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 3lwq_1_C DATA FIRST_RESID 5 DATA SEQUENCE PSYVKFEVPK ELAEKALQAV EIARDTGKIR KGTNETTKAV ERGQAKLVII DATA SEQUENCE AEDVDPEEIV AHLPPLCEEK EIPYIYVPSK KELGAAAGIE VAAASVAIIE DATA SEQUENCE PGKARDLVEE IAMKVKELM 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.119 177.300 -0.301 0.000 1.155 5 P CA 0.000 62.943 63.100 -0.262 0.000 0.800 5 P CB 0.000 31.511 31.700 -0.315 0.000 0.726 6 S N -1.021 114.567 115.700 -0.186 0.000 2.470 6 S HA -0.067 4.403 4.470 -0.000 0.000 0.222 6 S C 1.730 176.282 174.600 -0.080 0.000 1.024 6 S CA 0.934 59.073 58.200 -0.100 0.000 0.931 6 S CB -0.629 62.567 63.200 -0.006 0.000 0.791 6 S HN 0.578 nan 8.310 nan 0.000 0.513 7 Y N 1.490 121.767 120.300 -0.038 0.000 2.571 7 Y HA 0.453 5.003 4.550 -0.000 0.000 0.294 7 Y C 0.524 176.406 175.900 -0.030 0.000 1.141 7 Y CA -0.404 57.685 58.100 -0.019 0.000 1.308 7 Y CB -0.819 37.638 38.460 -0.005 0.000 1.002 7 Y HN 0.050 nan 8.280 nan 0.000 0.551 8 V N 3.143 122.733 119.914 -0.540 0.000 2.302 8 V HA 0.027 4.147 4.120 -0.000 0.000 0.244 8 V C 0.616 176.416 176.094 -0.491 0.000 1.160 8 V CA -0.061 61.789 62.300 -0.750 0.000 1.127 8 V CB 0.002 31.279 31.823 -0.911 0.000 1.253 8 V HN 0.178 nan 8.190 nan 0.000 0.496 9 K N 4.308 124.541 120.400 -0.278 0.000 2.591 9 K HA 0.222 4.542 4.320 -0.000 0.000 0.197 9 K C -0.367 176.210 176.600 -0.038 0.000 1.026 9 K CA 0.182 56.423 56.287 -0.076 0.000 1.127 9 K CB -0.507 32.076 32.500 0.138 0.000 0.871 9 K HN 0.701 nan 8.250 nan 0.000 0.507 10 F N -4.115 115.767 119.950 -0.112 0.000 2.866 10 F HA 0.319 4.846 4.527 -0.000 0.000 0.327 10 F C -0.622 175.074 175.800 -0.173 0.000 1.139 10 F CA -1.964 55.980 58.000 -0.094 0.000 0.920 10 F CB 0.465 39.460 39.000 -0.007 0.000 1.288 10 F HN -0.242 nan 8.300 nan 0.000 0.449 11 E N 0.672 121.014 120.200 0.236 0.000 2.397 11 E HA 0.726 5.076 4.350 -0.000 0.000 0.254 11 E C -1.433 175.312 176.600 0.241 0.000 1.231 11 E CA -0.342 56.130 56.400 0.120 0.000 0.954 11 E CB 1.347 31.077 29.700 0.049 0.000 1.024 11 E HN 0.716 nan 8.360 nan 0.000 0.481 12 V N 3.123 123.116 119.914 0.132 0.000 2.711 12 V HA 0.335 4.454 4.120 -0.000 0.000 0.304 12 V C -2.296 173.838 176.094 0.068 0.000 1.097 12 V CA -1.642 60.743 62.300 0.141 0.000 0.906 12 V CB 1.641 33.588 31.823 0.208 0.000 1.015 12 V HN 0.768 nan 8.190 nan 0.000 0.427 13 P HA 0.168 nan 4.420 nan 0.000 0.267 13 P C 0.612 177.930 177.300 0.031 0.000 1.201 13 P CA -0.099 63.016 63.100 0.024 0.000 0.775 13 P CB 0.669 32.376 31.700 0.011 0.000 0.854 14 K N 1.309 121.721 120.400 0.021 0.000 2.025 14 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 14 K C 1.510 178.124 176.600 0.023 0.000 1.049 14 K CA 1.503 57.803 56.287 0.022 0.000 0.933 14 K CB -0.230 32.279 32.500 0.014 0.000 0.714 14 K HN 0.362 nan 8.250 nan 0.000 0.438 15 E N 1.003 121.213 120.200 0.017 0.000 2.268 15 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 15 E C 1.694 178.305 176.600 0.018 0.000 0.995 15 E CA 0.427 56.836 56.400 0.015 0.000 0.836 15 E CB -0.094 29.611 29.700 0.008 0.000 0.763 15 E HN 0.120 nan 8.360 nan 0.000 0.491 16 L N -0.012 121.224 121.223 0.023 0.000 2.109 16 L HA 0.071 4.411 4.340 -0.000 0.000 0.207 16 L C 1.953 178.849 176.870 0.043 0.000 1.086 16 L CA 1.644 56.501 54.840 0.028 0.000 0.760 16 L CB -0.623 41.453 42.059 0.029 0.000 0.910 16 L HN 0.088 nan 8.230 nan 0.000 0.437 17 A N -0.999 121.852 122.820 0.053 0.000 1.898 17 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 17 A C 2.186 179.798 177.584 0.046 0.000 1.181 17 A CA 1.409 53.484 52.037 0.064 0.000 0.620 17 A CB -0.568 18.473 19.000 0.070 0.000 0.819 17 A HN 0.466 nan 8.150 nan 0.000 0.442 18 E N 0.228 120.449 120.200 0.035 0.000 2.160 18 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 18 E C 1.834 178.448 176.600 0.023 0.000 0.991 18 E CA 0.869 57.285 56.400 0.027 0.000 0.810 18 E CB -0.152 29.561 29.700 0.021 0.000 0.742 18 E HN 0.419 nan 8.360 nan 0.000 0.466 19 K N 0.346 120.760 120.400 0.023 0.000 2.032 19 K HA -0.111 4.209 4.320 -0.000 0.000 0.209 19 K C 2.103 178.715 176.600 0.021 0.000 1.048 19 K CA 1.140 57.438 56.287 0.019 0.000 0.927 19 K CB -0.551 31.959 32.500 0.016 0.000 0.712 19 K HN 0.085 nan 8.250 nan 0.000 0.441 20 A N 1.484 124.321 122.820 0.028 0.000 1.908 20 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 20 A C 2.342 179.941 177.584 0.025 0.000 1.181 20 A CA 1.355 53.410 52.037 0.029 0.000 0.627 20 A CB -0.729 18.296 19.000 0.040 0.000 0.818 20 A HN 0.219 nan 8.150 nan 0.000 0.445 21 L N -0.400 120.839 121.223 0.027 0.000 2.265 21 L HA -0.211 4.129 4.340 -0.000 0.000 0.215 21 L C 2.735 179.615 176.870 0.017 0.000 1.117 21 L CA 0.828 55.681 54.840 0.022 0.000 0.782 21 L CB -0.429 41.644 42.059 0.024 0.000 0.914 21 L HN 0.405 nan 8.230 nan 0.000 0.441 22 Q N -0.138 119.672 119.800 0.016 0.000 2.079 22 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 22 Q C 2.484 178.491 176.000 0.011 0.000 0.974 22 Q CA 1.669 57.480 55.803 0.012 0.000 0.840 22 Q CB -0.381 28.364 28.738 0.011 0.000 0.898 22 Q HN 0.544 nan 8.270 nan 0.000 0.430 23 A N 1.265 124.092 122.820 0.012 0.000 1.841 23 A HA -0.131 4.188 4.320 -0.000 0.000 0.214 23 A C 2.389 179.979 177.584 0.010 0.000 1.195 23 A CA 2.096 54.139 52.037 0.010 0.000 0.611 23 A CB -1.051 17.955 19.000 0.010 0.000 0.835 23 A HN 0.269 nan 8.150 nan 0.000 0.443 24 V N -1.626 118.294 119.914 0.011 0.000 2.392 24 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 24 V C 2.121 178.221 176.094 0.009 0.000 1.059 24 V CA 2.603 64.909 62.300 0.010 0.000 1.051 24 V CB -1.198 30.632 31.823 0.011 0.000 0.658 24 V HN 0.645 nan 8.190 nan 0.000 0.455 25 E N 0.364 120.570 120.200 0.010 0.000 2.085 25 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 25 E C 2.054 178.658 176.600 0.007 0.000 0.994 25 E CA 2.272 58.678 56.400 0.009 0.000 0.801 25 E CB -0.211 29.495 29.700 0.009 0.000 0.743 25 E HN 0.768 nan 8.360 nan 0.000 0.453 26 I N 0.254 120.828 120.570 0.007 0.000 2.206 26 I HA -0.134 4.035 4.170 -0.000 0.000 0.239 26 I C 2.275 178.396 176.117 0.006 0.000 1.078 26 I CA 0.826 62.130 61.300 0.006 0.000 1.367 26 I CB -0.214 37.789 38.000 0.006 0.000 1.078 26 I HN 0.054 nan 8.210 nan 0.000 0.413 27 A N 0.609 123.432 122.820 0.006 0.000 2.248 27 A HA -0.140 4.180 4.320 -0.000 0.000 0.210 27 A C 2.287 179.874 177.584 0.005 0.000 1.174 27 A CA 0.972 53.012 52.037 0.005 0.000 0.750 27 A CB -0.730 18.273 19.000 0.006 0.000 0.780 27 A HN 0.385 nan 8.150 nan 0.000 0.478 28 R N 0.439 120.942 120.500 0.005 0.000 2.051 28 R HA -0.072 4.268 4.340 -0.000 0.000 0.218 28 R C 1.313 177.616 176.300 0.004 0.000 1.188 28 R CA 1.196 57.299 56.100 0.005 0.000 0.992 28 R CB -0.324 29.979 30.300 0.005 0.000 0.883 28 R HN 0.559 nan 8.270 nan 0.000 0.444 29 D N 0.015 120.417 120.400 0.004 0.000 2.378 29 D HA -0.103 4.537 4.640 -0.000 0.000 0.222 29 D C 1.300 177.602 176.300 0.003 0.000 0.980 29 D CA 1.415 55.417 54.000 0.004 0.000 0.907 29 D CB 0.281 41.083 40.800 0.004 0.000 0.899 29 D HN 0.438 nan 8.370 nan 0.000 0.527 30 T N -3.133 111.423 114.554 0.004 0.000 3.311 30 T HA 0.320 4.670 4.350 -0.000 0.000 0.239 30 T C 1.537 176.239 174.700 0.003 0.000 0.976 30 T CA 0.478 62.580 62.100 0.003 0.000 1.283 30 T CB -0.195 68.675 68.868 0.003 0.000 1.113 30 T HN 0.089 nan 8.240 nan 0.000 0.392 31 G N 1.141 109.943 108.800 0.004 0.000 2.873 31 G HA2 0.485 4.445 3.960 -0.000 0.000 0.170 31 G HA3 0.485 4.445 3.960 -0.000 0.000 0.170 31 G C -0.642 174.260 174.900 0.004 0.000 1.608 31 G CA -0.553 44.550 45.100 0.004 0.000 1.084 31 G HN 0.694 nan 8.290 nan 0.000 0.563 32 K N 0.052 120.455 120.400 0.004 0.000 2.690 32 K HA 0.388 4.708 4.320 -0.000 0.000 0.243 32 K C -0.644 175.958 176.600 0.004 0.000 0.982 32 K CA -0.523 55.766 56.287 0.004 0.000 0.955 32 K CB 0.859 33.361 32.500 0.003 0.000 1.185 32 K HN 0.553 nan 8.250 nan 0.000 0.467 33 I N -0.320 120.253 120.570 0.004 0.000 2.982 33 I HA 0.627 4.796 4.170 -0.000 0.000 0.312 33 I C -1.040 175.079 176.117 0.003 0.000 1.041 33 I CA -1.235 60.067 61.300 0.004 0.000 1.053 33 I CB 1.976 39.978 38.000 0.004 0.000 1.248 33 I HN 0.495 nan 8.210 nan 0.000 0.471 34 R N 2.441 122.942 120.500 0.002 0.000 2.500 34 R HA 0.361 4.701 4.340 -0.000 0.000 0.299 34 R C -1.411 174.888 176.300 -0.000 0.000 1.038 34 R CA -0.904 55.197 56.100 0.001 0.000 0.903 34 R CB 2.045 32.346 30.300 0.001 0.000 1.177 34 R HN 0.631 nan 8.270 nan 0.000 0.455 35 K N 0.943 121.342 120.400 -0.000 0.000 2.095 35 K HA 0.801 5.121 4.320 -0.000 0.000 0.252 35 K C 0.135 176.734 176.600 -0.002 0.000 0.977 35 K CA -0.593 55.693 56.287 -0.001 0.000 0.900 35 K CB 1.221 33.722 32.500 0.001 0.000 1.060 35 K HN 0.579 nan 8.250 nan 0.000 0.449 36 G N 0.411 109.209 108.800 -0.004 0.000 3.039 36 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.686 36 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.686 36 G C 0.356 175.253 174.900 -0.005 0.000 1.066 36 G CA -0.309 44.788 45.100 -0.004 0.000 0.774 36 G HN 0.550 nan 8.290 nan 0.000 0.591 37 T N 1.654 116.205 114.554 -0.005 0.000 2.720 37 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 37 T C 2.327 177.045 174.700 0.030 0.000 1.037 37 T CA 1.786 63.887 62.100 0.002 0.000 1.144 37 T CB -0.201 68.670 68.868 0.006 0.000 0.864 37 T HN 0.644 nan 8.240 nan 0.000 0.444 38 N N 1.078 119.789 118.700 0.020 0.000 2.166 38 N HA -0.103 4.637 4.740 -0.000 0.000 0.186 38 N C 1.784 177.300 175.510 0.010 0.000 1.019 38 N CA 1.293 54.351 53.050 0.013 0.000 0.856 38 N CB -0.095 38.392 38.487 -0.000 0.000 0.993 38 N HN 0.566 nan 8.380 nan 0.000 0.426 39 E N -1.085 119.118 120.200 0.006 0.000 2.112 39 E HA -0.043 4.307 4.350 -0.000 0.000 0.190 39 E C 1.646 178.249 176.600 0.005 0.000 0.979 39 E CA 1.149 57.550 56.400 0.003 0.000 0.814 39 E CB -0.108 29.592 29.700 0.001 0.000 0.762 39 E HN 0.331 nan 8.360 nan 0.000 0.460 40 T N 0.708 115.264 114.554 0.004 0.000 2.788 40 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 40 T C 2.015 176.719 174.700 0.007 0.000 1.044 40 T CA 1.570 63.669 62.100 -0.002 0.000 1.139 40 T CB -0.262 68.595 68.868 -0.018 0.000 0.867 40 T HN 0.147 nan 8.240 nan 0.000 0.454 41 T N 1.473 116.046 114.554 0.031 0.000 2.770 41 T HA -0.029 4.321 4.350 -0.000 0.000 0.263 41 T C 2.098 176.813 174.700 0.026 0.000 1.039 41 T CA 0.960 63.095 62.100 0.058 0.000 1.142 41 T CB -0.169 68.779 68.868 0.134 0.000 0.868 41 T HN 0.163 nan 8.240 nan 0.000 0.435 42 K N 1.603 122.010 120.400 0.013 0.000 2.113 42 K HA 0.004 4.324 4.320 -0.000 0.000 0.208 42 K C 2.269 178.872 176.600 0.004 0.000 1.047 42 K CA 1.308 57.596 56.287 0.003 0.000 0.928 42 K CB -0.758 31.741 32.500 -0.001 0.000 0.716 42 K HN 0.337 nan 8.250 nan 0.000 0.446 43 A N 0.095 122.918 122.820 0.005 0.000 1.845 43 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 43 A C 2.343 179.931 177.584 0.006 0.000 1.195 43 A CA 1.925 53.965 52.037 0.005 0.000 0.616 43 A CB -0.940 18.062 19.000 0.004 0.000 0.832 43 A HN 0.049 nan 8.150 nan 0.000 0.443 44 V N 0.292 120.210 119.914 0.007 0.000 2.252 44 V HA -0.342 3.778 4.120 -0.000 0.000 0.249 44 V C 2.436 178.535 176.094 0.009 0.000 1.056 44 V CA 2.474 64.779 62.300 0.008 0.000 1.022 44 V CB -1.085 30.739 31.823 0.002 0.000 0.641 44 V HN 0.647 nan 8.190 nan 0.000 0.445 45 E N -0.203 120.002 120.200 0.009 0.000 2.114 45 E HA -0.292 4.058 4.350 -0.000 0.000 0.199 45 E C 2.378 178.981 176.600 0.004 0.000 1.008 45 E CA 1.758 58.161 56.400 0.005 0.000 0.810 45 E CB -0.214 29.486 29.700 0.000 0.000 0.739 45 E HN 0.566 nan 8.360 nan 0.000 0.456 46 R N -0.866 119.636 120.500 0.004 0.000 2.240 46 R HA 0.058 4.398 4.340 -0.000 0.000 0.203 46 R C 1.048 177.352 176.300 0.006 0.000 1.011 46 R CA 0.492 56.594 56.100 0.004 0.000 1.007 46 R CB 0.384 30.686 30.300 0.002 0.000 0.911 46 R HN 0.217 nan 8.270 nan 0.000 0.468 47 G N 1.695 110.500 108.800 0.008 0.000 2.289 47 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.280 47 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.280 47 G C 0.295 175.201 174.900 0.010 0.000 1.089 47 G CA 0.176 45.283 45.100 0.011 0.000 0.939 47 G HN 0.398 nan 8.290 nan 0.000 0.499 48 Q N -1.264 118.542 119.800 0.009 0.000 2.185 48 Q HA 0.446 4.786 4.340 -0.000 0.000 0.234 48 Q C 1.253 177.259 176.000 0.009 0.000 0.819 48 Q CA 0.403 56.211 55.803 0.008 0.000 0.961 48 Q CB 1.066 29.808 28.738 0.006 0.000 1.140 48 Q HN 1.050 nan 8.270 nan 0.000 0.492 49 A N 1.899 124.725 122.820 0.011 0.000 2.451 49 A HA 0.138 4.458 4.320 -0.000 0.000 0.266 49 A C 0.907 178.502 177.584 0.017 0.000 1.119 49 A CA -0.081 51.963 52.037 0.013 0.000 0.786 49 A CB 0.414 19.421 19.000 0.012 0.000 1.061 49 A HN -0.061 nan 8.150 nan 0.000 0.503 50 K N 1.149 121.559 120.400 0.016 0.000 2.099 50 K HA 0.135 4.455 4.320 -0.000 0.000 0.203 50 K C -0.005 176.609 176.600 0.024 0.000 1.047 50 K CA 0.892 57.189 56.287 0.018 0.000 0.963 50 K CB -0.301 32.206 32.500 0.013 0.000 0.759 50 K HN 0.631 nan 8.250 nan 0.000 0.451 51 L N 0.605 121.842 121.223 0.024 0.000 2.482 51 L HA 0.327 4.667 4.340 -0.000 0.000 0.269 51 L C -1.344 175.545 176.870 0.030 0.000 0.967 51 L CA -0.578 54.281 54.840 0.031 0.000 0.851 51 L CB 2.094 44.167 42.059 0.023 0.000 1.242 51 L HN -0.267 nan 8.230 nan 0.000 0.404 52 V N 6.199 126.141 119.914 0.047 0.000 2.498 52 V HA 0.395 4.515 4.120 -0.000 0.000 0.279 52 V C 0.009 176.114 176.094 0.018 0.000 1.048 52 V CA -0.050 62.266 62.300 0.025 0.000 0.967 52 V CB 1.285 33.117 31.823 0.015 0.000 0.988 52 V HN 0.583 nan 8.190 nan 0.000 0.473 53 I N 6.405 126.969 120.570 -0.011 0.000 2.377 53 I HA 0.488 4.658 4.170 -0.000 0.000 0.293 53 I C -0.146 175.942 176.117 -0.049 0.000 0.987 53 I CA 0.034 61.321 61.300 -0.021 0.000 1.185 53 I CB 1.527 39.529 38.000 0.003 0.000 1.341 53 I HN 0.371 nan 8.210 nan 0.000 0.455 54 I N 5.251 125.770 120.570 -0.085 0.000 2.418 54 I HA 0.603 4.773 4.170 -0.000 0.000 0.287 54 I C 0.288 176.474 176.117 0.116 0.000 1.008 54 I CA -0.826 60.445 61.300 -0.048 0.000 1.104 54 I CB 1.726 39.629 38.000 -0.163 0.000 1.264 54 I HN 0.661 nan 8.210 nan 0.000 0.438 55 A N 5.278 128.171 122.820 0.122 0.000 2.425 55 A HA 0.234 4.554 4.320 -0.000 0.000 0.242 55 A C 0.838 178.599 177.584 0.296 0.000 1.077 55 A CA 0.016 52.152 52.037 0.166 0.000 0.781 55 A CB 0.311 19.372 19.000 0.101 0.000 1.020 55 A HN 0.864 nan 8.150 nan 0.000 0.494 56 E N -0.071 120.263 120.200 0.224 0.000 2.364 56 E HA -0.062 4.288 4.350 -0.000 0.000 0.196 56 E C -0.237 176.453 176.600 0.150 0.000 0.990 56 E CA 0.610 57.112 56.400 0.171 0.000 0.886 56 E CB 0.176 29.894 29.700 0.030 0.000 0.866 56 E HN 0.854 nan 8.360 nan 0.000 0.493 57 D N 0.759 121.242 120.400 0.140 0.000 2.460 57 D HA 0.017 4.657 4.640 -0.000 0.000 0.229 57 D C 0.227 176.604 176.300 0.129 0.000 1.170 57 D CA -0.241 53.824 54.000 0.108 0.000 0.827 57 D CB -0.095 40.742 40.800 0.061 0.000 0.973 57 D HN -0.199 nan 8.370 nan 0.000 0.496 58 V N 1.351 121.385 119.914 0.199 0.000 2.485 58 V HA 0.157 4.277 4.120 -0.000 0.000 0.287 58 V C 0.017 176.171 176.094 0.100 0.000 1.022 58 V CA 0.052 62.413 62.300 0.102 0.000 1.067 58 V CB 0.478 32.290 31.823 -0.018 0.000 0.967 58 V HN 0.258 nan 8.190 nan 0.000 0.479 59 D N 5.903 126.334 120.400 0.051 0.000 2.686 59 D HA 0.605 5.244 4.640 -0.000 0.000 0.249 59 D C -2.498 173.813 176.300 0.018 0.000 1.260 59 D CA -1.223 52.804 54.000 0.045 0.000 0.910 59 D CB 2.033 42.861 40.800 0.046 0.000 1.323 59 D HN 0.348 nan 8.370 nan 0.000 0.561 60 P HA 0.302 nan 4.420 nan 0.000 0.279 60 P C 0.302 177.600 177.300 -0.004 0.000 1.252 60 P CA -0.538 62.572 63.100 0.016 0.000 0.811 60 P CB 0.920 32.625 31.700 0.009 0.000 1.035 61 E N 0.548 120.765 120.200 0.027 0.000 2.265 61 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 61 E C 1.002 177.538 176.600 -0.107 0.000 0.996 61 E CA 0.905 57.298 56.400 -0.010 0.000 0.832 61 E CB 0.003 29.805 29.700 0.170 0.000 0.756 61 E HN 0.588 nan 8.360 nan 0.000 0.491 62 E N 0.579 120.757 120.200 -0.035 0.000 2.409 62 E HA -0.134 4.216 4.350 -0.000 0.000 0.198 62 E C 1.866 178.466 176.600 0.001 0.000 1.024 62 E CA 0.423 56.816 56.400 -0.011 0.000 0.861 62 E CB 0.052 29.756 29.700 0.006 0.000 0.788 62 E HN 0.267 nan 8.360 nan 0.000 0.521 63 I N 1.077 121.618 120.570 -0.049 0.000 2.202 63 I HA -0.165 4.005 4.170 -0.000 0.000 0.242 63 I C 2.469 178.541 176.117 -0.076 0.000 1.091 63 I CA 1.190 62.471 61.300 -0.032 0.000 1.368 63 I CB -0.980 36.984 38.000 -0.060 0.000 1.058 63 I HN 0.055 nan 8.210 nan 0.000 0.410 64 V N -2.275 117.457 119.914 -0.302 0.000 3.605 64 V HA 0.463 4.583 4.120 -0.000 0.000 0.284 64 V C 2.064 177.794 176.094 -0.607 0.000 1.386 64 V CA 0.481 62.480 62.300 -0.503 0.000 1.053 64 V CB -0.360 31.145 31.823 -0.530 0.000 0.857 64 V HN 0.160 nan 8.190 nan 0.000 0.436 65 A N 1.428 123.993 122.820 -0.425 0.000 2.209 65 A HA -0.076 4.244 4.320 -0.000 0.000 0.212 65 A C 1.975 179.469 177.584 -0.150 0.000 1.158 65 A CA 1.269 53.160 52.037 -0.243 0.000 0.742 65 A CB -1.007 17.949 19.000 -0.075 0.000 0.790 65 A HN 0.936 nan 8.150 nan 0.000 0.472 66 H N -1.568 117.430 119.070 -0.120 0.000 2.539 66 H HA 0.229 4.785 4.556 -0.000 0.000 0.267 66 H C 1.476 176.732 175.328 -0.120 0.000 0.982 66 H CA 0.462 56.454 56.048 -0.093 0.000 1.146 66 H CB -0.277 29.437 29.762 -0.079 0.000 1.382 66 H HN 0.429 nan 8.280 nan 0.000 0.577 67 L N 0.751 121.655 121.223 -0.532 0.000 2.084 67 L HA 0.044 4.384 4.340 -0.000 0.000 0.202 67 L C -0.356 176.261 176.870 -0.421 0.000 1.074 67 L CA 0.483 55.051 54.840 -0.453 0.000 0.757 67 L CB -1.012 40.740 42.059 -0.512 0.000 0.918 67 L HN 0.231 nan 8.230 nan 0.000 0.444 68 P HA -0.111 nan 4.420 nan 0.000 0.215 68 P C -1.483 175.604 177.300 -0.354 0.000 1.153 68 P CA 1.515 64.166 63.100 -0.749 0.000 0.853 68 P CB -1.039 30.405 31.700 -0.427 0.000 0.788 69 P HA -0.097 nan 4.420 nan 0.000 0.223 69 P C 1.532 178.807 177.300 -0.043 0.000 1.151 69 P CA 0.728 63.797 63.100 -0.051 0.000 0.787 69 P CB -0.342 31.351 31.700 -0.012 0.000 0.788 70 L N -0.607 120.573 121.223 -0.072 0.000 2.068 70 L HA -0.081 4.259 4.340 -0.000 0.000 0.204 70 L C 2.077 178.927 176.870 -0.034 0.000 1.076 70 L CA 1.799 56.621 54.840 -0.031 0.000 0.753 70 L CB -1.317 40.740 42.059 -0.003 0.000 0.910 70 L HN -0.036 nan 8.230 nan 0.000 0.439 71 C N -0.181 119.066 119.300 -0.089 0.000 2.413 71 C HA -0.151 4.308 4.460 -0.000 0.000 0.277 71 C C 2.563 177.591 174.990 0.062 0.000 1.265 71 C CA 0.748 59.756 59.018 -0.017 0.000 1.752 71 C CB -0.976 26.736 27.740 -0.047 0.000 1.998 71 C HN 0.550 nan 8.230 nan 0.000 0.489 72 E N 0.951 121.188 120.200 0.062 0.000 2.038 72 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 72 E C 2.010 178.647 176.600 0.061 0.000 1.000 72 E CA 1.602 58.060 56.400 0.096 0.000 0.803 72 E CB -0.414 29.341 29.700 0.091 0.000 0.750 72 E HN 0.680 nan 8.360 nan 0.000 0.448 73 E N 0.215 120.437 120.200 0.038 0.000 2.160 73 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 73 E C 0.968 177.586 176.600 0.030 0.000 0.991 73 E CA 1.217 57.635 56.400 0.030 0.000 0.810 73 E CB 0.164 29.875 29.700 0.020 0.000 0.742 73 E HN -0.073 nan 8.360 nan 0.000 0.466 74 K N 0.495 120.914 120.400 0.032 0.000 2.372 74 K HA 0.075 4.395 4.320 -0.000 0.000 0.200 74 K C -0.495 176.130 176.600 0.043 0.000 1.022 74 K CA 0.220 56.526 56.287 0.031 0.000 1.125 74 K CB 0.381 32.896 32.500 0.024 0.000 0.855 74 K HN 0.216 nan 8.250 nan 0.000 0.524 75 E N 1.063 121.297 120.200 0.057 0.000 2.165 75 E HA -0.225 4.125 4.350 -0.000 0.000 0.203 75 E C -0.623 176.018 176.600 0.070 0.000 1.335 75 E CA 0.407 56.847 56.400 0.067 0.000 0.708 75 E CB -1.458 28.270 29.700 0.048 0.000 1.105 75 E HN 0.329 nan 8.360 nan 0.000 0.346 76 I N 0.645 121.271 120.570 0.093 0.000 2.406 76 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 76 I C -2.136 174.072 176.117 0.152 0.000 0.999 76 I CA -2.568 58.787 61.300 0.092 0.000 1.124 76 I CB 1.554 39.596 38.000 0.070 0.000 1.289 76 I HN -0.155 nan 8.210 nan 0.000 0.441 77 P HA 0.070 nan 4.420 nan 0.000 0.268 77 P C -1.599 175.786 177.300 0.141 0.000 1.204 77 P CA 0.311 63.459 63.100 0.079 0.000 0.768 77 P CB 0.130 31.845 31.700 0.025 0.000 0.842 78 Y N 1.826 122.140 120.300 0.023 0.000 2.470 78 Y HA 0.792 5.342 4.550 -0.000 0.000 0.341 78 Y C -1.530 174.346 175.900 -0.040 0.000 1.021 78 Y CA -1.583 56.486 58.100 -0.052 0.000 1.025 78 Y CB 1.031 39.415 38.460 -0.128 0.000 1.266 78 Y HN 0.209 nan 8.280 nan 0.000 0.448 79 I N 2.807 123.357 120.570 -0.034 0.000 2.892 79 I HA 0.613 4.783 4.170 -0.000 0.000 0.306 79 I C -1.790 174.239 176.117 -0.146 0.000 1.078 79 I CA -1.904 59.382 61.300 -0.022 0.000 1.032 79 I CB 1.801 39.839 38.000 0.064 0.000 1.229 79 I HN 0.667 nan 8.210 nan 0.000 0.435 80 Y N 4.725 125.095 120.300 0.117 0.000 2.387 80 Y HA 0.689 5.239 4.550 -0.000 0.000 0.330 80 Y C 0.026 175.967 175.900 0.069 0.000 1.133 80 Y CA -0.700 57.447 58.100 0.078 0.000 1.152 80 Y CB 1.532 40.003 38.460 0.018 0.000 1.215 80 Y HN 0.401 nan 8.280 nan 0.000 0.466 81 V N -0.639 119.400 119.914 0.209 0.000 2.914 81 V HA 0.534 4.654 4.120 -0.000 0.000 0.314 81 V C -2.646 173.518 176.094 0.118 0.000 1.084 81 V CA -2.657 59.722 62.300 0.132 0.000 0.963 81 V CB 2.057 33.933 31.823 0.087 0.000 1.025 81 V HN 0.448 nan 8.190 nan 0.000 0.432 82 P HA -0.031 nan 4.420 nan 0.000 0.215 82 P C 0.545 177.880 177.300 0.059 0.000 1.157 82 P CA 1.432 64.567 63.100 0.059 0.000 0.868 82 P CB 0.232 31.957 31.700 0.042 0.000 0.788 83 S N -1.369 114.364 115.700 0.055 0.000 2.532 83 S HA 0.271 4.741 4.470 -0.000 0.000 0.299 83 S C 0.929 175.558 174.600 0.048 0.000 1.105 83 S CA -0.833 57.395 58.200 0.047 0.000 1.018 83 S CB 0.806 64.027 63.200 0.034 0.000 1.021 83 S HN 0.022 nan 8.310 nan 0.000 0.483 84 K N 3.215 123.643 120.400 0.047 0.000 2.365 84 K HA 0.013 4.333 4.320 -0.000 0.000 0.199 84 K C 1.488 178.104 176.600 0.026 0.000 1.045 84 K CA 0.846 57.156 56.287 0.038 0.000 0.962 84 K CB -0.064 32.457 32.500 0.037 0.000 0.759 84 K HN 0.384 nan 8.250 nan 0.000 0.469 85 K N 2.453 122.869 120.400 0.025 0.000 2.076 85 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 85 K C 2.004 178.616 176.600 0.019 0.000 1.051 85 K CA 1.622 57.921 56.287 0.019 0.000 0.949 85 K CB 0.035 32.545 32.500 0.018 0.000 0.726 85 K HN 0.469 nan 8.250 nan 0.000 0.443 86 E N 0.193 120.406 120.200 0.022 0.000 2.158 86 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 86 E C 1.997 178.610 176.600 0.021 0.000 0.982 86 E CA 0.834 57.246 56.400 0.020 0.000 0.823 86 E CB -0.389 29.324 29.700 0.022 0.000 0.766 86 E HN 0.235 nan 8.360 nan 0.000 0.468 87 L N 1.657 122.895 121.223 0.025 0.000 2.083 87 L HA 0.033 4.373 4.340 -0.000 0.000 0.209 87 L C 2.245 179.125 176.870 0.017 0.000 1.083 87 L CA 2.163 57.017 54.840 0.023 0.000 0.752 87 L CB -0.648 41.428 42.059 0.028 0.000 0.899 87 L HN 0.251 nan 8.230 nan 0.000 0.433 88 G N -1.085 107.725 108.800 0.015 0.000 2.434 88 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.214 88 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.214 88 G C 1.616 176.522 174.900 0.010 0.000 1.202 88 G CA 0.697 45.804 45.100 0.011 0.000 0.788 88 G HN 0.582 nan 8.290 nan 0.000 0.539 89 A N 0.972 123.799 122.820 0.011 0.000 1.978 89 A HA 0.261 4.581 4.320 -0.000 0.000 0.220 89 A C 2.428 180.018 177.584 0.010 0.000 1.170 89 A CA 2.027 54.070 52.037 0.010 0.000 0.636 89 A CB -0.552 18.454 19.000 0.011 0.000 0.810 89 A HN 0.947 nan 8.150 nan 0.000 0.448 90 A N -1.371 121.455 122.820 0.012 0.000 2.346 90 A HA 0.565 4.884 4.320 -0.000 0.000 0.242 90 A C 1.013 178.603 177.584 0.010 0.000 1.323 90 A CA 0.767 52.811 52.037 0.011 0.000 0.940 90 A CB -0.772 18.236 19.000 0.014 0.000 0.943 90 A HN 1.231 nan 8.150 nan 0.000 0.501 91 A N -1.827 120.998 122.820 0.008 0.000 2.573 91 A HA 0.498 4.818 4.320 -0.000 0.000 0.269 91 A C 1.276 178.863 177.584 0.006 0.000 0.901 91 A CA 0.635 52.676 52.037 0.007 0.000 1.066 91 A CB -0.740 18.264 19.000 0.007 0.000 1.221 91 A HN 1.760 nan 8.150 nan 0.000 0.483 92 G N 0.377 109.181 108.800 0.006 0.000 2.175 92 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.265 92 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.265 92 G C 0.312 175.214 174.900 0.004 0.000 0.979 92 G CA 0.948 46.051 45.100 0.005 0.000 0.663 92 G HN 1.811 nan 8.290 nan 0.000 0.533 93 I N -3.805 116.768 120.570 0.005 0.000 2.569 93 I HA 0.865 5.035 4.170 -0.000 0.000 0.296 93 I C 0.365 176.485 176.117 0.005 0.000 1.028 93 I CA -1.263 60.040 61.300 0.005 0.000 1.082 93 I CB 2.030 40.032 38.000 0.004 0.000 1.264 93 I HN -0.155 nan 8.210 nan 0.000 0.429 94 E N 3.229 123.432 120.200 0.005 0.000 2.437 94 E HA 0.174 4.524 4.350 -0.000 0.000 0.189 94 E C 0.305 176.908 176.600 0.006 0.000 1.054 94 E CA 0.135 56.538 56.400 0.005 0.000 0.874 94 E CB 0.272 29.974 29.700 0.005 0.000 1.011 94 E HN 0.634 nan 8.360 nan 0.000 0.474 95 V N -0.428 119.489 119.914 0.006 0.000 5.342 95 V HA 0.666 4.786 4.120 -0.000 0.000 0.274 95 V C 0.523 176.621 176.094 0.007 0.000 1.432 95 V CA -0.490 61.814 62.300 0.006 0.000 0.695 95 V CB 0.537 32.363 31.823 0.004 0.000 1.334 95 V HN 0.085 nan 8.190 nan 0.000 0.400 96 A N -0.864 121.960 122.820 0.007 0.000 2.435 96 A HA 0.917 5.237 4.320 -0.000 0.000 0.304 96 A C -0.680 176.909 177.584 0.007 0.000 1.064 96 A CA -0.184 51.858 52.037 0.009 0.000 0.727 96 A CB 1.611 20.618 19.000 0.011 0.000 1.284 96 A HN 1.429 nan 8.150 nan 0.000 0.415 97 A N 0.371 123.197 122.820 0.009 0.000 2.359 97 A HA 0.688 5.008 4.320 -0.000 0.000 0.303 97 A C 0.544 178.131 177.584 0.004 0.000 1.066 97 A CA 0.119 52.158 52.037 0.004 0.000 0.730 97 A CB 1.129 20.131 19.000 0.003 0.000 1.211 97 A HN 2.092 nan 8.150 nan 0.000 0.439 98 A N 1.226 124.042 122.820 -0.006 0.000 2.123 98 A HA 0.487 4.807 4.320 -0.000 0.000 0.214 98 A C 0.995 178.562 177.584 -0.028 0.000 1.152 98 A CA 1.267 53.295 52.037 -0.014 0.000 0.728 98 A CB -0.066 18.912 19.000 -0.036 0.000 0.814 98 A HN 1.638 nan 8.150 nan 0.000 0.464 99 S N -0.895 114.788 115.700 -0.028 0.000 2.592 99 S HA 0.528 4.998 4.470 -0.000 0.000 0.275 99 S C -1.378 173.207 174.600 -0.025 0.000 1.169 99 S CA -0.448 57.726 58.200 -0.042 0.000 0.958 99 S CB 1.074 64.230 63.200 -0.073 0.000 1.095 99 S HN 0.363 nan 8.310 nan 0.000 0.471 100 V N 2.674 122.575 119.914 -0.021 0.000 2.823 100 V HA 0.988 5.108 4.120 -0.000 0.000 0.312 100 V C -0.068 176.020 176.094 -0.011 0.000 1.072 100 V CA -0.626 61.667 62.300 -0.011 0.000 0.937 100 V CB 1.822 33.644 31.823 -0.001 0.000 1.013 100 V HN 1.180 nan 8.190 nan 0.000 0.430 101 A N 3.963 126.780 122.820 -0.005 0.000 2.499 101 A HA 0.629 4.949 4.320 -0.000 0.000 0.280 101 A C -0.544 177.042 177.584 0.003 0.000 1.135 101 A CA -0.437 51.599 52.037 -0.001 0.000 0.744 101 A CB 0.747 19.745 19.000 -0.003 0.000 1.213 101 A HN 1.102 nan 8.150 nan 0.000 0.434 102 I N 4.909 125.483 120.570 0.006 0.000 2.576 102 I HA 0.027 4.197 4.170 -0.000 0.000 0.288 102 I C 0.341 176.462 176.117 0.007 0.000 1.126 102 I CA -0.251 61.053 61.300 0.007 0.000 1.362 102 I CB 0.142 38.147 38.000 0.008 0.000 1.419 102 I HN 0.635 nan 8.210 nan 0.000 0.533 103 I N 5.326 125.900 120.570 0.006 0.000 2.179 103 I HA -0.081 4.089 4.170 -0.000 0.000 0.242 103 I C 0.828 176.949 176.117 0.006 0.000 1.088 103 I CA 1.327 62.631 61.300 0.006 0.000 1.357 103 I CB -0.817 37.185 38.000 0.005 0.000 1.051 103 I HN 0.660 nan 8.210 nan 0.000 0.409 104 E N 0.365 120.568 120.200 0.006 0.000 2.246 104 E HA 0.409 4.759 4.350 -0.000 0.000 0.266 104 E C -2.542 174.062 176.600 0.005 0.000 0.880 104 E CA -2.279 54.124 56.400 0.005 0.000 0.762 104 E CB 2.287 31.990 29.700 0.004 0.000 1.180 104 E HN -0.097 nan 8.360 nan 0.000 0.416 105 P HA 0.296 nan 4.420 nan 0.000 0.274 105 P C -0.272 177.031 177.300 0.005 0.000 1.231 105 P CA -0.228 62.875 63.100 0.005 0.000 0.790 105 P CB 1.337 33.041 31.700 0.005 0.000 0.951 106 G N 1.184 109.986 108.800 0.005 0.000 3.194 106 G HA2 0.166 4.126 3.960 -0.000 0.000 0.160 106 G HA3 0.166 4.126 3.960 -0.000 0.000 0.160 106 G C 0.620 175.522 174.900 0.004 0.000 1.267 106 G CA -0.252 44.851 45.100 0.004 0.000 0.962 106 G HN 0.184 nan 8.290 nan 0.000 0.612 107 K N 0.262 120.664 120.400 0.004 0.000 2.362 107 K HA 0.037 4.357 4.320 -0.000 0.000 0.202 107 K C 1.822 178.424 176.600 0.003 0.000 1.045 107 K CA 1.118 57.407 56.287 0.003 0.000 0.936 107 K CB -0.283 32.218 32.500 0.003 0.000 0.747 107 K HN 0.348 nan 8.250 nan 0.000 0.467 108 A N 0.171 122.994 122.820 0.004 0.000 2.797 108 A HA 0.129 4.449 4.320 -0.000 0.000 0.287 108 A C 1.146 178.732 177.584 0.004 0.000 1.369 108 A CA -0.225 51.815 52.037 0.004 0.000 0.968 108 A CB -0.217 18.786 19.000 0.006 0.000 1.069 108 A HN 0.123 nan 8.150 nan 0.000 0.571 109 R N -0.028 120.473 120.500 0.003 0.000 2.092 109 R HA -0.120 4.219 4.340 -0.000 0.000 0.231 109 R C 0.765 177.066 176.300 0.002 0.000 1.119 109 R CA 1.865 57.967 56.100 0.003 0.000 0.970 109 R CB -0.074 30.228 30.300 0.003 0.000 0.864 109 R HN 0.595 nan 8.270 nan 0.000 0.440 110 D N 0.784 121.185 120.400 0.001 0.000 2.091 110 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 110 D C 1.687 177.987 176.300 -0.001 0.000 0.980 110 D CA 0.490 54.490 54.000 -0.000 0.000 0.831 110 D CB -0.276 40.523 40.800 -0.000 0.000 0.987 110 D HN -0.026 nan 8.370 nan 0.000 0.460 111 L N 0.745 121.969 121.223 0.001 0.000 2.189 111 L HA -0.141 4.199 4.340 -0.000 0.000 0.214 111 L C 1.825 178.696 176.870 0.001 0.000 1.097 111 L CA 1.319 56.160 54.840 0.001 0.000 0.764 111 L CB -0.254 41.806 42.059 0.003 0.000 0.900 111 L HN -0.031 nan 8.230 nan 0.000 0.436 112 V N -0.619 119.296 119.914 0.002 0.000 2.346 112 V HA -0.223 3.897 4.120 -0.000 0.000 0.244 112 V C 2.491 178.585 176.094 -0.001 0.000 1.037 112 V CA 1.645 63.947 62.300 0.003 0.000 1.029 112 V CB -0.453 31.373 31.823 0.005 0.000 0.663 112 V HN 0.579 nan 8.190 nan 0.000 0.454 113 E N 0.267 120.466 120.200 -0.002 0.000 2.209 113 E HA -0.301 4.049 4.350 -0.000 0.000 0.196 113 E C 2.164 178.759 176.600 -0.009 0.000 0.993 113 E CA 1.533 57.931 56.400 -0.004 0.000 0.819 113 E CB -0.045 29.653 29.700 -0.003 0.000 0.745 113 E HN 0.749 nan 8.360 nan 0.000 0.477 114 E N 0.244 120.439 120.200 -0.008 0.000 2.152 114 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 114 E C 1.978 178.567 176.600 -0.018 0.000 0.983 114 E CA 0.810 57.203 56.400 -0.012 0.000 0.818 114 E CB 0.002 29.697 29.700 -0.009 0.000 0.758 114 E HN 0.400 nan 8.360 nan 0.000 0.467 115 I N 0.858 121.420 120.570 -0.015 0.000 2.406 115 I HA -0.100 4.070 4.170 -0.000 0.000 0.249 115 I C 2.569 178.665 176.117 -0.035 0.000 1.122 115 I CA 0.704 61.993 61.300 -0.019 0.000 1.431 115 I CB -0.250 37.747 38.000 -0.006 0.000 1.087 115 I HN 0.129 nan 8.210 nan 0.000 0.424 116 A N 0.837 123.640 122.820 -0.029 0.000 1.978 116 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 116 A C 2.304 179.857 177.584 -0.051 0.000 1.170 116 A CA 1.961 53.976 52.037 -0.037 0.000 0.636 116 A CB -0.590 18.399 19.000 -0.019 0.000 0.810 116 A HN 0.453 nan 8.150 nan 0.000 0.448 117 M N -0.084 119.491 119.600 -0.043 0.000 2.117 117 M HA -0.110 4.369 4.480 -0.000 0.000 0.262 117 M C 1.631 177.889 176.300 -0.070 0.000 1.065 117 M CA 2.042 57.314 55.300 -0.047 0.000 1.114 117 M CB -0.215 32.364 32.600 -0.035 0.000 1.361 117 M HN 0.262 nan 8.290 nan 0.000 0.408 118 K N -0.315 120.039 120.400 -0.076 0.000 2.365 118 K HA 0.031 4.351 4.320 -0.000 0.000 0.197 118 K C 1.830 178.324 176.600 -0.176 0.000 1.042 118 K CA 1.200 57.426 56.287 -0.102 0.000 0.987 118 K CB -0.176 32.281 32.500 -0.073 0.000 0.779 118 K HN 0.513 nan 8.250 nan 0.000 0.484 119 V N -0.744 119.058 119.914 -0.187 0.000 2.407 119 V HA -0.065 4.054 4.120 -0.000 0.000 0.245 119 V C 2.219 178.129 176.094 -0.307 0.000 1.041 119 V CA 1.223 63.330 62.300 -0.322 0.000 1.040 119 V CB -0.448 31.235 31.823 -0.234 0.000 0.671 119 V HN -0.016 nan 8.190 nan 0.000 0.455 120 K N 1.214 121.510 120.400 -0.174 0.000 2.152 120 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 120 K C 2.033 178.553 176.600 -0.135 0.000 1.048 120 K CA 1.932 58.145 56.287 -0.124 0.000 0.933 120 K CB -0.603 31.853 32.500 -0.072 0.000 0.721 120 K HN 0.699 nan 8.250 nan 0.000 0.447 121 E N -0.498 119.613 120.200 -0.150 0.000 2.204 121 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 121 E C 0.581 177.074 176.600 -0.178 0.000 0.989 121 E CA 0.574 56.894 56.400 -0.134 0.000 0.824 121 E CB 0.052 29.684 29.700 -0.115 0.000 0.756 121 E HN 0.252 nan 8.360 nan 0.000 0.477 122 L N 0.968 122.008 121.223 -0.305 0.000 2.851 122 L HA 0.272 4.612 4.340 -0.000 0.000 0.237 122 L C 0.048 176.702 176.870 -0.359 0.000 1.257 122 L CA -0.065 54.530 54.840 -0.408 0.000 1.061 122 L CB -0.026 41.591 42.059 -0.737 0.000 1.372 122 L HN 0.059 nan 8.230 nan 0.000 0.493 123 M N 0.000 119.493 119.600 -0.178 0.000 2.572 123 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 123 M CA 0.000 55.269 55.300 -0.051 0.000 0.988 123 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 123 M HN 0.000 nan 8.290 nan 0.000 0.411