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 2eho_1_F DATA FIRST_RESID 2 DATA SEQUENCE FCEKAXELIR ELHRAPEGQL PAFNEDGLRQ VLEEXKALYE QNQSDVNEAK DATA SEQUENCE SGGRSDLIPT IKFRHCSLLR NRRCTVAYLY DRLLRIRALR WEYGSILPNA DATA SEQUENCE LRFHXAAEEX EWFNNYKRSL ATYXRSLGGD EGLDITQDXK PPKS 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.791 175.800 -0.014 0.000 0.967 2 F CA 0.000 58.010 58.000 0.017 0.000 1.383 2 F CB 0.000 39.014 39.000 0.024 0.000 1.145 3 C N 1.443 120.839 119.300 0.161 0.000 3.744 3 C HA -0.223 4.237 4.460 0.000 0.000 0.290 3 C C 2.066 177.087 174.990 0.052 0.000 1.385 3 C CA 0.963 60.020 59.018 0.064 0.000 2.099 3 C CB -2.403 25.344 27.740 0.011 0.000 1.359 3 C HN 0.588 nan 8.230 nan 0.000 0.629 4 E N 1.250 121.496 120.200 0.078 0.000 2.204 4 E HA -0.114 4.236 4.350 0.000 0.000 0.194 4 E C 1.970 178.570 176.600 0.000 0.000 0.989 4 E CA 1.477 57.908 56.400 0.051 0.000 0.824 4 E CB 0.032 29.767 29.700 0.057 0.000 0.756 4 E HN 0.682 nan 8.360 nan 0.000 0.477 5 K N 0.387 120.779 120.400 -0.014 0.000 2.103 5 K HA 0.148 4.468 4.320 0.000 0.000 0.204 5 K C 0.614 177.163 176.600 -0.084 0.000 1.052 5 K CA 0.861 57.119 56.287 -0.049 0.000 0.945 5 K CB -0.486 31.985 32.500 -0.049 0.000 0.722 5 K HN 0.129 nan 8.250 nan 0.000 0.443 9 L N 1.650 122.760 121.223 -0.188 0.000 2.005 9 L HA 0.021 4.361 4.340 0.000 0.000 0.207 9 L C 2.280 179.060 176.870 -0.151 0.000 1.072 9 L CA 1.539 56.167 54.840 -0.354 0.000 0.744 9 L CB -0.367 41.341 42.059 -0.585 0.000 0.895 9 L HN 0.296 nan 8.230 nan 0.000 0.433 10 I N -0.627 119.905 120.570 -0.064 0.000 2.163 10 I HA -0.319 3.851 4.170 0.000 0.000 0.243 10 I C 2.686 178.843 176.117 0.067 0.000 1.085 10 I CA 1.336 62.666 61.300 0.049 0.000 1.347 10 I CB -1.025 36.979 38.000 0.006 0.000 1.044 10 I HN 0.361 nan 8.210 nan 0.000 0.408 11 R N 0.572 121.084 120.500 0.020 0.000 2.091 11 R HA -0.226 4.114 4.340 0.000 0.000 0.238 11 R C 2.261 178.610 176.300 0.082 0.000 1.136 11 R CA 1.786 57.914 56.100 0.047 0.000 0.959 11 R CB -0.199 30.106 30.300 0.008 0.000 0.856 11 R HN 0.427 nan 8.270 nan 0.000 0.437 12 E N 0.021 120.249 120.200 0.047 0.000 2.153 12 E HA -0.215 4.135 4.350 0.000 0.000 0.194 12 E C 1.706 178.356 176.600 0.084 0.000 0.988 12 E CA 0.901 57.329 56.400 0.047 0.000 0.811 12 E CB 0.073 29.779 29.700 0.011 0.000 0.746 12 E HN 0.181 nan 8.360 nan 0.000 0.466 13 L N 0.285 121.588 121.223 0.133 0.000 2.072 13 L HA -0.082 4.258 4.340 0.000 0.000 0.205 13 L C 2.267 179.198 176.870 0.103 0.000 1.079 13 L CA 1.915 56.828 54.840 0.123 0.000 0.752 13 L CB -0.783 41.372 42.059 0.160 0.000 0.906 13 L HN 0.258 nan 8.230 nan 0.000 0.436 14 H N -0.372 118.716 119.070 0.030 0.000 2.321 14 H HA -0.080 4.476 4.556 0.000 0.000 0.300 14 H C 2.287 177.622 175.328 0.013 0.000 1.087 14 H CA 1.780 57.838 56.048 0.017 0.000 1.319 14 H CB 0.156 29.927 29.762 0.014 0.000 1.379 14 H HN 0.142 nan 8.280 nan 0.000 0.501 15 R N 0.104 120.653 120.500 0.081 0.000 2.241 15 R HA 0.058 4.398 4.340 0.000 0.000 0.224 15 R C 0.527 176.815 176.300 -0.019 0.000 1.101 15 R CA 0.475 56.586 56.100 0.019 0.000 0.995 15 R CB 0.037 30.365 30.300 0.046 0.000 0.870 15 R HN 0.220 nan 8.270 nan 0.000 0.463 16 A N 3.675 126.488 122.820 -0.012 0.000 2.475 16 A HA 0.179 4.499 4.320 0.000 0.000 0.293 16 A C -2.036 175.524 177.584 -0.040 0.000 1.252 16 A CA -1.426 50.604 52.037 -0.012 0.000 0.920 16 A CB -0.238 18.765 19.000 0.005 0.000 1.125 16 A HN 0.024 nan 8.150 nan 0.000 0.528 17 P HA -0.005 nan 4.420 nan 0.000 0.260 17 P C -0.359 176.923 177.300 -0.031 0.000 1.172 17 P CA 0.334 63.409 63.100 -0.041 0.000 0.760 17 P CB 0.216 31.904 31.700 -0.020 0.000 0.773 18 E N 2.911 123.084 120.200 -0.045 0.000 1.414 18 E HA -0.071 4.279 4.350 0.000 0.000 0.351 18 E C 1.563 178.157 176.600 -0.010 0.000 0.578 18 E CA 2.117 58.497 56.400 -0.032 0.000 1.318 18 E CB -1.396 28.287 29.700 -0.028 0.000 0.433 18 E HN 0.819 nan 8.360 nan 0.000 0.382 19 G N 2.376 111.171 108.800 -0.009 0.000 2.659 19 G HA2 -0.345 3.615 3.960 0.000 0.000 0.212 19 G HA3 -0.345 3.615 3.960 0.000 0.000 0.212 19 G C 0.055 174.966 174.900 0.017 0.000 1.226 19 G CA -0.077 45.030 45.100 0.011 0.000 0.739 19 G HN 0.522 nan 8.290 nan 0.000 0.528 20 Q N 0.328 120.142 119.800 0.022 0.000 2.568 20 Q HA 0.136 4.476 4.340 0.000 0.000 0.367 20 Q C -0.290 175.725 176.000 0.025 0.000 1.138 20 Q CA 0.864 56.686 55.803 0.033 0.000 1.109 20 Q CB 0.852 29.608 28.738 0.031 0.000 1.138 20 Q HN 0.674 nan 8.270 nan 0.000 0.419 21 L N 6.103 127.353 121.223 0.046 0.000 2.337 21 L HA 0.377 4.717 4.340 0.000 0.000 0.269 21 L C -2.204 174.723 176.870 0.095 0.000 1.018 21 L CA -1.723 53.143 54.840 0.043 0.000 0.876 21 L CB 1.146 43.220 42.059 0.025 0.000 1.236 21 L HN 0.413 nan 8.230 nan 0.000 0.436 22 P HA 0.194 nan 4.420 nan 0.000 0.275 22 P C -0.724 176.505 177.300 -0.120 0.000 1.270 22 P CA -0.533 62.546 63.100 -0.035 0.000 0.791 22 P CB 0.586 32.273 31.700 -0.022 0.000 1.089 23 A N 0.433 123.015 122.820 -0.398 0.000 2.425 23 A HA 0.186 4.506 4.320 0.000 0.000 0.249 23 A C -0.107 177.485 177.584 0.014 0.000 1.084 23 A CA -0.364 51.489 52.037 -0.306 0.000 0.781 23 A CB -0.768 17.975 19.000 -0.427 0.000 1.019 23 A HN 0.495 nan 8.150 nan 0.000 0.490 24 F N 3.056 123.010 119.950 0.006 0.000 2.533 24 F HA 0.126 4.653 4.527 0.000 0.000 0.378 24 F C 0.965 176.808 175.800 0.072 0.000 1.070 24 F CA 0.212 58.258 58.000 0.077 0.000 1.172 24 F CB 0.234 39.271 39.000 0.062 0.000 1.085 24 F HN 0.674 nan 8.300 nan 0.000 0.552 25 N N 4.892 123.442 118.700 -0.250 0.000 2.462 25 N HA 0.129 4.869 4.740 0.000 0.000 0.242 25 N C 0.167 175.539 175.510 -0.230 0.000 1.010 25 N CA -0.569 52.378 53.050 -0.171 0.000 0.939 25 N CB 0.855 39.242 38.487 -0.167 0.000 1.127 25 N HN 0.707 nan 8.380 nan 0.000 0.509 26 E N 2.063 122.273 120.200 0.017 0.000 2.150 26 E HA -0.199 4.151 4.350 0.000 0.000 0.193 26 E C 0.258 176.866 176.600 0.013 0.000 0.985 26 E CA 0.896 57.364 56.400 0.114 0.000 0.814 26 E CB 0.005 29.825 29.700 0.201 0.000 0.752 26 E HN 0.661 nan 8.360 nan 0.000 0.466 27 D N 1.076 121.462 120.400 -0.023 0.000 2.123 27 D HA -0.080 4.560 4.640 0.000 0.000 0.200 27 D C 2.150 178.404 176.300 -0.077 0.000 0.976 27 D CA 1.328 55.307 54.000 -0.036 0.000 0.831 27 D CB -0.516 40.264 40.800 -0.033 0.000 0.974 27 D HN 0.301 nan 8.370 nan 0.000 0.469 28 G N 1.397 110.115 108.800 -0.137 0.000 2.446 28 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 28 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 28 G C 1.654 176.442 174.900 -0.188 0.000 1.168 28 G CA 0.649 45.635 45.100 -0.191 0.000 0.771 28 G HN 0.229 nan 8.290 nan 0.000 0.551 29 L N 0.319 121.421 121.223 -0.201 0.000 2.056 29 L HA 0.127 4.467 4.340 0.000 0.000 0.207 29 L C 2.774 179.617 176.870 -0.045 0.000 1.078 29 L CA 1.947 56.712 54.840 -0.126 0.000 0.749 29 L CB -0.535 41.482 42.059 -0.069 0.000 0.901 29 L HN 0.189 nan 8.230 nan 0.000 0.433 30 R N -0.961 119.527 120.500 -0.021 0.000 2.080 30 R HA -0.209 4.131 4.340 0.000 0.000 0.236 30 R C 2.383 178.677 176.300 -0.011 0.000 1.137 30 R CA 2.167 58.268 56.100 0.002 0.000 0.943 30 R CB -0.302 30.005 30.300 0.012 0.000 0.846 30 R HN 0.535 nan 8.270 nan 0.000 0.431 31 Q N -0.439 119.344 119.800 -0.028 0.000 2.061 31 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 31 Q C 2.130 178.116 176.000 -0.024 0.000 0.984 31 Q CA 1.989 57.776 55.803 -0.026 0.000 0.846 31 Q CB -0.035 28.679 28.738 -0.040 0.000 0.902 31 Q HN 0.237 nan 8.270 nan 0.000 0.421 32 V N 1.053 120.941 119.914 -0.043 0.000 2.332 32 V HA -0.267 3.853 4.120 0.000 0.000 0.248 32 V C 2.183 178.270 176.094 -0.013 0.000 1.055 32 V CA 1.534 63.812 62.300 -0.036 0.000 1.038 32 V CB -0.514 31.271 31.823 -0.063 0.000 0.651 32 V HN 0.355 nan 8.190 nan 0.000 0.450 33 L N -0.650 120.569 121.223 -0.007 0.000 2.141 33 L HA -0.091 4.249 4.340 0.000 0.000 0.209 33 L C 2.750 179.629 176.870 0.014 0.000 1.094 33 L CA 1.079 55.923 54.840 0.006 0.000 0.763 33 L CB -0.507 41.560 42.059 0.014 0.000 0.908 33 L HN 0.301 nan 8.230 nan 0.000 0.437 34 E N 0.453 120.660 120.200 0.012 0.000 2.051 34 E HA -0.095 4.255 4.350 0.000 0.000 0.192 34 E C 0.842 177.459 176.600 0.028 0.000 0.991 34 E CA 0.626 57.038 56.400 0.020 0.000 0.799 34 E CB -0.059 29.649 29.700 0.013 0.000 0.748 34 E HN 0.535 nan 8.360 nan 0.000 0.449 38 A N 2.131 125.009 122.820 0.096 0.000 1.859 38 A HA -0.131 4.189 4.320 0.000 0.000 0.217 38 A C 1.987 179.624 177.584 0.089 0.000 1.198 38 A CA 1.865 53.948 52.037 0.078 0.000 0.629 38 A CB -0.863 18.170 19.000 0.054 0.000 0.830 38 A HN 0.312 nan 8.150 nan 0.000 0.446 39 L N -2.135 119.151 121.223 0.105 0.000 2.079 39 L HA -0.220 4.120 4.340 0.000 0.000 0.210 39 L C 2.590 179.543 176.870 0.138 0.000 1.081 39 L CA 1.827 56.735 54.840 0.114 0.000 0.752 39 L CB -0.544 41.590 42.059 0.125 0.000 0.896 39 L HN 0.635 nan 8.230 nan 0.000 0.433 40 Y N 1.013 121.344 120.300 0.053 0.000 2.145 40 Y HA -0.287 4.263 4.550 0.000 0.000 0.286 40 Y C 2.385 178.312 175.900 0.046 0.000 1.145 40 Y CA 1.847 59.980 58.100 0.056 0.000 1.148 40 Y CB -0.206 38.283 38.460 0.048 0.000 0.981 40 Y HN 0.225 nan 8.280 nan 0.000 0.507 41 E N -0.142 120.036 120.200 -0.035 0.000 2.017 41 E HA -0.282 4.068 4.350 0.000 0.000 0.193 41 E C 2.193 178.726 176.600 -0.112 0.000 0.997 41 E CA 1.592 57.924 56.400 -0.113 0.000 0.804 41 E CB -0.316 29.391 29.700 0.012 0.000 0.757 41 E HN 0.606 nan 8.360 nan 0.000 0.448 42 Q N 0.542 120.318 119.800 -0.040 0.000 2.133 42 Q HA -0.223 4.117 4.340 0.000 0.000 0.208 42 Q C 2.017 177.985 176.000 -0.052 0.000 0.991 42 Q CA 1.481 57.265 55.803 -0.030 0.000 0.867 42 Q CB -0.195 28.544 28.738 0.003 0.000 0.911 42 Q HN 0.142 nan 8.270 nan 0.000 0.417 43 N N -0.164 118.498 118.700 -0.063 0.000 2.244 43 N HA -0.150 4.590 4.740 0.000 0.000 0.183 43 N C 1.547 176.976 175.510 -0.135 0.000 1.016 43 N CA 0.859 53.870 53.050 -0.066 0.000 0.866 43 N CB 0.022 38.496 38.487 -0.022 0.000 0.980 43 N HN 0.128 nan 8.380 nan 0.000 0.430 44 Q N 0.108 119.764 119.800 -0.240 0.000 1.993 44 Q HA -0.065 4.275 4.340 0.000 0.000 0.202 44 Q C 2.131 178.052 176.000 -0.132 0.000 0.984 44 Q CA 1.643 57.295 55.803 -0.251 0.000 0.837 44 Q CB -0.924 27.607 28.738 -0.345 0.000 0.902 44 Q HN 0.298 nan 8.270 nan 0.000 0.423 45 S N 0.121 115.758 115.700 -0.104 0.000 2.365 45 S HA -0.233 4.237 4.470 0.000 0.000 0.221 45 S C 1.412 175.981 174.600 -0.051 0.000 1.037 45 S CA 1.944 60.106 58.200 -0.064 0.000 1.060 45 S CB -0.678 62.493 63.200 -0.049 0.000 0.974 45 S HN 0.461 nan 8.310 nan 0.000 0.427 46 D N 0.452 120.823 120.400 -0.047 0.000 2.190 46 D HA -0.081 4.559 4.640 0.000 0.000 0.200 46 D C 1.922 178.202 176.300 -0.035 0.000 0.992 46 D CA 1.082 55.061 54.000 -0.035 0.000 0.854 46 D CB -0.539 40.244 40.800 -0.028 0.000 0.936 46 D HN 0.307 nan 8.370 nan 0.000 0.462 47 V N 0.681 120.567 119.914 -0.046 0.000 2.515 47 V HA -0.207 3.913 4.120 0.000 0.000 0.250 47 V C 1.579 177.652 176.094 -0.035 0.000 1.058 47 V CA 1.513 63.788 62.300 -0.042 0.000 1.064 47 V CB -0.392 31.397 31.823 -0.056 0.000 0.675 47 V HN 0.168 nan 8.190 nan 0.000 0.461 48 N N 0.076 118.754 118.700 -0.037 0.000 2.300 48 N HA -0.094 4.646 4.740 0.000 0.000 0.179 48 N C 1.660 177.157 175.510 -0.022 0.000 1.016 48 N CA 0.770 53.803 53.050 -0.028 0.000 0.876 48 N CB -0.156 38.314 38.487 -0.028 0.000 0.979 48 N HN 0.537 nan 8.380 nan 0.000 0.432 49 E N 0.009 120.195 120.200 -0.023 0.000 2.472 49 E HA -0.004 4.346 4.350 0.000 0.000 0.200 49 E C 1.075 177.665 176.600 -0.016 0.000 1.046 49 E CA 0.459 56.847 56.400 -0.019 0.000 0.871 49 E CB 0.033 29.721 29.700 -0.019 0.000 0.806 49 E HN 0.397 nan 8.360 nan 0.000 0.533 50 A N 0.721 123.531 122.820 -0.018 0.000 2.195 50 A HA 0.016 4.336 4.320 0.000 0.000 0.210 50 A C 1.621 179.197 177.584 -0.013 0.000 1.165 50 A CA 0.449 52.477 52.037 -0.015 0.000 0.806 50 A CB 0.270 19.260 19.000 -0.017 0.000 0.847 50 A HN 0.003 nan 8.150 nan 0.000 0.482 51 K N -1.374 119.017 120.400 -0.014 0.000 2.401 51 K HA 0.195 4.515 4.320 0.000 0.000 0.230 51 K C 2.014 178.608 176.600 -0.010 0.000 1.183 51 K CA 0.645 56.925 56.287 -0.012 0.000 0.798 51 K CB -0.184 32.309 32.500 -0.012 0.000 1.455 51 K HN 0.184 nan 8.250 nan 0.000 0.430 52 S N 1.404 117.097 115.700 -0.011 0.000 2.444 52 S HA -0.128 4.342 4.470 0.000 0.000 0.225 52 S C 1.383 175.977 174.600 -0.009 0.000 1.042 52 S CA 1.467 59.662 58.200 -0.010 0.000 1.132 52 S CB -0.980 62.214 63.200 -0.011 0.000 1.099 52 S HN 0.507 nan 8.310 nan 0.000 0.417 53 G N -0.306 108.488 108.800 -0.011 0.000 2.750 53 G HA2 0.378 4.338 3.960 0.000 0.000 0.250 53 G HA3 0.378 4.338 3.960 0.000 0.000 0.250 53 G C 0.758 175.652 174.900 -0.009 0.000 1.230 53 G CA -0.059 45.034 45.100 -0.010 0.000 0.883 53 G HN 0.534 nan 8.290 nan 0.000 0.573 54 G N -0.973 107.822 108.800 -0.009 0.000 3.189 54 G HA2 0.116 4.076 3.960 0.000 0.000 0.225 54 G HA3 0.116 4.076 3.960 0.000 0.000 0.225 54 G C 0.771 175.666 174.900 -0.008 0.000 1.159 54 G CA -0.488 44.607 45.100 -0.008 0.000 0.763 54 G HN 0.480 nan 8.290 nan 0.000 0.549 55 R N 1.230 121.724 120.500 -0.010 0.000 2.325 55 R HA 0.213 4.553 4.340 0.000 0.000 0.323 55 R C 0.521 176.816 176.300 -0.009 0.000 1.177 55 R CA -0.101 55.993 56.100 -0.010 0.000 1.018 55 R CB 0.846 31.138 30.300 -0.012 0.000 1.070 55 R HN 0.098 nan 8.270 nan 0.000 0.495 56 S N 1.594 117.289 115.700 -0.007 0.000 2.577 56 S HA -0.036 4.434 4.470 0.000 0.000 0.219 56 S C 0.871 175.469 174.600 -0.003 0.000 0.962 56 S CA -0.132 58.065 58.200 -0.006 0.000 0.921 56 S CB 0.152 63.349 63.200 -0.005 0.000 0.789 56 S HN 0.604 nan 8.310 nan 0.000 0.497 57 D N 0.639 121.036 120.400 -0.005 0.000 2.319 57 D HA 0.037 4.677 4.640 0.000 0.000 0.230 57 D C 1.110 177.408 176.300 -0.004 0.000 1.094 57 D CA -0.071 53.927 54.000 -0.003 0.000 0.856 57 D CB 0.016 40.813 40.800 -0.006 0.000 0.915 57 D HN 0.313 nan 8.370 nan 0.000 0.517 58 L N 0.375 121.596 121.223 -0.005 0.000 2.554 58 L HA 0.134 4.475 4.340 0.000 0.000 0.225 58 L C 2.126 178.999 176.870 0.006 0.000 1.104 58 L CA 0.175 55.012 54.840 -0.005 0.000 0.866 58 L CB -0.178 41.874 42.059 -0.011 0.000 1.047 58 L HN -0.040 nan 8.230 nan 0.000 0.468 59 I N 0.928 121.503 120.570 0.008 0.000 2.113 59 I HA -0.252 3.918 4.170 0.000 0.000 0.242 59 I C -0.068 176.072 176.117 0.039 0.000 1.064 59 I CA 1.878 63.188 61.300 0.016 0.000 1.320 59 I CB -2.398 35.608 38.000 0.011 0.000 1.028 59 I HN 0.176 nan 8.210 nan 0.000 0.406 60 P HA -0.137 nan 4.420 nan 0.000 0.215 60 P C 1.830 179.195 177.300 0.108 0.000 1.157 60 P CA 1.930 65.073 63.100 0.073 0.000 0.874 60 P CB -0.132 31.601 31.700 0.054 0.000 0.790 61 T N -1.053 113.536 114.554 0.059 0.000 2.867 61 T HA -0.061 4.289 4.350 0.000 0.000 0.268 61 T C 1.718 176.481 174.700 0.104 0.000 1.057 61 T CA 0.910 63.036 62.100 0.042 0.000 1.136 61 T CB -0.768 68.085 68.868 -0.025 0.000 0.874 61 T HN 0.063 nan 8.240 nan 0.000 0.466 62 I N 0.698 121.316 120.570 0.080 0.000 2.202 62 I HA -0.152 4.018 4.170 0.000 0.000 0.242 62 I C 2.527 178.729 176.117 0.143 0.000 1.091 62 I CA 1.282 62.633 61.300 0.084 0.000 1.368 62 I CB -0.263 37.756 38.000 0.032 0.000 1.058 62 I HN 0.156 nan 8.210 nan 0.000 0.410 63 K N 0.309 120.789 120.400 0.133 0.000 2.103 63 K HA -0.228 4.092 4.320 0.000 0.000 0.207 63 K C 2.147 178.874 176.600 0.211 0.000 1.048 63 K CA 1.713 58.093 56.287 0.154 0.000 0.930 63 K CB -0.354 32.211 32.500 0.109 0.000 0.716 63 K HN 0.223 nan 8.250 nan 0.000 0.444 64 F N 1.985 121.974 119.950 0.065 0.000 2.134 64 F HA -0.185 4.342 4.527 0.000 0.000 0.299 64 F C 2.256 178.101 175.800 0.075 0.000 1.097 64 F CA 1.311 59.348 58.000 0.063 0.000 1.264 64 F CB 0.144 39.181 39.000 0.061 0.000 1.001 64 F HN -0.108 nan 8.300 nan 0.000 0.479 65 R N -1.221 119.534 120.500 0.424 0.000 2.115 65 R HA -0.180 4.160 4.340 0.000 0.000 0.230 65 R C 2.010 178.432 176.300 0.204 0.000 1.111 65 R CA 1.357 57.639 56.100 0.304 0.000 0.976 65 R CB -0.843 29.590 30.300 0.222 0.000 0.870 65 R HN 0.394 nan 8.270 nan 0.000 0.445 66 H N 0.197 119.324 119.070 0.095 0.000 2.389 66 H HA -0.059 4.497 4.556 0.000 0.000 0.299 66 H C 1.961 177.299 175.328 0.016 0.000 1.081 66 H CA 1.363 57.447 56.048 0.059 0.000 1.345 66 H CB -0.158 29.635 29.762 0.051 0.000 1.393 66 H HN 0.106 nan 8.280 nan 0.000 0.520 67 C N -0.516 118.760 119.300 -0.039 0.000 2.429 67 C HA -0.119 4.341 4.460 0.000 0.000 0.277 67 C C 3.027 177.918 174.990 -0.166 0.000 1.262 67 C CA 1.380 60.308 59.018 -0.151 0.000 1.733 67 C CB -0.917 26.699 27.740 -0.206 0.000 2.010 67 C HN 0.621 nan 8.230 nan 0.000 0.483 68 S N 1.042 116.673 115.700 -0.114 0.000 2.359 68 S HA -0.134 4.336 4.470 0.000 0.000 0.224 68 S C 1.721 176.290 174.600 -0.052 0.000 1.035 68 S CA 1.335 59.499 58.200 -0.060 0.000 1.018 68 S CB -0.437 62.795 63.200 0.053 0.000 0.876 68 S HN 0.548 nan 8.310 nan 0.000 0.448 69 L N 1.201 122.395 121.223 -0.048 0.000 1.989 69 L HA -0.147 4.193 4.340 0.000 0.000 0.211 69 L C 2.284 179.083 176.870 -0.117 0.000 1.071 69 L CA 1.247 56.054 54.840 -0.055 0.000 0.749 69 L CB -0.618 41.424 42.059 -0.029 0.000 0.890 69 L HN 0.302 nan 8.230 nan 0.000 0.431 70 L N -1.151 119.943 121.223 -0.215 0.000 2.131 70 L HA -0.197 4.143 4.340 0.000 0.000 0.210 70 L C 2.870 179.667 176.870 -0.121 0.000 1.092 70 L CA 0.794 55.521 54.840 -0.189 0.000 0.759 70 L CB -0.612 41.301 42.059 -0.243 0.000 0.903 70 L HN 0.291 nan 8.230 nan 0.000 0.435 71 R N 0.587 121.018 120.500 -0.115 0.000 2.062 71 R HA -0.099 4.241 4.340 0.000 0.000 0.231 71 R C 1.995 178.256 176.300 -0.065 0.000 1.136 71 R CA 1.255 57.299 56.100 -0.093 0.000 0.948 71 R CB -0.649 29.589 30.300 -0.103 0.000 0.845 71 R HN 0.458 nan 8.270 nan 0.000 0.430 72 N N 0.731 119.399 118.700 -0.053 0.000 2.137 72 N HA -0.222 4.518 4.740 0.000 0.000 0.190 72 N C 1.898 177.388 175.510 -0.033 0.000 1.017 72 N CA 1.033 54.060 53.050 -0.037 0.000 0.859 72 N CB -0.240 38.233 38.487 -0.023 0.000 1.002 72 N HN 0.271 nan 8.380 nan 0.000 0.428 73 R N 1.382 121.858 120.500 -0.039 0.000 2.062 73 R HA -0.027 4.313 4.340 0.000 0.000 0.231 73 R C 2.371 178.658 176.300 -0.022 0.000 1.136 73 R CA 0.990 57.072 56.100 -0.029 0.000 0.948 73 R CB -0.106 30.170 30.300 -0.041 0.000 0.845 73 R HN 0.116 nan 8.270 nan 0.000 0.430 74 R N -0.017 120.461 120.500 -0.036 0.000 2.096 74 R HA -0.184 4.156 4.340 0.000 0.000 0.240 74 R C 2.193 178.489 176.300 -0.008 0.000 1.139 74 R CA 2.106 58.189 56.100 -0.029 0.000 0.952 74 R CB -0.466 29.807 30.300 -0.045 0.000 0.854 74 R HN 0.375 nan 8.270 nan 0.000 0.436 75 C N -0.757 118.536 119.300 -0.013 0.000 2.432 75 C HA -0.077 4.383 4.460 0.000 0.000 0.277 75 C C 2.900 177.916 174.990 0.043 0.000 1.249 75 C CA 1.408 60.428 59.018 0.003 0.000 1.725 75 C CB -0.945 26.778 27.740 -0.029 0.000 2.028 75 C HN 0.651 nan 8.230 nan 0.000 0.477 76 T N 0.206 114.776 114.554 0.028 0.000 2.746 76 T HA -0.137 4.213 4.350 0.000 0.000 0.267 76 T C 1.683 176.457 174.700 0.124 0.000 1.039 76 T CA 1.968 64.109 62.100 0.069 0.000 1.142 76 T CB -0.166 68.722 68.868 0.033 0.000 0.866 76 T HN 0.298 nan 8.240 nan 0.000 0.444 77 V N 1.553 121.512 119.914 0.076 0.000 2.358 77 V HA -0.033 4.087 4.120 0.000 0.000 0.246 77 V C 3.016 179.172 176.094 0.103 0.000 1.047 77 V CA 1.778 64.122 62.300 0.074 0.000 1.035 77 V CB -1.231 30.607 31.823 0.025 0.000 0.658 77 V HN 0.611 nan 8.190 nan 0.000 0.452 78 A N -1.037 121.839 122.820 0.093 0.000 1.969 78 A HA -0.239 4.081 4.320 0.000 0.000 0.218 78 A C 2.145 179.809 177.584 0.134 0.000 1.169 78 A CA 1.838 53.943 52.037 0.114 0.000 0.635 78 A CB -0.703 18.344 19.000 0.078 0.000 0.810 78 A HN 0.654 nan 8.150 nan 0.000 0.445 79 Y N 0.561 120.870 120.300 0.015 0.000 2.145 79 Y HA -0.145 4.405 4.550 0.000 0.000 0.286 79 Y C 1.874 177.775 175.900 0.002 0.000 1.145 79 Y CA 1.818 59.911 58.100 -0.011 0.000 1.148 79 Y CB -0.327 38.103 38.460 -0.051 0.000 0.981 79 Y HN 0.213 nan 8.280 nan 0.000 0.507 80 L N -1.355 119.873 121.223 0.009 0.000 2.027 80 L HA -0.225 4.115 4.340 0.000 0.000 0.206 80 L C 2.274 179.079 176.870 -0.108 0.000 1.074 80 L CA 1.703 56.505 54.840 -0.063 0.000 0.745 80 L CB -0.913 41.197 42.059 0.085 0.000 0.898 80 L HN 0.240 nan 8.230 nan 0.000 0.433 81 Y N 0.726 120.948 120.300 -0.130 0.000 2.403 81 Y HA -0.282 4.269 4.550 0.000 0.000 0.291 81 Y C 2.138 177.935 175.900 -0.172 0.000 1.143 81 Y CA 1.751 59.760 58.100 -0.151 0.000 1.257 81 Y CB -0.150 38.259 38.460 -0.084 0.000 0.984 81 Y HN 0.271 nan 8.280 nan 0.000 0.550 82 D N -0.969 119.333 120.400 -0.164 0.000 2.162 82 D HA -0.091 4.549 4.640 0.000 0.000 0.203 82 D C 2.113 178.237 176.300 -0.294 0.000 0.967 82 D CA 0.945 54.820 54.000 -0.207 0.000 0.840 82 D CB 0.076 40.824 40.800 -0.088 0.000 0.972 82 D HN 0.217 nan 8.370 nan 0.000 0.482 83 R N -0.013 120.282 120.500 -0.341 0.000 2.096 83 R HA -0.060 4.280 4.340 0.000 0.000 0.235 83 R C 2.422 178.508 176.300 -0.357 0.000 1.127 83 R CA 0.701 56.609 56.100 -0.320 0.000 0.968 83 R CB -0.377 29.726 30.300 -0.330 0.000 0.861 83 R HN 0.301 nan 8.270 nan 0.000 0.440 84 L N 0.780 121.696 121.223 -0.512 0.000 2.012 84 L HA -0.216 4.124 4.340 0.000 0.000 0.210 84 L C 2.497 179.003 176.870 -0.606 0.000 1.073 84 L CA 1.364 55.735 54.840 -0.781 0.000 0.748 84 L CB -0.557 40.839 42.059 -1.106 0.000 0.891 84 L HN 0.222 nan 8.230 nan 0.000 0.431 85 L N -0.600 120.291 121.223 -0.554 0.000 2.043 85 L HA -0.259 4.081 4.340 0.000 0.000 0.212 85 L C 2.848 179.599 176.870 -0.198 0.000 1.075 85 L CA 1.465 56.084 54.840 -0.369 0.000 0.752 85 L CB -0.491 41.359 42.059 -0.348 0.000 0.891 85 L HN 0.249 nan 8.230 nan 0.000 0.432 86 R N -0.189 120.202 120.500 -0.182 0.000 2.075 86 R HA -0.088 4.252 4.340 0.000 0.000 0.232 86 R C 2.278 178.545 176.300 -0.055 0.000 1.126 86 R CA 1.181 57.225 56.100 -0.093 0.000 0.963 86 R CB -0.271 29.976 30.300 -0.088 0.000 0.858 86 R HN 0.307 nan 8.270 nan 0.000 0.435 87 I N 0.575 121.086 120.570 -0.098 0.000 2.179 87 I HA -0.297 3.873 4.170 0.000 0.000 0.242 87 I C 2.804 178.995 176.117 0.124 0.000 1.088 87 I CA 1.017 62.294 61.300 -0.038 0.000 1.357 87 I CB -0.339 37.623 38.000 -0.064 0.000 1.051 87 I HN 0.137 nan 8.210 nan 0.000 0.409 88 R N 1.901 122.462 120.500 0.102 0.000 2.113 88 R HA -0.243 4.097 4.340 0.000 0.000 0.244 88 R C 2.190 178.639 176.300 0.248 0.000 1.142 88 R CA 2.238 58.399 56.100 0.102 0.000 0.953 88 R CB -0.681 29.592 30.300 -0.045 0.000 0.860 88 R HN 0.389 nan 8.270 nan 0.000 0.438 89 A N 1.208 124.136 122.820 0.180 0.000 1.948 89 A HA -0.168 4.152 4.320 0.000 0.000 0.220 89 A C 2.240 180.028 177.584 0.340 0.000 1.177 89 A CA 1.389 53.570 52.037 0.239 0.000 0.636 89 A CB -0.489 18.579 19.000 0.113 0.000 0.815 89 A HN 0.294 nan 8.150 nan 0.000 0.449 90 L N -0.403 120.990 121.223 0.283 0.000 2.043 90 L HA -0.209 4.131 4.340 0.000 0.000 0.212 90 L C 2.512 179.633 176.870 0.418 0.000 1.075 90 L CA 2.263 57.297 54.840 0.324 0.000 0.752 90 L CB -1.122 40.979 42.059 0.069 0.000 0.891 90 L HN 0.480 nan 8.230 nan 0.000 0.432 91 R N -0.962 119.835 120.500 0.495 0.000 2.119 91 R HA -0.234 4.106 4.340 0.000 0.000 0.246 91 R C 2.080 178.435 176.300 0.091 0.000 1.146 91 R CA 1.948 58.256 56.100 0.346 0.000 0.962 91 R CB -0.819 29.638 30.300 0.262 0.000 0.863 91 R HN 0.431 nan 8.270 nan 0.000 0.442 92 W N 0.101 121.535 121.300 0.224 0.000 2.494 92 W HA 0.183 4.843 4.660 0.000 0.000 0.286 92 W C 2.274 178.849 176.519 0.093 0.000 1.218 92 W CA 0.848 58.278 57.345 0.141 0.000 1.313 92 W CB -0.465 29.066 29.460 0.117 0.000 1.105 92 W HN 0.312 nan 8.180 nan 0.000 0.561 93 E N -0.127 120.257 120.200 0.306 0.000 1.999 93 E HA -0.184 4.166 4.350 0.000 0.000 0.194 93 E C 0.726 177.294 176.600 -0.054 0.000 0.995 93 E CA 1.275 57.719 56.400 0.073 0.000 0.825 93 E CB -0.555 29.150 29.700 0.008 0.000 0.777 93 E HN 0.117 nan 8.360 nan 0.000 0.459 94 Y N -0.153 120.198 120.300 0.084 0.000 2.686 94 Y HA 0.373 4.923 4.550 0.000 0.000 0.460 94 Y C 1.363 177.292 175.900 0.048 0.000 1.427 94 Y CA -0.055 58.074 58.100 0.049 0.000 2.017 94 Y CB -0.690 37.784 38.460 0.023 0.000 1.798 94 Y HN 0.172 nan 8.280 nan 0.000 0.652 95 G N -1.046 107.895 108.800 0.234 0.000 2.773 95 G HA2 0.227 4.187 3.960 0.000 0.000 0.186 95 G HA3 0.227 4.187 3.960 0.000 0.000 0.186 95 G C 0.549 175.523 174.900 0.123 0.000 1.411 95 G CA 0.117 45.287 45.100 0.117 0.000 1.054 95 G HN 0.450 nan 8.290 nan 0.000 0.579 96 S N -1.419 114.319 115.700 0.064 0.000 2.575 96 S HA 0.203 4.673 4.470 0.000 0.000 0.215 96 S C 0.271 174.952 174.600 0.136 0.000 0.966 96 S CA -0.237 57.993 58.200 0.050 0.000 0.911 96 S CB -0.316 62.857 63.200 -0.045 0.000 0.780 96 S HN 0.323 nan 8.310 nan 0.000 0.514 97 I N 2.445 123.087 120.570 0.120 0.000 2.439 97 I HA 0.465 4.635 4.170 0.000 0.000 0.283 97 I C -1.307 174.836 176.117 0.043 0.000 1.023 97 I CA -1.042 60.310 61.300 0.086 0.000 1.100 97 I CB 1.186 39.208 38.000 0.038 0.000 1.238 97 I HN -0.026 nan 8.210 nan 0.000 0.445 98 L N 9.480 130.687 121.223 -0.026 0.000 2.397 98 L HA 0.472 4.812 4.340 0.000 0.000 0.271 98 L C -1.911 174.816 176.870 -0.238 0.000 1.148 98 L CA -1.802 52.918 54.840 -0.200 0.000 0.825 98 L CB -0.618 41.231 42.059 -0.350 0.000 1.117 98 L HN 0.455 nan 8.230 nan 0.000 0.456 99 P HA 0.154 nan 4.420 nan 0.000 0.268 99 P C 0.404 177.474 177.300 -0.384 0.000 1.205 99 P CA -0.213 62.714 63.100 -0.288 0.000 0.771 99 P CB 0.515 32.027 31.700 -0.313 0.000 0.858 100 N N 1.655 120.108 118.700 -0.413 0.000 2.272 100 N HA -0.179 4.561 4.740 0.000 0.000 0.185 100 N C 1.616 176.513 175.510 -1.021 0.000 1.014 100 N CA 1.443 54.053 53.050 -0.732 0.000 0.870 100 N CB -0.555 37.490 38.487 -0.736 0.000 0.975 100 N HN 0.444 nan 8.380 nan 0.000 0.433 101 A N 1.303 123.762 122.820 -0.602 0.000 1.849 101 A HA -0.144 4.176 4.320 0.000 0.000 0.217 101 A C 2.114 179.440 177.584 -0.430 0.000 1.202 101 A CA 1.381 53.161 52.037 -0.428 0.000 0.629 101 A CB -0.871 17.980 19.000 -0.248 0.000 0.834 101 A HN 0.200 nan 8.150 nan 0.000 0.447 102 L N -0.790 120.198 121.223 -0.392 0.000 2.362 102 L HA 0.009 4.349 4.340 0.000 0.000 0.219 102 L C 2.442 179.145 176.870 -0.279 0.000 1.134 102 L CA 1.609 56.261 54.840 -0.314 0.000 0.807 102 L CB -0.572 41.261 42.059 -0.378 0.000 0.927 102 L HN 0.422 nan 8.230 nan 0.000 0.447 103 R N -0.826 119.451 120.500 -0.372 0.000 2.090 103 R HA -0.089 4.251 4.340 0.000 0.000 0.228 103 R C 2.070 178.313 176.300 -0.095 0.000 1.110 103 R CA 1.057 56.984 56.100 -0.287 0.000 0.973 103 R CB -0.086 29.992 30.300 -0.370 0.000 0.869 103 R HN 0.143 nan 8.270 nan 0.000 0.440 104 F N -0.072 119.809 119.950 -0.114 0.000 2.186 104 F HA -0.010 4.517 4.527 0.000 0.000 0.299 104 F C 1.216 177.066 175.800 0.083 0.000 1.090 104 F CA 0.734 58.705 58.000 -0.050 0.000 1.307 104 F CB -0.867 38.072 39.000 -0.102 0.000 1.019 104 F HN 0.077 nan 8.300 nan 0.000 0.489 108 A N 0.522 123.237 122.820 -0.175 0.000 1.865 108 A HA -0.077 4.243 4.320 0.000 0.000 0.217 108 A C 1.594 179.143 177.584 -0.057 0.000 1.191 108 A CA 2.133 54.125 52.037 -0.074 0.000 0.623 108 A CB -0.732 18.242 19.000 -0.044 0.000 0.826 108 A HN 0.981 nan 8.150 nan 0.000 0.444 109 E N 1.120 121.264 120.200 -0.092 0.000 2.265 109 E HA -0.125 4.225 4.350 0.000 0.000 0.196 109 E C 0.564 177.183 176.600 0.030 0.000 0.996 109 E CA 0.608 56.995 56.400 -0.022 0.000 0.832 109 E CB -0.474 29.207 29.700 -0.031 0.000 0.756 109 E HN 0.776 nan 8.360 nan 0.000 0.491 113 W N 1.175 122.522 121.300 0.079 0.000 2.338 113 W HA -0.158 4.502 4.660 0.000 0.000 0.304 113 W C 1.765 178.382 176.519 0.163 0.000 1.212 113 W CA 2.237 59.640 57.345 0.096 0.000 1.264 113 W CB -0.237 29.264 29.460 0.067 0.000 1.142 113 W HN 0.255 nan 8.180 nan 0.000 0.512 114 F N 1.896 122.029 119.950 0.304 0.000 2.102 114 F HA -0.250 4.277 4.527 0.000 0.000 0.298 114 F C 2.155 177.982 175.800 0.045 0.000 1.105 114 F CA 2.326 60.446 58.000 0.200 0.000 1.239 114 F CB -0.915 38.207 39.000 0.204 0.000 0.991 114 F HN -0.192 nan 8.300 nan 0.000 0.474 115 N N 0.897 119.634 118.700 0.062 0.000 2.084 115 N HA -0.197 4.543 4.740 0.000 0.000 0.190 115 N C 1.438 176.833 175.510 -0.193 0.000 1.030 115 N CA 1.509 54.502 53.050 -0.095 0.000 0.849 115 N CB -0.818 37.680 38.487 0.020 0.000 1.012 115 N HN 0.377 nan 8.380 nan 0.000 0.423 116 N N 0.492 119.087 118.700 -0.176 0.000 2.223 116 N HA -0.174 4.566 4.740 0.000 0.000 0.185 116 N C 1.699 177.013 175.510 -0.328 0.000 1.016 116 N CA 0.577 53.491 53.050 -0.227 0.000 0.863 116 N CB -0.575 37.780 38.487 -0.220 0.000 0.983 116 N HN 0.448 nan 8.380 nan 0.000 0.429 117 Y N 2.608 122.562 120.300 -0.578 0.000 2.163 117 Y HA -0.209 4.341 4.550 0.000 0.000 0.288 117 Y C 2.384 178.008 175.900 -0.460 0.000 1.136 117 Y CA 1.889 59.626 58.100 -0.605 0.000 1.147 117 Y CB -0.008 37.983 38.460 -0.780 0.000 0.987 117 Y HN 0.085 nan 8.280 nan 0.000 0.509 118 K N 0.006 120.074 120.400 -0.553 0.000 2.097 118 K HA -0.159 4.161 4.320 0.000 0.000 0.206 118 K C 2.102 178.455 176.600 -0.411 0.000 1.049 118 K CA 1.605 57.558 56.287 -0.557 0.000 0.933 118 K CB -0.432 31.720 32.500 -0.580 0.000 0.717 118 K HN 0.229 nan 8.250 nan 0.000 0.442 119 R N 0.990 121.296 120.500 -0.324 0.000 2.070 119 R HA -0.035 4.305 4.340 0.000 0.000 0.233 119 R C 2.589 178.749 176.300 -0.233 0.000 1.137 119 R CA 1.826 57.788 56.100 -0.230 0.000 0.945 119 R CB -0.483 29.712 30.300 -0.174 0.000 0.845 119 R HN 0.227 nan 8.270 nan 0.000 0.430 120 S N 1.191 116.723 115.700 -0.280 0.000 2.383 120 S HA -0.139 4.331 4.470 0.000 0.000 0.229 120 S C 1.782 176.239 174.600 -0.238 0.000 1.030 120 S CA 0.959 59.015 58.200 -0.241 0.000 1.002 120 S CB -0.206 62.833 63.200 -0.269 0.000 0.829 120 S HN 0.143 nan 8.310 nan 0.000 0.467 121 L N 1.719 122.707 121.223 -0.391 0.000 2.027 121 L HA 0.043 4.383 4.340 0.000 0.000 0.206 121 L C 2.384 179.171 176.870 -0.139 0.000 1.074 121 L CA 1.863 56.520 54.840 -0.306 0.000 0.745 121 L CB -1.204 40.547 42.059 -0.514 0.000 0.898 121 L HN 0.232 nan 8.230 nan 0.000 0.433 122 A N -1.432 121.275 122.820 -0.188 0.000 1.859 122 A HA -0.281 4.039 4.320 0.000 0.000 0.217 122 A C 2.291 179.823 177.584 -0.087 0.000 1.198 122 A CA 2.703 54.660 52.037 -0.133 0.000 0.629 122 A CB -1.432 17.483 19.000 -0.142 0.000 0.830 122 A HN 0.491 nan 8.150 nan 0.000 0.446 123 T N -1.356 113.149 114.554 -0.082 0.000 2.620 123 T HA -0.179 4.171 4.350 0.000 0.000 0.267 123 T C 1.097 175.779 174.700 -0.030 0.000 1.044 123 T CA 1.699 63.766 62.100 -0.055 0.000 1.161 123 T CB -0.555 68.285 68.868 -0.047 0.000 0.862 123 T HN 0.484 nan 8.240 nan 0.000 0.438 127 S N 0.330 115.922 115.700 -0.180 0.000 2.562 127 S HA 0.306 4.776 4.470 0.000 0.000 0.246 127 S C 0.769 175.241 174.600 -0.214 0.000 1.056 127 S CA -0.449 57.651 58.200 -0.167 0.000 1.042 127 S CB 0.085 63.200 63.200 -0.141 0.000 0.822 127 S HN 0.162 nan 8.310 nan 0.000 0.465 128 L N 1.375 122.465 121.223 -0.221 0.000 2.653 128 L HA 0.460 4.800 4.340 0.000 0.000 0.231 128 L C 1.010 177.810 176.870 -0.115 0.000 1.153 128 L CA 0.043 54.759 54.840 -0.207 0.000 0.933 128 L CB 0.432 42.353 42.059 -0.229 0.000 1.175 128 L HN 0.671 nan 8.230 nan 0.000 0.473 129 G N -1.328 107.417 108.800 -0.093 0.000 4.034 129 G HA2 0.236 4.196 3.960 0.000 0.000 0.243 129 G HA3 0.236 4.196 3.960 0.000 0.000 0.243 129 G C 0.580 175.449 174.900 -0.051 0.000 3.856 129 G CA -0.345 44.718 45.100 -0.061 0.000 0.558 129 G HN 0.076 nan 8.290 nan 0.000 0.231 130 G N 0.671 109.442 108.800 -0.048 0.000 2.386 130 G HA2 -0.001 3.959 3.960 0.000 0.000 0.286 130 G HA3 -0.001 3.959 3.960 0.000 0.000 0.286 130 G C 0.426 175.304 174.900 -0.037 0.000 0.831 130 G CA 1.752 46.828 45.100 -0.039 0.000 1.018 130 G HN 1.007 nan 8.290 nan 0.000 0.486 131 D N -1.782 118.592 120.400 -0.044 0.000 5.013 131 D HA 0.014 4.654 4.640 0.000 0.000 0.274 131 D C 0.100 176.372 176.300 -0.047 0.000 1.868 131 D CA -0.294 53.682 54.000 -0.040 0.000 1.015 131 D CB -0.536 40.244 40.800 -0.035 0.000 2.054 131 D HN -0.091 nan 8.370 nan 0.000 0.607 132 E N 0.959 121.130 120.200 -0.047 0.000 2.651 132 E HA 0.406 4.756 4.350 0.000 0.000 0.213 132 E C 1.046 177.608 176.600 -0.063 0.000 1.028 132 E CA 0.291 56.659 56.400 -0.052 0.000 1.183 132 E CB 0.365 30.039 29.700 -0.043 0.000 1.188 132 E HN 0.599 nan 8.360 nan 0.000 0.444 133 G N 1.893 110.648 108.800 -0.075 0.000 2.679 133 G HA2 -0.314 3.646 3.960 0.000 0.000 0.373 133 G HA3 -0.314 3.646 3.960 0.000 0.000 0.373 133 G C 0.039 174.896 174.900 -0.072 0.000 1.114 133 G CA 1.132 46.176 45.100 -0.093 0.000 0.898 133 G HN 0.381 nan 8.290 nan 0.000 0.648 134 L N -1.123 120.055 121.223 -0.076 0.000 2.643 134 L HA 0.564 4.904 4.340 0.000 0.000 0.257 134 L C -1.766 175.086 176.870 -0.031 0.000 0.922 134 L CA -0.543 54.272 54.840 -0.042 0.000 0.909 134 L CB 2.086 44.129 42.059 -0.027 0.000 1.424 134 L HN 0.619 nan 8.230 nan 0.000 0.422 135 D N 4.335 124.724 120.400 -0.018 0.000 2.365 135 D HA 0.287 4.927 4.640 0.000 0.000 0.237 135 D C 1.036 177.353 176.300 0.029 0.000 1.190 135 D CA -0.186 53.806 54.000 -0.013 0.000 0.867 135 D CB 0.630 41.413 40.800 -0.028 0.000 1.050 135 D HN 0.570 nan 8.370 nan 0.000 0.491 136 I N 1.223 121.837 120.570 0.075 0.000 3.749 136 I HA 0.118 4.288 4.170 0.000 0.000 0.314 136 I C 0.933 177.192 176.117 0.237 0.000 1.278 136 I CA 0.002 61.398 61.300 0.160 0.000 1.158 136 I CB -0.246 37.896 38.000 0.236 0.000 1.018 136 I HN 0.212 nan 8.210 nan 0.000 0.435 137 T N -3.875 110.741 114.554 0.102 0.000 3.054 137 T HA 0.250 4.600 4.350 0.000 0.000 0.255 137 T C 1.413 176.164 174.700 0.086 0.000 1.035 137 T CA -0.176 61.978 62.100 0.091 0.000 0.941 137 T CB 0.314 69.062 68.868 -0.201 0.000 1.026 137 T HN 0.268 nan 8.240 nan 0.000 0.533 138 Q N 1.016 120.858 119.800 0.069 0.000 2.388 138 Q HA 0.290 4.630 4.340 0.000 0.000 0.204 138 Q C 0.807 176.840 176.000 0.055 0.000 0.946 138 Q CA 0.533 56.365 55.803 0.048 0.000 0.880 138 Q CB -0.358 28.393 28.738 0.022 0.000 0.997 138 Q HN 0.506 nan 8.270 nan 0.000 0.552 142 P HA 0.001 nan 4.420 nan 0.000 0.263 142 P C -2.324 174.982 177.300 0.011 0.000 1.175 142 P CA -0.500 62.607 63.100 0.012 0.000 0.761 142 P CB -0.201 31.505 31.700 0.009 0.000 0.794 143 P HA 0.051 nan 4.420 nan 0.000 0.271 143 P C -0.031 177.273 177.300 0.007 0.000 1.218 143 P CA -0.127 62.979 63.100 0.009 0.000 0.780 143 P CB 1.459 33.164 31.700 0.009 0.000 0.901 144 K N 1.647 122.051 120.400 0.006 0.000 2.183 144 K HA 0.319 4.639 4.320 0.000 0.000 0.218 144 K C 0.486 177.088 176.600 0.004 0.000 1.025 144 K CA 0.116 56.406 56.287 0.004 0.000 0.944 144 K CB -0.347 32.155 32.500 0.004 0.000 0.936 144 K HN 0.728 nan 8.250 nan 0.000 0.460 145 S N 0.000 115.702 115.700 0.003 0.000 2.498 145 S HA 0.000 4.470 4.470 0.000 0.000 0.327 145 S CA 0.000 58.202 58.200 0.003 0.000 1.107 145 S CB 0.000 63.201 63.200 0.002 0.000 0.593 145 S HN 0.000 nan 8.310 nan 0.000 0.517