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 2otl_1_F DATA FIRST_RESID 1 DATA SEQUENCE PVYVDFDVPA DLEDDALEAL EVARDTGAVK KGTNETTKSI ERGSAELVFV DATA SEQUENCE AEDVQPEEIV MHIPELADEK GVPFIFVEQQ DDLGHAAGLE VGSAAAAVTD DATA SEQUENCE AGEADADVED IADKVEELR 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.025 177.300 -0.458 0.000 1.155 1 P CA 0.000 62.754 63.100 -0.576 0.000 0.800 1 P CB 0.000 31.511 31.700 -0.315 0.000 0.726 2 V N -0.061 119.662 119.914 -0.319 0.000 2.515 2 V HA -0.159 3.961 4.120 -0.000 0.000 0.250 2 V C 2.019 178.073 176.094 -0.067 0.000 1.058 2 V CA 1.996 64.225 62.300 -0.120 0.000 1.064 2 V CB -1.372 30.453 31.823 0.004 0.000 0.675 2 V HN 0.473 nan 8.190 nan 0.000 0.461 3 Y N -0.119 120.131 120.300 -0.083 0.000 2.466 3 Y HA 0.686 5.236 4.550 0.000 0.000 0.272 3 Y C 0.626 176.486 175.900 -0.068 0.000 1.169 3 Y CA -0.745 57.325 58.100 -0.049 0.000 1.285 3 Y CB -0.754 37.688 38.460 -0.030 0.000 1.078 3 Y HN 0.058 nan 8.280 nan 0.000 0.523 4 V N 2.857 122.479 119.914 -0.486 0.000 2.370 4 V HA 0.143 4.263 4.120 -0.000 0.000 0.279 4 V C -0.105 175.818 176.094 -0.285 0.000 1.029 4 V CA -0.577 61.351 62.300 -0.619 0.000 0.870 4 V CB 1.468 32.632 31.823 -1.097 0.000 0.984 4 V HN 0.370 nan 8.190 nan 0.000 0.451 5 D N 3.582 123.909 120.400 -0.121 0.000 2.449 5 D HA 0.159 4.799 4.640 -0.000 0.000 0.210 5 D C -0.077 176.307 176.300 0.139 0.000 1.094 5 D CA 0.710 54.735 54.000 0.041 0.000 0.846 5 D CB 1.037 41.955 40.800 0.197 0.000 1.003 5 D HN 0.550 nan 8.370 nan 0.000 0.504 6 F N 0.206 120.257 119.950 0.168 0.000 2.578 6 F HA 0.515 5.042 4.527 -0.000 0.000 0.311 6 F C -0.931 174.947 175.800 0.131 0.000 1.094 6 F CA -1.530 56.545 58.000 0.125 0.000 0.923 6 F CB 1.242 40.308 39.000 0.111 0.000 1.230 6 F HN -0.426 nan 8.300 nan 0.000 0.450 7 D N 2.141 122.702 120.400 0.269 0.000 2.249 7 D HA 0.429 5.069 4.640 -0.000 0.000 0.246 7 D C -0.980 175.472 176.300 0.253 0.000 1.114 7 D CA -0.178 53.926 54.000 0.173 0.000 0.854 7 D CB 1.910 42.760 40.800 0.083 0.000 1.132 7 D HN 0.486 nan 8.370 nan 0.000 0.461 8 V N 6.230 126.290 119.914 0.244 0.000 2.350 8 V HA 0.317 4.437 4.120 -0.000 0.000 0.276 8 V C -1.862 174.309 176.094 0.128 0.000 1.028 8 V CA -1.582 60.849 62.300 0.219 0.000 0.860 8 V CB 1.194 33.181 31.823 0.274 0.000 0.990 8 V HN 0.584 nan 8.190 nan 0.000 0.453 9 P HA 0.075 nan 4.420 nan 0.000 0.265 9 P C 0.856 178.195 177.300 0.064 0.000 1.187 9 P CA 0.167 63.305 63.100 0.063 0.000 0.766 9 P CB 0.793 32.520 31.700 0.045 0.000 0.820 10 A N 3.218 126.070 122.820 0.054 0.000 1.948 10 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 10 A C 1.606 179.222 177.584 0.053 0.000 1.177 10 A CA 2.345 54.414 52.037 0.054 0.000 0.636 10 A CB -1.304 17.721 19.000 0.041 0.000 0.815 10 A HN 0.589 nan 8.150 nan 0.000 0.449 11 D N -0.417 120.009 120.400 0.044 0.000 2.097 11 D HA -0.119 4.521 4.640 -0.000 0.000 0.195 11 D C 1.836 178.162 176.300 0.045 0.000 0.989 11 D CA 1.110 55.133 54.000 0.039 0.000 0.827 11 D CB -0.216 40.601 40.800 0.028 0.000 0.966 11 D HN 0.404 nan 8.370 nan 0.000 0.456 12 L N 0.555 121.806 121.223 0.045 0.000 2.046 12 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 12 L C 2.347 179.258 176.870 0.070 0.000 1.077 12 L CA 1.318 56.185 54.840 0.045 0.000 0.747 12 L CB -0.127 41.955 42.059 0.037 0.000 0.896 12 L HN 0.082 nan 8.230 nan 0.000 0.432 13 E N -0.257 119.996 120.200 0.088 0.000 2.077 13 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 13 E C 1.635 178.308 176.600 0.122 0.000 0.989 13 E CA 1.542 58.015 56.400 0.121 0.000 0.800 13 E CB 0.106 29.880 29.700 0.123 0.000 0.746 13 E HN 0.493 nan 8.360 nan 0.000 0.452 14 D N 0.821 121.276 120.400 0.090 0.000 2.097 14 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 14 D C 1.559 177.909 176.300 0.083 0.000 0.989 14 D CA 1.134 55.181 54.000 0.079 0.000 0.827 14 D CB -0.346 40.488 40.800 0.058 0.000 0.966 14 D HN 0.242 nan 8.370 nan 0.000 0.456 15 D N 0.783 121.228 120.400 0.075 0.000 2.117 15 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 15 D C 2.071 178.434 176.300 0.106 0.000 0.987 15 D CA 1.288 55.330 54.000 0.070 0.000 0.829 15 D CB -0.365 40.465 40.800 0.049 0.000 0.961 15 D HN 0.133 nan 8.370 nan 0.000 0.460 16 A N 0.901 123.809 122.820 0.146 0.000 1.865 16 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 16 A C 2.420 180.217 177.584 0.354 0.000 1.191 16 A CA 1.184 53.383 52.037 0.270 0.000 0.623 16 A CB -0.925 18.242 19.000 0.279 0.000 0.826 16 A HN 0.231 nan 8.150 nan 0.000 0.444 17 L N -0.798 120.570 121.223 0.243 0.000 2.131 17 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 17 L C 2.550 179.441 176.870 0.036 0.000 1.092 17 L CA 1.464 56.360 54.840 0.094 0.000 0.759 17 L CB -0.737 41.373 42.059 0.085 0.000 0.903 17 L HN 0.492 nan 8.230 nan 0.000 0.435 18 E N 0.548 120.787 120.200 0.064 0.000 2.058 18 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 18 E C 2.344 178.962 176.600 0.030 0.000 0.997 18 E CA 1.302 57.726 56.400 0.040 0.000 0.801 18 E CB -0.187 29.540 29.700 0.046 0.000 0.746 18 E HN 0.515 nan 8.360 nan 0.000 0.450 19 A N 1.036 123.893 122.820 0.062 0.000 1.972 19 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 19 A C 2.123 179.723 177.584 0.027 0.000 1.169 19 A CA 0.892 52.967 52.037 0.064 0.000 0.635 19 A CB -0.411 18.659 19.000 0.118 0.000 0.810 19 A HN 0.187 nan 8.150 nan 0.000 0.446 20 L N 0.158 121.363 121.223 -0.030 0.000 2.046 20 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 20 L C 2.193 178.987 176.870 -0.127 0.000 1.077 20 L CA 2.349 57.084 54.840 -0.175 0.000 0.747 20 L CB -0.696 41.088 42.059 -0.460 0.000 0.896 20 L HN 0.528 nan 8.230 nan 0.000 0.432 21 E N -0.907 119.236 120.200 -0.095 0.000 2.051 21 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 21 E C 2.136 178.703 176.600 -0.054 0.000 0.991 21 E CA 1.787 58.138 56.400 -0.083 0.000 0.799 21 E CB -0.332 29.330 29.700 -0.063 0.000 0.748 21 E HN 0.542 nan 8.360 nan 0.000 0.449 22 V N -1.286 118.610 119.914 -0.030 0.000 2.809 22 V HA 0.018 4.138 4.120 -0.000 0.000 0.256 22 V C 2.088 178.172 176.094 -0.015 0.000 1.080 22 V CA 1.356 63.646 62.300 -0.017 0.000 1.102 22 V CB -0.405 31.416 31.823 -0.002 0.000 0.705 22 V HN 0.204 nan 8.190 nan 0.000 0.475 23 A N 2.362 125.170 122.820 -0.020 0.000 1.897 23 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 23 A C 2.454 180.023 177.584 -0.025 0.000 1.181 23 A CA 1.632 53.661 52.037 -0.013 0.000 0.620 23 A CB -0.487 18.511 19.000 -0.005 0.000 0.821 23 A HN 0.757 nan 8.150 nan 0.000 0.443 24 R N -0.521 119.951 120.500 -0.047 0.000 2.090 24 R HA -0.066 4.274 4.340 -0.000 0.000 0.228 24 R C 0.972 177.250 176.300 -0.037 0.000 1.110 24 R CA 1.580 57.651 56.100 -0.049 0.000 0.973 24 R CB -0.637 29.620 30.300 -0.073 0.000 0.869 24 R HN 0.283 nan 8.270 nan 0.000 0.440 25 D N 0.264 120.643 120.400 -0.036 0.000 2.224 25 D HA -0.045 4.595 4.640 -0.000 0.000 0.205 25 D C 1.158 177.448 176.300 -0.017 0.000 0.965 25 D CA 1.527 55.511 54.000 -0.027 0.000 0.852 25 D CB 0.171 40.955 40.800 -0.027 0.000 0.947 25 D HN 0.339 nan 8.370 nan 0.000 0.494 26 T N -0.323 114.222 114.554 -0.014 0.000 3.535 26 T HA 0.221 4.571 4.350 -0.000 0.000 0.223 26 T C 1.420 176.117 174.700 -0.006 0.000 0.933 26 T CA 0.593 62.688 62.100 -0.008 0.000 1.445 26 T CB -0.583 68.283 68.868 -0.003 0.000 1.286 26 T HN 0.101 nan 8.240 nan 0.000 0.436 27 G N 1.249 110.047 108.800 -0.003 0.000 2.913 27 G HA2 0.504 4.464 3.960 -0.000 0.000 0.145 27 G HA3 0.504 4.464 3.960 -0.000 0.000 0.145 27 G C -0.327 174.571 174.900 -0.003 0.000 1.801 27 G CA 0.279 45.379 45.100 0.000 0.000 1.033 27 G HN 0.785 nan 8.290 nan 0.000 0.495 28 A N -1.553 121.267 122.820 0.001 0.000 2.486 28 A HA 0.671 4.991 4.320 -0.000 0.000 0.300 28 A C -0.754 176.830 177.584 0.000 0.000 1.048 28 A CA -0.068 51.968 52.037 -0.002 0.000 0.696 28 A CB 1.733 20.734 19.000 0.002 0.000 1.278 28 A HN 1.851 nan 8.150 nan 0.000 0.405 29 V N -1.081 118.827 119.914 -0.009 0.000 2.962 29 V HA 0.814 4.934 4.120 -0.000 0.000 0.313 29 V C -1.094 174.995 176.094 -0.007 0.000 1.099 29 V CA -1.201 61.093 62.300 -0.010 0.000 0.971 29 V CB 2.083 33.881 31.823 -0.042 0.000 1.028 29 V HN 0.689 nan 8.190 nan 0.000 0.430 30 K N 2.388 122.791 120.400 0.005 0.000 2.206 30 K HA 0.588 4.908 4.320 -0.000 0.000 0.264 30 K C -0.839 175.763 176.600 0.003 0.000 0.967 30 K CA -0.371 55.920 56.287 0.008 0.000 0.844 30 K CB 1.912 34.425 32.500 0.021 0.000 1.099 30 K HN 0.837 nan 8.250 nan 0.000 0.441 31 K N 0.745 121.143 120.400 -0.003 0.000 2.244 31 K HA 0.688 5.008 4.320 -0.000 0.000 0.260 31 K C -0.066 176.538 176.600 0.007 0.000 0.951 31 K CA -0.889 55.395 56.287 -0.005 0.000 0.826 31 K CB 1.726 34.216 32.500 -0.017 0.000 1.108 31 K HN 0.753 nan 8.250 nan 0.000 0.433 32 G N 1.115 109.924 108.800 0.015 0.000 2.697 32 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.686 32 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.686 32 G C 0.431 175.348 174.900 0.028 0.000 1.179 32 G CA -0.563 44.550 45.100 0.020 0.000 0.765 32 G HN 0.467 nan 8.290 nan 0.000 0.649 33 T N 1.105 115.679 114.554 0.033 0.000 2.708 33 T HA -0.190 4.160 4.350 -0.000 0.000 0.266 33 T C 2.305 177.042 174.700 0.062 0.000 1.037 33 T CA 1.941 64.068 62.100 0.046 0.000 1.146 33 T CB -0.274 68.630 68.868 0.060 0.000 0.865 33 T HN 0.623 nan 8.240 nan 0.000 0.435 34 N N 1.096 119.824 118.700 0.046 0.000 2.043 34 N HA -0.122 4.618 4.740 -0.000 0.000 0.193 34 N C 1.860 177.392 175.510 0.037 0.000 1.037 34 N CA 1.535 54.608 53.050 0.039 0.000 0.851 34 N CB -0.198 38.300 38.487 0.017 0.000 1.027 34 N HN 0.511 nan 8.380 nan 0.000 0.422 35 E N -1.082 119.135 120.200 0.028 0.000 2.110 35 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 35 E C 1.700 178.319 176.600 0.030 0.000 0.988 35 E CA 1.361 57.775 56.400 0.024 0.000 0.804 35 E CB -0.160 29.550 29.700 0.018 0.000 0.745 35 E HN 0.429 nan 8.360 nan 0.000 0.458 36 T N 0.623 115.198 114.554 0.036 0.000 2.708 36 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 36 T C 2.040 176.760 174.700 0.033 0.000 1.037 36 T CA 1.669 63.791 62.100 0.036 0.000 1.146 36 T CB -0.367 68.519 68.868 0.030 0.000 0.865 36 T HN 0.179 nan 8.240 nan 0.000 0.435 37 T N 2.328 116.914 114.554 0.054 0.000 2.746 37 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 37 T C 2.062 176.793 174.700 0.051 0.000 1.039 37 T CA 0.850 62.997 62.100 0.079 0.000 1.142 37 T CB -0.115 68.858 68.868 0.176 0.000 0.866 37 T HN 0.229 nan 8.240 nan 0.000 0.444 38 K N 1.486 121.910 120.400 0.039 0.000 2.063 38 K HA 0.012 4.332 4.320 -0.000 0.000 0.208 38 K C 2.698 179.313 176.600 0.024 0.000 1.048 38 K CA 0.976 57.279 56.287 0.026 0.000 0.928 38 K CB -0.834 31.678 32.500 0.020 0.000 0.713 38 K HN 0.266 nan 8.250 nan 0.000 0.442 39 S N 1.627 117.343 115.700 0.026 0.000 2.365 39 S HA -0.137 4.333 4.470 -0.000 0.000 0.221 39 S C 2.143 176.758 174.600 0.025 0.000 1.037 39 S CA 1.509 59.724 58.200 0.026 0.000 1.060 39 S CB -0.437 62.782 63.200 0.032 0.000 0.974 39 S HN 0.239 nan 8.310 nan 0.000 0.427 40 I N 1.588 122.173 120.570 0.024 0.000 2.194 40 I HA -0.276 3.894 4.170 -0.000 0.000 0.246 40 I C 2.513 178.642 176.117 0.021 0.000 1.093 40 I CA 1.540 62.852 61.300 0.020 0.000 1.355 40 I CB -0.613 37.391 38.000 0.006 0.000 1.046 40 I HN 0.378 nan 8.210 nan 0.000 0.413 41 E N 0.781 120.995 120.200 0.023 0.000 2.028 41 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 41 E C 2.164 178.774 176.600 0.017 0.000 0.988 41 E CA 0.900 57.312 56.400 0.020 0.000 0.799 41 E CB -0.106 29.607 29.700 0.021 0.000 0.755 41 E HN 0.424 nan 8.360 nan 0.000 0.447 42 R N -0.308 120.202 120.500 0.016 0.000 2.339 42 R HA 0.025 4.365 4.340 -0.000 0.000 0.199 42 R C 1.321 177.629 176.300 0.014 0.000 1.018 42 R CA 0.503 56.611 56.100 0.014 0.000 1.036 42 R CB 0.110 30.418 30.300 0.013 0.000 0.899 42 R HN 0.349 nan 8.270 nan 0.000 0.473 43 G N 0.520 109.330 108.800 0.016 0.000 2.328 43 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.256 43 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.256 43 G C 0.608 175.519 174.900 0.018 0.000 1.014 43 G CA 0.607 45.717 45.100 0.017 0.000 0.620 43 G HN 0.466 nan 8.290 nan 0.000 0.530 44 S N 0.190 115.901 115.700 0.018 0.000 4.053 44 S HA 0.680 5.150 4.470 -0.000 0.000 0.184 44 S C 0.272 174.888 174.600 0.026 0.000 1.324 44 S CA 0.903 59.115 58.200 0.020 0.000 0.956 44 S CB 0.356 63.567 63.200 0.017 0.000 1.503 44 S HN 1.962 nan 8.310 nan 0.000 0.440 45 A N 1.253 124.091 122.820 0.029 0.000 2.429 45 A HA 0.627 4.947 4.320 -0.000 0.000 0.289 45 A C 0.207 177.814 177.584 0.038 0.000 1.043 45 A CA -0.794 51.267 52.037 0.039 0.000 0.722 45 A CB 1.156 20.181 19.000 0.041 0.000 1.243 45 A HN 0.450 nan 8.150 nan 0.000 0.415 46 E N 0.794 121.021 120.200 0.044 0.000 2.206 46 E HA 0.249 4.599 4.350 -0.000 0.000 0.195 46 E C -0.479 176.139 176.600 0.029 0.000 0.935 46 E CA 0.477 56.897 56.400 0.033 0.000 0.875 46 E CB 0.512 30.232 29.700 0.033 0.000 0.841 46 E HN 0.482 nan 8.360 nan 0.000 0.477 47 L N 0.969 122.227 121.223 0.058 0.000 2.476 47 L HA 0.318 4.658 4.340 -0.000 0.000 0.269 47 L C -1.333 175.592 176.870 0.091 0.000 0.965 47 L CA -1.049 53.802 54.840 0.019 0.000 0.845 47 L CB 2.033 44.089 42.059 -0.005 0.000 1.259 47 L HN -0.124 nan 8.230 nan 0.000 0.403 48 V N 0.974 120.903 119.914 0.024 0.000 2.513 48 V HA 0.671 4.791 4.120 -0.000 0.000 0.299 48 V C -0.664 175.438 176.094 0.012 0.000 1.035 48 V CA -0.544 61.830 62.300 0.123 0.000 0.889 48 V CB 1.479 33.354 31.823 0.086 0.000 0.988 48 V HN 0.533 nan 8.190 nan 0.000 0.440 49 F N 2.863 122.844 119.950 0.052 0.000 2.436 49 F HA 0.781 5.308 4.527 -0.000 0.000 0.340 49 F C 0.140 175.989 175.800 0.082 0.000 1.113 49 F CA -0.878 57.166 58.000 0.073 0.000 1.022 49 F CB 2.073 41.114 39.000 0.068 0.000 1.128 49 F HN 0.367 nan 8.300 nan 0.000 0.466 50 V N 3.113 123.197 119.914 0.285 0.000 2.525 50 V HA 0.693 4.813 4.120 -0.000 0.000 0.299 50 V C -0.006 176.334 176.094 0.408 0.000 1.034 50 V CA -1.115 61.362 62.300 0.295 0.000 0.863 50 V CB 1.433 33.435 31.823 0.298 0.000 0.999 50 V HN 0.957 nan 8.190 nan 0.000 0.423 51 A N 3.378 126.366 122.820 0.281 0.000 2.366 51 A HA 0.519 4.839 4.320 -0.000 0.000 0.249 51 A C 0.747 178.484 177.584 0.254 0.000 1.084 51 A CA -0.083 52.098 52.037 0.239 0.000 0.794 51 A CB 0.353 19.447 19.000 0.157 0.000 1.034 51 A HN 0.928 nan 8.150 nan 0.000 0.491 52 E N -0.361 119.920 120.200 0.135 0.000 2.447 52 E HA -0.031 4.319 4.350 -0.000 0.000 0.204 52 E C -0.386 176.224 176.600 0.016 0.000 0.977 52 E CA 0.392 56.794 56.400 0.003 0.000 0.950 52 E CB 0.265 29.868 29.700 -0.160 0.000 0.975 52 E HN 0.813 nan 8.360 nan 0.000 0.496 53 D N 1.090 121.522 120.400 0.054 0.000 2.706 53 D HA 0.020 4.660 4.640 -0.000 0.000 0.236 53 D C -0.039 176.300 176.300 0.065 0.000 1.231 53 D CA -0.212 53.812 54.000 0.039 0.000 0.828 53 D CB -0.030 40.787 40.800 0.029 0.000 1.015 53 D HN -0.184 nan 8.370 nan 0.000 0.484 54 V N 0.871 120.853 119.914 0.113 0.000 2.461 54 V HA 0.263 4.383 4.120 -0.000 0.000 0.275 54 V C 0.178 176.325 176.094 0.089 0.000 1.047 54 V CA -0.315 62.045 62.300 0.100 0.000 0.955 54 V CB 1.272 33.157 31.823 0.103 0.000 0.988 54 V HN 0.212 nan 8.190 nan 0.000 0.471 55 Q N 5.183 125.016 119.800 0.055 0.000 2.275 55 Q HA 0.493 4.833 4.340 -0.000 0.000 0.266 55 Q C -2.674 173.345 176.000 0.031 0.000 1.002 55 Q CA -1.500 54.329 55.803 0.043 0.000 0.761 55 Q CB 2.503 31.259 28.738 0.029 0.000 1.255 55 Q HN 0.633 nan 8.270 nan 0.000 0.446 56 P HA 0.291 nan 4.420 nan 0.000 0.276 56 P C 0.252 177.582 177.300 0.050 0.000 1.244 56 P CA -0.319 62.803 63.100 0.036 0.000 0.801 56 P CB 0.970 32.684 31.700 0.024 0.000 1.006 57 E N 0.327 120.575 120.200 0.080 0.000 2.204 57 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 57 E C 1.265 177.881 176.600 0.027 0.000 0.990 57 E CA 0.967 57.441 56.400 0.124 0.000 0.821 57 E CB -0.024 29.817 29.700 0.234 0.000 0.750 57 E HN 0.534 nan 8.360 nan 0.000 0.477 58 E N 0.965 121.181 120.200 0.027 0.000 2.147 58 E HA -0.205 4.145 4.350 -0.000 0.000 0.199 58 E C 1.878 178.484 176.600 0.009 0.000 1.005 58 E CA 0.947 57.355 56.400 0.013 0.000 0.810 58 E CB -0.227 29.476 29.700 0.006 0.000 0.736 58 E HN 0.319 nan 8.360 nan 0.000 0.460 59 I N -0.360 120.210 120.570 0.000 0.000 2.315 59 I HA -0.269 3.901 4.170 -0.000 0.000 0.251 59 I C 1.749 177.887 176.117 0.035 0.000 1.125 59 I CA 0.897 62.206 61.300 0.015 0.000 1.392 59 I CB -0.043 37.960 38.000 0.004 0.000 1.065 59 I HN 0.039 nan 8.210 nan 0.000 0.424 60 V N -0.647 119.195 119.914 -0.121 0.000 3.484 60 V HA 0.008 4.128 4.120 -0.000 0.000 0.252 60 V C 2.052 177.861 176.094 -0.475 0.000 1.282 60 V CA 0.292 62.383 62.300 -0.350 0.000 1.104 60 V CB 0.369 31.855 31.823 -0.561 0.000 0.868 60 V HN 0.241 nan 8.190 nan 0.000 0.457 61 M N 1.105 120.490 119.600 -0.357 0.000 2.152 61 M HA -0.330 4.150 4.480 -0.000 0.000 0.251 61 M C 2.184 178.426 176.300 -0.095 0.000 1.080 61 M CA 2.744 57.942 55.300 -0.170 0.000 1.079 61 M CB -1.137 31.472 32.600 0.015 0.000 1.317 61 M HN 0.662 nan 8.290 nan 0.000 0.404 62 H N 0.350 119.338 119.070 -0.137 0.000 2.489 62 H HA -0.064 4.492 4.556 0.000 0.000 0.293 62 H C 1.862 177.108 175.328 -0.137 0.000 1.066 62 H CA 1.214 57.199 56.048 -0.105 0.000 1.305 62 H CB -0.710 29.004 29.762 -0.082 0.000 1.386 62 H HN 0.352 nan 8.280 nan 0.000 0.551 63 I N 2.249 122.407 120.570 -0.687 0.000 2.052 63 I HA -0.179 3.991 4.170 -0.000 0.000 0.235 63 I C -0.241 175.557 176.117 -0.531 0.000 1.046 63 I CA 1.033 61.979 61.300 -0.589 0.000 1.308 63 I CB -2.342 35.323 38.000 -0.559 0.000 1.031 63 I HN 0.240 nan 8.210 nan 0.000 0.395 64 P HA -0.231 nan 4.420 nan 0.000 0.217 64 P C 1.721 178.814 177.300 -0.345 0.000 1.162 64 P CA 1.821 64.449 63.100 -0.787 0.000 0.901 64 P CB -0.117 31.431 31.700 -0.254 0.000 0.793 65 E N -1.105 119.010 120.200 -0.140 0.000 2.208 65 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 65 E C 1.820 178.400 176.600 -0.034 0.000 0.988 65 E CA 0.481 56.863 56.400 -0.031 0.000 0.828 65 E CB -0.365 29.340 29.700 0.010 0.000 0.763 65 E HN 0.051 nan 8.360 nan 0.000 0.478 66 L N 0.890 122.066 121.223 -0.079 0.000 2.044 66 L HA -0.015 4.325 4.340 -0.000 0.000 0.205 66 L C 2.307 179.156 176.870 -0.035 0.000 1.075 66 L CA 2.084 56.901 54.840 -0.039 0.000 0.747 66 L CB -0.711 41.329 42.059 -0.031 0.000 0.903 66 L HN 0.071 nan 8.230 nan 0.000 0.435 67 A N -0.895 121.871 122.820 -0.089 0.000 1.972 67 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 67 A C 1.917 179.553 177.584 0.087 0.000 1.169 67 A CA 1.849 53.883 52.037 -0.004 0.000 0.635 67 A CB -0.776 18.216 19.000 -0.013 0.000 0.810 67 A HN 0.536 nan 8.150 nan 0.000 0.446 68 D N 0.120 120.576 120.400 0.094 0.000 2.097 68 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 68 D C 1.950 178.293 176.300 0.071 0.000 0.984 68 D CA 1.586 55.661 54.000 0.126 0.000 0.826 68 D CB -0.415 40.468 40.800 0.139 0.000 0.973 68 D HN 0.850 nan 8.370 nan 0.000 0.460 69 E N 0.045 120.273 120.200 0.047 0.000 2.511 69 E HA -0.048 4.302 4.350 -0.000 0.000 0.196 69 E C 0.960 177.577 176.600 0.029 0.000 1.066 69 E CA 0.503 56.924 56.400 0.034 0.000 0.871 69 E CB 0.097 29.813 29.700 0.028 0.000 0.863 69 E HN 0.036 nan 8.360 nan 0.000 0.520 70 K N -0.110 120.310 120.400 0.033 0.000 2.374 70 K HA 0.144 4.464 4.320 -0.000 0.000 0.202 70 K C 1.147 177.766 176.600 0.032 0.000 1.040 70 K CA 0.490 56.794 56.287 0.028 0.000 1.085 70 K CB 1.275 33.791 32.500 0.025 0.000 0.873 70 K HN 0.315 nan 8.250 nan 0.000 0.539 71 G N 1.448 110.272 108.800 0.040 0.000 2.353 71 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.258 71 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.258 71 G C 0.431 175.354 174.900 0.040 0.000 1.013 71 G CA 0.553 45.673 45.100 0.034 0.000 0.622 71 G HN 0.148 nan 8.290 nan 0.000 0.535 72 V N 3.223 123.168 119.914 0.050 0.000 2.584 72 V HA 0.257 4.377 4.120 -0.000 0.000 0.303 72 V C -1.175 174.977 176.094 0.096 0.000 1.035 72 V CA -0.118 62.216 62.300 0.057 0.000 1.172 72 V CB 0.726 32.582 31.823 0.055 0.000 0.896 72 V HN 0.235 nan 8.190 nan 0.000 0.486 73 P HA 0.431 nan 4.420 nan 0.000 0.275 73 P C -0.869 176.446 177.300 0.025 0.000 1.228 73 P CA -0.116 62.963 63.100 -0.034 0.000 0.786 73 P CB 0.544 32.183 31.700 -0.102 0.000 0.927 74 F N 1.129 120.979 119.950 -0.166 0.000 2.626 74 F HA 0.823 5.350 4.527 0.000 0.000 0.311 74 F C -1.420 174.197 175.800 -0.305 0.000 1.088 74 F CA -1.314 56.542 58.000 -0.241 0.000 0.949 74 F CB 1.354 40.224 39.000 -0.217 0.000 1.322 74 F HN 0.193 nan 8.300 nan 0.000 0.461 75 I N 1.578 121.999 120.570 -0.248 0.000 2.994 75 I HA 0.562 4.732 4.170 -0.000 0.000 0.306 75 I C -1.736 174.256 176.117 -0.209 0.000 1.195 75 I CA -1.013 60.108 61.300 -0.298 0.000 1.001 75 I CB 2.417 40.196 38.000 -0.369 0.000 1.244 75 I HN 0.723 nan 8.210 nan 0.000 0.437 76 F N 4.615 124.652 119.950 0.146 0.000 2.399 76 F HA 0.658 5.185 4.527 -0.000 0.000 0.328 76 F C -0.184 175.695 175.800 0.131 0.000 1.084 76 F CA -0.769 57.306 58.000 0.125 0.000 1.053 76 F CB 1.890 40.916 39.000 0.042 0.000 1.209 76 F HN 0.009 nan 8.300 nan 0.000 0.502 77 V N 1.818 121.961 119.914 0.381 0.000 2.876 77 V HA 0.201 4.321 4.120 -0.000 0.000 0.312 77 V C 0.275 176.476 176.094 0.178 0.000 1.085 77 V CA -0.769 61.688 62.300 0.261 0.000 0.945 77 V CB 1.903 33.887 31.823 0.269 0.000 1.017 77 V HN 0.730 nan 8.190 nan 0.000 0.428 78 E N 1.371 121.644 120.200 0.122 0.000 2.028 78 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 78 E C 0.226 176.865 176.600 0.064 0.000 0.984 78 E CA 0.928 57.368 56.400 0.068 0.000 0.800 78 E CB 0.220 29.949 29.700 0.049 0.000 0.758 78 E HN 0.681 nan 8.360 nan 0.000 0.448 79 Q N 0.881 120.726 119.800 0.075 0.000 2.307 79 Q HA 0.208 4.548 4.340 -0.000 0.000 0.262 79 Q C 0.698 176.745 176.000 0.078 0.000 0.961 79 Q CA -0.238 55.603 55.803 0.065 0.000 0.882 79 Q CB 2.117 30.884 28.738 0.047 0.000 1.264 79 Q HN 0.124 nan 8.270 nan 0.000 0.446 80 Q N 2.266 122.109 119.800 0.071 0.000 2.135 80 Q HA -0.233 4.107 4.340 -0.000 0.000 0.204 80 Q C 0.355 176.392 176.000 0.062 0.000 0.981 80 Q CA 1.753 57.599 55.803 0.071 0.000 0.856 80 Q CB 0.389 29.162 28.738 0.059 0.000 0.902 80 Q HN 0.661 nan 8.270 nan 0.000 0.425 81 D N 0.250 120.682 120.400 0.053 0.000 2.194 81 D HA -0.105 4.535 4.640 -0.000 0.000 0.204 81 D C 1.216 177.560 176.300 0.072 0.000 0.964 81 D CA 0.783 54.814 54.000 0.052 0.000 0.846 81 D CB -0.055 40.764 40.800 0.032 0.000 0.962 81 D HN 0.305 nan 8.370 nan 0.000 0.490 82 D N 0.370 120.813 120.400 0.071 0.000 2.149 82 D HA -0.088 4.552 4.640 -0.000 0.000 0.201 82 D C 2.126 178.479 176.300 0.089 0.000 0.972 82 D CA 0.176 54.229 54.000 0.088 0.000 0.835 82 D CB -0.113 40.733 40.800 0.077 0.000 0.966 82 D HN 0.116 nan 8.370 nan 0.000 0.476 83 L N 1.036 122.303 121.223 0.074 0.000 2.093 83 L HA 0.052 4.392 4.340 -0.000 0.000 0.208 83 L C 2.149 179.020 176.870 0.003 0.000 1.085 83 L CA 1.768 56.630 54.840 0.036 0.000 0.755 83 L CB -0.999 41.108 42.059 0.080 0.000 0.904 83 L HN 0.033 nan 8.230 nan 0.000 0.435 84 G N -1.943 106.880 108.800 0.038 0.000 2.404 84 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.215 84 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.215 84 G C 1.591 176.509 174.900 0.029 0.000 1.174 84 G CA 0.980 46.097 45.100 0.028 0.000 0.780 84 G HN 0.597 nan 8.290 nan 0.000 0.537 85 H N 0.999 120.058 119.070 -0.018 0.000 2.389 85 H HA 0.206 4.762 4.556 0.000 0.000 0.299 85 H C 2.629 177.936 175.328 -0.036 0.000 1.081 85 H CA 1.618 57.654 56.048 -0.020 0.000 1.345 85 H CB -0.190 29.566 29.762 -0.010 0.000 1.393 85 H HN 0.280 nan 8.280 nan 0.000 0.520 86 A N 0.838 123.621 122.820 -0.063 0.000 1.883 86 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 86 A C 2.505 179.972 177.584 -0.195 0.000 1.186 86 A CA 1.710 53.666 52.037 -0.136 0.000 0.624 86 A CB -1.337 17.596 19.000 -0.113 0.000 0.822 86 A HN 0.588 nan 8.150 nan 0.000 0.444 87 A N -1.831 120.887 122.820 -0.171 0.000 2.209 87 A HA 0.375 4.695 4.320 -0.000 0.000 0.212 87 A C 1.715 179.217 177.584 -0.137 0.000 1.158 87 A CA 1.356 53.299 52.037 -0.156 0.000 0.742 87 A CB -1.016 17.911 19.000 -0.121 0.000 0.790 87 A HN 2.055 nan 8.150 nan 0.000 0.472 88 G N -1.515 107.178 108.800 -0.178 0.000 2.164 88 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.212 88 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.212 88 G C -0.232 174.606 174.900 -0.103 0.000 1.031 88 G CA 0.168 45.164 45.100 -0.174 0.000 0.730 88 G HN 0.432 nan 8.290 nan 0.000 0.501 89 L N -0.788 120.393 121.223 -0.070 0.000 2.342 89 L HA 0.523 4.863 4.340 -0.000 0.000 0.271 89 L C 1.483 178.373 176.870 0.034 0.000 1.008 89 L CA -1.017 53.814 54.840 -0.015 0.000 0.818 89 L CB 1.500 43.555 42.059 -0.007 0.000 1.296 89 L HN 0.194 nan 8.230 nan 0.000 0.427 90 E N 0.652 120.875 120.200 0.038 0.000 2.107 90 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 90 E C 0.158 176.790 176.600 0.053 0.000 0.982 90 E CA 0.740 57.175 56.400 0.059 0.000 0.809 90 E CB 0.256 29.978 29.700 0.037 0.000 0.756 90 E HN 0.306 nan 8.360 nan 0.000 0.459 91 V N 0.788 120.723 119.914 0.036 0.000 3.036 91 V HA 0.255 4.375 4.120 -0.000 0.000 0.308 91 V C 0.935 177.050 176.094 0.036 0.000 1.070 91 V CA -0.285 62.033 62.300 0.031 0.000 1.056 91 V CB 1.336 33.171 31.823 0.021 0.000 1.084 91 V HN 0.208 nan 8.190 nan 0.000 0.471 92 G N 0.627 109.447 108.800 0.034 0.000 2.621 92 G HA2 0.455 4.415 3.960 -0.000 0.000 0.271 92 G HA3 0.455 4.415 3.960 -0.000 0.000 0.271 92 G C -0.349 174.571 174.900 0.033 0.000 1.236 92 G CA -0.051 45.072 45.100 0.039 0.000 0.958 92 G HN 0.812 nan 8.290 nan 0.000 0.512 93 S N -1.637 114.086 115.700 0.038 0.000 2.649 93 S HA 0.497 4.967 4.470 -0.000 0.000 0.274 93 S C 0.890 175.521 174.600 0.051 0.000 1.176 93 S CA 0.337 58.558 58.200 0.035 0.000 0.988 93 S CB 1.228 64.441 63.200 0.021 0.000 1.071 93 S HN 1.239 nan 8.310 nan 0.000 0.478 94 A N 3.632 126.481 122.820 0.047 0.000 1.940 94 A HA 0.538 4.858 4.320 -0.000 0.000 0.219 94 A C 1.060 178.686 177.584 0.070 0.000 1.176 94 A CA 1.400 53.470 52.037 0.055 0.000 0.631 94 A CB -0.412 18.607 19.000 0.032 0.000 0.814 94 A HN 1.676 nan 8.150 nan 0.000 0.446 95 A N -2.621 120.236 122.820 0.062 0.000 2.589 95 A HA 0.718 5.038 4.320 -0.000 0.000 0.296 95 A C -0.529 177.100 177.584 0.075 0.000 1.062 95 A CA 0.087 52.174 52.037 0.083 0.000 0.686 95 A CB 0.519 19.543 19.000 0.039 0.000 1.282 95 A HN 1.634 nan 8.150 nan 0.000 0.404 96 A N 0.100 122.991 122.820 0.118 0.000 2.485 96 A HA 1.053 5.373 4.320 -0.000 0.000 0.292 96 A C -0.357 177.324 177.584 0.161 0.000 1.147 96 A CA -0.175 51.908 52.037 0.076 0.000 0.750 96 A CB 1.558 20.538 19.000 -0.034 0.000 1.331 96 A HN 2.629 nan 8.150 nan 0.000 0.419 97 A N -0.035 122.853 122.820 0.113 0.000 2.427 97 A HA 0.613 4.933 4.320 -0.000 0.000 0.298 97 A C -1.118 176.538 177.584 0.120 0.000 1.036 97 A CA -0.392 51.738 52.037 0.155 0.000 0.701 97 A CB 1.295 20.352 19.000 0.095 0.000 1.250 97 A HN 1.310 nan 8.150 nan 0.000 0.412 98 V N 2.513 122.536 119.914 0.181 0.000 2.338 98 V HA 0.299 4.419 4.120 -0.000 0.000 0.255 98 V C 0.844 176.988 176.094 0.082 0.000 1.082 98 V CA 0.211 62.587 62.300 0.127 0.000 0.951 98 V CB 0.659 32.599 31.823 0.195 0.000 1.102 98 V HN 0.879 nan 8.190 nan 0.000 0.489 99 T N 4.073 118.657 114.554 0.051 0.000 2.891 99 T HA 0.322 4.672 4.350 -0.000 0.000 0.315 99 T C -0.389 174.328 174.700 0.028 0.000 1.054 99 T CA -0.209 61.913 62.100 0.037 0.000 0.958 99 T CB -0.900 67.984 68.868 0.028 0.000 1.008 99 T HN 0.914 nan 8.240 nan 0.000 0.521 100 D N 2.688 123.105 120.400 0.030 0.000 4.353 100 D HA -0.076 4.564 4.640 -0.000 0.000 0.242 100 D C 0.584 176.897 176.300 0.022 0.000 1.063 100 D CA 0.752 54.766 54.000 0.022 0.000 1.224 100 D CB -0.895 39.915 40.800 0.015 0.000 0.831 100 D HN 0.799 nan 8.370 nan 0.000 0.405 101 A N 1.853 124.689 122.820 0.028 0.000 2.291 101 A HA 0.727 5.047 4.320 -0.000 0.000 0.268 101 A C 1.159 178.753 177.584 0.016 0.000 1.579 101 A CA 0.556 52.609 52.037 0.027 0.000 0.854 101 A CB 0.153 19.174 19.000 0.036 0.000 1.370 101 A HN 1.371 nan 8.150 nan 0.000 0.576 102 G N -2.405 106.403 108.800 0.014 0.000 1.895 102 G HA2 0.483 4.443 3.960 -0.000 0.000 0.302 102 G HA3 0.483 4.443 3.960 -0.000 0.000 0.302 102 G C -0.424 174.481 174.900 0.008 0.000 1.691 102 G CA 0.197 45.302 45.100 0.009 0.000 0.929 102 G HN 0.956 nan 8.290 nan 0.000 0.629 103 E N -0.641 119.563 120.200 0.008 0.000 2.971 103 E HA -0.313 4.037 4.350 -0.000 0.000 0.278 103 E C 1.155 177.761 176.600 0.011 0.000 1.009 103 E CA 1.336 57.741 56.400 0.007 0.000 0.862 103 E CB -1.209 28.494 29.700 0.005 0.000 1.436 103 E HN 1.508 nan 8.360 nan 0.000 0.434 104 A N -0.839 121.990 122.820 0.015 0.000 2.701 104 A HA 0.184 4.504 4.320 -0.000 0.000 0.241 104 A C 0.975 178.572 177.584 0.023 0.000 1.231 104 A CA 0.320 52.370 52.037 0.022 0.000 1.003 104 A CB 0.435 19.453 19.000 0.031 0.000 1.281 104 A HN 0.112 nan 8.150 nan 0.000 0.600 105 D N 1.286 121.696 120.400 0.017 0.000 2.190 105 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 105 D C 2.034 178.340 176.300 0.009 0.000 0.992 105 D CA 1.564 55.572 54.000 0.014 0.000 0.854 105 D CB 0.010 40.816 40.800 0.010 0.000 0.936 105 D HN 0.520 nan 8.370 nan 0.000 0.462 106 A N 0.897 123.722 122.820 0.008 0.000 1.855 106 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 106 A C 1.776 179.363 177.584 0.004 0.000 1.191 106 A CA 1.587 53.626 52.037 0.004 0.000 0.613 106 A CB -0.378 18.624 19.000 0.004 0.000 0.829 106 A HN 0.037 nan 8.150 nan 0.000 0.442 107 D N -0.181 120.226 120.400 0.011 0.000 2.097 107 D HA -0.082 4.558 4.640 -0.000 0.000 0.197 107 D C 2.164 178.471 176.300 0.013 0.000 0.984 107 D CA 1.413 55.421 54.000 0.013 0.000 0.826 107 D CB -0.743 40.072 40.800 0.025 0.000 0.973 107 D HN 0.169 nan 8.370 nan 0.000 0.460 108 V N 1.540 121.469 119.914 0.024 0.000 2.250 108 V HA -0.285 3.835 4.120 -0.000 0.000 0.250 108 V C 2.527 178.615 176.094 -0.010 0.000 1.060 108 V CA 2.132 64.445 62.300 0.023 0.000 1.030 108 V CB -0.566 31.280 31.823 0.039 0.000 0.643 108 V HN 0.270 nan 8.190 nan 0.000 0.445 109 E N -0.376 119.818 120.200 -0.010 0.000 2.130 109 E HA -0.294 4.056 4.350 -0.000 0.000 0.196 109 E C 1.837 178.415 176.600 -0.036 0.000 0.998 109 E CA 1.721 58.108 56.400 -0.023 0.000 0.806 109 E CB -0.120 29.570 29.700 -0.016 0.000 0.738 109 E HN 0.638 nan 8.360 nan 0.000 0.459 110 D N -0.067 120.316 120.400 -0.029 0.000 2.249 110 D HA -0.038 4.602 4.640 -0.000 0.000 0.205 110 D C 2.043 178.313 176.300 -0.051 0.000 0.962 110 D CA 0.497 54.475 54.000 -0.037 0.000 0.860 110 D CB 0.094 40.879 40.800 -0.024 0.000 0.955 110 D HN 0.329 nan 8.370 nan 0.000 0.505 111 I N 1.293 121.834 120.570 -0.048 0.000 2.252 111 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 111 I C 2.570 178.617 176.117 -0.117 0.000 1.102 111 I CA 0.665 61.925 61.300 -0.068 0.000 1.385 111 I CB -0.153 37.816 38.000 -0.051 0.000 1.064 111 I HN -0.109 nan 8.210 nan 0.000 0.414 112 A N 0.579 123.330 122.820 -0.115 0.000 1.933 112 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 112 A C 1.960 179.454 177.584 -0.151 0.000 1.175 112 A CA 1.922 53.871 52.037 -0.148 0.000 0.628 112 A CB -0.506 18.428 19.000 -0.110 0.000 0.814 112 A HN 0.336 nan 8.150 nan 0.000 0.444 113 D N -0.232 120.102 120.400 -0.111 0.000 2.117 113 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 113 D C 1.904 178.132 176.300 -0.121 0.000 0.982 113 D CA 1.237 55.175 54.000 -0.103 0.000 0.828 113 D CB -0.258 40.499 40.800 -0.072 0.000 0.967 113 D HN 0.467 nan 8.370 nan 0.000 0.464 114 K N 0.449 120.780 120.400 -0.114 0.000 2.097 114 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 114 K C 2.176 178.672 176.600 -0.173 0.000 1.049 114 K CA 0.556 56.773 56.287 -0.116 0.000 0.933 114 K CB 0.046 32.495 32.500 -0.085 0.000 0.717 114 K HN -0.002 nan 8.250 nan 0.000 0.442 115 V N 1.699 121.475 119.914 -0.230 0.000 2.358 115 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 115 V C 2.168 178.000 176.094 -0.437 0.000 1.047 115 V CA 1.581 63.659 62.300 -0.371 0.000 1.035 115 V CB -0.341 31.227 31.823 -0.426 0.000 0.658 115 V HN 0.277 nan 8.190 nan 0.000 0.452 116 E N 0.278 120.280 120.200 -0.330 0.000 2.118 116 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 116 E C 2.199 178.661 176.600 -0.230 0.000 0.992 116 E CA 1.445 57.677 56.400 -0.280 0.000 0.804 116 E CB -0.144 29.441 29.700 -0.193 0.000 0.741 116 E HN 0.713 nan 8.360 nan 0.000 0.458 117 E N 0.276 120.362 120.200 -0.191 0.000 2.150 117 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 117 E C 1.772 178.278 176.600 -0.157 0.000 0.985 117 E CA 0.221 56.535 56.400 -0.142 0.000 0.814 117 E CB -0.016 29.620 29.700 -0.108 0.000 0.752 117 E HN 0.020 nan 8.360 nan 0.000 0.466 118 L N 0.983 122.072 121.223 -0.223 0.000 2.610 118 L HA 0.009 4.349 4.340 -0.000 0.000 0.232 118 L C 0.815 177.518 176.870 -0.279 0.000 1.149 118 L CA 0.625 55.328 54.840 -0.227 0.000 0.872 118 L CB -0.718 41.177 42.059 -0.273 0.000 0.992 118 L HN 0.065 nan 8.230 nan 0.000 0.447 119 R N 0.000 120.332 120.500 -0.281 0.000 2.786 119 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 119 R CA 0.000 55.966 56.100 -0.223 0.000 0.921 119 R CB 0.000 30.244 30.300 -0.094 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535