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 2z4i_1_B DATA FIRST_RESID 22 DATA SEQUENCE PQSWRGVLPC ADCEGIETSL FLEKDGTWVX NERYLGAREE PSSFASYGTW DATA SEQUENCE ARTADKLVLT DSKGEKSYYR AKGDALEXLD REGNPIESQF NYTLEAAQSS DATA SEQUENCE LPXTPXTLRG XYFYXADAAT FTDcATGKRF XVANNAELER SYLAARGHSE DATA SEQUENCE KPVLLSVEGH FTLEGNPDTG APTKVLAPDT AGKFYPNQDc SSL 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 22 P HA 0.000 nan 4.420 nan 0.000 0.216 22 P C 0.000 177.185 177.300 -0.191 0.000 1.155 22 P CA 0.000 62.952 63.100 -0.247 0.000 0.800 22 P CB 0.000 31.351 31.700 -0.582 0.000 0.726 23 Q N -0.180 119.502 119.800 -0.198 0.000 2.391 23 Q HA 0.309 4.648 4.340 -0.002 0.000 0.211 23 Q C 0.998 176.917 176.000 -0.135 0.000 0.908 23 Q CA 1.386 57.147 55.803 -0.069 0.000 0.920 23 Q CB 0.319 29.071 28.738 0.022 0.000 1.056 23 Q HN 0.547 nan 8.270 nan 0.000 0.523 24 S N -0.732 114.715 115.700 -0.421 0.000 2.451 24 S HA 0.681 5.151 4.470 -0.002 0.000 0.301 24 S C -1.653 172.472 174.600 -0.792 0.000 1.116 24 S CA -0.651 57.249 58.200 -0.499 0.000 1.093 24 S CB 0.330 63.335 63.200 -0.324 0.000 1.017 24 S HN 0.501 nan 8.310 nan 0.000 0.482 25 W N 2.266 123.279 121.300 -0.479 0.000 3.062 25 W HA 0.702 5.362 4.660 -0.000 0.000 0.336 25 W C -0.143 176.163 176.519 -0.356 0.000 1.224 25 W CA -0.902 56.227 57.345 -0.361 0.000 1.159 25 W CB 1.335 30.585 29.460 -0.351 0.000 1.454 25 W HN 0.617 nan 8.180 nan 0.000 0.569 26 R N 0.793 121.305 120.500 0.020 0.000 2.643 26 R HA 0.753 5.092 4.340 -0.002 0.000 0.269 26 R C -0.553 175.743 176.300 -0.008 0.000 1.037 26 R CA -0.380 55.694 56.100 -0.042 0.000 0.894 26 R CB 1.875 32.133 30.300 -0.069 0.000 1.238 26 R HN 0.886 nan 8.270 nan 0.000 0.459 27 G N 0.848 109.634 108.800 -0.023 0.000 2.320 27 G HA2 0.302 4.261 3.960 -0.002 0.000 0.296 27 G HA3 0.302 4.261 3.960 -0.002 0.000 0.296 27 G C -1.962 172.929 174.900 -0.016 0.000 1.306 27 G CA -0.556 44.537 45.100 -0.011 0.000 0.836 27 G HN 0.385 nan 8.290 nan 0.000 0.517 28 V N 1.062 120.970 119.914 -0.010 0.000 2.370 28 V HA 0.583 4.702 4.120 -0.002 0.000 0.283 28 V C 0.318 176.415 176.094 0.004 0.000 1.023 28 V CA -0.508 61.788 62.300 -0.008 0.000 0.857 28 V CB 0.918 32.734 31.823 -0.011 0.000 0.985 28 V HN 0.609 nan 8.190 nan 0.000 0.443 29 L N 6.495 127.723 121.223 0.010 0.000 2.358 29 L HA 0.569 4.908 4.340 -0.002 0.000 0.268 29 L C -2.065 174.825 176.870 0.033 0.000 1.032 29 L CA -2.036 52.817 54.840 0.022 0.000 0.805 29 L CB 1.768 43.846 42.059 0.032 0.000 1.253 29 L HN 0.394 nan 8.230 nan 0.000 0.452 30 P HA -0.037 nan 4.420 nan 0.000 0.268 30 P C -1.015 176.338 177.300 0.088 0.000 1.205 30 P CA -0.177 62.954 63.100 0.051 0.000 0.771 30 P CB 0.921 32.642 31.700 0.034 0.000 0.858 31 C N 3.077 122.439 119.300 0.102 0.000 2.397 31 C HA 0.571 5.030 4.460 -0.002 0.000 0.325 31 C C 1.736 176.789 174.990 0.106 0.000 1.201 31 C CA 0.046 59.154 59.018 0.150 0.000 1.377 31 C CB 0.145 27.998 27.740 0.189 0.000 2.038 31 C HN 0.757 nan 8.230 nan 0.000 0.457 32 A N 3.408 126.284 122.820 0.094 0.000 1.877 32 A HA -0.102 4.217 4.320 -0.002 0.000 0.216 32 A C 1.424 179.037 177.584 0.047 0.000 1.186 32 A CA 2.279 54.351 52.037 0.059 0.000 0.620 32 A CB -0.256 18.772 19.000 0.046 0.000 0.822 32 A HN 0.948 nan 8.150 nan 0.000 0.443 33 D N -1.535 118.890 120.400 0.041 0.000 2.525 33 D HA 0.271 4.910 4.640 -0.002 0.000 0.229 33 D C 0.156 176.475 176.300 0.031 0.000 1.202 33 D CA 0.161 54.173 54.000 0.020 0.000 0.828 33 D CB -0.977 39.814 40.800 -0.014 0.000 1.008 33 D HN 0.599 nan 8.370 nan 0.000 0.493 34 C N -2.486 116.853 119.300 0.065 0.000 3.284 34 C HA 0.454 4.913 4.460 -0.002 0.000 0.348 34 C C 1.256 176.298 174.990 0.087 0.000 1.448 34 C CA -0.740 58.326 59.018 0.079 0.000 1.223 34 C CB 1.074 28.879 27.740 0.108 0.000 1.588 34 C HN 0.080 nan 8.230 nan 0.000 0.451 35 E N 0.913 121.163 120.200 0.083 0.000 2.267 35 E HA 0.333 4.682 4.350 -0.002 0.000 0.197 35 E C 1.099 177.739 176.600 0.067 0.000 0.998 35 E CA 1.663 58.103 56.400 0.068 0.000 0.830 35 E CB -0.088 29.646 29.700 0.057 0.000 0.751 35 E HN 1.371 nan 8.360 nan 0.000 0.491 36 G N -0.032 108.827 108.800 0.098 0.000 2.369 36 G HA2 0.115 4.074 3.960 -0.002 0.000 0.295 36 G HA3 0.115 4.074 3.960 -0.002 0.000 0.295 36 G C -1.572 173.391 174.900 0.106 0.000 1.298 36 G CA -1.038 44.116 45.100 0.090 0.000 0.940 36 G HN 0.033 nan 8.290 nan 0.000 0.536 37 I N 0.770 121.373 120.570 0.056 0.000 2.411 37 I HA 0.349 4.519 4.170 -0.002 0.000 0.284 37 I C -0.098 175.997 176.117 -0.036 0.000 1.012 37 I CA -0.692 60.602 61.300 -0.011 0.000 1.119 37 I CB 1.781 39.748 38.000 -0.055 0.000 1.261 37 I HN 0.600 nan 8.210 nan 0.000 0.448 38 E N 5.734 125.909 120.200 -0.041 0.000 2.299 38 E HA 0.243 4.592 4.350 -0.002 0.000 0.272 38 E C -0.412 176.142 176.600 -0.077 0.000 1.043 38 E CA -0.091 56.284 56.400 -0.042 0.000 0.895 38 E CB 0.722 30.406 29.700 -0.025 0.000 1.011 38 E HN 0.640 nan 8.360 nan 0.000 0.432 39 T N 1.499 116.014 114.554 -0.066 0.000 2.900 39 T HA 0.694 5.043 4.350 -0.002 0.000 0.295 39 T C -0.728 173.930 174.700 -0.070 0.000 1.044 39 T CA -0.748 61.304 62.100 -0.081 0.000 0.995 39 T CB 1.346 70.164 68.868 -0.082 0.000 1.072 39 T HN 0.394 nan 8.240 nan 0.000 0.473 40 S N 3.096 118.759 115.700 -0.062 0.000 2.561 40 S HA 0.715 5.184 4.470 -0.002 0.000 0.303 40 S C -0.797 173.687 174.600 -0.193 0.000 1.110 40 S CA -0.929 57.183 58.200 -0.146 0.000 1.034 40 S CB 1.216 64.370 63.200 -0.078 0.000 1.010 40 S HN 0.907 nan 8.310 nan 0.000 0.482 41 L N 3.030 124.036 121.223 -0.360 0.000 2.334 41 L HA 0.724 5.063 4.340 -0.002 0.000 0.273 41 L C -1.762 174.811 176.870 -0.496 0.000 1.013 41 L CA -1.150 53.543 54.840 -0.244 0.000 0.816 41 L CB 1.436 43.326 42.059 -0.282 0.000 1.278 41 L HN 0.821 nan 8.230 nan 0.000 0.431 42 F N 4.217 124.242 119.950 0.124 0.000 2.539 42 F HA 0.410 4.939 4.527 0.003 0.000 0.328 42 F C -0.509 175.360 175.800 0.116 0.000 1.148 42 F CA -0.546 57.526 58.000 0.121 0.000 0.940 42 F CB 1.415 40.477 39.000 0.104 0.000 1.194 42 F HN 0.097 nan 8.300 nan 0.000 0.438 43 L N 4.673 125.984 121.223 0.147 0.000 2.264 43 L HA 0.430 4.769 4.340 -0.002 0.000 0.287 43 L C -0.194 176.759 176.870 0.138 0.000 1.039 43 L CA -0.703 54.081 54.840 -0.092 0.000 0.829 43 L CB 0.640 42.359 42.059 -0.567 0.000 1.211 43 L HN 0.498 nan 8.230 nan 0.000 0.427 44 E N 1.922 122.351 120.200 0.381 0.000 2.319 44 E HA 0.187 4.536 4.350 -0.002 0.000 0.268 44 E C 0.868 177.779 176.600 0.518 0.000 1.050 44 E CA -0.176 56.444 56.400 0.368 0.000 0.878 44 E CB 0.974 30.853 29.700 0.299 0.000 1.066 44 E HN 0.480 nan 8.360 nan 0.000 0.406 45 K N 1.683 122.287 120.400 0.341 0.000 2.211 45 K HA -0.128 4.191 4.320 -0.002 0.000 0.203 45 K C 0.993 177.721 176.600 0.214 0.000 1.050 45 K CA 1.821 58.299 56.287 0.317 0.000 0.945 45 K CB -0.812 31.801 32.500 0.189 0.000 0.732 45 K HN 0.602 nan 8.250 nan 0.000 0.451 46 D N -1.271 119.232 120.400 0.172 0.000 2.368 46 D HA 0.127 4.766 4.640 -0.002 0.000 0.250 46 D C 1.114 177.422 176.300 0.014 0.000 1.142 46 D CA 0.759 54.806 54.000 0.078 0.000 0.925 46 D CB -0.778 40.065 40.800 0.071 0.000 0.896 46 D HN 0.643 nan 8.370 nan 0.000 0.525 47 G N -0.470 108.317 108.800 -0.022 0.000 2.184 47 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.264 47 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.264 47 G C 0.490 175.205 174.900 -0.307 0.000 0.975 47 G CA 0.817 45.636 45.100 -0.469 0.000 0.642 47 G HN 0.882 nan 8.290 nan 0.000 0.536 48 T N -1.781 112.924 114.554 0.251 0.000 2.937 48 T HA 0.764 5.113 4.350 -0.002 0.000 0.283 48 T C -0.068 175.073 174.700 0.735 0.000 1.012 48 T CA -0.138 62.186 62.100 0.374 0.000 0.997 48 T CB 2.290 71.250 68.868 0.152 0.000 1.136 48 T HN 1.333 nan 8.240 nan 0.000 0.551 49 W N -0.288 121.264 121.300 0.419 0.000 3.167 49 W HA 0.693 5.358 4.660 0.008 0.000 0.324 49 W C -2.171 174.502 176.519 0.257 0.000 1.230 49 W CA -1.226 56.297 57.345 0.297 0.000 1.184 49 W CB 0.416 29.996 29.460 0.201 0.000 1.414 49 W HN 0.610 nan 8.180 nan 0.000 0.551 53 E N 1.731 121.613 120.200 -0.530 0.000 2.248 53 E HA 0.390 4.739 4.350 -0.002 0.000 0.267 53 E C -0.866 175.402 176.600 -0.554 0.000 0.877 53 E CA -0.672 55.335 56.400 -0.654 0.000 0.759 53 E CB 2.770 31.814 29.700 -1.094 0.000 1.182 53 E HN 0.380 nan 8.360 nan 0.000 0.418 54 R N 3.170 123.498 120.500 -0.286 0.000 2.451 54 R HA 0.252 4.591 4.340 -0.002 0.000 0.307 54 R C -1.382 174.888 176.300 -0.050 0.000 0.965 54 R CA -0.569 55.465 56.100 -0.110 0.000 0.865 54 R CB 0.649 30.932 30.300 -0.028 0.000 1.174 54 R HN 0.465 nan 8.270 nan 0.000 0.455 55 Y N 4.299 124.687 120.300 0.147 0.000 2.544 55 Y HA 0.083 4.632 4.550 -0.002 0.000 0.330 55 Y C 0.295 176.245 175.900 0.082 0.000 1.136 55 Y CA 0.152 58.331 58.100 0.132 0.000 1.417 55 Y CB 0.665 39.212 38.460 0.145 0.000 1.229 55 Y HN 0.362 nan 8.280 nan 0.000 0.532 56 L N 3.511 124.863 121.223 0.215 0.000 2.261 56 L HA 0.366 4.705 4.340 -0.002 0.000 0.289 56 L C 0.849 177.792 176.870 0.122 0.000 1.059 56 L CA -0.673 54.246 54.840 0.131 0.000 0.816 56 L CB 0.539 42.648 42.059 0.083 0.000 1.191 56 L HN 0.974 nan 8.230 nan 0.000 0.431 57 G N 3.199 112.060 108.800 0.102 0.000 2.354 57 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.278 57 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.278 57 G C -0.055 174.887 174.900 0.070 0.000 0.953 57 G CA 0.290 45.435 45.100 0.075 0.000 1.346 57 G HN 0.984 nan 8.290 nan 0.000 0.467 58 A N 1.271 124.130 122.820 0.065 0.000 2.564 58 A HA 0.885 5.204 4.320 -0.002 0.000 0.288 58 A C 0.875 178.447 177.584 -0.020 0.000 1.164 58 A CA -0.350 51.694 52.037 0.011 0.000 0.712 58 A CB 0.878 19.864 19.000 -0.022 0.000 1.303 58 A HN 0.442 nan 8.150 nan 0.000 0.418 59 R N -0.139 120.323 120.500 -0.063 0.000 2.297 59 R HA 0.064 4.403 4.340 -0.002 0.000 0.197 59 R C -0.672 175.573 176.300 -0.091 0.000 0.943 59 R CA 0.126 56.193 56.100 -0.055 0.000 1.038 59 R CB 0.036 30.307 30.300 -0.048 0.000 0.957 59 R HN 0.666 nan 8.270 nan 0.000 0.484 60 E N 1.854 121.939 120.200 -0.192 0.000 2.603 60 E HA -0.089 4.260 4.350 -0.002 0.000 0.242 60 E C 1.252 177.812 176.600 -0.067 0.000 1.083 60 E CA 0.690 56.940 56.400 -0.250 0.000 0.950 60 E CB 0.241 29.535 29.700 -0.677 0.000 0.952 60 E HN 0.318 nan 8.360 nan 0.000 0.498 61 E N 5.970 126.150 120.200 -0.034 0.000 2.026 61 E HA -0.164 4.185 4.350 -0.002 0.000 0.206 61 E C -0.878 175.760 176.600 0.063 0.000 1.028 61 E CA 1.401 57.811 56.400 0.017 0.000 0.845 61 E CB -2.012 27.695 29.700 0.012 0.000 0.772 61 E HN 0.488 nan 8.360 nan 0.000 0.462 62 P HA 0.258 nan 4.420 nan 0.000 0.244 62 P C 0.092 177.543 177.300 0.253 0.000 1.769 62 P CA 0.335 63.520 63.100 0.142 0.000 1.102 62 P CB 0.649 32.425 31.700 0.127 0.000 1.937 63 S N 0.293 116.137 115.700 0.241 0.000 2.399 63 S HA -0.144 4.325 4.470 -0.002 0.000 0.235 63 S C 1.157 176.001 174.600 0.406 0.000 1.063 63 S CA 1.332 59.738 58.200 0.344 0.000 1.070 63 S CB -0.300 63.029 63.200 0.215 0.000 0.904 63 S HN 0.461 nan 8.310 nan 0.000 0.456 64 S N 0.743 116.613 115.700 0.283 0.000 2.549 64 S HA 0.756 5.225 4.470 -0.002 0.000 0.297 64 S C -0.578 174.210 174.600 0.314 0.000 1.115 64 S CA -0.831 57.490 58.200 0.203 0.000 1.059 64 S CB 1.024 64.275 63.200 0.084 0.000 1.046 64 S HN 0.404 nan 8.310 nan 0.000 0.506 65 F N -0.099 119.882 119.950 0.051 0.000 2.693 65 F HA 0.902 5.427 4.527 -0.003 0.000 0.309 65 F C -0.785 175.053 175.800 0.063 0.000 1.129 65 F CA -1.226 56.813 58.000 0.066 0.000 0.948 65 F CB 0.697 39.750 39.000 0.090 0.000 1.315 65 F HN 0.659 nan 8.300 nan 0.000 0.447 66 A N 1.135 124.029 122.820 0.123 0.000 2.527 66 A HA 0.982 5.301 4.320 -0.002 0.000 0.293 66 A C -1.030 176.679 177.584 0.209 0.000 1.117 66 A CA -0.251 51.815 52.037 0.049 0.000 0.723 66 A CB 1.599 20.620 19.000 0.035 0.000 1.313 66 A HN 1.786 nan 8.150 nan 0.000 0.411 67 S N -0.906 114.924 115.700 0.216 0.000 2.588 67 S HA 0.831 5.300 4.470 -0.002 0.000 0.269 67 S C -1.094 173.588 174.600 0.136 0.000 1.157 67 S CA -0.508 57.840 58.200 0.246 0.000 0.824 67 S CB 1.163 64.532 63.200 0.282 0.000 1.126 67 S HN 2.019 nan 8.310 nan 0.000 0.464 68 Y N -1.470 118.574 120.300 -0.427 0.000 2.655 68 Y HA 0.996 5.545 4.550 -0.002 0.000 0.336 68 Y C 0.010 175.138 175.900 -1.286 0.000 1.154 68 Y CA -0.382 57.144 58.100 -0.957 0.000 1.055 68 Y CB 0.948 39.125 38.460 -0.472 0.000 1.295 68 Y HN 1.335 nan 8.280 nan 0.000 0.465 69 G N -0.000 107.708 108.800 -1.819 0.000 2.474 69 G HA2 0.506 4.465 3.960 -0.002 0.000 0.234 69 G HA3 0.506 4.465 3.960 -0.002 0.000 0.234 69 G C -1.438 173.113 174.900 -0.582 0.000 1.204 69 G CA -0.325 44.130 45.100 -1.075 0.000 0.939 69 G HN 1.233 nan 8.290 nan 0.000 0.491 70 T N -1.221 113.399 114.554 0.108 0.000 2.887 70 T HA 0.720 5.069 4.350 -0.002 0.000 0.288 70 T C -0.822 174.231 174.700 0.589 0.000 1.021 70 T CA -0.592 61.673 62.100 0.274 0.000 1.000 70 T CB 2.071 70.965 68.868 0.043 0.000 1.034 70 T HN 1.293 nan 8.240 nan 0.000 0.467 71 W N 0.663 122.171 121.300 0.347 0.000 2.785 71 W HA 0.784 5.444 4.660 0.000 0.000 0.333 71 W C -1.573 174.994 176.519 0.080 0.000 1.062 71 W CA -1.886 55.553 57.345 0.156 0.000 1.233 71 W CB 1.350 30.848 29.460 0.063 0.000 1.413 71 W HN 0.969 nan 8.180 nan 0.000 0.489 72 A N 2.606 125.557 122.820 0.219 0.000 2.319 72 A HA 0.752 5.071 4.320 -0.002 0.000 0.310 72 A C -0.119 177.595 177.584 0.217 0.000 1.152 72 A CA -0.809 51.292 52.037 0.106 0.000 0.783 72 A CB 0.769 19.794 19.000 0.041 0.000 1.184 72 A HN 0.980 nan 8.150 nan 0.000 0.474 73 R N 2.513 123.168 120.500 0.258 0.000 2.593 73 R HA 0.517 4.856 4.340 -0.002 0.000 0.282 73 R C 0.598 176.975 176.300 0.129 0.000 1.300 73 R CA 0.414 56.647 56.100 0.222 0.000 1.221 73 R CB -1.349 29.123 30.300 0.285 0.000 1.157 73 R HN 0.876 nan 8.270 nan 0.000 0.555 74 T N 0.991 115.607 114.554 0.104 0.000 5.474 74 T HA 0.207 4.556 4.350 -0.002 0.000 0.228 74 T C 1.993 176.733 174.700 0.067 0.000 0.839 74 T CA 1.075 63.220 62.100 0.076 0.000 1.834 74 T CB -0.172 68.741 68.868 0.075 0.000 1.181 74 T HN 0.830 nan 8.240 nan 0.000 0.263 75 A N 0.970 123.824 122.820 0.056 0.000 3.559 75 A HA 0.340 4.659 4.320 -0.002 0.000 0.145 75 A C 2.219 179.831 177.584 0.048 0.000 1.506 75 A CA 1.247 53.311 52.037 0.045 0.000 1.065 75 A CB -1.273 17.747 19.000 0.034 0.000 1.485 75 A HN 0.733 nan 8.150 nan 0.000 0.698 76 D N -1.061 119.361 120.400 0.037 0.000 2.178 76 D HA 0.243 4.882 4.640 -0.002 0.000 0.202 76 D C 1.276 177.597 176.300 0.035 0.000 0.974 76 D CA 2.151 56.170 54.000 0.033 0.000 0.841 76 D CB -1.061 39.753 40.800 0.023 0.000 0.953 76 D HN 0.979 nan 8.370 nan 0.000 0.478 77 K N -0.665 119.762 120.400 0.045 0.000 2.455 77 K HA 0.570 4.889 4.320 -0.002 0.000 0.269 77 K C -0.012 176.633 176.600 0.075 0.000 0.972 77 K CA 0.339 56.665 56.287 0.065 0.000 0.938 77 K CB 0.054 32.603 32.500 0.080 0.000 0.931 77 K HN 0.804 nan 8.250 nan 0.000 0.507 78 L N 0.928 122.205 121.223 0.091 0.000 2.505 78 L HA 0.549 4.888 4.340 -0.002 0.000 0.266 78 L C -1.477 175.447 176.870 0.091 0.000 0.954 78 L CA -1.060 53.825 54.840 0.075 0.000 0.852 78 L CB 2.392 44.424 42.059 -0.046 0.000 1.282 78 L HN 0.463 nan 8.230 nan 0.000 0.403 79 V N 5.224 125.185 119.914 0.077 0.000 2.448 79 V HA 0.457 4.576 4.120 -0.002 0.000 0.295 79 V C -0.424 175.647 176.094 -0.038 0.000 1.025 79 V CA -0.608 61.676 62.300 -0.028 0.000 0.859 79 V CB 1.738 33.556 31.823 -0.009 0.000 0.988 79 V HN 0.456 nan 8.190 nan 0.000 0.431 80 L N 4.168 125.288 121.223 -0.171 0.000 2.295 80 L HA 0.674 5.013 4.340 -0.002 0.000 0.285 80 L C 0.354 177.241 176.870 0.028 0.000 1.035 80 L CA 0.431 55.152 54.840 -0.197 0.000 0.806 80 L CB 1.950 43.618 42.059 -0.651 0.000 1.214 80 L HN 0.725 nan 8.230 nan 0.000 0.426 81 T N 1.947 116.717 114.554 0.361 0.000 2.864 81 T HA 0.386 4.735 4.350 -0.002 0.000 0.299 81 T C -0.514 174.432 174.700 0.411 0.000 1.011 81 T CA -0.842 61.423 62.100 0.276 0.000 0.975 81 T CB 0.864 69.821 68.868 0.149 0.000 0.962 81 T HN 0.609 nan 8.240 nan 0.000 0.448 82 D N 1.458 122.067 120.400 0.348 0.000 2.414 82 D HA 0.163 4.802 4.640 -0.002 0.000 0.259 82 D C 1.436 177.624 176.300 -0.187 0.000 1.269 82 D CA -0.657 53.403 54.000 0.100 0.000 1.028 82 D CB 0.292 41.209 40.800 0.196 0.000 1.093 82 D HN 0.299 nan 8.370 nan 0.000 0.545 83 S N -2.065 113.367 115.700 -0.446 0.000 2.465 83 S HA -0.120 4.349 4.470 -0.002 0.000 0.241 83 S C 1.622 176.116 174.600 -0.178 0.000 1.000 83 S CA 1.312 59.236 58.200 -0.459 0.000 0.964 83 S CB -0.980 61.837 63.200 -0.638 0.000 0.763 83 S HN 0.777 nan 8.310 nan 0.000 0.512 84 K N 0.510 120.855 120.400 -0.090 0.000 2.455 84 K HA 0.639 4.958 4.320 -0.002 0.000 0.206 84 K C 1.221 177.817 176.600 -0.008 0.000 1.027 84 K CA 0.295 56.563 56.287 -0.031 0.000 1.113 84 K CB -0.846 31.653 32.500 -0.002 0.000 0.850 84 K HN 0.953 nan 8.250 nan 0.000 0.503 85 G N -1.285 107.509 108.800 -0.010 0.000 2.179 85 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.260 85 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.260 85 G C 0.428 175.347 174.900 0.032 0.000 0.977 85 G CA 1.073 46.180 45.100 0.012 0.000 0.641 85 G HN 1.359 nan 8.290 nan 0.000 0.533 86 E N 0.605 120.832 120.200 0.045 0.000 2.390 86 E HA 0.662 5.011 4.350 -0.002 0.000 0.261 86 E C 0.305 176.923 176.600 0.030 0.000 1.076 86 E CA 0.387 56.817 56.400 0.049 0.000 0.905 86 E CB 0.508 30.247 29.700 0.065 0.000 0.984 86 E HN 0.620 nan 8.360 nan 0.000 0.427 87 K N 0.431 120.814 120.400 -0.029 0.000 2.267 87 K HA 0.697 5.016 4.320 -0.002 0.000 0.246 87 K C -0.983 175.386 176.600 -0.385 0.000 0.954 87 K CA -0.785 55.374 56.287 -0.213 0.000 0.824 87 K CB 2.221 34.549 32.500 -0.286 0.000 1.167 87 K HN 0.474 nan 8.250 nan 0.000 0.431 88 S N 1.042 116.399 115.700 -0.572 0.000 2.548 88 S HA 0.582 5.051 4.470 -0.002 0.000 0.286 88 S C -1.556 172.641 174.600 -0.671 0.000 1.098 88 S CA -0.805 57.117 58.200 -0.463 0.000 0.930 88 S CB 0.696 63.827 63.200 -0.114 0.000 1.070 88 S HN 0.406 nan 8.310 nan 0.000 0.480 89 Y N 0.545 120.713 120.300 -0.220 0.000 2.462 89 Y HA 0.721 5.268 4.550 -0.005 0.000 0.346 89 Y C -0.986 174.677 175.900 -0.395 0.000 0.976 89 Y CA -1.099 56.910 58.100 -0.151 0.000 1.044 89 Y CB 0.962 39.352 38.460 -0.116 0.000 1.230 89 Y HN 0.592 nan 8.280 nan 0.000 0.455 90 Y N -0.456 119.832 120.300 -0.020 0.000 2.562 90 Y HA 0.795 5.342 4.550 -0.005 0.000 0.345 90 Y C 0.180 176.025 175.900 -0.091 0.000 1.045 90 Y CA -1.517 56.520 58.100 -0.106 0.000 1.028 90 Y CB 1.538 39.848 38.460 -0.250 0.000 1.297 90 Y HN 0.674 nan 8.280 nan 0.000 0.463 91 R N 0.969 121.499 120.500 0.050 0.000 2.294 91 R HA 0.860 5.199 4.340 -0.002 0.000 0.319 91 R C -0.209 176.079 176.300 -0.020 0.000 0.984 91 R CA -0.461 55.647 56.100 0.013 0.000 0.861 91 R CB 0.258 30.559 30.300 0.001 0.000 1.104 91 R HN 1.049 nan 8.270 nan 0.000 0.451 92 A N 0.690 123.494 122.820 -0.027 0.000 2.425 92 A HA 0.669 4.988 4.320 -0.002 0.000 0.242 92 A C 0.699 178.284 177.584 0.001 0.000 1.077 92 A CA 0.377 52.390 52.037 -0.040 0.000 0.781 92 A CB 0.114 19.107 19.000 -0.012 0.000 1.020 92 A HN 2.010 nan 8.150 nan 0.000 0.494 93 K N 1.172 121.588 120.400 0.028 0.000 2.536 93 K HA 0.575 4.894 4.320 -0.002 0.000 0.335 93 K C 0.774 177.417 176.600 0.072 0.000 1.390 93 K CA 0.643 56.954 56.287 0.041 0.000 1.083 93 K CB -0.184 32.332 32.500 0.026 0.000 1.416 93 K HN 2.864 nan 8.250 nan 0.000 0.509 94 G N 1.271 110.116 108.800 0.074 0.000 2.581 94 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.291 94 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.291 94 G C 0.076 175.060 174.900 0.141 0.000 1.277 94 G CA 0.366 45.513 45.100 0.077 0.000 0.959 94 G HN 0.948 nan 8.290 nan 0.000 0.554 95 D N 2.550 123.011 120.400 0.101 0.000 2.982 95 D HA 0.479 5.118 4.640 -0.002 0.000 0.238 95 D C 0.641 177.131 176.300 0.317 0.000 1.168 95 D CA 1.350 55.416 54.000 0.110 0.000 0.947 95 D CB -0.510 40.266 40.800 -0.041 0.000 1.147 95 D HN 1.025 nan 8.370 nan 0.000 0.450 96 A N 0.648 123.722 122.820 0.424 0.000 2.540 96 A HA 0.478 4.797 4.320 -0.002 0.000 0.297 96 A C -1.566 176.014 177.584 -0.006 0.000 1.056 96 A CA -0.680 51.522 52.037 0.276 0.000 0.700 96 A CB 1.382 20.455 19.000 0.123 0.000 1.280 96 A HN 0.084 nan 8.150 nan 0.000 0.398 97 L N 2.019 123.110 121.223 -0.221 0.000 2.298 97 L HA 0.594 4.933 4.340 -0.002 0.000 0.284 97 L C 0.390 177.236 176.870 -0.039 0.000 1.013 97 L CA 0.049 54.686 54.840 -0.340 0.000 0.824 97 L CB 1.293 42.834 42.059 -0.863 0.000 1.221 97 L HN 0.945 nan 8.230 nan 0.000 0.418 101 D N -0.262 120.054 120.400 -0.141 0.000 2.201 101 D HA 0.051 4.690 4.640 -0.002 0.000 0.209 101 D C 1.337 177.507 176.300 -0.216 0.000 0.961 101 D CA 1.111 55.033 54.000 -0.130 0.000 0.861 101 D CB 0.436 41.172 40.800 -0.107 0.000 0.997 101 D HN 0.591 nan 8.370 nan 0.000 0.486 102 R N -0.988 119.251 120.500 -0.436 0.000 1.581 102 R HA -0.117 4.222 4.340 -0.002 0.000 0.029 102 R C 0.382 176.370 176.300 -0.520 0.000 0.822 102 R CA 1.155 56.842 56.100 -0.690 0.000 3.545 102 R CB -1.054 29.065 30.300 -0.301 0.000 0.721 102 R HN 0.044 nan 8.270 nan 0.000 0.582 103 E N 1.186 121.213 120.200 -0.287 0.000 2.482 103 E HA 0.208 4.557 4.350 -0.002 0.000 0.196 103 E C 0.953 177.447 176.600 -0.176 0.000 1.047 103 E CA 0.936 57.221 56.400 -0.191 0.000 0.869 103 E CB 0.226 29.853 29.700 -0.121 0.000 0.836 103 E HN 0.807 nan 8.360 nan 0.000 0.520 104 G N 1.120 109.791 108.800 -0.216 0.000 2.148 104 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.203 104 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.203 104 G C -0.295 174.544 174.900 -0.101 0.000 0.993 104 G CA -0.222 44.789 45.100 -0.150 0.000 0.661 104 G HN 0.202 nan 8.290 nan 0.000 0.518 105 N N 2.038 120.677 118.700 -0.101 0.000 2.421 105 N HA 0.428 5.167 4.740 -0.002 0.000 0.285 105 N C -2.571 172.896 175.510 -0.072 0.000 1.027 105 N CA -1.228 51.780 53.050 -0.071 0.000 0.918 105 N CB 2.088 40.539 38.487 -0.060 0.000 1.152 105 N HN 0.132 nan 8.380 nan 0.000 0.485 106 P HA -0.001 nan 4.420 nan 0.000 0.262 106 P C 0.137 177.406 177.300 -0.052 0.000 1.182 106 P CA -0.043 63.023 63.100 -0.058 0.000 0.761 106 P CB 0.709 32.385 31.700 -0.039 0.000 0.795 107 I N 2.286 122.819 120.570 -0.062 0.000 2.575 107 I HA 0.291 4.460 4.170 -0.002 0.000 0.285 107 I C 0.042 176.143 176.117 -0.027 0.000 1.085 107 I CA -0.134 61.139 61.300 -0.045 0.000 1.403 107 I CB 0.482 38.452 38.000 -0.052 0.000 1.409 107 I HN 0.488 nan 8.210 nan 0.000 0.557 108 E N 4.490 124.683 120.200 -0.011 0.000 2.390 108 E HA 0.530 4.879 4.350 -0.002 0.000 0.280 108 E C -1.760 174.851 176.600 0.018 0.000 0.992 108 E CA -1.004 55.398 56.400 0.003 0.000 0.790 108 E CB 1.595 31.299 29.700 0.006 0.000 1.248 108 E HN 0.590 nan 8.360 nan 0.000 0.447 109 S N 0.514 116.234 115.700 0.034 0.000 2.726 109 S HA 0.373 4.842 4.470 -0.002 0.000 0.308 109 S C -1.001 173.648 174.600 0.082 0.000 1.115 109 S CA -0.824 57.408 58.200 0.054 0.000 0.965 109 S CB 1.603 64.841 63.200 0.062 0.000 1.145 109 S HN 0.575 nan 8.310 nan 0.000 0.532 110 Q N 0.687 120.546 119.800 0.099 0.000 2.316 110 Q HA 0.533 4.872 4.340 -0.002 0.000 0.264 110 Q C -1.996 174.123 176.000 0.198 0.000 0.987 110 Q CA -0.522 55.356 55.803 0.125 0.000 0.852 110 Q CB 1.004 29.788 28.738 0.075 0.000 1.287 110 Q HN 0.584 nan 8.270 nan 0.000 0.448 111 F N 4.409 124.398 119.950 0.066 0.000 2.427 111 F HA 0.465 4.990 4.527 -0.004 0.000 0.348 111 F C -1.056 174.825 175.800 0.136 0.000 1.125 111 F CA -0.860 57.181 58.000 0.068 0.000 0.989 111 F CB 0.958 39.981 39.000 0.038 0.000 1.165 111 F HN 0.510 nan 8.300 nan 0.000 0.442 112 N N 4.544 122.967 118.700 -0.461 0.000 2.514 112 N HA 0.094 4.833 4.740 -0.002 0.000 0.277 112 N C -1.242 173.947 175.510 -0.535 0.000 1.126 112 N CA -0.117 52.739 53.050 -0.323 0.000 0.978 112 N CB 0.314 38.682 38.487 -0.198 0.000 1.106 112 N HN 0.403 nan 8.380 nan 0.000 0.461 113 Y N 0.803 120.861 120.300 -0.403 0.000 2.674 113 Y HA 0.183 4.728 4.550 -0.008 0.000 0.354 113 Y C 1.181 176.958 175.900 -0.205 0.000 1.089 113 Y CA -0.092 57.844 58.100 -0.273 0.000 1.444 113 Y CB -0.135 38.267 38.460 -0.097 0.000 1.187 113 Y HN 0.284 nan 8.280 nan 0.000 0.523 114 T N 4.551 119.022 114.554 -0.140 0.000 2.933 114 T HA 0.694 5.043 4.350 -0.002 0.000 0.305 114 T C -1.007 173.671 174.700 -0.038 0.000 1.092 114 T CA -0.781 61.275 62.100 -0.072 0.000 1.008 114 T CB 0.624 69.432 68.868 -0.101 0.000 1.102 114 T HN 0.409 nan 8.240 nan 0.000 0.469 115 L N 2.338 123.554 121.223 -0.011 0.000 2.358 115 L HA 0.744 5.083 4.340 -0.002 0.000 0.268 115 L C -0.047 176.823 176.870 -0.000 0.000 1.032 115 L CA -1.119 53.722 54.840 0.001 0.000 0.805 115 L CB 1.629 43.693 42.059 0.008 0.000 1.253 115 L HN 0.658 nan 8.230 nan 0.000 0.452 116 E N 0.935 121.138 120.200 0.005 0.000 2.179 116 E HA 0.499 4.848 4.350 -0.002 0.000 0.275 116 E C -0.775 175.827 176.600 0.003 0.000 0.945 116 E CA -0.588 55.815 56.400 0.004 0.000 0.792 116 E CB 1.849 31.555 29.700 0.009 0.000 1.125 116 E HN 0.571 nan 8.360 nan 0.000 0.397 117 A N 3.464 126.285 122.820 0.001 0.000 2.491 117 A HA 0.494 4.813 4.320 -0.002 0.000 0.261 117 A C 0.105 177.690 177.584 0.001 0.000 1.101 117 A CA 0.292 52.329 52.037 0.000 0.000 0.772 117 A CB -0.118 18.881 19.000 -0.002 0.000 1.043 117 A HN 0.655 nan 8.150 nan 0.000 0.501 118 A N 4.031 126.852 122.820 0.002 0.000 2.922 118 A HA 0.490 4.809 4.320 -0.002 0.000 0.298 118 A C 0.339 177.924 177.584 0.002 0.000 1.588 118 A CA -0.495 51.544 52.037 0.002 0.000 1.288 118 A CB -0.625 18.377 19.000 0.003 0.000 1.130 118 A HN 0.872 nan 8.150 nan 0.000 0.557 119 Q N 1.724 121.525 119.800 0.001 0.000 2.368 119 Q HA 0.476 4.815 4.340 -0.002 0.000 0.263 119 Q C -0.276 175.725 176.000 0.002 0.000 1.009 119 Q CA -0.513 55.291 55.803 0.001 0.000 0.818 119 Q CB 1.070 29.808 28.738 -0.000 0.000 1.239 119 Q HN 0.550 nan 8.270 nan 0.000 0.464 120 S N 2.600 118.303 115.700 0.004 0.000 2.946 120 S HA 0.213 4.682 4.470 -0.002 0.000 0.349 120 S C -0.171 174.435 174.600 0.009 0.000 1.189 120 S CA 0.283 58.487 58.200 0.006 0.000 1.285 120 S CB -0.928 62.277 63.200 0.007 0.000 1.010 120 S HN 1.144 nan 8.310 nan 0.000 0.538 121 S N 2.217 117.923 115.700 0.010 0.000 2.804 121 S HA 0.275 4.744 4.470 -0.002 0.000 0.296 121 S C -0.929 173.682 174.600 0.018 0.000 0.865 121 S CA -1.177 57.033 58.200 0.017 0.000 0.809 121 S CB -0.502 62.707 63.200 0.016 0.000 1.011 121 S HN 0.519 nan 8.310 nan 0.000 0.495 122 L N 2.468 123.710 121.223 0.033 0.000 2.482 122 L HA 0.492 4.831 4.340 -0.002 0.000 0.273 122 L C -1.364 175.531 176.870 0.042 0.000 1.228 122 L CA -0.542 54.322 54.840 0.040 0.000 0.827 122 L CB -1.065 41.041 42.059 0.078 0.000 1.099 122 L HN 0.673 nan 8.230 nan 0.000 0.494 129 L N 2.227 123.463 121.223 0.022 0.000 2.403 129 L HA 0.870 5.209 4.340 -0.002 0.000 0.253 129 L C -0.692 176.306 176.870 0.213 0.000 1.045 129 L CA -0.944 53.970 54.840 0.122 0.000 0.845 129 L CB 2.083 44.177 42.059 0.059 0.000 1.447 129 L HN 0.731 nan 8.230 nan 0.000 0.411 130 R N 0.040 120.753 120.500 0.356 0.000 2.523 130 R HA 0.847 5.186 4.340 -0.002 0.000 0.278 130 R C -0.948 175.458 176.300 0.176 0.000 1.150 130 R CA -0.792 55.476 56.100 0.280 0.000 0.987 130 R CB 1.626 32.017 30.300 0.151 0.000 1.232 130 R HN 0.761 nan 8.270 nan 0.000 0.424 134 F N 8.564 128.054 119.950 -0.767 0.000 2.671 134 F HA 0.513 5.039 4.527 -0.002 0.000 0.332 134 F C -1.914 173.549 175.800 -0.561 0.000 1.189 134 F CA -0.632 57.021 58.000 -0.577 0.000 0.988 134 F CB 0.676 39.560 39.000 -0.194 0.000 1.258 134 F HN 0.555 nan 8.300 nan 0.000 0.471 138 D N -0.400 119.766 120.400 -0.390 0.000 2.737 138 D HA -0.160 4.479 4.640 -0.002 0.000 0.233 138 D C 0.235 176.592 176.300 0.095 0.000 1.155 138 D CA 1.868 55.830 54.000 -0.065 0.000 0.667 138 D CB -1.262 39.579 40.800 0.069 0.000 1.060 138 D HN 1.622 nan 8.370 nan 0.000 0.427 139 A N -0.488 122.288 122.820 -0.072 0.000 2.408 139 A HA 0.795 5.114 4.320 -0.002 0.000 0.295 139 A C -0.478 177.174 177.584 0.113 0.000 1.040 139 A CA 0.080 52.162 52.037 0.074 0.000 0.707 139 A CB 1.992 20.994 19.000 0.002 0.000 1.235 139 A HN 0.404 nan 8.150 nan 0.000 0.418 140 A N 1.635 124.568 122.820 0.187 0.000 2.350 140 A HA 0.948 5.267 4.320 -0.002 0.000 0.324 140 A C 0.200 177.792 177.584 0.014 0.000 1.118 140 A CA 0.081 52.142 52.037 0.040 0.000 0.783 140 A CB 1.030 20.049 19.000 0.031 0.000 1.236 140 A HN 1.799 nan 8.150 nan 0.000 0.457 141 T N -1.746 112.775 114.554 -0.055 0.000 2.907 141 T HA 0.770 5.119 4.350 -0.002 0.000 0.290 141 T C -0.972 173.836 174.700 0.179 0.000 1.066 141 T CA -0.566 61.592 62.100 0.096 0.000 1.012 141 T CB 1.419 70.348 68.868 0.103 0.000 1.184 141 T HN 0.958 nan 8.240 nan 0.000 0.522 142 F N 0.632 120.632 119.950 0.083 0.000 2.573 142 F HA 0.542 5.068 4.527 -0.002 0.000 0.316 142 F C -0.932 174.902 175.800 0.056 0.000 1.148 142 F CA -0.347 57.731 58.000 0.129 0.000 0.940 142 F CB 2.120 41.247 39.000 0.212 0.000 1.214 142 F HN 0.737 nan 8.300 nan 0.000 0.448 143 T N 4.444 118.791 114.554 -0.345 0.000 2.770 143 T HA 0.159 4.508 4.350 -0.002 0.000 0.297 143 T C -0.982 173.468 174.700 -0.417 0.000 0.997 143 T CA -0.396 61.535 62.100 -0.282 0.000 0.949 143 T CB 0.722 69.462 68.868 -0.213 0.000 0.941 143 T HN 0.537 nan 8.240 nan 0.000 0.457 144 D N 1.620 121.935 120.400 -0.141 0.000 2.383 144 D HA 0.076 4.715 4.640 -0.002 0.000 0.252 144 D C 0.952 177.243 176.300 -0.014 0.000 1.166 144 D CA -0.573 53.451 54.000 0.039 0.000 0.879 144 D CB 0.652 41.654 40.800 0.337 0.000 1.164 144 D HN 0.498 nan 8.370 nan 0.000 0.462 145 c N 3.517 122.108 118.600 -0.014 0.000 2.422 145 c HA 0.020 4.589 4.570 -0.002 0.000 0.286 145 c C 2.237 176.347 174.090 0.033 0.000 1.412 145 c CA 0.948 57.275 56.329 -0.003 0.000 1.786 145 c CB -1.387 41.128 42.510 0.008 0.000 1.835 145 c HN 0.763 nan 8.230 nan 0.000 0.533 146 A N 0.392 123.257 122.820 0.076 0.000 1.924 146 A HA -0.009 4.310 4.320 -0.002 0.000 0.211 146 A C 2.169 179.798 177.584 0.075 0.000 1.198 146 A CA 1.624 53.709 52.037 0.080 0.000 0.657 146 A CB -0.640 18.426 19.000 0.109 0.000 0.852 146 A HN 0.563 nan 8.150 nan 0.000 0.454 147 T N -4.912 109.699 114.554 0.094 0.000 3.023 147 T HA 0.406 4.755 4.350 -0.002 0.000 0.253 147 T C 1.436 176.147 174.700 0.019 0.000 1.038 147 T CA 1.129 63.274 62.100 0.075 0.000 0.962 147 T CB 0.284 69.232 68.868 0.133 0.000 1.018 147 T HN 1.599 nan 8.240 nan 0.000 0.521 148 G N 1.965 110.762 108.800 -0.006 0.000 2.186 148 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.266 148 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.266 148 G C 0.159 174.996 174.900 -0.106 0.000 0.982 148 G CA 0.365 45.433 45.100 -0.053 0.000 0.670 148 G HN 0.571 nan 8.290 nan 0.000 0.533 149 K N -0.023 120.287 120.400 -0.149 0.000 2.154 149 K HA 0.436 4.755 4.320 -0.002 0.000 0.264 149 K C 0.490 176.779 176.600 -0.519 0.000 1.008 149 K CA -0.612 55.477 56.287 -0.330 0.000 0.937 149 K CB 1.093 33.355 32.500 -0.397 0.000 1.002 149 K HN 0.345 nan 8.250 nan 0.000 0.469 150 R N 2.292 122.484 120.500 -0.513 0.000 2.343 150 R HA 0.322 4.661 4.340 -0.002 0.000 0.320 150 R C -0.902 175.190 176.300 -0.348 0.000 0.956 150 R CA -0.352 55.538 56.100 -0.349 0.000 0.836 150 R CB 0.438 30.651 30.300 -0.145 0.000 1.151 150 R HN 0.289 nan 8.270 nan 0.000 0.450 154 A N 2.999 125.812 122.820 -0.012 0.000 2.561 154 A HA 0.358 4.677 4.320 -0.002 0.000 0.234 154 A C 0.360 177.952 177.584 0.013 0.000 1.055 154 A CA 0.408 52.439 52.037 -0.010 0.000 0.756 154 A CB -0.271 18.693 19.000 -0.061 0.000 0.986 154 A HN 0.953 nan 8.150 nan 0.000 0.505 155 N N 1.920 120.636 118.700 0.026 0.000 2.483 155 N HA 0.262 5.001 4.740 -0.002 0.000 0.264 155 N C -0.214 175.285 175.510 -0.018 0.000 1.197 155 N CA 0.439 53.501 53.050 0.019 0.000 0.927 155 N CB 0.373 38.886 38.487 0.045 0.000 1.065 155 N HN 0.687 nan 8.380 nan 0.000 0.461 156 N N 1.238 119.908 118.700 -0.050 0.000 2.578 156 N HA 0.220 4.959 4.740 -0.002 0.000 0.282 156 N C -0.351 175.107 175.510 -0.086 0.000 1.119 156 N CA -0.412 52.604 53.050 -0.056 0.000 0.948 156 N CB 1.401 39.855 38.487 -0.055 0.000 1.546 156 N HN 0.435 nan 8.380 nan 0.000 0.525 157 A N 3.381 126.160 122.820 -0.069 0.000 1.873 157 A HA -0.062 4.257 4.320 -0.002 0.000 0.215 157 A C 1.963 179.511 177.584 -0.060 0.000 1.186 157 A CA 2.481 54.474 52.037 -0.074 0.000 0.616 157 A CB -1.091 17.884 19.000 -0.041 0.000 0.823 157 A HN 0.843 nan 8.150 nan 0.000 0.442 158 E N -0.278 119.897 120.200 -0.041 0.000 2.070 158 E HA -0.204 4.145 4.350 -0.002 0.000 0.197 158 E C 1.982 178.572 176.600 -0.017 0.000 1.004 158 E CA 1.766 58.149 56.400 -0.028 0.000 0.805 158 E CB -1.016 28.669 29.700 -0.025 0.000 0.744 158 E HN 0.619 nan 8.360 nan 0.000 0.451 159 L N 0.972 122.179 121.223 -0.026 0.000 1.994 159 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 159 L C 2.404 179.294 176.870 0.032 0.000 1.071 159 L CA 2.778 57.619 54.840 0.001 0.000 0.745 159 L CB -0.463 41.548 42.059 -0.081 0.000 0.892 159 L HN 0.477 nan 8.230 nan 0.000 0.431 160 E N -0.907 119.275 120.200 -0.031 0.000 2.160 160 E HA -0.219 4.130 4.350 -0.002 0.000 0.195 160 E C 2.207 178.806 176.600 -0.001 0.000 0.991 160 E CA 1.083 57.458 56.400 -0.042 0.000 0.810 160 E CB -0.114 29.302 29.700 -0.474 0.000 0.742 160 E HN 0.484 nan 8.360 nan 0.000 0.466 161 R N 0.476 120.950 120.500 -0.043 0.000 2.075 161 R HA -0.077 4.262 4.340 -0.002 0.000 0.230 161 R C 2.606 178.840 176.300 -0.109 0.000 1.140 161 R CA 1.544 57.610 56.100 -0.056 0.000 0.928 161 R CB -0.523 29.750 30.300 -0.045 0.000 0.834 161 R HN 0.050 nan 8.270 nan 0.000 0.429 162 S N 0.844 116.477 115.700 -0.111 0.000 2.380 162 S HA -0.264 4.205 4.470 -0.002 0.000 0.229 162 S C 1.705 175.964 174.600 -0.568 0.000 1.043 162 S CA 1.854 59.929 58.200 -0.209 0.000 1.038 162 S CB -0.645 62.550 63.200 -0.009 0.000 0.872 162 S HN 0.393 nan 8.310 nan 0.000 0.456 163 Y N 2.521 122.287 120.300 -0.890 0.000 2.053 163 Y HA -0.155 4.394 4.550 -0.001 0.000 0.277 163 Y C 1.951 177.588 175.900 -0.439 0.000 1.159 163 Y CA 1.288 58.778 58.100 -1.017 0.000 1.125 163 Y CB -0.899 37.423 38.460 -0.230 0.000 0.969 163 Y HN 0.157 nan 8.280 nan 0.000 0.492 164 L N -0.015 120.910 121.223 -0.497 0.000 2.127 164 L HA -0.249 4.090 4.340 -0.002 0.000 0.211 164 L C 2.755 179.400 176.870 -0.375 0.000 1.089 164 L CA 1.146 55.674 54.840 -0.520 0.000 0.757 164 L CB -1.063 40.855 42.059 -0.234 0.000 0.899 164 L HN 0.439 nan 8.230 nan 0.000 0.434 165 A N 0.091 122.732 122.820 -0.297 0.000 1.855 165 A HA -0.150 4.169 4.320 -0.002 0.000 0.215 165 A C 2.559 180.004 177.584 -0.232 0.000 1.191 165 A CA 1.695 53.600 52.037 -0.220 0.000 0.613 165 A CB -0.707 18.193 19.000 -0.167 0.000 0.829 165 A HN 0.385 nan 8.150 nan 0.000 0.442 166 A N 0.598 123.250 122.820 -0.280 0.000 1.877 166 A HA -0.034 4.285 4.320 -0.002 0.000 0.216 166 A C 1.628 179.112 177.584 -0.166 0.000 1.186 166 A CA 1.440 53.361 52.037 -0.193 0.000 0.620 166 A CB -0.567 18.318 19.000 -0.192 0.000 0.822 166 A HN 0.763 nan 8.150 nan 0.000 0.443 167 R N -0.891 119.449 120.500 -0.266 0.000 2.822 167 R HA 0.470 4.809 4.340 -0.002 0.000 0.277 167 R C 0.879 177.047 176.300 -0.220 0.000 1.102 167 R CA 0.236 56.211 56.100 -0.208 0.000 1.207 167 R CB -0.141 29.950 30.300 -0.349 0.000 1.139 167 R HN 0.151 nan 8.270 nan 0.000 0.557 168 G N -1.173 107.524 108.800 -0.171 0.000 3.022 168 G HA2 0.091 4.050 3.960 -0.002 0.000 0.157 168 G HA3 0.091 4.050 3.960 -0.002 0.000 0.157 168 G C -0.046 174.667 174.900 -0.311 0.000 1.468 168 G CA -0.580 44.370 45.100 -0.250 0.000 1.058 168 G HN 0.724 nan 8.290 nan 0.000 0.581 169 H N -0.631 118.420 119.070 -0.033 0.000 2.526 169 H HA 0.297 4.852 4.556 -0.002 0.000 0.274 169 H C 0.438 175.757 175.328 -0.015 0.000 0.999 169 H CA 0.226 56.256 56.048 -0.030 0.000 1.157 169 H CB 0.298 30.048 29.762 -0.020 0.000 1.407 169 H HN 0.170 nan 8.280 nan 0.000 0.568 170 S N 0.629 116.363 115.700 0.057 0.000 2.501 170 S HA 0.365 4.834 4.470 -0.002 0.000 0.301 170 S C 0.265 174.913 174.600 0.079 0.000 1.096 170 S CA -0.405 57.836 58.200 0.068 0.000 1.063 170 S CB 1.095 64.335 63.200 0.065 0.000 1.042 170 S HN 0.538 nan 8.310 nan 0.000 0.494 171 E N 2.043 122.315 120.200 0.121 0.000 1.999 171 E HA 0.465 4.814 4.350 -0.002 0.000 0.296 171 E C -0.018 176.787 176.600 0.341 0.000 1.187 171 E CA -0.326 56.215 56.400 0.236 0.000 1.229 171 E CB -0.606 29.230 29.700 0.227 0.000 1.131 171 E HN 0.862 nan 8.360 nan 0.000 0.478 172 K N 2.778 123.371 120.400 0.321 0.000 2.471 172 K HA 0.691 5.010 4.320 -0.002 0.000 0.252 172 K C -2.698 174.144 176.600 0.404 0.000 0.938 172 K CA -1.822 54.614 56.287 0.250 0.000 0.796 172 K CB 0.916 33.491 32.500 0.125 0.000 1.161 172 K HN 0.323 nan 8.250 nan 0.000 0.425 173 P HA 0.192 nan 4.420 nan 0.000 0.270 173 P C -0.515 177.013 177.300 0.381 0.000 1.216 173 P CA -0.184 63.188 63.100 0.453 0.000 0.788 173 P CB 0.599 32.370 31.700 0.118 0.000 0.883 174 V N 1.770 121.950 119.914 0.444 0.000 2.808 174 V HA 0.156 4.275 4.120 -0.002 0.000 0.308 174 V C 0.192 176.512 176.094 0.377 0.000 1.099 174 V CA -1.052 61.500 62.300 0.419 0.000 0.920 174 V CB 1.959 34.110 31.823 0.547 0.000 1.014 174 V HN 0.439 nan 8.190 nan 0.000 0.425 175 L N 5.134 126.521 121.223 0.274 0.000 2.559 175 L HA 0.378 4.717 4.340 -0.002 0.000 0.274 175 L C -0.608 176.391 176.870 0.215 0.000 1.205 175 L CA 0.708 55.672 54.840 0.208 0.000 0.907 175 L CB 0.527 42.710 42.059 0.207 0.000 1.153 175 L HN 0.655 nan 8.230 nan 0.000 0.490 176 L N 4.580 125.848 121.223 0.075 0.000 2.422 176 L HA 0.631 4.970 4.340 -0.002 0.000 0.264 176 L C -0.857 176.003 176.870 -0.018 0.000 0.984 176 L CA -0.055 54.674 54.840 -0.185 0.000 0.819 176 L CB 2.202 43.968 42.059 -0.488 0.000 1.330 176 L HN 0.618 nan 8.230 nan 0.000 0.410 177 S N 4.042 119.682 115.700 -0.099 0.000 2.530 177 S HA 0.873 5.342 4.470 -0.002 0.000 0.322 177 S C -1.345 173.196 174.600 -0.099 0.000 1.085 177 S CA -0.300 57.909 58.200 0.015 0.000 1.096 177 S CB 0.927 64.201 63.200 0.123 0.000 0.988 177 S HN 0.969 nan 8.310 nan 0.000 0.466 178 V N 4.263 124.128 119.914 -0.080 0.000 3.147 178 V HA 0.499 4.618 4.120 -0.002 0.000 0.299 178 V C -1.385 174.620 176.094 -0.150 0.000 1.302 178 V CA -0.771 61.435 62.300 -0.156 0.000 1.015 178 V CB 2.312 33.980 31.823 -0.259 0.000 1.086 178 V HN 0.969 nan 8.190 nan 0.000 0.437 179 E N 2.898 123.019 120.200 -0.132 0.000 2.259 179 E HA 0.632 4.981 4.350 -0.002 0.000 0.281 179 E C 0.014 176.514 176.600 -0.167 0.000 1.027 179 E CA 0.226 56.559 56.400 -0.113 0.000 0.838 179 E CB 1.742 31.404 29.700 -0.063 0.000 1.066 179 E HN 0.983 nan 8.360 nan 0.000 0.401 180 G N 2.090 110.773 108.800 -0.195 0.000 2.645 180 G HA2 0.423 4.382 3.960 -0.002 0.000 0.292 180 G HA3 0.423 4.382 3.960 -0.002 0.000 0.292 180 G C -1.435 173.322 174.900 -0.239 0.000 1.415 180 G CA -0.640 44.279 45.100 -0.302 0.000 0.785 180 G HN 0.626 nan 8.290 nan 0.000 0.483 181 H N -1.575 117.303 119.070 -0.319 0.000 2.990 181 H HA 0.650 5.205 4.556 -0.001 0.000 0.343 181 H C -1.695 173.408 175.328 -0.374 0.000 1.270 181 H CA -0.977 54.923 56.048 -0.246 0.000 1.118 181 H CB 1.401 31.111 29.762 -0.087 0.000 1.861 181 H HN 0.302 nan 8.280 nan 0.000 0.544 182 F N 0.197 120.126 119.950 -0.035 0.000 2.397 182 F HA 0.568 5.094 4.527 -0.002 0.000 0.331 182 F C 1.099 176.917 175.800 0.030 0.000 1.090 182 F CA -0.013 57.926 58.000 -0.101 0.000 1.065 182 F CB 2.055 40.967 39.000 -0.148 0.000 1.184 182 F HN 0.773 nan 8.300 nan 0.000 0.499 183 T N 1.419 116.070 114.554 0.161 0.000 2.658 183 T HA 0.617 4.966 4.350 -0.002 0.000 0.306 183 T C -2.135 172.615 174.700 0.085 0.000 1.544 183 T CA -0.572 61.607 62.100 0.132 0.000 0.991 183 T CB 0.607 69.561 68.868 0.144 0.000 1.774 183 T HN 0.266 nan 8.240 nan 0.000 0.479 184 L N 2.179 123.442 121.223 0.066 0.000 2.341 184 L HA 0.724 5.063 4.340 -0.002 0.000 0.278 184 L C -0.181 176.712 176.870 0.039 0.000 1.005 184 L CA -0.150 54.721 54.840 0.052 0.000 0.818 184 L CB 1.647 43.734 42.059 0.047 0.000 1.259 184 L HN 0.632 nan 8.230 nan 0.000 0.418 185 E N 1.083 121.304 120.200 0.035 0.000 2.366 185 E HA 0.456 4.805 4.350 -0.002 0.000 0.278 185 E C -0.500 176.120 176.600 0.033 0.000 0.923 185 E CA -0.974 55.443 56.400 0.028 0.000 0.761 185 E CB 1.988 31.698 29.700 0.017 0.000 1.231 185 E HN 0.699 nan 8.360 nan 0.000 0.443 186 G N 1.491 110.309 108.800 0.031 0.000 2.460 186 G HA2 -0.127 3.832 3.960 -0.002 0.000 0.230 186 G HA3 -0.127 3.832 3.960 -0.002 0.000 0.230 186 G C 0.176 175.100 174.900 0.039 0.000 1.248 186 G CA 0.104 45.224 45.100 0.033 0.000 0.863 186 G HN 0.466 nan 8.290 nan 0.000 0.549 187 N N 2.169 120.892 118.700 0.039 0.000 2.497 187 N HA 0.199 4.938 4.740 -0.002 0.000 0.268 187 N C -0.332 175.204 175.510 0.043 0.000 1.171 187 N CA -1.523 51.553 53.050 0.044 0.000 0.948 187 N CB 1.299 39.810 38.487 0.040 0.000 1.069 187 N HN 0.171 nan 8.380 nan 0.000 0.460 188 P HA -0.148 nan 4.420 nan 0.000 0.218 188 P C -0.453 176.871 177.300 0.039 0.000 1.146 188 P CA 1.547 64.680 63.100 0.054 0.000 0.813 188 P CB 0.362 32.103 31.700 0.068 0.000 0.778 189 D N -1.852 118.568 120.400 0.032 0.000 2.463 189 D HA -0.003 4.636 4.640 -0.002 0.000 0.237 189 D C 1.809 178.123 176.300 0.023 0.000 1.013 189 D CA 0.881 54.895 54.000 0.024 0.000 0.910 189 D CB -0.437 40.374 40.800 0.019 0.000 1.080 189 D HN 0.058 nan 8.370 nan 0.000 0.498 190 T N -1.357 113.212 114.554 0.026 0.000 2.953 190 T HA 0.284 4.633 4.350 -0.002 0.000 0.247 190 T C 1.779 176.493 174.700 0.024 0.000 1.029 190 T CA 1.053 63.167 62.100 0.024 0.000 1.144 190 T CB 0.217 69.100 68.868 0.025 0.000 0.870 190 T HN 0.297 nan 8.240 nan 0.000 0.446 191 G N 1.430 110.247 108.800 0.028 0.000 2.254 191 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.225 191 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.225 191 G C 0.369 175.284 174.900 0.027 0.000 1.003 191 G CA -0.075 45.041 45.100 0.027 0.000 0.622 191 G HN 0.900 nan 8.290 nan 0.000 0.507 192 A N 2.549 125.385 122.820 0.026 0.000 2.477 192 A HA 0.597 4.916 4.320 -0.002 0.000 0.246 192 A C -1.255 176.348 177.584 0.031 0.000 1.078 192 A CA -0.235 51.818 52.037 0.026 0.000 0.770 192 A CB 0.086 19.101 19.000 0.025 0.000 1.011 192 A HN 0.343 nan 8.150 nan 0.000 0.494 193 P HA 0.194 nan 4.420 nan 0.000 0.267 193 P C -0.053 177.271 177.300 0.040 0.000 1.205 193 P CA 0.364 63.485 63.100 0.035 0.000 0.765 193 P CB 0.861 32.580 31.700 0.031 0.000 0.828 194 T N -0.314 114.269 114.554 0.048 0.000 2.716 194 T HA 0.368 4.717 4.350 -0.002 0.000 0.286 194 T C -0.348 174.395 174.700 0.071 0.000 1.052 194 T CA -1.073 61.062 62.100 0.059 0.000 1.024 194 T CB 1.325 70.231 68.868 0.064 0.000 1.349 194 T HN 0.238 nan 8.240 nan 0.000 0.525 195 K N 1.712 122.167 120.400 0.091 0.000 2.316 195 K HA 0.486 4.805 4.320 -0.002 0.000 0.289 195 K C -0.322 176.363 176.600 0.141 0.000 1.070 195 K CA -0.388 55.971 56.287 0.120 0.000 0.928 195 K CB 0.256 32.836 32.500 0.133 0.000 1.039 195 K HN 0.663 nan 8.250 nan 0.000 0.480 196 V N 2.232 122.204 119.914 0.096 0.000 3.126 196 V HA 0.553 4.672 4.120 -0.002 0.000 0.314 196 V C -0.870 175.155 176.094 -0.115 0.000 1.138 196 V CA -1.253 61.071 62.300 0.041 0.000 1.034 196 V CB 1.880 33.713 31.823 0.017 0.000 1.075 196 V HN 0.715 nan 8.190 nan 0.000 0.442 197 L N 2.373 123.455 121.223 -0.234 0.000 2.307 197 L HA 0.841 5.180 4.340 -0.002 0.000 0.282 197 L C 0.138 176.752 176.870 -0.427 0.000 1.051 197 L CA -0.381 54.134 54.840 -0.542 0.000 0.804 197 L CB 1.340 43.055 42.059 -0.572 0.000 1.197 197 L HN 1.112 nan 8.230 nan 0.000 0.431 198 A N 7.286 129.747 122.820 -0.598 0.000 2.318 198 A HA 0.736 5.055 4.320 -0.002 0.000 0.317 198 A C -2.584 174.683 177.584 -0.529 0.000 1.159 198 A CA -1.588 50.132 52.037 -0.528 0.000 0.799 198 A CB 1.059 19.690 19.000 -0.615 0.000 1.194 198 A HN 0.491 nan 8.150 nan 0.000 0.479 199 P HA 0.187 nan 4.420 nan 0.000 0.271 199 P C -0.709 176.491 177.300 -0.165 0.000 1.218 199 P CA 0.154 63.100 63.100 -0.256 0.000 0.780 199 P CB 1.423 33.001 31.700 -0.203 0.000 0.901 200 D N -0.058 120.274 120.400 -0.114 0.000 2.479 200 D HA 0.060 4.699 4.640 -0.002 0.000 0.216 200 D C 0.472 176.743 176.300 -0.048 0.000 1.110 200 D CA 0.727 54.710 54.000 -0.027 0.000 0.841 200 D CB 0.958 41.776 40.800 0.031 0.000 1.040 200 D HN 0.493 nan 8.370 nan 0.000 0.505 201 T N -3.167 111.337 114.554 -0.082 0.000 2.883 201 T HA 0.609 4.958 4.350 -0.002 0.000 0.296 201 T C 1.194 175.836 174.700 -0.096 0.000 1.117 201 T CA -0.337 61.717 62.100 -0.076 0.000 1.006 201 T CB 2.247 71.071 68.868 -0.073 0.000 1.191 201 T HN -0.174 nan 8.240 nan 0.000 0.508 202 A N 1.144 123.918 122.820 -0.077 0.000 1.873 202 A HA 0.448 4.767 4.320 -0.002 0.000 0.218 202 A C 1.668 179.178 177.584 -0.123 0.000 1.193 202 A CA 1.674 53.665 52.037 -0.075 0.000 0.629 202 A CB -1.611 17.360 19.000 -0.048 0.000 0.826 202 A HN 2.557 nan 8.150 nan 0.000 0.447 203 G N -3.912 104.800 108.800 -0.148 0.000 2.662 203 G HA2 0.508 4.467 3.960 -0.002 0.000 0.686 203 G HA3 0.508 4.467 3.960 -0.002 0.000 0.686 203 G C -0.608 174.137 174.900 -0.259 0.000 1.271 203 G CA 0.277 45.229 45.100 -0.247 0.000 0.816 203 G HN 1.597 nan 8.290 nan 0.000 0.608 204 K N -0.098 120.077 120.400 -0.375 0.000 2.507 204 K HA 0.824 5.143 4.320 -0.002 0.000 0.251 204 K C -0.732 175.487 176.600 -0.635 0.000 0.943 204 K CA -0.639 55.412 56.287 -0.392 0.000 0.794 204 K CB 1.310 33.615 32.500 -0.324 0.000 1.188 204 K HN 1.104 nan 8.250 nan 0.000 0.428 205 F N 0.570 120.267 119.950 -0.422 0.000 2.399 205 F HA 0.684 5.210 4.527 -0.001 0.000 0.328 205 F C -0.168 175.309 175.800 -0.539 0.000 1.084 205 F CA -0.608 57.202 58.000 -0.317 0.000 1.053 205 F CB 1.742 40.690 39.000 -0.086 0.000 1.209 205 F HN 0.513 nan 8.300 nan 0.000 0.502 206 Y N 2.389 122.839 120.300 0.249 0.000 2.535 206 Y HA 0.259 4.808 4.550 -0.002 0.000 0.341 206 Y C -1.866 174.124 175.900 0.151 0.000 1.041 206 Y CA -2.306 55.885 58.100 0.152 0.000 1.307 206 Y CB 0.742 39.258 38.460 0.092 0.000 1.095 206 Y HN 0.298 nan 8.280 nan 0.000 0.534 207 P HA -0.102 nan 4.420 nan 0.000 0.216 207 P C -0.103 177.283 177.300 0.144 0.000 1.153 207 P CA 1.334 64.537 63.100 0.173 0.000 0.844 207 P CB 0.482 32.246 31.700 0.107 0.000 0.787 208 N N 0.025 118.810 118.700 0.143 0.000 2.441 208 N HA 0.167 4.906 4.740 -0.002 0.000 0.225 208 N C 0.959 176.525 175.510 0.094 0.000 1.208 208 N CA -0.228 52.883 53.050 0.101 0.000 0.847 208 N CB -0.056 38.483 38.487 0.087 0.000 1.121 208 N HN 0.300 nan 8.380 nan 0.000 0.479 209 Q N 0.527 120.397 119.800 0.117 0.000 2.878 209 Q HA 0.632 4.971 4.340 -0.002 0.000 0.341 209 Q C -1.567 174.484 176.000 0.085 0.000 0.824 209 Q CA -0.631 55.219 55.803 0.079 0.000 0.811 209 Q CB 1.741 30.512 28.738 0.055 0.000 1.364 209 Q HN 0.343 nan 8.270 nan 0.000 0.514 210 D N -3.350 117.085 120.400 0.058 0.000 2.804 210 D HA 0.254 4.893 4.640 -0.002 0.000 0.309 210 D C 0.509 176.823 176.300 0.024 0.000 1.311 210 D CA 0.462 54.491 54.000 0.049 0.000 0.765 210 D CB 0.145 40.966 40.800 0.035 0.000 1.293 210 D HN 0.653 nan 8.370 nan 0.000 0.434 211 c N -0.188 118.419 118.600 0.011 0.000 2.398 211 c HA -0.089 4.480 4.570 -0.002 0.000 0.276 211 c C 2.533 176.622 174.090 -0.002 0.000 1.222 211 c CA 1.542 57.871 56.329 0.000 0.000 1.746 211 c CB -1.385 41.117 42.510 -0.013 0.000 2.039 211 c HN 0.637 nan 8.230 nan 0.000 0.470 212 S N 0.885 116.583 115.700 -0.002 0.000 2.493 212 S HA -0.116 4.353 4.470 -0.002 0.000 0.243 212 S C 1.403 175.997 174.600 -0.009 0.000 0.991 212 S CA 0.789 58.986 58.200 -0.004 0.000 0.957 212 S CB -0.360 62.839 63.200 -0.003 0.000 0.756 212 S HN 0.691 nan 8.310 nan 0.000 0.521 213 S N 1.599 117.291 115.700 -0.014 0.000 3.009 213 S HA 0.408 4.877 4.470 -0.002 0.000 0.243 213 S C 0.990 175.564 174.600 -0.043 0.000 1.012 213 S CA 0.455 58.636 58.200 -0.032 0.000 1.113 213 S CB -1.765 61.406 63.200 -0.047 0.000 0.827 213 S HN 0.820 nan 8.310 nan 0.000 0.495 214 L N 0.000 121.207 121.223 -0.026 0.000 2.949 214 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 214 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 214 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 214 L HN 0.000 nan 8.230 nan 0.000 0.502