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 2jjs_1_C DATA FIRST_RESID 2 DATA SEQUENCE LLFNKTKSVE FTFGNDTVVI PcFVTNMEAQ NTTEVYVKWK FKGRDIYTFD DATA SEQUENCE GALNKSTVPT DFSSAKIEVS QLLKGDASLK MDKSDAVSHT GNYTcEVTEL DATA SEQUENCE TREGETIIEL KYRVV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.806 176.870 -0.106 0.000 1.165 2 L CA 0.000 54.784 54.840 -0.093 0.000 0.813 2 L CB 0.000 41.972 42.059 -0.145 0.000 0.961 3 L N 1.937 123.041 121.223 -0.198 0.000 2.334 3 L HA 0.659 5.000 4.340 0.001 0.000 0.273 3 L C -1.082 175.620 176.870 -0.279 0.000 1.013 3 L CA -0.484 54.312 54.840 -0.074 0.000 0.816 3 L CB 1.818 43.872 42.059 -0.009 0.000 1.278 3 L HN 0.286 nan 8.230 nan 0.000 0.431 4 F N 0.154 120.124 119.950 0.034 0.000 2.522 4 F HA 0.333 4.862 4.527 0.002 0.000 0.324 4 F C 0.381 176.221 175.800 0.067 0.000 1.077 4 F CA -0.762 57.271 58.000 0.055 0.000 0.944 4 F CB 1.523 40.545 39.000 0.038 0.000 1.175 4 F HN 0.380 nan 8.300 nan 0.000 0.468 5 N N 3.341 122.199 118.700 0.263 0.000 2.521 5 N HA 0.108 4.849 4.740 0.001 0.000 0.236 5 N C -0.820 174.829 175.510 0.232 0.000 1.067 5 N CA -0.179 52.986 53.050 0.192 0.000 0.939 5 N CB 0.209 38.776 38.487 0.133 0.000 1.201 5 N HN 0.547 nan 8.380 nan 0.000 0.511 6 K N 1.609 122.116 120.400 0.179 0.000 2.202 6 K HA 0.284 4.605 4.320 0.001 0.000 0.264 6 K C -0.329 176.350 176.600 0.132 0.000 1.010 6 K CA -0.085 56.293 56.287 0.152 0.000 0.940 6 K CB 0.798 33.362 32.500 0.105 0.000 0.983 6 K HN 0.355 nan 8.250 nan 0.000 0.475 7 T N 1.800 116.432 114.554 0.130 0.000 2.928 7 T HA 0.135 4.486 4.350 0.001 0.000 0.296 7 T C 0.683 175.446 174.700 0.106 0.000 1.000 7 T CA -0.763 61.410 62.100 0.122 0.000 0.989 7 T CB 1.828 70.789 68.868 0.154 0.000 1.005 7 T HN 0.572 nan 8.240 nan 0.000 0.442 8 K N 2.319 122.773 120.400 0.089 0.000 2.025 8 K HA 0.003 4.324 4.320 0.001 0.000 0.207 8 K C 0.655 177.317 176.600 0.103 0.000 1.049 8 K CA 1.077 57.414 56.287 0.084 0.000 0.933 8 K CB 0.154 32.696 32.500 0.069 0.000 0.714 8 K HN 0.716 nan 8.250 nan 0.000 0.438 9 S N -1.101 114.663 115.700 0.107 0.000 2.567 9 S HA 0.463 4.934 4.470 0.001 0.000 0.270 9 S C -0.822 173.848 174.600 0.118 0.000 1.152 9 S CA -0.737 57.537 58.200 0.124 0.000 0.835 9 S CB 1.768 65.038 63.200 0.116 0.000 1.115 9 S HN 0.101 nan 8.310 nan 0.000 0.459 10 V N -1.443 118.550 119.914 0.132 0.000 2.962 10 V HA 0.897 5.017 4.120 0.001 0.000 0.313 10 V C -0.692 175.503 176.094 0.167 0.000 1.099 10 V CA -0.659 61.714 62.300 0.122 0.000 0.971 10 V CB 1.552 33.431 31.823 0.093 0.000 1.028 10 V HN 1.196 nan 8.190 nan 0.000 0.430 11 E N 2.063 122.361 120.200 0.163 0.000 2.288 11 E HA 0.769 5.119 4.350 0.001 0.000 0.268 11 E C -1.642 175.123 176.600 0.275 0.000 0.885 11 E CA -0.823 55.693 56.400 0.195 0.000 0.767 11 E CB 2.485 32.233 29.700 0.080 0.000 1.220 11 E HN 0.811 nan 8.360 nan 0.000 0.427 12 F N -0.138 119.840 119.950 0.045 0.000 2.629 12 F HA 0.735 5.262 4.527 0.001 0.000 0.316 12 F C -0.499 175.320 175.800 0.032 0.000 1.081 12 F CA -0.758 57.267 58.000 0.042 0.000 0.954 12 F CB 1.583 40.626 39.000 0.071 0.000 1.337 12 F HN 0.399 nan 8.300 nan 0.000 0.474 13 T N -1.482 113.046 114.554 -0.044 0.000 2.807 13 T HA 0.341 4.691 4.350 0.001 0.000 0.277 13 T C 0.645 175.426 174.700 0.134 0.000 1.006 13 T CA -0.172 61.820 62.100 -0.180 0.000 1.006 13 T CB 0.932 69.694 68.868 -0.177 0.000 1.274 13 T HN 0.951 nan 8.240 nan 0.000 0.569 14 F N 0.309 120.347 119.950 0.148 0.000 2.287 14 F HA 0.147 4.675 4.527 0.001 0.000 0.301 14 F C 2.003 177.885 175.800 0.137 0.000 1.069 14 F CA 1.150 59.267 58.000 0.196 0.000 1.372 14 F CB -1.144 37.931 39.000 0.125 0.000 1.056 14 F HN 0.622 nan 8.300 nan 0.000 0.523 15 G N 0.098 108.344 108.800 -0.924 0.000 2.534 15 G HA2 -0.151 3.809 3.960 0.001 0.000 0.217 15 G HA3 -0.151 3.809 3.960 0.001 0.000 0.217 15 G C 0.054 174.822 174.900 -0.220 0.000 1.128 15 G CA 0.021 44.699 45.100 -0.704 0.000 0.784 15 G HN 0.388 nan 8.290 nan 0.000 0.542 16 N N 1.177 119.843 118.700 -0.056 0.000 2.430 16 N HA 0.268 5.009 4.740 0.001 0.000 0.265 16 N C 0.226 175.754 175.510 0.029 0.000 1.100 16 N CA -0.291 52.773 53.050 0.024 0.000 0.961 16 N CB 1.501 40.071 38.487 0.139 0.000 1.075 16 N HN -0.102 nan 8.380 nan 0.000 0.478 17 D N -0.146 120.246 120.400 -0.013 0.000 2.183 17 D HA -0.054 4.586 4.640 0.001 0.000 0.203 17 D C 0.771 177.042 176.300 -0.048 0.000 0.969 17 D CA 1.274 55.263 54.000 -0.017 0.000 0.842 17 D CB 0.151 40.937 40.800 -0.024 0.000 0.957 17 D HN 0.634 nan 8.370 nan 0.000 0.484 18 T N -2.416 112.091 114.554 -0.078 0.000 2.865 18 T HA 0.615 4.965 4.350 0.001 0.000 0.294 18 T C -0.378 174.207 174.700 -0.191 0.000 1.119 18 T CA -0.955 61.062 62.100 -0.138 0.000 1.007 18 T CB 2.224 71.016 68.868 -0.127 0.000 1.225 18 T HN -0.097 nan 8.240 nan 0.000 0.515 19 V N -1.397 118.347 119.914 -0.283 0.000 2.914 19 V HA 0.949 5.070 4.120 0.001 0.000 0.314 19 V C -1.057 174.859 176.094 -0.297 0.000 1.084 19 V CA -0.996 61.103 62.300 -0.335 0.000 0.963 19 V CB 1.695 33.159 31.823 -0.598 0.000 1.025 19 V HN 0.923 nan 8.190 nan 0.000 0.432 20 V N 4.047 123.814 119.914 -0.244 0.000 2.540 20 V HA 0.542 4.662 4.120 0.001 0.000 0.302 20 V C -0.298 175.659 176.094 -0.230 0.000 1.035 20 V CA -0.359 61.800 62.300 -0.235 0.000 0.873 20 V CB 1.664 33.407 31.823 -0.134 0.000 0.992 20 V HN 0.817 nan 8.190 nan 0.000 0.428 21 I N 7.314 127.687 120.570 -0.329 0.000 2.328 21 I HA 0.364 4.535 4.170 0.001 0.000 0.287 21 I C -2.267 173.814 176.117 -0.060 0.000 1.012 21 I CA -1.939 59.218 61.300 -0.239 0.000 1.195 21 I CB 2.033 39.748 38.000 -0.475 0.000 1.350 21 I HN 0.400 nan 8.210 nan 0.000 0.464 22 P HA 0.057 nan 4.420 nan 0.000 0.275 22 P C -0.824 176.572 177.300 0.160 0.000 1.227 22 P CA -0.280 62.884 63.100 0.106 0.000 0.781 22 P CB 1.491 33.376 31.700 0.308 0.000 0.906 23 c N 5.095 123.620 118.600 -0.124 0.000 2.727 23 c HA 0.628 5.198 4.570 0.001 0.000 0.369 23 c C -1.660 172.242 174.090 -0.314 0.000 1.067 23 c CA -0.463 55.860 56.329 -0.010 0.000 1.273 23 c CB -0.974 41.594 42.510 0.095 0.000 1.778 23 c HN 0.428 nan 8.230 nan 0.000 0.467 24 F N 5.317 125.404 119.950 0.229 0.000 2.499 24 F HA 0.485 5.013 4.527 0.001 0.000 0.333 24 F C 0.199 175.995 175.800 -0.008 0.000 1.138 24 F CA -0.647 57.415 58.000 0.103 0.000 0.945 24 F CB 1.804 40.849 39.000 0.075 0.000 1.181 24 F HN 0.309 nan 8.300 nan 0.000 0.435 25 V N 2.469 122.357 119.914 -0.043 0.000 2.498 25 V HA 0.166 4.286 4.120 0.001 0.000 0.279 25 V C 0.949 176.968 176.094 -0.124 0.000 1.048 25 V CA 0.097 62.190 62.300 -0.345 0.000 0.967 25 V CB 1.322 32.895 31.823 -0.416 0.000 0.988 25 V HN 0.943 nan 8.190 nan 0.000 0.473 26 T N -0.375 114.096 114.554 -0.139 0.000 3.044 26 T HA 0.011 4.362 4.350 0.001 0.000 0.250 26 T C 0.798 175.463 174.700 -0.058 0.000 1.081 26 T CA 0.434 62.501 62.100 -0.056 0.000 1.040 26 T CB -0.194 68.656 68.868 -0.029 0.000 0.962 26 T HN 0.676 nan 8.240 nan 0.000 0.506 27 N N 0.226 118.872 118.700 -0.091 0.000 2.433 27 N HA 0.284 5.025 4.740 0.001 0.000 0.270 27 N C -0.411 175.062 175.510 -0.061 0.000 1.354 27 N CA -0.579 52.434 53.050 -0.063 0.000 0.889 27 N CB -0.183 38.272 38.487 -0.054 0.000 1.285 27 N HN 0.238 nan 8.380 nan 0.000 0.503 28 M N 1.074 120.636 119.600 -0.063 0.000 2.248 28 M HA 0.082 4.563 4.480 0.001 0.000 0.345 28 M C 0.377 176.665 176.300 -0.019 0.000 1.243 28 M CA 0.967 56.241 55.300 -0.043 0.000 1.090 28 M CB 0.443 33.023 32.600 -0.033 0.000 1.683 28 M HN 0.210 nan 8.290 nan 0.000 0.450 29 E N 2.916 123.110 120.200 -0.010 0.000 2.876 29 E HA 0.306 4.657 4.350 0.001 0.000 0.208 29 E C -0.651 175.953 176.600 0.007 0.000 0.981 29 E CA -0.391 56.008 56.400 -0.002 0.000 1.174 29 E CB 0.565 30.262 29.700 -0.003 0.000 1.047 29 E HN 0.775 nan 8.360 nan 0.000 0.477 30 A N 1.988 124.816 122.820 0.013 0.000 2.488 30 A HA 0.011 4.332 4.320 0.001 0.000 0.249 30 A C 1.210 178.808 177.584 0.024 0.000 1.083 30 A CA -0.010 52.041 52.037 0.024 0.000 0.768 30 A CB 0.315 19.337 19.000 0.037 0.000 1.017 30 A HN 0.332 nan 8.150 nan 0.000 0.496 31 Q N 1.812 121.627 119.800 0.025 0.000 2.376 31 Q HA 0.078 4.419 4.340 0.001 0.000 0.206 31 Q C 0.234 176.251 176.000 0.029 0.000 0.921 31 Q CA 0.538 56.355 55.803 0.023 0.000 0.911 31 Q CB 0.265 29.014 28.738 0.018 0.000 1.032 31 Q HN 0.684 nan 8.270 nan 0.000 0.510 32 N N -0.142 118.581 118.700 0.039 0.000 2.405 32 N HA 0.036 4.777 4.740 0.001 0.000 0.274 32 N C -0.002 175.552 175.510 0.074 0.000 1.170 32 N CA 0.431 53.511 53.050 0.050 0.000 0.848 32 N CB 2.042 40.554 38.487 0.042 0.000 1.629 32 N HN 0.129 nan 8.380 nan 0.000 0.481 33 T N -1.990 112.625 114.554 0.102 0.000 3.051 33 T HA -0.126 4.224 4.350 0.001 0.000 0.269 33 T C 1.716 176.518 174.700 0.169 0.000 1.127 33 T CA 1.850 64.056 62.100 0.177 0.000 1.107 33 T CB -0.698 68.324 68.868 0.258 0.000 0.898 33 T HN 0.668 nan 8.240 nan 0.000 0.517 34 T N 0.661 115.273 114.554 0.096 0.000 2.849 34 T HA -0.093 4.257 4.350 0.001 0.000 0.270 34 T C 1.599 176.328 174.700 0.048 0.000 1.066 34 T CA 1.203 63.331 62.100 0.046 0.000 1.130 34 T CB -0.523 68.363 68.868 0.031 0.000 0.864 34 T HN 0.585 nan 8.240 nan 0.000 0.481 35 E N 0.489 120.729 120.200 0.066 0.000 2.502 35 E HA 0.180 4.531 4.350 0.001 0.000 0.194 35 E C -0.155 176.498 176.600 0.089 0.000 1.062 35 E CA -0.093 56.345 56.400 0.063 0.000 0.867 35 E CB 0.327 30.059 29.700 0.052 0.000 0.888 35 E HN 0.393 nan 8.360 nan 0.000 0.510 36 V N 0.690 120.679 119.914 0.126 0.000 2.628 36 V HA 0.329 4.450 4.120 0.001 0.000 0.306 36 V C -0.994 175.228 176.094 0.213 0.000 1.045 36 V CA -0.926 61.478 62.300 0.175 0.000 0.905 36 V CB 1.327 33.274 31.823 0.207 0.000 0.997 36 V HN 0.020 nan 8.190 nan 0.000 0.436 37 Y N 2.358 122.716 120.300 0.097 0.000 2.477 37 Y HA 0.761 5.312 4.550 0.001 0.000 0.347 37 Y C -0.704 175.283 175.900 0.145 0.000 0.981 37 Y CA -0.610 57.541 58.100 0.085 0.000 1.033 37 Y CB 2.218 40.686 38.460 0.014 0.000 1.245 37 Y HN 0.415 nan 8.280 nan 0.000 0.455 38 V N 5.372 125.377 119.914 0.151 0.000 2.709 38 V HA 0.515 4.635 4.120 0.001 0.000 0.308 38 V C -1.149 175.075 176.094 0.217 0.000 1.062 38 V CA -1.172 61.263 62.300 0.225 0.000 0.901 38 V CB 2.044 34.047 31.823 0.299 0.000 1.003 38 V HN 0.650 nan 8.190 nan 0.000 0.425 39 K N 3.191 123.702 120.400 0.184 0.000 2.443 39 K HA 0.498 4.819 4.320 0.001 0.000 0.252 39 K C -1.828 174.819 176.600 0.079 0.000 0.933 39 K CA -0.488 55.913 56.287 0.189 0.000 0.792 39 K CB 2.498 35.097 32.500 0.166 0.000 1.185 39 K HN 0.576 nan 8.250 nan 0.000 0.425 40 W N 2.692 124.098 121.300 0.177 0.000 2.429 40 W HA 0.375 5.035 4.660 0.001 0.000 0.314 40 W C -0.151 176.422 176.519 0.090 0.000 1.062 40 W CA -0.480 56.950 57.345 0.142 0.000 1.211 40 W CB 1.411 30.963 29.460 0.153 0.000 1.305 40 W HN 0.217 nan 8.180 nan 0.000 0.476 41 K N 3.125 123.702 120.400 0.296 0.000 2.316 41 K HA 0.678 4.999 4.320 0.001 0.000 0.251 41 K C -1.623 175.053 176.600 0.128 0.000 0.934 41 K CA -1.102 55.271 56.287 0.142 0.000 0.802 41 K CB 2.519 35.049 32.500 0.051 0.000 1.171 41 K HN 0.293 nan 8.250 nan 0.000 0.426 42 F N 2.112 121.953 119.950 -0.182 0.000 2.573 42 F HA 0.236 4.764 4.527 0.002 0.000 0.316 42 F C -0.588 175.115 175.800 -0.162 0.000 1.148 42 F CA -0.666 57.137 58.000 -0.329 0.000 0.940 42 F CB 1.239 39.900 39.000 -0.566 0.000 1.214 42 F HN 0.571 nan 8.300 nan 0.000 0.448 43 K N 4.596 124.577 120.400 -0.699 0.000 3.071 43 K HA -0.204 4.117 4.320 0.001 0.000 0.262 43 K C 0.901 177.381 176.600 -0.200 0.000 0.977 43 K CA 0.952 56.959 56.287 -0.466 0.000 0.721 43 K CB -1.648 30.532 32.500 -0.532 0.000 1.293 43 K HN 1.450 nan 8.250 nan 0.000 0.475 44 G N -0.230 108.485 108.800 -0.141 0.000 2.162 44 G HA2 -0.362 3.598 3.960 0.001 0.000 0.260 44 G HA3 -0.362 3.598 3.960 0.001 0.000 0.260 44 G C -0.040 174.839 174.900 -0.035 0.000 0.976 44 G CA 0.746 45.802 45.100 -0.072 0.000 0.655 44 G HN 0.435 nan 8.290 nan 0.000 0.533 45 R N 0.201 120.686 120.500 -0.024 0.000 2.532 45 R HA 0.477 4.817 4.340 0.001 0.000 0.295 45 R C -1.190 175.113 176.300 0.006 0.000 0.968 45 R CA -0.977 55.126 56.100 0.004 0.000 0.916 45 R CB 0.946 31.265 30.300 0.031 0.000 1.124 45 R HN 0.027 nan 8.270 nan 0.000 0.463 46 D N 3.033 123.442 120.400 0.015 0.000 2.359 46 D HA 0.040 4.681 4.640 0.001 0.000 0.250 46 D C 0.973 177.267 176.300 -0.010 0.000 1.264 46 D CA 0.033 54.052 54.000 0.031 0.000 0.911 46 D CB 0.690 41.516 40.800 0.044 0.000 1.056 46 D HN 0.438 nan 8.370 nan 0.000 0.499 47 I N 0.194 120.726 120.570 -0.064 0.000 3.603 47 I HA 0.209 4.380 4.170 0.001 0.000 0.297 47 I C -0.173 175.921 176.117 -0.038 0.000 1.269 47 I CA 0.026 61.166 61.300 -0.266 0.000 1.361 47 I CB -0.317 37.060 38.000 -1.039 0.000 1.063 47 I HN 0.137 nan 8.210 nan 0.000 0.448 48 Y N 1.228 121.527 120.300 -0.001 0.000 2.442 48 Y HA 0.604 5.154 4.550 0.001 0.000 0.330 48 Y C -0.923 175.057 175.900 0.134 0.000 1.100 48 Y CA -0.680 57.459 58.100 0.065 0.000 1.034 48 Y CB 1.329 39.823 38.460 0.057 0.000 1.285 48 Y HN 0.146 nan 8.280 nan 0.000 0.440 49 T N 3.104 117.247 114.554 -0.685 0.000 2.900 49 T HA 0.628 4.979 4.350 0.001 0.000 0.295 49 T C -1.765 172.509 174.700 -0.710 0.000 1.044 49 T CA -0.602 61.209 62.100 -0.481 0.000 0.995 49 T CB 1.679 70.429 68.868 -0.196 0.000 1.072 49 T HN 0.555 nan 8.240 nan 0.000 0.473 50 F N 2.716 122.340 119.950 -0.542 0.000 2.460 50 F HA 0.526 5.054 4.527 0.001 0.000 0.341 50 F C -0.931 174.455 175.800 -0.690 0.000 1.130 50 F CA -1.115 56.642 58.000 -0.405 0.000 0.962 50 F CB 1.562 40.545 39.000 -0.029 0.000 1.171 50 F HN 0.686 nan 8.300 nan 0.000 0.436 51 D N 4.308 124.017 120.400 -1.151 0.000 2.443 51 D HA 0.266 4.907 4.640 0.001 0.000 0.221 51 D C 1.167 176.828 176.300 -1.066 0.000 1.097 51 D CA 0.033 53.434 54.000 -0.999 0.000 0.865 51 D CB 1.536 42.071 40.800 -0.440 0.000 1.034 51 D HN 0.777 nan 8.370 nan 0.000 0.511 52 G N 2.909 111.144 108.800 -0.942 0.000 2.422 52 G HA2 -0.224 3.737 3.960 0.001 0.000 0.218 52 G HA3 -0.224 3.737 3.960 0.001 0.000 0.218 52 G C 1.391 176.134 174.900 -0.262 0.000 1.146 52 G CA 0.833 45.563 45.100 -0.617 0.000 0.769 52 G HN 0.586 nan 8.290 nan 0.000 0.547 53 A N 0.210 122.932 122.820 -0.162 0.000 2.019 53 A HA 0.169 4.490 4.320 0.001 0.000 0.219 53 A C 2.181 179.713 177.584 -0.086 0.000 1.164 53 A CA 1.062 53.055 52.037 -0.073 0.000 0.644 53 A CB -0.202 18.783 19.000 -0.025 0.000 0.805 53 A HN 0.382 nan 8.150 nan 0.000 0.449 54 L N -1.856 119.280 121.223 -0.145 0.000 2.693 54 L HA 0.165 4.506 4.340 0.001 0.000 0.235 54 L C 0.605 177.402 176.870 -0.121 0.000 1.127 54 L CA 0.066 54.838 54.840 -0.113 0.000 0.914 54 L CB -0.166 41.831 42.059 -0.105 0.000 1.193 54 L HN 0.424 nan 8.230 nan 0.000 0.502 55 N N 2.074 120.662 118.700 -0.187 0.000 2.714 55 N HA -0.252 4.489 4.740 0.001 0.000 0.252 55 N C -0.110 175.377 175.510 -0.038 0.000 1.014 55 N CA 0.821 53.825 53.050 -0.076 0.000 0.735 55 N CB -0.664 37.859 38.487 0.059 0.000 0.924 55 N HN 0.390 nan 8.380 nan 0.000 0.540 56 K N 0.518 120.787 120.400 -0.219 0.000 2.450 56 K HA 0.468 4.789 4.320 0.001 0.000 0.257 56 K C -0.991 175.539 176.600 -0.116 0.000 0.953 56 K CA -0.593 55.623 56.287 -0.119 0.000 0.844 56 K CB 0.856 33.270 32.500 -0.142 0.000 1.103 56 K HN 0.115 nan 8.250 nan 0.000 0.429 57 S N 1.733 117.448 115.700 0.025 0.000 2.541 57 S HA 0.454 4.925 4.470 0.001 0.000 0.283 57 S C -0.869 173.654 174.600 -0.129 0.000 1.196 57 S CA -0.483 57.692 58.200 -0.041 0.000 1.062 57 S CB 1.721 65.013 63.200 0.153 0.000 1.009 57 S HN 0.592 nan 8.310 nan 0.000 0.502 58 T N 2.214 116.601 114.554 -0.278 0.000 2.928 58 T HA 0.580 4.931 4.350 0.001 0.000 0.296 58 T C -0.597 174.009 174.700 -0.156 0.000 1.000 58 T CA -0.681 61.321 62.100 -0.163 0.000 0.989 58 T CB 1.189 69.979 68.868 -0.130 0.000 1.005 58 T HN 0.562 nan 8.240 nan 0.000 0.442 59 V N 1.379 121.279 119.914 -0.023 0.000 2.876 59 V HA 0.907 5.028 4.120 0.001 0.000 0.312 59 V C -2.636 173.499 176.094 0.068 0.000 1.085 59 V CA -2.540 59.792 62.300 0.053 0.000 0.945 59 V CB 1.531 33.443 31.823 0.147 0.000 1.017 59 V HN 0.655 nan 8.190 nan 0.000 0.428 60 P HA 0.267 nan 4.420 nan 0.000 0.274 60 P C 0.958 178.336 177.300 0.131 0.000 1.246 60 P CA 0.315 63.483 63.100 0.113 0.000 0.795 60 P CB 1.030 32.816 31.700 0.143 0.000 1.006 61 T N -2.860 111.751 114.554 0.096 0.000 2.962 61 T HA -0.152 4.199 4.350 0.001 0.000 0.270 61 T C 0.976 175.712 174.700 0.060 0.000 1.088 61 T CA 1.259 63.401 62.100 0.070 0.000 1.127 61 T CB -0.776 68.122 68.868 0.049 0.000 0.883 61 T HN 0.500 nan 8.240 nan 0.000 0.493 62 D N 0.004 120.454 120.400 0.083 0.000 2.340 62 D HA 0.005 4.646 4.640 0.001 0.000 0.220 62 D C 0.264 176.420 176.300 -0.240 0.000 1.039 62 D CA -0.186 53.807 54.000 -0.011 0.000 0.866 62 D CB -0.555 40.269 40.800 0.040 0.000 0.913 62 D HN 0.529 nan 8.370 nan 0.000 0.523 63 F N 1.124 121.040 119.950 -0.058 0.000 2.818 63 F HA 0.175 4.703 4.527 0.001 0.000 0.369 63 F C 1.759 177.542 175.800 -0.029 0.000 1.327 63 F CA -0.596 57.355 58.000 -0.083 0.000 1.211 63 F CB 0.708 39.648 39.000 -0.100 0.000 1.036 63 F HN -0.122 nan 8.300 nan 0.000 0.510 64 S N -1.145 114.599 115.700 0.072 0.000 2.442 64 S HA -0.184 4.287 4.470 0.001 0.000 0.236 64 S C 2.054 176.681 174.600 0.045 0.000 1.007 64 S CA 1.408 59.644 58.200 0.060 0.000 0.965 64 S CB -0.437 62.779 63.200 0.027 0.000 0.773 64 S HN 0.415 nan 8.310 nan 0.000 0.504 65 S N 1.103 116.814 115.700 0.018 0.000 2.548 65 S HA 0.540 5.011 4.470 0.001 0.000 0.215 65 S C 0.760 175.344 174.600 -0.026 0.000 0.976 65 S CA -0.027 58.164 58.200 -0.015 0.000 0.908 65 S CB -0.472 62.697 63.200 -0.053 0.000 0.781 65 S HN 0.767 nan 8.310 nan 0.000 0.519 66 A N 2.545 125.381 122.820 0.027 0.000 2.488 66 A HA 0.513 4.834 4.320 0.001 0.000 0.249 66 A C 0.300 177.831 177.584 -0.088 0.000 1.083 66 A CA -0.286 51.726 52.037 -0.042 0.000 0.768 66 A CB 0.063 19.104 19.000 0.068 0.000 1.017 66 A HN 0.750 nan 8.150 nan 0.000 0.496 67 K N 1.675 121.866 120.400 -0.349 0.000 2.579 67 K HA 0.708 5.029 4.320 0.001 0.000 0.284 67 K C -1.120 175.094 176.600 -0.643 0.000 0.990 67 K CA -0.731 55.291 56.287 -0.441 0.000 0.880 67 K CB 1.200 33.597 32.500 -0.172 0.000 1.488 67 K HN 0.861 nan 8.250 nan 0.000 0.425 68 I N -2.589 117.630 120.570 -0.586 0.000 2.957 68 I HA 0.488 4.658 4.170 0.001 0.000 0.310 68 I C -0.792 175.172 176.117 -0.255 0.000 1.063 68 I CA -0.889 60.171 61.300 -0.401 0.000 1.033 68 I CB 2.337 40.129 38.000 -0.345 0.000 1.230 68 I HN 0.781 nan 8.210 nan 0.000 0.447 69 E N 2.334 122.411 120.200 -0.205 0.000 1.963 69 E HA 0.238 4.588 4.350 0.001 0.000 0.274 69 E C 0.453 176.943 176.600 -0.184 0.000 1.061 69 E CA -0.397 55.907 56.400 -0.159 0.000 0.847 69 E CB 1.350 30.982 29.700 -0.113 0.000 1.083 69 E HN 0.652 nan 8.360 nan 0.000 0.402 70 V N 3.267 123.039 119.914 -0.237 0.000 2.469 70 V HA -0.296 3.825 4.120 0.001 0.000 0.251 70 V C 2.220 178.197 176.094 -0.196 0.000 1.064 70 V CA 2.207 64.295 62.300 -0.352 0.000 1.066 70 V CB -0.487 31.057 31.823 -0.466 0.000 0.667 70 V HN 0.717 nan 8.190 nan 0.000 0.461 71 S N -0.399 115.232 115.700 -0.115 0.000 2.442 71 S HA -0.217 4.254 4.470 0.001 0.000 0.236 71 S C 1.714 176.286 174.600 -0.046 0.000 1.007 71 S CA 0.912 59.076 58.200 -0.060 0.000 0.965 71 S CB -0.313 62.863 63.200 -0.040 0.000 0.773 71 S HN 0.604 nan 8.310 nan 0.000 0.504 72 Q N 0.738 120.503 119.800 -0.058 0.000 2.425 72 Q HA 0.324 4.665 4.340 0.001 0.000 0.204 72 Q C 1.990 177.976 176.000 -0.024 0.000 0.933 72 Q CA 0.162 55.949 55.803 -0.028 0.000 0.939 72 Q CB -0.501 28.223 28.738 -0.024 0.000 1.044 72 Q HN 0.551 nan 8.270 nan 0.000 0.513 73 L N 0.143 121.336 121.223 -0.050 0.000 2.079 73 L HA -0.174 4.166 4.340 0.001 0.000 0.210 73 L C 2.070 178.943 176.870 0.005 0.000 1.081 73 L CA 0.986 55.810 54.840 -0.027 0.000 0.752 73 L CB -0.393 41.647 42.059 -0.032 0.000 0.896 73 L HN 0.224 nan 8.230 nan 0.000 0.433 74 L N -0.563 120.665 121.223 0.009 0.000 2.362 74 L HA -0.174 4.167 4.340 0.001 0.000 0.219 74 L C 2.008 178.889 176.870 0.018 0.000 1.134 74 L CA 1.064 55.914 54.840 0.018 0.000 0.807 74 L CB -0.403 41.667 42.059 0.018 0.000 0.927 74 L HN 0.270 nan 8.230 nan 0.000 0.447 75 K N -0.057 120.357 120.400 0.024 0.000 2.444 75 K HA 0.169 4.490 4.320 0.001 0.000 0.193 75 K C 1.241 177.877 176.600 0.059 0.000 1.024 75 K CA 0.562 56.873 56.287 0.040 0.000 1.077 75 K CB 0.415 32.947 32.500 0.054 0.000 0.833 75 K HN 0.340 nan 8.250 nan 0.000 0.517 76 G N 2.202 111.026 108.800 0.040 0.000 2.175 76 G HA2 -0.226 3.735 3.960 0.001 0.000 0.244 76 G HA3 -0.226 3.735 3.960 0.001 0.000 0.244 76 G C -0.504 174.426 174.900 0.049 0.000 0.982 76 G CA 0.029 45.149 45.100 0.033 0.000 0.641 76 G HN 0.374 nan 8.290 nan 0.000 0.527 77 D N 0.624 121.045 120.400 0.036 0.000 2.313 77 D HA 0.677 5.318 4.640 0.001 0.000 0.239 77 D C 0.705 176.918 176.300 -0.146 0.000 1.142 77 D CA 0.359 54.283 54.000 -0.126 0.000 0.847 77 D CB 0.862 41.666 40.800 0.007 0.000 1.082 77 D HN 0.625 nan 8.370 nan 0.000 0.480 78 A N 2.987 125.701 122.820 -0.177 0.000 2.616 78 A HA 0.249 4.569 4.320 0.001 0.000 0.294 78 A C 0.468 178.125 177.584 0.122 0.000 1.091 78 A CA -0.462 51.571 52.037 -0.007 0.000 0.971 78 A CB 0.028 19.064 19.000 0.060 0.000 1.222 78 A HN 0.388 nan 8.150 nan 0.000 0.521 79 S N 0.403 116.044 115.700 -0.098 0.000 2.546 79 S HA 0.254 4.724 4.470 0.001 0.000 0.290 79 S C -0.062 174.408 174.600 -0.217 0.000 1.290 79 S CA 0.065 58.211 58.200 -0.089 0.000 1.069 79 S CB 0.577 63.629 63.200 -0.247 0.000 0.846 79 S HN 0.498 nan 8.310 nan 0.000 0.495 80 L N 4.150 125.045 121.223 -0.547 0.000 2.326 80 L HA 0.402 4.742 4.340 0.001 0.000 0.278 80 L C -0.268 176.218 176.870 -0.638 0.000 1.092 80 L CA 0.393 54.666 54.840 -0.945 0.000 0.810 80 L CB 0.464 41.404 42.059 -1.865 0.000 1.153 80 L HN 0.531 nan 8.230 nan 0.000 0.439 81 K N 7.002 127.090 120.400 -0.521 0.000 2.270 81 K HA 0.723 5.044 4.320 0.001 0.000 0.255 81 K C -0.841 175.550 176.600 -0.349 0.000 0.936 81 K CA -0.541 55.520 56.287 -0.377 0.000 0.809 81 K CB 1.950 34.285 32.500 -0.274 0.000 1.131 81 K HN 0.721 nan 8.250 nan 0.000 0.427 82 M N -0.651 118.762 119.600 -0.311 0.000 2.622 82 M HA 0.411 4.892 4.480 0.001 0.000 0.276 82 M C -1.477 174.696 176.300 -0.212 0.000 1.265 82 M CA -1.119 54.040 55.300 -0.235 0.000 0.850 82 M CB 1.789 34.262 32.600 -0.212 0.000 1.720 82 M HN 0.482 nan 8.290 nan 0.000 0.465 83 D N 1.004 121.310 120.400 -0.157 0.000 2.358 83 D HA 0.174 4.814 4.640 0.001 0.000 0.244 83 D C 0.718 176.929 176.300 -0.148 0.000 1.163 83 D CA -0.363 53.558 54.000 -0.131 0.000 0.945 83 D CB 0.907 41.654 40.800 -0.087 0.000 1.152 83 D HN 0.846 nan 8.370 nan 0.000 0.451 84 K N -0.035 120.301 120.400 -0.106 0.000 2.209 84 K HA -0.184 4.137 4.320 0.001 0.000 0.204 84 K C 1.629 178.199 176.600 -0.049 0.000 1.048 84 K CA 1.424 57.669 56.287 -0.070 0.000 0.940 84 K CB -0.368 32.150 32.500 0.029 0.000 0.729 84 K HN 0.410 nan 8.250 nan 0.000 0.451 85 S N 1.635 117.299 115.700 -0.060 0.000 2.345 85 S HA -0.171 4.300 4.470 0.001 0.000 0.220 85 S C 1.544 176.088 174.600 -0.093 0.000 1.031 85 S CA 1.273 59.433 58.200 -0.066 0.000 0.996 85 S CB -0.438 62.727 63.200 -0.058 0.000 0.882 85 S HN 0.254 nan 8.310 nan 0.000 0.445 86 D N 2.376 122.710 120.400 -0.110 0.000 2.178 86 D HA 0.092 4.733 4.640 0.001 0.000 0.201 86 D C 2.169 178.429 176.300 -0.068 0.000 0.980 86 D CA 1.325 55.244 54.000 -0.135 0.000 0.842 86 D CB -0.565 40.107 40.800 -0.214 0.000 0.948 86 D HN 0.566 nan 8.370 nan 0.000 0.472 87 A N 0.443 123.189 122.820 -0.124 0.000 1.854 87 A HA -0.076 4.245 4.320 0.001 0.000 0.214 87 A C 2.365 179.992 177.584 0.072 0.000 1.192 87 A CA 0.907 52.855 52.037 -0.149 0.000 0.611 87 A CB -0.832 17.846 19.000 -0.537 0.000 0.832 87 A HN 0.161 nan 8.150 nan 0.000 0.442 88 V N 1.183 121.141 119.914 0.074 0.000 2.594 88 V HA -0.160 3.961 4.120 0.001 0.000 0.253 88 V C 2.489 178.502 176.094 -0.137 0.000 1.069 88 V CA 2.595 64.875 62.300 -0.034 0.000 1.082 88 V CB -0.326 31.348 31.823 -0.249 0.000 0.680 88 V HN 0.763 nan 8.190 nan 0.000 0.469 89 S N -1.893 113.688 115.700 -0.199 0.000 2.575 89 S HA 0.085 4.555 4.470 0.001 0.000 0.215 89 S C 0.730 175.005 174.600 -0.541 0.000 0.966 89 S CA 0.166 58.144 58.200 -0.370 0.000 0.911 89 S CB -0.259 62.645 63.200 -0.493 0.000 0.780 89 S HN 0.803 nan 8.310 nan 0.000 0.514 90 H N 2.170 121.216 119.070 -0.039 0.000 2.624 90 H HA 0.318 4.874 4.556 0.001 0.000 0.233 90 H C -0.020 175.348 175.328 0.066 0.000 1.376 90 H CA -0.254 55.744 56.048 -0.083 0.000 1.137 90 H CB 0.294 29.836 29.762 -0.367 0.000 1.867 90 H HN 0.398 nan 8.280 nan 0.000 0.547 91 T N -1.435 113.313 114.554 0.323 0.000 2.899 91 T HA 0.661 5.012 4.350 0.001 0.000 0.295 91 T C 1.013 176.042 174.700 0.550 0.000 1.033 91 T CA 0.148 62.508 62.100 0.434 0.000 1.084 91 T CB 1.838 70.918 68.868 0.353 0.000 0.979 91 T HN 0.613 nan 8.240 nan 0.000 0.532 92 G N 1.582 110.709 108.800 0.545 0.000 2.278 92 G HA2 0.050 4.010 3.960 0.001 0.000 0.265 92 G HA3 0.050 4.010 3.960 0.001 0.000 0.265 92 G C -1.518 173.655 174.900 0.455 0.000 1.329 92 G CA -1.057 44.315 45.100 0.453 0.000 1.017 92 G HN 0.861 nan 8.290 nan 0.000 0.472 93 N N 0.413 119.261 118.700 0.246 0.000 2.419 93 N HA 0.507 5.248 4.740 0.001 0.000 0.264 93 N C -1.312 174.301 175.510 0.171 0.000 1.031 93 N CA 0.207 53.385 53.050 0.214 0.000 0.951 93 N CB 1.084 39.623 38.487 0.087 0.000 1.101 93 N HN 0.384 nan 8.380 nan 0.000 0.488 94 Y N 0.330 120.816 120.300 0.309 0.000 2.360 94 Y HA 0.252 4.803 4.550 0.002 0.000 0.337 94 Y C 0.666 176.712 175.900 0.245 0.000 1.039 94 Y CA -0.510 57.813 58.100 0.372 0.000 1.109 94 Y CB 1.705 40.441 38.460 0.461 0.000 1.201 94 Y HN 0.233 nan 8.280 nan 0.000 0.458 95 T N 2.800 117.512 114.554 0.264 0.000 2.771 95 T HA 0.219 4.570 4.350 0.001 0.000 0.281 95 T C -0.974 173.576 174.700 -0.251 0.000 0.982 95 T CA -0.487 61.610 62.100 -0.005 0.000 0.978 95 T CB 0.531 69.371 68.868 -0.047 0.000 0.930 95 T HN 0.736 nan 8.240 nan 0.000 0.447 96 c N 4.792 123.006 118.600 -0.644 0.000 2.255 96 c HA 0.501 5.072 4.570 0.001 0.000 0.326 96 c C 0.242 173.969 174.090 -0.605 0.000 1.258 96 c CA -0.583 55.055 56.329 -1.151 0.000 1.676 96 c CB -0.992 40.653 42.510 -1.442 0.000 2.314 96 c HN 0.954 nan 8.230 nan 0.000 0.509 97 E N 4.803 124.769 120.200 -0.390 0.000 2.145 97 E HA 0.614 4.965 4.350 0.001 0.000 0.270 97 E C -1.356 175.252 176.600 0.014 0.000 0.906 97 E CA -0.329 55.991 56.400 -0.134 0.000 0.761 97 E CB 1.568 31.228 29.700 -0.066 0.000 1.116 97 E HN 0.646 nan 8.360 nan 0.000 0.408 98 V N 3.328 123.337 119.914 0.158 0.000 2.680 98 V HA 0.477 4.598 4.120 0.001 0.000 0.309 98 V C -0.260 175.924 176.094 0.151 0.000 1.052 98 V CA -0.686 61.719 62.300 0.175 0.000 0.908 98 V CB 2.101 34.027 31.823 0.171 0.000 1.001 98 V HN 0.720 nan 8.190 nan 0.000 0.431 99 T N 3.423 118.065 114.554 0.146 0.000 2.861 99 T HA 0.536 4.886 4.350 0.001 0.000 0.287 99 T C -0.848 173.913 174.700 0.100 0.000 1.003 99 T CA -0.538 61.626 62.100 0.106 0.000 0.977 99 T CB 1.853 70.775 68.868 0.089 0.000 0.996 99 T HN 0.812 nan 8.240 nan 0.000 0.448 100 E N 4.306 124.543 120.200 0.060 0.000 2.283 100 E HA 0.476 4.826 4.350 0.001 0.000 0.258 100 E C 0.351 176.971 176.600 0.034 0.000 0.893 100 E CA -0.510 55.921 56.400 0.051 0.000 0.798 100 E CB 0.675 30.394 29.700 0.031 0.000 1.242 100 E HN 0.723 nan 8.360 nan 0.000 0.414 101 L N 1.818 123.063 121.223 0.037 0.000 4.782 101 L HA -0.447 3.894 4.340 0.001 0.000 0.053 101 L C 1.378 178.256 176.870 0.012 0.000 3.426 101 L CA 2.195 57.048 54.840 0.022 0.000 1.357 101 L CB -1.637 40.432 42.059 0.016 0.000 3.081 101 L HN 0.617 nan 8.230 nan 0.000 0.912 102 T N -0.030 114.528 114.554 0.007 0.000 3.014 102 T HA 0.140 4.490 4.350 0.001 0.000 0.250 102 T C 0.682 175.384 174.700 0.004 0.000 1.060 102 T CA 0.079 62.179 62.100 0.000 0.000 1.040 102 T CB -0.005 68.861 68.868 -0.003 0.000 0.971 102 T HN 0.175 nan 8.240 nan 0.000 0.497 103 R N 2.703 123.208 120.500 0.009 0.000 2.491 103 R HA 0.366 4.707 4.340 0.001 0.000 0.283 103 R C 0.233 176.547 176.300 0.025 0.000 1.072 103 R CA 0.129 56.236 56.100 0.013 0.000 1.048 103 R CB 0.484 30.787 30.300 0.006 0.000 0.983 103 R HN 0.563 nan 8.270 nan 0.000 0.450 104 E N 0.597 120.818 120.200 0.036 0.000 2.416 104 E HA 0.759 5.109 4.350 0.001 0.000 0.273 104 E C -0.795 175.869 176.600 0.107 0.000 0.935 104 E CA -1.245 55.192 56.400 0.062 0.000 0.784 104 E CB 2.235 31.958 29.700 0.038 0.000 1.301 104 E HN 0.613 nan 8.360 nan 0.000 0.454 105 G N 0.267 109.177 108.800 0.185 0.000 2.547 105 G HA2 0.484 4.444 3.960 0.001 0.000 0.291 105 G HA3 0.484 4.444 3.960 0.001 0.000 0.291 105 G C -1.788 173.241 174.900 0.216 0.000 1.471 105 G CA -0.526 44.755 45.100 0.301 0.000 0.798 105 G HN 0.813 nan 8.290 nan 0.000 0.504 106 E N -1.474 118.668 120.200 -0.096 0.000 2.433 106 E HA 0.767 5.118 4.350 0.001 0.000 0.278 106 E C -1.547 174.564 176.600 -0.815 0.000 0.976 106 E CA -0.937 55.156 56.400 -0.512 0.000 0.793 106 E CB 2.472 32.016 29.700 -0.260 0.000 1.311 106 E HN 0.559 nan 8.360 nan 0.000 0.460 107 T N 0.675 114.713 114.554 -0.860 0.000 2.868 107 T HA 0.565 4.916 4.350 0.001 0.000 0.306 107 T C -1.442 173.071 174.700 -0.311 0.000 1.224 107 T CA -0.622 61.131 62.100 -0.579 0.000 1.012 107 T CB 1.064 69.515 68.868 -0.696 0.000 1.221 107 T HN 0.480 nan 8.240 nan 0.000 0.499 108 I N 3.443 123.931 120.570 -0.137 0.000 2.530 108 I HA 0.588 4.759 4.170 0.001 0.000 0.297 108 I C -1.087 175.071 176.117 0.068 0.000 1.011 108 I CA -1.029 60.263 61.300 -0.014 0.000 1.107 108 I CB 1.955 39.956 38.000 0.001 0.000 1.285 108 I HN 0.486 nan 8.210 nan 0.000 0.436 109 I N 4.345 125.019 120.570 0.174 0.000 2.533 109 I HA 0.264 4.435 4.170 0.001 0.000 0.290 109 I C -0.228 176.050 176.117 0.267 0.000 1.056 109 I CA -0.414 61.011 61.300 0.208 0.000 1.057 109 I CB 1.990 40.138 38.000 0.246 0.000 1.240 109 I HN 0.508 nan 8.210 nan 0.000 0.423 110 E N 5.035 125.366 120.200 0.218 0.000 2.194 110 E HA 0.377 4.728 4.350 0.001 0.000 0.284 110 E C -1.220 175.541 176.600 0.268 0.000 1.035 110 E CA -0.807 55.745 56.400 0.252 0.000 0.836 110 E CB 1.100 30.912 29.700 0.186 0.000 1.070 110 E HN 0.493 nan 8.360 nan 0.000 0.401 111 L N 5.337 126.776 121.223 0.360 0.000 2.260 111 L HA 0.314 4.655 4.340 0.001 0.000 0.289 111 L C -1.054 176.043 176.870 0.378 0.000 1.057 111 L CA 0.129 55.167 54.840 0.329 0.000 0.811 111 L CB 0.450 42.683 42.059 0.289 0.000 1.184 111 L HN 0.409 nan 8.230 nan 0.000 0.429 112 K N 4.990 125.595 120.400 0.341 0.000 2.221 112 K HA 0.320 4.640 4.320 0.001 0.000 0.258 112 K C -1.619 175.098 176.600 0.194 0.000 0.944 112 K CA -0.707 55.732 56.287 0.254 0.000 0.823 112 K CB 1.964 34.554 32.500 0.150 0.000 1.113 112 K HN 0.463 nan 8.250 nan 0.000 0.431 113 Y N 2.710 122.944 120.300 -0.111 0.000 2.331 113 Y HA 0.289 4.839 4.550 0.001 0.000 0.338 113 Y C -0.511 175.224 175.900 -0.275 0.000 0.976 113 Y CA -0.939 56.843 58.100 -0.529 0.000 1.137 113 Y CB 1.001 39.115 38.460 -0.577 0.000 1.172 113 Y HN 0.476 nan 8.280 nan 0.000 0.478 114 R N 5.604 125.633 120.500 -0.785 0.000 2.255 114 R HA 0.580 4.920 4.340 0.001 0.000 0.326 114 R C -1.629 174.182 176.300 -0.814 0.000 0.986 114 R CA -0.591 55.168 56.100 -0.568 0.000 0.847 114 R CB 0.742 30.858 30.300 -0.306 0.000 1.111 114 R HN 0.614 nan 8.270 nan 0.000 0.452 115 V N 5.975 125.578 119.914 -0.518 0.000 2.488 115 V HA 0.177 4.297 4.120 0.001 0.000 0.277 115 V C 0.346 176.336 176.094 -0.173 0.000 1.046 115 V CA -0.227 61.872 62.300 -0.335 0.000 0.986 115 V CB 1.149 32.899 31.823 -0.122 0.000 0.989 115 V HN 0.559 nan 8.190 nan 0.000 0.475 116 V N 0.000 119.858 119.914 -0.094 0.000 2.409 116 V HA 0.000 4.121 4.120 0.001 0.000 0.244 116 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 116 V CB 0.000 31.909 31.823 0.143 0.000 1.184 116 V HN 0.000 nan 8.190 nan 0.000 0.556