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 1wou_1_A DATA FIRST_RESID 4 DATA SEQUENCE YEEVSVSGFE EFHRAVEQHN GKTIFAYFTG SKDAGGKSWC PDCVQAEPVV DATA SEQUENCE REGLKHISEG CVFIYCQVGE KPYWKDPNND FRKNLKVTAV PTLLKYGTPQ DATA SEQUENCE KLVESECLQA NLVEMLFSE 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.912 175.900 0.020 0.000 1.272 4 Y CA 0.000 58.105 58.100 0.009 0.000 1.940 4 Y CB 0.000 38.445 38.460 -0.025 0.000 1.050 5 E N 1.945 122.279 120.200 0.222 0.000 2.171 5 E HA 0.493 4.845 4.350 0.004 0.000 0.271 5 E C -1.285 175.486 176.600 0.284 0.000 0.916 5 E CA -0.994 55.488 56.400 0.137 0.000 0.774 5 E CB 2.926 32.691 29.700 0.110 0.000 1.128 5 E HN 0.704 nan 8.360 nan 0.000 0.403 6 E N 2.629 122.980 120.200 0.252 0.000 2.214 6 E HA 0.415 4.767 4.350 0.004 0.000 0.274 6 E C -1.323 175.356 176.600 0.131 0.000 0.977 6 E CA -0.983 55.596 56.400 0.298 0.000 0.827 6 E CB 1.718 31.649 29.700 0.384 0.000 1.130 6 E HN 0.416 nan 8.360 nan 0.000 0.394 7 V N 2.615 122.569 119.914 0.067 0.000 2.686 7 V HA 0.286 4.408 4.120 0.004 0.000 0.306 7 V C -0.585 175.528 176.094 0.032 0.000 1.065 7 V CA -0.801 61.508 62.300 0.014 0.000 0.894 7 V CB 1.813 33.587 31.823 -0.082 0.000 1.004 7 V HN 0.620 nan 8.190 nan 0.000 0.424 8 S N 3.837 119.579 115.700 0.070 0.000 2.456 8 S HA 0.835 5.307 4.470 0.004 0.000 0.316 8 S C -0.627 174.041 174.600 0.112 0.000 1.089 8 S CA -0.430 57.851 58.200 0.134 0.000 1.101 8 S CB 1.117 64.394 63.200 0.129 0.000 0.995 8 S HN 1.090 nan 8.310 nan 0.000 0.468 9 V N 2.024 122.012 119.914 0.123 0.000 3.102 9 V HA 0.933 5.055 4.120 0.004 0.000 0.312 9 V C -0.414 175.755 176.094 0.125 0.000 1.135 9 V CA -0.813 61.556 62.300 0.115 0.000 1.022 9 V CB 1.690 33.589 31.823 0.127 0.000 1.056 9 V HN 0.730 nan 8.190 nan 0.000 0.436 10 S N 1.029 116.808 115.700 0.131 0.000 2.733 10 S HA 0.829 5.302 4.470 0.004 0.000 0.294 10 S C -0.131 174.573 174.600 0.173 0.000 1.149 10 S CA 0.688 58.966 58.200 0.130 0.000 1.034 10 S CB 0.413 63.671 63.200 0.097 0.000 1.015 10 S HN 2.891 nan 8.310 nan 0.000 0.486 11 G N 3.551 112.515 108.800 0.273 0.000 2.699 11 G HA2 -0.169 3.794 3.960 0.004 0.000 0.686 11 G HA3 -0.169 3.794 3.960 0.004 0.000 0.686 11 G C -0.091 175.082 174.900 0.455 0.000 1.301 11 G CA -0.154 45.149 45.100 0.339 0.000 0.816 11 G HN 0.983 nan 8.290 nan 0.000 0.595 12 F N 0.830 120.855 119.950 0.126 0.000 2.186 12 F HA 0.072 4.601 4.527 0.003 0.000 0.299 12 F C 2.423 178.288 175.800 0.108 0.000 1.090 12 F CA 2.381 60.291 58.000 -0.149 0.000 1.307 12 F CB 0.016 38.718 39.000 -0.497 0.000 1.019 12 F HN 0.701 nan 8.300 nan 0.000 0.489 13 E N 0.708 120.961 120.200 0.088 0.000 2.058 13 E HA -0.228 4.125 4.350 0.004 0.000 0.194 13 E C 2.097 178.700 176.600 0.005 0.000 0.997 13 E CA 2.049 58.470 56.400 0.035 0.000 0.801 13 E CB -0.325 29.432 29.700 0.094 0.000 0.746 13 E HN 0.559 nan 8.360 nan 0.000 0.450 14 E N -0.944 119.291 120.200 0.059 0.000 2.110 14 E HA -0.167 4.185 4.350 0.004 0.000 0.193 14 E C 1.876 178.493 176.600 0.028 0.000 0.988 14 E CA 0.922 57.353 56.400 0.051 0.000 0.804 14 E CB -0.279 29.473 29.700 0.088 0.000 0.745 14 E HN 0.291 nan 8.360 nan 0.000 0.458 15 F N 1.115 121.022 119.950 -0.071 0.000 2.075 15 F HA -0.249 4.280 4.527 0.003 0.000 0.297 15 F C 2.383 178.069 175.800 -0.189 0.000 1.113 15 F CA 2.155 60.099 58.000 -0.094 0.000 1.218 15 F CB -0.482 38.535 39.000 0.028 0.000 0.984 15 F HN 0.052 nan 8.300 nan 0.000 0.472 16 H N 0.226 119.024 119.070 -0.453 0.000 2.387 16 H HA -0.160 4.399 4.556 0.004 0.000 0.299 16 H C 2.549 177.674 175.328 -0.339 0.000 1.099 16 H CA 2.303 58.057 56.048 -0.489 0.000 1.315 16 H CB -0.307 29.142 29.762 -0.522 0.000 1.380 16 H HN 0.269 nan 8.280 nan 0.000 0.513 17 R N -0.278 120.083 120.500 -0.232 0.000 2.075 17 R HA -0.094 4.248 4.340 0.004 0.000 0.232 17 R C 2.376 178.547 176.300 -0.216 0.000 1.126 17 R CA 1.145 57.129 56.100 -0.193 0.000 0.963 17 R CB -0.363 29.888 30.300 -0.081 0.000 0.858 17 R HN 0.401 nan 8.270 nan 0.000 0.435 18 A N 0.626 123.305 122.820 -0.236 0.000 1.902 18 A HA -0.137 4.185 4.320 0.004 0.000 0.217 18 A C 2.232 179.694 177.584 -0.204 0.000 1.181 18 A CA 1.774 53.703 52.037 -0.180 0.000 0.623 18 A CB -0.723 18.134 19.000 -0.239 0.000 0.818 18 A HN 0.360 nan 8.150 nan 0.000 0.443 19 V N -2.589 117.017 119.914 -0.512 0.000 2.548 19 V HA -0.132 3.990 4.120 0.004 0.000 0.249 19 V C 1.925 177.852 176.094 -0.279 0.000 1.055 19 V CA 2.059 64.054 62.300 -0.508 0.000 1.065 19 V CB -0.803 30.502 31.823 -0.864 0.000 0.681 19 V HN 0.410 nan 8.190 nan 0.000 0.462 20 E N 0.932 120.942 120.200 -0.317 0.000 2.150 20 E HA -0.189 4.164 4.350 0.004 0.000 0.193 20 E C 2.310 178.819 176.600 -0.151 0.000 0.985 20 E CA 1.615 57.875 56.400 -0.234 0.000 0.814 20 E CB -0.339 29.190 29.700 -0.284 0.000 0.752 20 E HN 0.791 nan 8.360 nan 0.000 0.466 21 Q N -0.364 119.352 119.800 -0.141 0.000 2.472 21 Q HA -0.071 4.271 4.340 0.004 0.000 0.208 21 Q C 0.395 176.158 176.000 -0.397 0.000 0.958 21 Q CA 0.694 56.361 55.803 -0.227 0.000 0.932 21 Q CB 0.037 28.631 28.738 -0.241 0.000 1.007 21 Q HN 0.431 nan 8.270 nan 0.000 0.508 22 H N -1.406 117.593 119.070 -0.118 0.000 2.649 22 H HA 0.145 4.704 4.556 0.004 0.000 0.258 22 H C 0.875 176.164 175.328 -0.066 0.000 1.165 22 H CA -0.387 55.612 56.048 -0.081 0.000 1.006 22 H CB 0.275 29.986 29.762 -0.085 0.000 1.743 22 H HN 0.087 nan 8.280 nan 0.000 0.609 23 N N 1.195 119.898 118.700 0.005 0.000 2.242 23 N HA -0.124 4.618 4.740 0.004 0.000 0.191 23 N C 1.546 177.080 175.510 0.039 0.000 1.005 23 N CA 1.522 54.581 53.050 0.014 0.000 0.877 23 N CB -0.097 38.383 38.487 -0.010 0.000 0.983 23 N HN 0.577 nan 8.380 nan 0.000 0.439 24 G N -0.237 108.582 108.800 0.032 0.000 3.707 24 G HA2 0.196 4.158 3.960 0.004 0.000 0.286 24 G HA3 0.196 4.158 3.960 0.004 0.000 0.286 24 G C -0.184 174.748 174.900 0.053 0.000 1.112 24 G CA -0.252 44.870 45.100 0.037 0.000 0.861 24 G HN 0.170 nan 8.290 nan 0.000 0.534 25 K N -0.198 120.247 120.400 0.074 0.000 2.435 25 K HA 0.451 4.773 4.320 0.004 0.000 0.251 25 K C -0.744 175.898 176.600 0.070 0.000 0.954 25 K CA -0.735 55.604 56.287 0.086 0.000 0.820 25 K CB 1.831 34.407 32.500 0.128 0.000 1.292 25 K HN -0.065 nan 8.250 nan 0.000 0.436 26 T N 2.314 116.905 114.554 0.061 0.000 2.817 26 T HA 0.211 4.563 4.350 0.004 0.000 0.295 26 T C 0.139 174.820 174.700 -0.032 0.000 0.958 26 T CA 0.137 62.233 62.100 -0.007 0.000 1.157 26 T CB -0.205 68.665 68.868 0.004 0.000 0.898 26 T HN 0.271 nan 8.240 nan 0.000 0.536 27 I N 3.722 124.233 120.570 -0.099 0.000 2.433 27 I HA 0.460 4.632 4.170 0.004 0.000 0.292 27 I C -0.731 175.306 176.117 -0.133 0.000 1.001 27 I CA -0.812 60.459 61.300 -0.048 0.000 1.119 27 I CB 1.456 39.441 38.000 -0.025 0.000 1.289 27 I HN 0.499 nan 8.210 nan 0.000 0.438 28 F N 4.431 124.521 119.950 0.233 0.000 2.482 28 F HA 0.715 5.244 4.527 0.004 0.000 0.331 28 F C 0.298 176.215 175.800 0.195 0.000 1.115 28 F CA -0.586 57.604 58.000 0.316 0.000 0.955 28 F CB 1.937 41.266 39.000 0.547 0.000 1.136 28 F HN 0.411 nan 8.300 nan 0.000 0.452 29 A N 3.076 126.080 122.820 0.307 0.000 2.355 29 A HA 0.656 4.978 4.320 0.004 0.000 0.317 29 A C -2.205 175.301 177.584 -0.129 0.000 1.094 29 A CA -0.622 51.382 52.037 -0.056 0.000 0.764 29 A CB 0.889 19.860 19.000 -0.048 0.000 1.230 29 A HN 0.671 nan 8.150 nan 0.000 0.448 30 Y N 2.146 122.133 120.300 -0.522 0.000 2.334 30 Y HA 0.665 5.217 4.550 0.004 0.000 0.336 30 Y C -1.638 173.849 175.900 -0.688 0.000 0.960 30 Y CA -1.550 56.347 58.100 -0.337 0.000 1.164 30 Y CB 0.817 39.260 38.460 -0.030 0.000 1.155 30 Y HN 0.508 nan 8.280 nan 0.000 0.478 31 F N 4.371 123.901 119.950 -0.699 0.000 2.404 31 F HA 0.567 5.095 4.527 0.003 0.000 0.354 31 F C 0.512 175.667 175.800 -1.075 0.000 1.122 31 F CA -0.320 57.202 58.000 -0.795 0.000 1.080 31 F CB 1.829 40.459 39.000 -0.616 0.000 1.131 31 F HN 0.446 nan 8.300 nan 0.000 0.471 32 T N 1.524 115.564 114.554 -0.855 0.000 2.841 32 T HA 0.680 5.032 4.350 0.004 0.000 0.296 32 T C -0.169 174.152 174.700 -0.631 0.000 1.166 32 T CA -0.627 60.993 62.100 -0.799 0.000 1.007 32 T CB 1.363 69.790 68.868 -0.736 0.000 1.253 32 T HN 0.782 nan 8.240 nan 0.000 0.511 33 G N 1.599 109.964 108.800 -0.725 0.000 2.467 33 G HA2 0.475 4.437 3.960 0.004 0.000 0.257 33 G HA3 0.475 4.437 3.960 0.004 0.000 0.257 33 G C -0.081 174.608 174.900 -0.351 0.000 1.227 33 G CA -0.311 44.346 45.100 -0.739 0.000 0.835 33 G HN 0.750 nan 8.290 nan 0.000 0.556 34 S N 0.206 115.939 115.700 0.057 0.000 2.603 34 S HA 0.269 4.741 4.470 0.004 0.000 0.268 34 S C 0.275 174.938 174.600 0.105 0.000 1.317 34 S CA -0.319 57.943 58.200 0.103 0.000 1.012 34 S CB 0.972 64.288 63.200 0.193 0.000 0.926 34 S HN 0.527 nan 8.310 nan 0.000 0.539 35 K N 1.748 122.201 120.400 0.089 0.000 2.159 35 K HA 0.299 4.621 4.320 0.004 0.000 0.266 35 K C -0.477 176.189 176.600 0.109 0.000 0.975 35 K CA -0.865 55.474 56.287 0.087 0.000 0.865 35 K CB 0.861 33.399 32.500 0.062 0.000 1.087 35 K HN 0.642 nan 8.250 nan 0.000 0.446 36 D N 1.163 121.632 120.400 0.115 0.000 2.380 36 D HA 0.054 4.696 4.640 0.004 0.000 0.254 36 D C 1.026 177.368 176.300 0.071 0.000 1.288 36 D CA -0.367 53.691 54.000 0.097 0.000 1.008 36 D CB 0.278 41.136 40.800 0.096 0.000 1.099 36 D HN 0.416 nan 8.370 nan 0.000 0.537 37 A N -0.559 122.297 122.820 0.059 0.000 1.978 37 A HA 0.016 4.338 4.320 0.004 0.000 0.220 37 A C 2.109 179.718 177.584 0.042 0.000 1.170 37 A CA 1.894 53.959 52.037 0.047 0.000 0.636 37 A CB -1.517 17.508 19.000 0.040 0.000 0.810 37 A HN 0.678 nan 8.150 nan 0.000 0.448 38 G N -2.042 106.785 108.800 0.045 0.000 2.650 38 G HA2 0.321 4.283 3.960 0.004 0.000 0.214 38 G HA3 0.321 4.283 3.960 0.004 0.000 0.214 38 G C 1.183 176.106 174.900 0.039 0.000 1.136 38 G CA 0.656 45.780 45.100 0.039 0.000 0.789 38 G HN 1.703 nan 8.290 nan 0.000 0.536 39 G N -0.494 108.334 108.800 0.046 0.000 2.141 39 G HA2 -0.229 3.733 3.960 0.004 0.000 0.231 39 G HA3 -0.229 3.733 3.960 0.004 0.000 0.231 39 G C 0.246 175.173 174.900 0.044 0.000 0.984 39 G CA 0.123 45.248 45.100 0.043 0.000 0.660 39 G HN 0.588 nan 8.290 nan 0.000 0.525 40 K N 0.957 121.391 120.400 0.057 0.000 2.234 40 K HA 0.570 4.892 4.320 0.004 0.000 0.282 40 K C -0.055 176.589 176.600 0.074 0.000 1.039 40 K CA -0.209 56.115 56.287 0.062 0.000 0.928 40 K CB 1.387 33.931 32.500 0.074 0.000 1.039 40 K HN 0.117 nan 8.250 nan 0.000 0.470 41 S N 2.450 118.173 115.700 0.038 0.000 2.489 41 S HA 0.196 4.668 4.470 0.004 0.000 0.291 41 S C 0.597 175.208 174.600 0.017 0.000 1.151 41 S CA -0.972 57.210 58.200 -0.031 0.000 1.082 41 S CB 0.417 63.551 63.200 -0.110 0.000 1.019 41 S HN 0.818 nan 8.310 nan 0.000 0.492 42 W N 0.948 122.255 121.300 0.011 0.000 3.197 42 W HA 0.254 4.917 4.660 0.005 0.000 0.274 42 W C 0.282 176.803 176.519 0.004 0.000 1.297 42 W CA -0.452 56.902 57.345 0.015 0.000 1.662 42 W CB -0.664 28.813 29.460 0.028 0.000 1.106 42 W HN 0.540 nan 8.180 nan 0.000 0.663 43 C N 4.919 123.896 119.300 -0.539 0.000 2.250 43 C HA 0.380 4.842 4.460 0.004 0.000 0.319 43 C C -0.673 174.164 174.990 -0.256 0.000 1.124 43 C CA -2.012 56.699 59.018 -0.513 0.000 1.527 43 C CB -0.032 27.056 27.740 -1.086 0.000 2.001 43 C HN -0.124 nan 8.230 nan 0.000 0.435 44 P HA -0.106 nan 4.420 nan 0.000 0.215 44 P C 0.896 178.163 177.300 -0.056 0.000 1.157 44 P CA 1.698 64.768 63.100 -0.051 0.000 0.868 44 P CB 0.230 31.927 31.700 -0.004 0.000 0.788 45 D N -1.676 118.689 120.400 -0.059 0.000 2.218 45 D HA -0.125 4.517 4.640 0.004 0.000 0.204 45 D C 1.745 178.019 176.300 -0.043 0.000 0.976 45 D CA 0.831 54.808 54.000 -0.039 0.000 0.853 45 D CB -0.914 39.867 40.800 -0.031 0.000 0.939 45 D HN 0.167 nan 8.370 nan 0.000 0.481 46 C N -0.296 118.938 119.300 -0.111 0.000 2.440 46 C HA -0.033 4.429 4.460 0.004 0.000 0.278 46 C C 2.799 177.793 174.990 0.006 0.000 1.295 46 C CA 0.061 59.029 59.018 -0.082 0.000 1.738 46 C CB -0.704 26.872 27.740 -0.274 0.000 1.987 46 C HN 0.196 nan 8.230 nan 0.000 0.492 47 V N 0.627 120.517 119.914 -0.041 0.000 2.343 47 V HA -0.229 3.893 4.120 0.004 0.000 0.247 47 V C 2.614 178.714 176.094 0.010 0.000 1.051 47 V CA 1.740 64.035 62.300 -0.008 0.000 1.036 47 V CB -0.723 31.084 31.823 -0.026 0.000 0.654 47 V HN 0.566 nan 8.190 nan 0.000 0.451 48 Q N -0.460 119.342 119.800 0.003 0.000 2.230 48 Q HA -0.031 4.311 4.340 0.004 0.000 0.202 48 Q C 2.306 178.314 176.000 0.013 0.000 0.963 48 Q CA 1.625 57.431 55.803 0.006 0.000 0.866 48 Q CB -0.209 28.530 28.738 0.002 0.000 0.931 48 Q HN 0.669 nan 8.270 nan 0.000 0.452 49 A N 0.509 123.350 122.820 0.036 0.000 2.030 49 A HA -0.101 4.221 4.320 0.004 0.000 0.215 49 A C 1.890 179.476 177.584 0.004 0.000 1.164 49 A CA 0.768 52.831 52.037 0.043 0.000 0.697 49 A CB -0.196 18.866 19.000 0.104 0.000 0.827 49 A HN 0.344 nan 8.150 nan 0.000 0.457 50 E N 0.288 120.507 120.200 0.032 0.000 2.070 50 E HA -0.179 4.173 4.350 0.004 0.000 0.197 50 E C -0.820 175.724 176.600 -0.093 0.000 1.004 50 E CA 1.753 58.121 56.400 -0.054 0.000 0.805 50 E CB -0.570 29.185 29.700 0.091 0.000 0.744 50 E HN 0.422 nan 8.360 nan 0.000 0.451 51 P HA -0.132 nan 4.420 nan 0.000 0.218 51 P C 1.322 178.580 177.300 -0.070 0.000 1.149 51 P CA 0.960 64.025 63.100 -0.058 0.000 0.817 51 P CB 0.104 31.783 31.700 -0.035 0.000 0.785 52 V N -0.672 119.206 119.914 -0.061 0.000 2.307 52 V HA -0.171 3.951 4.120 0.004 0.000 0.245 52 V C 2.434 178.487 176.094 -0.068 0.000 1.045 52 V CA 1.600 63.869 62.300 -0.053 0.000 1.024 52 V CB -1.187 30.615 31.823 -0.035 0.000 0.651 52 V HN -0.036 nan 8.190 nan 0.000 0.449 53 V N -0.007 119.840 119.914 -0.112 0.000 2.343 53 V HA -0.250 3.872 4.120 0.004 0.000 0.247 53 V C 2.601 178.593 176.094 -0.170 0.000 1.051 53 V CA 2.057 64.289 62.300 -0.115 0.000 1.036 53 V CB -0.772 30.861 31.823 -0.317 0.000 0.654 53 V HN 0.460 nan 8.190 nan 0.000 0.451 54 R N -0.266 120.094 120.500 -0.234 0.000 2.115 54 R HA -0.184 4.158 4.340 0.004 0.000 0.230 54 R C 2.316 178.472 176.300 -0.239 0.000 1.111 54 R CA 1.436 57.359 56.100 -0.295 0.000 0.976 54 R CB -0.211 29.967 30.300 -0.204 0.000 0.870 54 R HN 0.504 nan 8.270 nan 0.000 0.445 55 E N 0.181 120.297 120.200 -0.140 0.000 2.150 55 E HA -0.091 4.261 4.350 0.004 0.000 0.193 55 E C 1.840 178.405 176.600 -0.059 0.000 0.985 55 E CA 1.412 57.761 56.400 -0.085 0.000 0.814 55 E CB -0.314 29.361 29.700 -0.043 0.000 0.752 55 E HN 0.342 nan 8.360 nan 0.000 0.466 56 G N 0.300 109.068 108.800 -0.055 0.000 2.471 56 G HA2 -0.183 3.780 3.960 0.004 0.000 0.219 56 G HA3 -0.183 3.780 3.960 0.004 0.000 0.219 56 G C 1.406 176.143 174.900 -0.272 0.000 1.125 56 G CA 0.496 45.619 45.100 0.040 0.000 0.775 56 G HN 0.299 nan 8.290 nan 0.000 0.548 57 L N -0.226 120.610 121.223 -0.644 0.000 2.353 57 L HA -0.033 4.309 4.340 0.004 0.000 0.220 57 L C 2.605 179.149 176.870 -0.543 0.000 1.133 57 L CA 0.819 55.035 54.840 -1.039 0.000 0.798 57 L CB -0.145 41.268 42.059 -1.077 0.000 0.922 57 L HN 0.219 nan 8.230 nan 0.000 0.445 58 K N -1.081 119.158 120.400 -0.268 0.000 2.439 58 K HA -0.075 4.247 4.320 0.004 0.000 0.197 58 K C 1.343 177.768 176.600 -0.292 0.000 1.041 58 K CA 0.636 56.798 56.287 -0.208 0.000 0.970 58 K CB -0.007 32.379 32.500 -0.191 0.000 0.773 58 K HN 0.484 nan 8.250 nan 0.000 0.479 59 H N -0.289 118.663 119.070 -0.197 0.000 2.586 59 H HA 0.192 4.750 4.556 0.003 0.000 0.273 59 H C 0.558 175.810 175.328 -0.126 0.000 0.997 59 H CA -0.204 55.776 56.048 -0.113 0.000 1.177 59 H CB 0.595 30.329 29.762 -0.047 0.000 1.471 59 H HN 0.047 nan 8.280 nan 0.000 0.538 60 I N 2.984 123.438 120.570 -0.194 0.000 2.752 60 I HA -0.100 4.073 4.170 0.004 0.000 0.287 60 I C 0.786 176.896 176.117 -0.013 0.000 1.188 60 I CA 0.169 61.350 61.300 -0.198 0.000 1.427 60 I CB 0.681 38.395 38.000 -0.477 0.000 1.365 60 I HN 0.159 nan 8.210 nan 0.000 0.585 61 S N 5.159 120.906 115.700 0.078 0.000 2.565 61 S HA 0.228 4.700 4.470 0.004 0.000 0.274 61 S C -0.168 174.505 174.600 0.123 0.000 1.309 61 S CA -0.978 57.285 58.200 0.105 0.000 1.043 61 S CB 0.849 64.132 63.200 0.139 0.000 0.939 61 S HN 0.515 nan 8.310 nan 0.000 0.504 62 E N 0.934 121.191 120.200 0.095 0.000 2.467 62 E HA 0.307 4.659 4.350 0.004 0.000 0.264 62 E C 1.201 177.870 176.600 0.114 0.000 1.020 62 E CA 0.763 57.220 56.400 0.095 0.000 0.945 62 E CB -0.069 29.667 29.700 0.059 0.000 0.942 62 E HN 1.133 nan 8.360 nan 0.000 0.449 63 G N 1.236 110.107 108.800 0.118 0.000 2.143 63 G HA2 -0.284 3.678 3.960 0.004 0.000 0.249 63 G HA3 -0.284 3.678 3.960 0.004 0.000 0.249 63 G C 0.081 175.077 174.900 0.160 0.000 0.981 63 G CA -0.018 45.154 45.100 0.119 0.000 0.665 63 G HN 0.528 nan 8.290 nan 0.000 0.528 64 C N -0.630 118.799 119.300 0.215 0.000 2.401 64 C HA 0.834 5.297 4.460 0.004 0.000 0.356 64 C C 0.705 175.867 174.990 0.288 0.000 1.192 64 C CA -0.702 58.483 59.018 0.280 0.000 2.028 64 C CB 1.821 29.817 27.740 0.428 0.000 2.344 64 C HN 0.422 nan 8.230 nan 0.000 0.525 65 V N 1.519 121.601 119.914 0.280 0.000 2.604 65 V HA 0.476 4.598 4.120 0.004 0.000 0.305 65 V C -0.873 175.413 176.094 0.320 0.000 1.043 65 V CA -0.369 62.056 62.300 0.209 0.000 0.888 65 V CB 1.532 33.345 31.823 -0.016 0.000 0.995 65 V HN 0.698 nan 8.190 nan 0.000 0.429 66 F N 5.770 125.794 119.950 0.123 0.000 2.449 66 F HA 0.689 5.219 4.527 0.005 0.000 0.342 66 F C -0.467 175.385 175.800 0.087 0.000 1.127 66 F CA -0.926 57.148 58.000 0.124 0.000 0.975 66 F CB 1.042 40.028 39.000 -0.023 0.000 1.146 66 F HN 0.343 nan 8.300 nan 0.000 0.444 67 I N 7.426 127.686 120.570 -0.517 0.000 2.330 67 I HA 0.158 4.330 4.170 0.004 0.000 0.289 67 I C -1.253 174.471 176.117 -0.654 0.000 1.001 67 I CA -0.992 60.046 61.300 -0.436 0.000 1.193 67 I CB 1.128 38.997 38.000 -0.219 0.000 1.345 67 I HN 0.553 nan 8.210 nan 0.000 0.461 68 Y N 7.268 127.239 120.300 -0.549 0.000 2.383 68 Y HA 0.361 4.913 4.550 0.003 0.000 0.344 68 Y C -0.290 175.496 175.900 -0.190 0.000 0.986 68 Y CA -0.455 57.443 58.100 -0.337 0.000 1.175 68 Y CB 1.015 39.427 38.460 -0.080 0.000 1.152 68 Y HN 0.629 nan 8.280 nan 0.000 0.511 69 C N 8.047 127.003 119.300 -0.573 0.000 2.322 69 C HA 0.445 4.907 4.460 0.004 0.000 0.324 69 C C -0.765 173.938 174.990 -0.478 0.000 1.249 69 C CA -0.549 58.231 59.018 -0.397 0.000 1.453 69 C CB -0.095 27.403 27.740 -0.404 0.000 2.145 69 C HN 0.898 nan 8.230 nan 0.000 0.466 70 Q N 3.892 123.534 119.800 -0.264 0.000 2.314 70 Q HA 0.194 4.536 4.340 0.004 0.000 0.257 70 Q C 1.170 177.103 176.000 -0.111 0.000 0.975 70 Q CA -0.275 55.400 55.803 -0.213 0.000 0.933 70 Q CB 1.735 30.443 28.738 -0.049 0.000 1.195 70 Q HN 0.854 nan 8.270 nan 0.000 0.426 71 V N 0.264 120.047 119.914 -0.218 0.000 2.871 71 V HA 0.269 4.391 4.120 0.004 0.000 0.256 71 V C 0.771 176.976 176.094 0.185 0.000 1.082 71 V CA 1.171 63.352 62.300 -0.199 0.000 1.105 71 V CB -0.712 30.787 31.823 -0.541 0.000 0.713 71 V HN 0.907 nan 8.190 nan 0.000 0.473 72 G N -0.303 108.611 108.800 0.189 0.000 2.315 72 G HA2 0.085 4.047 3.960 0.004 0.000 0.296 72 G HA3 0.085 4.047 3.960 0.004 0.000 0.296 72 G C -1.187 173.931 174.900 0.364 0.000 1.289 72 G CA -0.436 44.771 45.100 0.179 0.000 0.996 72 G HN 0.303 nan 8.290 nan 0.000 0.487 73 E N 0.130 120.451 120.200 0.202 0.000 2.371 73 E HA 0.252 4.604 4.350 0.004 0.000 0.257 73 E C 1.431 177.789 176.600 -0.403 0.000 1.134 73 E CA -0.405 55.999 56.400 0.007 0.000 0.919 73 E CB 1.319 31.012 29.700 -0.012 0.000 1.025 73 E HN 0.660 nan 8.360 nan 0.000 0.438 74 K N 1.292 120.976 120.400 -1.193 0.000 2.044 74 K HA -0.159 4.163 4.320 0.004 0.000 0.210 74 K C -0.940 175.372 176.600 -0.481 0.000 1.049 74 K CA 1.648 57.134 56.287 -1.335 0.000 0.927 74 K CB -0.829 31.031 32.500 -1.067 0.000 0.713 74 K HN 0.174 nan 8.250 nan 0.000 0.443 75 P HA -0.165 nan 4.420 nan 0.000 0.218 75 P C 0.797 178.061 177.300 -0.059 0.000 1.148 75 P CA 1.053 64.078 63.100 -0.125 0.000 0.822 75 P CB -0.085 31.574 31.700 -0.069 0.000 0.784 76 Y N -1.354 118.894 120.300 -0.087 0.000 2.220 76 Y HA -0.129 4.423 4.550 0.003 0.000 0.291 76 Y C 2.317 178.244 175.900 0.045 0.000 1.129 76 Y CA 1.202 59.304 58.100 0.003 0.000 1.161 76 Y CB -0.827 37.681 38.460 0.079 0.000 0.997 76 Y HN -0.004 nan 8.280 nan 0.000 0.522 77 W N 1.920 123.172 121.300 -0.081 0.000 2.363 77 W HA -0.192 4.470 4.660 0.004 0.000 0.296 77 W C 1.516 177.924 176.519 -0.184 0.000 1.212 77 W CA 1.721 59.003 57.345 -0.104 0.000 1.260 77 W CB -0.015 29.445 29.460 -0.001 0.000 1.131 77 W HN 0.106 nan 8.180 nan 0.000 0.530 78 K N -0.001 120.214 120.400 -0.308 0.000 2.283 78 K HA -0.152 4.170 4.320 0.004 0.000 0.202 78 K C 0.512 176.890 176.600 -0.371 0.000 1.048 78 K CA 0.613 56.693 56.287 -0.346 0.000 0.948 78 K CB -0.530 31.853 32.500 -0.195 0.000 0.742 78 K HN -0.106 nan 8.250 nan 0.000 0.458 79 D N 1.745 121.919 120.400 -0.377 0.000 2.412 79 D HA -0.032 4.610 4.640 0.004 0.000 0.257 79 D C -1.531 174.533 176.300 -0.394 0.000 1.217 79 D CA -1.755 52.040 54.000 -0.342 0.000 0.897 79 D CB 1.186 41.772 40.800 -0.357 0.000 1.132 79 D HN 0.004 nan 8.370 nan 0.000 0.493 80 P HA -0.083 nan 4.420 nan 0.000 0.230 80 P C 0.338 177.477 177.300 -0.268 0.000 1.158 80 P CA 0.527 63.454 63.100 -0.290 0.000 0.769 80 P CB 0.448 32.023 31.700 -0.209 0.000 0.807 81 N N 0.370 118.919 118.700 -0.252 0.000 2.270 81 N HA 0.003 4.745 4.740 0.004 0.000 0.198 81 N C 0.457 175.812 175.510 -0.258 0.000 1.117 81 N CA -0.021 52.897 53.050 -0.219 0.000 0.845 81 N CB -0.493 37.895 38.487 -0.165 0.000 0.980 81 N HN 0.361 nan 8.380 nan 0.000 0.486 82 N N 0.628 119.116 118.700 -0.353 0.000 2.453 82 N HA -0.023 4.719 4.740 0.004 0.000 0.253 82 N C 0.523 175.862 175.510 -0.285 0.000 1.252 82 N CA 0.102 52.927 53.050 -0.375 0.000 0.917 82 N CB 0.791 38.853 38.487 -0.709 0.000 1.117 82 N HN -0.168 nan 8.380 nan 0.000 0.442 83 D N 0.481 120.693 120.400 -0.314 0.000 2.190 83 D HA -0.160 4.482 4.640 0.004 0.000 0.200 83 D C 1.177 177.058 176.300 -0.698 0.000 0.992 83 D CA 1.292 54.875 54.000 -0.694 0.000 0.854 83 D CB -0.201 39.873 40.800 -1.210 0.000 0.936 83 D HN 0.529 nan 8.370 nan 0.000 0.462 84 F N 1.235 121.083 119.950 -0.170 0.000 2.146 84 F HA -0.051 4.479 4.527 0.004 0.000 0.298 84 F C 2.630 178.351 175.800 -0.132 0.000 1.096 84 F CA 0.905 58.880 58.000 -0.041 0.000 1.275 84 F CB -0.292 38.828 39.000 0.200 0.000 1.008 84 F HN -0.176 nan 8.300 nan 0.000 0.480 85 R N 0.700 121.183 120.500 -0.028 0.000 2.066 85 R HA -0.148 4.194 4.340 0.004 0.000 0.232 85 R C 2.196 178.414 176.300 -0.137 0.000 1.131 85 R CA 1.838 57.855 56.100 -0.138 0.000 0.955 85 R CB -0.431 29.699 30.300 -0.283 0.000 0.851 85 R HN 0.343 nan 8.270 nan 0.000 0.432 86 K N 0.053 120.343 120.400 -0.184 0.000 2.103 86 K HA -0.019 4.303 4.320 0.004 0.000 0.204 86 K C 1.333 177.846 176.600 -0.144 0.000 1.052 86 K CA 1.774 57.961 56.287 -0.166 0.000 0.945 86 K CB -0.120 32.265 32.500 -0.191 0.000 0.722 86 K HN 0.182 nan 8.250 nan 0.000 0.443 87 N N 0.259 118.842 118.700 -0.195 0.000 2.387 87 N HA 0.122 4.864 4.740 0.004 0.000 0.176 87 N C 1.303 176.839 175.510 0.042 0.000 1.022 87 N CA 0.468 53.454 53.050 -0.106 0.000 0.883 87 N CB 0.236 38.581 38.487 -0.236 0.000 1.019 87 N HN 0.040 nan 8.380 nan 0.000 0.435 88 L N 0.518 121.776 121.223 0.058 0.000 2.664 88 L HA 0.259 4.601 4.340 0.004 0.000 0.233 88 L C 0.004 176.894 176.870 0.033 0.000 1.113 88 L CA 0.046 54.961 54.840 0.124 0.000 0.896 88 L CB 0.205 42.379 42.059 0.192 0.000 1.163 88 L HN 0.009 nan 8.230 nan 0.000 0.497 89 K N 0.162 120.558 120.400 -0.007 0.000 3.129 89 K HA -0.142 4.180 4.320 0.004 0.000 0.273 89 K C -0.335 176.252 176.600 -0.022 0.000 1.123 89 K CA 0.132 56.406 56.287 -0.022 0.000 0.800 89 K CB -2.008 30.484 32.500 -0.012 0.000 1.238 89 K HN 0.094 nan 8.250 nan 0.000 0.492 90 V N 1.926 121.820 119.914 -0.032 0.000 2.368 90 V HA 0.087 4.209 4.120 0.004 0.000 0.266 90 V C 1.436 177.609 176.094 0.131 0.000 1.045 90 V CA 0.633 62.907 62.300 -0.042 0.000 0.899 90 V CB 1.195 32.825 31.823 -0.322 0.000 1.006 90 V HN 0.444 nan 8.190 nan 0.000 0.470 91 T N 1.026 115.658 114.554 0.129 0.000 3.085 91 T HA 0.672 5.024 4.350 0.004 0.000 0.264 91 T C 0.173 175.076 174.700 0.337 0.000 1.019 91 T CA 0.371 62.549 62.100 0.131 0.000 0.910 91 T CB 0.475 69.351 68.868 0.013 0.000 1.059 91 T HN 0.870 nan 8.240 nan 0.000 0.542 92 A N 0.926 124.006 122.820 0.434 0.000 2.604 92 A HA 0.745 5.067 4.320 0.004 0.000 0.295 92 A C -1.042 176.569 177.584 0.045 0.000 1.067 92 A CA -0.727 51.521 52.037 0.352 0.000 0.683 92 A CB 1.546 20.645 19.000 0.165 0.000 1.281 92 A HN 0.983 nan 8.150 nan 0.000 0.407 93 V N -0.630 119.195 119.914 -0.148 0.000 2.735 93 V HA 0.905 5.028 4.120 0.004 0.000 0.310 93 V C -2.815 173.130 176.094 -0.248 0.000 1.061 93 V CA -2.120 59.941 62.300 -0.398 0.000 0.913 93 V CB 1.755 33.090 31.823 -0.812 0.000 1.005 93 V HN 0.802 nan 8.190 nan 0.000 0.428 94 P HA 0.439 nan 4.420 nan 0.000 0.277 94 P C -0.470 176.753 177.300 -0.129 0.000 1.240 94 P CA 0.127 63.061 63.100 -0.277 0.000 0.798 94 P CB 1.403 33.033 31.700 -0.117 0.000 0.979 95 T N 2.130 116.606 114.554 -0.130 0.000 2.921 95 T HA 0.401 4.754 4.350 0.004 0.000 0.297 95 T C -0.996 173.822 174.700 0.197 0.000 1.013 95 T CA -0.315 61.823 62.100 0.064 0.000 0.990 95 T CB 0.921 69.837 68.868 0.080 0.000 1.023 95 T HN 0.245 nan 8.240 nan 0.000 0.447 96 L N 4.810 126.178 121.223 0.241 0.000 2.319 96 L HA 0.806 5.148 4.340 0.004 0.000 0.281 96 L C -1.421 175.603 176.870 0.256 0.000 1.005 96 L CA -0.765 54.254 54.840 0.300 0.000 0.828 96 L CB 1.006 43.194 42.059 0.216 0.000 1.227 96 L HN 0.591 nan 8.230 nan 0.000 0.415 97 L N 4.348 125.775 121.223 0.340 0.000 2.362 97 L HA 0.573 4.915 4.340 0.004 0.000 0.271 97 L C -0.696 176.375 176.870 0.335 0.000 1.002 97 L CA -0.416 54.622 54.840 0.330 0.000 0.818 97 L CB 1.618 43.937 42.059 0.433 0.000 1.298 97 L HN 0.653 nan 8.230 nan 0.000 0.420 98 K N 4.081 124.614 120.400 0.221 0.000 2.266 98 K HA 0.187 4.509 4.320 0.004 0.000 0.274 98 K C -1.153 175.504 176.600 0.094 0.000 1.090 98 K CA -0.638 55.678 56.287 0.048 0.000 0.925 98 K CB 0.227 32.720 32.500 -0.011 0.000 1.225 98 K HN 0.667 nan 8.250 nan 0.000 0.458 99 Y N 2.915 123.231 120.300 0.026 0.000 2.895 99 Y HA -0.028 4.524 4.550 0.003 0.000 0.334 99 Y C 1.364 177.291 175.900 0.045 0.000 1.261 99 Y CA 2.254 60.413 58.100 0.098 0.000 1.560 99 Y CB 0.526 39.059 38.460 0.122 0.000 1.253 99 Y HN 0.973 nan 8.280 nan 0.000 0.582 100 G N 2.910 111.413 108.800 -0.495 0.000 2.205 100 G HA2 -0.284 3.679 3.960 0.004 0.000 0.261 100 G HA3 -0.284 3.679 3.960 0.004 0.000 0.261 100 G C 0.236 175.054 174.900 -0.137 0.000 0.980 100 G CA 0.605 45.507 45.100 -0.329 0.000 0.632 100 G HN 1.170 nan 8.290 nan 0.000 0.533 101 T N -3.153 111.351 114.554 -0.083 0.000 2.883 101 T HA 0.796 5.148 4.350 0.004 0.000 0.284 101 T C -1.160 173.533 174.700 -0.012 0.000 1.041 101 T CA -0.521 61.559 62.100 -0.034 0.000 1.007 101 T CB 2.800 71.659 68.868 -0.014 0.000 1.220 101 T HN -0.017 nan 8.240 nan 0.000 0.552 102 P HA 0.115 nan 4.420 nan 0.000 0.230 102 P C -0.037 177.282 177.300 0.032 0.000 1.168 102 P CA 0.276 63.385 63.100 0.014 0.000 0.793 102 P CB 0.044 31.750 31.700 0.010 0.000 0.851 103 Q N 2.239 122.063 119.800 0.039 0.000 2.239 103 Q HA 0.067 4.409 4.340 0.004 0.000 0.286 103 Q C 0.381 176.427 176.000 0.076 0.000 1.102 103 Q CA 1.025 56.861 55.803 0.055 0.000 0.936 103 Q CB -0.155 28.624 28.738 0.068 0.000 1.127 103 Q HN 0.387 nan 8.270 nan 0.000 0.380 104 K N 1.256 121.696 120.400 0.066 0.000 2.562 104 K HA 0.610 4.932 4.320 0.004 0.000 0.267 104 K C -1.486 175.149 176.600 0.058 0.000 0.938 104 K CA -0.804 55.534 56.287 0.085 0.000 0.840 104 K CB 1.315 33.870 32.500 0.093 0.000 1.390 104 K HN 0.324 nan 8.250 nan 0.000 0.428 105 L N 2.002 123.263 121.223 0.064 0.000 2.346 105 L HA 0.665 5.007 4.340 0.004 0.000 0.276 105 L C -0.906 176.001 176.870 0.061 0.000 1.006 105 L CA -1.323 53.543 54.840 0.044 0.000 0.817 105 L CB 2.126 44.196 42.059 0.018 0.000 1.272 105 L HN 0.440 nan 8.230 nan 0.000 0.421 106 V N 1.655 121.596 119.914 0.046 0.000 2.735 106 V HA 0.407 4.529 4.120 0.004 0.000 0.310 106 V C 0.224 176.339 176.094 0.034 0.000 1.061 106 V CA -0.525 61.801 62.300 0.043 0.000 0.913 106 V CB 1.667 33.514 31.823 0.041 0.000 1.005 106 V HN 0.967 nan 8.190 nan 0.000 0.428 107 E N 1.541 121.757 120.200 0.027 0.000 3.357 107 E HA -0.346 4.006 4.350 0.004 0.000 0.416 107 E C 1.582 178.197 176.600 0.025 0.000 1.565 107 E CA 1.571 57.984 56.400 0.021 0.000 1.422 107 E CB -1.204 28.511 29.700 0.025 0.000 1.536 107 E HN 0.717 nan 8.360 nan 0.000 0.459 108 S N 0.842 116.554 115.700 0.020 0.000 2.469 108 S HA -0.159 4.314 4.470 0.004 0.000 0.238 108 S C 1.531 176.139 174.600 0.014 0.000 0.998 108 S CA 1.400 59.610 58.200 0.016 0.000 0.957 108 S CB -0.250 62.958 63.200 0.013 0.000 0.764 108 S HN 0.260 nan 8.310 nan 0.000 0.514 109 E N 0.105 120.315 120.200 0.017 0.000 2.204 109 E HA -0.116 4.236 4.350 0.004 0.000 0.195 109 E C 1.600 178.205 176.600 0.008 0.000 0.990 109 E CA 0.900 57.306 56.400 0.010 0.000 0.821 109 E CB -0.186 29.521 29.700 0.012 0.000 0.750 109 E HN 0.494 nan 8.360 nan 0.000 0.477 110 C N 0.369 119.687 119.300 0.029 0.000 2.491 110 C HA 0.031 4.493 4.460 0.004 0.000 0.277 110 C C 2.037 177.037 174.990 0.018 0.000 1.455 110 C CA 0.233 59.275 59.018 0.040 0.000 1.758 110 C CB -0.825 26.983 27.740 0.114 0.000 1.745 110 C HN 0.368 nan 8.230 nan 0.000 0.558 111 L N -0.052 121.177 121.223 0.010 0.000 2.585 111 L HA 0.080 4.422 4.340 0.004 0.000 0.226 111 L C 0.510 177.374 176.870 -0.011 0.000 1.113 111 L CA 0.616 55.456 54.840 0.001 0.000 0.876 111 L CB -0.246 41.815 42.059 0.004 0.000 1.072 111 L HN 0.314 nan 8.230 nan 0.000 0.468 112 Q N 0.390 120.180 119.800 -0.016 0.000 2.390 112 Q HA 0.313 4.655 4.340 0.004 0.000 0.249 112 Q C 0.978 176.954 176.000 -0.039 0.000 0.996 112 Q CA 0.064 55.853 55.803 -0.024 0.000 0.899 112 Q CB 1.677 30.402 28.738 -0.021 0.000 1.216 112 Q HN 0.138 nan 8.270 nan 0.000 0.465 113 A N 4.363 127.158 122.820 -0.042 0.000 1.917 113 A HA -0.292 4.030 4.320 0.004 0.000 0.219 113 A C 1.682 179.215 177.584 -0.085 0.000 1.182 113 A CA 1.988 53.989 52.037 -0.060 0.000 0.633 113 A CB -0.395 18.573 19.000 -0.053 0.000 0.819 113 A HN 0.821 nan 8.150 nan 0.000 0.448 114 N N 0.257 118.915 118.700 -0.070 0.000 2.069 114 N HA -0.171 4.571 4.740 0.004 0.000 0.191 114 N C 1.442 176.906 175.510 -0.077 0.000 1.031 114 N CA 1.757 54.763 53.050 -0.074 0.000 0.852 114 N CB -0.672 37.786 38.487 -0.048 0.000 1.018 114 N HN 0.335 nan 8.380 nan 0.000 0.423 115 L N 1.177 122.362 121.223 -0.064 0.000 2.056 115 L HA -0.029 4.313 4.340 0.004 0.000 0.207 115 L C 2.666 179.472 176.870 -0.107 0.000 1.078 115 L CA 0.730 55.530 54.840 -0.066 0.000 0.749 115 L CB -0.870 41.162 42.059 -0.047 0.000 0.901 115 L HN -0.020 nan 8.230 nan 0.000 0.433 116 V N -0.632 119.208 119.914 -0.122 0.000 2.295 116 V HA -0.287 3.835 4.120 0.004 0.000 0.246 116 V C 2.426 178.404 176.094 -0.193 0.000 1.049 116 V CA 1.656 63.839 62.300 -0.194 0.000 1.024 116 V CB -0.506 31.250 31.823 -0.112 0.000 0.648 116 V HN 0.478 nan 8.190 nan 0.000 0.447 117 E N -0.567 119.549 120.200 -0.140 0.000 2.077 117 E HA -0.271 4.081 4.350 0.004 0.000 0.193 117 E C 2.154 178.696 176.600 -0.096 0.000 0.989 117 E CA 1.605 57.903 56.400 -0.169 0.000 0.800 117 E CB -0.226 29.268 29.700 -0.344 0.000 0.746 117 E HN 0.507 nan 8.360 nan 0.000 0.452 118 M N 0.475 120.021 119.600 -0.091 0.000 2.279 118 M HA -0.144 4.338 4.480 0.004 0.000 0.264 118 M C 2.040 178.326 176.300 -0.024 0.000 1.062 118 M CA 0.831 56.106 55.300 -0.042 0.000 1.099 118 M CB 0.169 32.747 32.600 -0.036 0.000 1.394 118 M HN 0.117 nan 8.290 nan 0.000 0.426 119 L N -0.775 120.388 121.223 -0.100 0.000 2.095 119 L HA -0.009 4.334 4.340 0.004 0.000 0.204 119 L C 1.517 178.356 176.870 -0.053 0.000 1.080 119 L CA 1.748 56.533 54.840 -0.093 0.000 0.759 119 L CB -0.549 41.362 42.059 -0.246 0.000 0.914 119 L HN 0.175 nan 8.230 nan 0.000 0.439 120 F N -0.789 119.069 119.950 -0.153 0.000 2.367 120 F HA 0.005 4.533 4.527 0.001 0.000 0.298 120 F C 2.422 178.161 175.800 -0.102 0.000 1.094 120 F CA 0.677 58.458 58.000 -0.365 0.000 1.409 120 F CB -1.139 37.605 39.000 -0.427 0.000 1.064 120 F HN -0.004 nan 8.300 nan 0.000 0.528 121 S N -0.212 115.580 115.700 0.153 0.000 2.534 121 S HA -0.200 4.272 4.470 0.004 0.000 0.217 121 S C 1.025 175.724 174.600 0.164 0.000 1.097 121 S CA 1.092 59.375 58.200 0.137 0.000 1.288 121 S CB -0.390 62.864 63.200 0.089 0.000 1.109 121 S HN 0.297 nan 8.310 nan 0.000 0.398 122 E N 0.000 120.289 120.200 0.149 0.000 2.725 122 E HA 0.000 4.352 4.350 0.004 0.000 0.291 122 E CA 0.000 56.493 56.400 0.156 0.000 0.976 122 E CB 0.000 29.764 29.700 0.106 0.000 0.812 122 E HN 0.000 nan 8.360 nan 0.000 0.440