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 2wrq_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KAPRK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.606 177.584 0.037 0.000 1.274 2 A CA 0.000 52.056 52.037 0.032 0.000 0.836 2 A CB 0.000 19.020 19.000 0.034 0.000 0.831 3 R N 0.517 121.037 120.500 0.034 0.000 2.480 3 R HA 0.326 4.666 4.340 -0.000 0.000 0.303 3 R C 0.470 176.795 176.300 0.041 0.000 0.985 3 R CA 0.515 56.637 56.100 0.037 0.000 1.051 3 R CB 0.253 30.570 30.300 0.029 0.000 0.935 3 R HN 0.596 nan 8.270 nan 0.000 0.410 4 I N 1.479 122.079 120.570 0.050 0.000 6.079 4 I HA 0.097 4.267 4.170 -0.000 0.000 0.229 4 I C 1.796 177.947 176.117 0.057 0.000 0.875 4 I CA 0.205 61.540 61.300 0.057 0.000 1.748 4 I CB -0.627 37.416 38.000 0.070 0.000 1.402 4 I HN 0.627 nan 8.210 nan 0.000 0.461 5 A N 0.849 123.710 122.820 0.069 0.000 2.099 5 A HA 0.266 4.586 4.320 -0.000 0.000 0.206 5 A C 1.481 179.097 177.584 0.054 0.000 1.464 5 A CA 0.986 53.065 52.037 0.069 0.000 0.603 5 A CB -1.544 17.509 19.000 0.090 0.000 1.056 5 A HN 0.535 nan 8.150 nan 0.000 0.492 6 G N -1.904 106.930 108.800 0.056 0.000 2.583 6 G HA2 0.322 4.282 3.960 -0.000 0.000 0.275 6 G HA3 0.322 4.282 3.960 -0.000 0.000 0.275 6 G C 0.574 175.496 174.900 0.036 0.000 1.342 6 G CA 0.269 45.392 45.100 0.038 0.000 1.030 6 G HN 0.672 nan 8.290 nan 0.000 0.520 7 V N 0.277 120.207 119.914 0.026 0.000 3.519 7 V HA -0.021 4.099 4.120 -0.000 0.000 0.272 7 V C 1.008 177.122 176.094 0.033 0.000 1.238 7 V CA 0.939 63.254 62.300 0.025 0.000 1.194 7 V CB -1.916 29.916 31.823 0.016 0.000 0.923 7 V HN 0.473 nan 8.190 nan 0.000 0.517 8 E N 0.479 120.706 120.200 0.045 0.000 2.343 8 E HA 0.622 4.972 4.350 -0.000 0.000 0.269 8 E C -0.836 175.801 176.600 0.062 0.000 1.047 8 E CA -0.353 56.081 56.400 0.058 0.000 0.874 8 E CB 1.450 31.197 29.700 0.077 0.000 1.033 8 E HN 0.298 nan 8.360 nan 0.000 0.409 9 I N 1.858 122.469 120.570 0.069 0.000 2.918 9 I HA 0.221 4.391 4.170 -0.000 0.000 0.301 9 I C -2.012 174.161 176.117 0.094 0.000 1.312 9 I CA -1.389 59.953 61.300 0.070 0.000 1.007 9 I CB 1.459 39.491 38.000 0.052 0.000 1.281 9 I HN 0.449 nan 8.210 nan 0.000 0.440 10 P HA 0.514 nan 4.420 nan 0.000 0.203 10 P C -0.363 176.998 177.300 0.102 0.000 1.089 10 P CA 0.162 63.340 63.100 0.130 0.000 0.726 10 P CB 0.944 32.693 31.700 0.082 0.000 0.805 11 R N -3.055 117.489 120.500 0.073 0.000 4.011 11 R HA -0.021 4.319 4.340 -0.000 0.000 0.240 11 R C -0.787 175.540 176.300 0.045 0.000 0.887 11 R CA -0.350 55.784 56.100 0.056 0.000 0.782 11 R CB -1.364 28.971 30.300 0.059 0.000 1.409 11 R HN 0.168 nan 8.270 nan 0.000 0.498 12 N N 1.578 120.299 118.700 0.035 0.000 2.705 12 N HA -0.192 4.548 4.740 -0.000 0.000 0.278 12 N C -0.830 174.695 175.510 0.026 0.000 1.190 12 N CA 1.288 54.354 53.050 0.027 0.000 1.052 12 N CB -0.168 38.334 38.487 0.025 0.000 1.183 12 N HN 0.154 nan 8.380 nan 0.000 0.567 13 K N -0.077 120.335 120.400 0.020 0.000 2.533 13 K HA 0.348 4.668 4.320 -0.000 0.000 0.284 13 K C -0.585 176.011 176.600 -0.006 0.000 1.025 13 K CA -0.867 55.426 56.287 0.009 0.000 0.900 13 K CB 1.791 34.300 32.500 0.015 0.000 1.519 13 K HN 0.054 nan 8.250 nan 0.000 0.432 14 R N 0.687 121.176 120.500 -0.018 0.000 2.734 14 R HA -0.023 4.317 4.340 -0.000 0.000 0.266 14 R C 1.499 177.777 176.300 -0.037 0.000 1.044 14 R CA 0.079 56.164 56.100 -0.024 0.000 1.128 14 R CB 0.225 30.509 30.300 -0.027 0.000 1.010 14 R HN 0.499 nan 8.270 nan 0.000 0.461 15 V N 0.025 119.925 119.914 -0.023 0.000 2.237 15 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 15 V C 1.830 177.901 176.094 -0.037 0.000 1.046 15 V CA 2.000 64.288 62.300 -0.020 0.000 1.007 15 V CB -0.692 31.131 31.823 0.001 0.000 0.638 15 V HN 0.908 nan 8.190 nan 0.000 0.445 16 D N 1.006 121.386 120.400 -0.033 0.000 2.239 16 D HA -0.192 4.448 4.640 -0.000 0.000 0.202 16 D C 1.971 178.214 176.300 -0.095 0.000 0.993 16 D CA 2.000 55.974 54.000 -0.043 0.000 0.874 16 D CB -0.864 39.915 40.800 -0.034 0.000 0.922 16 D HN 0.482 nan 8.370 nan 0.000 0.464 17 V N 1.738 121.578 119.914 -0.122 0.000 2.249 17 V HA -0.101 4.019 4.120 -0.000 0.000 0.239 17 V C 2.968 178.869 176.094 -0.322 0.000 1.038 17 V CA 1.597 63.761 62.300 -0.227 0.000 1.005 17 V CB -1.223 30.492 31.823 -0.180 0.000 0.646 17 V HN 0.377 nan 8.190 nan 0.000 0.455 18 A N 0.740 123.440 122.820 -0.200 0.000 1.893 18 A HA -0.292 4.028 4.320 -0.000 0.000 0.222 18 A C 2.159 179.671 177.584 -0.120 0.000 1.309 18 A CA 2.582 54.539 52.037 -0.135 0.000 0.681 18 A CB -1.083 17.896 19.000 -0.035 0.000 0.842 18 A HN 0.411 nan 8.150 nan 0.000 0.468 19 L N -0.440 120.742 121.223 -0.069 0.000 2.064 19 L HA -0.242 4.098 4.340 -0.000 0.000 0.216 19 L C 2.732 179.570 176.870 -0.052 0.000 1.077 19 L CA 2.707 57.533 54.840 -0.024 0.000 0.766 19 L CB -2.386 39.675 42.059 0.004 0.000 0.890 19 L HN 0.533 nan 8.230 nan 0.000 0.435 20 T N -1.069 113.398 114.554 -0.145 0.000 2.620 20 T HA -0.284 4.066 4.350 -0.000 0.000 0.267 20 T C 1.390 176.097 174.700 0.011 0.000 1.044 20 T CA 1.359 63.376 62.100 -0.138 0.000 1.161 20 T CB -0.629 68.076 68.868 -0.272 0.000 0.862 20 T HN 0.352 nan 8.240 nan 0.000 0.438 21 Y N 1.040 121.336 120.300 -0.007 0.000 2.769 21 Y HA 0.210 4.760 4.550 -0.000 0.000 0.368 21 Y C -0.260 175.650 175.900 0.017 0.000 1.130 21 Y CA -0.900 57.202 58.100 0.003 0.000 1.435 21 Y CB -0.812 37.655 38.460 0.011 0.000 1.474 21 Y HN 0.155 nan 8.280 nan 0.000 0.464 22 I N -1.335 119.326 120.570 0.150 0.000 2.619 22 I HA 0.093 4.263 4.170 -0.000 0.000 0.292 22 I C -0.603 175.566 176.117 0.087 0.000 1.100 22 I CA -1.376 59.997 61.300 0.121 0.000 1.043 22 I CB 1.045 39.102 38.000 0.095 0.000 1.239 22 I HN -0.084 nan 8.210 nan 0.000 0.420 23 Y N 5.684 126.001 120.300 0.028 0.000 2.697 23 Y HA 0.428 4.978 4.550 -0.000 0.000 0.349 23 Y C 1.137 177.030 175.900 -0.013 0.000 1.120 23 Y CA 1.560 59.663 58.100 0.006 0.000 1.468 23 Y CB -0.065 38.398 38.460 0.005 0.000 1.182 23 Y HN 0.797 nan 8.280 nan 0.000 0.525 24 G N 4.577 113.262 108.800 -0.192 0.000 2.796 24 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.198 24 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.198 24 G C -0.055 174.706 174.900 -0.231 0.000 1.062 24 G CA -0.193 44.820 45.100 -0.145 0.000 0.752 24 G HN 0.510 nan 8.290 nan 0.000 0.487 25 I N 3.230 123.706 120.570 -0.157 0.000 2.308 25 I HA 0.497 4.667 4.170 -0.000 0.000 0.293 25 I C 1.183 177.205 176.117 -0.158 0.000 1.078 25 I CA 0.147 61.345 61.300 -0.170 0.000 1.292 25 I CB 0.866 38.833 38.000 -0.055 0.000 1.423 25 I HN 0.269 nan 8.210 nan 0.000 0.493 26 G N 4.305 112.984 108.800 -0.202 0.000 2.511 26 G HA2 0.232 4.192 3.960 -0.000 0.000 0.316 26 G HA3 0.232 4.192 3.960 -0.000 0.000 0.316 26 G C 0.442 175.267 174.900 -0.126 0.000 1.210 26 G CA -0.483 44.523 45.100 -0.157 0.000 0.969 26 G HN 0.485 nan 8.290 nan 0.000 0.492 27 K N -0.436 119.905 120.400 -0.097 0.000 2.616 27 K HA 0.182 4.502 4.320 -0.000 0.000 0.192 27 K C 1.813 178.374 176.600 -0.065 0.000 1.031 27 K CA 1.075 57.317 56.287 -0.075 0.000 1.004 27 K CB -0.242 32.221 32.500 -0.061 0.000 0.810 27 K HN 0.425 nan 8.250 nan 0.000 0.497 28 A N 0.207 122.973 122.820 -0.089 0.000 1.922 28 A HA 0.047 4.367 4.320 -0.000 0.000 0.216 28 A C 1.735 179.279 177.584 -0.067 0.000 1.370 28 A CA 0.427 52.418 52.037 -0.076 0.000 0.627 28 A CB -0.279 18.661 19.000 -0.101 0.000 1.060 28 A HN 0.258 nan 8.150 nan 0.000 0.487 29 R N 0.228 120.626 120.500 -0.170 0.000 2.303 29 R HA -0.053 4.287 4.340 -0.000 0.000 0.225 29 R C 1.952 178.284 176.300 0.054 0.000 1.114 29 R CA 0.777 56.766 56.100 -0.186 0.000 1.007 29 R CB -0.411 29.404 30.300 -0.809 0.000 0.861 29 R HN 0.541 nan 8.270 nan 0.000 0.471 30 A N 1.596 124.416 122.820 0.002 0.000 1.865 30 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 30 A C 1.602 179.223 177.584 0.062 0.000 1.315 30 A CA 0.694 52.757 52.037 0.044 0.000 0.605 30 A CB -0.254 18.735 19.000 -0.018 0.000 0.984 30 A HN 0.098 nan 8.150 nan 0.000 0.470 31 K N -0.015 120.399 120.400 0.024 0.000 2.520 31 K HA -0.185 4.135 4.320 -0.000 0.000 0.198 31 K C 1.718 178.348 176.600 0.051 0.000 1.045 31 K CA 1.365 57.667 56.287 0.025 0.000 0.934 31 K CB 0.013 32.516 32.500 0.005 0.000 0.766 31 K HN 0.704 nan 8.250 nan 0.000 0.483 32 E N 0.159 120.413 120.200 0.090 0.000 2.175 32 E HA 0.016 4.366 4.350 -0.000 0.000 0.195 32 E C 1.738 178.451 176.600 0.188 0.000 0.934 32 E CA 0.356 56.835 56.400 0.133 0.000 0.870 32 E CB 0.067 29.869 29.700 0.170 0.000 0.838 32 E HN 0.194 nan 8.360 nan 0.000 0.474 33 A N 1.726 124.723 122.820 0.295 0.000 2.194 33 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 33 A C 2.091 179.758 177.584 0.139 0.000 1.162 33 A CA 0.715 52.964 52.037 0.353 0.000 0.674 33 A CB -0.600 18.685 19.000 0.475 0.000 0.789 33 A HN 0.311 nan 8.150 nan 0.000 0.470 34 L N -0.311 120.968 121.223 0.093 0.000 1.961 34 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 34 L C 2.898 179.766 176.870 -0.003 0.000 1.072 34 L CA 2.020 56.882 54.840 0.037 0.000 0.749 34 L CB -0.665 41.412 42.059 0.030 0.000 0.889 34 L HN 0.753 nan 8.230 nan 0.000 0.432 35 E N -0.076 120.123 120.200 -0.002 0.000 2.033 35 E HA -0.285 4.065 4.350 -0.000 0.000 0.199 35 E C 2.042 178.590 176.600 -0.086 0.000 1.011 35 E CA 1.132 57.514 56.400 -0.030 0.000 0.815 35 E CB -0.305 29.388 29.700 -0.012 0.000 0.755 35 E HN 0.266 nan 8.360 nan 0.000 0.451 36 K N 0.507 120.820 120.400 -0.144 0.000 1.980 36 K HA -0.151 4.169 4.320 -0.000 0.000 0.223 36 K C 2.553 178.975 176.600 -0.298 0.000 1.052 36 K CA 2.248 58.336 56.287 -0.331 0.000 0.974 36 K CB -1.277 30.787 32.500 -0.726 0.000 0.734 36 K HN 0.525 nan 8.250 nan 0.000 0.447 37 T N -1.014 113.385 114.554 -0.258 0.000 3.228 37 T HA 0.073 4.423 4.350 -0.000 0.000 0.261 37 T C 1.069 175.721 174.700 -0.079 0.000 1.171 37 T CA 0.674 62.688 62.100 -0.143 0.000 1.056 37 T CB -0.826 68.014 68.868 -0.047 0.000 0.938 37 T HN 0.428 nan 8.240 nan 0.000 0.539 38 G N 1.483 110.235 108.800 -0.080 0.000 2.424 38 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.290 38 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.290 38 G C -0.038 174.845 174.900 -0.028 0.000 0.912 38 G CA 0.601 45.671 45.100 -0.049 0.000 1.142 38 G HN 0.738 nan 8.290 nan 0.000 0.501 39 I N -0.990 119.570 120.570 -0.017 0.000 2.863 39 I HA 0.314 4.484 4.170 -0.000 0.000 0.311 39 I C 0.348 176.464 176.117 -0.001 0.000 1.026 39 I CA -1.350 59.947 61.300 -0.005 0.000 1.077 39 I CB 1.739 39.742 38.000 0.004 0.000 1.262 39 I HN 0.133 nan 8.210 nan 0.000 0.461 40 N N 3.365 122.065 118.700 -0.000 0.000 2.529 40 N HA 0.248 4.988 4.740 -0.000 0.000 0.278 40 N C -2.134 173.377 175.510 0.002 0.000 1.146 40 N CA -1.365 51.685 53.050 -0.000 0.000 0.980 40 N CB 1.414 39.901 38.487 -0.001 0.000 1.124 40 N HN 0.180 nan 8.380 nan 0.000 0.458 41 P HA -0.032 nan 4.420 nan 0.000 0.210 41 P C 0.713 178.009 177.300 -0.005 0.000 1.192 41 P CA 1.590 64.688 63.100 -0.002 0.000 0.913 41 P CB -0.124 31.574 31.700 -0.003 0.000 0.774 42 A N -0.248 122.569 122.820 -0.005 0.000 1.870 42 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 42 A C 1.109 178.691 177.584 -0.004 0.000 1.224 42 A CA 2.607 54.641 52.037 -0.005 0.000 0.650 42 A CB -2.485 16.512 19.000 -0.004 0.000 0.836 42 A HN 0.422 nan 8.150 nan 0.000 0.454 43 T N 0.221 114.774 114.554 -0.001 0.000 2.830 43 T HA 0.100 4.450 4.350 -0.000 0.000 0.282 43 T C 0.200 174.901 174.700 0.001 0.000 1.024 43 T CA -0.255 61.846 62.100 0.001 0.000 1.144 43 T CB -0.063 68.806 68.868 0.002 0.000 1.035 43 T HN 0.372 nan 8.240 nan 0.000 0.507 44 R N 2.907 123.408 120.500 0.003 0.000 2.543 44 R HA 0.152 4.492 4.340 -0.000 0.000 0.277 44 R C 1.723 178.027 176.300 0.008 0.000 1.074 44 R CA -0.631 55.472 56.100 0.005 0.000 1.076 44 R CB 0.160 30.464 30.300 0.007 0.000 0.993 44 R HN 0.622 nan 8.270 nan 0.000 0.459 45 V N 3.011 122.931 119.914 0.009 0.000 2.511 45 V HA -0.332 3.788 4.120 -0.000 0.000 0.257 45 V C 2.469 178.572 176.094 0.016 0.000 1.088 45 V CA 2.233 64.542 62.300 0.015 0.000 1.098 45 V CB -0.596 31.239 31.823 0.020 0.000 0.674 45 V HN 0.733 nan 8.190 nan 0.000 0.470 46 K N 0.687 121.096 120.400 0.015 0.000 2.057 46 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 46 K C 0.455 177.062 176.600 0.012 0.000 1.050 46 K CA 1.780 58.075 56.287 0.014 0.000 0.935 46 K CB -0.144 32.364 32.500 0.013 0.000 0.715 46 K HN 0.587 nan 8.250 nan 0.000 0.439 47 D N 1.541 121.946 120.400 0.010 0.000 3.057 47 D HA 0.170 4.810 4.640 -0.000 0.000 0.246 47 D C -0.923 175.382 176.300 0.008 0.000 1.238 47 D CA 0.147 54.151 54.000 0.008 0.000 0.949 47 D CB 0.155 40.958 40.800 0.006 0.000 1.086 47 D HN 0.097 nan 8.370 nan 0.000 0.487 48 L N 0.139 121.368 121.223 0.010 0.000 2.356 48 L HA 0.409 4.749 4.340 -0.000 0.000 0.277 48 L C 0.270 177.147 176.870 0.010 0.000 0.996 48 L CA -1.048 53.798 54.840 0.011 0.000 0.822 48 L CB 1.842 43.910 42.059 0.015 0.000 1.256 48 L HN -0.082 nan 8.230 nan 0.000 0.413 49 T N 2.065 116.624 114.554 0.008 0.000 2.871 49 T HA -0.025 4.325 4.350 -0.000 0.000 0.296 49 T C 1.286 175.992 174.700 0.009 0.000 0.998 49 T CA -0.207 61.897 62.100 0.007 0.000 1.162 49 T CB 0.541 69.411 68.868 0.005 0.000 0.947 49 T HN 0.561 nan 8.240 nan 0.000 0.536 50 E N 2.384 122.589 120.200 0.009 0.000 2.253 50 E HA -0.266 4.084 4.350 -0.000 0.000 0.202 50 E C 2.198 178.805 176.600 0.011 0.000 1.014 50 E CA 1.477 57.883 56.400 0.010 0.000 0.823 50 E CB -0.369 29.336 29.700 0.009 0.000 0.736 50 E HN 0.785 nan 8.360 nan 0.000 0.478 51 A N 1.780 124.605 122.820 0.008 0.000 1.835 51 A HA -0.146 4.174 4.320 -0.000 0.000 0.213 51 A C 2.046 179.636 177.584 0.010 0.000 1.210 51 A CA 1.008 53.049 52.037 0.007 0.000 0.605 51 A CB -0.455 18.547 19.000 0.003 0.000 0.860 51 A HN 0.167 nan 8.150 nan 0.000 0.447 52 E N 0.080 120.285 120.200 0.008 0.000 2.219 52 E HA -0.145 4.205 4.350 -0.000 0.000 0.198 52 E C 1.905 178.517 176.600 0.020 0.000 0.998 52 E CA 1.154 57.561 56.400 0.011 0.000 0.818 52 E CB -0.422 29.283 29.700 0.008 0.000 0.741 52 E HN 0.408 nan 8.360 nan 0.000 0.477 53 V N 0.941 120.867 119.914 0.020 0.000 2.216 53 V HA -0.274 3.846 4.120 -0.000 0.000 0.243 53 V C 2.373 178.485 176.094 0.030 0.000 1.044 53 V CA 1.727 64.043 62.300 0.026 0.000 0.995 53 V CB -0.617 31.220 31.823 0.022 0.000 0.633 53 V HN 0.123 nan 8.190 nan 0.000 0.446 54 V N 0.239 120.168 119.914 0.025 0.000 2.233 54 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 54 V C 2.553 178.665 176.094 0.030 0.000 1.050 54 V CA 2.485 64.801 62.300 0.026 0.000 1.010 54 V CB -0.983 30.851 31.823 0.018 0.000 0.637 54 V HN 0.542 nan 8.190 nan 0.000 0.444 55 R N -0.163 120.350 120.500 0.022 0.000 2.208 55 R HA -0.261 4.079 4.340 -0.000 0.000 0.262 55 R C 2.298 178.621 176.300 0.037 0.000 1.166 55 R CA 2.287 58.399 56.100 0.019 0.000 0.987 55 R CB -0.408 29.897 30.300 0.008 0.000 0.887 55 R HN 0.510 nan 8.270 nan 0.000 0.459 56 L N 0.838 122.091 121.223 0.050 0.000 1.988 56 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 56 L C 2.360 179.295 176.870 0.109 0.000 1.071 56 L CA 2.018 56.909 54.840 0.086 0.000 0.744 56 L CB -1.032 41.073 42.059 0.078 0.000 0.893 56 L HN 0.299 nan 8.230 nan 0.000 0.433 57 R N -0.098 120.446 120.500 0.074 0.000 2.117 57 R HA -0.185 4.155 4.340 -0.000 0.000 0.243 57 R C 1.953 178.280 176.300 0.045 0.000 1.143 57 R CA 1.501 57.635 56.100 0.057 0.000 0.968 57 R CB -0.050 30.275 30.300 0.042 0.000 0.863 57 R HN 0.484 nan 8.270 nan 0.000 0.444 58 E N -0.683 119.547 120.200 0.051 0.000 2.339 58 E HA -0.243 4.107 4.350 -0.000 0.000 0.201 58 E C 0.953 177.597 176.600 0.074 0.000 1.015 58 E CA 1.185 57.611 56.400 0.043 0.000 0.841 58 E CB -0.111 29.610 29.700 0.034 0.000 0.754 58 E HN 0.438 nan 8.360 nan 0.000 0.508 59 Y N 0.220 120.467 120.300 -0.088 0.000 2.610 59 Y HA -0.020 4.530 4.550 -0.000 0.000 0.234 59 Y C 2.306 178.083 175.900 -0.205 0.000 1.050 59 Y CA 0.254 58.251 58.100 -0.171 0.000 1.381 59 Y CB -0.648 37.713 38.460 -0.165 0.000 1.187 59 Y HN -0.273 nan 8.280 nan 0.000 0.495 60 V N 1.188 120.980 119.914 -0.204 0.000 2.280 60 V HA -0.403 3.717 4.120 -0.000 0.000 0.258 60 V C 2.203 178.238 176.094 -0.098 0.000 1.081 60 V CA 2.686 64.908 62.300 -0.131 0.000 1.070 60 V CB -0.732 31.169 31.823 0.130 0.000 0.666 60 V HN 0.486 nan 8.190 nan 0.000 0.450 61 E N -0.046 120.125 120.200 -0.048 0.000 2.076 61 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 61 E C 1.729 178.292 176.600 -0.062 0.000 0.979 61 E CA 1.264 57.653 56.400 -0.019 0.000 0.807 61 E CB -0.138 29.566 29.700 0.007 0.000 0.761 61 E HN 0.718 nan 8.360 nan 0.000 0.454 62 N N -0.720 117.920 118.700 -0.100 0.000 2.398 62 N HA 0.058 4.798 4.740 -0.000 0.000 0.188 62 N C -0.368 175.029 175.510 -0.189 0.000 1.122 62 N CA 0.449 53.440 53.050 -0.099 0.000 0.866 62 N CB 0.685 39.139 38.487 -0.055 0.000 0.970 62 N HN 0.029 nan 8.380 nan 0.000 0.462 63 T N -0.788 113.537 114.554 -0.381 0.000 2.850 63 T HA 0.216 4.566 4.350 -0.000 0.000 0.269 63 T C -0.542 173.939 174.700 -0.367 0.000 1.075 63 T CA -0.849 60.876 62.100 -0.625 0.000 0.987 63 T CB -0.114 67.786 68.868 -1.614 0.000 1.889 63 T HN 0.249 nan 8.240 nan 0.000 0.584 64 W N 3.422 124.604 121.300 -0.196 0.000 2.626 64 W HA 0.118 4.778 4.660 -0.000 0.000 0.331 64 W C 0.315 176.786 176.519 -0.080 0.000 1.076 64 W CA -1.454 55.822 57.345 -0.115 0.000 1.239 64 W CB -0.834 28.558 29.460 -0.113 0.000 1.129 64 W HN 0.641 nan 8.180 nan 0.000 0.557 65 K N 2.122 122.645 120.400 0.205 0.000 2.230 65 K HA 0.577 4.897 4.320 -0.000 0.000 0.253 65 K C -0.496 176.190 176.600 0.143 0.000 1.008 65 K CA -0.477 55.891 56.287 0.135 0.000 0.910 65 K CB 0.378 32.928 32.500 0.084 0.000 0.994 65 K HN 0.564 nan 8.250 nan 0.000 0.495 66 L N -0.852 120.442 121.223 0.118 0.000 2.309 66 L HA 0.241 4.581 4.340 -0.000 0.000 0.240 66 L C -1.002 175.944 176.870 0.128 0.000 1.136 66 L CA -1.178 53.742 54.840 0.133 0.000 0.985 66 L CB 0.229 42.369 42.059 0.136 0.000 1.572 66 L HN 0.915 nan 8.230 nan 0.000 0.426 67 E N 0.602 120.913 120.200 0.185 0.000 3.014 67 E HA 0.198 4.548 4.350 -0.000 0.000 0.293 67 E C 0.881 177.452 176.600 -0.049 0.000 0.949 67 E CA 1.181 57.599 56.400 0.030 0.000 0.993 67 E CB -0.407 29.311 29.700 0.030 0.000 1.019 67 E HN 1.024 nan 8.360 nan 0.000 0.480 68 G N 3.586 112.299 108.800 -0.145 0.000 4.026 68 G HA2 -0.497 3.463 3.960 -0.000 0.000 0.309 68 G HA3 -0.497 3.463 3.960 -0.000 0.000 0.309 68 G C 0.798 175.667 174.900 -0.050 0.000 1.411 68 G CA 0.439 45.483 45.100 -0.093 0.000 1.037 68 G HN 0.845 nan 8.290 nan 0.000 0.687 69 E N 1.457 121.647 120.200 -0.017 0.000 2.401 69 E HA 0.352 4.702 4.350 -0.000 0.000 0.203 69 E C 1.479 178.089 176.600 0.015 0.000 1.229 69 E CA 1.251 57.651 56.400 -0.000 0.000 1.000 69 E CB -0.358 29.348 29.700 0.010 0.000 1.052 69 E HN 0.649 nan 8.360 nan 0.000 0.497 70 L N -1.668 119.562 121.223 0.011 0.000 2.208 70 L HA 0.175 4.515 4.340 -0.000 0.000 0.133 70 L C 1.777 178.663 176.870 0.027 0.000 1.385 70 L CA 0.251 55.119 54.840 0.046 0.000 1.030 70 L CB -0.353 41.768 42.059 0.104 0.000 2.075 70 L HN 0.072 nan 8.230 nan 0.000 0.482 71 R N 1.927 122.406 120.500 -0.034 0.000 2.140 71 R HA -0.141 4.199 4.340 -0.000 0.000 0.250 71 R C 1.667 177.890 176.300 -0.130 0.000 1.150 71 R CA 2.658 58.630 56.100 -0.214 0.000 0.966 71 R CB -1.108 28.723 30.300 -0.781 0.000 0.869 71 R HN 0.515 nan 8.270 nan 0.000 0.445 72 A N 0.508 123.265 122.820 -0.105 0.000 1.898 72 A HA -0.068 4.252 4.320 -0.000 0.000 0.214 72 A C 2.180 179.740 177.584 -0.040 0.000 1.183 72 A CA 1.109 53.102 52.037 -0.073 0.000 0.622 72 A CB -0.666 18.294 19.000 -0.066 0.000 0.824 72 A HN 0.625 nan 8.150 nan 0.000 0.444 73 E N 0.466 120.653 120.200 -0.022 0.000 2.086 73 E HA -0.205 4.145 4.350 -0.000 0.000 0.200 73 E C 1.871 178.464 176.600 -0.012 0.000 1.012 73 E CA 2.000 58.394 56.400 -0.010 0.000 0.812 73 E CB -0.348 29.356 29.700 0.006 0.000 0.743 73 E HN 0.283 nan 8.360 nan 0.000 0.453 74 V N 1.801 121.714 119.914 -0.002 0.000 2.225 74 V HA -0.418 3.702 4.120 -0.000 0.000 0.252 74 V C 2.614 178.690 176.094 -0.029 0.000 1.055 74 V CA 2.658 64.957 62.300 -0.002 0.000 1.032 74 V CB -1.391 30.445 31.823 0.021 0.000 0.655 74 V HN 0.584 nan 8.190 nan 0.000 0.458 75 A N -0.160 122.636 122.820 -0.039 0.000 1.944 75 A HA -0.373 3.947 4.320 -0.000 0.000 0.222 75 A C 2.407 179.949 177.584 -0.070 0.000 1.237 75 A CA 3.637 55.637 52.037 -0.062 0.000 0.668 75 A CB -1.264 17.704 19.000 -0.054 0.000 0.830 75 A HN 0.940 nan 8.150 nan 0.000 0.471 76 A N 0.442 123.232 122.820 -0.050 0.000 1.881 76 A HA -0.334 3.986 4.320 -0.000 0.000 0.219 76 A C 1.872 179.424 177.584 -0.054 0.000 1.215 76 A CA 2.164 54.174 52.037 -0.045 0.000 0.648 76 A CB -0.953 18.029 19.000 -0.030 0.000 0.832 76 A HN 0.722 nan 8.150 nan 0.000 0.455 77 N N 0.371 119.041 118.700 -0.050 0.000 2.137 77 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 77 N C 1.625 177.078 175.510 -0.095 0.000 1.017 77 N CA 1.822 54.840 53.050 -0.052 0.000 0.859 77 N CB -0.587 37.879 38.487 -0.036 0.000 1.002 77 N HN 0.645 nan 8.380 nan 0.000 0.428 78 I N 0.857 121.341 120.570 -0.143 0.000 2.830 78 I HA -0.126 4.044 4.170 -0.000 0.000 0.263 78 I C 1.613 177.605 176.117 -0.208 0.000 1.230 78 I CA 0.950 62.085 61.300 -0.276 0.000 1.480 78 I CB -0.128 37.677 38.000 -0.326 0.000 1.095 78 I HN 0.056 nan 8.210 nan 0.000 0.455 79 K N 0.424 120.752 120.400 -0.121 0.000 2.367 79 K HA 0.065 4.385 4.320 -0.000 0.000 0.194 79 K C 2.010 178.575 176.600 -0.060 0.000 1.027 79 K CA -0.064 56.173 56.287 -0.082 0.000 1.075 79 K CB 0.267 32.731 32.500 -0.060 0.000 0.845 79 K HN 0.183 nan 8.250 nan 0.000 0.529 80 R N 1.128 121.592 120.500 -0.061 0.000 2.119 80 R HA 0.064 4.404 4.340 -0.000 0.000 0.222 80 R C 1.266 177.544 176.300 -0.036 0.000 1.088 80 R CA 0.609 56.687 56.100 -0.038 0.000 0.984 80 R CB 0.196 30.478 30.300 -0.030 0.000 0.884 80 R HN 0.071 nan 8.270 nan 0.000 0.447 81 L N 2.176 123.363 121.223 -0.059 0.000 2.682 81 L HA 0.092 4.432 4.340 -0.000 0.000 0.240 81 L C 1.494 178.341 176.870 -0.039 0.000 1.178 81 L CA 0.261 55.074 54.840 -0.045 0.000 0.970 81 L CB -0.167 41.847 42.059 -0.074 0.000 1.179 81 L HN 0.401 nan 8.230 nan 0.000 0.435 82 M N -1.182 118.395 119.600 -0.039 0.000 2.404 82 M HA 0.133 4.613 4.480 -0.000 0.000 0.271 82 M C 0.531 176.823 176.300 -0.013 0.000 1.128 82 M CA -0.378 54.906 55.300 -0.027 0.000 0.982 82 M CB 0.015 32.594 32.600 -0.034 0.000 1.445 82 M HN 0.028 nan 8.290 nan 0.000 0.495 83 D N 1.977 122.372 120.400 -0.009 0.000 2.025 83 D HA -0.079 4.561 4.640 -0.000 0.000 0.270 83 D C 1.522 177.825 176.300 0.006 0.000 1.135 83 D CA 0.053 54.053 54.000 -0.001 0.000 0.978 83 D CB -0.112 40.690 40.800 0.003 0.000 1.178 83 D HN 0.176 nan 8.370 nan 0.000 0.487 84 I N -0.774 119.802 120.570 0.011 0.000 2.194 84 I HA -0.026 4.144 4.170 -0.000 0.000 0.246 84 I C 1.790 177.919 176.117 0.021 0.000 1.093 84 I CA 2.069 63.378 61.300 0.015 0.000 1.355 84 I CB -1.712 36.298 38.000 0.018 0.000 1.046 84 I HN 0.807 nan 8.210 nan 0.000 0.413 85 G N 0.467 109.283 108.800 0.026 0.000 2.542 85 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.223 85 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.223 85 G C 0.253 175.185 174.900 0.053 0.000 1.041 85 G CA -0.290 44.831 45.100 0.034 0.000 0.928 85 G HN 0.439 nan 8.290 nan 0.000 0.558 86 C N -0.565 118.767 119.300 0.053 0.000 2.378 86 C HA 0.161 4.621 4.460 -0.000 0.000 0.395 86 C C 1.804 176.856 174.990 0.103 0.000 1.476 86 C CA 0.241 59.308 59.018 0.081 0.000 1.541 86 C CB -1.123 26.657 27.740 0.067 0.000 2.524 86 C HN 0.782 nan 8.230 nan 0.000 0.595 87 Y N 2.417 122.732 120.300 0.026 0.000 2.181 87 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 87 Y C 2.603 178.522 175.900 0.033 0.000 1.179 87 Y CA 2.422 60.535 58.100 0.022 0.000 1.179 87 Y CB -0.428 38.039 38.460 0.012 0.000 0.973 87 Y HN 0.786 nan 8.280 nan 0.000 0.519 88 R N -0.070 120.419 120.500 -0.019 0.000 2.328 88 R HA -0.048 4.292 4.340 -0.000 0.000 0.207 88 R C 2.106 178.419 176.300 0.022 0.000 1.056 88 R CA 0.784 56.839 56.100 -0.075 0.000 1.016 88 R CB -0.486 29.856 30.300 0.069 0.000 0.872 88 R HN 0.587 nan 8.270 nan 0.000 0.471 89 G N 0.483 109.292 108.800 0.015 0.000 2.524 89 G HA2 0.049 4.009 3.960 -0.000 0.000 0.210 89 G HA3 0.049 4.009 3.960 -0.000 0.000 0.210 89 G C 0.725 175.660 174.900 0.059 0.000 1.187 89 G CA -0.267 44.875 45.100 0.069 0.000 0.825 89 G HN 0.068 nan 8.290 nan 0.000 0.558 90 L N -1.294 119.912 121.223 -0.029 0.000 2.294 90 L HA 0.129 4.469 4.340 -0.000 0.000 0.203 90 L C 1.987 178.785 176.870 -0.119 0.000 1.150 90 L CA -0.153 54.660 54.840 -0.046 0.000 0.847 90 L CB -0.113 41.920 42.059 -0.042 0.000 1.231 90 L HN 0.248 nan 8.230 nan 0.000 0.568 91 R N -0.938 119.485 120.500 -0.128 0.000 1.196 91 R HA -0.308 4.032 4.340 -0.000 0.000 0.018 91 R C 1.767 177.989 176.300 -0.131 0.000 0.961 91 R CA 2.368 58.356 56.100 -0.186 0.000 1.985 91 R CB -1.817 28.257 30.300 -0.377 0.000 0.134 91 R HN 0.782 nan 8.270 nan 0.000 0.731 92 H N 0.499 119.505 119.070 -0.107 0.000 2.353 92 H HA -0.075 4.481 4.556 -0.000 0.000 0.298 92 H C 2.233 177.530 175.328 -0.052 0.000 1.103 92 H CA 2.351 58.357 56.048 -0.069 0.000 1.293 92 H CB -0.022 29.702 29.762 -0.063 0.000 1.372 92 H HN 0.164 nan 8.280 nan 0.000 0.501 93 R N 0.499 121.045 120.500 0.077 0.000 2.096 93 R HA -0.072 4.268 4.340 -0.000 0.000 0.229 93 R C 2.048 178.354 176.300 0.010 0.000 1.134 93 R CA 1.389 57.507 56.100 0.031 0.000 0.917 93 R CB -0.314 29.996 30.300 0.016 0.000 0.832 93 R HN 0.100 nan 8.270 nan 0.000 0.430 94 R N -0.517 119.979 120.500 -0.008 0.000 2.339 94 R HA 0.148 4.488 4.340 -0.000 0.000 0.199 94 R C 0.651 176.943 176.300 -0.014 0.000 1.018 94 R CA 0.858 56.952 56.100 -0.009 0.000 1.036 94 R CB -0.339 29.954 30.300 -0.011 0.000 0.899 94 R HN 0.588 nan 8.270 nan 0.000 0.473 95 G N -0.249 108.542 108.800 -0.016 0.000 2.160 95 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 95 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 95 G C -0.078 174.797 174.900 -0.041 0.000 1.022 95 G CA 0.018 45.106 45.100 -0.018 0.000 0.741 95 G HN 0.222 nan 8.290 nan 0.000 0.508 96 L N 0.616 121.796 121.223 -0.072 0.000 2.376 96 L HA 0.607 4.947 4.340 -0.000 0.000 0.267 96 L C -1.535 175.259 176.870 -0.128 0.000 1.035 96 L CA -2.593 52.200 54.840 -0.079 0.000 0.800 96 L CB 1.369 43.389 42.059 -0.065 0.000 1.290 96 L HN -0.060 nan 8.230 nan 0.000 0.462 97 P HA 0.070 nan 4.420 nan 0.000 0.275 97 P C -0.730 176.481 177.300 -0.148 0.000 1.228 97 P CA -0.122 62.912 63.100 -0.110 0.000 0.786 97 P CB 1.387 33.054 31.700 -0.054 0.000 0.927 98 V N 4.007 123.807 119.914 -0.190 0.000 2.572 98 V HA 0.334 4.454 4.120 -0.000 0.000 0.274 98 V C 0.791 176.843 176.094 -0.070 0.000 1.075 98 V CA -0.075 62.101 62.300 -0.206 0.000 1.237 98 V CB -0.579 30.999 31.823 -0.407 0.000 1.517 98 V HN 0.547 nan 8.190 nan 0.000 0.616 99 R N 1.523 122.021 120.500 -0.003 0.000 2.647 99 R HA 0.392 4.732 4.340 -0.000 0.000 0.295 99 R C 0.705 177.037 176.300 0.053 0.000 1.267 99 R CA -0.165 55.954 56.100 0.032 0.000 1.386 99 R CB 1.615 31.921 30.300 0.009 0.000 1.309 99 R HN 0.648 nan 8.270 nan 0.000 0.692 100 G N 2.261 111.123 108.800 0.103 0.000 2.261 100 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 100 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 100 G C -0.358 174.570 174.900 0.046 0.000 0.572 100 G CA 0.345 45.493 45.100 0.081 0.000 1.011 100 G HN 0.443 nan 8.290 nan 0.000 0.328 101 Q N 0.122 119.950 119.800 0.047 0.000 2.626 101 Q HA 0.492 4.832 4.340 -0.000 0.000 0.300 101 Q C 0.008 176.021 176.000 0.022 0.000 0.988 101 Q CA -1.200 54.618 55.803 0.025 0.000 0.761 101 Q CB 1.916 30.663 28.738 0.016 0.000 1.494 101 Q HN 0.487 nan 8.270 nan 0.000 0.439 102 R N 1.275 121.782 120.500 0.012 0.000 2.248 102 R HA 0.121 4.461 4.340 -0.000 0.000 0.337 102 R C 0.853 177.158 176.300 0.009 0.000 1.106 102 R CA 0.352 56.458 56.100 0.009 0.000 0.959 102 R CB 0.282 30.585 30.300 0.005 0.000 1.075 102 R HN 0.790 nan 8.270 nan 0.000 0.480 103 T N 0.360 114.921 114.554 0.012 0.000 3.081 103 T HA -0.029 4.321 4.350 -0.000 0.000 0.255 103 T C 1.617 176.320 174.700 0.006 0.000 1.113 103 T CA 0.250 62.355 62.100 0.009 0.000 1.082 103 T CB 0.017 68.894 68.868 0.014 0.000 0.939 103 T HN 0.546 nan 8.240 nan 0.000 0.506 104 R N 1.582 122.086 120.500 0.006 0.000 2.119 104 R HA -0.013 4.327 4.340 -0.000 0.000 0.222 104 R C 1.701 178.002 176.300 0.002 0.000 1.088 104 R CA 1.652 57.755 56.100 0.004 0.000 0.984 104 R CB -0.152 30.150 30.300 0.004 0.000 0.884 104 R HN 0.562 nan 8.270 nan 0.000 0.447 105 T N -2.786 111.770 114.554 0.002 0.000 3.040 105 T HA 0.356 4.706 4.350 -0.000 0.000 0.266 105 T C -0.054 174.647 174.700 0.001 0.000 1.005 105 T CA -0.689 61.411 62.100 0.001 0.000 0.906 105 T CB 0.261 69.130 68.868 0.001 0.000 1.082 105 T HN 0.039 nan 8.240 nan 0.000 0.531 106 N N -0.269 118.432 118.700 0.001 0.000 4.574 106 N HA 0.456 5.196 4.740 -0.000 0.000 0.208 106 N C -1.292 174.217 175.510 -0.001 0.000 1.237 106 N CA 0.244 53.294 53.050 -0.001 0.000 0.836 106 N CB 1.092 39.579 38.487 -0.001 0.000 1.504 106 N HN 0.350 nan 8.380 nan 0.000 0.492 107 A N 0.585 123.403 122.820 -0.003 0.000 2.376 107 A HA 0.013 4.333 4.320 -0.000 0.000 0.221 107 A C 0.520 178.100 177.584 -0.007 0.000 2.885 107 A CA -0.208 51.825 52.037 -0.006 0.000 1.641 107 A CB -0.612 18.384 19.000 -0.008 0.000 0.166 107 A HN 0.397 nan 8.150 nan 0.000 0.607 108 R N 0.439 120.937 120.500 -0.005 0.000 2.397 108 R HA 0.008 4.348 4.340 -0.000 0.000 0.213 108 R C 1.580 177.877 176.300 -0.004 0.000 1.102 108 R CA 1.741 57.839 56.100 -0.004 0.000 1.040 108 R CB -1.149 29.149 30.300 -0.003 0.000 0.844 108 R HN 0.611 nan 8.270 nan 0.000 0.478 109 T N -0.515 114.035 114.554 -0.006 0.000 2.898 109 T HA 0.104 4.454 4.350 -0.000 0.000 0.241 109 T C 1.410 176.106 174.700 -0.008 0.000 1.024 109 T CA 0.286 62.383 62.100 -0.006 0.000 1.174 109 T CB 0.141 69.005 68.868 -0.006 0.000 0.873 109 T HN 0.135 nan 8.240 nan 0.000 0.422 110 R N 1.028 121.520 120.500 -0.013 0.000 2.328 110 R HA 0.197 4.537 4.340 -0.000 0.000 0.206 110 R C 0.124 176.414 176.300 -0.016 0.000 0.990 110 R CA 0.451 56.540 56.100 -0.018 0.000 1.085 110 R CB 0.137 30.417 30.300 -0.034 0.000 0.998 110 R HN 0.158 nan 8.270 nan 0.000 0.484 111 K N -0.244 120.149 120.400 -0.011 0.000 2.378 111 K HA 0.275 4.595 4.320 -0.000 0.000 0.252 111 K C -0.322 176.275 176.600 -0.005 0.000 0.931 111 K CA -0.528 55.754 56.287 -0.008 0.000 0.794 111 K CB 2.086 34.582 32.500 -0.007 0.000 1.181 111 K HN 0.041 nan 8.250 nan 0.000 0.425 112 G N 3.640 112.438 108.800 -0.004 0.000 2.391 112 G HA2 0.049 4.009 3.960 -0.000 0.000 0.234 112 G HA3 0.049 4.009 3.960 -0.000 0.000 0.234 112 G C -2.259 172.639 174.900 -0.003 0.000 1.284 112 G CA -0.652 44.446 45.100 -0.003 0.000 0.873 112 G HN 0.350 nan 8.290 nan 0.000 0.549 113 P HA -0.107 nan 4.420 nan 0.000 0.266 113 P C 0.420 177.718 177.300 -0.002 0.000 1.162 113 P CA 0.425 63.523 63.100 -0.002 0.000 0.758 113 P CB 0.312 32.011 31.700 -0.002 0.000 0.774 114 R N 2.233 122.732 120.500 -0.002 0.000 3.209 114 R HA -0.158 4.182 4.340 -0.000 0.000 0.307 114 R C -0.022 176.277 176.300 -0.001 0.000 0.723 114 R CA 0.772 56.871 56.100 -0.001 0.000 1.087 114 R CB -0.476 29.823 30.300 -0.001 0.000 0.904 114 R HN 0.329 nan 8.270 nan 0.000 0.383 115 K N 2.658 123.058 120.400 -0.001 0.000 2.231 115 K HA 0.073 4.393 4.320 -0.000 0.000 0.275 115 K C 0.986 177.585 176.600 -0.001 0.000 1.105 115 K CA -0.042 56.245 56.287 -0.001 0.000 0.931 115 K CB 0.930 33.429 32.500 -0.001 0.000 1.296 115 K HN 0.379 nan 8.250 nan 0.000 0.446 116 T N 0.615 115.169 114.554 -0.001 0.000 2.276 116 T HA -0.229 4.121 4.350 -0.000 0.000 0.218 116 T C 0.507 175.207 174.700 -0.000 0.000 1.547 116 T CA 1.922 64.022 62.100 -0.000 0.000 1.225 116 T CB -0.305 68.563 68.868 -0.000 0.000 0.864 116 T HN 0.456 nan 8.240 nan 0.000 0.391 117 V N -0.265 119.649 119.914 -0.000 0.000 5.658 117 V HA -0.134 3.986 4.120 -0.000 0.000 0.312 117 V C 0.127 176.221 176.094 0.000 0.000 0.480 117 V CA -0.013 62.287 62.300 0.000 0.000 0.684 117 V CB -2.893 28.930 31.823 0.000 0.000 0.426 117 V HN 0.940 nan 8.190 nan 0.000 1.241 118 A N -0.658 122.162 122.820 0.000 0.000 2.303 118 A HA 0.962 5.282 4.320 -0.000 0.000 0.317 118 A C 0.763 178.347 177.584 0.000 0.000 1.149 118 A CA 0.476 52.513 52.037 0.000 0.000 0.822 118 A CB 1.690 20.690 19.000 0.000 0.000 1.131 118 A HN 1.350 nan 8.150 nan 0.000 0.493 119 G N 0.054 108.854 108.800 0.000 0.000 3.420 119 G HA2 0.581 4.541 3.960 -0.000 0.000 0.183 119 G HA3 0.581 4.541 3.960 -0.000 0.000 0.183 119 G C -0.528 174.372 174.900 0.000 0.000 1.315 119 G CA 0.045 45.146 45.100 0.000 0.000 0.958 119 G HN 0.879 nan 8.290 nan 0.000 0.745 120 K N -1.337 119.063 120.400 0.000 0.000 1.651 120 K HA -0.089 4.231 4.320 -0.000 0.000 0.834 120 K C -0.830 175.770 176.600 0.000 0.000 2.110 120 K CA 0.734 57.021 56.287 0.000 0.000 1.429 120 K CB -1.001 31.499 32.500 0.000 0.000 2.697 120 K HN 0.728 nan 8.250 nan 0.000 0.201 121 K N -0.137 120.263 120.400 0.000 0.000 2.614 121 K HA 0.405 4.725 4.320 -0.000 0.000 0.293 121 K C -0.338 176.262 176.600 0.000 0.000 1.045 121 K CA -0.975 55.312 56.287 0.000 0.000 0.880 121 K CB 1.516 34.016 32.500 0.000 0.000 1.552 121 K HN 0.363 nan 8.250 nan 0.000 0.404 122 K N -0.178 120.222 120.400 0.000 0.000 2.366 122 K HA 0.713 5.033 4.320 -0.000 0.000 0.312 122 K C -1.236 175.364 176.600 -0.000 0.000 0.967 122 K CA -0.494 55.793 56.287 -0.000 0.000 0.868 122 K CB 0.729 33.229 32.500 -0.000 0.000 3.506 122 K HN 0.617 nan 8.250 nan 0.000 1.211 123 A N 2.420 125.240 122.820 -0.000 0.000 2.500 123 A HA 0.496 4.816 4.320 -0.000 0.000 0.288 123 A C -2.082 175.502 177.584 -0.000 0.000 1.045 123 A CA -0.903 51.134 52.037 -0.000 0.000 0.830 123 A CB 0.296 19.296 19.000 -0.000 0.000 1.337 123 A HN 0.479 nan 8.150 nan 0.000 0.400 124 P HA 0.109 nan 4.420 nan 0.000 0.323 124 P C -0.171 177.129 177.300 -0.000 0.000 1.435 124 P CA -0.308 62.791 63.100 -0.000 0.000 0.853 124 P CB -0.033 31.667 31.700 -0.000 0.000 2.066 125 R N 0.718 121.218 120.500 -0.000 0.000 1.994 125 R HA 0.141 4.481 4.340 -0.000 0.000 0.152 125 R C 0.745 177.045 176.300 -0.000 0.000 0.350 125 R CA 1.065 57.164 56.100 -0.000 0.000 0.396 125 R CB -2.006 28.294 30.300 -0.000 0.000 1.679 125 R HN 0.635 nan 8.270 nan 0.000 0.563 126 K N 0.000 120.400 120.400 -0.000 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 nan 56.287 nan 0.000 0.838 126 K CB 0.000 nan 32.500 nan 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543