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 3f1e_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.640 176.600 0.067 0.000 1.382 2 E CA 0.000 56.412 56.400 0.021 0.000 0.976 2 E CB 0.000 29.721 29.700 0.034 0.000 0.812 3 Q N -0.345 119.531 119.800 0.126 0.000 2.237 3 Q HA 0.441 4.781 4.340 0.000 0.000 0.219 3 Q C -1.155 175.066 176.000 0.367 0.000 0.999 3 Q CA -0.260 55.702 55.803 0.264 0.000 0.959 3 Q CB 0.860 29.720 28.738 0.203 0.000 1.173 3 Q HN 0.162 nan 8.270 nan 0.000 0.527 4 Y N -0.711 119.706 120.300 0.194 0.000 2.576 4 Y HA 0.527 5.077 4.550 0.000 0.000 0.346 4 Y C -1.169 174.918 175.900 0.313 0.000 1.018 4 Y CA -1.030 57.200 58.100 0.217 0.000 1.050 4 Y CB 1.556 40.088 38.460 0.120 0.000 1.280 4 Y HN 0.569 nan 8.280 nan 0.000 0.474 5 Y N -0.365 120.094 120.300 0.265 0.000 2.592 5 Y HA 0.746 5.296 4.550 0.000 0.000 0.334 5 Y C -0.991 174.972 175.900 0.105 0.000 1.136 5 Y CA -0.863 57.356 58.100 0.200 0.000 1.042 5 Y CB 2.321 40.940 38.460 0.265 0.000 1.325 5 Y HN 0.748 nan 8.280 nan 0.000 0.457 6 G N 1.782 109.951 108.800 -1.053 0.000 2.755 6 G HA2 0.479 4.439 3.960 0.000 0.000 0.297 6 G HA3 0.479 4.439 3.960 0.000 0.000 0.297 6 G C -1.872 172.475 174.900 -0.922 0.000 1.441 6 G CA -0.912 43.729 45.100 -0.765 0.000 0.964 6 G HN 0.544 nan 8.290 nan 0.000 0.540 7 T N 0.932 115.179 114.554 -0.512 0.000 2.743 7 T HA 0.634 4.984 4.350 0.000 0.000 0.292 7 T C 0.565 175.170 174.700 -0.159 0.000 0.972 7 T CA -0.090 61.844 62.100 -0.277 0.000 0.967 7 T CB 1.555 70.388 68.868 -0.058 0.000 0.926 7 T HN 0.861 nan 8.240 nan 0.000 0.459 8 G N 2.915 111.631 108.800 -0.140 0.000 2.388 8 G HA2 0.701 4.661 3.960 0.000 0.000 0.330 8 G HA3 0.701 4.661 3.960 0.000 0.000 0.330 8 G C -0.611 174.263 174.900 -0.043 0.000 1.142 8 G CA -0.845 44.207 45.100 -0.081 0.000 0.908 8 G HN 0.592 nan 8.290 nan 0.000 0.473 9 R N 0.537 121.023 120.500 -0.023 0.000 2.836 9 R HA 0.789 5.129 4.340 0.000 0.000 0.269 9 R C -1.017 175.282 176.300 -0.002 0.000 1.010 9 R CA -1.079 55.016 56.100 -0.007 0.000 0.930 9 R CB 2.465 32.764 30.300 -0.002 0.000 1.218 9 R HN 0.405 nan 8.270 nan 0.000 0.473 10 R N 1.659 122.162 120.500 0.005 0.000 4.200 10 R HA 0.036 4.376 4.340 0.000 0.000 0.288 10 R C -1.578 174.729 176.300 0.011 0.000 1.035 10 R CA -0.512 55.591 56.100 0.005 0.000 1.305 10 R CB 0.577 30.878 30.300 0.002 0.000 1.269 10 R HN 0.789 nan 8.270 nan 0.000 0.508 11 K N 3.778 124.184 120.400 0.010 0.000 3.419 11 K HA -0.226 4.094 4.320 0.000 0.000 0.272 11 K C -0.056 176.555 176.600 0.018 0.000 0.973 11 K CA 1.113 57.408 56.287 0.013 0.000 0.749 11 K CB -0.553 31.954 32.500 0.012 0.000 1.403 11 K HN 0.829 nan 8.250 nan 0.000 0.456 12 E N -4.136 116.074 120.200 0.017 0.000 3.870 12 E HA -0.278 4.072 4.350 0.000 0.000 0.329 12 E C 0.162 176.778 176.600 0.026 0.000 0.702 12 E CA 1.842 58.255 56.400 0.021 0.000 1.174 12 E CB -1.427 28.286 29.700 0.022 0.000 1.619 12 E HN 0.711 nan 8.360 nan 0.000 0.441 13 A N 1.201 124.037 122.820 0.028 0.000 2.328 13 A HA 0.547 4.867 4.320 0.000 0.000 0.284 13 A C 0.246 177.846 177.584 0.026 0.000 1.160 13 A CA -0.083 51.975 52.037 0.036 0.000 0.818 13 A CB 1.022 20.049 19.000 0.045 0.000 1.087 13 A HN 0.027 nan 8.150 nan 0.000 0.504 14 V N 0.691 120.621 119.914 0.027 0.000 2.971 14 V HA 0.797 4.917 4.120 0.000 0.000 0.309 14 V C -0.008 176.086 176.094 0.000 0.000 1.130 14 V CA -0.263 62.044 62.300 0.011 0.000 0.964 14 V CB 1.839 33.672 31.823 0.016 0.000 1.029 14 V HN 1.409 nan 8.190 nan 0.000 0.427 15 A N 3.381 126.183 122.820 -0.030 0.000 2.374 15 A HA 0.806 5.126 4.320 0.000 0.000 0.305 15 A C -0.561 176.947 177.584 -0.126 0.000 1.053 15 A CA -0.768 51.226 52.037 -0.071 0.000 0.726 15 A CB 1.444 20.401 19.000 -0.072 0.000 1.229 15 A HN 0.778 nan 8.150 nan 0.000 0.431 16 R N 1.865 122.258 120.500 -0.179 0.000 2.230 16 R HA 0.420 4.760 4.340 0.000 0.000 0.337 16 R C -1.123 174.815 176.300 -0.603 0.000 1.063 16 R CA -0.315 55.636 56.100 -0.248 0.000 0.935 16 R CB 1.242 31.350 30.300 -0.321 0.000 1.121 16 R HN 0.439 nan 8.270 nan 0.000 0.486 17 V N 5.857 125.467 119.914 -0.506 0.000 2.334 17 V HA 0.248 4.368 4.120 0.000 0.000 0.267 17 V C -0.290 175.709 176.094 -0.158 0.000 1.040 17 V CA -0.290 61.771 62.300 -0.398 0.000 0.866 17 V CB 0.360 32.010 31.823 -0.290 0.000 1.019 17 V HN 0.563 nan 8.190 nan 0.000 0.468 18 F N 5.640 125.709 119.950 0.199 0.000 2.334 18 F HA 0.486 5.013 4.527 0.000 0.000 0.367 18 F C 0.261 176.180 175.800 0.198 0.000 1.115 18 F CA -0.591 57.564 58.000 0.258 0.000 1.116 18 F CB 0.804 39.951 39.000 0.246 0.000 1.230 18 F HN 0.225 nan 8.300 nan 0.000 0.484 19 L N 4.979 126.420 121.223 0.365 0.000 2.326 19 L HA 0.572 4.912 4.340 0.000 0.000 0.278 19 L C -0.172 176.875 176.870 0.295 0.000 1.092 19 L CA -0.420 54.572 54.840 0.254 0.000 0.810 19 L CB 1.165 43.270 42.059 0.076 0.000 1.153 19 L HN 0.619 nan 8.230 nan 0.000 0.439 20 R N 3.457 124.085 120.500 0.214 0.000 2.522 20 R HA 0.353 4.693 4.340 0.000 0.000 0.283 20 R C -2.676 173.562 176.300 -0.103 0.000 1.074 20 R CA -1.968 54.188 56.100 0.094 0.000 0.925 20 R CB 1.850 32.203 30.300 0.088 0.000 1.205 20 R HN 0.282 nan 8.270 nan 0.000 0.436 21 P HA 0.082 nan 4.420 nan 0.000 0.265 21 P C 0.107 177.205 177.300 -0.335 0.000 1.187 21 P CA 0.423 63.173 63.100 -0.584 0.000 0.766 21 P CB 0.890 32.340 31.700 -0.417 0.000 0.820 22 G N 2.222 110.813 108.800 -0.349 0.000 2.591 22 G HA2 -0.010 3.950 3.960 0.000 0.000 0.104 22 G HA3 -0.010 3.950 3.960 0.000 0.000 0.104 22 G C -0.385 174.440 174.900 -0.126 0.000 1.097 22 G CA -0.344 44.650 45.100 -0.177 0.000 1.076 22 G HN 0.497 nan 8.290 nan 0.000 0.485 23 N N -0.323 118.341 118.700 -0.061 0.000 2.525 23 N HA 0.454 5.194 4.740 0.000 0.000 0.270 23 N C 1.494 177.010 175.510 0.010 0.000 1.324 23 N CA 0.167 53.204 53.050 -0.022 0.000 0.849 23 N CB 0.284 38.767 38.487 -0.006 0.000 1.130 23 N HN 0.712 nan 8.380 nan 0.000 0.417 24 G N -0.826 107.992 108.800 0.030 0.000 3.044 24 G HA2 -0.034 3.926 3.960 0.000 0.000 0.223 24 G HA3 -0.034 3.926 3.960 0.000 0.000 0.223 24 G C 0.021 174.956 174.900 0.058 0.000 1.123 24 G CA -0.316 44.814 45.100 0.050 0.000 0.765 24 G HN 0.235 nan 8.290 nan 0.000 0.546 25 K N 1.761 122.192 120.400 0.052 0.000 2.320 25 K HA 0.121 4.441 4.320 0.000 0.000 0.269 25 K C -0.702 175.945 176.600 0.078 0.000 1.182 25 K CA 0.084 56.410 56.287 0.065 0.000 1.190 25 K CB -0.092 32.434 32.500 0.045 0.000 0.850 25 K HN -0.027 nan 8.250 nan 0.000 0.467 26 V N 3.512 123.488 119.914 0.104 0.000 2.667 26 V HA 0.424 4.544 4.120 0.000 0.000 0.308 26 V C -0.225 175.976 176.094 0.179 0.000 1.048 26 V CA -0.611 61.745 62.300 0.093 0.000 0.928 26 V CB 2.195 33.994 31.823 -0.040 0.000 1.004 26 V HN 0.815 nan 8.190 nan 0.000 0.444 27 T N 2.312 116.981 114.554 0.192 0.000 3.705 27 T HA 0.279 4.629 4.350 0.000 0.000 0.342 27 T C -1.019 173.829 174.700 0.246 0.000 1.043 27 T CA -0.372 61.870 62.100 0.237 0.000 1.071 27 T CB 1.334 70.322 68.868 0.199 0.000 1.124 27 T HN 0.354 nan 8.240 nan 0.000 0.467 28 V N 4.889 124.919 119.914 0.194 0.000 2.333 28 V HA 0.396 4.516 4.120 0.000 0.000 0.274 28 V C 0.454 176.492 176.094 -0.093 0.000 1.028 28 V CA -0.949 61.397 62.300 0.077 0.000 0.851 28 V CB 0.595 32.541 31.823 0.205 0.000 1.000 28 V HN 1.020 nan 8.190 nan 0.000 0.456 29 N N 4.107 122.772 118.700 -0.059 0.000 2.714 29 N HA -0.178 4.562 4.740 0.000 0.000 0.253 29 N C 0.691 176.183 175.510 -0.030 0.000 1.024 29 N CA 1.426 54.435 53.050 -0.069 0.000 0.726 29 N CB -0.900 37.465 38.487 -0.204 0.000 0.908 29 N HN 1.566 nan 8.380 nan 0.000 0.542 30 G N -0.196 108.680 108.800 0.125 0.000 2.697 30 G HA2 -0.213 3.747 3.960 0.000 0.000 0.240 30 G HA3 -0.213 3.747 3.960 0.000 0.000 0.240 30 G C -0.709 174.193 174.900 0.003 0.000 1.346 30 G CA 0.409 45.547 45.100 0.063 0.000 0.887 30 G HN 0.681 nan 8.290 nan 0.000 0.569 31 Q N -1.104 118.695 119.800 -0.000 0.000 3.239 31 Q HA -0.128 4.212 4.340 0.000 0.000 0.025 31 Q C -0.292 175.747 176.000 0.065 0.000 1.712 31 Q CA 1.177 56.981 55.803 0.003 0.000 0.239 31 Q CB -0.242 28.455 28.738 -0.069 0.000 0.585 31 Q HN 0.988 nan 8.270 nan 0.000 0.322 32 D N 0.841 121.289 120.400 0.081 0.000 2.424 32 D HA 0.069 4.709 4.640 0.000 0.000 0.244 32 D C 0.909 177.329 176.300 0.199 0.000 1.134 32 D CA 0.017 54.096 54.000 0.132 0.000 0.881 32 D CB 0.303 41.159 40.800 0.094 0.000 1.191 32 D HN 0.411 nan 8.370 nan 0.000 0.445 33 F N 4.404 124.437 119.950 0.139 0.000 2.065 33 F HA -0.240 4.287 4.527 0.000 0.000 0.298 33 F C 1.358 177.317 175.800 0.265 0.000 1.112 33 F CA 1.445 59.588 58.000 0.239 0.000 1.212 33 F CB -0.458 38.687 39.000 0.241 0.000 0.975 33 F HN 0.336 nan 8.300 nan 0.000 0.476 34 N N 0.525 119.213 118.700 -0.020 0.000 2.601 34 N HA -0.019 4.721 4.740 0.000 0.000 0.201 34 N C 1.108 176.575 175.510 -0.072 0.000 1.355 34 N CA 0.944 53.908 53.050 -0.143 0.000 0.880 34 N CB -0.174 38.313 38.487 0.000 0.000 1.071 34 N HN 0.632 nan 8.380 nan 0.000 0.454 35 E N -1.290 118.881 120.200 -0.049 0.000 2.684 35 E HA 0.005 4.355 4.350 0.000 0.000 0.204 35 E C 0.835 177.395 176.600 -0.067 0.000 0.900 35 E CA -0.130 56.252 56.400 -0.029 0.000 1.481 35 E CB -0.716 28.993 29.700 0.015 0.000 1.468 35 E HN 0.199 nan 8.360 nan 0.000 0.778 36 Y N 0.388 120.515 120.300 -0.289 0.000 2.680 36 Y HA 0.223 4.773 4.550 0.000 0.000 0.303 36 Y C -0.339 175.001 175.900 -0.933 0.000 1.166 36 Y CA 0.559 58.322 58.100 -0.561 0.000 1.344 36 Y CB -0.087 37.985 38.460 -0.647 0.000 1.002 36 Y HN 0.072 nan 8.280 nan 0.000 0.537 37 F N 0.303 120.123 119.950 -0.216 0.000 2.556 37 F HA 0.209 4.736 4.527 0.000 0.000 0.384 37 F C 0.044 175.713 175.800 -0.217 0.000 1.493 37 F CA -0.707 57.117 58.000 -0.293 0.000 1.119 37 F CB -0.077 38.704 39.000 -0.365 0.000 1.280 37 F HN -0.188 nan 8.300 nan 0.000 0.525 38 Q N 1.332 121.097 119.800 -0.059 0.000 2.307 38 Q HA 0.451 4.791 4.340 0.000 0.000 0.261 38 Q C 0.995 176.976 176.000 -0.031 0.000 1.051 38 Q CA 0.768 56.545 55.803 -0.043 0.000 0.911 38 Q CB 0.848 29.560 28.738 -0.043 0.000 1.227 38 Q HN 0.751 nan 8.270 nan 0.000 0.418 39 G N 4.014 112.799 108.800 -0.025 0.000 2.140 39 G HA2 -0.190 3.770 3.960 0.000 0.000 0.211 39 G HA3 -0.190 3.770 3.960 0.000 0.000 0.211 39 G C -0.468 174.421 174.900 -0.019 0.000 1.013 39 G CA 0.046 45.134 45.100 -0.020 0.000 0.705 39 G HN 0.557 nan 8.290 nan 0.000 0.508 40 L N -0.034 121.178 121.223 -0.019 0.000 2.404 40 L HA 0.444 4.784 4.340 0.000 0.000 0.272 40 L C 1.473 178.319 176.870 -0.041 0.000 0.980 40 L CA -1.351 53.476 54.840 -0.022 0.000 0.836 40 L CB 1.876 43.933 42.059 -0.004 0.000 1.238 40 L HN -0.093 nan 8.230 nan 0.000 0.408 41 V N 0.868 120.760 119.914 -0.036 0.000 2.970 41 V HA -0.077 4.043 4.120 0.000 0.000 0.260 41 V C 2.266 178.330 176.094 -0.049 0.000 1.100 41 V CA 0.895 63.173 62.300 -0.037 0.000 1.122 41 V CB -0.809 30.999 31.823 -0.025 0.000 0.721 41 V HN 0.757 nan 8.190 nan 0.000 0.483 42 R N 0.771 121.232 120.500 -0.064 0.000 2.241 42 R HA -0.020 4.320 4.340 0.000 0.000 0.224 42 R C 2.353 178.574 176.300 -0.132 0.000 1.101 42 R CA 1.207 57.256 56.100 -0.084 0.000 0.995 42 R CB -0.892 29.355 30.300 -0.088 0.000 0.870 42 R HN 0.558 nan 8.270 nan 0.000 0.463 43 A N 1.306 124.024 122.820 -0.170 0.000 1.863 43 A HA -0.229 4.091 4.320 0.000 0.000 0.218 43 A C 2.324 179.885 177.584 -0.038 0.000 1.233 43 A CA 2.722 54.605 52.037 -0.258 0.000 0.655 43 A CB -1.158 17.688 19.000 -0.256 0.000 0.839 43 A HN 0.234 nan 8.150 nan 0.000 0.454 44 V N -2.243 117.683 119.914 0.019 0.000 2.688 44 V HA -0.057 4.063 4.120 0.000 0.000 0.256 44 V C 2.459 178.596 176.094 0.071 0.000 1.084 44 V CA 1.971 64.334 62.300 0.104 0.000 1.103 44 V CB -1.677 30.187 31.823 0.067 0.000 0.688 44 V HN 0.732 nan 8.190 nan 0.000 0.480 45 A N 0.794 123.627 122.820 0.022 0.000 1.986 45 A HA -0.068 4.252 4.320 0.000 0.000 0.220 45 A C 2.535 180.136 177.584 0.028 0.000 1.171 45 A CA 2.585 54.632 52.037 0.018 0.000 0.640 45 A CB -1.053 17.940 19.000 -0.013 0.000 0.811 45 A HN 1.082 nan 8.150 nan 0.000 0.451 46 A N -0.762 122.066 122.820 0.012 0.000 1.902 46 A HA 0.034 4.354 4.320 0.000 0.000 0.217 46 A C 1.571 179.138 177.584 -0.029 0.000 1.181 46 A CA 1.512 53.540 52.037 -0.015 0.000 0.623 46 A CB -0.424 18.549 19.000 -0.044 0.000 0.818 46 A HN 0.420 nan 8.150 nan 0.000 0.443 47 L N 0.182 121.395 121.223 -0.016 0.000 2.660 47 L HA 0.135 4.475 4.340 0.000 0.000 0.238 47 L C 1.690 178.547 176.870 -0.021 0.000 1.161 47 L CA 0.756 55.564 54.840 -0.053 0.000 0.937 47 L CB -0.554 41.483 42.059 -0.036 0.000 1.122 47 L HN 0.376 nan 8.230 nan 0.000 0.435 48 E N 0.878 121.093 120.200 0.024 0.000 2.106 48 E HA -0.112 4.238 4.350 0.000 0.000 0.192 48 E C -0.553 176.037 176.600 -0.017 0.000 0.984 48 E CA 1.134 57.577 56.400 0.071 0.000 0.806 48 E CB -0.696 29.115 29.700 0.185 0.000 0.750 48 E HN 0.293 nan 8.360 nan 0.000 0.458 49 P HA -0.137 nan 4.420 nan 0.000 0.217 49 P C 1.304 178.432 177.300 -0.287 0.000 1.150 49 P CA 1.093 63.902 63.100 -0.484 0.000 0.832 49 P CB -0.036 31.375 31.700 -0.482 0.000 0.787 50 L N -0.714 120.395 121.223 -0.190 0.000 2.131 50 L HA -0.081 4.259 4.340 0.000 0.000 0.210 50 L C 2.905 179.722 176.870 -0.088 0.000 1.092 50 L CA 1.353 56.103 54.840 -0.149 0.000 0.759 50 L CB -0.740 41.244 42.059 -0.124 0.000 0.903 50 L HN -0.107 nan 8.230 nan 0.000 0.435 51 R N 0.103 120.566 120.500 -0.063 0.000 2.153 51 R HA 0.051 4.391 4.340 0.000 0.000 0.218 51 R C 1.964 178.241 176.300 -0.038 0.000 1.072 51 R CA 0.891 56.974 56.100 -0.027 0.000 0.990 51 R CB -0.184 30.118 30.300 0.003 0.000 0.889 51 R HN 0.266 nan 8.270 nan 0.000 0.452 52 A N 0.883 123.657 122.820 -0.077 0.000 2.276 52 A HA 0.055 4.375 4.320 0.000 0.000 0.212 52 A C 1.353 178.866 177.584 -0.118 0.000 1.230 52 A CA 0.579 52.564 52.037 -0.086 0.000 0.844 52 A CB 0.013 18.933 19.000 -0.134 0.000 0.860 52 A HN 0.223 nan 8.150 nan 0.000 0.486 53 V N -6.304 113.554 119.914 -0.094 0.000 3.686 53 V HA 0.220 4.340 4.120 0.000 0.000 0.299 53 V C 0.188 176.275 176.094 -0.013 0.000 1.607 53 V CA 0.397 62.654 62.300 -0.072 0.000 1.172 53 V CB -0.375 31.451 31.823 0.005 0.000 0.972 53 V HN 0.264 nan 8.190 nan 0.000 0.442 54 D N 1.308 121.699 120.400 -0.015 0.000 2.593 54 D HA -0.258 4.382 4.640 0.000 0.000 0.176 54 D C 1.302 177.626 176.300 0.039 0.000 1.580 54 D CA 2.085 56.094 54.000 0.015 0.000 1.831 54 D CB -1.572 39.245 40.800 0.028 0.000 1.384 54 D HN 1.097 nan 8.370 nan 0.000 0.479 55 A N 0.835 123.685 122.820 0.051 0.000 2.190 55 A HA 0.276 4.596 4.320 0.000 0.000 0.226 55 A C 1.906 179.536 177.584 0.078 0.000 1.402 55 A CA 0.434 52.540 52.037 0.116 0.000 1.288 55 A CB -0.840 18.218 19.000 0.096 0.000 0.833 55 A HN 0.415 nan 8.150 nan 0.000 0.564 56 L N -1.596 119.651 121.223 0.041 0.000 2.270 56 L HA 0.139 4.479 4.340 0.000 0.000 0.210 56 L C 2.049 178.954 176.870 0.058 0.000 1.104 56 L CA 1.304 56.161 54.840 0.028 0.000 0.804 56 L CB 0.082 42.148 42.059 0.012 0.000 0.937 56 L HN 0.444 nan 8.230 nan 0.000 0.450 57 G N -1.437 107.402 108.800 0.065 0.000 3.020 57 G HA2 -0.038 3.922 3.960 0.000 0.000 0.217 57 G HA3 -0.038 3.922 3.960 0.000 0.000 0.217 57 G C 1.459 176.388 174.900 0.047 0.000 1.144 57 G CA -0.267 44.864 45.100 0.053 0.000 0.760 57 G HN 0.187 nan 8.290 nan 0.000 0.548 58 R N -0.655 119.897 120.500 0.087 0.000 2.432 58 R HA 0.356 4.696 4.340 0.000 0.000 0.260 58 R C -0.872 175.363 176.300 -0.108 0.000 0.935 58 R CA -0.243 55.865 56.100 0.013 0.000 1.080 58 R CB 0.077 30.403 30.300 0.043 0.000 1.155 58 R HN 0.164 nan 8.270 nan 0.000 0.531 59 F N 0.655 120.554 119.950 -0.084 0.000 2.536 59 F HA 0.318 4.845 4.527 0.000 0.000 0.322 59 F C -0.164 175.589 175.800 -0.078 0.000 1.144 59 F CA -1.035 56.895 58.000 -0.117 0.000 0.924 59 F CB 1.595 40.483 39.000 -0.187 0.000 1.181 59 F HN -0.142 nan 8.300 nan 0.000 0.438 60 D N 1.944 122.376 120.400 0.054 0.000 2.398 60 D HA 0.687 5.327 4.640 0.000 0.000 0.247 60 D C -0.632 175.738 176.300 0.116 0.000 1.227 60 D CA 0.015 54.055 54.000 0.066 0.000 0.980 60 D CB 1.479 42.298 40.800 0.033 0.000 1.106 60 D HN 0.608 nan 8.370 nan 0.000 0.493 61 A N 0.789 123.681 122.820 0.119 0.000 2.511 61 A HA 0.248 4.568 4.320 0.000 0.000 0.292 61 A C -1.866 175.855 177.584 0.228 0.000 1.045 61 A CA -0.720 51.407 52.037 0.150 0.000 0.870 61 A CB 0.428 19.457 19.000 0.047 0.000 1.361 61 A HN 0.368 nan 8.150 nan 0.000 0.396 62 Y N 4.064 124.464 120.300 0.166 0.000 2.454 62 Y HA 0.640 5.190 4.550 0.000 0.000 0.345 62 Y C -0.700 175.290 175.900 0.151 0.000 0.970 62 Y CA -1.401 56.822 58.100 0.205 0.000 1.204 62 Y CB 0.277 38.928 38.460 0.318 0.000 1.122 62 Y HN 0.526 nan 8.280 nan 0.000 0.514 63 I N 4.158 124.664 120.570 -0.106 0.000 2.525 63 I HA 0.481 4.651 4.170 0.000 0.000 0.301 63 I C 0.035 175.913 176.117 -0.398 0.000 0.992 63 I CA -0.477 60.652 61.300 -0.285 0.000 1.162 63 I CB 1.988 39.922 38.000 -0.111 0.000 1.332 63 I HN 0.444 nan 8.210 nan 0.000 0.458 64 T N 4.082 118.407 114.554 -0.381 0.000 3.209 64 T HA 0.320 4.670 4.350 0.000 0.000 0.366 64 T C -0.815 173.806 174.700 -0.133 0.000 1.293 64 T CA -0.295 61.648 62.100 -0.261 0.000 1.417 64 T CB 0.699 69.414 68.868 -0.254 0.000 1.013 64 T HN 0.415 nan 8.240 nan 0.000 0.572 65 V N 3.401 123.283 119.914 -0.053 0.000 2.439 65 V HA 0.884 5.004 4.120 0.000 0.000 0.282 65 V C -0.573 175.546 176.094 0.041 0.000 1.039 65 V CA -0.337 61.974 62.300 0.019 0.000 0.913 65 V CB 1.461 33.349 31.823 0.109 0.000 0.983 65 V HN 0.636 nan 8.190 nan 0.000 0.460 66 R N 3.647 124.171 120.500 0.039 0.000 2.668 66 R HA 0.782 5.122 4.340 0.000 0.000 0.272 66 R C -0.392 175.936 176.300 0.048 0.000 1.019 66 R CA 0.307 56.434 56.100 0.046 0.000 0.894 66 R CB 1.729 32.045 30.300 0.026 0.000 1.228 66 R HN 1.660 nan 8.270 nan 0.000 0.460 67 G N 0.660 109.492 108.800 0.053 0.000 2.690 67 G HA2 0.404 4.364 3.960 0.000 0.000 0.686 67 G HA3 0.404 4.364 3.960 0.000 0.000 0.686 67 G C 0.227 175.159 174.900 0.054 0.000 1.277 67 G CA -0.130 44.998 45.100 0.046 0.000 0.799 67 G HN 1.557 nan 8.290 nan 0.000 0.613 68 G N -0.627 108.200 108.800 0.044 0.000 2.804 68 G HA2 0.472 4.432 3.960 0.000 0.000 0.230 68 G HA3 0.472 4.432 3.960 0.000 0.000 0.230 68 G C 1.127 176.059 174.900 0.052 0.000 1.386 68 G CA 0.791 45.916 45.100 0.043 0.000 0.875 68 G HN 2.557 nan 8.290 nan 0.000 0.557 69 G N -1.143 107.685 108.800 0.046 0.000 2.547 69 G HA2 0.559 4.519 3.960 0.000 0.000 0.291 69 G HA3 0.559 4.519 3.960 0.000 0.000 0.291 69 G C 0.898 175.835 174.900 0.062 0.000 1.211 69 G CA 0.683 45.811 45.100 0.046 0.000 0.950 69 G HN 0.909 nan 8.290 nan 0.000 0.504 70 K N 0.005 120.438 120.400 0.055 0.000 1.977 70 K HA -0.171 4.149 4.320 0.000 0.000 0.218 70 K C 2.814 179.465 176.600 0.084 0.000 1.051 70 K CA 2.182 58.515 56.287 0.077 0.000 0.953 70 K CB -0.712 31.806 32.500 0.029 0.000 0.727 70 K HN 0.406 nan 8.250 nan 0.000 0.445 71 S N -0.719 115.001 115.700 0.033 0.000 2.402 71 S HA -0.140 4.330 4.470 0.000 0.000 0.233 71 S C 1.996 176.596 174.600 0.001 0.000 1.030 71 S CA 1.713 59.911 58.200 -0.004 0.000 1.003 71 S CB -0.838 62.355 63.200 -0.013 0.000 0.813 71 S HN 0.556 nan 8.310 nan 0.000 0.477 72 G N 0.203 109.017 108.800 0.022 0.000 2.432 72 G HA2 -0.170 3.790 3.960 0.000 0.000 0.219 72 G HA3 -0.170 3.790 3.960 0.000 0.000 0.219 72 G C 1.425 176.347 174.900 0.036 0.000 1.135 72 G CA 0.689 45.802 45.100 0.023 0.000 0.767 72 G HN 0.630 nan 8.290 nan 0.000 0.550 73 Q N -0.364 119.481 119.800 0.074 0.000 2.084 73 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 73 Q C 2.515 178.558 176.000 0.071 0.000 0.978 73 Q CA 1.016 56.888 55.803 0.115 0.000 0.844 73 Q CB -0.198 28.685 28.738 0.242 0.000 0.898 73 Q HN 0.473 nan 8.270 nan 0.000 0.426 74 I N 1.376 121.949 120.570 0.005 0.000 2.264 74 I HA -0.278 3.892 4.170 0.000 0.000 0.248 74 I C 1.830 177.922 176.117 -0.042 0.000 1.111 74 I CA 1.393 62.640 61.300 -0.088 0.000 1.382 74 I CB -0.399 37.479 38.000 -0.203 0.000 1.060 74 I HN 0.121 nan 8.210 nan 0.000 0.418 75 D N 0.529 120.916 120.400 -0.023 0.000 2.097 75 D HA -0.139 4.501 4.640 0.000 0.000 0.195 75 D C 2.324 178.619 176.300 -0.008 0.000 0.989 75 D CA 1.669 55.661 54.000 -0.014 0.000 0.827 75 D CB -0.148 40.646 40.800 -0.011 0.000 0.966 75 D HN 0.353 nan 8.370 nan 0.000 0.456 76 A N 0.939 123.759 122.820 -0.001 0.000 1.877 76 A HA -0.160 4.160 4.320 0.000 0.000 0.216 76 A C 2.428 179.995 177.584 -0.027 0.000 1.186 76 A CA 1.008 53.040 52.037 -0.008 0.000 0.620 76 A CB -0.783 18.221 19.000 0.007 0.000 0.822 76 A HN 0.200 nan 8.150 nan 0.000 0.443 77 I N -0.417 120.142 120.570 -0.018 0.000 2.127 77 I HA -0.320 3.850 4.170 0.000 0.000 0.241 77 I C 2.579 178.659 176.117 -0.061 0.000 1.075 77 I CA 2.033 63.306 61.300 -0.045 0.000 1.334 77 I CB -0.323 37.666 38.000 -0.018 0.000 1.040 77 I HN 0.410 nan 8.210 nan 0.000 0.405 78 K N 0.974 121.353 120.400 -0.035 0.000 2.089 78 K HA -0.250 4.070 4.320 0.000 0.000 0.210 78 K C 2.248 178.852 176.600 0.007 0.000 1.048 78 K CA 1.605 57.889 56.287 -0.005 0.000 0.926 78 K CB -0.155 32.367 32.500 0.037 0.000 0.714 78 K HN 0.274 nan 8.250 nan 0.000 0.448 79 L N 0.555 121.777 121.223 -0.001 0.000 2.056 79 L HA -0.077 4.263 4.340 0.000 0.000 0.207 79 L C 2.235 179.068 176.870 -0.063 0.000 1.078 79 L CA 2.098 56.935 54.840 -0.005 0.000 0.749 79 L CB -1.422 40.633 42.059 -0.008 0.000 0.901 79 L HN 0.445 nan 8.230 nan 0.000 0.433 80 G N 0.689 109.427 108.800 -0.103 0.000 2.545 80 G HA2 -0.312 3.648 3.960 0.000 0.000 0.217 80 G HA3 -0.312 3.648 3.960 0.000 0.000 0.217 80 G C 1.628 176.412 174.900 -0.192 0.000 1.218 80 G CA 1.194 46.184 45.100 -0.184 0.000 0.787 80 G HN 0.412 nan 8.290 nan 0.000 0.571 81 I N 1.594 122.066 120.570 -0.165 0.000 2.145 81 I HA -0.298 3.872 4.170 0.000 0.000 0.244 81 I C 3.348 179.369 176.117 -0.159 0.000 1.075 81 I CA 1.231 62.431 61.300 -0.168 0.000 1.332 81 I CB -0.363 37.535 38.000 -0.169 0.000 1.033 81 I HN 0.279 nan 8.210 nan 0.000 0.410 82 A N 0.928 123.668 122.820 -0.133 0.000 1.908 82 A HA -0.239 4.081 4.320 0.000 0.000 0.218 82 A C 2.364 179.894 177.584 -0.090 0.000 1.181 82 A CA 1.769 53.728 52.037 -0.129 0.000 0.627 82 A CB -0.625 18.340 19.000 -0.058 0.000 0.818 82 A HN 0.393 nan 8.150 nan 0.000 0.445 83 R N -0.515 119.935 120.500 -0.083 0.000 2.115 83 R HA 0.020 4.360 4.340 0.000 0.000 0.230 83 R C 2.467 178.735 176.300 -0.054 0.000 1.111 83 R CA 0.971 57.030 56.100 -0.068 0.000 0.976 83 R CB -0.483 29.759 30.300 -0.097 0.000 0.870 83 R HN 0.514 nan 8.270 nan 0.000 0.445 84 A N 2.239 125.013 122.820 -0.076 0.000 1.835 84 A HA -0.172 4.148 4.320 0.000 0.000 0.215 84 A C 2.154 179.824 177.584 0.143 0.000 1.199 84 A CA 1.687 53.737 52.037 0.021 0.000 0.615 84 A CB -0.618 18.373 19.000 -0.015 0.000 0.838 84 A HN 0.326 nan 8.150 nan 0.000 0.444 85 L N -1.830 119.396 121.223 0.004 0.000 2.551 85 L HA 0.159 4.499 4.340 0.000 0.000 0.228 85 L C 1.782 178.636 176.870 -0.028 0.000 1.153 85 L CA 1.338 56.166 54.840 -0.020 0.000 0.851 85 L CB -0.595 41.251 42.059 -0.356 0.000 0.959 85 L HN 0.086 nan 8.230 nan 0.000 0.451 86 V N -0.603 119.306 119.914 -0.009 0.000 3.354 86 V HA -0.069 4.051 4.120 0.000 0.000 0.258 86 V C 2.431 178.526 176.094 0.002 0.000 1.159 86 V CA 1.294 63.594 62.300 0.000 0.000 1.125 86 V CB 0.189 32.024 31.823 0.019 0.000 0.774 86 V HN 0.788 nan 8.190 nan 0.000 0.464 87 Q N 0.085 119.899 119.800 0.023 0.000 1.941 87 Q HA -0.244 4.096 4.340 0.000 0.000 0.201 87 Q C 1.296 177.266 176.000 -0.049 0.000 0.982 87 Q CA 1.902 57.707 55.803 0.003 0.000 0.839 87 Q CB -0.399 28.363 28.738 0.041 0.000 0.904 87 Q HN 0.713 nan 8.270 nan 0.000 0.427 88 Y N 1.550 121.718 120.300 -0.221 0.000 3.007 88 Y HA 0.133 4.683 4.550 0.000 0.000 0.390 88 Y C -0.735 175.023 175.900 -0.237 0.000 1.065 88 Y CA -0.131 57.720 58.100 -0.415 0.000 1.845 88 Y CB -0.184 37.517 38.460 -1.266 0.000 1.828 88 Y HN 0.231 nan 8.280 nan 0.000 0.458 89 N N 1.275 119.938 118.700 -0.060 0.000 3.719 89 N HA -0.017 4.723 4.740 0.000 0.000 0.126 89 N C -2.620 172.855 175.510 -0.059 0.000 1.099 89 N CA -0.185 52.773 53.050 -0.154 0.000 2.167 89 N CB 0.494 38.623 38.487 -0.596 0.000 1.595 89 N HN 0.171 nan 8.380 nan 0.000 0.734 90 P HA -0.080 nan 4.420 nan 0.000 0.231 90 P C 0.477 177.825 177.300 0.081 0.000 1.158 90 P CA 1.074 64.186 63.100 0.022 0.000 0.763 90 P CB 0.258 31.952 31.700 -0.010 0.000 0.805 91 D N -2.021 118.467 120.400 0.145 0.000 2.348 91 D HA -0.106 4.534 4.640 0.000 0.000 0.211 91 D C 1.396 177.867 176.300 0.285 0.000 0.998 91 D CA 0.469 54.586 54.000 0.196 0.000 0.873 91 D CB -0.786 40.135 40.800 0.202 0.000 0.925 91 D HN 0.160 nan 8.370 nan 0.000 0.524 92 Y N 1.482 121.791 120.300 0.015 0.000 2.475 92 Y HA 0.109 4.659 4.550 0.000 0.000 0.289 92 Y C 2.503 178.399 175.900 -0.006 0.000 1.121 92 Y CA -0.289 57.810 58.100 -0.001 0.000 1.257 92 Y CB -0.459 37.992 38.460 -0.015 0.000 1.026 92 Y HN -0.077 nan 8.280 nan 0.000 0.555 93 R N 0.651 121.248 120.500 0.162 0.000 2.117 93 R HA -0.226 4.114 4.340 0.000 0.000 0.243 93 R C 2.244 178.588 176.300 0.073 0.000 1.143 93 R CA 1.375 57.532 56.100 0.094 0.000 0.968 93 R CB -0.326 30.016 30.300 0.069 0.000 0.863 93 R HN 0.275 nan 8.270 nan 0.000 0.444 94 A N 1.416 124.274 122.820 0.064 0.000 1.940 94 A HA -0.194 4.126 4.320 0.000 0.000 0.219 94 A C 1.477 179.079 177.584 0.031 0.000 1.176 94 A CA 1.965 54.026 52.037 0.040 0.000 0.631 94 A CB -0.183 18.835 19.000 0.029 0.000 0.814 94 A HN 0.485 nan 8.150 nan 0.000 0.446 95 K N -1.573 118.837 120.400 0.017 0.000 2.593 95 K HA 0.580 4.900 4.320 0.000 0.000 0.208 95 K C 0.118 176.744 176.600 0.044 0.000 1.051 95 K CA 0.056 56.348 56.287 0.009 0.000 1.111 95 K CB 0.406 32.876 32.500 -0.050 0.000 0.849 95 K HN 0.231 nan 8.250 nan 0.000 0.479 96 L N -0.376 120.899 121.223 0.088 0.000 2.758 96 L HA 0.285 4.625 4.340 0.000 0.000 0.234 96 L C 1.820 178.864 176.870 0.289 0.000 1.049 96 L CA 0.584 55.522 54.840 0.163 0.000 0.908 96 L CB -0.117 41.963 42.059 0.034 0.000 1.362 96 L HN 0.086 nan 8.230 nan 0.000 0.499 97 K N 1.206 121.699 120.400 0.156 0.000 2.001 97 K HA -0.029 4.291 4.320 0.000 0.000 0.208 97 K C -0.783 175.868 176.600 0.086 0.000 1.048 97 K CA 1.825 58.181 56.287 0.116 0.000 0.932 97 K CB -1.449 31.093 32.500 0.069 0.000 0.715 97 K HN 0.069 nan 8.250 nan 0.000 0.437 98 P HA -0.134 nan 4.420 nan 0.000 0.216 98 P C 0.527 177.843 177.300 0.026 0.000 1.150 98 P CA 0.980 64.103 63.100 0.038 0.000 0.843 98 P CB 0.030 31.752 31.700 0.036 0.000 0.787 99 L N -1.702 119.570 121.223 0.080 0.000 2.645 99 L HA 0.251 4.591 4.340 0.000 0.000 0.235 99 L C 0.928 177.649 176.870 -0.247 0.000 1.150 99 L CA 0.579 55.439 54.840 0.033 0.000 0.911 99 L CB -2.019 40.191 42.059 0.253 0.000 1.077 99 L HN 0.097 nan 8.230 nan 0.000 0.438 100 G N 0.126 108.821 108.800 -0.175 0.000 2.686 100 G HA2 -0.291 3.669 3.960 0.000 0.000 0.211 100 G HA3 -0.291 3.669 3.960 0.000 0.000 0.211 100 G C 0.071 174.593 174.900 -0.629 0.000 0.829 100 G CA 0.065 44.983 45.100 -0.303 0.000 0.993 100 G HN 0.344 nan 8.290 nan 0.000 0.330 101 F N 0.249 120.190 119.950 -0.016 0.000 2.706 101 F HA 0.255 4.782 4.527 0.000 0.000 0.370 101 F C 1.466 177.253 175.800 -0.023 0.000 0.828 101 F CA -0.393 57.595 58.000 -0.021 0.000 1.028 101 F CB 0.230 39.219 39.000 -0.019 0.000 0.981 101 F HN 0.331 nan 8.300 nan 0.000 0.617 102 L N 2.544 123.860 121.223 0.155 0.000 2.422 102 L HA 0.414 4.754 4.340 0.000 0.000 0.256 102 L C -0.882 176.010 176.870 0.036 0.000 1.202 102 L CA 0.421 55.309 54.840 0.081 0.000 1.119 102 L CB -0.360 41.741 42.059 0.069 0.000 1.383 102 L HN 0.093 nan 8.230 nan 0.000 0.411 103 T N -0.441 114.126 114.554 0.023 0.000 2.957 103 T HA 0.192 4.542 4.350 0.000 0.000 0.336 103 T C 0.596 175.296 174.700 -0.001 0.000 1.462 103 T CA -0.720 61.383 62.100 0.004 0.000 1.073 103 T CB 2.663 71.526 68.868 -0.008 0.000 1.319 103 T HN 0.248 nan 8.240 nan 0.000 0.485 104 R N 1.049 121.548 120.500 -0.003 0.000 2.193 104 R HA 0.014 4.354 4.340 0.000 0.000 0.213 104 R C -0.250 176.046 176.300 -0.007 0.000 1.055 104 R CA 0.811 56.908 56.100 -0.004 0.000 0.995 104 R CB -0.300 29.999 30.300 -0.003 0.000 0.893 104 R HN 0.881 nan 8.270 nan 0.000 0.459 105 D N -1.330 119.064 120.400 -0.010 0.000 3.830 105 D HA -0.153 4.487 4.640 0.000 0.000 0.247 105 D C 0.175 176.470 176.300 -0.008 0.000 1.073 105 D CA 0.767 54.760 54.000 -0.013 0.000 1.116 105 D CB -0.810 39.981 40.800 -0.016 0.000 0.909 105 D HN 0.270 nan 8.370 nan 0.000 0.418 106 A N 3.880 126.696 122.820 -0.007 0.000 2.216 106 A HA -0.051 4.269 4.320 0.000 0.000 0.214 106 A C 1.233 178.815 177.584 -0.003 0.000 1.160 106 A CA 0.617 52.652 52.037 -0.003 0.000 0.725 106 A CB 0.018 19.016 19.000 -0.003 0.000 0.784 106 A HN 0.498 nan 8.150 nan 0.000 0.472 107 R N 0.122 120.619 120.500 -0.006 0.000 2.488 107 R HA 0.255 4.595 4.340 0.000 0.000 0.317 107 R C -0.431 175.868 176.300 -0.002 0.000 0.941 107 R CA 0.646 56.743 56.100 -0.005 0.000 1.076 107 R CB 0.028 30.323 30.300 -0.008 0.000 0.917 107 R HN 0.339 nan 8.270 nan 0.000 0.407 108 V N -0.630 119.285 119.914 0.001 0.000 3.147 108 V HA 0.404 4.524 4.120 0.000 0.000 0.306 108 V C -0.027 176.070 176.094 0.006 0.000 1.209 108 V CA -1.414 60.888 62.300 0.004 0.000 1.023 108 V CB 1.854 33.680 31.823 0.005 0.000 1.059 108 V HN 0.403 nan 8.190 nan 0.000 0.435 109 V N 0.733 120.651 119.914 0.008 0.000 2.434 109 V HA 0.286 4.406 4.120 0.000 0.000 0.281 109 V C 0.533 176.633 176.094 0.011 0.000 1.005 109 V CA 0.283 62.589 62.300 0.010 0.000 1.089 109 V CB -0.728 31.102 31.823 0.012 0.000 0.978 109 V HN 1.198 nan 8.190 nan 0.000 0.474 110 E N 5.274 125.481 120.200 0.011 0.000 2.366 110 E HA 0.237 4.587 4.350 0.000 0.000 0.266 110 E C 0.369 176.979 176.600 0.017 0.000 1.051 110 E CA -0.899 55.508 56.400 0.013 0.000 0.884 110 E CB 0.877 30.584 29.700 0.012 0.000 1.006 110 E HN 0.734 nan 8.360 nan 0.000 0.417 111 R N 3.059 123.571 120.500 0.019 0.000 2.502 111 R HA -0.053 4.287 4.340 0.000 0.000 0.292 111 R C -0.034 176.285 176.300 0.031 0.000 0.998 111 R CA -0.237 55.877 56.100 0.024 0.000 1.056 111 R CB 0.594 30.909 30.300 0.025 0.000 0.939 111 R HN 0.506 nan 8.270 nan 0.000 0.411 112 K N 5.675 126.095 120.400 0.033 0.000 2.351 112 K HA -0.000 4.320 4.320 0.000 0.000 0.287 112 K C -0.588 176.046 176.600 0.056 0.000 1.068 112 K CA 0.105 56.416 56.287 0.039 0.000 0.998 112 K CB 0.402 32.925 32.500 0.039 0.000 0.968 112 K HN 0.457 nan 8.250 nan 0.000 0.464 113 K N 4.070 124.505 120.400 0.058 0.000 2.276 113 K HA -0.018 4.302 4.320 0.000 0.000 0.259 113 K C 0.456 177.130 176.600 0.125 0.000 1.001 113 K CA -0.205 56.145 56.287 0.105 0.000 0.927 113 K CB 0.012 32.547 32.500 0.059 0.000 0.969 113 K HN 0.528 nan 8.250 nan 0.000 0.490 114 Y N -2.448 117.833 120.300 -0.032 0.000 2.301 114 Y HA 0.394 4.944 4.550 0.000 0.000 0.328 114 Y C 1.105 176.970 175.900 -0.059 0.000 1.242 114 Y CA -0.235 57.839 58.100 -0.043 0.000 1.323 114 Y CB 0.826 39.266 38.460 -0.034 0.000 1.266 114 Y HN 0.828 nan 8.280 nan 0.000 0.527 115 G N 1.611 110.255 108.800 -0.259 0.000 2.159 115 G HA2 -0.204 3.756 3.960 0.000 0.000 0.256 115 G HA3 -0.204 3.756 3.960 0.000 0.000 0.256 115 G C -0.347 174.385 174.900 -0.280 0.000 0.977 115 G CA 0.135 45.024 45.100 -0.353 0.000 0.652 115 G HN 0.601 nan 8.290 nan 0.000 0.531 116 K N -1.235 119.031 120.400 -0.224 0.000 2.536 116 K HA 0.500 4.820 4.320 0.000 0.000 0.269 116 K C 0.348 176.841 176.600 -0.178 0.000 0.965 116 K CA -0.919 55.251 56.287 -0.197 0.000 0.860 116 K CB 0.899 33.336 32.500 -0.105 0.000 1.423 116 K HN 0.069 nan 8.250 nan 0.000 0.438 117 H N 0.976 120.032 119.070 -0.024 0.000 2.436 117 H HA 0.118 4.674 4.556 0.000 0.000 0.294 117 H C -0.057 175.269 175.328 -0.002 0.000 1.048 117 H CA 1.067 57.110 56.048 -0.009 0.000 1.353 117 H CB 0.662 30.419 29.762 -0.010 0.000 1.414 117 H HN 0.328 nan 8.280 nan 0.000 0.536 118 K N -0.946 119.517 120.400 0.106 0.000 3.307 118 K HA 0.362 4.682 4.320 0.000 0.000 0.188 118 K C 0.181 176.803 176.600 0.038 0.000 1.063 118 K CA 0.473 56.799 56.287 0.065 0.000 0.949 118 K CB 1.534 34.071 32.500 0.061 0.000 0.707 118 K HN 0.143 nan 8.250 nan 0.000 0.441 119 A N 0.543 123.379 122.820 0.026 0.000 3.661 119 A HA -0.306 4.014 4.320 0.000 0.000 0.269 119 A C 1.305 178.893 177.584 0.006 0.000 1.056 119 A CA 2.176 54.223 52.037 0.017 0.000 1.159 119 A CB -1.016 17.997 19.000 0.021 0.000 1.105 119 A HN 0.514 nan 8.150 nan 0.000 0.907 120 R N -3.088 117.417 120.500 0.009 0.000 2.834 120 R HA 0.109 4.449 4.340 0.000 0.000 0.129 120 R C 0.651 176.958 176.300 0.011 0.000 0.870 120 R CA -0.067 56.035 56.100 0.002 0.000 1.989 120 R CB 0.143 30.446 30.300 0.005 0.000 1.647 120 R HN 0.269 nan 8.270 nan 0.000 0.512 121 R N 2.854 123.376 120.500 0.035 0.000 2.498 121 R HA 0.169 4.509 4.340 0.000 0.000 0.334 121 R C -0.937 175.419 176.300 0.093 0.000 1.106 121 R CA 0.294 56.432 56.100 0.063 0.000 0.995 121 R CB -0.108 30.240 30.300 0.080 0.000 0.989 121 R HN 0.182 nan 8.270 nan 0.000 0.455 122 A N 7.501 130.350 122.820 0.048 0.000 2.388 122 A HA 0.376 4.696 4.320 0.000 0.000 0.257 122 A C -1.867 175.779 177.584 0.103 0.000 1.095 122 A CA -1.265 50.781 52.037 0.015 0.000 0.791 122 A CB 0.079 19.053 19.000 -0.042 0.000 1.029 122 A HN 0.578 nan 8.150 nan 0.000 0.489 123 P HA -0.017 nan 4.420 nan 0.000 0.267 123 P C -0.500 176.869 177.300 0.114 0.000 1.200 123 P CA -0.017 63.201 63.100 0.197 0.000 0.772 123 P CB 0.407 32.108 31.700 0.002 0.000 0.855 124 Q N 1.636 121.518 119.800 0.137 0.000 2.283 124 Q HA -0.025 4.315 4.340 0.000 0.000 0.301 124 Q C 0.001 176.090 176.000 0.149 0.000 1.063 124 Q CA 0.800 56.671 55.803 0.112 0.000 0.952 124 Q CB 0.143 28.931 28.738 0.083 0.000 1.166 124 Q HN 0.537 nan 8.270 nan 0.000 0.381 125 Y N 0.847 121.158 120.300 0.020 0.000 2.282 125 Y HA 0.181 4.731 4.550 0.000 0.000 0.335 125 Y C 0.839 176.743 175.900 0.008 0.000 1.335 125 Y CA 0.217 58.323 58.100 0.010 0.000 1.529 125 Y CB 0.976 39.439 38.460 0.005 0.000 1.429 125 Y HN 0.898 nan 8.280 nan 0.000 0.563 126 S N 0.552 116.447 115.700 0.325 0.000 2.682 126 S HA 0.227 4.697 4.470 0.000 0.000 0.280 126 S C -0.662 173.879 174.600 -0.099 0.000 1.207 126 S CA -0.392 57.810 58.200 0.003 0.000 0.987 126 S CB 1.726 64.963 63.200 0.062 0.000 1.263 126 S HN 0.709 nan 8.310 nan 0.000 0.494 127 K N -0.594 119.773 120.400 -0.054 0.000 2.195 127 K HA 0.099 4.419 4.320 0.000 0.000 0.153 127 K C -0.469 176.118 176.600 -0.021 0.000 1.989 127 K CA -0.238 56.020 56.287 -0.048 0.000 1.067 127 K CB 0.111 32.535 32.500 -0.127 0.000 1.964 127 K HN 0.535 nan 8.250 nan 0.000 0.482 128 R N 0.000 120.488 120.500 -0.020 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 128 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535