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 2a9r_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKILIVDDEK PISDIIKFNM TKEGYEVVTA FNGREALEQF EAEQPDIIIL DATA SEQUENCE XLMLPEIDGL 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 0.000 176.714 176.600 0.190 0.000 0.988 2 K CA 0.000 56.380 56.287 0.154 0.000 0.838 2 K CB 0.000 32.657 32.500 0.262 0.000 1.064 3 K N 3.097 123.561 120.400 0.108 0.000 2.265 3 K HA 0.501 4.821 4.320 -0.000 0.000 0.267 3 K C -0.590 176.014 176.600 0.006 0.000 0.994 3 K CA -0.500 55.825 56.287 0.063 0.000 0.860 3 K CB 0.689 33.210 32.500 0.036 0.000 1.099 3 K HN 0.485 nan 8.250 nan 0.000 0.448 4 I N 5.120 125.667 120.570 -0.038 0.000 2.377 4 I HA 0.225 4.395 4.170 -0.000 0.000 0.293 4 I C -0.578 175.494 176.117 -0.074 0.000 0.987 4 I CA -1.247 59.984 61.300 -0.114 0.000 1.185 4 I CB 1.453 39.313 38.000 -0.233 0.000 1.341 4 I HN 0.419 nan 8.210 nan 0.000 0.455 5 L N 8.384 129.564 121.223 -0.071 0.000 2.272 5 L HA 0.553 4.893 4.340 -0.000 0.000 0.289 5 L C -0.736 176.067 176.870 -0.111 0.000 1.032 5 L CA 0.027 54.827 54.840 -0.066 0.000 0.810 5 L CB 0.750 42.797 42.059 -0.020 0.000 1.205 5 L HN 0.406 nan 8.230 nan 0.000 0.422 6 I N 6.172 126.659 120.570 -0.138 0.000 2.330 6 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 6 I C -0.665 175.317 176.117 -0.225 0.000 1.001 6 I CA -0.714 60.482 61.300 -0.173 0.000 1.193 6 I CB 1.583 39.486 38.000 -0.162 0.000 1.345 6 I HN 0.279 nan 8.210 nan 0.000 0.461 7 V N 5.451 125.246 119.914 -0.198 0.000 2.294 7 V HA 0.428 4.548 4.120 -0.000 0.000 0.272 7 V C -0.482 175.504 176.094 -0.181 0.000 1.027 7 V CA -0.255 61.925 62.300 -0.200 0.000 0.823 7 V CB 0.970 32.710 31.823 -0.137 0.000 1.030 7 V HN 0.646 nan 8.190 nan 0.000 0.457 8 D N 3.063 123.328 120.400 -0.226 0.000 2.966 8 D HA 0.189 4.829 4.640 -0.000 0.000 0.222 8 D C -0.084 176.193 176.300 -0.039 0.000 1.292 8 D CA -0.320 53.607 54.000 -0.121 0.000 0.907 8 D CB 2.563 43.306 40.800 -0.095 0.000 1.621 8 D HN 0.597 nan 8.370 nan 0.000 0.557 9 D N 1.498 121.937 120.400 0.064 0.000 2.340 9 D HA -0.014 4.626 4.640 -0.000 0.000 0.220 9 D C -0.311 176.110 176.300 0.201 0.000 1.039 9 D CA 0.168 54.274 54.000 0.176 0.000 0.866 9 D CB 0.298 41.166 40.800 0.113 0.000 0.913 9 D HN 0.258 nan 8.370 nan 0.000 0.523 10 E N 0.430 120.729 120.200 0.164 0.000 2.092 10 E HA 0.182 4.532 4.350 -0.000 0.000 0.271 10 E C 0.629 177.350 176.600 0.201 0.000 0.919 10 E CA -0.568 55.919 56.400 0.145 0.000 0.760 10 E CB 2.108 31.864 29.700 0.093 0.000 1.106 10 E HN -0.215 nan 8.360 nan 0.000 0.408 11 K N 4.517 125.043 120.400 0.209 0.000 2.103 11 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 11 K C -1.089 175.606 176.600 0.158 0.000 1.048 11 K CA 1.440 57.869 56.287 0.236 0.000 0.930 11 K CB -0.818 31.721 32.500 0.065 0.000 0.716 11 K HN 0.319 nan 8.250 nan 0.000 0.444 12 P HA -0.144 nan 4.420 nan 0.000 0.215 12 P C 1.131 178.483 177.300 0.086 0.000 1.153 12 P CA 1.125 64.267 63.100 0.070 0.000 0.853 12 P CB 0.016 31.740 31.700 0.040 0.000 0.788 13 I N -1.022 119.609 120.570 0.102 0.000 2.286 13 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 13 I C 2.411 178.613 176.117 0.142 0.000 1.104 13 I CA 1.515 62.893 61.300 0.130 0.000 1.397 13 I CB -1.635 36.446 38.000 0.136 0.000 1.072 13 I HN 0.045 nan 8.210 nan 0.000 0.417 14 S N 1.111 116.883 115.700 0.120 0.000 2.365 14 S HA -0.235 4.235 4.470 -0.000 0.000 0.225 14 S C 1.654 176.325 174.600 0.119 0.000 1.039 14 S CA 2.030 60.279 58.200 0.082 0.000 1.033 14 S CB -0.220 63.029 63.200 0.081 0.000 0.887 14 S HN 0.376 nan 8.310 nan 0.000 0.447 15 D N 0.791 121.280 120.400 0.149 0.000 2.144 15 D HA -0.035 4.605 4.640 -0.000 0.000 0.199 15 D C 1.886 178.287 176.300 0.169 0.000 0.984 15 D CA 1.003 55.091 54.000 0.147 0.000 0.834 15 D CB -0.393 40.476 40.800 0.115 0.000 0.955 15 D HN 0.457 nan 8.370 nan 0.000 0.465 16 I N 0.605 121.269 120.570 0.157 0.000 2.179 16 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 16 I C 2.348 178.629 176.117 0.272 0.000 1.088 16 I CA 0.745 62.166 61.300 0.202 0.000 1.357 16 I CB -0.031 38.063 38.000 0.157 0.000 1.051 16 I HN -0.064 nan 8.210 nan 0.000 0.409 17 I N 0.365 121.068 120.570 0.221 0.000 2.226 17 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 17 I C 2.581 178.762 176.117 0.106 0.000 1.100 17 I CA 1.342 62.726 61.300 0.140 0.000 1.374 17 I CB -0.421 37.597 38.000 0.031 0.000 1.057 17 I HN 0.182 nan 8.210 nan 0.000 0.413 18 K N 1.085 121.553 120.400 0.113 0.000 2.009 18 K HA -0.266 4.054 4.320 -0.000 0.000 0.210 18 K C 2.317 179.000 176.600 0.138 0.000 1.049 18 K CA 1.940 58.288 56.287 0.101 0.000 0.929 18 K CB -0.331 32.233 32.500 0.108 0.000 0.714 18 K HN 0.190 nan 8.250 nan 0.000 0.440 19 F N 1.885 121.870 119.950 0.060 0.000 2.126 19 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 19 F C 1.489 177.329 175.800 0.066 0.000 1.096 19 F CA 2.221 60.256 58.000 0.059 0.000 1.255 19 F CB -0.335 38.699 39.000 0.056 0.000 0.997 19 F HN 0.184 nan 8.300 nan 0.000 0.479 20 N N -0.689 118.038 118.700 0.045 0.000 2.250 20 N HA -0.127 4.613 4.740 -0.000 0.000 0.181 20 N C 1.792 177.277 175.510 -0.043 0.000 1.017 20 N CA 1.274 54.288 53.050 -0.060 0.000 0.866 20 N CB -0.096 38.480 38.487 0.149 0.000 0.985 20 N HN 0.172 nan 8.380 nan 0.000 0.429 21 M N 0.326 119.944 119.600 0.031 0.000 2.175 21 M HA -0.041 4.439 4.480 -0.000 0.000 0.264 21 M C 1.804 178.175 176.300 0.117 0.000 1.063 21 M CA 1.364 56.743 55.300 0.132 0.000 1.119 21 M CB -1.308 31.323 32.600 0.051 0.000 1.377 21 M HN 0.118 nan 8.290 nan 0.000 0.415 22 T N 0.747 115.299 114.554 -0.003 0.000 2.746 22 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 22 T C 1.909 176.537 174.700 -0.120 0.000 1.039 22 T CA 1.150 63.224 62.100 -0.042 0.000 1.142 22 T CB -0.083 68.751 68.868 -0.056 0.000 0.866 22 T HN 0.388 nan 8.240 nan 0.000 0.444 23 K N 0.850 121.104 120.400 -0.243 0.000 2.147 23 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 23 K C 2.078 178.586 176.600 -0.153 0.000 1.049 23 K CA 0.850 56.983 56.287 -0.257 0.000 0.936 23 K CB -0.011 32.235 32.500 -0.422 0.000 0.722 23 K HN 0.306 nan 8.250 nan 0.000 0.446 24 E N -0.406 119.729 120.200 -0.107 0.000 2.511 24 E HA -0.033 4.317 4.350 -0.000 0.000 0.196 24 E C 0.963 177.405 176.600 -0.263 0.000 1.066 24 E CA 0.599 56.921 56.400 -0.130 0.000 0.871 24 E CB 0.513 30.198 29.700 -0.025 0.000 0.863 24 E HN 0.534 nan 8.360 nan 0.000 0.520 25 G N 0.915 109.595 108.800 -0.199 0.000 2.141 25 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.231 25 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.231 25 G C -0.133 174.629 174.900 -0.230 0.000 0.984 25 G CA -0.088 44.887 45.100 -0.209 0.000 0.660 25 G HN 0.236 nan 8.290 nan 0.000 0.525 26 Y N 0.584 120.857 120.300 -0.045 0.000 2.304 26 Y HA 0.493 5.043 4.550 -0.000 0.000 0.327 26 Y C 0.985 176.866 175.900 -0.030 0.000 1.209 26 Y CA -0.275 57.804 58.100 -0.035 0.000 1.299 26 Y CB 0.792 39.229 38.460 -0.038 0.000 1.249 26 Y HN 0.235 nan 8.280 nan 0.000 0.519 27 E N 1.829 122.114 120.200 0.142 0.000 2.289 27 E HA 0.354 4.704 4.350 -0.000 0.000 0.278 27 E C -1.486 175.158 176.600 0.073 0.000 1.032 27 E CA -0.402 56.046 56.400 0.081 0.000 0.854 27 E CB 0.741 30.473 29.700 0.053 0.000 1.046 27 E HN 0.392 nan 8.360 nan 0.000 0.409 28 V N 5.665 125.608 119.914 0.049 0.000 2.459 28 V HA 0.316 4.436 4.120 -0.000 0.000 0.295 28 V C -0.055 176.048 176.094 0.015 0.000 1.029 28 V CA -0.742 61.571 62.300 0.022 0.000 0.874 28 V CB 1.301 33.139 31.823 0.025 0.000 0.985 28 V HN 0.564 nan 8.190 nan 0.000 0.438 29 V N 1.872 121.784 119.914 -0.003 0.000 2.715 29 V HA 0.977 5.097 4.120 -0.000 0.000 0.310 29 V C -0.037 176.031 176.094 -0.043 0.000 1.054 29 V CA -0.372 61.926 62.300 -0.004 0.000 0.928 29 V CB 1.842 33.667 31.823 0.004 0.000 1.007 29 V HN 0.931 nan 8.190 nan 0.000 0.437 30 T N 0.312 114.835 114.554 -0.052 0.000 2.924 30 T HA 0.953 5.303 4.350 -0.000 0.000 0.291 30 T C -0.309 174.266 174.700 -0.209 0.000 1.045 30 T CA -0.277 61.709 62.100 -0.189 0.000 1.015 30 T CB 1.800 70.533 68.868 -0.225 0.000 1.103 30 T HN 2.075 nan 8.240 nan 0.000 0.496 31 A N 0.662 123.217 122.820 -0.442 0.000 2.547 31 A HA 0.744 5.064 4.320 -0.000 0.000 0.297 31 A C -0.867 176.406 177.584 -0.519 0.000 1.056 31 A CA -0.907 50.968 52.037 -0.271 0.000 0.688 31 A CB 0.901 19.839 19.000 -0.104 0.000 1.282 31 A HN 0.771 nan 8.150 nan 0.000 0.400 32 F N 0.785 120.741 119.950 0.009 0.000 2.706 32 F HA 0.223 4.750 4.527 0.000 0.000 0.313 32 F C 0.768 176.571 175.800 0.005 0.000 1.096 32 F CA 0.267 58.272 58.000 0.007 0.000 1.219 32 F CB 0.562 39.568 39.000 0.010 0.000 1.051 32 F HN 0.758 nan 8.300 nan 0.000 0.568 33 N N -1.980 116.787 118.700 0.112 0.000 3.106 33 N HA 0.333 5.073 4.740 -0.000 0.000 0.253 33 N C 0.724 176.252 175.510 0.031 0.000 1.506 33 N CA -0.306 52.785 53.050 0.067 0.000 0.876 33 N CB 0.307 38.841 38.487 0.079 0.000 1.452 33 N HN -0.151 nan 8.380 nan 0.000 0.542 34 G N -0.477 108.336 108.800 0.022 0.000 2.408 34 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 34 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 34 G C 1.265 176.176 174.900 0.019 0.000 1.150 34 G CA 0.922 46.027 45.100 0.008 0.000 0.776 34 G HN 0.663 nan 8.290 nan 0.000 0.542 35 R N 0.533 121.052 120.500 0.031 0.000 2.062 35 R HA -0.020 4.320 4.340 -0.000 0.000 0.231 35 R C 2.447 178.774 176.300 0.046 0.000 1.136 35 R CA 1.649 57.771 56.100 0.037 0.000 0.948 35 R CB -0.326 29.997 30.300 0.037 0.000 0.845 35 R HN 0.419 nan 8.270 nan 0.000 0.430 36 E N 0.092 120.324 120.200 0.052 0.000 2.085 36 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 36 E C 1.965 178.593 176.600 0.046 0.000 0.994 36 E CA 1.299 57.734 56.400 0.059 0.000 0.801 36 E CB -0.177 29.574 29.700 0.086 0.000 0.743 36 E HN 0.508 nan 8.360 nan 0.000 0.453 37 A N 1.183 124.019 122.820 0.027 0.000 1.883 37 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 37 A C 2.206 179.839 177.584 0.082 0.000 1.186 37 A CA 1.234 53.283 52.037 0.020 0.000 0.624 37 A CB -0.690 18.295 19.000 -0.024 0.000 0.822 37 A HN 0.146 nan 8.150 nan 0.000 0.444 38 L N -0.797 120.476 121.223 0.082 0.000 2.093 38 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 38 L C 2.597 179.569 176.870 0.170 0.000 1.085 38 L CA 1.521 56.455 54.840 0.156 0.000 0.755 38 L CB -0.517 41.604 42.059 0.102 0.000 0.904 38 L HN 0.486 nan 8.230 nan 0.000 0.435 39 E N -0.641 119.617 120.200 0.095 0.000 2.072 39 E HA -0.195 4.155 4.350 -0.000 0.000 0.190 39 E C 2.283 178.912 176.600 0.047 0.000 0.982 39 E CA 0.711 57.146 56.400 0.058 0.000 0.803 39 E CB 0.015 29.742 29.700 0.044 0.000 0.755 39 E HN 0.426 nan 8.360 nan 0.000 0.453 40 Q N 0.157 119.997 119.800 0.066 0.000 2.079 40 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 40 Q C 2.078 178.119 176.000 0.068 0.000 0.974 40 Q CA 0.885 56.719 55.803 0.051 0.000 0.840 40 Q CB -0.474 28.291 28.738 0.045 0.000 0.898 40 Q HN 0.276 nan 8.270 nan 0.000 0.430 41 F N 2.192 122.128 119.950 -0.024 0.000 2.063 41 F HA -0.250 4.277 4.527 -0.000 0.000 0.298 41 F C 1.885 177.674 175.800 -0.017 0.000 1.109 41 F CA 1.977 59.962 58.000 -0.025 0.000 1.212 41 F CB -0.170 38.813 39.000 -0.028 0.000 0.973 41 F HN 0.095 nan 8.300 nan 0.000 0.480 42 E N -0.005 119.946 120.200 -0.414 0.000 2.072 42 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 42 E C 2.343 178.779 176.600 -0.273 0.000 0.982 42 E CA 1.052 57.175 56.400 -0.461 0.000 0.803 42 E CB -0.418 29.163 29.700 -0.199 0.000 0.755 42 E HN 0.496 nan 8.360 nan 0.000 0.453 43 A N 0.959 123.690 122.820 -0.149 0.000 1.930 43 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 43 A C 1.855 179.388 177.584 -0.085 0.000 1.176 43 A CA 1.035 53.018 52.037 -0.091 0.000 0.632 43 A CB 0.000 18.974 19.000 -0.044 0.000 0.819 43 A HN 0.027 nan 8.150 nan 0.000 0.445 44 E N -0.559 119.593 120.200 -0.081 0.000 2.415 44 E HA 0.029 4.379 4.350 -0.000 0.000 0.197 44 E C -0.346 176.217 176.600 -0.061 0.000 1.007 44 E CA 0.064 56.434 56.400 -0.049 0.000 0.890 44 E CB -0.010 29.681 29.700 -0.015 0.000 0.891 44 E HN 0.669 nan 8.360 nan 0.000 0.496 45 Q N 1.488 121.214 119.800 -0.125 0.000 2.437 45 Q HA -0.151 4.189 4.340 -0.000 0.000 0.354 45 Q C -2.198 173.797 176.000 -0.009 0.000 1.402 45 Q CA 0.044 55.779 55.803 -0.113 0.000 1.020 45 Q CB -1.285 27.391 28.738 -0.104 0.000 1.220 45 Q HN 0.247 nan 8.270 nan 0.000 0.368 46 P HA -0.055 nan 4.420 nan 0.000 0.270 46 P C 0.153 177.484 177.300 0.052 0.000 1.223 46 P CA -0.045 63.083 63.100 0.047 0.000 0.785 46 P CB 0.650 32.384 31.700 0.056 0.000 0.923 47 D N 0.448 120.865 120.400 0.029 0.000 2.224 47 D HA 0.025 4.665 4.640 -0.000 0.000 0.205 47 D C 0.897 177.199 176.300 0.003 0.000 0.965 47 D CA 1.320 55.334 54.000 0.025 0.000 0.852 47 D CB 0.437 41.256 40.800 0.032 0.000 0.947 47 D HN 0.349 nan 8.370 nan 0.000 0.494 48 I N -0.257 120.296 120.570 -0.028 0.000 2.918 48 I HA 0.285 4.455 4.170 -0.000 0.000 0.301 48 I C -1.830 174.240 176.117 -0.079 0.000 1.312 48 I CA -0.793 60.468 61.300 -0.065 0.000 1.007 48 I CB 2.581 40.512 38.000 -0.115 0.000 1.281 48 I HN -0.321 nan 8.210 nan 0.000 0.440 49 I N 7.210 127.723 120.570 -0.094 0.000 2.436 49 I HA 0.436 4.606 4.170 -0.000 0.000 0.289 49 I C -0.814 175.216 176.117 -0.146 0.000 1.010 49 I CA -0.599 60.634 61.300 -0.112 0.000 1.098 49 I CB 1.882 39.813 38.000 -0.115 0.000 1.266 49 I HN 0.361 nan 8.210 nan 0.000 0.434 50 I N 6.746 127.218 120.570 -0.164 0.000 2.304 50 I HA 0.326 4.496 4.170 -0.000 0.000 0.291 50 I C -0.404 175.608 176.117 -0.175 0.000 1.018 50 I CA -0.333 60.855 61.300 -0.187 0.000 1.260 50 I CB 1.478 39.350 38.000 -0.214 0.000 1.390 50 I HN 0.396 nan 8.210 nan 0.000 0.475 54 M N 2.201 121.795 119.600 -0.010 0.000 2.043 54 M HA 0.559 5.039 4.480 -0.000 0.000 0.322 54 M C -1.347 174.959 176.300 0.010 0.000 0.962 54 M CA -0.065 55.242 55.300 0.011 0.000 0.927 54 M CB 1.296 33.911 32.600 0.025 0.000 1.466 54 M HN -0.006 nan 8.290 nan 0.000 0.412 55 L N 3.737 124.967 121.223 0.012 0.000 2.422 55 L HA 0.487 4.827 4.340 -0.000 0.000 0.264 55 L C -1.728 175.158 176.870 0.027 0.000 0.984 55 L CA -1.572 53.279 54.840 0.019 0.000 0.819 55 L CB 2.326 44.387 42.059 0.004 0.000 1.330 55 L HN 0.318 nan 8.230 nan 0.000 0.410 56 P HA -0.132 nan 4.420 nan 0.000 0.213 56 P C 0.890 178.208 177.300 0.030 0.000 1.170 56 P CA 1.191 64.313 63.100 0.036 0.000 0.902 56 P CB 0.421 32.149 31.700 0.046 0.000 0.789 57 E N -0.444 119.774 120.200 0.029 0.000 2.035 57 E HA 0.074 4.424 4.350 -0.000 0.000 0.191 57 E C 1.300 177.911 176.600 0.019 0.000 0.966 57 E CA 0.552 56.967 56.400 0.025 0.000 0.823 57 E CB -0.340 29.378 29.700 0.029 0.000 0.791 57 E HN 0.320 nan 8.360 nan 0.000 0.459 58 I N 1.061 121.640 120.570 0.015 0.000 2.441 58 I HA 0.318 4.488 4.170 -0.000 0.000 0.295 58 I C -0.534 175.585 176.117 0.003 0.000 0.994 58 I CA -1.204 60.101 61.300 0.008 0.000 1.144 58 I CB 1.617 39.621 38.000 0.007 0.000 1.314 58 I HN -0.164 nan 8.210 nan 0.000 0.445 59 D N 3.946 124.348 120.400 0.004 0.000 2.371 59 D HA 0.216 4.856 4.640 -0.000 0.000 0.242 59 D C 1.482 177.773 176.300 -0.015 0.000 1.218 59 D CA -0.215 53.786 54.000 0.001 0.000 0.945 59 D CB 0.761 41.567 40.800 0.011 0.000 1.137 59 D HN 0.723 nan 8.370 nan 0.000 0.464 60 G N -0.418 108.367 108.800 -0.024 0.000 2.469 60 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.220 60 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.220 60 G C 1.423 176.294 174.900 -0.048 0.000 1.136 60 G CA 0.768 45.839 45.100 -0.048 0.000 0.759 60 G HN 0.483 nan 8.290 nan 0.000 0.562 61 L N -0.140 121.067 121.223 -0.027 0.000 2.017 61 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 61 L C 2.800 179.651 176.870 -0.032 0.000 1.073 61 L CA 1.576 56.400 54.840 -0.025 0.000 0.745 61 L CB -0.435 41.621 42.059 -0.006 0.000 0.894 61 L HN 0.243 nan 8.230 nan 0.000 0.432 62 E N 0.341 120.528 120.200 -0.022 0.000 2.077 62 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 62 E C 2.088 178.664 176.600 -0.040 0.000 0.989 62 E CA 1.321 57.707 56.400 -0.023 0.000 0.800 62 E CB -0.215 29.479 29.700 -0.009 0.000 0.746 62 E HN 0.183 nan 8.360 nan 0.000 0.452 63 V N 0.731 120.615 119.914 -0.051 0.000 2.332 63 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 63 V C 2.353 178.374 176.094 -0.123 0.000 1.055 63 V CA 1.998 64.251 62.300 -0.078 0.000 1.038 63 V CB -0.956 30.817 31.823 -0.082 0.000 0.651 63 V HN 0.460 nan 8.190 nan 0.000 0.450 64 A N -0.641 122.110 122.820 -0.115 0.000 1.929 64 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 64 A C 2.320 179.835 177.584 -0.115 0.000 1.176 64 A CA 1.792 53.747 52.037 -0.137 0.000 0.628 64 A CB -0.453 18.481 19.000 -0.110 0.000 0.816 64 A HN 0.501 nan 8.150 nan 0.000 0.444 65 K N -0.344 120.010 120.400 -0.078 0.000 2.020 65 K HA -0.224 4.096 4.320 -0.000 0.000 0.212 65 K C 2.255 178.820 176.600 -0.058 0.000 1.050 65 K CA 2.314 58.566 56.287 -0.057 0.000 0.929 65 K CB -0.353 32.124 32.500 -0.037 0.000 0.714 65 K HN 0.620 nan 8.250 nan 0.000 0.443 66 T N -0.707 113.809 114.554 -0.062 0.000 2.857 66 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 66 T C 2.008 176.669 174.700 -0.065 0.000 1.048 66 T CA 1.054 63.129 62.100 -0.042 0.000 1.139 66 T CB -0.300 68.558 68.868 -0.018 0.000 0.874 66 T HN 0.243 nan 8.240 nan 0.000 0.455 67 I N 0.831 121.297 120.570 -0.174 0.000 2.118 67 I HA -0.207 3.963 4.170 -0.000 0.000 0.241 67 I C 3.124 179.146 176.117 -0.159 0.000 1.070 67 I CA 1.413 62.512 61.300 -0.335 0.000 1.327 67 I CB -0.314 37.321 38.000 -0.608 0.000 1.034 67 I HN 0.160 nan 8.210 nan 0.000 0.405 68 R N 1.034 121.462 120.500 -0.119 0.000 2.200 68 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 68 R C 2.036 178.325 176.300 -0.018 0.000 1.127 68 R CA 0.971 57.035 56.100 -0.059 0.000 0.989 68 R CB -0.539 29.727 30.300 -0.058 0.000 0.869 68 R HN 0.469 nan 8.270 nan 0.000 0.459 69 K N -0.432 119.962 120.400 -0.009 0.000 2.089 69 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 69 K C 1.785 178.407 176.600 0.036 0.000 1.048 69 K CA 2.287 58.582 56.287 0.014 0.000 0.926 69 K CB -0.078 32.434 32.500 0.020 0.000 0.714 69 K HN 0.375 nan 8.250 nan 0.000 0.448 70 T N -4.180 110.416 114.554 0.069 0.000 2.959 70 T HA 0.136 4.486 4.350 -0.000 0.000 0.254 70 T C 0.541 175.306 174.700 0.109 0.000 1.003 70 T CA -0.455 61.702 62.100 0.094 0.000 0.950 70 T CB 0.791 69.739 68.868 0.132 0.000 1.090 70 T HN -0.030 nan 8.240 nan 0.000 0.503 71 S N 0.770 116.537 115.700 0.112 0.000 2.541 71 S HA 0.529 4.999 4.470 -0.000 0.000 0.280 71 S C 0.372 175.003 174.600 0.051 0.000 1.112 71 S CA -0.301 57.978 58.200 0.131 0.000 0.925 71 S CB 1.821 65.212 63.200 0.319 0.000 1.067 71 S HN 0.365 nan 8.310 nan 0.000 0.479 72 S N 2.490 118.218 115.700 0.046 0.000 2.614 72 S HA 0.185 4.655 4.470 -0.000 0.000 0.230 72 S C 0.509 175.117 174.600 0.012 0.000 0.952 72 S CA -0.310 57.900 58.200 0.016 0.000 0.949 72 S CB 0.047 63.255 63.200 0.013 0.000 0.786 72 S HN 0.697 nan 8.310 nan 0.000 0.478 73 V N 4.476 124.410 119.914 0.034 0.000 2.557 73 V HA 0.177 4.297 4.120 -0.000 0.000 0.301 73 V C -2.218 173.862 176.094 -0.023 0.000 1.026 73 V CA -1.793 60.525 62.300 0.031 0.000 1.137 73 V CB 0.284 32.164 31.823 0.096 0.000 0.917 73 V HN 0.292 nan 8.190 nan 0.000 0.484 74 P HA 0.175 nan 4.420 nan 0.000 0.264 74 P C -0.665 176.591 177.300 -0.074 0.000 1.193 74 P CA 0.473 63.545 63.100 -0.046 0.000 0.763 74 P CB 0.321 31.998 31.700 -0.039 0.000 0.810 75 I N 3.692 124.210 120.570 -0.086 0.000 2.436 75 I HA 0.336 4.506 4.170 -0.000 0.000 0.289 75 I C 0.171 176.225 176.117 -0.105 0.000 1.010 75 I CA -0.840 60.395 61.300 -0.110 0.000 1.098 75 I CB 1.923 39.850 38.000 -0.121 0.000 1.266 75 I HN 0.169 nan 8.210 nan 0.000 0.434 76 L N 7.318 128.463 121.223 -0.129 0.000 2.295 76 L HA 0.531 4.871 4.340 -0.000 0.000 0.281 76 L C -0.441 176.316 176.870 -0.188 0.000 1.018 76 L CA -0.429 54.327 54.840 -0.141 0.000 0.841 76 L CB 1.122 43.090 42.059 -0.152 0.000 1.218 76 L HN 0.671 nan 8.230 nan 0.000 0.424 77 M N 4.986 124.459 119.600 -0.213 0.000 2.211 77 M HA 0.348 4.828 4.480 -0.000 0.000 0.356 77 M C -1.325 174.686 176.300 -0.482 0.000 1.216 77 M CA -0.005 55.090 55.300 -0.343 0.000 1.134 77 M CB 0.851 33.227 32.600 -0.373 0.000 1.564 77 M HN 0.562 nan 8.290 nan 0.000 0.463 78 L N 3.385 124.353 121.223 -0.426 0.000 2.356 78 L HA 0.647 4.987 4.340 -0.000 0.000 0.277 78 L C -0.996 175.697 176.870 -0.296 0.000 0.996 78 L CA -0.283 54.356 54.840 -0.336 0.000 0.822 78 L CB 2.067 43.987 42.059 -0.231 0.000 1.256 78 L HN 0.792 nan 8.230 nan 0.000 0.413 79 S N 1.602 117.174 115.700 -0.213 0.000 2.543 79 S HA 0.501 4.971 4.470 -0.000 0.000 0.274 79 S C 0.470 175.115 174.600 0.075 0.000 1.149 79 S CA 0.223 58.383 58.200 -0.066 0.000 0.866 79 S CB 1.820 64.965 63.200 -0.092 0.000 1.111 79 S HN 0.729 nan 8.310 nan 0.000 0.457 80 A N 3.332 126.201 122.820 0.082 0.000 2.019 80 A HA 0.096 4.416 4.320 -0.000 0.000 0.219 80 A C 0.756 178.410 177.584 0.116 0.000 1.164 80 A CA 1.061 53.154 52.037 0.093 0.000 0.644 80 A CB -0.486 18.555 19.000 0.067 0.000 0.805 80 A HN 0.724 nan 8.150 nan 0.000 0.449 81 K N 1.223 121.710 120.400 0.145 0.000 2.379 81 K HA 0.173 4.493 4.320 -0.000 0.000 0.284 81 K C -0.761 175.961 176.600 0.202 0.000 1.044 81 K CA 0.458 56.842 56.287 0.161 0.000 0.974 81 K CB 0.427 33.035 32.500 0.180 0.000 0.962 81 K HN 0.477 nan 8.250 nan 0.000 0.474 82 D N 0.201 120.671 120.400 0.117 0.000 2.599 82 D HA -0.034 4.606 4.640 -0.000 0.000 0.249 82 D C 0.058 176.365 176.300 0.011 0.000 1.313 82 D CA -0.401 53.644 54.000 0.075 0.000 0.815 82 D CB 0.033 40.881 40.800 0.080 0.000 1.077 82 D HN 0.295 nan 8.370 nan 0.000 0.492 83 S N -0.629 115.080 115.700 0.016 0.000 2.652 83 S HA 0.202 4.672 4.470 -0.000 0.000 0.270 83 S C 1.270 175.845 174.600 -0.041 0.000 1.243 83 S CA -0.531 57.676 58.200 0.012 0.000 0.999 83 S CB 2.508 65.746 63.200 0.063 0.000 0.973 83 S HN 0.156 nan 8.310 nan 0.000 0.544 84 E N 0.613 120.804 120.200 -0.016 0.000 2.070 84 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 84 E C 1.609 178.182 176.600 -0.045 0.000 1.004 84 E CA 1.489 57.863 56.400 -0.043 0.000 0.805 84 E CB -0.344 29.357 29.700 0.002 0.000 0.744 84 E HN 0.768 nan 8.360 nan 0.000 0.451 85 F N 2.053 121.954 119.950 -0.081 0.000 2.171 85 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 85 F C 1.730 177.484 175.800 -0.078 0.000 1.090 85 F CA 1.957 59.919 58.000 -0.063 0.000 1.293 85 F CB -0.074 38.905 39.000 -0.035 0.000 1.013 85 F HN 0.040 nan 8.300 nan 0.000 0.486 86 D N 0.523 120.876 120.400 -0.077 0.000 2.097 86 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 86 D C 2.111 178.173 176.300 -0.397 0.000 0.984 86 D CA 1.362 55.276 54.000 -0.144 0.000 0.826 86 D CB -0.306 40.509 40.800 0.025 0.000 0.973 86 D HN 0.374 nan 8.370 nan 0.000 0.460 87 K N 0.603 120.606 120.400 -0.661 0.000 2.025 87 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 87 K C 2.296 178.648 176.600 -0.413 0.000 1.049 87 K CA 0.538 56.269 56.287 -0.926 0.000 0.933 87 K CB -0.095 31.984 32.500 -0.702 0.000 0.714 87 K HN -0.055 nan 8.250 nan 0.000 0.438 88 V N 1.623 121.345 119.914 -0.321 0.000 2.358 88 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 88 V C 2.156 178.104 176.094 -0.243 0.000 1.047 88 V CA 1.500 63.662 62.300 -0.231 0.000 1.035 88 V CB -0.257 31.450 31.823 -0.193 0.000 0.658 88 V HN 0.300 nan 8.190 nan 0.000 0.452 89 I N 0.221 120.566 120.570 -0.375 0.000 2.315 89 I HA -0.108 4.062 4.170 -0.000 0.000 0.248 89 I C 2.373 178.400 176.117 -0.151 0.000 1.117 89 I CA 1.460 62.556 61.300 -0.338 0.000 1.404 89 I CB -0.492 37.132 38.000 -0.626 0.000 1.071 89 I HN 0.352 nan 8.210 nan 0.000 0.419 90 G N 0.897 109.663 108.800 -0.057 0.000 2.459 90 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 90 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 90 G C 1.605 176.523 174.900 0.030 0.000 1.183 90 G CA 0.977 46.122 45.100 0.075 0.000 0.776 90 G HN 0.384 nan 8.290 nan 0.000 0.552 91 L N 0.297 121.525 121.223 0.008 0.000 2.046 91 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 91 L C 2.912 179.760 176.870 -0.037 0.000 1.077 91 L CA 1.196 56.028 54.840 -0.012 0.000 0.747 91 L CB -0.289 41.752 42.059 -0.030 0.000 0.896 91 L HN 0.160 nan 8.230 nan 0.000 0.432 92 E N -0.196 119.967 120.200 -0.060 0.000 2.208 92 E HA -0.071 4.279 4.350 -0.000 0.000 0.193 92 E C 2.045 178.615 176.600 -0.051 0.000 0.988 92 E CA 0.671 57.036 56.400 -0.059 0.000 0.828 92 E CB 0.026 29.680 29.700 -0.077 0.000 0.763 92 E HN 0.385 nan 8.360 nan 0.000 0.478 93 L N -0.129 121.062 121.223 -0.053 0.000 2.599 93 L HA 0.076 4.416 4.340 -0.000 0.000 0.230 93 L C 1.237 178.080 176.870 -0.046 0.000 1.141 93 L CA 1.132 55.945 54.840 -0.046 0.000 0.877 93 L CB -0.371 41.660 42.059 -0.045 0.000 1.009 93 L HN 0.288 nan 8.230 nan 0.000 0.447 94 G N -0.960 107.814 108.800 -0.043 0.000 2.296 94 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.188 94 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.188 94 G C 0.611 175.483 174.900 -0.047 0.000 1.000 94 G CA -0.092 44.980 45.100 -0.046 0.000 0.672 94 G HN 0.480 nan 8.290 nan 0.000 0.483 95 A N 0.756 123.553 122.820 -0.039 0.000 2.565 95 A HA 0.411 4.731 4.320 -0.000 0.000 0.237 95 A C 1.144 178.715 177.584 -0.022 0.000 1.053 95 A CA 1.211 53.228 52.037 -0.033 0.000 0.755 95 A CB 0.145 19.145 19.000 -0.000 0.000 0.980 95 A HN 0.308 nan 8.150 nan 0.000 0.506 96 D N 0.033 120.413 120.400 -0.032 0.000 2.289 96 D HA 0.018 4.658 4.640 -0.000 0.000 0.207 96 D C -0.175 176.118 176.300 -0.010 0.000 0.966 96 D CA 1.107 55.092 54.000 -0.024 0.000 0.868 96 D CB 0.386 41.166 40.800 -0.034 0.000 0.943 96 D HN 0.658 nan 8.370 nan 0.000 0.514 97 D N -1.528 118.870 120.400 -0.003 0.000 2.648 97 D HA 0.146 4.786 4.640 -0.000 0.000 0.244 97 D C -1.985 174.349 176.300 0.057 0.000 1.244 97 D CA -0.588 53.426 54.000 0.023 0.000 0.772 97 D CB 1.328 42.121 40.800 -0.011 0.000 1.379 97 D HN -0.214 nan 8.370 nan 0.000 0.428 98 Y N 1.594 121.863 120.300 -0.052 0.000 2.315 98 Y HA 0.503 5.053 4.550 -0.000 0.000 0.324 98 Y C -1.629 174.250 175.900 -0.035 0.000 1.062 98 Y CA -0.467 57.604 58.100 -0.048 0.000 1.159 98 Y CB 1.140 39.573 38.460 -0.044 0.000 1.145 98 Y HN 0.158 nan 8.280 nan 0.000 0.442 99 V N 4.665 124.597 119.914 0.030 0.000 2.581 99 V HA 0.593 4.713 4.120 -0.000 0.000 0.303 99 V C -0.053 176.090 176.094 0.081 0.000 1.041 99 V CA -0.622 61.721 62.300 0.072 0.000 0.907 99 V CB 2.080 33.881 31.823 -0.037 0.000 0.994 99 V HN 0.805 nan 8.190 nan 0.000 0.442 100 T N 1.220 115.880 114.554 0.178 0.000 2.929 100 T HA 0.586 4.936 4.350 -0.000 0.000 0.284 100 T C -0.525 174.294 174.700 0.199 0.000 1.014 100 T CA -0.934 61.278 62.100 0.187 0.000 1.051 100 T CB 1.316 70.302 68.868 0.197 0.000 1.028 100 T HN 0.570 nan 8.240 nan 0.000 0.485 101 K N 2.559 123.067 120.400 0.179 0.000 2.156 101 K HA 0.486 4.806 4.320 -0.000 0.000 0.271 101 K C -2.281 174.366 176.600 0.079 0.000 0.995 101 K CA -1.830 54.563 56.287 0.176 0.000 0.890 101 K CB 1.025 33.625 32.500 0.167 0.000 1.073 101 K HN 0.563 nan 8.250 nan 0.000 0.454 102 P HA 0.223 nan 4.420 nan 0.000 0.279 102 P C -1.013 176.276 177.300 -0.019 0.000 1.252 102 P CA -0.443 62.605 63.100 -0.088 0.000 0.811 102 P CB 0.482 32.091 31.700 -0.151 0.000 1.035 103 F N -1.591 118.369 119.950 0.016 0.000 2.594 103 F HA 0.675 5.202 4.527 0.000 0.000 0.335 103 F C 0.173 175.984 175.800 0.020 0.000 1.058 103 F CA -1.548 56.462 58.000 0.017 0.000 0.981 103 F CB 0.602 39.608 39.000 0.009 0.000 1.289 103 F HN 0.237 nan 8.300 nan 0.000 0.490 104 S N 0.366 116.238 115.700 0.286 0.000 2.475 104 S HA 0.274 4.744 4.470 -0.000 0.000 0.281 104 S C 0.483 175.309 174.600 0.376 0.000 1.198 104 S CA -0.486 57.837 58.200 0.204 0.000 1.063 104 S CB -0.168 63.111 63.200 0.132 0.000 0.972 104 S HN 0.795 nan 8.310 nan 0.000 0.486 105 N N 3.967 122.857 118.700 0.317 0.000 2.036 105 N HA -0.164 4.576 4.740 -0.000 0.000 0.195 105 N C 1.991 177.611 175.510 0.184 0.000 1.037 105 N CA 1.332 54.572 53.050 0.316 0.000 0.855 105 N CB -0.136 38.489 38.487 0.229 0.000 1.033 105 N HN 0.580 nan 8.380 nan 0.000 0.423 106 R N 0.937 121.517 120.500 0.132 0.000 2.096 106 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 106 R C 2.130 178.475 176.300 0.075 0.000 1.127 106 R CA 1.068 57.221 56.100 0.089 0.000 0.968 106 R CB -0.104 30.239 30.300 0.071 0.000 0.861 106 R HN 0.405 nan 8.270 nan 0.000 0.440 107 E N 0.777 121.029 120.200 0.087 0.000 2.072 107 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 107 E C 2.066 178.685 176.600 0.031 0.000 0.985 107 E CA 0.711 57.149 56.400 0.064 0.000 0.801 107 E CB -0.015 29.732 29.700 0.079 0.000 0.750 107 E HN 0.273 nan 8.360 nan 0.000 0.452 108 L N 0.784 122.021 121.223 0.023 0.000 1.990 108 L HA -0.300 4.040 4.340 -0.000 0.000 0.213 108 L C 2.594 179.429 176.870 -0.059 0.000 1.072 108 L CA 1.752 56.537 54.840 -0.091 0.000 0.755 108 L CB -0.255 41.667 42.059 -0.229 0.000 0.889 108 L HN 0.296 nan 8.230 nan 0.000 0.432 109 Q N -0.799 119.002 119.800 0.000 0.000 2.096 109 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 109 Q C 2.243 178.264 176.000 0.036 0.000 0.982 109 Q CA 1.701 57.523 55.803 0.033 0.000 0.850 109 Q CB -0.280 28.500 28.738 0.071 0.000 0.901 109 Q HN 0.666 nan 8.270 nan 0.000 0.422 110 A N 1.136 123.974 122.820 0.029 0.000 1.933 110 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 110 A C 1.998 179.589 177.584 0.012 0.000 1.175 110 A CA 1.300 53.352 52.037 0.026 0.000 0.628 110 A CB -0.326 18.690 19.000 0.026 0.000 0.814 110 A HN 0.197 nan 8.150 nan 0.000 0.444 111 R N -0.877 119.619 120.500 -0.007 0.000 2.073 111 R HA -0.023 4.317 4.340 -0.000 0.000 0.229 111 R C 2.081 178.358 176.300 -0.039 0.000 1.120 111 R CA 1.209 57.296 56.100 -0.023 0.000 0.967 111 R CB -0.512 29.766 30.300 -0.037 0.000 0.862 111 R HN 0.372 nan 8.270 nan 0.000 0.436 112 V N 1.838 121.714 119.914 -0.062 0.000 2.252 112 V HA -0.341 3.779 4.120 -0.000 0.000 0.249 112 V C 2.443 178.525 176.094 -0.020 0.000 1.056 112 V CA 2.031 64.277 62.300 -0.090 0.000 1.022 112 V CB -0.500 31.214 31.823 -0.182 0.000 0.641 112 V HN 0.349 nan 8.190 nan 0.000 0.445 113 K N 0.039 120.465 120.400 0.044 0.000 2.103 113 K HA -0.215 4.105 4.320 -0.000 0.000 0.207 113 K C 2.137 178.757 176.600 0.034 0.000 1.048 113 K CA 1.682 58.014 56.287 0.075 0.000 0.930 113 K CB -0.325 32.223 32.500 0.079 0.000 0.716 113 K HN 0.444 nan 8.250 nan 0.000 0.444 114 A N 1.406 124.236 122.820 0.016 0.000 1.902 114 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 114 A C 2.129 179.713 177.584 0.000 0.000 1.181 114 A CA 1.171 53.213 52.037 0.007 0.000 0.623 114 A CB -0.563 18.439 19.000 0.003 0.000 0.818 114 A HN 0.326 nan 8.150 nan 0.000 0.443 115 L N -0.769 120.447 121.223 -0.011 0.000 2.046 115 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 115 L C 2.536 179.402 176.870 -0.006 0.000 1.077 115 L CA 1.216 56.046 54.840 -0.017 0.000 0.747 115 L CB -0.520 41.515 42.059 -0.039 0.000 0.896 115 L HN 0.400 nan 8.230 nan 0.000 0.432 116 L N -1.050 120.177 121.223 0.006 0.000 2.109 116 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 116 L C 2.716 179.600 176.870 0.023 0.000 1.086 116 L CA 0.765 55.619 54.840 0.023 0.000 0.760 116 L CB -0.441 41.653 42.059 0.058 0.000 0.910 116 L HN 0.163 nan 8.230 nan 0.000 0.437 117 R N 0.451 120.964 120.500 0.021 0.000 2.103 117 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 117 R C 1.474 177.779 176.300 0.009 0.000 1.142 117 R CA 1.305 57.414 56.100 0.015 0.000 0.960 117 R CB -0.009 30.299 30.300 0.013 0.000 0.858 117 R HN 0.107 nan 8.270 nan 0.000 0.439 118 R N 0.496 120.999 120.500 0.006 0.000 3.436 118 R HA 0.152 4.492 4.340 -0.000 0.000 0.247 118 R C -1.427 174.874 176.300 0.002 0.000 1.434 118 R CA 0.008 56.110 56.100 0.003 0.000 1.543 118 R CB 0.431 30.731 30.300 -0.000 0.000 1.289 118 R HN 0.121 nan 8.270 nan 0.000 0.664 119 S N 0.000 115.703 115.700 0.005 0.000 2.498 119 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 119 S CA 0.000 58.203 58.200 0.005 0.000 1.107 119 S CB 0.000 63.202 63.200 0.003 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517