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 3hay_1_D DATA FIRST_RESID 4 DATA SEQUENCE KPSYVKFEVP KELAEKALQA VEIARDTGKI RKGTNETTKA VERGQAKLVI DATA SEQUENCE IAEDVDPEEI VAHLPPLCEE KEIPYIYVPS KKELGAAAGI EVAAASVAII DATA SEQUENCE EPGKARDLVE EIAMKVKELM K 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.478 176.600 -0.204 0.000 0.988 4 K CA 0.000 56.187 56.287 -0.167 0.000 0.838 4 K CB 0.000 32.381 32.500 -0.198 0.000 1.064 5 P HA -0.024 nan 4.420 nan 0.000 0.270 5 P C 0.606 177.707 177.300 -0.331 0.000 1.221 5 P CA -0.149 62.787 63.100 -0.273 0.000 0.788 5 P CB 0.518 31.993 31.700 -0.375 0.000 0.904 6 S N -0.647 114.948 115.700 -0.175 0.000 2.470 6 S HA -0.130 4.340 4.470 0.000 0.000 0.225 6 S C 1.736 176.297 174.600 -0.064 0.000 1.006 6 S CA 0.442 58.585 58.200 -0.096 0.000 0.934 6 S CB -1.002 62.195 63.200 -0.004 0.000 0.778 6 S HN 0.648 nan 8.310 nan 0.000 0.517 7 Y N 1.602 121.868 120.300 -0.057 0.000 2.516 7 Y HA 0.442 4.991 4.550 -0.000 0.000 0.291 7 Y C 0.507 176.383 175.900 -0.040 0.000 1.131 7 Y CA -0.561 57.532 58.100 -0.011 0.000 1.281 7 Y CB -0.855 37.611 38.460 0.009 0.000 1.013 7 Y HN 0.022 nan 8.280 nan 0.000 0.554 8 V N 3.489 122.983 119.914 -0.700 0.000 2.403 8 V HA -0.009 4.111 4.120 0.000 0.000 0.265 8 V C 0.791 176.641 176.094 -0.407 0.000 1.034 8 V CA 0.104 61.816 62.300 -0.979 0.000 1.036 8 V CB 0.720 31.816 31.823 -1.211 0.000 1.032 8 V HN 0.399 nan 8.190 nan 0.000 0.478 9 K N 4.286 124.634 120.400 -0.087 0.000 2.379 9 K HA 0.229 4.549 4.320 0.000 0.000 0.194 9 K C -0.013 176.721 176.600 0.223 0.000 1.031 9 K CA 0.607 56.983 56.287 0.148 0.000 1.037 9 K CB 0.333 33.065 32.500 0.387 0.000 0.824 9 K HN 0.730 nan 8.250 nan 0.000 0.516 10 F N -0.977 119.025 119.950 0.085 0.000 2.654 10 F HA 0.415 4.942 4.527 0.001 0.000 0.308 10 F C -0.749 175.059 175.800 0.015 0.000 1.108 10 F CA -1.824 56.205 58.000 0.047 0.000 0.957 10 F CB 0.948 39.982 39.000 0.057 0.000 1.309 10 F HN -0.323 nan 8.300 nan 0.000 0.446 11 E N 1.235 121.530 120.200 0.159 0.000 2.360 11 E HA 0.469 4.819 4.350 0.000 0.000 0.269 11 E C -1.382 175.305 176.600 0.145 0.000 1.022 11 E CA -0.328 56.109 56.400 0.061 0.000 0.887 11 E CB 1.257 30.983 29.700 0.044 0.000 0.990 11 E HN 0.608 nan 8.360 nan 0.000 0.426 12 V N 7.216 127.169 119.914 0.064 0.000 2.328 12 V HA 0.319 4.439 4.120 0.000 0.000 0.278 12 V C -2.031 174.096 176.094 0.055 0.000 1.021 12 V CA -1.812 60.546 62.300 0.097 0.000 0.838 12 V CB 0.862 32.732 31.823 0.079 0.000 0.999 12 V HN 0.801 nan 8.190 nan 0.000 0.447 13 P HA 0.101 nan 4.420 nan 0.000 0.265 13 P C 0.778 178.095 177.300 0.028 0.000 1.193 13 P CA -0.085 63.035 63.100 0.034 0.000 0.765 13 P CB 0.793 32.513 31.700 0.033 0.000 0.823 14 K N 1.770 122.181 120.400 0.017 0.000 2.280 14 K HA -0.186 4.134 4.320 0.000 0.000 0.202 14 K C 1.091 177.700 176.600 0.015 0.000 1.047 14 K CA 1.412 57.707 56.287 0.014 0.000 0.942 14 K CB 0.179 32.683 32.500 0.007 0.000 0.739 14 K HN 0.416 nan 8.250 nan 0.000 0.457 15 E N 0.347 120.556 120.200 0.015 0.000 2.076 15 E HA -0.151 4.199 4.350 0.000 0.000 0.190 15 E C 1.685 178.295 176.600 0.017 0.000 0.979 15 E CA 0.592 57.000 56.400 0.013 0.000 0.807 15 E CB -0.130 29.576 29.700 0.011 0.000 0.761 15 E HN 0.084 nan 8.360 nan 0.000 0.454 16 L N 0.655 121.892 121.223 0.022 0.000 2.093 16 L HA -0.062 4.278 4.340 0.000 0.000 0.208 16 L C 2.134 179.022 176.870 0.030 0.000 1.085 16 L CA 1.568 56.424 54.840 0.026 0.000 0.755 16 L CB -0.633 41.447 42.059 0.035 0.000 0.904 16 L HN 0.169 nan 8.230 nan 0.000 0.435 17 A N -1.141 121.699 122.820 0.034 0.000 1.933 17 A HA -0.173 4.147 4.320 0.000 0.000 0.218 17 A C 2.174 179.774 177.584 0.026 0.000 1.175 17 A CA 1.522 53.580 52.037 0.035 0.000 0.628 17 A CB -0.418 18.603 19.000 0.035 0.000 0.814 17 A HN 0.416 nan 8.150 nan 0.000 0.444 18 E N 0.297 120.510 120.200 0.021 0.000 2.106 18 E HA -0.151 4.199 4.350 0.000 0.000 0.192 18 E C 1.935 178.544 176.600 0.015 0.000 0.984 18 E CA 1.221 57.631 56.400 0.016 0.000 0.806 18 E CB -0.307 29.401 29.700 0.013 0.000 0.750 18 E HN 0.672 nan 8.360 nan 0.000 0.458 19 K N 0.627 121.036 120.400 0.015 0.000 2.103 19 K HA -0.091 4.229 4.320 0.000 0.000 0.207 19 K C 2.133 178.742 176.600 0.015 0.000 1.048 19 K CA 1.276 57.571 56.287 0.013 0.000 0.930 19 K CB -0.135 32.373 32.500 0.012 0.000 0.716 19 K HN 0.044 nan 8.250 nan 0.000 0.444 20 A N 1.203 124.034 122.820 0.019 0.000 1.930 20 A HA -0.105 4.215 4.320 0.000 0.000 0.217 20 A C 2.100 179.696 177.584 0.020 0.000 1.175 20 A CA 1.142 53.191 52.037 0.020 0.000 0.627 20 A CB -0.531 18.484 19.000 0.025 0.000 0.815 20 A HN 0.149 nan 8.150 nan 0.000 0.443 21 L N -0.892 120.343 121.223 0.020 0.000 2.056 21 L HA -0.237 4.103 4.340 0.000 0.000 0.207 21 L C 2.835 179.714 176.870 0.015 0.000 1.078 21 L CA 1.440 56.291 54.840 0.018 0.000 0.749 21 L CB -0.510 41.560 42.059 0.018 0.000 0.901 21 L HN 0.467 nan 8.230 nan 0.000 0.433 22 Q N -0.514 119.294 119.800 0.013 0.000 2.234 22 Q HA -0.221 4.119 4.340 0.000 0.000 0.206 22 Q C 2.340 178.346 176.000 0.010 0.000 0.980 22 Q CA 1.450 57.260 55.803 0.011 0.000 0.869 22 Q CB -0.189 28.555 28.738 0.009 0.000 0.912 22 Q HN 0.593 nan 8.270 nan 0.000 0.436 23 A N 0.153 122.980 122.820 0.012 0.000 1.841 23 A HA -0.142 4.178 4.320 0.000 0.000 0.214 23 A C 2.291 179.882 177.584 0.012 0.000 1.195 23 A CA 1.435 53.478 52.037 0.011 0.000 0.611 23 A CB -0.811 18.196 19.000 0.012 0.000 0.835 23 A HN 0.204 nan 8.150 nan 0.000 0.443 24 V N 0.236 120.158 119.914 0.013 0.000 2.287 24 V HA -0.316 3.804 4.120 0.000 0.000 0.248 24 V C 2.405 178.506 176.094 0.011 0.000 1.053 24 V CA 2.420 64.728 62.300 0.013 0.000 1.027 24 V CB -1.134 30.699 31.823 0.016 0.000 0.646 24 V HN 0.640 nan 8.190 nan 0.000 0.447 25 E N -0.040 120.167 120.200 0.011 0.000 2.065 25 E HA -0.261 4.089 4.350 0.000 0.000 0.201 25 E C 2.097 178.702 176.600 0.008 0.000 1.016 25 E CA 2.082 58.488 56.400 0.010 0.000 0.818 25 E CB -0.270 29.435 29.700 0.009 0.000 0.749 25 E HN 0.598 nan 8.360 nan 0.000 0.453 26 I N 0.492 121.067 120.570 0.008 0.000 2.406 26 I HA -0.164 4.006 4.170 0.000 0.000 0.249 26 I C 2.514 178.635 176.117 0.007 0.000 1.122 26 I CA 0.611 61.915 61.300 0.007 0.000 1.431 26 I CB -0.286 37.718 38.000 0.007 0.000 1.087 26 I HN 0.072 nan 8.210 nan 0.000 0.424 27 A N 1.041 123.866 122.820 0.008 0.000 1.948 27 A HA -0.275 4.045 4.320 0.000 0.000 0.220 27 A C 2.458 180.046 177.584 0.008 0.000 1.177 27 A CA 1.703 53.745 52.037 0.008 0.000 0.636 27 A CB -0.744 18.262 19.000 0.010 0.000 0.815 27 A HN 0.330 nan 8.150 nan 0.000 0.449 28 R N -0.515 119.989 120.500 0.008 0.000 2.103 28 R HA -0.198 4.143 4.340 0.000 0.000 0.242 28 R C 1.011 177.314 176.300 0.006 0.000 1.142 28 R CA 2.105 58.209 56.100 0.007 0.000 0.960 28 R CB -0.295 30.009 30.300 0.008 0.000 0.858 28 R HN 0.560 nan 8.270 nan 0.000 0.439 29 D N -1.679 118.724 120.400 0.006 0.000 2.262 29 D HA -0.036 4.604 4.640 0.000 0.000 0.212 29 D C 1.758 178.061 176.300 0.005 0.000 0.964 29 D CA 1.640 55.643 54.000 0.005 0.000 0.875 29 D CB 0.203 41.006 40.800 0.005 0.000 0.996 29 D HN 0.410 nan 8.370 nan 0.000 0.497 30 T N -2.174 112.383 114.554 0.005 0.000 3.039 30 T HA 0.260 4.610 4.350 0.000 0.000 0.250 30 T C 1.342 176.045 174.700 0.005 0.000 1.052 30 T CA 0.548 62.651 62.100 0.005 0.000 1.125 30 T CB 0.440 69.311 68.868 0.004 0.000 0.908 30 T HN 0.050 nan 8.240 nan 0.000 0.473 31 G N 0.350 109.153 108.800 0.005 0.000 3.194 31 G HA2 0.667 4.628 3.960 0.000 0.000 0.160 31 G HA3 0.667 4.628 3.960 0.000 0.000 0.160 31 G C -1.110 173.793 174.900 0.006 0.000 1.267 31 G CA -0.796 44.308 45.100 0.006 0.000 0.962 31 G HN 0.420 nan 8.290 nan 0.000 0.612 32 K N -0.758 119.646 120.400 0.007 0.000 2.532 32 K HA 0.580 4.900 4.320 0.000 0.000 0.265 32 K C -1.476 175.129 176.600 0.008 0.000 0.948 32 K CA -0.669 55.623 56.287 0.007 0.000 0.842 32 K CB 2.281 34.784 32.500 0.006 0.000 1.392 32 K HN 0.553 nan 8.250 nan 0.000 0.436 33 I N -1.283 119.292 120.570 0.009 0.000 3.095 33 I HA 0.600 4.770 4.170 0.000 0.000 0.310 33 I C -1.004 175.119 176.117 0.010 0.000 1.196 33 I CA -1.152 60.154 61.300 0.010 0.000 0.985 33 I CB 2.086 40.093 38.000 0.011 0.000 1.250 33 I HN 0.245 nan 8.210 nan 0.000 0.446 34 R N 3.315 123.822 120.500 0.012 0.000 2.337 34 R HA 0.402 4.742 4.340 0.000 0.000 0.319 34 R C -1.214 175.094 176.300 0.013 0.000 0.954 34 R CA -0.764 55.343 56.100 0.012 0.000 0.840 34 R CB 1.693 32.001 30.300 0.013 0.000 1.164 34 R HN 0.639 nan 8.270 nan 0.000 0.472 35 K N 1.411 121.818 120.400 0.012 0.000 2.265 35 K HA 0.652 4.972 4.320 0.000 0.000 0.267 35 K C 0.053 176.660 176.600 0.012 0.000 0.994 35 K CA -0.688 55.607 56.287 0.012 0.000 0.860 35 K CB 1.924 34.431 32.500 0.011 0.000 1.099 35 K HN 0.650 nan 8.250 nan 0.000 0.448 36 G N 1.942 110.750 108.800 0.013 0.000 3.055 36 G HA2 -0.174 3.786 3.960 0.000 0.000 0.685 36 G HA3 -0.174 3.786 3.960 0.000 0.000 0.685 36 G C 0.322 175.232 174.900 0.016 0.000 1.212 36 G CA -0.375 44.732 45.100 0.012 0.000 0.822 36 G HN 0.410 nan 8.290 nan 0.000 0.610 37 T N 1.749 116.312 114.554 0.015 0.000 2.635 37 T HA -0.243 4.107 4.350 0.000 0.000 0.267 37 T C 2.305 177.036 174.700 0.051 0.000 1.040 37 T CA 2.178 64.292 62.100 0.024 0.000 1.156 37 T CB -0.306 68.570 68.868 0.014 0.000 0.863 37 T HN 0.638 nan 8.240 nan 0.000 0.430 38 N N 0.729 119.454 118.700 0.041 0.000 2.036 38 N HA -0.125 4.615 4.740 0.000 0.000 0.195 38 N C 1.904 177.430 175.510 0.026 0.000 1.037 38 N CA 1.614 54.685 53.050 0.034 0.000 0.855 38 N CB -0.150 38.347 38.487 0.017 0.000 1.033 38 N HN 0.513 nan 8.380 nan 0.000 0.423 39 E N -1.027 119.185 120.200 0.020 0.000 2.051 39 E HA -0.157 4.193 4.350 0.000 0.000 0.192 39 E C 1.822 178.434 176.600 0.020 0.000 0.991 39 E CA 1.635 58.044 56.400 0.016 0.000 0.799 39 E CB -0.219 29.489 29.700 0.012 0.000 0.748 39 E HN 0.439 nan 8.360 nan 0.000 0.449 40 T N 0.793 115.362 114.554 0.026 0.000 2.635 40 T HA -0.191 4.159 4.350 0.000 0.000 0.267 40 T C 2.060 176.782 174.700 0.036 0.000 1.040 40 T CA 2.028 64.145 62.100 0.027 0.000 1.156 40 T CB -0.655 68.228 68.868 0.025 0.000 0.863 40 T HN 0.229 nan 8.240 nan 0.000 0.430 41 T N 2.511 117.102 114.554 0.062 0.000 2.720 41 T HA -0.112 4.239 4.350 0.000 0.000 0.268 41 T C 2.028 176.745 174.700 0.029 0.000 1.037 41 T CA 0.936 63.083 62.100 0.078 0.000 1.144 41 T CB -0.185 68.762 68.868 0.132 0.000 0.864 41 T HN 0.277 nan 8.240 nan 0.000 0.444 42 K N 1.877 122.286 120.400 0.016 0.000 2.063 42 K HA 0.063 4.383 4.320 0.000 0.000 0.208 42 K C 2.567 179.170 176.600 0.006 0.000 1.048 42 K CA 1.407 57.696 56.287 0.003 0.000 0.928 42 K CB -0.963 31.538 32.500 0.001 0.000 0.713 42 K HN 0.437 nan 8.250 nan 0.000 0.442 43 A N 0.965 123.792 122.820 0.011 0.000 2.067 43 A HA -0.065 4.256 4.320 0.000 0.000 0.219 43 A C 2.454 180.044 177.584 0.010 0.000 1.158 43 A CA 1.167 53.210 52.037 0.010 0.000 0.661 43 A CB -0.359 18.649 19.000 0.013 0.000 0.801 43 A HN 0.068 nan 8.150 nan 0.000 0.452 44 V N 0.695 120.616 119.914 0.012 0.000 2.331 44 V HA -0.218 3.902 4.120 0.000 0.000 0.242 44 V C 2.526 178.622 176.094 0.003 0.000 1.034 44 V CA 1.994 64.299 62.300 0.009 0.000 1.027 44 V CB -0.811 31.019 31.823 0.011 0.000 0.667 44 V HN 0.896 nan 8.190 nan 0.000 0.457 45 E N 0.904 121.104 120.200 -0.000 0.000 2.153 45 E HA -0.231 4.119 4.350 0.000 0.000 0.194 45 E C 1.996 178.593 176.600 -0.005 0.000 0.988 45 E CA 1.202 57.598 56.400 -0.006 0.000 0.811 45 E CB -0.350 29.342 29.700 -0.014 0.000 0.746 45 E HN 0.505 nan 8.360 nan 0.000 0.466 46 R N 0.212 120.710 120.500 -0.003 0.000 2.323 46 R HA 0.104 4.444 4.340 0.000 0.000 0.198 46 R C 1.219 177.519 176.300 -0.000 0.000 0.988 46 R CA 0.448 56.547 56.100 -0.002 0.000 1.041 46 R CB 0.033 30.332 30.300 -0.002 0.000 0.926 46 R HN 0.440 nan 8.270 nan 0.000 0.476 47 G N 1.162 109.963 108.800 0.001 0.000 2.175 47 G HA2 -0.380 3.580 3.960 0.000 0.000 0.265 47 G HA3 -0.380 3.580 3.960 0.000 0.000 0.265 47 G C 0.826 175.729 174.900 0.005 0.000 0.979 47 G CA 0.711 45.812 45.100 0.003 0.000 0.663 47 G HN 0.437 nan 8.290 nan 0.000 0.533 48 Q N -0.068 119.735 119.800 0.005 0.000 2.167 48 Q HA 0.282 4.622 4.340 0.000 0.000 0.202 48 Q C 2.110 178.115 176.000 0.008 0.000 0.970 48 Q CA 0.724 56.531 55.803 0.006 0.000 0.855 48 Q CB -0.066 28.675 28.738 0.005 0.000 0.911 48 Q HN 0.905 nan 8.270 nan 0.000 0.438 49 A N 1.070 123.896 122.820 0.010 0.000 2.429 49 A HA -0.004 4.316 4.320 0.000 0.000 0.242 49 A C 0.872 178.465 177.584 0.016 0.000 1.088 49 A CA 0.380 52.426 52.037 0.014 0.000 0.784 49 A CB 0.413 19.423 19.000 0.017 0.000 1.038 49 A HN 0.082 nan 8.150 nan 0.000 0.501 50 K N -1.335 119.076 120.400 0.018 0.000 2.548 50 K HA 0.287 4.608 4.320 0.000 0.000 0.209 50 K C -1.103 175.513 176.600 0.026 0.000 1.420 50 K CA 0.190 56.488 56.287 0.019 0.000 0.985 50 K CB 0.670 33.178 32.500 0.014 0.000 1.249 50 K HN 0.514 nan 8.250 nan 0.000 0.557 51 L N 0.901 122.142 121.223 0.029 0.000 2.549 51 L HA 0.344 4.684 4.340 0.000 0.000 0.259 51 L C -1.703 175.193 176.870 0.044 0.000 0.934 51 L CA -0.689 54.175 54.840 0.039 0.000 0.865 51 L CB 2.159 44.234 42.059 0.028 0.000 1.352 51 L HN -0.247 nan 8.230 nan 0.000 0.410 52 V N 5.318 125.272 119.914 0.066 0.000 2.483 52 V HA 0.583 4.703 4.120 0.000 0.000 0.295 52 V C -0.473 175.656 176.094 0.058 0.000 1.035 52 V CA -0.374 61.965 62.300 0.064 0.000 0.896 52 V CB 1.601 33.471 31.823 0.078 0.000 0.986 52 V HN 0.553 nan 8.190 nan 0.000 0.447 53 I N 5.812 126.407 120.570 0.041 0.000 2.466 53 I HA 0.476 4.646 4.170 0.000 0.000 0.279 53 I C -0.321 175.825 176.117 0.049 0.000 1.033 53 I CA 0.185 61.507 61.300 0.035 0.000 1.123 53 I CB 1.191 39.210 38.000 0.032 0.000 1.237 53 I HN 0.440 nan 8.210 nan 0.000 0.460 54 I N 3.975 124.587 120.570 0.070 0.000 2.498 54 I HA 0.796 4.966 4.170 0.000 0.000 0.301 54 I C 0.604 176.835 176.117 0.190 0.000 0.984 54 I CA -0.876 60.501 61.300 0.129 0.000 1.204 54 I CB 1.507 39.629 38.000 0.204 0.000 1.362 54 I HN 0.529 nan 8.210 nan 0.000 0.471 55 A N 3.524 126.444 122.820 0.167 0.000 2.322 55 A HA 0.325 4.646 4.320 0.000 0.000 0.269 55 A C 0.720 178.433 177.584 0.215 0.000 1.094 55 A CA -0.345 51.785 52.037 0.154 0.000 0.807 55 A CB 0.341 19.397 19.000 0.095 0.000 1.047 55 A HN 0.889 nan 8.150 nan 0.000 0.487 56 E N 0.033 120.302 120.200 0.114 0.000 2.371 56 E HA -0.079 4.271 4.350 0.000 0.000 0.194 56 E C -0.382 176.237 176.600 0.031 0.000 1.012 56 E CA 0.742 57.145 56.400 0.005 0.000 0.860 56 E CB 0.177 29.828 29.700 -0.081 0.000 0.811 56 E HN 0.781 nan 8.360 nan 0.000 0.502 57 D N 0.478 120.924 120.400 0.076 0.000 2.894 57 D HA 0.057 4.697 4.640 0.000 0.000 0.273 57 D C -0.238 176.115 176.300 0.087 0.000 1.328 57 D CA -0.315 53.722 54.000 0.061 0.000 0.845 57 D CB 0.051 40.868 40.800 0.028 0.000 1.072 57 D HN -0.211 nan 8.370 nan 0.000 0.484 58 V N 0.923 120.931 119.914 0.157 0.000 2.465 58 V HA 0.402 4.522 4.120 0.000 0.000 0.279 58 V C -0.172 175.965 176.094 0.071 0.000 1.045 58 V CA -0.564 61.786 62.300 0.085 0.000 0.938 58 V CB 1.233 33.060 31.823 0.006 0.000 0.986 58 V HN 0.300 nan 8.190 nan 0.000 0.467 59 D N 5.397 125.814 120.400 0.028 0.000 2.863 59 D HA 0.628 5.268 4.640 0.000 0.000 0.245 59 D C -2.119 174.183 176.300 0.002 0.000 1.211 59 D CA -1.105 52.908 54.000 0.022 0.000 0.888 59 D CB 2.177 42.993 40.800 0.026 0.000 1.483 59 D HN 0.422 nan 8.370 nan 0.000 0.533 60 P HA 0.234 nan 4.420 nan 0.000 0.275 60 P C 0.222 177.511 177.300 -0.018 0.000 1.266 60 P CA -0.337 62.765 63.100 0.003 0.000 0.793 60 P CB 0.945 32.646 31.700 0.001 0.000 1.074 61 E N -0.196 120.007 120.200 0.005 0.000 2.150 61 E HA -0.174 4.176 4.350 0.000 0.000 0.193 61 E C 1.576 178.093 176.600 -0.138 0.000 0.985 61 E CA 1.112 57.494 56.400 -0.030 0.000 0.814 61 E CB 0.035 29.801 29.700 0.110 0.000 0.752 61 E HN 0.520 nan 8.360 nan 0.000 0.466 62 E N 0.375 120.536 120.200 -0.064 0.000 2.268 62 E HA -0.154 4.196 4.350 0.000 0.000 0.195 62 E C 1.718 178.283 176.600 -0.058 0.000 0.995 62 E CA 0.439 56.812 56.400 -0.046 0.000 0.836 62 E CB 0.025 29.723 29.700 -0.003 0.000 0.763 62 E HN 0.146 nan 8.360 nan 0.000 0.491 63 I N -0.205 120.312 120.570 -0.088 0.000 2.286 63 I HA -0.210 3.960 4.170 0.000 0.000 0.248 63 I C 1.980 178.007 176.117 -0.149 0.000 1.115 63 I CA 1.040 62.302 61.300 -0.063 0.000 1.392 63 I CB 0.039 38.005 38.000 -0.057 0.000 1.065 63 I HN 0.104 nan 8.210 nan 0.000 0.418 64 V N -3.637 116.079 119.914 -0.329 0.000 3.635 64 V HA 0.414 4.534 4.120 0.000 0.000 0.266 64 V C 2.274 177.999 176.094 -0.614 0.000 1.316 64 V CA 0.376 62.372 62.300 -0.507 0.000 1.060 64 V CB -0.754 30.828 31.823 -0.402 0.000 0.820 64 V HN 0.172 nan 8.190 nan 0.000 0.447 65 A N 2.475 125.031 122.820 -0.440 0.000 1.985 65 A HA -0.336 3.984 4.320 0.000 0.000 0.223 65 A C 2.191 179.677 177.584 -0.163 0.000 1.189 65 A CA 2.719 54.609 52.037 -0.244 0.000 0.658 65 A CB -1.328 17.613 19.000 -0.098 0.000 0.820 65 A HN 0.967 nan 8.150 nan 0.000 0.464 66 H N -1.332 117.702 119.070 -0.060 0.000 2.491 66 H HA 0.021 4.577 4.556 0.001 0.000 0.290 66 H C 1.943 177.231 175.328 -0.066 0.000 1.050 66 H CA 1.137 57.156 56.048 -0.049 0.000 1.309 66 H CB -0.618 29.117 29.762 -0.045 0.000 1.392 66 H HN 0.457 nan 8.280 nan 0.000 0.554 67 L N 1.141 122.186 121.223 -0.297 0.000 1.955 67 L HA -0.110 4.230 4.340 0.000 0.000 0.213 67 L C -0.183 176.549 176.870 -0.230 0.000 1.072 67 L CA 1.564 56.298 54.840 -0.176 0.000 0.755 67 L CB -1.381 40.550 42.059 -0.214 0.000 0.888 67 L HN 0.286 nan 8.230 nan 0.000 0.432 68 P HA -0.182 nan 4.420 nan 0.000 0.217 68 P C -1.413 175.656 177.300 -0.385 0.000 1.162 68 P CA 1.998 64.790 63.100 -0.514 0.000 0.901 68 P CB -1.120 30.567 31.700 -0.022 0.000 0.793 69 P HA -0.054 nan 4.420 nan 0.000 0.221 69 P C 1.641 178.896 177.300 -0.076 0.000 1.150 69 P CA 0.962 64.021 63.100 -0.068 0.000 0.800 69 P CB -0.377 31.321 31.700 -0.003 0.000 0.787 70 L N -1.437 119.739 121.223 -0.078 0.000 2.313 70 L HA -0.107 4.233 4.340 0.000 0.000 0.214 70 L C 1.849 178.668 176.870 -0.085 0.000 1.119 70 L CA 1.021 55.831 54.840 -0.049 0.000 0.809 70 L CB -0.363 41.700 42.059 0.006 0.000 0.933 70 L HN 0.048 nan 8.230 nan 0.000 0.449 71 C N -0.282 118.906 119.300 -0.187 0.000 2.466 71 C HA -0.091 4.369 4.460 0.000 0.000 0.278 71 C C 2.411 177.344 174.990 -0.096 0.000 1.288 71 C CA 0.390 59.294 59.018 -0.189 0.000 1.722 71 C CB -0.635 26.838 27.740 -0.446 0.000 2.017 71 C HN 0.521 nan 8.230 nan 0.000 0.488 72 E N 0.884 121.023 120.200 -0.103 0.000 2.274 72 E HA -0.172 4.178 4.350 0.000 0.000 0.194 72 E C 1.907 178.504 176.600 -0.005 0.000 0.996 72 E CA 0.747 57.143 56.400 -0.008 0.000 0.840 72 E CB -0.071 29.640 29.700 0.020 0.000 0.772 72 E HN 0.618 nan 8.360 nan 0.000 0.491 73 E N 1.573 121.760 120.200 -0.022 0.000 2.007 73 E HA -0.141 4.209 4.350 0.000 0.000 0.194 73 E C 1.038 177.634 176.600 -0.006 0.000 0.999 73 E CA 1.173 57.566 56.400 -0.011 0.000 0.811 73 E CB 0.225 29.916 29.700 -0.015 0.000 0.762 73 E HN -0.131 nan 8.360 nan 0.000 0.450 74 K N 0.530 120.924 120.400 -0.010 0.000 2.520 74 K HA 0.043 4.364 4.320 0.000 0.000 0.205 74 K C -0.247 176.355 176.600 0.004 0.000 1.035 74 K CA 0.360 56.645 56.287 -0.003 0.000 1.188 74 K CB 0.599 33.096 32.500 -0.004 0.000 0.894 74 K HN 0.221 nan 8.250 nan 0.000 0.497 75 E N -0.832 119.374 120.200 0.009 0.000 4.005 75 E HA -0.241 4.109 4.350 0.000 0.000 0.349 75 E C 0.236 176.856 176.600 0.035 0.000 0.635 75 E CA 0.787 57.199 56.400 0.020 0.000 1.238 75 E CB -1.913 27.797 29.700 0.015 0.000 1.698 75 E HN 0.421 nan 8.360 nan 0.000 0.418 76 I N 4.260 124.850 120.570 0.033 0.000 2.668 76 I HA 0.026 4.196 4.170 0.000 0.000 0.285 76 I C -1.613 174.573 176.117 0.115 0.000 1.168 76 I CA -1.127 60.204 61.300 0.052 0.000 1.424 76 I CB -0.110 37.912 38.000 0.036 0.000 1.377 76 I HN -0.179 nan 8.210 nan 0.000 0.560 77 P HA 0.133 nan 4.420 nan 0.000 0.275 77 P C -1.465 175.964 177.300 0.215 0.000 1.227 77 P CA 0.070 63.260 63.100 0.151 0.000 0.781 77 P CB 0.491 32.219 31.700 0.047 0.000 0.906 78 Y N 1.124 121.419 120.300 -0.008 0.000 2.553 78 Y HA 0.821 5.372 4.550 0.000 0.000 0.347 78 Y C -1.355 174.519 175.900 -0.044 0.000 1.019 78 Y CA -1.610 56.467 58.100 -0.039 0.000 1.032 78 Y CB 1.523 39.944 38.460 -0.065 0.000 1.284 78 Y HN 0.228 nan 8.280 nan 0.000 0.466 79 I N 2.079 122.562 120.570 -0.145 0.000 2.769 79 I HA 0.515 4.685 4.170 0.000 0.000 0.298 79 I C -1.772 174.180 176.117 -0.274 0.000 1.128 79 I CA -1.478 59.688 61.300 -0.224 0.000 1.031 79 I CB 1.944 39.918 38.000 -0.043 0.000 1.235 79 I HN 0.701 nan 8.210 nan 0.000 0.423 80 Y N 5.289 125.554 120.300 -0.057 0.000 2.376 80 Y HA 0.701 5.250 4.550 -0.000 0.000 0.325 80 Y C 0.003 175.885 175.900 -0.029 0.000 1.199 80 Y CA -0.753 57.312 58.100 -0.058 0.000 1.206 80 Y CB 1.497 39.853 38.460 -0.173 0.000 1.229 80 Y HN 0.386 nan 8.280 nan 0.000 0.480 81 V N -0.587 119.422 119.914 0.158 0.000 2.876 81 V HA 0.494 4.614 4.120 0.000 0.000 0.312 81 V C -2.420 173.713 176.094 0.064 0.000 1.085 81 V CA -2.477 59.874 62.300 0.086 0.000 0.945 81 V CB 1.950 33.811 31.823 0.063 0.000 1.017 81 V HN 0.483 nan 8.190 nan 0.000 0.428 82 P HA -0.122 nan 4.420 nan 0.000 0.205 82 P C 0.881 178.193 177.300 0.022 0.000 1.181 82 P CA 1.596 64.704 63.100 0.014 0.000 0.933 82 P CB 0.115 31.820 31.700 0.008 0.000 0.775 83 S N -1.107 114.607 115.700 0.023 0.000 2.616 83 S HA 0.221 4.691 4.470 0.000 0.000 0.277 83 S C 1.260 175.878 174.600 0.031 0.000 1.234 83 S CA -0.523 57.691 58.200 0.023 0.000 1.028 83 S CB 0.855 64.065 63.200 0.016 0.000 0.988 83 S HN 0.169 nan 8.310 nan 0.000 0.522 84 K N 2.530 122.947 120.400 0.030 0.000 2.202 84 K HA 0.199 4.520 4.320 0.000 0.000 0.201 84 K C 1.804 178.416 176.600 0.021 0.000 1.051 84 K CA 0.365 56.670 56.287 0.030 0.000 0.977 84 K CB -0.315 32.202 32.500 0.030 0.000 0.792 84 K HN 0.435 nan 8.250 nan 0.000 0.469 85 K N 1.875 122.285 120.400 0.017 0.000 2.147 85 K HA -0.112 4.208 4.320 0.000 0.000 0.205 85 K C 1.924 178.532 176.600 0.014 0.000 1.049 85 K CA 1.559 57.854 56.287 0.013 0.000 0.936 85 K CB 0.017 32.523 32.500 0.011 0.000 0.722 85 K HN 0.387 nan 8.250 nan 0.000 0.446 86 E N -0.569 119.640 120.200 0.015 0.000 2.158 86 E HA -0.117 4.233 4.350 0.000 0.000 0.191 86 E C 1.693 178.303 176.600 0.017 0.000 0.982 86 E CA 0.523 56.932 56.400 0.015 0.000 0.823 86 E CB -0.001 29.708 29.700 0.015 0.000 0.766 86 E HN 0.224 nan 8.360 nan 0.000 0.468 87 L N 0.277 121.513 121.223 0.021 0.000 2.056 87 L HA -0.003 4.337 4.340 0.000 0.000 0.207 87 L C 2.091 178.972 176.870 0.018 0.000 1.078 87 L CA 2.247 57.101 54.840 0.023 0.000 0.749 87 L CB -0.888 41.189 42.059 0.029 0.000 0.901 87 L HN 0.147 nan 8.230 nan 0.000 0.433 88 G N -0.996 107.813 108.800 0.016 0.000 2.421 88 G HA2 -0.257 3.704 3.960 0.000 0.000 0.216 88 G HA3 -0.257 3.704 3.960 0.000 0.000 0.216 88 G C 1.605 176.512 174.900 0.012 0.000 1.171 88 G CA 0.823 45.931 45.100 0.013 0.000 0.775 88 G HN 0.621 nan 8.290 nan 0.000 0.543 89 A N 1.009 123.836 122.820 0.011 0.000 1.972 89 A HA 0.279 4.599 4.320 0.000 0.000 0.219 89 A C 2.730 180.320 177.584 0.010 0.000 1.169 89 A CA 2.202 54.244 52.037 0.010 0.000 0.635 89 A CB -0.606 18.399 19.000 0.009 0.000 0.810 89 A HN 0.799 nan 8.150 nan 0.000 0.446 90 A N -0.739 122.088 122.820 0.012 0.000 2.066 90 A HA 0.361 4.681 4.320 0.000 0.000 0.218 90 A C 2.209 179.800 177.584 0.012 0.000 1.157 90 A CA 1.491 53.535 52.037 0.012 0.000 0.670 90 A CB -0.522 18.487 19.000 0.014 0.000 0.804 90 A HN 0.977 nan 8.150 nan 0.000 0.453 91 A N -1.597 121.231 122.820 0.012 0.000 2.195 91 A HA 0.442 4.762 4.320 0.000 0.000 0.210 91 A C 1.503 179.093 177.584 0.010 0.000 1.165 91 A CA 1.021 53.065 52.037 0.012 0.000 0.806 91 A CB -0.619 18.389 19.000 0.013 0.000 0.847 91 A HN 1.852 nan 8.150 nan 0.000 0.482 92 G N 0.031 108.836 108.800 0.009 0.000 2.414 92 G HA2 -0.105 3.855 3.960 0.000 0.000 0.256 92 G HA3 -0.105 3.855 3.960 0.000 0.000 0.256 92 G C -0.204 174.700 174.900 0.007 0.000 1.128 92 G CA 0.161 45.266 45.100 0.008 0.000 0.944 92 G HN 1.342 nan 8.290 nan 0.000 0.500 93 I N -4.070 116.505 120.570 0.008 0.000 2.994 93 I HA 0.750 4.920 4.170 0.000 0.000 0.306 93 I C 1.056 177.177 176.117 0.007 0.000 1.195 93 I CA -1.154 60.151 61.300 0.007 0.000 1.001 93 I CB 1.634 39.638 38.000 0.007 0.000 1.244 93 I HN 0.044 nan 8.210 nan 0.000 0.437 94 E N 2.021 122.224 120.200 0.006 0.000 2.038 94 E HA -0.125 4.225 4.350 0.000 0.000 0.195 94 E C 0.752 177.356 176.600 0.006 0.000 1.000 94 E CA 2.164 58.567 56.400 0.006 0.000 0.803 94 E CB 0.090 29.793 29.700 0.005 0.000 0.750 94 E HN 0.565 nan 8.360 nan 0.000 0.448 95 V N -1.980 117.938 119.914 0.006 0.000 3.553 95 V HA 0.716 4.836 4.120 0.000 0.000 0.287 95 V C 0.378 176.477 176.094 0.008 0.000 1.111 95 V CA -0.641 61.663 62.300 0.007 0.000 0.950 95 V CB 0.836 32.663 31.823 0.006 0.000 1.243 95 V HN 0.223 nan 8.190 nan 0.000 0.443 96 A N -0.242 122.583 122.820 0.009 0.000 2.302 96 A HA 0.884 5.204 4.320 0.000 0.000 0.285 96 A C 0.109 177.699 177.584 0.011 0.000 1.105 96 A CA -0.098 51.946 52.037 0.011 0.000 0.816 96 A CB 0.567 19.574 19.000 0.012 0.000 1.067 96 A HN 2.116 nan 8.150 nan 0.000 0.489 97 A N 0.112 122.941 122.820 0.014 0.000 2.371 97 A HA 0.672 4.992 4.320 0.000 0.000 0.311 97 A C 0.689 178.283 177.584 0.017 0.000 1.068 97 A CA 0.054 52.099 52.037 0.013 0.000 0.744 97 A CB 1.167 20.176 19.000 0.015 0.000 1.239 97 A HN 1.875 nan 8.150 nan 0.000 0.435 98 A N 1.428 124.254 122.820 0.011 0.000 1.935 98 A HA 0.432 4.752 4.320 0.000 0.000 0.214 98 A C 1.048 178.642 177.584 0.017 0.000 1.178 98 A CA 1.490 53.533 52.037 0.010 0.000 0.640 98 A CB -0.265 18.726 19.000 -0.015 0.000 0.825 98 A HN 1.845 nan 8.150 nan 0.000 0.447 99 S N -1.475 114.231 115.700 0.010 0.000 2.546 99 S HA 0.653 5.123 4.470 0.000 0.000 0.272 99 S C -1.105 173.505 174.600 0.017 0.000 1.140 99 S CA -0.647 57.561 58.200 0.014 0.000 0.920 99 S CB 1.670 64.865 63.200 -0.008 0.000 1.083 99 S HN 0.382 nan 8.310 nan 0.000 0.476 100 V N 1.163 121.090 119.914 0.023 0.000 2.823 100 V HA 0.957 5.077 4.120 0.000 0.000 0.312 100 V C -0.049 176.059 176.094 0.023 0.000 1.072 100 V CA -0.549 61.764 62.300 0.021 0.000 0.937 100 V CB 1.778 33.614 31.823 0.021 0.000 1.013 100 V HN 1.349 nan 8.190 nan 0.000 0.430 101 A N 4.242 127.074 122.820 0.021 0.000 2.386 101 A HA 0.929 5.249 4.320 0.000 0.000 0.311 101 A C -1.001 176.594 177.584 0.018 0.000 1.068 101 A CA -0.597 51.453 52.037 0.022 0.000 0.743 101 A CB 1.175 20.188 19.000 0.021 0.000 1.258 101 A HN 0.749 nan 8.150 nan 0.000 0.429 102 I N 3.450 124.032 120.570 0.019 0.000 2.336 102 I HA 0.255 4.425 4.170 0.000 0.000 0.292 102 I C 0.377 176.503 176.117 0.014 0.000 0.991 102 I CA -0.625 60.684 61.300 0.015 0.000 1.227 102 I CB 1.147 39.156 38.000 0.015 0.000 1.366 102 I HN 0.569 nan 8.210 nan 0.000 0.466 103 I N 2.928 123.505 120.570 0.012 0.000 2.731 103 I HA 0.091 4.261 4.170 0.000 0.000 0.235 103 I C 0.903 177.025 176.117 0.009 0.000 1.064 103 I CA 0.933 62.239 61.300 0.010 0.000 1.439 103 I CB -0.529 37.476 38.000 0.008 0.000 1.255 103 I HN 0.490 nan 8.210 nan 0.000 0.446 104 E N 3.046 123.251 120.200 0.008 0.000 2.130 104 E HA 0.180 4.530 4.350 0.000 0.000 0.284 104 E C -1.682 174.922 176.600 0.007 0.000 1.018 104 E CA -1.963 54.441 56.400 0.007 0.000 0.817 104 E CB 1.270 30.973 29.700 0.006 0.000 1.078 104 E HN 0.199 nan 8.360 nan 0.000 0.396 105 P HA -0.135 nan 4.420 nan 0.000 0.223 105 P C 0.938 178.242 177.300 0.006 0.000 1.151 105 P CA 1.269 64.373 63.100 0.007 0.000 0.787 105 P CB 0.497 32.201 31.700 0.006 0.000 0.788 106 G N 1.397 110.201 108.800 0.005 0.000 2.583 106 G HA2 -0.325 3.635 3.960 0.000 0.000 0.292 106 G HA3 -0.325 3.635 3.960 0.000 0.000 0.292 106 G C 1.092 175.994 174.900 0.004 0.000 1.203 106 G CA 0.565 45.668 45.100 0.005 0.000 0.987 106 G HN 0.162 nan 8.290 nan 0.000 0.554 107 K N 1.107 121.510 120.400 0.004 0.000 2.296 107 K HA 0.251 4.571 4.320 0.000 0.000 0.200 107 K C 2.685 179.288 176.600 0.004 0.000 1.048 107 K CA 1.329 57.618 56.287 0.004 0.000 0.966 107 K CB -0.476 32.026 32.500 0.004 0.000 0.754 107 K HN 0.788 nan 8.250 nan 0.000 0.466 108 A N 1.341 124.164 122.820 0.005 0.000 2.255 108 A HA -0.082 4.238 4.320 0.000 0.000 0.206 108 A C 1.962 179.548 177.584 0.005 0.000 1.193 108 A CA 0.391 52.431 52.037 0.005 0.000 0.794 108 A CB -0.541 18.462 19.000 0.006 0.000 0.794 108 A HN 0.219 nan 8.150 nan 0.000 0.481 109 R N 0.286 120.789 120.500 0.004 0.000 2.168 109 R HA -0.238 4.102 4.340 0.000 0.000 0.242 109 R C 1.368 177.670 176.300 0.003 0.000 1.123 109 R CA 2.420 58.522 56.100 0.004 0.000 0.928 109 R CB -0.328 29.974 30.300 0.003 0.000 0.873 109 R HN 0.512 nan 8.270 nan 0.000 0.434 110 D N 0.024 120.426 120.400 0.002 0.000 2.144 110 D HA -0.152 4.488 4.640 0.000 0.000 0.199 110 D C 1.917 178.218 176.300 0.001 0.000 0.984 110 D CA 0.904 54.905 54.000 0.001 0.000 0.834 110 D CB -0.116 40.685 40.800 0.001 0.000 0.955 110 D HN 0.165 nan 8.370 nan 0.000 0.465 111 L N 0.518 121.743 121.223 0.003 0.000 2.083 111 L HA -0.140 4.200 4.340 0.000 0.000 0.209 111 L C 2.323 179.195 176.870 0.003 0.000 1.083 111 L CA 1.060 55.902 54.840 0.003 0.000 0.752 111 L CB -0.173 41.889 42.059 0.005 0.000 0.899 111 L HN -0.137 nan 8.230 nan 0.000 0.433 112 V N -0.725 119.192 119.914 0.004 0.000 2.323 112 V HA -0.248 3.872 4.120 0.000 0.000 0.244 112 V C 2.356 178.451 176.094 0.002 0.000 1.041 112 V CA 1.824 64.127 62.300 0.005 0.000 1.025 112 V CB -0.510 31.317 31.823 0.007 0.000 0.656 112 V HN 0.460 nan 8.190 nan 0.000 0.451 113 E N -0.377 119.823 120.200 0.001 0.000 2.204 113 E HA -0.256 4.094 4.350 0.000 0.000 0.195 113 E C 2.219 178.817 176.600 -0.005 0.000 0.990 113 E CA 1.182 57.581 56.400 -0.001 0.000 0.821 113 E CB -0.028 29.671 29.700 -0.001 0.000 0.750 113 E HN 0.641 nan 8.360 nan 0.000 0.477 114 E N 0.666 120.863 120.200 -0.004 0.000 2.076 114 E HA -0.134 4.216 4.350 0.000 0.000 0.190 114 E C 2.082 178.677 176.600 -0.010 0.000 0.979 114 E CA 0.452 56.849 56.400 -0.006 0.000 0.807 114 E CB 0.083 29.780 29.700 -0.004 0.000 0.761 114 E HN 0.222 nan 8.360 nan 0.000 0.454 115 I N 1.153 121.719 120.570 -0.006 0.000 2.264 115 I HA -0.268 3.902 4.170 0.000 0.000 0.248 115 I C 2.561 178.666 176.117 -0.020 0.000 1.111 115 I CA 1.015 62.310 61.300 -0.009 0.000 1.382 115 I CB -0.310 37.689 38.000 -0.001 0.000 1.060 115 I HN 0.129 nan 8.210 nan 0.000 0.418 116 A N 0.373 123.183 122.820 -0.016 0.000 1.978 116 A HA -0.212 4.108 4.320 0.000 0.000 0.220 116 A C 2.366 179.930 177.584 -0.034 0.000 1.170 116 A CA 1.658 53.683 52.037 -0.021 0.000 0.636 116 A CB -0.471 18.524 19.000 -0.009 0.000 0.810 116 A HN 0.373 nan 8.150 nan 0.000 0.448 117 M N -1.488 118.094 119.600 -0.030 0.000 2.388 117 M HA -0.008 4.472 4.480 0.000 0.000 0.265 117 M C 1.784 178.055 176.300 -0.048 0.000 1.088 117 M CA 0.989 56.268 55.300 -0.035 0.000 1.134 117 M CB -0.119 32.467 32.600 -0.024 0.000 1.384 117 M HN 0.304 nan 8.290 nan 0.000 0.447 118 K N 0.296 120.669 120.400 -0.046 0.000 2.432 118 K HA -0.025 4.295 4.320 0.000 0.000 0.196 118 K C 1.701 178.245 176.600 -0.093 0.000 1.038 118 K CA 0.747 57.002 56.287 -0.053 0.000 0.986 118 K CB 0.140 32.622 32.500 -0.031 0.000 0.782 118 K HN 0.322 nan 8.250 nan 0.000 0.485 119 V N -2.075 117.768 119.914 -0.119 0.000 3.235 119 V HA -0.002 4.119 4.120 0.000 0.000 0.259 119 V C 1.884 177.819 176.094 -0.265 0.000 1.133 119 V CA 0.826 62.989 62.300 -0.228 0.000 1.128 119 V CB -0.253 31.440 31.823 -0.216 0.000 0.757 119 V HN 0.078 nan 8.190 nan 0.000 0.469 120 K N 1.389 121.694 120.400 -0.158 0.000 2.026 120 K HA -0.201 4.119 4.320 0.000 0.000 0.208 120 K C 2.330 178.848 176.600 -0.137 0.000 1.048 120 K CA 2.232 58.442 56.287 -0.128 0.000 0.929 120 K CB -0.133 32.322 32.500 -0.075 0.000 0.713 120 K HN 0.878 nan 8.250 nan 0.000 0.439 121 E N 0.568 120.696 120.200 -0.120 0.000 2.152 121 E HA -0.164 4.186 4.350 0.000 0.000 0.192 121 E C 1.937 178.459 176.600 -0.131 0.000 0.983 121 E CA 0.786 57.127 56.400 -0.099 0.000 0.818 121 E CB -0.312 29.347 29.700 -0.068 0.000 0.758 121 E HN 0.240 nan 8.360 nan 0.000 0.467 122 L N -0.031 121.070 121.223 -0.204 0.000 2.465 122 L HA -0.035 4.306 4.340 0.000 0.000 0.224 122 L C 2.385 179.023 176.870 -0.387 0.000 1.145 122 L CA 0.185 54.869 54.840 -0.260 0.000 0.834 122 L CB -0.231 41.653 42.059 -0.293 0.000 0.944 122 L HN 0.246 nan 8.230 nan 0.000 0.451 123 M N 0.412 119.777 119.600 -0.390 0.000 2.113 123 M HA -0.024 4.456 4.480 0.000 0.000 0.252 123 M C 1.219 177.450 176.300 -0.116 0.000 1.122 123 M CA 1.395 56.520 55.300 -0.292 0.000 1.119 123 M CB -0.621 31.841 32.600 -0.231 0.000 1.235 123 M HN 0.131 nan 8.290 nan 0.000 0.432 124 K N 0.000 120.351 120.400 -0.082 0.000 2.780 124 K HA 0.000 4.320 4.320 0.000 0.000 0.191 124 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 124 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 124 K HN 0.000 nan 8.250 nan 0.000 0.543