.094 -0.004 0.000 1.084 15 V CA -0.223 62.075 62.300 -0.004 0.000 1.155 15 V CB 0.370 32.190 31.823 -0.005 0.000 0.975 15 V HN 0.687 nan 8.190 nan 0.000 0.490 16 R N 2.800 123.297 120.500 -0.004 0.000 2.807 16 R HA 0.686 5.026 4.340 -0.000 0.000 0.276 16 R C -1.112 175.184 176.300 -0.006 0.000 0.979 16 R CA -1.053 55.044 56.100 -0.004 0.000 0.928 16 R CB 2.115 32.413 30.300 -0.002 0.000 1.191 16 R HN 0.866 nan 8.270 nan 0.000 0.471 17 K N 1.493 121.889 120.400 -0.007 0.000 2.345 17 K HA 0.420 4.740 4.320 -0.000 0.000 0.255 17 K C -1.032 175.562 176.600 -0.010 0.000 0.934 17 K CA -1.105 55.176 56.287 -0.010 0.000 0.801 17 K CB 2.126 34.618 32.500 -0.014 0.000 1.137 17 K HN 0.193 nan 8.250 nan 0.000 0.424 18 K N 1.036 121.430 120.400 -0.011 0.000 2.285 18 K HA 0.115 4.435 4.320 -0.000 0.000 0.286 18 K C -0.299 176.291 176.600 -0.018 0.000 1.072 18 K CA -0.020 56.261 56.287 -0.009 0.000 0.913 18 K CB 1.100 33.597 32.500 -0.005 0.000 1.067 18 K HN 0.691 nan 8.250 nan 0.000 0.479 19 S N 3.766 119.455 115.700 -0.019 0.000 2.714 19 S HA -0.041 4.429 4.470 -0.000 0.000 0.318 19 S C 0.543 175.116 174.600 -0.045 0.000 1.219 19 S CA 0.031 58.211 58.200 -0.033 0.000 1.175 19 S CB -0.037 63.146 63.200 -0.029 0.000 0.961 19 S HN 0.496 nan 8.310 nan 0.000 0.518 20 K N 3.121 123.483 120.400 -0.064 0.000 2.589 20 K HA -0.001 4.319 4.320 -0.000 0.000 0.195 20 K C -0.201 176.313 176.600 -0.144 0.000 1.040 20 K CA 0.416 56.651 56.287 -0.087 0.000 0.950 20 K CB -0.057 32.386 32.500 -0.094 0.000 0.781 20 K HN 0.414 nan 8.250 nan 0.000 0.486 21 V N 2.515 122.350 119.914 -0.131 0.000 2.637 21 V HA 0.090 4.210 4.120 -0.000 0.000 0.274 21 V C -2.502 173.575 176.094 -0.028 0.000 1.004 21 V CA -1.136 61.054 62.300 -0.184 0.000 0.894 21 V CB 2.110 33.734 31.823 -0.331 0.000 1.046 21 V HN 0.035 nan 8.190 nan 0.000 0.467 22 P HA 0.239 nan 4.420 nan 0.000 0.220 22 P C 0.686 177.882 177.300 -0.173 0.000 1.806 22 P CA -0.075 62.988 63.100 -0.063 0.000 0.976 22 P CB 1.039 32.698 31.700 -0.068 0.000 1.952 23 A N 2.195 125.012 122.820 -0.004 0.000 2.168 23 A HA 0.071 4.391 4.320 -0.000 0.000 0.215 23 A C 0.965 178.434 177.584 -0.191 0.000 1.152 23 A CA 0.423 52.425 52.037 -0.057 0.000 0.716 23 A CB -0.482 18.574 19.000 0.094 0.000 0.794 23 A HN 0.396 nan 8.150 nan 0.000 0.465 24 L N -3.115 118.001 121.223 -0.178 0.000 0.595 24 L HA -0.256 4.083 4.340 -0.000 0.000 0.356 24 L C 0.975 177.812 176.870 -0.054 0.000 0.981 24 L CA 1.361 56.124 54.840 -0.129 0.000 1.223 24 L CB -0.846 41.112 42.059 -0.168 0.000 0.042 24 L HN 0.730 nan 8.230 nan 0.000 0.093 25 K N 0.247 120.636 120.400 -0.019 0.000 3.363 25 K HA -0.238 4.082 4.320 -0.000 0.000 0.313 25 K C 0.905 177.498 176.600 -0.012 0.000 1.259 25 K CA 2.126 58.411 56.287 -0.004 0.000 0.942 25 K CB -1.306 31.196 32.500 0.004 0.000 1.229 25 K HN 2.108 nan 8.250 nan 0.000 0.440 26 G N -0.796 107.989 108.800 -0.025 0.000 2.296 26 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.282 26 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.282 26 G C 0.184 175.059 174.900 -0.041 0.000 1.014 26 G CA 1.041 46.122 45.100 -0.032 0.000 0.812 26 G HN 0.917 nan 8.290 nan 0.000 0.508 27 A N -0.530 122.267 122.820 -0.039 0.000 2.271 27 A HA 0.806 5.126 4.320 -0.000 0.000 0.288 27 A C -0.212 177.301 177.584 -0.119 0.000 1.094 27 A CA -0.628 51.382 52.037 -0.044 0.000 0.828 27 A CB 0.789 19.789 19.000 0.000 0.000 1.091 27 A HN 0.112 nan 8.150 nan 0.000 0.493 28 P HA 0.195 nan 4.420 nan 0.000 0.230 28 P C -0.661 176.080 177.300 -0.932 0.000 1.168 28 P CA 0.858 63.618 63.100 -0.568 0.000 0.793 28 P CB 0.128 31.464 31.700 -0.607 0.000 0.851 29 F N -1.604 118.373 119.950 0.045 0.000 2.626 29 F HA 0.625 5.152 4.527 -0.000 0.000 0.311 29 F C 0.070 175.902 175.800 0.053 0.000 1.088 29 F CA -1.071 56.964 58.000 0.058 0.000 0.949 29 F CB 1.649 40.685 39.000 0.059 0.000 1.322 29 F HN -0.518 nan 8.300 nan 0.000 0.461 30 R N 1.033 121.687 120.500 0.257 0.000 2.533 30 R HA 0.398 4.737 4.340 -0.000 0.000 0.288 30 R C -1.163 175.213 176.300 0.127 0.000 1.039 30 R CA -0.709 55.472 56.100 0.135 0.000 0.909 30 R CB 1.578 31.902 30.300 0.041 0.000 1.195 30 R HN 0.697 nan 8.270 nan 0.000 0.438 31 R N 2.696 123.254 120.500 0.097 0.000 2.343 31 R HA 0.303 4.643 4.340 -0.000 0.000 0.326 31 R C -0.337 175.940 176.300 -0.039 0.000 1.055 31 R CA 0.456 56.569 56.100 0.022 0.000 0.961 31 R CB 0.279 30.520 30.300 -0.099 0.000 0.978 31 R HN 0.804 nan 8.270 nan 0.000 0.443 32 G N 1.634 110.418 108.800 -0.027 0.000 2.753 32 G HA2 0.542 4.502 3.960 -0.000 0.000 0.285 32 G HA3 0.542 4.502 3.960 -0.000 0.000 0.285 32 G C -1.229 173.634 174.900 -0.062 0.000 1.344 32 G CA -0.502 44.573 45.100 -0.042 0.000 1.050 32 G HN 0.409 nan 8.290 nan 0.000 0.532 33 V N -0.257 119.626 119.914 -0.052 0.000 2.610 33 V HA 0.181 4.301 4.120 -0.000 0.000 0.288 33 V C -0.042 176.022 176.094 -0.051 0.000 1.055 33 V CA -1.080 61.187 62.300 -0.055 0.000 0.902 33 V CB 0.779 32.560 31.823 -0.070 0.000 1.030 33 V HN 0.953 nan 8.190 nan 0.000 0.448 34 C N 3.672 122.955 119.300 -0.028 0.000 2.550 34 C HA 0.221 4.681 4.460 -0.000 0.000 0.406 34 C C 2.038 176.987 174.990 -0.069 0.000 1.366 34 C CA 1.205 60.209 59.018 -0.024 0.000 1.712 34 C CB 0.116 27.865 27.740 0.014 0.000 2.613 34 C HN 1.075 nan 8.230 nan 0.000 0.608 35 T N -0.639 113.878 114.554 -0.061 0.000 2.989 35 T HA 0.314 4.664 4.350 -0.000 0.000 0.250 35 T C 0.053 174.724 174.700 -0.048 0.000 0.981 35 T CA 0.170 62.215 62.100 -0.092 0.000 0.980 35 T CB 0.098 68.922 68.868 -0.073 0.000 1.133 35 T HN 0.477 nan 8.240 nan 0.000 0.489 36 V N 1.102 121.008 119.914 -0.014 0.000 3.087 36 V HA 0.759 4.879 4.120 -0.000 0.000 0.306 36 V C -1.451 174.662 176.094 0.032 0.000 1.187 36 V CA -0.912 61.395 62.300 0.012 0.000 0.999 36 V CB 2.494 34.323 31.823 0.010 0.000 1.049 36 V HN 0.255 nan 8.190 nan 0.000 0.431 37 V N 3.544 123.490 119.914 0.052 0.000 2.777 37 V HA 0.755 4.875 4.120 -0.000 0.000 0.306 37 V C -0.287 175.859 176.094 0.087 0.000 1.112 37 V CA -0.533 61.815 62.300 0.080 0.000 0.917 37 V CB 2.109 34.012 31.823 0.133 0.000 1.018 37 V HN 0.994 nan 8.190 nan 0.000 0.426 38 R N 1.091 121.642 120.500 0.085 0.000 3.263 38 R HA 0.637 4.977 4.340 -0.000 0.000 0.262 38 R C -1.046 175.303 176.300 0.083 0.000 0.996 38 R CA -0.582 55.568 56.100 0.082 0.000 0.858 38 R CB 1.657 31.993 30.300 0.059 0.000 1.538 38 R HN 0.758 nan 8.270 nan 0.000 0.419 39 T N -0.817 113.782 114.554 0.075 0.000 2.779 39 T HA 0.648 4.998 4.350 -0.000 0.000 0.280 39 T C -0.423 174.316 174.700 0.064 0.000 0.987 39 T CA -0.625 61.522 62.100 0.078 0.000 0.966 39 T CB 1.352 70.264 68.868 0.074 0.000 0.933 39 T HN 0.155 nan 8.240 nan 0.000 0.442 40 V N 3.790 123.746 119.914 0.069 0.000 2.581 40 V HA 0.605 4.725 4.120 -0.000 0.000 0.303 40 V C 0.940 177.058 176.094 0.040 0.000 1.041 40 V CA -0.924 61.405 62.300 0.049 0.000 0.907 40 V CB 1.937 33.787 31.823 0.046 0.000 0.994 40 V HN 1.180 nan 8.190 nan 0.000 0.442 41 T N 3.417 117.987 114.554 0.027 0.000 2.869 41 T HA 0.438 4.788 4.350 -0.000 0.000 0.295 41 T C -1.896 172.808 174.700 0.006 0.000 0.987 41 T CA -1.213 60.898 62.100 0.019 0.000 1.109 41 T CB 1.333 70.211 68.868 0.016 0.000 0.932 41 T HN 0.569 nan 8.240 nan 0.000 0.518 42 P HA 0.254 nan 4.420 nan 0.000 0.286 42 P C 0.260 177.552 177.300 -0.015 0.000 1.293 42 P CA -0.672 62.417 63.100 -0.018 0.000 0.770 42 P CB 0.920 32.608 31.700 -0.021 0.000 1.206 43 K N -0.221 120.166 120.400 -0.022 0.000 2.774 43 K HA 0.001 4.321 4.320 -0.000 0.000 0.297 43 K C 1.716 178.310 176.600 -0.010 0.000 1.044 43 K CA -0.105 56.172 56.287 -0.016 0.000 1.011 43 K CB -0.231 32.256 32.500 -0.021 0.000 1.214 43 K HN 0.327 nan 8.250 nan 0.000 0.477 44 K N 0.888 121.282 120.400 -0.009 0.000 2.001 44 K HA -0.136 4.184 4.320 -0.000 0.000 0.214 44 K C -0.476 176.121 176.600 -0.005 0.000 1.050 44 K CA 1.755 58.038 56.287 -0.006 0.000 0.934 44 K CB -0.996 31.501 32.500 -0.006 0.000 0.718 44 K HN 0.399 nan 8.250 nan 0.000 0.443 45 P HA -0.051 nan 4.420 nan 0.000 0.218 45 P C -0.279 177.020 177.300 -0.003 0.000 1.152 45 P CA 1.071 64.168 63.100 -0.004 0.000 0.826 45 P CB -0.045 31.652 31.700 -0.005 0.000 0.790 46 N N 0.064 118.761 118.700 -0.005 0.000 2.443 46 N HA 0.344 5.084 4.740 -0.000 0.000 0.294 46 N C -0.482 175.029 175.510 0.001 0.000 1.289 46 N CA -0.293 52.756 53.050 -0.002 0.000 0.966 46 N CB 0.448 38.931 38.487 -0.007 0.000 1.122 46 N HN 0.044 nan 8.380 nan 0.000 0.569 47 S N -1.412 114.291 115.700 0.005 0.000 2.482 47 S HA 0.629 5.099 4.470 -0.000 0.000 0.295 47 S C -0.855 173.755 174.600 0.017 0.000 1.038 47 S CA -0.810 57.395 58.200 0.010 0.000 0.968 47 S CB 0.557 63.763 63.200 0.010 0.000 1.182 47 S HN 0.778 nan 8.310 nan 0.000 0.441 48 A N 2.191 125.024 122.820 0.022 0.000 3.972 48 A HA 0.956 5.276 4.320 -0.000 0.000 0.166 48 A C -1.233 176.376 177.584 0.041 0.000 0.722 48 A CA -0.596 51.461 52.037 0.033 0.000 1.045 48 A CB 0.114 19.138 19.000 0.040 0.000 1.949 48 A HN 1.454 nan 8.150 nan 0.000 0.853 49 L N 0.578 121.835 121.223 0.057 0.000 2.512 49 L HA 0.232 4.572 4.340 -0.000 0.000 0.291 49 L C -0.523 176.405 176.870 0.097 0.000 1.360 49 L CA -0.328 54.552 54.840 0.066 0.000 0.655 49 L CB 0.656 42.751 42.059 0.060 0.000 0.968 49 L HN 0.523 nan 8.230 nan 0.000 0.517 50 R N 0.587 121.156 120.500 0.116 0.000 2.678 50 R HA 0.082 4.422 4.340 -0.000 0.000 0.264 50 R C 0.023 176.457 176.300 0.224 0.000 0.995 50 R CA 0.046 56.279 56.100 0.222 0.000 1.098 50 R CB 0.108 30.520 30.300 0.185 0.000 0.949 50 R HN -0.012 nan 8.270 nan 0.000 0.422 51 K N 1.545 122.083 120.400 0.231 0.000 2.234 51 K HA 0.330 4.650 4.320 -0.000 0.000 0.277 51 K C -0.364 176.231 176.600 -0.008 0.000 1.038 51 K CA -0.450 55.849 56.287 0.020 0.000 0.888 51 K CB 1.350 33.733 32.500 -0.194 0.000 1.091 51 K HN 0.471 nan 8.250 nan 0.000 0.467 52 V N -0.837 119.099 119.914 0.037 0.000 3.102 52 V HA 0.978 5.098 4.120 -0.000 0.000 0.312 52 V C -0.914 175.190 176.094 0.016 0.000 1.135 52 V CA -1.427 60.909 62.300 0.061 0.000 1.022 52 V CB 2.041 33.940 31.823 0.126 0.000 1.056 52 V HN 0.620 nan 8.190 nan 0.000 0.436 53 A N 1.290 124.121 122.820 0.020 0.000 2.402 53 A HA 0.683 5.003 4.320 -0.000 0.000 0.291 53 A C -0.614 176.979 177.584 0.015 0.000 1.051 53 A CA -0.723 51.324 52.037 0.017 0.000 0.716 53 A CB 1.477 20.479 19.000 0.003 0.000 1.223 53 A HN 0.914 nan 8.150 nan 0.000 0.425 54 K N 1.781 122.188 120.400 0.011 0.000 2.368 54 K HA 0.505 4.825 4.320 -0.000 0.000 0.282 54 K C -0.865 175.725 176.600 -0.017 0.000 1.035 54 K CA 0.088 56.374 56.287 -0.001 0.000 0.973 54 K CB 0.558 33.057 32.500 -0.001 0.000 0.957 54 K HN 0.478 nan 8.250 nan 0.000 0.474 55 V N 4.408 124.304 119.914 -0.031 0.000 2.876 55 V HA 0.383 4.503 4.120 -0.000 0.000 0.312 55 V C -0.453 175.612 176.094 -0.048 0.000 1.085 55 V CA -0.991 61.283 62.300 -0.042 0.000 0.945 55 V CB 1.874 33.670 31.823 -0.045 0.000 1.017 55 V HN 0.727 nan 8.190 nan 0.000 0.428 56 R N 3.386 123.858 120.500 -0.047 0.000 2.215 56 R HA 0.518 4.858 4.340 -0.000 0.000 0.336 56 R C -0.960 175.317 176.300 -0.037 0.000 0.996 56 R CA -0.561 55.515 56.100 -0.039 0.000 0.847 56 R CB 0.556 30.828 30.300 -0.048 0.000 1.127 56 R HN 0.489 nan 8.270 nan 0.000 0.465 57 L N 2.322 123.531 121.223 -0.024 0.000 2.454 57 L HA 0.214 4.554 4.340 -0.000 0.000 0.256 57 L C 1.833 178.702 176.870 -0.001 0.000 1.136 57 L CA 0.226 55.052 54.840 -0.023 0.000 0.804 57 L CB 1.260 43.296 42.059 -0.038 0.000 1.181 57 L HN 0.716 nan 8.230 nan 0.000 0.469 58 T N -4.098 110.454 114.554 -0.003 0.000 3.113 58 T HA -0.049 4.300 4.350 -0.000 0.000 0.256 58 T C 1.161 175.880 174.700 0.032 0.000 1.131 58 T CA 0.592 62.695 62.100 0.005 0.000 1.074 58 T CB -0.220 68.646 68.868 -0.003 0.000 0.944 58 T HN 0.582 nan 8.240 nan 0.000 0.516 59 S N 0.118 115.851 115.700 0.054 0.000 2.660 59 S HA 0.532 5.002 4.470 -0.000 0.000 0.227 59 S C 1.887 176.629 174.600 0.237 0.000 0.948 59 S CA 0.049 58.316 58.200 0.113 0.000 0.948 59 S CB -0.576 62.653 63.200 0.049 0.000 0.779 59 S HN 0.892 nan 8.310 nan 0.000 0.487 60 G N 0.749 109.629 108.800 0.135 0.000 2.708 60 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.229 60 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.229 60 G C 0.124 175.073 174.900 0.083 0.000 1.236 60 G CA 0.209 45.357 45.100 0.080 0.000 0.749 60 G HN 0.536 nan 8.290 nan 0.000 0.515 61 Y N 1.481 121.754 120.300 -0.045 0.000 2.452 61 Y HA 0.426 4.976 4.550 -0.000 0.000 0.355 61 Y C 1.150 177.006 175.900 -0.072 0.000 1.266 61 Y CA 0.703 58.770 58.100 -0.056 0.000 1.514 61 Y CB 0.275 38.694 38.460 -0.069 0.000 1.363 61 Y HN 0.467 nan 8.280 nan 0.000 0.677 62 E N 0.783 121.047 120.200 0.108 0.000 2.432 62 E HA 0.546 4.896 4.350 -0.000 0.000 0.272 62 E C -1.922 174.682 176.600 0.006 0.000 0.937 62 E CA -0.490 55.921 56.400 0.019 0.000 0.812 62 E CB 0.662 30.359 29.700 -0.004 0.000 1.377 62 E HN 0.464 nan 8.360 nan 0.000 0.399 63 V N 0.571 120.450 119.914 -0.057 0.000 3.166 63 V HA 0.752 4.872 4.120 -0.000 0.000 0.317 63 V C 0.224 176.285 176.094 -0.055 0.000 1.136 63 V CA -0.440 61.816 62.300 -0.074 0.000 1.035 63 V CB 1.362 33.038 31.823 -0.245 0.000 1.110 63 V HN 0.651 nan 8.190 nan 0.000 0.450 64 T N -1.124 113.429 114.554 -0.001 0.000 2.929 64 T HA 0.900 5.250 4.350 -0.000 0.000 0.284 64 T C -0.270 174.467 174.700 0.061 0.000 1.014 64 T CA 0.007 62.123 62.100 0.027 0.000 1.051 64 T CB 1.467 70.363 68.868 0.047 0.000 1.028 64 T HN 1.963 nan 8.240 nan 0.000 0.485 65 A N 1.485 124.345 122.820 0.065 0.000 2.515 65 A HA 0.687 5.007 4.320 -0.000 0.000 0.296 65 A C -1.745 175.918 177.584 0.130 0.000 1.094 65 A CA -0.948 51.152 52.037 0.105 0.000 0.718 65 A CB 1.278 20.329 19.000 0.086 0.000 1.307 65 A HN 0.906 nan 8.150 nan 0.000 0.408 66 Y N 1.228 121.524 120.300 -0.006 0.000 2.334 66 Y HA 0.641 5.191 4.550 -0.000 0.000 0.328 66 Y C -0.074 175.883 175.900 0.095 0.000 1.130 66 Y CA -1.195 56.924 58.100 0.032 0.000 1.163 66 Y CB 1.108 39.583 38.460 0.026 0.000 1.207 66 Y HN 0.562 nan 8.280 nan 0.000 0.471 67 I N 6.912 127.021 120.570 -0.769 0.000 2.388 67 I HA 0.438 4.608 4.170 -0.000 0.000 0.281 67 I C -2.729 172.824 176.117 -0.940 0.000 1.046 67 I CA -2.156 58.752 61.300 -0.654 0.000 1.187 67 I CB 0.941 38.611 38.000 -0.550 0.000 1.351 67 I HN 0.363 nan 8.210 nan 0.000 0.472 68 P HA 0.480 nan 4.420 nan 0.000 0.274 68 P C 0.354 177.471 177.300 -0.304 0.000 1.231 68 P CA 0.637 63.491 63.100 -0.410 0.000 0.790 68 P CB 1.737 33.224 31.700 -0.356 0.000 0.951 69 G N 1.551 110.302 108.800 -0.081 0.000 2.352 69 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.324 69 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.324 69 G C -1.516 173.432 174.900 0.079 0.000 1.249 69 G CA -0.632 44.514 45.100 0.076 0.000 1.053 69 G HN 0.514 nan 8.290 nan 0.000 0.492 70 E N 1.014 121.272 120.200 0.097 0.000 2.129 70 E HA 0.549 4.899 4.350 -0.000 0.000 0.268 70 E C 0.867 177.521 176.600 0.091 0.000 0.900 70 E CA 0.430 56.882 56.400 0.085 0.000 0.755 70 E CB 0.919 30.666 29.700 0.079 0.000 1.117 70 E HN 2.103 nan 8.360 nan 0.000 0.410 71 G N 3.369 112.240 108.800 0.118 0.000 2.977 71 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.308 71 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.308 71 G C -0.220 174.832 174.900 0.254 0.000 1.491 71 G CA 0.372 45.578 45.100 0.177 0.000 0.971 71 G HN 0.874 nan 8.290 nan 0.000 0.557 72 H N -1.396 117.669 119.070 -0.009 0.000 2.932 72 H HA 0.474 5.030 4.556 -0.000 0.000 0.307 72 H C 0.103 175.428 175.328 -0.005 0.000 1.391 72 H CA -0.477 55.563 56.048 -0.014 0.000 1.130 72 H CB 0.680 30.423 29.762 -0.032 0.000 1.836 72 H HN 0.820 nan 8.280 nan 0.000 0.522 73 N N 0.992 119.712 118.700 0.032 0.000 2.389 73 N HA 0.168 4.908 4.740 -0.000 0.000 0.260 73 N C -0.765 174.759 175.510 0.024 0.000 1.191 73 N CA -0.286 52.750 53.050 -0.023 0.000 0.885 73 N CB 0.427 38.921 38.487 0.012 0.000 1.162 73 N HN 0.399 nan 8.380 nan 0.000 0.512 74 L N 0.739 122.017 121.223 0.091 0.000 2.275 74 L HA 0.386 4.726 4.340 -0.000 0.000 0.288 74 L C 0.329 177.251 176.870 0.088 0.000 1.046 74 L CA -0.352 54.590 54.840 0.169 0.000 0.805 74 L CB 1.337 43.601 42.059 0.342 0.000 1.193 74 L HN 0.052 nan 8.230 nan 0.000 0.426 75 Q N 0.919 120.765 119.800 0.076 0.000 2.873 75 Q HA 0.172 4.512 4.340 -0.000 0.000 0.297 75 Q C 0.353 176.415 176.000 0.103 0.000 1.064 75 Q CA -0.818 55.027 55.803 0.071 0.000 0.816 75 Q CB 1.848 30.618 28.738 0.053 0.000 1.481 75 Q HN 0.554 nan 8.270 nan 0.000 0.488 76 E N -0.225 120.054 120.200 0.131 0.000 2.339 76 E HA -0.264 4.086 4.350 -0.000 0.000 0.201 76 E C 0.365 177.041 176.600 0.127 0.000 1.015 76 E CA 1.586 58.078 56.400 0.154 0.000 0.841 76 E CB 0.171 30.014 29.700 0.238 0.000 0.754 76 E HN 0.436 nan 8.360 nan 0.000 0.508 77 H N -1.814 117.260 119.070 0.007 0.000 3.233 77 H HA 0.277 4.833 4.556 -0.000 0.000 0.263 77 H C -0.310 175.020 175.328 0.002 0.000 1.168 77 H CA -0.072 55.977 56.048 0.001 0.000 1.159 77 H CB 0.832 30.592 29.762 -0.003 0.000 1.593 77 H HN -0.123 nan 8.280 nan 0.000 0.580 78 S N 1.680 117.449 115.700 0.115 0.000 2.737 78 S HA 0.016 4.486 4.470 -0.000 0.000 0.315 78 S C 0.585 175.214 174.600 0.048 0.000 1.236 78 S CA -0.041 58.206 58.200 0.078 0.000 1.093 78 S CB 0.176 63.423 63.200 0.079 0.000 0.832 78 S HN 0.068 nan 8.310 nan 0.000 0.507 79 V N 4.687 124.622 119.914 0.035 0.000 3.051 79 V HA 0.574 4.694 4.120 -0.000 0.000 0.306 79 V C 0.476 176.597 176.094 0.046 0.000 1.083 79 V CA -0.015 62.274 62.300 -0.018 0.000 1.104 79 V CB 1.512 33.275 31.823 -0.100 0.000 1.027 79 V HN 0.685 nan 8.190 nan 0.000 0.483 80 V N 3.943 123.884 119.914 0.045 0.000 3.236 80 V HA 0.514 4.634 4.120 -0.000 0.000 0.287 80 V C -1.892 174.342 176.094 0.234 0.000 1.491 80 V CA -0.698 61.710 62.300 0.180 0.000 1.037 80 V CB 2.217 34.098 31.823 0.097 0.000 1.160 80 V HN 0.732 nan 8.190 nan 0.000 0.453 81 L N 4.056 125.460 121.223 0.301 0.000 2.295 81 L HA 0.710 5.050 4.340 -0.000 0.000 0.285 81 L C -0.476 176.496 176.870 0.170 0.000 1.035 81 L CA -0.094 54.898 54.840 0.253 0.000 0.806 81 L CB 1.423 43.578 42.059 0.160 0.000 1.214 81 L HN 0.737 nan 8.230 nan 0.000 0.426 82 I N 4.551 125.237 120.570 0.193 0.000 2.353 82 I HA 0.343 4.513 4.170 -0.000 0.000 0.293 82 I C 0.996 177.324 176.117 0.352 0.000 0.992 82 I CA 0.283 61.704 61.300 0.202 0.000 1.268 82 I CB 1.127 39.182 38.000 0.091 0.000 1.387 82 I HN 0.757 nan 8.210 nan 0.000 0.478 83 R N 4.916 125.636 120.500 0.367 0.000 2.074 83 R HA 0.344 4.684 4.340 -0.000 0.000 0.218 83 R C 0.152 176.587 176.300 0.224 0.000 1.137 83 R CA 0.717 57.080 56.100 0.439 0.000 0.998 83 R CB -0.002 30.537 30.300 0.398 0.000 0.895 83 R HN 0.895 nan 8.270 nan 0.000 0.442 84 G N -0.751 108.190 108.800 0.234 0.000 3.445 84 G HA2 0.226 4.186 3.960 -0.000 0.000 0.686 84 G HA3 0.226 4.186 3.960 -0.000 0.000 0.686 84 G C -0.350 174.548 174.900 -0.003 0.000 1.113 84 G CA -0.490 44.642 45.100 0.054 0.000 0.974 84 G HN 0.684 nan 8.290 nan 0.000 0.492 85 G N 1.914 110.652 108.800 -0.103 0.000 1.980 85 G HA2 0.631 4.591 3.960 -0.000 0.000 0.198 85 G HA3 0.631 4.591 3.960 -0.000 0.000 0.198 85 G C 0.044 174.858 174.900 -0.143 0.000 1.587 85 G CA 0.381 45.460 45.100 -0.035 0.000 0.975 85 G HN 1.747 nan 8.290 nan 0.000 0.682 86 R N -0.101 120.287 120.500 -0.187 0.000 3.160 86 R HA 0.585 4.925 4.340 -0.000 0.000 0.266 86 R C -0.524 175.663 176.300 -0.188 0.000 1.167 86 R CA 0.050 56.023 56.100 -0.213 0.000 1.124 86 R CB 0.380 30.582 30.300 -0.162 0.000 1.034 86 R HN 0.640 nan 8.270 nan 0.000 0.536 87 V N 0.496 120.309 119.914 -0.168 0.000 2.811 87 V HA 0.115 4.235 4.120 -0.000 0.000 0.266 87 V C -0.303 175.719 176.094 -0.120 0.000 0.872 87 V CA -0.704 61.503 62.300 -0.156 0.000 0.992 87 V CB 0.904 32.561 31.823 -0.278 0.000 1.016 87 V HN 0.810 nan 8.190 nan 0.000 0.496 88 K N 2.223 122.575 120.400 -0.080 0.000 1.915 88 K HA -0.106 4.213 4.320 -0.000 0.000 0.205 88 K C 0.320 176.881 176.600 -0.064 0.000 1.122 88 K CA 1.225 57.474 56.287 -0.063 0.000 1.308 88 K CB -0.238 32.236 32.500 -0.044 0.000 1.052 88 K HN 0.757 nan 8.250 nan 0.000 0.238 89 D N 0.927 121.281 120.400 -0.077 0.000 2.756 89 D HA 0.060 4.700 4.640 -0.000 0.000 0.661 89 D C -1.111 175.142 176.300 -0.077 0.000 0.574 89 D CA -0.205 53.752 54.000 -0.071 0.000 1.160 89 D CB 0.111 40.863 40.800 -0.080 0.000 1.400 89 D HN 0.289 nan 8.370 nan 0.000 0.314 90 L N 2.243 123.407 121.223 -0.097 0.000 2.353 90 L HA 0.511 4.851 4.340 -0.000 0.000 0.270 90 L C -2.378 174.458 176.870 -0.056 0.000 1.003 90 L CA -1.651 53.139 54.840 -0.082 0.000 0.862 90 L CB 1.716 43.701 42.059 -0.123 0.000 1.221 90 L HN -0.201 nan 8.230 nan 0.000 0.430 91 P HA -0.046 nan 4.420 nan 0.000 0.259 91 P C 1.007 178.302 177.300 -0.009 0.000 1.163 91 P CA 0.987 64.076 63.100 -0.019 0.000 0.760 91 P CB 0.672 32.367 31.700 -0.009 0.000 0.762 92 G N 2.112 110.907 108.800 -0.008 0.000 2.343 92 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.264 92 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.264 92 G C 0.305 175.220 174.900 0.025 0.000 0.989 92 G CA 0.319 45.427 45.100 0.013 0.000 0.627 92 G HN 0.541 nan 8.290 nan 0.000 0.549 93 V N 2.606 122.521 119.914 0.000 0.000 2.377 93 V HA 0.344 4.464 4.120 -0.000 0.000 0.254 93 V C 1.257 177.319 176.094 -0.053 0.000 1.060 93 V CA 0.995 63.298 62.300 0.006 0.000 1.068 93 V CB 0.230 32.039 31.823 -0.024 0.000 1.113 93 V HN 0.611 nan 8.190 nan 0.000 0.484 94 R N 3.720 124.212 120.500 -0.012 0.000 2.734 94 R HA 0.409 4.749 4.340 -0.000 0.000 0.395 94 R C -1.417 174.605 176.300 -0.463 0.000 1.096 94 R CA -0.466 55.500 56.100 -0.223 0.000 1.071 94 R CB 0.281 30.421 30.300 -0.266 0.000 1.348 94 R HN 0.496 nan 8.270 nan 0.000 0.600 95 Y N -0.779 119.434 120.300 -0.147 0.000 2.558 95 Y HA 0.383 4.933 4.550 -0.000 0.000 0.333 95 Y C -0.557 175.271 175.900 -0.120 0.000 1.125 95 Y CA -0.873 57.173 58.100 -0.089 0.000 1.039 95 Y CB 1.870 40.313 38.460 -0.028 0.000 1.331 95 Y HN 0.175 nan 8.280 nan 0.000 0.456 96 H N 1.570 120.771 119.070 0.218 0.000 2.616 96 H HA 0.637 5.193 4.556 -0.000 0.000 0.353 96 H C -0.789 174.612 175.328 0.122 0.000 1.170 96 H CA -0.891 55.252 56.048 0.158 0.000 1.212 96 H CB 1.720 31.553 29.762 0.119 0.000 1.653 96 H HN 0.451 nan 8.280 nan 0.000 0.537 97 I N 2.551 123.244 120.570 0.205 0.000 2.342 97 I HA 0.034 4.204 4.170 -0.000 0.000 0.291 97 I C 0.084 176.220 176.117 0.032 0.000 1.010 97 I CA -0.579 60.774 61.300 0.088 0.000 1.308 97 I CB 1.420 39.424 38.000 0.005 0.000 1.400 97 I HN 0.377 nan 8.210 nan 0.000 0.488 98 V N 7.108 127.042 119.914 0.034 0.000 1.929 98 V HA -0.020 4.100 4.120 -0.000 0.000 0.238 98 V C 1.209 177.245 176.094 -0.097 0.000 1.719 98 V CA -0.071 62.199 62.300 -0.050 0.000 1.654 98 V CB -1.526 30.212 31.823 -0.141 0.000 1.574 98 V HN 0.628 nan 8.190 nan 0.000 0.497 99 R N 2.645 123.076 120.500 -0.115 0.000 2.560 99 R HA -0.048 4.292 4.340 -0.000 0.000 0.296 99 R C 1.295 177.539 176.300 -0.094 0.000 0.873 99 R CA 1.290 57.317 56.100 -0.121 0.000 1.140 99 R CB -0.463 29.715 30.300 -0.204 0.000 0.875 99 R HN 1.018 nan 8.270 nan 0.000 0.419 100 G N 1.440 110.198 108.800 -0.069 0.000 2.135 100 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.183 100 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.183 100 G C -0.440 174.394 174.900 -0.111 0.000 1.004 100 G CA -0.080 44.980 45.100 -0.067 0.000 0.677 100 G HN 0.514 nan 8.290 nan 0.000 0.512 101 V N -0.646 119.191 119.914 -0.128 0.000 2.962 101 V HA 0.743 4.863 4.120 -0.000 0.000 0.313 101 V C 1.147 177.165 176.094 -0.127 0.000 1.099 101 V CA -0.284 61.865 62.300 -0.250 0.000 0.971 101 V CB 1.500 33.077 31.823 -0.410 0.000 1.028 101 V HN 0.537 nan 8.190 nan 0.000 0.430 102 Y N 0.437 120.718 120.300 -0.033 0.000 2.756 102 Y HA -0.407 4.143 4.550 -0.000 0.000 0.475 102 Y C 1.439 177.334 175.900 -0.008 0.000 1.097 102 Y CA 1.915 60.004 58.100 -0.018 0.000 2.884 102 Y CB -0.738 37.713 38.460 -0.015 0.000 1.110 102 Y HN 0.678 nan 8.280 nan 0.000 0.608 103 D N 0.596 121.116 120.400 0.201 0.000 2.431 103 D HA 0.409 5.049 4.640 -0.000 0.000 0.213 103 D C -0.213 176.133 176.300 0.077 0.000 1.130 103 D CA 0.799 54.864 54.000 0.108 0.000 0.834 103 D CB 0.496 41.352 40.800 0.093 0.000 0.985 103 D HN 0.357 nan 8.370 nan 0.000 0.504 104 A N 1.071 123.931 122.820 0.067 0.000 2.253 104 A HA 0.670 4.990 4.320 -0.000 0.000 0.316 104 A C 0.421 178.013 177.584 0.014 0.000 1.327 104 A CA -0.483 51.577 52.037 0.039 0.000 0.917 104 A CB 0.593 19.606 19.000 0.022 0.000 1.162 104 A HN 0.107 nan 8.150 nan 0.000 0.535 105 A N 2.350 125.184 122.820 0.023 0.000 2.332 105 A HA 0.661 4.981 4.320 -0.000 0.000 0.258 105 A C 0.928 178.518 177.584 0.011 0.000 1.087 105 A CA 0.221 52.266 52.037 0.014 0.000 0.802 105 A CB 0.126 19.138 19.000 0.020 0.000 1.042 105 A HN 1.503 nan 8.150 nan 0.000 0.489 106 G N -0.702 108.104 108.800 0.011 0.000 2.606 106 G HA2 0.444 4.404 3.960 -0.000 0.000 0.252 106 G HA3 0.444 4.404 3.960 -0.000 0.000 0.252 106 G C -0.064 174.866 174.900 0.050 0.000 1.206 106 G CA -0.442 44.674 45.100 0.027 0.000 0.861 106 G HN 0.914 nan 8.290 nan 0.000 0.561 107 V N 1.084 121.054 119.914 0.092 0.000 2.493 107 V HA 0.030 4.150 4.120 -0.000 0.000 0.292 107 V C 1.004 177.138 176.094 0.067 0.000 1.016 107 V CA 0.027 62.392 62.300 0.107 0.000 1.097 107 V CB 0.398 32.347 31.823 0.209 0.000 0.947 107 V HN 0.713 nan 8.190 nan 0.000 0.479 108 K N 4.310 124.740 120.400 0.049 0.000 2.379 108 K HA 0.105 4.425 4.320 -0.000 0.000 0.284 108 K C -0.032 176.583 176.600 0.024 0.000 1.044 108 K CA -0.123 56.182 56.287 0.030 0.000 0.974 108 K CB 0.110 32.625 32.500 0.025 0.000 0.962 108 K HN 0.827 nan 8.250 nan 0.000 0.474 109 D N 1.367 121.775 120.400 0.013 0.000 2.809 109 D HA -0.155 4.485 4.640 -0.000 0.000 0.234 109 D C -0.892 175.404 176.300 -0.006 0.000 1.111 109 D CA 0.791 54.793 54.000 0.003 0.000 0.726 109 D CB -0.743 40.060 40.800 0.005 0.000 1.089 109 D HN 0.506 nan 8.370 nan 0.000 0.436 110 R N 0.311 120.804 120.500 -0.010 0.000 2.295 110 R HA 0.510 4.850 4.340 -0.000 0.000 0.324 110 R C 0.816 177.083 176.300 -0.055 0.000 0.968 110 R CA -0.310 55.764 56.100 -0.043 0.000 0.837 110 R CB 0.876 31.150 30.300 -0.043 0.000 1.133 110 R HN -0.194 nan 8.270 nan 0.000 0.450 111 K N 2.289 122.647 120.400 -0.070 0.000 2.266 111 K HA 0.254 4.574 4.320 -0.000 0.000 0.209 111 K C 1.014 177.567 176.600 -0.079 0.000 1.065 111 K CA 0.392 56.643 56.287 -0.060 0.000 0.946 111 K CB -0.009 32.464 32.500 -0.045 0.000 1.069 111 K HN 0.302 nan 8.250 nan 0.000 0.472 112 K N 1.295 121.634 120.400 -0.103 0.000 2.006 112 K HA -0.020 4.300 4.320 -0.000 0.000 0.231 112 K C 0.339 176.865 176.600 -0.125 0.000 0.989 112 K CA 1.258 57.478 56.287 -0.111 0.000 1.076 112 K CB -0.959 31.462 32.500 -0.131 0.000 0.715 112 K HN 0.000 nan 8.250 nan 0.000 0.490 113 S N 1.223 116.804 115.700 -0.199 0.000 2.452 113 S HA 0.250 4.720 4.470 -0.000 0.000 0.284 113 S C 0.857 175.365 174.600 -0.153 0.000 1.171 113 S CA -0.347 57.756 58.200 -0.162 0.000 1.064 113 S CB 1.125 64.230 63.200 -0.158 0.000 0.967 113 S HN 0.200 nan 8.310 nan 0.000 0.484 114 R N 1.095 121.570 120.500 -0.041 0.000 2.446 114 R HA 0.132 4.471 4.340 -0.000 0.000 0.254 114 R C 2.061 178.394 176.300 0.056 0.000 0.918 114 R CA 0.128 56.237 56.100 0.015 0.000 1.069 114 R CB 0.064 30.361 30.300 -0.005 0.000 1.194 114 R HN 0.602 nan 8.270 nan 0.000 0.534 115 S N 1.150 116.880 115.700 0.050 0.000 2.382 115 S HA -0.061 4.409 4.470 -0.000 0.000 0.228 115 S C 0.694 175.337 174.600 0.073 0.000 1.027 115 S CA 1.111 59.339 58.200 0.045 0.000 0.991 115 S CB 0.215 63.439 63.200 0.039 0.000 0.823 115 S HN 0.152 nan 8.310 nan 0.000 0.469 116 K N -1.046 119.449 120.400 0.158 0.000 2.177 116 K HA 0.400 4.720 4.320 -0.000 0.000 0.238 116 K C -0.198 176.626 176.600 0.374 0.000 1.015 116 K CA -0.501 55.916 56.287 0.215 0.000 0.922 116 K CB 0.168 32.878 32.500 0.351 0.000 1.127 116 K HN 0.158 nan 8.250 nan 0.000 0.469 117 Y N -0.619 119.657 120.300 -0.041 0.000 4.916 117 Y HA -0.282 4.268 4.550 -0.000 0.000 0.247 117 Y C 1.261 177.138 175.900 -0.039 0.000 0.962 117 Y CA 1.133 59.210 58.100 -0.038 0.000 1.933 117 Y CB -2.432 36.011 38.460 -0.029 0.000 1.451 117 Y HN 1.089 nan 8.280 nan 0.000 0.539 118 G N -0.708 108.132 108.800 0.066 0.000 2.317 118 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.265 118 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.265 118 G C 0.580 175.494 174.900 0.024 0.000 0.983 118 G CA 1.356 46.463 45.100 0.012 0.000 0.641 118 G HN 0.921 nan 8.290 nan 0.000 0.556 119 T N 1.601 116.190 114.554 0.059 0.000 2.902 119 T HA 0.434 4.784 4.350 -0.000 0.000 0.301 119 T C 1.153 175.863 174.700 0.018 0.000 1.012 119 T CA 0.699 62.821 62.100 0.037 0.000 1.151 119 T CB 0.194 69.091 68.868 0.048 0.000 0.946 119 T HN 0.691 nan 8.240 nan 0.000 0.542 120 K N 3.238 123.640 120.400 0.005 0.000 2.362 120 K HA 0.403 4.723 4.320 -0.000 0.000 0.245 120 K C 0.014 176.611 176.600 -0.005 0.000 1.040 120 K CA -1.131 55.155 56.287 -0.003 0.000 0.961 120 K CB 0.293 32.789 32.500 -0.007 0.000 1.252 120 K HN 0.261 nan 8.250 nan 0.000 0.503 121 K N 2.961 123.357 120.400 -0.007 0.000 2.319 121 K HA 0.019 4.339 4.320 -0.000 0.000 0.277 121 K C -1.999 174.595 176.600 -0.009 0.000 1.111 121 K CA -1.264 55.017 56.287 -0.009 0.000 1.093 121 K CB -0.274 32.221 32.500 -0.009 0.000 0.910 121 K HN 0.345 nan 8.250 nan 0.000 0.452 122 P HA -0.019 nan 4.420 nan 0.000 0.258 122 P C -0.976 176.319 177.300 -0.008 0.000 1.563 122 P CA -0.299 62.795 63.100 -0.009 0.000 1.241 122 P CB 0.284 31.977 31.700 -0.011 0.000 1.811 123 K N 3.469 123.864 120.400 -0.007 0.000 2.253 123 K HA -0.092 4.228 4.320 -0.000 0.000 0.273 123 K C 0.901 177.498 176.600 -0.006 0.000 1.118 123 K CA 0.349 56.632 56.287 -0.006 0.000 1.100 123 K CB -0.053 32.444 32.500 -0.006 0.000 0.932 123 K HN 0.339 nan 8.250 nan 0.000 0.433 124 E N 3.647 123.843 120.200 -0.007 0.000 2.447 124 E HA 0.195 4.545 4.350 -0.000 0.000 0.204 124 E C 0.291 176.888 176.600 -0.006 0.000 0.977 124 E CA 0.408 56.805 56.400 -0.006 0.000 0.950 124 E CB -0.150 29.546 29.700 -0.007 0.000 0.975 124 E HN 0.412 nan 8.360 nan 0.000 0.496 125 A N 0.340 123.157 122.820 -0.006 0.000 2.208 125 A HA 0.109 4.429 4.320 -0.000 0.000 0.277 125 A C 0.546 178.127 177.584 -0.005 0.000 1.377 125 A CA 0.997 53.031 52.037 -0.005 0.000 0.758 125 A CB -1.895 17.103 19.000 -0.004 0.000 1.122 125 A HN 1.176 nan 8.150 nan 0.000 0.350 126 A N 0.000 122.817 122.820 -0.005 0.000 2.254 126 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 126 A CA 0.000 nan 52.037 nan 0.000 0.836 126 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 126 A HN 0.000 nan 8.150 nan 0.000 0.486