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 2a9p_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKILIVDDEK PISDIIKFNM TKEGYEVVTA FNGREALEQF EAEQPDIIIL DATA SEQUENCE DLMLPEIDGL EVAKTIRKTS SVPILMLSAK DSEFDKVIGL ELGADDYVTK DATA SEQUENCE PFSNRELQAR VKALLRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.665 176.600 0.108 0.000 0.988 2 K CA 0.000 56.371 56.287 0.140 0.000 0.838 2 K CB 0.000 32.600 32.500 0.166 0.000 1.064 3 K N 2.762 123.169 120.400 0.012 0.000 2.244 3 K HA 0.563 4.882 4.320 -0.001 0.000 0.260 3 K C -0.759 175.794 176.600 -0.078 0.000 0.951 3 K CA -0.566 55.717 56.287 -0.007 0.000 0.826 3 K CB 0.883 33.384 32.500 0.001 0.000 1.108 3 K HN 0.529 nan 8.250 nan 0.000 0.433 4 I N 5.310 125.825 120.570 -0.091 0.000 2.389 4 I HA 0.210 4.379 4.170 -0.001 0.000 0.288 4 I C -0.666 175.402 176.117 -0.082 0.000 0.999 4 I CA -1.235 59.981 61.300 -0.139 0.000 1.129 4 I CB 1.557 39.424 38.000 -0.221 0.000 1.288 4 I HN 0.468 nan 8.210 nan 0.000 0.444 5 L N 8.550 129.728 121.223 -0.076 0.000 2.265 5 L HA 0.500 4.839 4.340 -0.001 0.000 0.288 5 L C -0.593 176.212 176.870 -0.107 0.000 1.058 5 L CA 0.231 55.029 54.840 -0.069 0.000 0.809 5 L CB 0.504 42.545 42.059 -0.030 0.000 1.179 5 L HN 0.400 nan 8.230 nan 0.000 0.429 6 I N 6.405 126.899 120.570 -0.128 0.000 2.330 6 I HA 0.295 4.465 4.170 -0.001 0.000 0.286 6 I C -0.701 175.282 176.117 -0.222 0.000 1.025 6 I CA -0.701 60.505 61.300 -0.157 0.000 1.197 6 I CB 1.365 39.289 38.000 -0.128 0.000 1.358 6 I HN 0.266 nan 8.210 nan 0.000 0.467 7 V N 5.604 125.400 119.914 -0.197 0.000 2.328 7 V HA 0.457 4.576 4.120 -0.001 0.000 0.278 7 V C -0.339 175.649 176.094 -0.177 0.000 1.021 7 V CA -0.245 61.931 62.300 -0.207 0.000 0.838 7 V CB 1.216 32.948 31.823 -0.151 0.000 0.999 7 V HN 0.688 nan 8.190 nan 0.000 0.447 8 D N 3.060 123.342 120.400 -0.198 0.000 2.878 8 D HA 0.114 4.753 4.640 -0.001 0.000 0.211 8 D C 0.018 176.334 176.300 0.027 0.000 1.271 8 D CA -0.284 53.672 54.000 -0.073 0.000 0.845 8 D CB 2.607 43.385 40.800 -0.038 0.000 1.679 8 D HN 0.608 nan 8.370 nan 0.000 0.536 9 D N 1.671 122.129 120.400 0.097 0.000 2.317 9 D HA -0.077 4.562 4.640 -0.001 0.000 0.211 9 D C -0.153 176.277 176.300 0.216 0.000 0.966 9 D CA 0.534 54.651 54.000 0.195 0.000 0.876 9 D CB 0.334 41.205 40.800 0.118 0.000 0.927 9 D HN 0.366 nan 8.370 nan 0.000 0.519 10 E N 0.720 121.018 120.200 0.164 0.000 2.089 10 E HA 0.106 4.455 4.350 -0.001 0.000 0.284 10 E C 0.640 177.352 176.600 0.188 0.000 1.023 10 E CA -0.413 56.072 56.400 0.141 0.000 0.819 10 E CB 1.879 31.638 29.700 0.099 0.000 1.076 10 E HN -0.092 nan 8.360 nan 0.000 0.396 11 K N 4.939 125.447 120.400 0.178 0.000 2.063 11 K HA -0.129 4.191 4.320 -0.001 0.000 0.208 11 K C -1.039 175.650 176.600 0.148 0.000 1.048 11 K CA 1.618 58.023 56.287 0.197 0.000 0.928 11 K CB -0.763 31.762 32.500 0.041 0.000 0.713 11 K HN 0.280 nan 8.250 nan 0.000 0.442 12 P HA -0.173 nan 4.420 nan 0.000 0.216 12 P C 0.985 178.344 177.300 0.098 0.000 1.153 12 P CA 1.144 64.288 63.100 0.074 0.000 0.858 12 P CB -0.050 31.677 31.700 0.046 0.000 0.789 13 I N -0.828 119.815 120.570 0.122 0.000 2.163 13 I HA -0.143 4.026 4.170 -0.001 0.000 0.240 13 I C 2.463 178.680 176.117 0.168 0.000 1.081 13 I CA 1.516 62.913 61.300 0.162 0.000 1.353 13 I CB -2.123 35.976 38.000 0.166 0.000 1.054 13 I HN 0.018 nan 8.210 nan 0.000 0.407 14 S N 0.865 116.654 115.700 0.149 0.000 2.372 14 S HA -0.254 4.215 4.470 -0.001 0.000 0.227 14 S C 1.748 176.437 174.600 0.149 0.000 1.044 14 S CA 2.124 60.398 58.200 0.124 0.000 1.050 14 S CB -0.268 63.044 63.200 0.186 0.000 0.901 14 S HN 0.388 nan 8.310 nan 0.000 0.447 15 D N 0.809 121.309 120.400 0.168 0.000 2.117 15 D HA -0.024 4.615 4.640 -0.001 0.000 0.197 15 D C 1.876 178.281 176.300 0.174 0.000 0.987 15 D CA 1.106 55.200 54.000 0.157 0.000 0.829 15 D CB -0.400 40.471 40.800 0.118 0.000 0.961 15 D HN 0.472 nan 8.370 nan 0.000 0.460 16 I N 0.395 121.062 120.570 0.161 0.000 2.226 16 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 16 I C 2.227 178.513 176.117 0.282 0.000 1.100 16 I CA 0.828 62.241 61.300 0.189 0.000 1.374 16 I CB -0.091 37.994 38.000 0.141 0.000 1.057 16 I HN -0.015 nan 8.210 nan 0.000 0.413 17 I N 0.384 121.107 120.570 0.254 0.000 2.286 17 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 17 I C 2.579 178.795 176.117 0.166 0.000 1.104 17 I CA 1.145 62.572 61.300 0.211 0.000 1.397 17 I CB -0.383 37.676 38.000 0.099 0.000 1.072 17 I HN 0.153 nan 8.210 nan 0.000 0.417 18 K N 1.146 121.638 120.400 0.153 0.000 2.032 18 K HA -0.267 4.052 4.320 -0.001 0.000 0.209 18 K C 2.268 178.966 176.600 0.164 0.000 1.048 18 K CA 1.871 58.239 56.287 0.135 0.000 0.927 18 K CB -0.296 32.285 32.500 0.136 0.000 0.712 18 K HN 0.180 nan 8.250 nan 0.000 0.441 19 F N 1.972 121.967 119.950 0.075 0.000 2.095 19 F HA -0.207 4.319 4.527 -0.001 0.000 0.298 19 F C 1.500 177.341 175.800 0.068 0.000 1.104 19 F CA 2.263 60.301 58.000 0.064 0.000 1.232 19 F CB -0.492 38.542 39.000 0.058 0.000 0.987 19 F HN 0.162 nan 8.300 nan 0.000 0.475 20 N N -0.458 118.315 118.700 0.123 0.000 2.166 20 N HA -0.188 4.551 4.740 -0.001 0.000 0.186 20 N C 1.779 177.289 175.510 0.000 0.000 1.019 20 N CA 1.774 54.840 53.050 0.026 0.000 0.856 20 N CB -0.166 38.439 38.487 0.196 0.000 0.993 20 N HN 0.226 nan 8.380 nan 0.000 0.426 21 M N 0.010 119.658 119.600 0.079 0.000 2.200 21 M HA 0.004 4.483 4.480 -0.001 0.000 0.265 21 M C 1.826 178.182 176.300 0.094 0.000 1.066 21 M CA 1.267 56.683 55.300 0.192 0.000 1.127 21 M CB -1.291 31.430 32.600 0.201 0.000 1.379 21 M HN 0.107 nan 8.290 nan 0.000 0.420 22 T N 1.001 115.549 114.554 -0.010 0.000 2.746 22 T HA -0.115 4.235 4.350 -0.001 0.000 0.267 22 T C 1.913 176.513 174.700 -0.167 0.000 1.039 22 T CA 1.061 63.120 62.100 -0.069 0.000 1.142 22 T CB -0.063 68.764 68.868 -0.068 0.000 0.866 22 T HN 0.225 nan 8.240 nan 0.000 0.444 23 K N 1.248 121.483 120.400 -0.275 0.000 2.152 23 K HA -0.054 4.266 4.320 -0.001 0.000 0.206 23 K C 1.981 178.446 176.600 -0.225 0.000 1.048 23 K CA 0.912 57.023 56.287 -0.293 0.000 0.933 23 K CB -0.204 32.060 32.500 -0.393 0.000 0.721 23 K HN 0.391 nan 8.250 nan 0.000 0.447 24 E N -0.394 119.661 120.200 -0.242 0.000 2.511 24 E HA -0.015 4.334 4.350 -0.001 0.000 0.196 24 E C 1.017 177.295 176.600 -0.537 0.000 1.066 24 E CA 0.615 56.780 56.400 -0.392 0.000 0.871 24 E CB 0.161 29.546 29.700 -0.525 0.000 0.863 24 E HN 0.507 nan 8.360 nan 0.000 0.520 25 G N 0.810 109.399 108.800 -0.352 0.000 2.157 25 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.248 25 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.248 25 G C -0.007 174.770 174.900 -0.205 0.000 0.979 25 G CA 0.072 45.017 45.100 -0.258 0.000 0.650 25 G HN 0.289 nan 8.290 nan 0.000 0.529 26 Y N 0.622 120.900 120.300 -0.036 0.000 2.304 26 Y HA 0.483 5.032 4.550 -0.002 0.000 0.327 26 Y C 1.002 176.888 175.900 -0.023 0.000 1.209 26 Y CA -0.371 57.713 58.100 -0.027 0.000 1.299 26 Y CB 0.725 39.169 38.460 -0.026 0.000 1.249 26 Y HN 0.232 nan 8.280 nan 0.000 0.519 27 E N 1.683 121.983 120.200 0.167 0.000 2.289 27 E HA 0.333 4.682 4.350 -0.001 0.000 0.278 27 E C -1.502 175.140 176.600 0.071 0.000 1.032 27 E CA -0.401 56.051 56.400 0.086 0.000 0.854 27 E CB 0.799 30.533 29.700 0.056 0.000 1.046 27 E HN 0.382 nan 8.360 nan 0.000 0.409 28 V N 5.677 125.623 119.914 0.054 0.000 2.459 28 V HA 0.323 4.442 4.120 -0.001 0.000 0.295 28 V C -0.242 175.863 176.094 0.020 0.000 1.029 28 V CA -0.696 61.624 62.300 0.034 0.000 0.874 28 V CB 1.472 33.323 31.823 0.047 0.000 0.985 28 V HN 0.579 nan 8.190 nan 0.000 0.438 29 V N 1.975 121.887 119.914 -0.004 0.000 2.628 29 V HA 0.939 5.058 4.120 -0.001 0.000 0.306 29 V C -0.101 175.960 176.094 -0.055 0.000 1.045 29 V CA -0.405 61.888 62.300 -0.011 0.000 0.905 29 V CB 1.772 33.592 31.823 -0.006 0.000 0.997 29 V HN 0.912 nan 8.190 nan 0.000 0.436 30 T N 1.190 115.701 114.554 -0.073 0.000 2.885 30 T HA 0.932 5.282 4.350 -0.001 0.000 0.285 30 T C -0.224 174.283 174.700 -0.321 0.000 1.019 30 T CA -0.200 61.753 62.100 -0.245 0.000 1.010 30 T CB 1.753 70.450 68.868 -0.284 0.000 1.022 30 T HN 1.890 nan 8.240 nan 0.000 0.466 31 A N 1.178 123.680 122.820 -0.530 0.000 2.449 31 A HA 0.774 5.093 4.320 -0.001 0.000 0.302 31 A C -0.598 176.586 177.584 -0.667 0.000 1.048 31 A CA -0.965 50.835 52.037 -0.395 0.000 0.708 31 A CB 0.918 19.824 19.000 -0.157 0.000 1.274 31 A HN 0.801 nan 8.150 nan 0.000 0.410 32 F N 0.800 120.756 119.950 0.010 0.000 2.682 32 F HA 0.211 4.738 4.527 0.001 0.000 0.308 32 F C 0.782 176.586 175.800 0.006 0.000 1.093 32 F CA 0.128 58.133 58.000 0.009 0.000 1.244 32 F CB 0.380 39.387 39.000 0.012 0.000 1.052 32 F HN 0.737 nan 8.300 nan 0.000 0.573 33 N N -1.817 116.945 118.700 0.102 0.000 3.106 33 N HA 0.338 5.077 4.740 -0.001 0.000 0.253 33 N C 0.754 176.277 175.510 0.021 0.000 1.506 33 N CA -0.299 52.788 53.050 0.061 0.000 0.876 33 N CB 0.319 38.852 38.487 0.075 0.000 1.452 33 N HN -0.151 nan 8.380 nan 0.000 0.542 34 G N -0.516 108.293 108.800 0.015 0.000 2.421 34 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.217 34 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.217 34 G C 1.252 176.159 174.900 0.012 0.000 1.143 34 G CA 0.798 45.899 45.100 0.000 0.000 0.784 34 G HN 0.653 nan 8.290 nan 0.000 0.541 35 R N 0.581 121.096 120.500 0.024 0.000 2.070 35 R HA -0.055 4.284 4.340 -0.001 0.000 0.233 35 R C 2.416 178.739 176.300 0.039 0.000 1.137 35 R CA 1.708 57.827 56.100 0.032 0.000 0.945 35 R CB -0.324 29.996 30.300 0.033 0.000 0.845 35 R HN 0.421 nan 8.270 nan 0.000 0.430 36 E N -0.070 120.156 120.200 0.045 0.000 2.118 36 E HA -0.217 4.133 4.350 -0.001 0.000 0.195 36 E C 1.933 178.551 176.600 0.029 0.000 0.992 36 E CA 1.164 57.593 56.400 0.048 0.000 0.804 36 E CB -0.128 29.617 29.700 0.075 0.000 0.741 36 E HN 0.502 nan 8.360 nan 0.000 0.458 37 A N 1.209 124.035 122.820 0.010 0.000 1.877 37 A HA -0.163 4.157 4.320 -0.001 0.000 0.216 37 A C 2.193 179.813 177.584 0.060 0.000 1.186 37 A CA 1.082 53.120 52.037 0.000 0.000 0.620 37 A CB -0.596 18.382 19.000 -0.036 0.000 0.822 37 A HN 0.132 nan 8.150 nan 0.000 0.443 38 L N -0.885 120.378 121.223 0.067 0.000 2.093 38 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 38 L C 2.593 179.553 176.870 0.150 0.000 1.085 38 L CA 1.529 56.452 54.840 0.137 0.000 0.755 38 L CB -0.591 41.524 42.059 0.093 0.000 0.904 38 L HN 0.476 nan 8.230 nan 0.000 0.435 39 E N -0.506 119.743 120.200 0.082 0.000 2.072 39 E HA -0.221 4.128 4.350 -0.001 0.000 0.191 39 E C 2.310 178.934 176.600 0.039 0.000 0.985 39 E CA 0.855 57.285 56.400 0.051 0.000 0.801 39 E CB 0.020 29.742 29.700 0.038 0.000 0.750 39 E HN 0.417 nan 8.360 nan 0.000 0.452 40 Q N 0.002 119.834 119.800 0.054 0.000 2.079 40 Q HA -0.148 4.191 4.340 -0.001 0.000 0.200 40 Q C 2.095 178.129 176.000 0.057 0.000 0.974 40 Q CA 0.931 56.757 55.803 0.038 0.000 0.840 40 Q CB -0.442 28.311 28.738 0.025 0.000 0.898 40 Q HN 0.305 nan 8.270 nan 0.000 0.430 41 F N 2.441 122.370 119.950 -0.035 0.000 2.091 41 F HA -0.208 4.318 4.527 -0.002 0.000 0.299 41 F C 1.909 177.693 175.800 -0.026 0.000 1.103 41 F CA 1.516 59.495 58.000 -0.036 0.000 1.228 41 F CB -0.001 38.977 39.000 -0.038 0.000 0.984 41 F HN -0.002 nan 8.300 nan 0.000 0.477 42 E N 0.537 120.552 120.200 -0.308 0.000 2.072 42 E HA -0.085 4.265 4.350 -0.001 0.000 0.190 42 E C 2.416 178.856 176.600 -0.266 0.000 0.982 42 E CA 1.168 57.320 56.400 -0.414 0.000 0.803 42 E CB -0.763 28.835 29.700 -0.168 0.000 0.755 42 E HN 0.504 nan 8.360 nan 0.000 0.453 43 A N 1.152 123.886 122.820 -0.145 0.000 1.930 43 A HA -0.097 4.222 4.320 -0.001 0.000 0.215 43 A C 1.925 179.452 177.584 -0.095 0.000 1.176 43 A CA 1.017 52.998 52.037 -0.094 0.000 0.632 43 A CB -0.020 18.953 19.000 -0.045 0.000 0.819 43 A HN 0.028 nan 8.150 nan 0.000 0.445 44 E N -0.748 119.396 120.200 -0.094 0.000 2.364 44 E HA 0.022 4.371 4.350 -0.001 0.000 0.196 44 E C -0.307 176.245 176.600 -0.081 0.000 0.990 44 E CA 0.202 56.564 56.400 -0.064 0.000 0.886 44 E CB -0.023 29.661 29.700 -0.026 0.000 0.866 44 E HN 0.685 nan 8.360 nan 0.000 0.493 45 Q N 1.270 120.979 119.800 -0.152 0.000 2.447 45 Q HA -0.144 4.195 4.340 -0.001 0.000 0.348 45 Q C -2.283 173.706 176.000 -0.019 0.000 1.421 45 Q CA 0.020 55.742 55.803 -0.136 0.000 0.978 45 Q CB -1.356 27.303 28.738 -0.133 0.000 1.191 45 Q HN 0.234 nan 8.270 nan 0.000 0.371 46 P HA -0.040 nan 4.420 nan 0.000 0.272 46 P C 0.076 177.392 177.300 0.027 0.000 1.230 46 P CA -0.049 63.067 63.100 0.028 0.000 0.788 46 P CB 0.638 32.361 31.700 0.038 0.000 0.949 47 D N 0.098 120.490 120.400 -0.014 0.000 2.277 47 D HA 0.081 4.721 4.640 -0.001 0.000 0.208 47 D C 0.808 177.077 176.300 -0.051 0.000 0.962 47 D CA 1.104 55.088 54.000 -0.026 0.000 0.865 47 D CB 0.514 41.289 40.800 -0.042 0.000 0.939 47 D HN 0.330 nan 8.370 nan 0.000 0.510 48 I N -0.172 120.352 120.570 -0.077 0.000 2.842 48 I HA 0.254 4.423 4.170 -0.001 0.000 0.297 48 I C -1.906 174.148 176.117 -0.105 0.000 1.380 48 I CA -0.710 60.528 61.300 -0.104 0.000 1.018 48 I CB 2.417 40.321 38.000 -0.160 0.000 1.311 48 I HN -0.335 nan 8.210 nan 0.000 0.439 49 I N 7.183 127.685 120.570 -0.112 0.000 2.465 49 I HA 0.455 4.624 4.170 -0.001 0.000 0.291 49 I C -0.752 175.276 176.117 -0.148 0.000 1.014 49 I CA -0.634 60.593 61.300 -0.122 0.000 1.093 49 I CB 1.895 39.818 38.000 -0.129 0.000 1.267 49 I HN 0.347 nan 8.210 nan 0.000 0.431 50 I N 6.759 127.234 120.570 -0.158 0.000 2.321 50 I HA 0.298 4.467 4.170 -0.001 0.000 0.291 50 I C -0.878 175.127 176.117 -0.185 0.000 0.998 50 I CA -0.609 60.581 61.300 -0.183 0.000 1.227 50 I CB 1.573 39.458 38.000 -0.192 0.000 1.368 50 I HN 0.301 nan 8.210 nan 0.000 0.466 51 L N 7.056 128.157 121.223 -0.204 0.000 2.377 51 L HA 0.451 4.791 4.340 -0.001 0.000 0.270 51 L C -0.454 176.295 176.870 -0.202 0.000 0.991 51 L CA -0.243 54.486 54.840 -0.187 0.000 0.851 51 L CB 1.200 43.153 42.059 -0.177 0.000 1.218 51 L HN 0.460 nan 8.230 nan 0.000 0.420 52 D N 2.687 122.990 120.400 -0.162 0.000 2.368 52 D HA 0.185 4.824 4.640 -0.001 0.000 0.240 52 D C 0.776 177.014 176.300 -0.104 0.000 1.169 52 D CA 0.254 54.176 54.000 -0.131 0.000 0.906 52 D CB 0.998 41.749 40.800 -0.083 0.000 1.187 52 D HN 0.584 nan 8.370 nan 0.000 0.435 53 L N 0.546 121.725 121.223 -0.073 0.000 2.433 53 L HA 0.210 4.549 4.340 -0.001 0.000 0.200 53 L C 0.869 177.738 176.870 -0.002 0.000 1.059 53 L CA 0.085 54.904 54.840 -0.035 0.000 0.835 53 L CB -0.151 41.903 42.059 -0.007 0.000 1.076 53 L HN 0.322 nan 8.230 nan 0.000 0.481 54 M N 2.746 122.352 119.600 0.010 0.000 2.383 54 M HA 0.310 4.790 4.480 -0.001 0.000 0.337 54 M C -1.092 175.219 176.300 0.019 0.000 1.422 54 M CA 0.636 55.949 55.300 0.022 0.000 1.333 54 M CB 0.062 32.681 32.600 0.032 0.000 1.488 54 M HN 0.095 nan 8.290 nan 0.000 0.454 55 L N 4.115 125.348 121.223 0.017 0.000 2.388 55 L HA 0.663 5.002 4.340 -0.001 0.000 0.264 55 L C -2.284 174.603 176.870 0.027 0.000 0.998 55 L CA -2.179 52.674 54.840 0.022 0.000 0.817 55 L CB 2.322 44.386 42.059 0.007 0.000 1.338 55 L HN 0.331 nan 8.230 nan 0.000 0.414 56 P HA 0.164 nan 4.420 nan 0.000 0.270 56 P C -0.108 177.210 177.300 0.030 0.000 1.223 56 P CA 0.065 63.186 63.100 0.034 0.000 0.785 56 P CB 0.618 32.344 31.700 0.043 0.000 0.923 57 E N -0.909 119.307 120.200 0.026 0.000 4.308 57 E HA -0.234 4.115 4.350 -0.001 0.000 0.178 57 E C 0.188 176.799 176.600 0.019 0.000 1.202 57 E CA 1.633 58.047 56.400 0.023 0.000 2.440 57 E CB -1.478 28.238 29.700 0.027 0.000 1.767 57 E HN 0.450 nan 8.360 nan 0.000 0.455 58 I N 2.655 123.234 120.570 0.016 0.000 2.534 58 I HA 0.201 4.371 4.170 -0.001 0.000 0.288 58 I C -0.236 175.884 176.117 0.006 0.000 1.077 58 I CA -0.937 60.370 61.300 0.010 0.000 1.051 58 I CB 1.798 39.802 38.000 0.007 0.000 1.234 58 I HN 0.098 nan 8.210 nan 0.000 0.425 59 D N 4.063 124.467 120.400 0.007 0.000 2.377 59 D HA 0.198 4.837 4.640 -0.001 0.000 0.245 59 D C 1.384 177.678 176.300 -0.010 0.000 1.196 59 D CA -0.394 53.609 54.000 0.005 0.000 0.962 59 D CB 1.054 41.864 40.800 0.016 0.000 1.127 59 D HN 0.584 nan 8.370 nan 0.000 0.471 60 G N -0.233 108.556 108.800 -0.019 0.000 2.432 60 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.219 60 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.219 60 G C 1.441 176.316 174.900 -0.042 0.000 1.135 60 G CA 0.431 45.504 45.100 -0.045 0.000 0.767 60 G HN 0.483 nan 8.290 nan 0.000 0.550 61 L N -0.009 121.206 121.223 -0.013 0.000 2.056 61 L HA -0.032 4.307 4.340 -0.001 0.000 0.207 61 L C 2.924 179.782 176.870 -0.019 0.000 1.078 61 L CA 0.926 55.762 54.840 -0.007 0.000 0.749 61 L CB -0.311 41.763 42.059 0.025 0.000 0.901 61 L HN 0.115 nan 8.230 nan 0.000 0.433 62 E N -0.012 120.181 120.200 -0.011 0.000 2.077 62 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 62 E C 2.366 178.946 176.600 -0.034 0.000 0.989 62 E CA 1.025 57.416 56.400 -0.015 0.000 0.800 62 E CB -0.315 29.384 29.700 -0.003 0.000 0.746 62 E HN 0.270 nan 8.360 nan 0.000 0.452 63 V N 1.610 121.496 119.914 -0.046 0.000 2.287 63 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 63 V C 2.465 178.490 176.094 -0.115 0.000 1.053 63 V CA 1.983 64.239 62.300 -0.073 0.000 1.027 63 V CB -0.923 30.853 31.823 -0.079 0.000 0.646 63 V HN 0.265 nan 8.190 nan 0.000 0.447 64 A N -0.398 122.357 122.820 -0.108 0.000 1.877 64 A HA -0.291 4.028 4.320 -0.001 0.000 0.216 64 A C 2.347 179.866 177.584 -0.109 0.000 1.186 64 A CA 2.317 54.278 52.037 -0.127 0.000 0.620 64 A CB -0.544 18.397 19.000 -0.098 0.000 0.822 64 A HN 0.531 nan 8.150 nan 0.000 0.443 65 K N -0.828 119.529 120.400 -0.072 0.000 2.063 65 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 65 K C 2.257 178.824 176.600 -0.056 0.000 1.048 65 K CA 2.045 58.300 56.287 -0.054 0.000 0.928 65 K CB -0.322 32.158 32.500 -0.032 0.000 0.713 65 K HN 0.592 nan 8.250 nan 0.000 0.442 66 T N -0.376 114.143 114.554 -0.058 0.000 2.857 66 T HA -0.055 4.294 4.350 -0.001 0.000 0.266 66 T C 1.935 176.593 174.700 -0.070 0.000 1.048 66 T CA 1.002 63.076 62.100 -0.044 0.000 1.139 66 T CB -0.217 68.641 68.868 -0.016 0.000 0.874 66 T HN 0.237 nan 8.240 nan 0.000 0.455 67 I N 0.629 121.097 120.570 -0.170 0.000 2.208 67 I HA -0.134 4.035 4.170 -0.001 0.000 0.245 67 I C 3.037 179.047 176.117 -0.179 0.000 1.097 67 I CA 1.152 62.259 61.300 -0.322 0.000 1.363 67 I CB -0.299 37.328 38.000 -0.621 0.000 1.051 67 I HN 0.160 nan 8.210 nan 0.000 0.413 68 R N 1.119 121.539 120.500 -0.133 0.000 2.193 68 R HA -0.136 4.203 4.340 -0.001 0.000 0.229 68 R C 2.011 178.290 176.300 -0.034 0.000 1.110 68 R CA 0.898 56.952 56.100 -0.078 0.000 0.988 68 R CB -0.454 29.804 30.300 -0.069 0.000 0.871 68 R HN 0.470 nan 8.270 nan 0.000 0.458 69 K N -0.320 120.066 120.400 -0.023 0.000 2.211 69 K HA -0.113 4.206 4.320 -0.001 0.000 0.204 69 K C 1.697 178.310 176.600 0.022 0.000 1.047 69 K CA 1.931 58.219 56.287 0.002 0.000 0.935 69 K CB 0.059 32.565 32.500 0.009 0.000 0.728 69 K HN 0.340 nan 8.250 nan 0.000 0.452 70 T N -4.484 110.097 114.554 0.044 0.000 2.969 70 T HA 0.119 4.469 4.350 -0.001 0.000 0.258 70 T C 0.476 175.233 174.700 0.095 0.000 0.962 70 T CA -0.485 61.661 62.100 0.077 0.000 0.903 70 T CB 0.764 69.703 68.868 0.119 0.000 1.177 70 T HN -0.032 nan 8.240 nan 0.000 0.511 71 S N 0.907 116.658 115.700 0.086 0.000 2.549 71 S HA 0.550 5.019 4.470 -0.001 0.000 0.280 71 S C 0.334 174.947 174.600 0.021 0.000 1.109 71 S CA -0.177 58.086 58.200 0.104 0.000 0.905 71 S CB 1.861 65.219 63.200 0.262 0.000 1.081 71 S HN 0.388 nan 8.310 nan 0.000 0.477 72 S N 2.638 118.352 115.700 0.024 0.000 2.582 72 S HA 0.193 4.663 4.470 -0.001 0.000 0.234 72 S C 0.519 175.114 174.600 -0.009 0.000 0.961 72 S CA -0.305 57.892 58.200 -0.005 0.000 0.953 72 S CB -0.026 63.173 63.200 -0.001 0.000 0.800 72 S HN 0.802 nan 8.310 nan 0.000 0.471 73 V N 3.534 123.452 119.914 0.007 0.000 2.681 73 V HA 0.158 4.277 4.120 -0.001 0.000 0.306 73 V C -2.403 173.663 176.094 -0.047 0.000 1.077 73 V CA -1.433 60.870 62.300 0.003 0.000 1.224 73 V CB 0.183 32.042 31.823 0.060 0.000 0.879 73 V HN 0.267 nan 8.190 nan 0.000 0.494 74 P HA 0.251 nan 4.420 nan 0.000 0.265 74 P C -0.705 176.542 177.300 -0.089 0.000 1.193 74 P CA 0.475 63.537 63.100 -0.062 0.000 0.765 74 P CB 0.277 31.942 31.700 -0.059 0.000 0.823 75 I N 3.346 123.859 120.570 -0.095 0.000 2.466 75 I HA 0.337 4.506 4.170 -0.001 0.000 0.289 75 I C -0.282 175.767 176.117 -0.112 0.000 1.026 75 I CA -0.716 60.513 61.300 -0.119 0.000 1.078 75 I CB 1.807 39.727 38.000 -0.133 0.000 1.249 75 I HN 0.147 nan 8.210 nan 0.000 0.429 76 L N 7.242 128.384 121.223 -0.136 0.000 2.295 76 L HA 0.549 4.888 4.340 -0.001 0.000 0.281 76 L C -0.469 176.273 176.870 -0.214 0.000 1.018 76 L CA -0.398 54.354 54.840 -0.147 0.000 0.841 76 L CB 0.810 42.783 42.059 -0.143 0.000 1.218 76 L HN 0.626 nan 8.230 nan 0.000 0.424 77 M N 5.460 124.897 119.600 -0.271 0.000 2.242 77 M HA 0.304 4.784 4.480 -0.001 0.000 0.344 77 M C -0.739 175.243 176.300 -0.529 0.000 1.140 77 M CA 0.125 55.158 55.300 -0.445 0.000 1.160 77 M CB 1.218 33.433 32.600 -0.643 0.000 1.491 77 M HN 0.501 nan 8.290 nan 0.000 0.459 78 L N 2.343 123.288 121.223 -0.464 0.000 2.504 78 L HA 0.521 4.860 4.340 -0.001 0.000 0.265 78 L C -1.262 175.438 176.870 -0.283 0.000 0.975 78 L CA -0.006 54.606 54.840 -0.379 0.000 0.864 78 L CB 1.461 43.289 42.059 -0.385 0.000 1.212 78 L HN 0.821 nan 8.230 nan 0.000 0.416 79 S N 2.080 117.654 115.700 -0.209 0.000 2.556 79 S HA 0.643 5.112 4.470 -0.001 0.000 0.271 79 S C 0.662 175.301 174.600 0.064 0.000 1.135 79 S CA 0.296 58.454 58.200 -0.070 0.000 0.858 79 S CB 2.061 65.207 63.200 -0.091 0.000 1.114 79 S HN 0.694 nan 8.310 nan 0.000 0.468 80 A N 2.752 125.620 122.820 0.080 0.000 2.067 80 A HA 0.148 4.467 4.320 -0.001 0.000 0.219 80 A C 0.751 178.407 177.584 0.121 0.000 1.158 80 A CA 0.856 52.954 52.037 0.101 0.000 0.661 80 A CB -0.329 18.719 19.000 0.080 0.000 0.801 80 A HN 0.653 nan 8.150 nan 0.000 0.452 81 K N 1.955 122.440 120.400 0.142 0.000 2.351 81 K HA 0.043 4.362 4.320 -0.001 0.000 0.287 81 K C -0.632 176.099 176.600 0.218 0.000 1.068 81 K CA 0.516 56.906 56.287 0.170 0.000 0.998 81 K CB 0.313 32.925 32.500 0.187 0.000 0.968 81 K HN 0.587 nan 8.250 nan 0.000 0.464 82 D N -0.015 120.461 120.400 0.127 0.000 2.535 82 D HA -0.050 4.589 4.640 -0.001 0.000 0.229 82 D C 0.315 176.620 176.300 0.008 0.000 1.238 82 D CA -0.383 53.665 54.000 0.081 0.000 0.824 82 D CB 0.075 40.929 40.800 0.090 0.000 1.045 82 D HN 0.215 nan 8.370 nan 0.000 0.500 83 S N -0.627 115.083 115.700 0.017 0.000 2.614 83 S HA 0.131 4.600 4.470 -0.001 0.000 0.265 83 S C 1.249 175.834 174.600 -0.025 0.000 1.303 83 S CA -0.512 57.700 58.200 0.019 0.000 1.000 83 S CB 2.350 65.592 63.200 0.070 0.000 0.935 83 S HN 0.145 nan 8.310 nan 0.000 0.551 84 E N 0.621 120.818 120.200 -0.004 0.000 2.070 84 E HA -0.240 4.110 4.350 -0.001 0.000 0.197 84 E C 1.621 178.203 176.600 -0.029 0.000 1.004 84 E CA 1.556 57.937 56.400 -0.031 0.000 0.805 84 E CB -0.279 29.424 29.700 0.005 0.000 0.744 84 E HN 0.793 nan 8.360 nan 0.000 0.451 85 F N 2.036 121.941 119.950 -0.075 0.000 2.095 85 F HA -0.257 4.269 4.527 -0.002 0.000 0.298 85 F C 1.895 177.645 175.800 -0.083 0.000 1.104 85 F CA 2.152 60.114 58.000 -0.062 0.000 1.232 85 F CB -0.196 38.783 39.000 -0.036 0.000 0.987 85 F HN 0.054 nan 8.300 nan 0.000 0.475 86 D N 0.508 120.956 120.400 0.080 0.000 2.092 86 D HA -0.193 4.446 4.640 -0.001 0.000 0.193 86 D C 2.197 178.309 176.300 -0.313 0.000 0.994 86 D CA 1.642 55.637 54.000 -0.009 0.000 0.828 86 D CB -0.408 40.437 40.800 0.075 0.000 0.963 86 D HN 0.368 nan 8.370 nan 0.000 0.450 87 K N 0.402 120.460 120.400 -0.570 0.000 2.026 87 K HA -0.071 4.248 4.320 -0.001 0.000 0.208 87 K C 2.293 178.653 176.600 -0.401 0.000 1.048 87 K CA 0.610 56.389 56.287 -0.846 0.000 0.929 87 K CB -0.204 31.900 32.500 -0.660 0.000 0.713 87 K HN -0.035 nan 8.250 nan 0.000 0.439 88 V N 2.891 122.613 119.914 -0.321 0.000 2.255 88 V HA -0.252 3.867 4.120 -0.001 0.000 0.247 88 V C 2.339 178.261 176.094 -0.286 0.000 1.051 88 V CA 1.812 63.954 62.300 -0.264 0.000 1.018 88 V CB -0.614 31.059 31.823 -0.250 0.000 0.641 88 V HN 0.434 nan 8.190 nan 0.000 0.445 89 I N 0.748 121.061 120.570 -0.430 0.000 2.439 89 I HA -0.012 4.157 4.170 -0.001 0.000 0.251 89 I C 2.322 178.347 176.117 -0.154 0.000 1.139 89 I CA 2.129 63.215 61.300 -0.357 0.000 1.438 89 I CB -1.932 35.755 38.000 -0.522 0.000 1.085 89 I HN 0.256 nan 8.210 nan 0.000 0.427 90 G N 2.412 111.173 108.800 -0.065 0.000 2.491 90 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.218 90 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.218 90 G C 1.800 176.725 174.900 0.040 0.000 1.180 90 G CA 1.321 46.477 45.100 0.092 0.000 0.774 90 G HN 0.484 nan 8.290 nan 0.000 0.562 91 L N 0.166 121.395 121.223 0.011 0.000 2.056 91 L HA -0.024 4.315 4.340 -0.001 0.000 0.207 91 L C 2.890 179.735 176.870 -0.042 0.000 1.078 91 L CA 1.004 55.838 54.840 -0.011 0.000 0.749 91 L CB -0.310 41.730 42.059 -0.031 0.000 0.901 91 L HN 0.132 nan 8.230 nan 0.000 0.433 92 E N -0.054 120.104 120.200 -0.071 0.000 2.204 92 E HA -0.133 4.216 4.350 -0.001 0.000 0.194 92 E C 2.087 178.652 176.600 -0.058 0.000 0.989 92 E CA 0.811 57.168 56.400 -0.072 0.000 0.824 92 E CB -0.022 29.619 29.700 -0.100 0.000 0.756 92 E HN 0.303 nan 8.360 nan 0.000 0.477 93 L N -0.686 120.504 121.223 -0.055 0.000 2.478 93 L HA 0.082 4.421 4.340 -0.001 0.000 0.223 93 L C 1.620 178.463 176.870 -0.045 0.000 1.140 93 L CA 1.419 56.232 54.840 -0.045 0.000 0.842 93 L CB -0.465 41.570 42.059 -0.040 0.000 0.953 93 L HN 0.292 nan 8.230 nan 0.000 0.452 94 G N -2.183 106.592 108.800 -0.042 0.000 2.370 94 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.174 94 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.174 94 G C 0.499 175.371 174.900 -0.048 0.000 1.002 94 G CA -0.114 44.958 45.100 -0.047 0.000 0.730 94 G HN 0.513 nan 8.290 nan 0.000 0.497 95 A N 0.555 123.354 122.820 -0.036 0.000 2.462 95 A HA 0.532 4.851 4.320 -0.001 0.000 0.243 95 A C 1.019 178.590 177.584 -0.022 0.000 1.076 95 A CA 0.839 52.856 52.037 -0.034 0.000 0.773 95 A CB 0.292 19.292 19.000 -0.001 0.000 1.010 95 A HN 0.194 nan 8.150 nan 0.000 0.493 96 D N -0.223 120.158 120.400 -0.033 0.000 2.327 96 D HA 0.048 4.687 4.640 -0.001 0.000 0.205 96 D C -0.273 176.022 176.300 -0.009 0.000 0.989 96 D CA 0.924 54.909 54.000 -0.024 0.000 0.873 96 D CB 0.471 41.250 40.800 -0.035 0.000 0.955 96 D HN 0.627 nan 8.370 nan 0.000 0.515 97 D N -1.405 118.993 120.400 -0.003 0.000 2.622 97 D HA 0.209 4.848 4.640 -0.001 0.000 0.255 97 D C -1.950 174.390 176.300 0.066 0.000 1.246 97 D CA -0.619 53.397 54.000 0.027 0.000 0.795 97 D CB 1.695 42.493 40.800 -0.003 0.000 1.369 97 D HN -0.225 nan 8.370 nan 0.000 0.425 98 Y N 1.125 121.394 120.300 -0.051 0.000 2.323 98 Y HA 0.490 5.040 4.550 -0.001 0.000 0.322 98 Y C -1.735 174.142 175.900 -0.039 0.000 1.133 98 Y CA -0.507 57.562 58.100 -0.051 0.000 1.093 98 Y CB 1.193 39.626 38.460 -0.046 0.000 1.203 98 Y HN 0.158 nan 8.280 nan 0.000 0.427 99 V N 4.967 124.923 119.914 0.071 0.000 2.628 99 V HA 0.599 4.718 4.120 -0.001 0.000 0.306 99 V C -0.175 175.972 176.094 0.089 0.000 1.045 99 V CA -0.578 61.769 62.300 0.078 0.000 0.905 99 V CB 2.199 33.999 31.823 -0.039 0.000 0.997 99 V HN 0.822 nan 8.190 nan 0.000 0.436 100 T N 1.504 116.157 114.554 0.165 0.000 2.943 100 T HA 0.602 4.951 4.350 -0.001 0.000 0.284 100 T C -0.484 174.329 174.700 0.188 0.000 1.015 100 T CA -0.923 61.284 62.100 0.178 0.000 1.042 100 T CB 1.400 70.379 68.868 0.185 0.000 1.055 100 T HN 0.525 nan 8.240 nan 0.000 0.500 101 K N 2.248 122.761 120.400 0.188 0.000 2.156 101 K HA 0.460 4.779 4.320 -0.001 0.000 0.271 101 K C -2.240 174.455 176.600 0.158 0.000 0.995 101 K CA -1.859 54.582 56.287 0.258 0.000 0.890 101 K CB 0.802 33.438 32.500 0.227 0.000 1.073 101 K HN 0.547 nan 8.250 nan 0.000 0.454 102 P HA 0.121 nan 4.420 nan 0.000 0.275 102 P C -1.040 176.342 177.300 0.136 0.000 1.228 102 P CA -0.248 62.901 63.100 0.081 0.000 0.786 102 P CB 0.333 32.023 31.700 -0.017 0.000 0.927 103 F N -1.337 118.629 119.950 0.027 0.000 2.593 103 F HA 0.620 5.146 4.527 -0.002 0.000 0.320 103 F C 0.105 175.923 175.800 0.030 0.000 1.060 103 F CA -1.470 56.547 58.000 0.028 0.000 0.940 103 F CB 1.119 40.133 39.000 0.024 0.000 1.268 103 F HN 0.251 nan 8.300 nan 0.000 0.475 104 S N 1.284 117.088 115.700 0.173 0.000 2.505 104 S HA 0.218 4.688 4.470 -0.001 0.000 0.276 104 S C 0.510 175.259 174.600 0.249 0.000 1.274 104 S CA -0.344 57.917 58.200 0.103 0.000 1.053 104 S CB -0.068 63.189 63.200 0.095 0.000 0.919 104 S HN 0.845 nan 8.310 nan 0.000 0.490 105 N N 3.774 122.564 118.700 0.149 0.000 2.069 105 N HA -0.099 4.640 4.740 -0.001 0.000 0.191 105 N C 2.011 177.629 175.510 0.180 0.000 1.031 105 N CA 0.787 53.976 53.050 0.231 0.000 0.852 105 N CB -0.077 38.505 38.487 0.157 0.000 1.018 105 N HN 0.465 nan 8.380 nan 0.000 0.423 106 R N 1.377 121.949 120.500 0.120 0.000 2.081 106 R HA -0.107 4.233 4.340 -0.001 0.000 0.235 106 R C 2.004 178.360 176.300 0.093 0.000 1.131 106 R CA 1.094 57.249 56.100 0.092 0.000 0.960 106 R CB -0.519 29.820 30.300 0.064 0.000 0.856 106 R HN 0.468 nan 8.270 nan 0.000 0.436 107 E N 0.541 120.803 120.200 0.104 0.000 2.077 107 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 107 E C 2.137 178.792 176.600 0.092 0.000 0.989 107 E CA 0.708 57.163 56.400 0.092 0.000 0.800 107 E CB -0.069 29.690 29.700 0.098 0.000 0.746 107 E HN 0.210 nan 8.360 nan 0.000 0.452 108 L N 0.771 122.072 121.223 0.129 0.000 2.013 108 L HA -0.284 4.055 4.340 -0.001 0.000 0.212 108 L C 2.635 179.541 176.870 0.060 0.000 1.073 108 L CA 1.486 56.368 54.840 0.070 0.000 0.753 108 L CB -0.358 41.754 42.059 0.087 0.000 0.890 108 L HN 0.291 nan 8.230 nan 0.000 0.432 109 Q N -0.331 119.527 119.800 0.098 0.000 2.045 109 Q HA -0.251 4.088 4.340 -0.001 0.000 0.206 109 Q C 2.230 178.284 176.000 0.089 0.000 0.991 109 Q CA 2.106 57.974 55.803 0.108 0.000 0.851 109 Q CB -0.761 28.036 28.738 0.097 0.000 0.911 109 Q HN 0.633 nan 8.270 nan 0.000 0.418 110 A N 0.913 123.774 122.820 0.068 0.000 1.933 110 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 110 A C 2.184 179.792 177.584 0.041 0.000 1.175 110 A CA 1.499 53.567 52.037 0.053 0.000 0.628 110 A CB -0.415 18.612 19.000 0.045 0.000 0.814 110 A HN 0.286 nan 8.150 nan 0.000 0.444 111 R N -0.851 119.668 120.500 0.032 0.000 2.092 111 R HA -0.034 4.306 4.340 -0.001 0.000 0.231 111 R C 2.007 178.304 176.300 -0.005 0.000 1.119 111 R CA 1.248 57.354 56.100 0.011 0.000 0.970 111 R CB -0.421 29.879 30.300 -0.000 0.000 0.864 111 R HN 0.391 nan 8.270 nan 0.000 0.440 112 V N 1.426 121.338 119.914 -0.004 0.000 2.295 112 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 112 V C 2.075 178.170 176.094 0.002 0.000 1.049 112 V CA 1.743 64.020 62.300 -0.039 0.000 1.024 112 V CB -0.340 31.437 31.823 -0.076 0.000 0.648 112 V HN 0.287 nan 8.190 nan 0.000 0.447 113 K N 0.188 120.629 120.400 0.068 0.000 2.057 113 K HA -0.145 4.175 4.320 -0.001 0.000 0.207 113 K C 2.309 178.933 176.600 0.040 0.000 1.049 113 K CA 1.518 57.855 56.287 0.084 0.000 0.931 113 K CB -0.457 32.096 32.500 0.088 0.000 0.714 113 K HN 0.470 nan 8.250 nan 0.000 0.440 114 A N 1.180 124.015 122.820 0.025 0.000 1.933 114 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 114 A C 2.044 179.629 177.584 0.002 0.000 1.175 114 A CA 1.214 53.259 52.037 0.014 0.000 0.628 114 A CB -0.459 18.548 19.000 0.011 0.000 0.814 114 A HN 0.197 nan 8.150 nan 0.000 0.444 115 L N -0.452 120.765 121.223 -0.010 0.000 2.156 115 L HA 0.011 4.350 4.340 -0.001 0.000 0.208 115 L C 2.229 179.085 176.870 -0.023 0.000 1.095 115 L CA 1.349 56.175 54.840 -0.023 0.000 0.770 115 L CB -0.586 41.447 42.059 -0.043 0.000 0.914 115 L HN 0.401 nan 8.230 nan 0.000 0.439 116 L N -1.203 120.009 121.223 -0.019 0.000 2.093 116 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 116 L C 2.697 179.571 176.870 0.007 0.000 1.085 116 L CA 1.042 55.876 54.840 -0.009 0.000 0.755 116 L CB -0.394 41.669 42.059 0.006 0.000 0.904 116 L HN 0.222 nan 8.230 nan 0.000 0.435 117 R N -0.276 120.231 120.500 0.013 0.000 2.081 117 R HA -0.091 4.248 4.340 -0.001 0.000 0.235 117 R C 1.548 177.852 176.300 0.006 0.000 1.131 117 R CA 1.082 57.190 56.100 0.014 0.000 0.960 117 R CB 0.141 30.450 30.300 0.015 0.000 0.856 117 R HN 0.178 nan 8.270 nan 0.000 0.436 118 R N 0.000 120.501 120.500 0.001 0.000 2.786 118 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 118 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 118 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 118 R HN 0.000 nan 8.270 nan 0.000 0.535