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 2vsc_1_B DATA FIRST_RESID 2 DATA SEQUENCE LLFNKTKSVE FTFGNDTVVI PcFVTNMEAQ NTTEVYVKWK FKGRDIYTFD DATA SEQUENCE GALNKSTVPT DFSSAKIEVS QLLKGDASLK MDKSDAVSHT GNYTcEVTEL DATA SEQUENCE TREGETIIEL KYRV 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 0.000 176.833 176.870 -0.062 0.000 1.165 2 L CA 0.000 54.796 54.840 -0.073 0.000 0.813 2 L CB 0.000 41.981 42.059 -0.131 0.000 0.961 3 L N 2.032 123.152 121.223 -0.172 0.000 2.334 3 L HA 0.649 4.988 4.340 -0.002 0.000 0.273 3 L C -1.166 175.571 176.870 -0.222 0.000 1.013 3 L CA -0.442 54.369 54.840 -0.048 0.000 0.816 3 L CB 1.960 44.015 42.059 -0.007 0.000 1.278 3 L HN 0.308 nan 8.230 nan 0.000 0.431 4 F N 0.358 120.327 119.950 0.031 0.000 2.508 4 F HA 0.284 4.809 4.527 -0.002 0.000 0.325 4 F C 0.417 176.255 175.800 0.063 0.000 1.090 4 F CA -0.827 57.205 58.000 0.053 0.000 0.945 4 F CB 1.508 40.530 39.000 0.038 0.000 1.156 4 F HN 0.396 nan 8.300 nan 0.000 0.463 5 N N 3.467 122.317 118.700 0.250 0.000 2.406 5 N HA -0.008 4.731 4.740 -0.002 0.000 0.269 5 N C -0.460 175.192 175.510 0.236 0.000 1.210 5 N CA 0.061 53.224 53.050 0.188 0.000 0.966 5 N CB 0.223 38.785 38.487 0.125 0.000 1.293 5 N HN 0.442 nan 8.380 nan 0.000 0.491 6 K N 2.016 122.524 120.400 0.180 0.000 2.154 6 K HA 0.269 4.588 4.320 -0.002 0.000 0.264 6 K C -0.753 175.920 176.600 0.123 0.000 1.008 6 K CA 0.009 56.383 56.287 0.145 0.000 0.937 6 K CB 0.629 33.185 32.500 0.093 0.000 1.002 6 K HN 0.432 nan 8.250 nan 0.000 0.469 7 T N 3.158 117.784 114.554 0.120 0.000 2.881 7 T HA 0.159 4.508 4.350 -0.002 0.000 0.290 7 T C 0.760 175.516 174.700 0.094 0.000 1.000 7 T CA -0.696 61.468 62.100 0.108 0.000 0.978 7 T CB 1.837 70.784 68.868 0.133 0.000 0.997 7 T HN 0.625 nan 8.240 nan 0.000 0.443 8 K N 2.272 122.720 120.400 0.080 0.000 2.026 8 K HA -0.020 4.299 4.320 -0.002 0.000 0.208 8 K C 0.632 177.289 176.600 0.096 0.000 1.048 8 K CA 1.232 57.564 56.287 0.075 0.000 0.929 8 K CB 0.136 32.673 32.500 0.062 0.000 0.713 8 K HN 0.724 nan 8.250 nan 0.000 0.439 9 S N -1.359 114.402 115.700 0.102 0.000 2.595 9 S HA 0.459 4.928 4.470 -0.002 0.000 0.270 9 S C -0.800 173.868 174.600 0.112 0.000 1.145 9 S CA -0.660 57.612 58.200 0.120 0.000 0.825 9 S CB 1.642 64.911 63.200 0.115 0.000 1.107 9 S HN 0.149 nan 8.310 nan 0.000 0.461 10 V N -1.703 118.286 119.914 0.125 0.000 3.102 10 V HA 0.927 5.045 4.120 -0.002 0.000 0.312 10 V C -0.831 175.354 176.094 0.152 0.000 1.135 10 V CA -0.699 61.670 62.300 0.116 0.000 1.022 10 V CB 1.631 33.511 31.823 0.095 0.000 1.056 10 V HN 1.237 nan 8.190 nan 0.000 0.436 11 E N 1.171 121.462 120.200 0.152 0.000 2.293 11 E HA 0.720 5.069 4.350 -0.002 0.000 0.270 11 E C -1.793 174.951 176.600 0.240 0.000 0.879 11 E CA -0.774 55.727 56.400 0.169 0.000 0.756 11 E CB 2.536 32.288 29.700 0.086 0.000 1.208 11 E HN 0.815 nan 8.360 nan 0.000 0.428 12 F N 0.220 120.185 119.950 0.025 0.000 2.629 12 F HA 0.763 5.289 4.527 -0.002 0.000 0.316 12 F C -0.526 175.294 175.800 0.034 0.000 1.081 12 F CA -0.673 57.334 58.000 0.011 0.000 0.954 12 F CB 1.665 40.661 39.000 -0.007 0.000 1.337 12 F HN 0.375 nan 8.300 nan 0.000 0.474 13 T N -1.286 113.270 114.554 0.004 0.000 2.773 13 T HA 0.348 4.697 4.350 -0.002 0.000 0.278 13 T C 0.579 175.329 174.700 0.084 0.000 1.011 13 T CA -0.224 61.857 62.100 -0.031 0.000 1.014 13 T CB 1.025 69.932 68.868 0.066 0.000 1.293 13 T HN 0.957 nan 8.240 nan 0.000 0.554 14 F N 0.145 120.079 119.950 -0.026 0.000 2.307 14 F HA 0.194 4.719 4.527 -0.002 0.000 0.301 14 F C 2.016 177.847 175.800 0.051 0.000 1.076 14 F CA 0.976 58.990 58.000 0.024 0.000 1.383 14 F CB -0.933 38.066 39.000 -0.002 0.000 1.055 14 F HN 0.629 nan 8.300 nan 0.000 0.526 15 G N 0.327 108.615 108.800 -0.854 0.000 2.471 15 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.219 15 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.219 15 G C 0.081 174.841 174.900 -0.233 0.000 1.125 15 G CA 0.007 44.716 45.100 -0.651 0.000 0.775 15 G HN 0.376 nan 8.290 nan 0.000 0.548 16 N N 1.445 120.103 118.700 -0.070 0.000 2.416 16 N HA 0.232 4.971 4.740 -0.002 0.000 0.265 16 N C 0.226 175.730 175.510 -0.011 0.000 1.195 16 N CA -0.107 52.945 53.050 0.004 0.000 0.943 16 N CB 1.296 39.857 38.487 0.123 0.000 1.115 16 N HN -0.060 nan 8.380 nan 0.000 0.481 17 D N -0.180 120.192 120.400 -0.047 0.000 2.234 17 D HA -0.044 4.595 4.640 -0.002 0.000 0.205 17 D C 0.690 176.950 176.300 -0.068 0.000 0.962 17 D CA 1.161 55.133 54.000 -0.046 0.000 0.855 17 D CB 0.176 40.947 40.800 -0.048 0.000 0.951 17 D HN 0.628 nan 8.370 nan 0.000 0.500 18 T N -2.546 111.954 114.554 -0.091 0.000 2.868 18 T HA 0.601 4.950 4.350 -0.002 0.000 0.306 18 T C -0.562 174.031 174.700 -0.178 0.000 1.224 18 T CA -0.962 61.056 62.100 -0.137 0.000 1.012 18 T CB 2.113 70.912 68.868 -0.116 0.000 1.221 18 T HN -0.102 nan 8.240 nan 0.000 0.499 19 V N -0.926 118.835 119.914 -0.255 0.000 3.001 19 V HA 0.968 5.087 4.120 -0.002 0.000 0.314 19 V C -1.135 174.799 176.094 -0.266 0.000 1.099 19 V CA -0.983 61.145 62.300 -0.287 0.000 0.989 19 V CB 1.747 33.271 31.823 -0.497 0.000 1.040 19 V HN 0.958 nan 8.190 nan 0.000 0.434 20 V N 3.917 123.701 119.914 -0.217 0.000 2.540 20 V HA 0.543 4.662 4.120 -0.002 0.000 0.302 20 V C -0.268 175.699 176.094 -0.213 0.000 1.035 20 V CA -0.406 61.764 62.300 -0.217 0.000 0.873 20 V CB 1.710 33.461 31.823 -0.120 0.000 0.992 20 V HN 0.811 nan 8.190 nan 0.000 0.428 21 I N 6.899 127.282 120.570 -0.312 0.000 2.328 21 I HA 0.362 4.531 4.170 -0.002 0.000 0.287 21 I C -2.312 173.786 176.117 -0.031 0.000 1.012 21 I CA -1.914 59.248 61.300 -0.231 0.000 1.195 21 I CB 2.076 39.773 38.000 -0.506 0.000 1.350 21 I HN 0.387 nan 8.210 nan 0.000 0.464 22 P HA 0.083 nan 4.420 nan 0.000 0.275 22 P C -0.771 176.634 177.300 0.176 0.000 1.228 22 P CA -0.254 62.938 63.100 0.153 0.000 0.786 22 P CB 1.486 33.398 31.700 0.353 0.000 0.927 23 c N 4.932 123.455 118.600 -0.128 0.000 2.817 23 c HA 0.633 5.202 4.570 -0.002 0.000 0.385 23 c C -1.804 172.084 174.090 -0.338 0.000 1.050 23 c CA -0.484 55.832 56.329 -0.021 0.000 1.245 23 c CB -0.930 41.612 42.510 0.053 0.000 1.706 23 c HN 0.434 nan 8.230 nan 0.000 0.488 24 F N 5.290 125.375 119.950 0.225 0.000 2.539 24 F HA 0.496 5.022 4.527 -0.002 0.000 0.328 24 F C 0.156 175.945 175.800 -0.019 0.000 1.148 24 F CA -0.688 57.370 58.000 0.097 0.000 0.940 24 F CB 1.884 40.926 39.000 0.069 0.000 1.194 24 F HN 0.329 nan 8.300 nan 0.000 0.438 25 V N 2.402 122.265 119.914 -0.084 0.000 2.461 25 V HA 0.160 4.279 4.120 -0.002 0.000 0.275 25 V C 0.940 176.945 176.094 -0.148 0.000 1.047 25 V CA -0.001 62.054 62.300 -0.407 0.000 0.955 25 V CB 1.284 32.821 31.823 -0.477 0.000 0.988 25 V HN 0.938 nan 8.190 nan 0.000 0.471 26 T N -0.213 114.253 114.554 -0.147 0.000 3.107 26 T HA 0.017 4.366 4.350 -0.002 0.000 0.249 26 T C 0.759 175.421 174.700 -0.064 0.000 1.096 26 T CA 0.395 62.461 62.100 -0.058 0.000 1.012 26 T CB -0.266 68.586 68.868 -0.027 0.000 0.977 26 T HN 0.684 nan 8.240 nan 0.000 0.527 27 N N 0.585 119.225 118.700 -0.100 0.000 2.517 27 N HA 0.181 4.920 4.740 -0.002 0.000 0.285 27 N C -0.246 175.224 175.510 -0.067 0.000 1.528 27 N CA -0.545 52.464 53.050 -0.069 0.000 0.892 27 N CB -0.143 38.309 38.487 -0.059 0.000 1.356 27 N HN 0.182 nan 8.380 nan 0.000 0.495 28 M N 0.596 120.157 119.600 -0.064 0.000 2.252 28 M HA 0.087 4.566 4.480 -0.002 0.000 0.333 28 M C 0.751 177.038 176.300 -0.022 0.000 1.111 28 M CA 0.806 56.080 55.300 -0.044 0.000 1.140 28 M CB 0.443 33.024 32.600 -0.032 0.000 1.538 28 M HN 0.302 nan 8.290 nan 0.000 0.448 29 E N 0.663 120.856 120.200 -0.012 0.000 2.500 29 E HA 0.234 4.582 4.350 -0.002 0.000 0.217 29 E C 0.073 176.677 176.600 0.007 0.000 0.848 29 E CA -0.180 56.218 56.400 -0.003 0.000 1.217 29 E CB 0.657 30.356 29.700 -0.003 0.000 1.217 29 E HN 0.814 nan 8.360 nan 0.000 0.573 30 A N 1.794 124.622 122.820 0.013 0.000 2.546 30 A HA -0.057 4.262 4.320 -0.002 0.000 0.243 30 A C 0.965 178.563 177.584 0.023 0.000 1.063 30 A CA 0.263 52.315 52.037 0.025 0.000 0.757 30 A CB 0.320 19.345 19.000 0.041 0.000 0.991 30 A HN 0.049 nan 8.150 nan 0.000 0.503 31 Q N 0.799 120.613 119.800 0.024 0.000 2.408 31 Q HA 0.081 4.420 4.340 -0.002 0.000 0.205 31 Q C 0.206 176.222 176.000 0.028 0.000 0.919 31 Q CA 0.539 56.355 55.803 0.022 0.000 0.932 31 Q CB 0.194 28.942 28.738 0.017 0.000 1.058 31 Q HN 0.810 nan 8.270 nan 0.000 0.517 32 N N -0.661 118.063 118.700 0.039 0.000 2.396 32 N HA 0.051 4.790 4.740 -0.002 0.000 0.275 32 N C 0.251 175.808 175.510 0.078 0.000 1.218 32 N CA 0.218 53.299 53.050 0.051 0.000 0.812 32 N CB 1.665 40.179 38.487 0.045 0.000 1.592 32 N HN -0.089 nan 8.380 nan 0.000 0.480 33 T N -1.616 113.005 114.554 0.111 0.000 3.113 33 T HA -0.028 4.321 4.350 -0.002 0.000 0.263 33 T C 1.412 176.220 174.700 0.181 0.000 1.143 33 T CA 1.147 63.365 62.100 0.197 0.000 1.090 33 T CB -0.381 68.674 68.868 0.312 0.000 0.922 33 T HN 0.497 nan 8.240 nan 0.000 0.521 34 T N 2.440 117.056 114.554 0.104 0.000 2.803 34 T HA -0.077 4.271 4.350 -0.002 0.000 0.269 34 T C 1.317 176.047 174.700 0.050 0.000 1.052 34 T CA 1.241 63.376 62.100 0.058 0.000 1.136 34 T CB -0.155 68.738 68.868 0.041 0.000 0.864 34 T HN 0.476 nan 8.240 nan 0.000 0.467 35 E N 0.876 121.116 120.200 0.067 0.000 2.569 35 E HA 0.246 4.595 4.350 -0.002 0.000 0.205 35 E C -0.561 176.098 176.600 0.099 0.000 1.006 35 E CA -0.033 56.406 56.400 0.065 0.000 0.985 35 E CB 0.568 30.296 29.700 0.046 0.000 1.060 35 E HN 0.255 nan 8.360 nan 0.000 0.460 36 V N 1.217 121.214 119.914 0.139 0.000 2.483 36 V HA 0.317 4.436 4.120 -0.002 0.000 0.295 36 V C -0.753 175.477 176.094 0.226 0.000 1.035 36 V CA -0.788 61.627 62.300 0.192 0.000 0.896 36 V CB 1.226 33.186 31.823 0.228 0.000 0.986 36 V HN 0.136 nan 8.190 nan 0.000 0.447 37 Y N 3.298 123.660 120.300 0.103 0.000 2.425 37 Y HA 0.724 5.274 4.550 -0.001 0.000 0.344 37 Y C -0.595 175.397 175.900 0.153 0.000 0.969 37 Y CA -0.592 57.560 58.100 0.087 0.000 1.052 37 Y CB 2.095 40.563 38.460 0.013 0.000 1.215 37 Y HN 0.411 nan 8.280 nan 0.000 0.451 38 V N 5.921 125.875 119.914 0.067 0.000 2.604 38 V HA 0.486 4.605 4.120 -0.002 0.000 0.305 38 V C -0.982 175.211 176.094 0.164 0.000 1.043 38 V CA -1.130 61.281 62.300 0.184 0.000 0.888 38 V CB 1.882 33.874 31.823 0.280 0.000 0.995 38 V HN 0.661 nan 8.190 nan 0.000 0.429 39 K N 3.337 123.846 120.400 0.182 0.000 2.507 39 K HA 0.444 4.763 4.320 -0.002 0.000 0.252 39 K C -1.976 174.675 176.600 0.085 0.000 0.943 39 K CA -0.517 55.891 56.287 0.201 0.000 0.808 39 K CB 1.437 34.070 32.500 0.222 0.000 1.142 39 K HN 0.627 nan 8.250 nan 0.000 0.426 40 W N 3.926 125.322 121.300 0.160 0.000 2.433 40 W HA 0.400 5.059 4.660 -0.002 0.000 0.315 40 W C -0.173 176.385 176.519 0.066 0.000 1.087 40 W CA -0.417 56.995 57.345 0.111 0.000 1.205 40 W CB 1.405 30.921 29.460 0.093 0.000 1.288 40 W HN 0.283 nan 8.180 nan 0.000 0.504 41 K N 2.958 123.527 120.400 0.281 0.000 2.259 41 K HA 0.700 5.019 4.320 -0.002 0.000 0.249 41 K C -1.638 175.060 176.600 0.163 0.000 0.942 41 K CA -1.136 55.245 56.287 0.157 0.000 0.816 41 K CB 2.534 35.073 32.500 0.064 0.000 1.155 41 K HN 0.299 nan 8.250 nan 0.000 0.428 42 F N 1.809 121.681 119.950 -0.130 0.000 2.588 42 F HA 0.230 4.755 4.527 -0.002 0.000 0.318 42 F C -0.618 175.119 175.800 -0.105 0.000 1.155 42 F CA -0.644 57.197 58.000 -0.265 0.000 0.967 42 F CB 1.271 39.983 39.000 -0.479 0.000 1.236 42 F HN 0.570 nan 8.300 nan 0.000 0.455 43 K N 4.617 124.573 120.400 -0.741 0.000 3.177 43 K HA -0.200 4.119 4.320 -0.002 0.000 0.266 43 K C 0.868 177.362 176.600 -0.176 0.000 0.937 43 K CA 0.977 56.986 56.287 -0.463 0.000 0.702 43 K CB -1.589 30.612 32.500 -0.498 0.000 1.365 43 K HN 1.446 nan 8.250 nan 0.000 0.466 44 G N 0.280 109.007 108.800 -0.122 0.000 2.153 44 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.252 44 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.252 44 G C -0.060 174.834 174.900 -0.010 0.000 0.994 44 G CA 0.849 45.917 45.100 -0.053 0.000 0.698 44 G HN 0.614 nan 8.290 nan 0.000 0.521 45 R N -0.572 119.938 120.500 0.016 0.000 2.803 45 R HA 0.631 4.970 4.340 -0.002 0.000 0.276 45 R C -1.451 174.881 176.300 0.053 0.000 0.978 45 R CA -1.128 54.998 56.100 0.045 0.000 0.939 45 R CB 1.382 31.725 30.300 0.072 0.000 1.179 45 R HN -0.022 nan 8.270 nan 0.000 0.472 46 D N 2.516 122.948 120.400 0.053 0.000 2.358 46 D HA 0.095 4.734 4.640 -0.002 0.000 0.258 46 D C 0.929 177.246 176.300 0.029 0.000 1.223 46 D CA -0.103 53.935 54.000 0.063 0.000 0.886 46 D CB 1.038 41.879 40.800 0.068 0.000 1.120 46 D HN 0.604 nan 8.370 nan 0.000 0.482 47 I N -0.076 120.481 120.570 -0.021 0.000 3.968 47 I HA 0.271 4.440 4.170 -0.002 0.000 0.328 47 I C -0.271 175.823 176.117 -0.038 0.000 1.290 47 I CA -0.148 61.028 61.300 -0.205 0.000 1.163 47 I CB -0.096 37.350 38.000 -0.924 0.000 1.024 47 I HN 0.184 nan 8.210 nan 0.000 0.413 48 Y N 1.232 121.520 120.300 -0.021 0.000 2.436 48 Y HA 0.597 5.146 4.550 -0.001 0.000 0.327 48 Y C -1.163 174.801 175.900 0.107 0.000 1.138 48 Y CA -0.661 57.461 58.100 0.037 0.000 1.042 48 Y CB 1.444 39.916 38.460 0.020 0.000 1.302 48 Y HN 0.139 nan 8.280 nan 0.000 0.439 49 T N 3.105 117.298 114.554 -0.601 0.000 2.916 49 T HA 0.571 4.920 4.350 -0.002 0.000 0.298 49 T C -1.681 172.621 174.700 -0.663 0.000 1.031 49 T CA -0.573 61.278 62.100 -0.415 0.000 0.993 49 T CB 1.456 70.197 68.868 -0.212 0.000 1.045 49 T HN 0.552 nan 8.240 nan 0.000 0.454 50 F N 2.947 122.586 119.950 -0.518 0.000 2.426 50 F HA 0.548 5.074 4.527 -0.001 0.000 0.348 50 F C -0.681 174.747 175.800 -0.620 0.000 1.124 50 F CA -1.111 56.665 58.000 -0.373 0.000 1.008 50 F CB 1.400 40.392 39.000 -0.013 0.000 1.139 50 F HN 0.659 nan 8.300 nan 0.000 0.452 51 D N 4.442 124.173 120.400 -1.115 0.000 2.443 51 D HA 0.240 4.879 4.640 -0.002 0.000 0.221 51 D C 1.180 176.861 176.300 -1.032 0.000 1.097 51 D CA 0.011 53.487 54.000 -0.873 0.000 0.865 51 D CB 1.557 42.157 40.800 -0.333 0.000 1.034 51 D HN 0.832 nan 8.370 nan 0.000 0.511 52 G N 2.842 111.080 108.800 -0.935 0.000 2.448 52 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.219 52 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.219 52 G C 1.408 176.174 174.900 -0.222 0.000 1.127 52 G CA 0.886 45.648 45.100 -0.563 0.000 0.766 52 G HN 0.573 nan 8.290 nan 0.000 0.552 53 A N 0.697 123.427 122.820 -0.149 0.000 1.902 53 A HA 0.070 4.388 4.320 -0.002 0.000 0.217 53 A C 2.291 179.824 177.584 -0.085 0.000 1.181 53 A CA 1.346 53.340 52.037 -0.070 0.000 0.623 53 A CB -0.288 18.694 19.000 -0.031 0.000 0.818 53 A HN 0.389 nan 8.150 nan 0.000 0.443 54 L N -1.917 119.221 121.223 -0.142 0.000 2.529 54 L HA 0.109 4.448 4.340 -0.002 0.000 0.223 54 L C 0.721 177.529 176.870 -0.103 0.000 1.113 54 L CA 0.263 55.037 54.840 -0.109 0.000 0.861 54 L CB -0.480 41.515 42.059 -0.107 0.000 1.012 54 L HN 0.411 nan 8.230 nan 0.000 0.461 55 N N 2.012 120.610 118.700 -0.170 0.000 2.725 55 N HA -0.192 4.547 4.740 -0.002 0.000 0.251 55 N C -0.598 174.940 175.510 0.046 0.000 1.031 55 N CA 0.953 53.999 53.050 -0.007 0.000 0.720 55 N CB -0.595 37.957 38.487 0.108 0.000 0.930 55 N HN 0.477 nan 8.380 nan 0.000 0.543 56 K N -0.270 120.055 120.400 -0.125 0.000 2.469 56 K HA 0.546 4.865 4.320 -0.002 0.000 0.254 56 K C -0.798 175.764 176.600 -0.064 0.000 0.939 56 K CA -0.718 55.548 56.287 -0.035 0.000 0.812 56 K CB 1.745 34.205 32.500 -0.067 0.000 1.301 56 K HN -0.000 nan 8.250 nan 0.000 0.433 57 S N 0.663 116.364 115.700 0.002 0.000 2.503 57 S HA 0.505 4.974 4.470 -0.002 0.000 0.301 57 S C -0.864 173.631 174.600 -0.175 0.000 1.087 57 S CA -0.679 57.448 58.200 -0.123 0.000 1.042 57 S CB 1.865 65.079 63.200 0.023 0.000 1.043 57 S HN 0.471 nan 8.310 nan 0.000 0.489 58 T N 2.361 116.733 114.554 -0.303 0.000 2.841 58 T HA 0.646 4.995 4.350 -0.002 0.000 0.285 58 T C -0.520 174.068 174.700 -0.186 0.000 0.991 58 T CA -0.649 61.345 62.100 -0.177 0.000 0.966 58 T CB 1.197 69.987 68.868 -0.130 0.000 0.962 58 T HN 0.605 nan 8.240 nan 0.000 0.438 59 V N 1.701 121.579 119.914 -0.059 0.000 2.789 59 V HA 0.883 5.002 4.120 -0.002 0.000 0.311 59 V C -2.706 173.418 176.094 0.051 0.000 1.073 59 V CA -2.513 59.798 62.300 0.018 0.000 0.921 59 V CB 1.585 33.468 31.823 0.100 0.000 1.009 59 V HN 0.655 nan 8.190 nan 0.000 0.426 60 P HA 0.365 nan 4.420 nan 0.000 0.276 60 P C 0.719 178.090 177.300 0.118 0.000 1.244 60 P CA -0.116 63.044 63.100 0.100 0.000 0.801 60 P CB 1.213 32.989 31.700 0.126 0.000 1.006 61 T N -0.200 114.408 114.554 0.091 0.000 2.881 61 T HA -0.136 4.213 4.350 -0.002 0.000 0.270 61 T C 1.239 175.986 174.700 0.078 0.000 1.068 61 T CA 1.740 63.884 62.100 0.073 0.000 1.131 61 T CB -0.575 68.325 68.868 0.054 0.000 0.871 61 T HN 0.656 nan 8.240 nan 0.000 0.479 62 D N -0.081 120.382 120.400 0.105 0.000 2.347 62 D HA -0.083 4.556 4.640 -0.002 0.000 0.215 62 D C 0.457 176.739 176.300 -0.029 0.000 0.976 62 D CA 0.479 54.529 54.000 0.083 0.000 0.884 62 D CB -0.245 40.644 40.800 0.149 0.000 0.915 62 D HN 0.378 nan 8.370 nan 0.000 0.526 63 F N 1.365 121.294 119.950 -0.036 0.000 2.879 63 F HA 0.155 4.681 4.527 -0.002 0.000 0.354 63 F C 1.795 177.575 175.800 -0.034 0.000 1.291 63 F CA -0.575 57.368 58.000 -0.096 0.000 1.238 63 F CB 0.702 39.609 39.000 -0.156 0.000 1.005 63 F HN -0.114 nan 8.300 nan 0.000 0.508 64 S N -1.360 114.404 115.700 0.105 0.000 2.440 64 S HA -0.198 4.271 4.470 -0.002 0.000 0.238 64 S C 2.114 176.753 174.600 0.065 0.000 1.010 64 S CA 1.462 59.709 58.200 0.080 0.000 0.972 64 S CB -0.500 62.726 63.200 0.043 0.000 0.774 64 S HN 0.428 nan 8.310 nan 0.000 0.501 65 S N 1.362 117.090 115.700 0.046 0.000 2.528 65 S HA 0.513 4.982 4.470 -0.002 0.000 0.219 65 S C 0.834 175.435 174.600 0.002 0.000 0.985 65 S CA 0.022 58.228 58.200 0.011 0.000 0.914 65 S CB -0.579 62.604 63.200 -0.028 0.000 0.776 65 S HN 0.788 nan 8.310 nan 0.000 0.526 66 A N 2.398 125.253 122.820 0.058 0.000 2.548 66 A HA 0.436 4.755 4.320 -0.002 0.000 0.247 66 A C 0.278 177.834 177.584 -0.045 0.000 1.067 66 A CA -0.114 51.910 52.037 -0.022 0.000 0.757 66 A CB -0.237 18.788 19.000 0.042 0.000 0.996 66 A HN 0.781 nan 8.150 nan 0.000 0.504 67 K N 1.810 122.030 120.400 -0.299 0.000 2.551 67 K HA 0.730 5.049 4.320 -0.002 0.000 0.269 67 K C -0.879 175.362 176.600 -0.598 0.000 0.949 67 K CA -0.791 55.292 56.287 -0.341 0.000 0.849 67 K CB 1.392 33.814 32.500 -0.130 0.000 1.411 67 K HN 0.783 nan 8.250 nan 0.000 0.432 68 I N -1.887 118.327 120.570 -0.594 0.000 2.797 68 I HA 0.495 4.664 4.170 -0.002 0.000 0.307 68 I C -0.686 175.287 176.117 -0.240 0.000 1.033 68 I CA -0.856 60.195 61.300 -0.414 0.000 1.071 68 I CB 2.110 39.884 38.000 -0.376 0.000 1.255 68 I HN 0.478 nan 8.210 nan 0.000 0.445 69 E N 3.674 123.754 120.200 -0.200 0.000 1.963 69 E HA 0.155 4.504 4.350 -0.002 0.000 0.274 69 E C 0.991 177.481 176.600 -0.183 0.000 1.061 69 E CA -0.246 56.062 56.400 -0.154 0.000 0.847 69 E CB 1.566 31.198 29.700 -0.114 0.000 1.083 69 E HN 0.615 nan 8.360 nan 0.000 0.402 70 V N 2.430 122.205 119.914 -0.232 0.000 2.469 70 V HA -0.287 3.832 4.120 -0.002 0.000 0.251 70 V C 2.300 178.271 176.094 -0.205 0.000 1.064 70 V CA 2.268 64.360 62.300 -0.347 0.000 1.066 70 V CB -0.639 30.908 31.823 -0.461 0.000 0.667 70 V HN 0.605 nan 8.190 nan 0.000 0.461 71 S N -0.465 115.160 115.700 -0.125 0.000 2.528 71 S HA -0.197 4.272 4.470 -0.002 0.000 0.244 71 S C 1.591 176.155 174.600 -0.059 0.000 0.982 71 S CA 1.035 59.192 58.200 -0.073 0.000 0.953 71 S CB -0.222 62.949 63.200 -0.049 0.000 0.754 71 S HN 0.656 nan 8.310 nan 0.000 0.529 72 Q N -0.151 119.603 119.800 -0.076 0.000 2.246 72 Q HA 0.392 4.731 4.340 -0.002 0.000 0.222 72 Q C 1.787 177.759 176.000 -0.047 0.000 0.851 72 Q CA -0.106 55.670 55.803 -0.044 0.000 0.945 72 Q CB -0.076 28.640 28.738 -0.036 0.000 1.122 72 Q HN 0.494 nan 8.270 nan 0.000 0.508 73 L N 0.408 121.580 121.223 -0.085 0.000 2.083 73 L HA -0.121 4.218 4.340 -0.002 0.000 0.209 73 L C 2.008 178.864 176.870 -0.024 0.000 1.083 73 L CA 1.100 55.898 54.840 -0.070 0.000 0.752 73 L CB -0.189 41.803 42.059 -0.111 0.000 0.899 73 L HN 0.228 nan 8.230 nan 0.000 0.433 74 L N -0.656 120.559 121.223 -0.014 0.000 2.275 74 L HA -0.206 4.133 4.340 -0.002 0.000 0.215 74 L C 2.154 179.027 176.870 0.006 0.000 1.119 74 L CA 1.021 55.863 54.840 0.003 0.000 0.790 74 L CB -0.412 41.652 42.059 0.008 0.000 0.919 74 L HN 0.232 nan 8.230 nan 0.000 0.443 75 K N 0.062 120.468 120.400 0.011 0.000 2.486 75 K HA 0.086 4.404 4.320 -0.002 0.000 0.194 75 K C 1.304 177.934 176.600 0.048 0.000 1.033 75 K CA 0.603 56.909 56.287 0.031 0.000 1.004 75 K CB 0.166 32.696 32.500 0.049 0.000 0.798 75 K HN 0.397 nan 8.250 nan 0.000 0.495 76 G N 2.274 111.088 108.800 0.024 0.000 2.157 76 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.239 76 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.239 76 G C -0.472 174.438 174.900 0.017 0.000 0.982 76 G CA 0.061 45.166 45.100 0.009 0.000 0.650 76 G HN 0.377 nan 8.290 nan 0.000 0.527 77 D N 0.665 121.070 120.400 0.008 0.000 2.339 77 D HA 0.651 5.290 4.640 -0.002 0.000 0.241 77 D C 0.828 177.018 176.300 -0.183 0.000 1.183 77 D CA 0.403 54.301 54.000 -0.170 0.000 0.859 77 D CB 0.754 41.545 40.800 -0.016 0.000 1.067 77 D HN 0.581 nan 8.370 nan 0.000 0.484 78 A N 3.066 125.758 122.820 -0.213 0.000 2.594 78 A HA 0.243 4.562 4.320 -0.002 0.000 0.287 78 A C 0.592 178.235 177.584 0.099 0.000 1.227 78 A CA -0.458 51.562 52.037 -0.027 0.000 0.952 78 A CB 0.024 19.046 19.000 0.037 0.000 1.161 78 A HN 0.404 nan 8.150 nan 0.000 0.524 79 S N 0.277 115.893 115.700 -0.140 0.000 2.549 79 S HA 0.273 4.742 4.470 -0.002 0.000 0.286 79 S C -0.179 174.272 174.600 -0.248 0.000 1.314 79 S CA 0.054 58.181 58.200 -0.122 0.000 1.062 79 S CB 0.678 63.715 63.200 -0.271 0.000 0.865 79 S HN 0.473 nan 8.310 nan 0.000 0.498 80 L N 4.158 125.044 121.223 -0.562 0.000 2.276 80 L HA 0.434 4.773 4.340 -0.002 0.000 0.286 80 L C -0.314 176.166 176.870 -0.650 0.000 1.061 80 L CA 0.253 54.505 54.840 -0.980 0.000 0.807 80 L CB 0.522 41.381 42.059 -2.001 0.000 1.177 80 L HN 0.520 nan 8.230 nan 0.000 0.429 81 K N 6.915 127.007 120.400 -0.514 0.000 2.207 81 K HA 0.789 5.108 4.320 -0.002 0.000 0.255 81 K C -0.757 175.652 176.600 -0.318 0.000 0.941 81 K CA -0.586 55.485 56.287 -0.360 0.000 0.825 81 K CB 1.993 34.337 32.500 -0.261 0.000 1.119 81 K HN 0.759 nan 8.250 nan 0.000 0.430 82 M N -0.765 118.675 119.600 -0.266 0.000 2.773 82 M HA 0.360 4.839 4.480 -0.002 0.000 0.270 82 M C -1.733 174.459 176.300 -0.180 0.000 1.238 82 M CA -1.112 54.074 55.300 -0.191 0.000 0.832 82 M CB 1.734 34.242 32.600 -0.154 0.000 1.672 82 M HN 0.481 nan 8.290 nan 0.000 0.480 83 D N 1.013 121.334 120.400 -0.132 0.000 2.354 83 D HA 0.212 4.851 4.640 -0.002 0.000 0.247 83 D C 0.747 176.962 176.300 -0.142 0.000 1.138 83 D CA -0.323 53.607 54.000 -0.117 0.000 0.958 83 D CB 0.973 41.727 40.800 -0.075 0.000 1.144 83 D HN 0.856 nan 8.370 nan 0.000 0.458 84 K N 0.167 120.500 120.400 -0.112 0.000 2.152 84 K HA -0.228 4.091 4.320 -0.002 0.000 0.206 84 K C 1.697 178.273 176.600 -0.039 0.000 1.048 84 K CA 1.646 57.882 56.287 -0.084 0.000 0.933 84 K CB -0.490 32.016 32.500 0.011 0.000 0.721 84 K HN 0.426 nan 8.250 nan 0.000 0.447 85 S N 1.596 117.272 115.700 -0.040 0.000 2.359 85 S HA -0.212 4.257 4.470 -0.002 0.000 0.224 85 S C 1.602 176.159 174.600 -0.073 0.000 1.035 85 S CA 1.500 59.677 58.200 -0.037 0.000 1.018 85 S CB -0.502 62.675 63.200 -0.038 0.000 0.876 85 S HN 0.300 nan 8.310 nan 0.000 0.448 86 D N 2.265 122.605 120.400 -0.101 0.000 2.144 86 D HA 0.117 4.756 4.640 -0.002 0.000 0.200 86 D C 2.296 178.548 176.300 -0.081 0.000 0.978 86 D CA 1.333 55.250 54.000 -0.139 0.000 0.833 86 D CB -0.671 40.000 40.800 -0.215 0.000 0.961 86 D HN 0.551 nan 8.370 nan 0.000 0.470 87 A N 0.668 123.401 122.820 -0.145 0.000 1.855 87 A HA -0.125 4.194 4.320 -0.002 0.000 0.215 87 A C 2.546 180.167 177.584 0.063 0.000 1.191 87 A CA 1.146 53.050 52.037 -0.221 0.000 0.613 87 A CB -0.869 17.674 19.000 -0.762 0.000 0.829 87 A HN 0.122 nan 8.150 nan 0.000 0.442 88 V N 1.171 121.186 119.914 0.168 0.000 2.332 88 V HA -0.254 3.865 4.120 -0.002 0.000 0.248 88 V C 2.838 178.971 176.094 0.065 0.000 1.055 88 V CA 2.492 64.952 62.300 0.267 0.000 1.038 88 V CB -0.772 31.157 31.823 0.176 0.000 0.651 88 V HN 0.802 nan 8.190 nan 0.000 0.450 89 S N -1.216 114.412 115.700 -0.120 0.000 2.562 89 S HA -0.034 4.435 4.470 -0.002 0.000 0.221 89 S C 0.669 174.865 174.600 -0.674 0.000 0.975 89 S CA 0.354 58.328 58.200 -0.378 0.000 0.918 89 S CB -0.317 62.583 63.200 -0.501 0.000 0.772 89 S HN 0.806 nan 8.310 nan 0.000 0.531 90 H N 1.875 120.865 119.070 -0.134 0.000 2.616 90 H HA 0.336 4.891 4.556 -0.002 0.000 0.229 90 H C -0.212 175.087 175.328 -0.049 0.000 1.418 90 H CA -0.332 55.527 56.048 -0.315 0.000 1.248 90 H CB 0.173 29.476 29.762 -0.765 0.000 1.822 90 H HN 0.346 nan 8.280 nan 0.000 0.522 91 T N -1.233 113.508 114.554 0.312 0.000 2.910 91 T HA 0.707 5.056 4.350 -0.002 0.000 0.293 91 T C 0.989 176.029 174.700 0.568 0.000 1.015 91 T CA 0.091 62.459 62.100 0.447 0.000 1.094 91 T CB 1.923 70.995 68.868 0.339 0.000 0.968 91 T HN 0.679 nan 8.240 nan 0.000 0.521 92 G N 1.857 110.996 108.800 0.565 0.000 2.270 92 G HA2 0.027 3.986 3.960 -0.002 0.000 0.268 92 G HA3 0.027 3.986 3.960 -0.002 0.000 0.268 92 G C -1.516 173.671 174.900 0.478 0.000 1.312 92 G CA -1.041 44.328 45.100 0.449 0.000 1.050 92 G HN 0.849 nan 8.290 nan 0.000 0.474 93 N N 0.530 119.365 118.700 0.225 0.000 2.422 93 N HA 0.532 5.271 4.740 -0.002 0.000 0.266 93 N C -1.281 174.340 175.510 0.185 0.000 1.007 93 N CA 0.109 53.281 53.050 0.203 0.000 0.941 93 N CB 1.087 39.612 38.487 0.063 0.000 1.115 93 N HN 0.387 nan 8.380 nan 0.000 0.492 94 Y N 0.320 120.803 120.300 0.306 0.000 2.387 94 Y HA 0.287 4.836 4.550 -0.002 0.000 0.336 94 Y C 0.743 176.770 175.900 0.211 0.000 1.067 94 Y CA -0.439 57.886 58.100 0.374 0.000 1.114 94 Y CB 1.715 40.472 38.460 0.496 0.000 1.208 94 Y HN 0.222 nan 8.280 nan 0.000 0.458 95 T N 2.298 117.013 114.554 0.268 0.000 2.792 95 T HA 0.263 4.612 4.350 -0.002 0.000 0.280 95 T C -1.206 173.334 174.700 -0.267 0.000 0.990 95 T CA -0.540 61.552 62.100 -0.013 0.000 0.960 95 T CB 0.689 69.528 68.868 -0.048 0.000 0.939 95 T HN 0.732 nan 8.240 nan 0.000 0.439 96 c N 4.580 122.785 118.600 -0.658 0.000 2.264 96 c HA 0.592 5.160 4.570 -0.002 0.000 0.324 96 c C 0.059 173.797 174.090 -0.587 0.000 1.267 96 c CA -0.545 55.085 56.329 -1.165 0.000 1.618 96 c CB -0.838 40.758 42.510 -1.525 0.000 2.278 96 c HN 0.995 nan 8.230 nan 0.000 0.499 97 E N 4.819 124.794 120.200 -0.375 0.000 2.176 97 E HA 0.658 5.007 4.350 -0.002 0.000 0.267 97 E C -1.513 175.102 176.600 0.024 0.000 0.893 97 E CA -0.390 55.943 56.400 -0.111 0.000 0.761 97 E CB 1.719 31.389 29.700 -0.051 0.000 1.133 97 E HN 0.624 nan 8.360 nan 0.000 0.409 98 V N 3.420 123.424 119.914 0.151 0.000 2.604 98 V HA 0.475 4.593 4.120 -0.002 0.000 0.305 98 V C -0.423 175.756 176.094 0.142 0.000 1.043 98 V CA -0.630 61.764 62.300 0.157 0.000 0.888 98 V CB 2.146 34.051 31.823 0.137 0.000 0.995 98 V HN 0.760 nan 8.190 nan 0.000 0.429 99 T N 3.463 118.106 114.554 0.148 0.000 2.881 99 T HA 0.477 4.826 4.350 -0.002 0.000 0.290 99 T C -0.772 173.991 174.700 0.104 0.000 1.000 99 T CA -0.630 61.535 62.100 0.109 0.000 0.978 99 T CB 1.675 70.600 68.868 0.095 0.000 0.997 99 T HN 0.700 nan 8.240 nan 0.000 0.443 100 E N 2.601 122.839 120.200 0.063 0.000 2.113 100 E HA 0.417 4.766 4.350 -0.002 0.000 0.273 100 E C -0.340 176.283 176.600 0.039 0.000 0.924 100 E CA -0.517 55.916 56.400 0.055 0.000 0.764 100 E CB 1.425 31.146 29.700 0.034 0.000 1.104 100 E HN 0.439 nan 8.360 nan 0.000 0.406 101 L N 1.787 123.035 121.223 0.041 0.000 2.466 101 L HA 0.195 4.533 4.340 -0.002 0.000 0.257 101 L C 0.764 177.641 176.870 0.012 0.000 1.189 101 L CA -0.362 54.490 54.840 0.020 0.000 0.813 101 L CB 0.411 42.480 42.059 0.017 0.000 1.118 101 L HN 0.474 nan 8.230 nan 0.000 0.471 102 T N 1.585 116.141 114.554 0.002 0.000 2.932 102 T HA 0.188 4.537 4.350 -0.002 0.000 0.312 102 T C 0.051 174.753 174.700 0.004 0.000 1.071 102 T CA -0.045 62.055 62.100 0.001 0.000 1.128 102 T CB 0.162 69.028 68.868 -0.005 0.000 0.984 102 T HN 0.427 nan 8.240 nan 0.000 0.549 103 R N 1.778 122.281 120.500 0.004 0.000 2.686 103 R HA 0.544 4.883 4.340 -0.002 0.000 0.286 103 R C -0.335 175.967 176.300 0.003 0.000 0.969 103 R CA -0.888 55.215 56.100 0.005 0.000 0.898 103 R CB 2.206 32.511 30.300 0.008 0.000 1.183 103 R HN 0.867 nan 8.270 nan 0.000 0.456 104 E N 0.396 120.597 120.200 0.002 0.000 2.449 104 E HA 0.785 5.134 4.350 -0.002 0.000 0.278 104 E C -0.965 175.636 176.600 0.002 0.000 0.992 104 E CA -1.237 55.163 56.400 0.001 0.000 0.807 104 E CB 2.365 32.064 29.700 -0.001 0.000 1.350 104 E HN 0.645 nan 8.360 nan 0.000 0.462 105 G N 0.264 109.065 108.800 0.001 0.000 2.547 105 G HA2 0.482 4.441 3.960 -0.002 0.000 0.291 105 G HA3 0.482 4.441 3.960 -0.002 0.000 0.291 105 G C -1.812 173.089 174.900 0.002 0.000 1.471 105 G CA -0.672 44.429 45.100 0.002 0.000 0.798 105 G HN 0.744 nan 8.290 nan 0.000 0.504 106 E N -1.128 119.073 120.200 0.002 0.000 2.408 106 E HA 0.757 5.106 4.350 -0.002 0.000 0.275 106 E C -1.540 175.061 176.600 0.002 0.000 0.935 106 E CA -0.996 55.405 56.400 0.002 0.000 0.775 106 E CB 2.586 32.287 29.700 0.001 0.000 1.277 106 E HN 0.496 nan 8.360 nan 0.000 0.455 107 T N 0.816 115.371 114.554 0.002 0.000 2.900 107 T HA 0.568 4.917 4.350 -0.002 0.000 0.303 107 T C -1.410 173.292 174.700 0.003 0.000 1.142 107 T CA -0.601 61.501 62.100 0.003 0.000 1.007 107 T CB 1.045 69.915 68.868 0.003 0.000 1.156 107 T HN 0.474 nan 8.240 nan 0.000 0.490 108 I N 3.873 124.445 120.570 0.004 0.000 2.433 108 I HA 0.563 4.732 4.170 -0.002 0.000 0.292 108 I C -1.034 175.087 176.117 0.005 0.000 1.001 108 I CA -0.929 60.374 61.300 0.004 0.000 1.119 108 I CB 1.819 39.821 38.000 0.004 0.000 1.289 108 I HN 0.469 nan 8.210 nan 0.000 0.438 109 I N 4.899 125.473 120.570 0.006 0.000 2.498 109 I HA 0.295 4.464 4.170 -0.002 0.000 0.290 109 I C -0.139 175.984 176.117 0.010 0.000 1.032 109 I CA -0.447 60.858 61.300 0.008 0.000 1.073 109 I CB 1.856 39.861 38.000 0.008 0.000 1.251 109 I HN 0.517 nan 8.210 nan 0.000 0.426 110 E N 5.065 125.272 120.200 0.011 0.000 2.229 110 E HA 0.392 4.740 4.350 -0.002 0.000 0.283 110 E C -1.262 175.350 176.600 0.019 0.000 1.030 110 E CA -0.826 55.582 56.400 0.014 0.000 0.836 110 E CB 1.235 30.944 29.700 0.014 0.000 1.068 110 E HN 0.510 nan 8.360 nan 0.000 0.401 111 L N 5.121 126.358 121.223 0.024 0.000 2.260 111 L HA 0.327 4.666 4.340 -0.002 0.000 0.289 111 L C -1.044 175.856 176.870 0.050 0.000 1.057 111 L CA 0.060 54.920 54.840 0.034 0.000 0.811 111 L CB 0.550 42.627 42.059 0.031 0.000 1.184 111 L HN 0.394 nan 8.230 nan 0.000 0.429 112 K N 4.815 125.250 120.400 0.058 0.000 2.221 112 K HA 0.318 4.637 4.320 -0.002 0.000 0.258 112 K C -1.611 175.064 176.600 0.124 0.000 0.944 112 K CA -0.710 55.621 56.287 0.073 0.000 0.823 112 K CB 1.903 34.426 32.500 0.037 0.000 1.113 112 K HN 0.444 nan 8.250 nan 0.000 0.431 113 Y N 2.923 123.223 120.300 -0.000 0.000 2.353 113 Y HA 0.280 4.829 4.550 -0.002 0.000 0.340 113 Y C -0.363 175.537 175.900 -0.000 0.000 0.972 113 Y CA -0.761 57.339 58.100 -0.000 0.000 1.157 113 Y CB 0.829 39.289 38.460 -0.000 0.000 1.157 113 Y HN 0.474 nan 8.280 nan 0.000 0.495 114 R N 4.647 124.892 120.500 -0.426 0.000 2.540 114 R HA 0.750 5.088 4.340 -0.002 0.000 0.287 114 R C -1.318 174.642 176.300 -0.566 0.000 0.980 114 R CA -0.577 55.307 56.100 -0.360 0.000 0.966 114 R CB 1.088 31.270 30.300 -0.196 0.000 1.106 114 R HN 0.609 nan 8.270 nan 0.000 0.480 115 V N 0.000 119.718 119.914 -0.327 0.000 2.409 115 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 115 V CA 0.000 62.153 62.300 -0.245 0.000 1.235 115 V CB 0.000 31.758 31.823 -0.108 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556