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 1nxp_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKILIVDDEK PISDIIKFNM TKEGYEVVTA FNGREALEQF EAEQPDIIIL DATA SEQUENCE DLMLPEIDGL EVAKTIRKTS SVPILMLSAK DSEFDKVIGL ELGADDYVTK DATA SEQUENCE PFSNRELQAR VKALLRRS 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 0.000 176.717 176.600 0.195 0.000 0.988 2 K CA 0.000 56.392 56.287 0.175 0.000 0.838 2 K CB 0.000 32.641 32.500 0.236 0.000 1.064 3 K N 2.223 122.680 120.400 0.095 0.000 2.274 3 K HA 0.536 4.855 4.320 -0.001 0.000 0.262 3 K C -0.884 175.705 176.600 -0.018 0.000 0.961 3 K CA -0.518 55.798 56.287 0.049 0.000 0.833 3 K CB 0.861 33.378 32.500 0.029 0.000 1.102 3 K HN 0.481 nan 8.250 nan 0.000 0.436 4 I N 4.986 125.521 120.570 -0.059 0.000 2.433 4 I HA 0.251 4.420 4.170 -0.001 0.000 0.292 4 I C -0.770 175.297 176.117 -0.083 0.000 1.001 4 I CA -1.310 59.911 61.300 -0.131 0.000 1.119 4 I CB 1.661 39.513 38.000 -0.246 0.000 1.289 4 I HN 0.465 nan 8.210 nan 0.000 0.438 5 L N 8.168 129.345 121.223 -0.077 0.000 2.272 5 L HA 0.555 4.895 4.340 -0.001 0.000 0.289 5 L C -0.770 176.034 176.870 -0.111 0.000 1.032 5 L CA 0.059 54.857 54.840 -0.070 0.000 0.810 5 L CB 0.832 42.874 42.059 -0.028 0.000 1.205 5 L HN 0.399 nan 8.230 nan 0.000 0.422 6 I N 6.174 126.663 120.570 -0.134 0.000 2.330 6 I HA 0.324 4.493 4.170 -0.001 0.000 0.289 6 I C -0.692 175.293 176.117 -0.220 0.000 1.001 6 I CA -0.686 60.516 61.300 -0.163 0.000 1.193 6 I CB 1.543 39.458 38.000 -0.141 0.000 1.345 6 I HN 0.280 nan 8.210 nan 0.000 0.461 7 V N 5.660 125.457 119.914 -0.194 0.000 2.311 7 V HA 0.426 4.546 4.120 -0.001 0.000 0.275 7 V C -0.439 175.552 176.094 -0.171 0.000 1.022 7 V CA -0.281 61.899 62.300 -0.200 0.000 0.830 7 V CB 1.151 32.891 31.823 -0.139 0.000 1.012 7 V HN 0.654 nan 8.190 nan 0.000 0.452 8 D N 3.184 123.464 120.400 -0.200 0.000 2.966 8 D HA 0.167 4.807 4.640 -0.001 0.000 0.222 8 D C 0.007 176.325 176.300 0.031 0.000 1.292 8 D CA -0.295 53.658 54.000 -0.078 0.000 0.907 8 D CB 2.619 43.389 40.800 -0.050 0.000 1.621 8 D HN 0.616 nan 8.370 nan 0.000 0.557 9 D N 1.646 122.098 120.400 0.088 0.000 2.349 9 D HA -0.044 4.595 4.640 -0.001 0.000 0.215 9 D C -0.340 176.070 176.300 0.182 0.000 1.016 9 D CA 0.235 54.337 54.000 0.171 0.000 0.870 9 D CB 0.417 41.280 40.800 0.104 0.000 0.917 9 D HN 0.308 nan 8.370 nan 0.000 0.524 10 E N 0.601 120.893 120.200 0.152 0.000 2.115 10 E HA 0.175 4.524 4.350 -0.001 0.000 0.282 10 E C 0.640 177.350 176.600 0.183 0.000 0.987 10 E CA -0.555 55.924 56.400 0.131 0.000 0.797 10 E CB 2.170 31.925 29.700 0.091 0.000 1.086 10 E HN -0.164 nan 8.360 nan 0.000 0.397 11 K N 4.816 125.315 120.400 0.164 0.000 2.057 11 K HA -0.072 4.247 4.320 -0.001 0.000 0.207 11 K C -1.066 175.617 176.600 0.138 0.000 1.049 11 K CA 1.406 57.802 56.287 0.182 0.000 0.931 11 K CB -0.816 31.704 32.500 0.033 0.000 0.714 11 K HN 0.302 nan 8.250 nan 0.000 0.440 12 P HA -0.153 nan 4.420 nan 0.000 0.215 12 P C 1.103 178.452 177.300 0.082 0.000 1.153 12 P CA 1.148 64.286 63.100 0.064 0.000 0.853 12 P CB 0.014 31.737 31.700 0.038 0.000 0.788 13 I N -1.053 119.578 120.570 0.101 0.000 2.286 13 I HA -0.150 4.020 4.170 -0.001 0.000 0.245 13 I C 2.385 178.591 176.117 0.148 0.000 1.104 13 I CA 1.573 62.952 61.300 0.132 0.000 1.397 13 I CB -1.602 36.485 38.000 0.145 0.000 1.072 13 I HN 0.044 nan 8.210 nan 0.000 0.417 14 S N 0.984 116.766 115.700 0.137 0.000 2.374 14 S HA -0.232 4.238 4.470 -0.001 0.000 0.227 14 S C 1.643 176.324 174.600 0.135 0.000 1.037 14 S CA 1.973 60.240 58.200 0.113 0.000 1.024 14 S CB -0.190 63.102 63.200 0.152 0.000 0.861 14 S HN 0.368 nan 8.310 nan 0.000 0.456 15 D N 0.812 121.303 120.400 0.152 0.000 2.144 15 D HA 0.002 4.642 4.640 -0.001 0.000 0.200 15 D C 1.860 178.258 176.300 0.163 0.000 0.978 15 D CA 0.944 55.031 54.000 0.144 0.000 0.833 15 D CB -0.356 40.508 40.800 0.107 0.000 0.961 15 D HN 0.461 nan 8.370 nan 0.000 0.470 16 I N 0.479 121.139 120.570 0.150 0.000 2.252 16 I HA -0.209 3.961 4.170 -0.001 0.000 0.245 16 I C 2.256 178.531 176.117 0.263 0.000 1.102 16 I CA 0.746 62.158 61.300 0.187 0.000 1.385 16 I CB -0.026 38.051 38.000 0.129 0.000 1.064 16 I HN -0.045 nan 8.210 nan 0.000 0.414 17 I N 0.436 121.141 120.570 0.225 0.000 2.252 17 I HA -0.283 3.887 4.170 -0.001 0.000 0.245 17 I C 2.574 178.773 176.117 0.137 0.000 1.102 17 I CA 1.207 62.615 61.300 0.180 0.000 1.385 17 I CB -0.391 37.663 38.000 0.089 0.000 1.064 17 I HN 0.171 nan 8.210 nan 0.000 0.414 18 K N 1.220 121.701 120.400 0.134 0.000 2.032 18 K HA -0.262 4.058 4.320 -0.001 0.000 0.209 18 K C 2.290 178.980 176.600 0.149 0.000 1.048 18 K CA 1.825 58.182 56.287 0.116 0.000 0.927 18 K CB -0.313 32.258 32.500 0.119 0.000 0.712 18 K HN 0.178 nan 8.250 nan 0.000 0.441 19 F N 1.941 121.930 119.950 0.066 0.000 2.069 19 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 19 F C 1.515 177.356 175.800 0.068 0.000 1.113 19 F CA 2.328 60.365 58.000 0.061 0.000 1.214 19 F CB -0.505 38.528 39.000 0.054 0.000 0.978 19 F HN 0.174 nan 8.300 nan 0.000 0.474 20 N N -0.388 118.349 118.700 0.062 0.000 2.142 20 N HA -0.189 4.550 4.740 -0.001 0.000 0.186 20 N C 1.851 177.345 175.510 -0.027 0.000 1.023 20 N CA 1.739 54.767 53.050 -0.035 0.000 0.852 20 N CB -0.170 38.410 38.487 0.156 0.000 0.998 20 N HN 0.214 nan 8.380 nan 0.000 0.424 21 M N 0.319 119.952 119.600 0.056 0.000 2.159 21 M HA -0.068 4.412 4.480 -0.001 0.000 0.263 21 M C 1.887 178.265 176.300 0.130 0.000 1.063 21 M CA 1.380 56.773 55.300 0.155 0.000 1.110 21 M CB -1.347 31.313 32.600 0.101 0.000 1.374 21 M HN 0.145 nan 8.290 nan 0.000 0.411 22 T N 0.718 115.279 114.554 0.012 0.000 2.746 22 T HA -0.132 4.218 4.350 -0.001 0.000 0.267 22 T C 1.943 176.573 174.700 -0.117 0.000 1.039 22 T CA 1.189 63.269 62.100 -0.034 0.000 1.142 22 T CB -0.095 68.745 68.868 -0.046 0.000 0.866 22 T HN 0.366 nan 8.240 nan 0.000 0.444 23 K N 0.683 120.942 120.400 -0.235 0.000 2.209 23 K HA -0.068 4.251 4.320 -0.001 0.000 0.204 23 K C 2.098 178.599 176.600 -0.166 0.000 1.048 23 K CA 0.858 56.986 56.287 -0.265 0.000 0.940 23 K CB 0.022 32.256 32.500 -0.443 0.000 0.729 23 K HN 0.322 nan 8.250 nan 0.000 0.451 24 E N -0.696 119.426 120.200 -0.130 0.000 2.481 24 E HA -0.031 4.319 4.350 -0.001 0.000 0.195 24 E C 1.004 177.416 176.600 -0.314 0.000 1.047 24 E CA 0.664 56.958 56.400 -0.176 0.000 0.867 24 E CB 0.622 30.254 29.700 -0.114 0.000 0.858 24 E HN 0.522 nan 8.360 nan 0.000 0.513 25 G N 0.863 109.520 108.800 -0.238 0.000 2.144 25 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.218 25 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.218 25 G C -0.110 174.656 174.900 -0.222 0.000 0.988 25 G CA -0.188 44.778 45.100 -0.224 0.000 0.659 25 G HN 0.230 nan 8.290 nan 0.000 0.522 26 Y N 0.756 121.034 120.300 -0.037 0.000 2.336 26 Y HA 0.471 5.021 4.550 -0.001 0.000 0.331 26 Y C 1.010 176.896 175.900 -0.025 0.000 1.211 26 Y CA -0.182 57.901 58.100 -0.029 0.000 1.346 26 Y CB 0.736 39.178 38.460 -0.030 0.000 1.271 26 Y HN 0.236 nan 8.280 nan 0.000 0.538 27 E N 1.914 122.204 120.200 0.152 0.000 2.289 27 E HA 0.345 4.694 4.350 -0.001 0.000 0.278 27 E C -1.510 175.134 176.600 0.073 0.000 1.032 27 E CA -0.416 56.035 56.400 0.085 0.000 0.854 27 E CB 0.757 30.491 29.700 0.057 0.000 1.046 27 E HN 0.392 nan 8.360 nan 0.000 0.409 28 V N 5.800 125.744 119.914 0.051 0.000 2.417 28 V HA 0.299 4.418 4.120 -0.001 0.000 0.291 28 V C -0.087 176.016 176.094 0.015 0.000 1.024 28 V CA -0.722 61.593 62.300 0.025 0.000 0.861 28 V CB 1.337 33.180 31.823 0.032 0.000 0.985 28 V HN 0.572 nan 8.190 nan 0.000 0.436 29 V N 2.054 121.964 119.914 -0.007 0.000 2.667 29 V HA 0.967 5.087 4.120 -0.001 0.000 0.308 29 V C -0.052 176.009 176.094 -0.056 0.000 1.048 29 V CA -0.388 61.905 62.300 -0.012 0.000 0.928 29 V CB 1.812 33.632 31.823 -0.004 0.000 1.004 29 V HN 0.917 nan 8.190 nan 0.000 0.444 30 T N 0.694 115.202 114.554 -0.077 0.000 2.908 30 T HA 0.937 5.286 4.350 -0.001 0.000 0.290 30 T C -0.304 174.216 174.700 -0.300 0.000 1.034 30 T CA -0.232 61.725 62.100 -0.238 0.000 1.010 30 T CB 1.766 70.473 68.868 -0.268 0.000 1.068 30 T HN 1.893 nan 8.240 nan 0.000 0.481 31 A N 0.980 123.492 122.820 -0.513 0.000 2.475 31 A HA 0.785 5.104 4.320 -0.001 0.000 0.301 31 A C -0.722 176.486 177.584 -0.626 0.000 1.059 31 A CA -0.948 50.871 52.037 -0.364 0.000 0.710 31 A CB 0.950 19.863 19.000 -0.144 0.000 1.288 31 A HN 0.794 nan 8.150 nan 0.000 0.408 32 F N 0.669 120.625 119.950 0.010 0.000 2.706 32 F HA 0.212 4.739 4.527 -0.000 0.000 0.313 32 F C 0.750 176.554 175.800 0.007 0.000 1.096 32 F CA 0.108 58.113 58.000 0.008 0.000 1.219 32 F CB 0.436 39.443 39.000 0.011 0.000 1.051 32 F HN 0.732 nan 8.300 nan 0.000 0.568 33 N N -1.742 117.027 118.700 0.115 0.000 3.039 33 N HA 0.368 5.107 4.740 -0.001 0.000 0.257 33 N C 0.764 176.293 175.510 0.031 0.000 1.497 33 N CA -0.316 52.776 53.050 0.070 0.000 0.861 33 N CB 0.333 38.868 38.487 0.080 0.000 1.479 33 N HN -0.152 nan 8.380 nan 0.000 0.547 34 G N -0.606 108.208 108.800 0.023 0.000 2.421 34 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.217 34 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.217 34 G C 1.276 176.188 174.900 0.020 0.000 1.143 34 G CA 0.746 45.852 45.100 0.009 0.000 0.784 34 G HN 0.637 nan 8.290 nan 0.000 0.541 35 R N 0.625 121.144 120.500 0.031 0.000 2.070 35 R HA -0.049 4.290 4.340 -0.001 0.000 0.233 35 R C 2.452 178.778 176.300 0.045 0.000 1.137 35 R CA 1.757 57.879 56.100 0.037 0.000 0.945 35 R CB -0.304 30.018 30.300 0.038 0.000 0.845 35 R HN 0.430 nan 8.270 nan 0.000 0.430 36 E N 0.065 120.296 120.200 0.051 0.000 2.118 36 E HA -0.209 4.140 4.350 -0.001 0.000 0.195 36 E C 1.962 178.585 176.600 0.038 0.000 0.992 36 E CA 1.143 57.576 56.400 0.054 0.000 0.804 36 E CB -0.165 29.584 29.700 0.082 0.000 0.741 36 E HN 0.495 nan 8.360 nan 0.000 0.458 37 A N 1.361 124.194 122.820 0.021 0.000 1.883 37 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 37 A C 2.221 179.851 177.584 0.076 0.000 1.186 37 A CA 1.255 53.300 52.037 0.014 0.000 0.624 37 A CB -0.693 18.291 19.000 -0.026 0.000 0.822 37 A HN 0.142 nan 8.150 nan 0.000 0.444 38 L N -0.916 120.356 121.223 0.082 0.000 2.093 38 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 38 L C 2.583 179.555 176.870 0.170 0.000 1.085 38 L CA 1.513 56.450 54.840 0.163 0.000 0.755 38 L CB -0.632 41.493 42.059 0.109 0.000 0.904 38 L HN 0.464 nan 8.230 nan 0.000 0.435 39 E N -0.372 119.883 120.200 0.092 0.000 2.051 39 E HA -0.232 4.118 4.350 -0.001 0.000 0.192 39 E C 2.331 178.955 176.600 0.040 0.000 0.991 39 E CA 0.984 57.417 56.400 0.054 0.000 0.799 39 E CB 0.003 29.728 29.700 0.041 0.000 0.748 39 E HN 0.423 nan 8.360 nan 0.000 0.449 40 Q N -0.118 119.716 119.800 0.058 0.000 2.123 40 Q HA -0.128 4.212 4.340 -0.001 0.000 0.199 40 Q C 2.054 178.086 176.000 0.054 0.000 0.966 40 Q CA 0.833 56.660 55.803 0.040 0.000 0.845 40 Q CB -0.408 28.350 28.738 0.033 0.000 0.907 40 Q HN 0.294 nan 8.270 nan 0.000 0.439 41 F N 2.203 122.136 119.950 -0.029 0.000 2.095 41 F HA -0.199 4.328 4.527 -0.001 0.000 0.298 41 F C 1.859 177.647 175.800 -0.020 0.000 1.104 41 F CA 1.738 59.720 58.000 -0.029 0.000 1.232 41 F CB -0.147 38.834 39.000 -0.031 0.000 0.987 41 F HN 0.081 nan 8.300 nan 0.000 0.475 42 E N 0.077 120.044 120.200 -0.388 0.000 2.072 42 E HA -0.120 4.230 4.350 -0.001 0.000 0.191 42 E C 2.334 178.765 176.600 -0.282 0.000 0.985 42 E CA 1.068 57.194 56.400 -0.456 0.000 0.801 42 E CB -0.392 29.195 29.700 -0.188 0.000 0.750 42 E HN 0.503 nan 8.360 nan 0.000 0.452 43 A N 0.932 123.660 122.820 -0.154 0.000 1.935 43 A HA -0.086 4.234 4.320 -0.001 0.000 0.214 43 A C 1.843 179.373 177.584 -0.090 0.000 1.178 43 A CA 0.870 52.849 52.037 -0.097 0.000 0.640 43 A CB 0.073 19.045 19.000 -0.048 0.000 0.825 43 A HN 0.020 nan 8.150 nan 0.000 0.447 44 E N -0.593 119.555 120.200 -0.086 0.000 2.415 44 E HA 0.028 4.378 4.350 -0.001 0.000 0.197 44 E C -0.348 176.213 176.600 -0.065 0.000 1.007 44 E CA 0.130 56.497 56.400 -0.055 0.000 0.890 44 E CB -0.005 29.683 29.700 -0.021 0.000 0.891 44 E HN 0.673 nan 8.360 nan 0.000 0.496 45 Q N 1.292 121.018 119.800 -0.124 0.000 2.443 45 Q HA -0.141 4.198 4.340 -0.001 0.000 0.337 45 Q C -2.243 173.752 176.000 -0.009 0.000 1.401 45 Q CA 0.048 55.787 55.803 -0.107 0.000 0.943 45 Q CB -1.361 27.314 28.738 -0.106 0.000 1.177 45 Q HN 0.253 nan 8.270 nan 0.000 0.394 46 P HA -0.055 nan 4.420 nan 0.000 0.269 46 P C 0.053 177.381 177.300 0.046 0.000 1.215 46 P CA 0.023 63.147 63.100 0.041 0.000 0.780 46 P CB 0.671 32.401 31.700 0.050 0.000 0.898 47 D N 0.494 120.904 120.400 0.018 0.000 2.277 47 D HA 0.085 4.725 4.640 -0.001 0.000 0.208 47 D C 0.829 177.121 176.300 -0.013 0.000 0.962 47 D CA 1.109 55.116 54.000 0.012 0.000 0.865 47 D CB 0.571 41.380 40.800 0.016 0.000 0.939 47 D HN 0.348 nan 8.370 nan 0.000 0.510 48 I N -0.099 120.445 120.570 -0.044 0.000 2.918 48 I HA 0.278 4.448 4.170 -0.001 0.000 0.301 48 I C -1.855 174.208 176.117 -0.090 0.000 1.312 48 I CA -0.747 60.506 61.300 -0.079 0.000 1.007 48 I CB 2.544 40.467 38.000 -0.128 0.000 1.281 48 I HN -0.335 nan 8.210 nan 0.000 0.440 49 I N 7.082 127.592 120.570 -0.101 0.000 2.436 49 I HA 0.437 4.606 4.170 -0.001 0.000 0.289 49 I C -0.759 175.271 176.117 -0.145 0.000 1.010 49 I CA -0.576 60.656 61.300 -0.114 0.000 1.098 49 I CB 1.938 39.869 38.000 -0.114 0.000 1.266 49 I HN 0.351 nan 8.210 nan 0.000 0.434 50 I N 6.815 127.289 120.570 -0.160 0.000 2.315 50 I HA 0.286 4.455 4.170 -0.001 0.000 0.291 50 I C -0.817 175.195 176.117 -0.175 0.000 1.006 50 I CA -0.555 60.634 61.300 -0.185 0.000 1.265 50 I CB 1.481 39.359 38.000 -0.204 0.000 1.387 50 I HN 0.319 nan 8.210 nan 0.000 0.475 51 L N 7.908 129.022 121.223 -0.182 0.000 2.342 51 L HA 0.437 4.777 4.340 -0.001 0.000 0.276 51 L C -0.605 176.161 176.870 -0.173 0.000 0.997 51 L CA -0.428 54.314 54.840 -0.163 0.000 0.838 51 L CB 1.166 43.134 42.059 -0.152 0.000 1.224 51 L HN 0.531 nan 8.230 nan 0.000 0.416 52 D N 3.646 123.962 120.400 -0.139 0.000 2.304 52 D HA 0.086 4.726 4.640 -0.001 0.000 0.247 52 D C 0.840 177.083 176.300 -0.094 0.000 1.089 52 D CA -0.317 53.609 54.000 -0.123 0.000 0.910 52 D CB 1.202 41.958 40.800 -0.073 0.000 1.199 52 D HN 0.411 nan 8.370 nan 0.000 0.426 53 L N 1.083 122.253 121.223 -0.089 0.000 2.201 53 L HA 0.039 4.378 4.340 -0.001 0.000 0.212 53 L C 1.379 178.246 176.870 -0.006 0.000 1.105 53 L CA 1.003 55.820 54.840 -0.038 0.000 0.775 53 L CB -0.522 41.538 42.059 0.000 0.000 0.913 53 L HN 0.576 nan 8.230 nan 0.000 0.440 54 M N 0.619 120.218 119.600 -0.001 0.000 2.754 54 M HA 0.305 4.784 4.480 -0.001 0.000 0.327 54 M C -1.083 175.229 176.300 0.020 0.000 1.288 54 M CA 0.190 55.501 55.300 0.018 0.000 1.324 54 M CB 0.143 32.759 32.600 0.027 0.000 1.169 54 M HN -0.024 nan 8.290 nan 0.000 0.494 55 L N 5.449 126.684 121.223 0.019 0.000 2.482 55 L HA 0.591 4.931 4.340 -0.001 0.000 0.269 55 L C -2.392 174.493 176.870 0.026 0.000 0.967 55 L CA -1.082 53.774 54.840 0.028 0.000 0.851 55 L CB 2.064 44.145 42.059 0.037 0.000 1.242 55 L HN 0.316 nan 8.230 nan 0.000 0.404 56 P HA -0.286 nan 4.420 nan 0.000 0.296 56 P C -0.980 176.337 177.300 0.028 0.000 1.898 56 P CA 0.608 63.723 63.100 0.026 0.000 1.654 56 P CB 0.323 32.037 31.700 0.023 0.000 0.368 57 E N 1.299 121.518 120.200 0.031 0.000 1.944 57 E HA 0.277 4.627 4.350 -0.001 0.000 0.272 57 E C 0.913 177.540 176.600 0.044 0.000 1.195 57 E CA 0.131 56.555 56.400 0.041 0.000 0.926 57 E CB -0.666 29.059 29.700 0.042 0.000 1.051 57 E HN 0.469 nan 8.360 nan 0.000 0.404 58 I N 3.118 123.715 120.570 0.044 0.000 3.212 58 I HA -0.260 3.909 4.170 -0.001 0.000 0.319 58 I C 0.732 176.864 176.117 0.024 0.000 0.485 58 I CA 0.281 61.606 61.300 0.041 0.000 0.962 58 I CB -0.612 37.410 38.000 0.038 0.000 3.931 58 I HN 0.460 nan 8.210 nan 0.000 1.077 59 D N 0.999 121.410 120.400 0.018 0.000 2.149 59 D HA 0.011 4.651 4.640 -0.001 0.000 0.201 59 D C 1.894 178.190 176.300 -0.007 0.000 0.972 59 D CA 1.901 55.905 54.000 0.007 0.000 0.835 59 D CB -0.137 40.669 40.800 0.010 0.000 0.966 59 D HN 0.536 nan 8.370 nan 0.000 0.476 60 G N 0.834 109.628 108.800 -0.010 0.000 2.440 60 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.218 60 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.218 60 G C 1.886 176.767 174.900 -0.032 0.000 1.154 60 G CA 0.662 45.742 45.100 -0.032 0.000 0.767 60 G HN 0.343 nan 8.290 nan 0.000 0.552 61 L N 0.006 121.224 121.223 -0.009 0.000 2.046 61 L HA -0.052 4.288 4.340 -0.001 0.000 0.208 61 L C 2.758 179.616 176.870 -0.021 0.000 1.077 61 L CA 1.551 56.386 54.840 -0.008 0.000 0.747 61 L CB -0.372 41.696 42.059 0.015 0.000 0.896 61 L HN 0.264 nan 8.230 nan 0.000 0.432 62 E N 0.181 120.373 120.200 -0.014 0.000 2.077 62 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 62 E C 2.115 178.693 176.600 -0.037 0.000 0.989 62 E CA 1.157 57.546 56.400 -0.018 0.000 0.800 62 E CB -0.065 29.631 29.700 -0.006 0.000 0.746 62 E HN 0.175 nan 8.360 nan 0.000 0.452 63 V N 0.870 120.756 119.914 -0.047 0.000 2.287 63 V HA -0.310 3.810 4.120 -0.001 0.000 0.248 63 V C 2.374 178.397 176.094 -0.118 0.000 1.053 63 V CA 1.974 64.229 62.300 -0.075 0.000 1.027 63 V CB -1.014 30.762 31.823 -0.077 0.000 0.646 63 V HN 0.487 nan 8.190 nan 0.000 0.447 64 A N -0.192 122.563 122.820 -0.109 0.000 1.877 64 A HA -0.295 4.025 4.320 -0.001 0.000 0.216 64 A C 2.307 179.823 177.584 -0.112 0.000 1.186 64 A CA 2.328 54.289 52.037 -0.126 0.000 0.620 64 A CB -0.566 18.378 19.000 -0.093 0.000 0.822 64 A HN 0.547 nan 8.150 nan 0.000 0.443 65 K N -0.761 119.594 120.400 -0.075 0.000 2.044 65 K HA -0.210 4.110 4.320 -0.001 0.000 0.210 65 K C 2.209 178.773 176.600 -0.060 0.000 1.049 65 K CA 2.319 58.572 56.287 -0.057 0.000 0.927 65 K CB -0.392 32.087 32.500 -0.035 0.000 0.713 65 K HN 0.571 nan 8.250 nan 0.000 0.443 66 T N -0.632 113.883 114.554 -0.065 0.000 2.896 66 T HA -0.027 4.323 4.350 -0.001 0.000 0.263 66 T C 1.912 176.564 174.700 -0.081 0.000 1.050 66 T CA 1.022 63.092 62.100 -0.049 0.000 1.140 66 T CB -0.231 68.625 68.868 -0.019 0.000 0.877 66 T HN 0.269 nan 8.240 nan 0.000 0.457 67 I N 0.731 121.183 120.570 -0.196 0.000 2.208 67 I HA -0.149 4.021 4.170 -0.001 0.000 0.245 67 I C 2.975 178.974 176.117 -0.196 0.000 1.097 67 I CA 1.209 62.282 61.300 -0.378 0.000 1.363 67 I CB -0.282 37.320 38.000 -0.663 0.000 1.051 67 I HN 0.148 nan 8.210 nan 0.000 0.413 68 R N 1.018 121.436 120.500 -0.137 0.000 2.237 68 R HA -0.104 4.236 4.340 -0.001 0.000 0.219 68 R C 1.993 178.276 176.300 -0.029 0.000 1.080 68 R CA 0.748 56.804 56.100 -0.074 0.000 0.995 68 R CB -0.381 29.879 30.300 -0.066 0.000 0.875 68 R HN 0.480 nan 8.270 nan 0.000 0.462 69 K N -0.345 120.044 120.400 -0.018 0.000 2.103 69 K HA -0.112 4.207 4.320 -0.001 0.000 0.207 69 K C 1.744 178.362 176.600 0.030 0.000 1.048 69 K CA 2.043 58.334 56.287 0.008 0.000 0.930 69 K CB 0.040 32.549 32.500 0.015 0.000 0.716 69 K HN 0.312 nan 8.250 nan 0.000 0.444 70 T N -3.767 110.823 114.554 0.059 0.000 2.969 70 T HA 0.103 4.453 4.350 -0.001 0.000 0.250 70 T C 0.648 175.414 174.700 0.109 0.000 1.021 70 T CA -0.413 61.743 62.100 0.094 0.000 1.003 70 T CB 0.718 69.674 68.868 0.145 0.000 1.040 70 T HN -0.012 nan 8.240 nan 0.000 0.492 71 S N 0.838 116.602 115.700 0.106 0.000 2.546 71 S HA 0.517 4.987 4.470 -0.001 0.000 0.274 71 S C 0.410 175.032 174.600 0.038 0.000 1.121 71 S CA -0.149 58.124 58.200 0.122 0.000 0.887 71 S CB 1.860 65.242 63.200 0.304 0.000 1.094 71 S HN 0.345 nan 8.310 nan 0.000 0.474 72 S N 2.710 118.432 115.700 0.036 0.000 2.597 72 S HA 0.176 4.645 4.470 -0.001 0.000 0.224 72 S C 0.601 175.203 174.600 0.004 0.000 0.955 72 S CA -0.193 58.012 58.200 0.007 0.000 0.933 72 S CB -0.069 63.137 63.200 0.009 0.000 0.788 72 S HN 0.855 nan 8.310 nan 0.000 0.488 73 V N 3.828 123.756 119.914 0.023 0.000 2.644 73 V HA 0.166 4.286 4.120 -0.001 0.000 0.305 73 V C -2.367 173.708 176.094 -0.033 0.000 1.053 73 V CA -1.546 60.765 62.300 0.018 0.000 1.186 73 V CB 0.168 32.036 31.823 0.076 0.000 0.895 73 V HN 0.273 nan 8.190 nan 0.000 0.490 74 P HA 0.227 nan 4.420 nan 0.000 0.265 74 P C -0.637 176.616 177.300 -0.078 0.000 1.193 74 P CA 0.494 63.563 63.100 -0.052 0.000 0.765 74 P CB 0.245 31.917 31.700 -0.047 0.000 0.823 75 I N 3.538 124.056 120.570 -0.087 0.000 2.436 75 I HA 0.352 4.522 4.170 -0.001 0.000 0.289 75 I C -0.119 175.935 176.117 -0.104 0.000 1.010 75 I CA -0.838 60.397 61.300 -0.108 0.000 1.098 75 I CB 1.802 39.732 38.000 -0.118 0.000 1.266 75 I HN 0.158 nan 8.210 nan 0.000 0.434 76 L N 7.183 128.329 121.223 -0.129 0.000 2.298 76 L HA 0.560 4.900 4.340 -0.001 0.000 0.284 76 L C -0.639 176.115 176.870 -0.192 0.000 1.013 76 L CA -0.355 54.399 54.840 -0.143 0.000 0.824 76 L CB 1.019 42.986 42.059 -0.154 0.000 1.221 76 L HN 0.617 nan 8.230 nan 0.000 0.418 77 M N 5.603 125.067 119.600 -0.228 0.000 2.277 77 M HA 0.398 4.878 4.480 -0.001 0.000 0.350 77 M C -0.960 175.034 176.300 -0.509 0.000 1.180 77 M CA -0.348 54.738 55.300 -0.357 0.000 1.103 77 M CB 1.731 34.083 32.600 -0.413 0.000 1.577 77 M HN 0.512 nan 8.290 nan 0.000 0.459 78 L N 1.567 122.520 121.223 -0.450 0.000 2.385 78 L HA 0.655 4.995 4.340 -0.001 0.000 0.273 78 L C -0.726 175.954 176.870 -0.317 0.000 0.990 78 L CA -0.245 54.367 54.840 -0.380 0.000 0.821 78 L CB 2.140 44.017 42.059 -0.305 0.000 1.279 78 L HN 0.760 nan 8.230 nan 0.000 0.412 79 S N 1.201 116.768 115.700 -0.221 0.000 2.556 79 S HA 0.455 4.924 4.470 -0.001 0.000 0.280 79 S C 0.399 175.032 174.600 0.056 0.000 1.141 79 S CA 0.187 58.339 58.200 -0.080 0.000 0.883 79 S CB 1.741 64.886 63.200 -0.091 0.000 1.103 79 S HN 0.737 nan 8.310 nan 0.000 0.453 80 A N 3.479 126.345 122.820 0.076 0.000 2.019 80 A HA 0.107 4.426 4.320 -0.001 0.000 0.219 80 A C 0.815 178.469 177.584 0.117 0.000 1.164 80 A CA 1.092 53.186 52.037 0.095 0.000 0.644 80 A CB -0.391 18.653 19.000 0.073 0.000 0.805 80 A HN 0.693 nan 8.150 nan 0.000 0.449 81 K N 0.998 121.484 120.400 0.143 0.000 2.379 81 K HA 0.154 4.474 4.320 -0.001 0.000 0.284 81 K C -0.435 176.291 176.600 0.210 0.000 1.044 81 K CA 0.505 56.889 56.287 0.162 0.000 0.974 81 K CB 0.442 33.048 32.500 0.176 0.000 0.962 81 K HN 0.492 nan 8.250 nan 0.000 0.474 82 D N 0.371 120.848 120.400 0.128 0.000 2.556 82 D HA -0.047 4.593 4.640 -0.001 0.000 0.237 82 D C 0.210 176.527 176.300 0.028 0.000 1.296 82 D CA -0.329 53.727 54.000 0.093 0.000 0.807 82 D CB -0.004 40.852 40.800 0.093 0.000 1.084 82 D HN 0.294 nan 8.370 nan 0.000 0.510 83 S N -0.379 115.341 115.700 0.032 0.000 2.624 83 S HA 0.104 4.573 4.470 -0.001 0.000 0.263 83 S C 1.244 175.834 174.600 -0.018 0.000 1.287 83 S CA -0.372 57.844 58.200 0.027 0.000 0.990 83 S CB 2.231 65.472 63.200 0.069 0.000 0.950 83 S HN 0.160 nan 8.310 nan 0.000 0.561 84 E N 0.592 120.793 120.200 0.002 0.000 2.051 84 E HA -0.199 4.151 4.350 -0.001 0.000 0.192 84 E C 1.699 178.278 176.600 -0.035 0.000 0.991 84 E CA 1.238 57.619 56.400 -0.031 0.000 0.799 84 E CB -0.304 29.397 29.700 0.001 0.000 0.748 84 E HN 0.792 nan 8.360 nan 0.000 0.449 85 F N 2.219 122.122 119.950 -0.078 0.000 2.120 85 F HA -0.259 4.267 4.527 -0.001 0.000 0.300 85 F C 1.830 177.574 175.800 -0.093 0.000 1.095 85 F CA 2.177 60.137 58.000 -0.067 0.000 1.249 85 F CB -0.132 38.845 39.000 -0.039 0.000 0.995 85 F HN 0.055 nan 8.300 nan 0.000 0.480 86 D N 0.297 120.702 120.400 0.007 0.000 2.097 86 D HA -0.143 4.496 4.640 -0.001 0.000 0.197 86 D C 2.205 178.262 176.300 -0.405 0.000 0.984 86 D CA 1.372 55.330 54.000 -0.070 0.000 0.826 86 D CB -0.318 40.517 40.800 0.059 0.000 0.973 86 D HN 0.349 nan 8.370 nan 0.000 0.460 87 K N 0.489 120.511 120.400 -0.631 0.000 2.026 87 K HA -0.071 4.249 4.320 -0.001 0.000 0.208 87 K C 2.255 178.570 176.600 -0.474 0.000 1.048 87 K CA 0.620 56.343 56.287 -0.939 0.000 0.929 87 K CB -0.130 31.977 32.500 -0.656 0.000 0.713 87 K HN -0.052 nan 8.250 nan 0.000 0.439 88 V N 1.579 121.284 119.914 -0.348 0.000 2.295 88 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 88 V C 2.176 178.092 176.094 -0.297 0.000 1.049 88 V CA 1.677 63.816 62.300 -0.269 0.000 1.024 88 V CB -0.312 31.372 31.823 -0.232 0.000 0.648 88 V HN 0.310 nan 8.190 nan 0.000 0.447 89 I N 0.455 120.759 120.570 -0.444 0.000 2.315 89 I HA -0.092 4.078 4.170 -0.001 0.000 0.248 89 I C 2.351 178.359 176.117 -0.183 0.000 1.117 89 I CA 1.568 62.628 61.300 -0.399 0.000 1.404 89 I CB -0.521 37.081 38.000 -0.664 0.000 1.071 89 I HN 0.304 nan 8.210 nan 0.000 0.419 90 G N 0.851 109.593 108.800 -0.095 0.000 2.446 90 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.217 90 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.217 90 G C 1.612 176.526 174.900 0.024 0.000 1.168 90 G CA 1.081 46.222 45.100 0.068 0.000 0.771 90 G HN 0.416 nan 8.290 nan 0.000 0.551 91 L N 0.221 121.435 121.223 -0.016 0.000 2.056 91 L HA -0.017 4.323 4.340 -0.001 0.000 0.207 91 L C 2.943 179.784 176.870 -0.049 0.000 1.078 91 L CA 0.998 55.823 54.840 -0.026 0.000 0.749 91 L CB -0.335 41.698 42.059 -0.044 0.000 0.901 91 L HN 0.141 nan 8.230 nan 0.000 0.433 92 E N 0.305 120.459 120.200 -0.077 0.000 2.110 92 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 92 E C 2.204 178.769 176.600 -0.059 0.000 0.988 92 E CA 1.000 57.356 56.400 -0.073 0.000 0.804 92 E CB -0.172 29.470 29.700 -0.096 0.000 0.745 92 E HN 0.472 nan 8.360 nan 0.000 0.458 93 L N -0.394 120.793 121.223 -0.060 0.000 2.622 93 L HA 0.009 4.348 4.340 -0.001 0.000 0.233 93 L C 1.370 178.212 176.870 -0.047 0.000 1.156 93 L CA 1.107 55.918 54.840 -0.048 0.000 0.866 93 L CB -0.237 41.795 42.059 -0.044 0.000 0.980 93 L HN 0.324 nan 8.230 nan 0.000 0.448 94 G N -1.058 107.716 108.800 -0.044 0.000 2.318 94 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.172 94 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.172 94 G C 0.438 175.309 174.900 -0.048 0.000 1.002 94 G CA -0.122 44.949 45.100 -0.048 0.000 0.697 94 G HN 0.396 nan 8.290 nan 0.000 0.483 95 A N 0.582 123.381 122.820 -0.035 0.000 2.498 95 A HA 0.506 4.825 4.320 -0.001 0.000 0.239 95 A C 1.052 178.624 177.584 -0.020 0.000 1.068 95 A CA 0.947 52.966 52.037 -0.029 0.000 0.766 95 A CB 0.251 19.257 19.000 0.010 0.000 1.003 95 A HN 0.217 nan 8.150 nan 0.000 0.497 96 D N -0.240 120.142 120.400 -0.030 0.000 2.305 96 D HA 0.040 4.680 4.640 -0.001 0.000 0.206 96 D C -0.278 176.016 176.300 -0.009 0.000 0.974 96 D CA 0.980 54.966 54.000 -0.023 0.000 0.871 96 D CB 0.447 41.227 40.800 -0.033 0.000 0.947 96 D HN 0.629 nan 8.370 nan 0.000 0.516 97 D N -1.427 118.973 120.400 -0.001 0.000 2.622 97 D HA 0.198 4.838 4.640 -0.001 0.000 0.255 97 D C -1.937 174.403 176.300 0.067 0.000 1.246 97 D CA -0.608 53.407 54.000 0.025 0.000 0.795 97 D CB 1.680 42.474 40.800 -0.009 0.000 1.369 97 D HN -0.213 nan 8.370 nan 0.000 0.425 98 Y N 1.188 121.455 120.300 -0.055 0.000 2.362 98 Y HA 0.529 5.079 4.550 -0.001 0.000 0.326 98 Y C -1.791 174.084 175.900 -0.042 0.000 1.083 98 Y CA -0.474 57.594 58.100 -0.054 0.000 1.073 98 Y CB 1.315 39.747 38.460 -0.047 0.000 1.211 98 Y HN 0.166 nan 8.280 nan 0.000 0.433 99 V N 5.010 124.921 119.914 -0.005 0.000 2.656 99 V HA 0.527 4.647 4.120 -0.001 0.000 0.307 99 V C -0.299 175.820 176.094 0.041 0.000 1.051 99 V CA -0.631 61.690 62.300 0.035 0.000 0.893 99 V CB 2.282 34.059 31.823 -0.077 0.000 0.999 99 V HN 0.839 nan 8.190 nan 0.000 0.426 100 T N 1.709 116.350 114.554 0.145 0.000 2.922 100 T HA 0.562 4.911 4.350 -0.001 0.000 0.285 100 T C -0.451 174.361 174.700 0.186 0.000 1.005 100 T CA -0.856 61.342 62.100 0.162 0.000 1.061 100 T CB 1.222 70.195 68.868 0.175 0.000 1.007 100 T HN 0.533 nan 8.240 nan 0.000 0.502 101 K N 2.633 123.141 120.400 0.180 0.000 2.159 101 K HA 0.454 4.774 4.320 -0.001 0.000 0.266 101 K C -2.312 174.360 176.600 0.118 0.000 0.975 101 K CA -1.878 54.543 56.287 0.223 0.000 0.865 101 K CB 1.221 33.843 32.500 0.203 0.000 1.087 101 K HN 0.569 nan 8.250 nan 0.000 0.446 102 P HA 0.204 nan 4.420 nan 0.000 0.282 102 P C -1.025 176.302 177.300 0.045 0.000 1.249 102 P CA -0.389 62.705 63.100 -0.010 0.000 0.806 102 P CB 0.444 32.091 31.700 -0.087 0.000 0.984 103 F N -1.145 118.815 119.950 0.017 0.000 2.575 103 F HA 0.667 5.194 4.527 -0.000 0.000 0.330 103 F C 0.217 176.029 175.800 0.021 0.000 1.056 103 F CA -1.494 56.516 58.000 0.017 0.000 0.964 103 F CB 0.803 39.808 39.000 0.009 0.000 1.258 103 F HN 0.269 nan 8.300 nan 0.000 0.484 104 S N 0.509 116.342 115.700 0.220 0.000 2.513 104 S HA 0.275 4.744 4.470 -0.001 0.000 0.276 104 S C 0.314 175.087 174.600 0.288 0.000 1.254 104 S CA -0.476 57.807 58.200 0.137 0.000 1.053 104 S CB 0.138 63.400 63.200 0.105 0.000 0.958 104 S HN 0.809 nan 8.310 nan 0.000 0.491 105 N N 3.483 122.303 118.700 0.200 0.000 2.166 105 N HA -0.066 4.674 4.740 -0.001 0.000 0.186 105 N C 2.000 177.619 175.510 0.181 0.000 1.019 105 N CA 0.951 54.160 53.050 0.264 0.000 0.856 105 N CB -0.071 38.528 38.487 0.185 0.000 0.993 105 N HN 0.586 nan 8.380 nan 0.000 0.426 106 R N 0.908 121.483 120.500 0.125 0.000 2.092 106 R HA -0.112 4.227 4.340 -0.001 0.000 0.231 106 R C 2.067 178.418 176.300 0.085 0.000 1.119 106 R CA 0.988 57.142 56.100 0.090 0.000 0.970 106 R CB -0.116 30.224 30.300 0.066 0.000 0.864 106 R HN 0.391 nan 8.270 nan 0.000 0.440 107 E N 0.944 121.203 120.200 0.098 0.000 2.072 107 E HA -0.171 4.179 4.350 -0.001 0.000 0.191 107 E C 2.037 178.674 176.600 0.061 0.000 0.985 107 E CA 0.647 57.094 56.400 0.078 0.000 0.801 107 E CB 0.040 29.793 29.700 0.089 0.000 0.750 107 E HN 0.253 nan 8.360 nan 0.000 0.452 108 L N 0.721 121.992 121.223 0.080 0.000 2.042 108 L HA -0.262 4.078 4.340 -0.001 0.000 0.210 108 L C 2.443 179.312 176.870 -0.002 0.000 1.076 108 L CA 1.688 56.522 54.840 -0.010 0.000 0.749 108 L CB -0.273 41.751 42.059 -0.059 0.000 0.893 108 L HN 0.307 nan 8.230 nan 0.000 0.432 109 Q N -0.683 119.147 119.800 0.051 0.000 2.084 109 Q HA -0.207 4.132 4.340 -0.001 0.000 0.202 109 Q C 2.269 178.304 176.000 0.059 0.000 0.978 109 Q CA 1.834 57.679 55.803 0.069 0.000 0.844 109 Q CB -0.246 28.547 28.738 0.091 0.000 0.898 109 Q HN 0.643 nan 8.270 nan 0.000 0.426 110 A N 1.074 123.922 122.820 0.046 0.000 1.902 110 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 110 A C 1.983 179.580 177.584 0.022 0.000 1.181 110 A CA 1.372 53.431 52.037 0.037 0.000 0.623 110 A CB -0.361 18.660 19.000 0.034 0.000 0.818 110 A HN 0.202 nan 8.150 nan 0.000 0.443 111 R N -0.828 119.676 120.500 0.007 0.000 2.092 111 R HA -0.037 4.303 4.340 -0.001 0.000 0.231 111 R C 2.032 178.314 176.300 -0.029 0.000 1.119 111 R CA 1.263 57.355 56.100 -0.013 0.000 0.970 111 R CB -0.451 29.832 30.300 -0.027 0.000 0.864 111 R HN 0.394 nan 8.270 nan 0.000 0.440 112 V N 1.547 121.436 119.914 -0.043 0.000 2.295 112 V HA -0.282 3.837 4.120 -0.001 0.000 0.246 112 V C 2.397 178.483 176.094 -0.012 0.000 1.049 112 V CA 1.775 64.031 62.300 -0.074 0.000 1.024 112 V CB -0.447 31.287 31.823 -0.148 0.000 0.648 112 V HN 0.313 nan 8.190 nan 0.000 0.447 113 K N 0.198 120.628 120.400 0.050 0.000 2.063 113 K HA -0.205 4.115 4.320 -0.001 0.000 0.208 113 K C 2.168 178.791 176.600 0.038 0.000 1.048 113 K CA 1.687 58.020 56.287 0.077 0.000 0.928 113 K CB -0.331 32.216 32.500 0.078 0.000 0.713 113 K HN 0.433 nan 8.250 nan 0.000 0.442 114 A N 1.197 124.029 122.820 0.019 0.000 1.898 114 A HA -0.104 4.216 4.320 -0.001 0.000 0.216 114 A C 2.123 179.708 177.584 0.002 0.000 1.181 114 A CA 1.129 53.172 52.037 0.010 0.000 0.620 114 A CB -0.547 18.456 19.000 0.006 0.000 0.819 114 A HN 0.324 nan 8.150 nan 0.000 0.442 115 L N -0.726 120.492 121.223 -0.009 0.000 2.046 115 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 115 L C 2.575 179.439 176.870 -0.010 0.000 1.077 115 L CA 1.192 56.021 54.840 -0.018 0.000 0.747 115 L CB -0.447 41.588 42.059 -0.040 0.000 0.896 115 L HN 0.392 nan 8.230 nan 0.000 0.432 116 L N -0.929 120.294 121.223 -0.001 0.000 2.093 116 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 116 L C 2.722 179.604 176.870 0.021 0.000 1.085 116 L CA 0.986 55.835 54.840 0.016 0.000 0.755 116 L CB -0.411 41.677 42.059 0.048 0.000 0.904 116 L HN 0.187 nan 8.230 nan 0.000 0.435 117 R N 0.155 120.668 120.500 0.021 0.000 2.127 117 R HA -0.192 4.148 4.340 -0.001 0.000 0.238 117 R C 1.935 178.241 176.300 0.010 0.000 1.134 117 R CA 1.293 57.403 56.100 0.017 0.000 0.975 117 R CB -0.024 30.285 30.300 0.015 0.000 0.865 117 R HN 0.077 nan 8.270 nan 0.000 0.447 118 R N -0.225 120.278 120.500 0.006 0.000 2.466 118 R HA 0.168 4.507 4.340 -0.001 0.000 0.279 118 R C -0.698 175.602 176.300 0.001 0.000 0.976 118 R CA -0.089 56.013 56.100 0.002 0.000 1.081 118 R CB 0.375 30.675 30.300 -0.001 0.000 1.215 118 R HN 0.069 nan 8.270 nan 0.000 0.546 119 S N 0.000 115.702 115.700 0.003 0.000 2.498 119 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 119 S CA 0.000 58.202 58.200 0.003 0.000 1.107 119 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517