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 2p8v_1_A DATA FIRST_RESID 5 DATA SEQUENCE STAREQPIFS TRAHVFQIDP ATKRNWIPAG KHALTVSYFY DATRNVYRII DATA SEQUENCE SIGGAKAIIN STVTPNMTFT KTSQKFGQWA DSRANTVYGL GFASEQHLTQ DATA SEQUENCE FAEKFQEVKE AARLARE 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.630 174.600 0.050 0.000 1.055 5 S CA 0.000 58.224 58.200 0.039 0.000 1.107 5 S CB 0.000 63.213 63.200 0.022 0.000 0.593 6 T N 2.302 116.880 114.554 0.040 0.000 3.169 6 T HA 0.543 4.889 4.350 -0.008 0.000 0.250 6 T C 0.622 175.345 174.700 0.037 0.000 1.111 6 T CA 0.627 62.749 62.100 0.038 0.000 1.010 6 T CB -0.460 68.422 68.868 0.025 0.000 0.984 6 T HN 0.514 nan 8.240 nan 0.000 0.537 7 A N 1.060 123.907 122.820 0.045 0.000 2.466 7 A HA 0.370 4.686 4.320 -0.008 0.000 0.238 7 A C 1.438 179.036 177.584 0.023 0.000 1.074 7 A CA -0.254 51.805 52.037 0.037 0.000 0.774 7 A CB 0.220 19.252 19.000 0.054 0.000 1.015 7 A HN 0.632 nan 8.150 nan 0.000 0.498 8 R N -0.033 120.464 120.500 -0.005 0.000 2.075 8 R HA -0.044 4.291 4.340 -0.008 0.000 0.232 8 R C 0.497 176.756 176.300 -0.070 0.000 1.126 8 R CA 1.548 57.622 56.100 -0.043 0.000 0.963 8 R CB 0.109 30.378 30.300 -0.050 0.000 0.858 8 R HN 0.835 nan 8.270 nan 0.000 0.435 9 E N 1.097 121.280 120.200 -0.028 0.000 2.216 9 E HA 0.125 4.471 4.350 -0.008 0.000 0.260 9 E C -1.318 175.365 176.600 0.138 0.000 0.880 9 E CA -0.285 56.113 56.400 -0.003 0.000 0.765 9 E CB 1.303 30.953 29.700 -0.084 0.000 1.174 9 E HN 0.070 nan 8.360 nan 0.000 0.417 10 Q N 5.299 125.225 119.800 0.208 0.000 2.314 10 Q HA 0.343 4.678 4.340 -0.008 0.000 0.259 10 Q C -2.241 173.933 176.000 0.291 0.000 0.951 10 Q CA -2.147 53.799 55.803 0.239 0.000 0.909 10 Q CB 1.794 30.662 28.738 0.216 0.000 1.236 10 Q HN 0.391 nan 8.270 nan 0.000 0.444 11 P HA 0.014 nan 4.420 nan 0.000 0.271 11 P C -0.240 177.010 177.300 -0.083 0.000 1.216 11 P CA 0.081 63.111 63.100 -0.117 0.000 0.776 11 P CB 1.254 32.923 31.700 -0.051 0.000 0.881 12 I N 1.794 122.279 120.570 -0.142 0.000 3.673 12 I HA 0.283 4.448 4.170 -0.008 0.000 0.281 12 I C 0.765 176.937 176.117 0.092 0.000 1.182 12 I CA 0.655 61.961 61.300 0.010 0.000 1.391 12 I CB -0.235 37.807 38.000 0.070 0.000 1.383 12 I HN 0.322 nan 8.210 nan 0.000 0.456 13 F N 0.465 120.356 119.950 -0.098 0.000 2.650 13 F HA 0.558 5.080 4.527 -0.008 0.000 0.310 13 F C -1.270 174.537 175.800 0.012 0.000 1.112 13 F CA -0.294 57.697 58.000 -0.015 0.000 0.986 13 F CB 1.710 40.726 39.000 0.027 0.000 1.285 13 F HN -0.280 nan 8.300 nan 0.000 0.440 14 S N 3.228 118.691 115.700 -0.396 0.000 2.541 14 S HA 0.771 5.236 4.470 -0.008 0.000 0.280 14 S C -0.934 173.437 174.600 -0.381 0.000 1.112 14 S CA -0.643 57.433 58.200 -0.206 0.000 0.925 14 S CB 2.121 65.247 63.200 -0.122 0.000 1.067 14 S HN 0.882 nan 8.310 nan 0.000 0.479 15 T N 1.311 115.850 114.554 -0.025 0.000 2.731 15 T HA 0.571 4.916 4.350 -0.008 0.000 0.300 15 T C -1.804 172.985 174.700 0.149 0.000 1.283 15 T CA -0.783 61.370 62.100 0.088 0.000 1.005 15 T CB 1.017 70.090 68.868 0.343 0.000 1.420 15 T HN 0.425 nan 8.240 nan 0.000 0.503 16 R N 0.602 121.198 120.500 0.160 0.000 2.664 16 R HA 0.913 5.248 4.340 -0.008 0.000 0.286 16 R C -0.830 175.492 176.300 0.037 0.000 0.967 16 R CA -0.716 55.418 56.100 0.057 0.000 0.933 16 R CB 1.461 31.764 30.300 0.005 0.000 1.146 16 R HN 0.892 nan 8.270 nan 0.000 0.468 17 A N 1.243 123.997 122.820 -0.110 0.000 2.583 17 A HA 0.417 4.732 4.320 -0.008 0.000 0.292 17 A C -1.737 175.702 177.584 -0.241 0.000 1.045 17 A CA -0.822 51.073 52.037 -0.237 0.000 0.672 17 A CB 0.872 19.499 19.000 -0.622 0.000 1.283 17 A HN 0.773 nan 8.150 nan 0.000 0.419 18 H N -0.220 118.752 119.070 -0.164 0.000 2.548 18 H HA 0.519 5.071 4.556 -0.007 0.000 0.331 18 H C -0.002 175.165 175.328 -0.268 0.000 1.093 18 H CA 0.294 56.228 56.048 -0.190 0.000 1.367 18 H CB 1.326 31.034 29.762 -0.090 0.000 1.455 18 H HN 0.444 nan 8.280 nan 0.000 0.519 19 V N 4.801 124.512 119.914 -0.337 0.000 2.532 19 V HA 0.386 4.501 4.120 -0.008 0.000 0.295 19 V C -0.493 175.308 176.094 -0.487 0.000 1.041 19 V CA -0.465 61.689 62.300 -0.242 0.000 0.926 19 V CB 0.679 32.427 31.823 -0.125 0.000 0.992 19 V HN 0.539 nan 8.190 nan 0.000 0.457 20 F N 1.197 121.218 119.950 0.118 0.000 2.664 20 F HA 0.697 5.219 4.527 -0.009 0.000 0.317 20 F C -0.053 175.952 175.800 0.341 0.000 1.108 20 F CA -0.814 57.319 58.000 0.222 0.000 0.957 20 F CB 1.995 41.131 39.000 0.228 0.000 1.365 20 F HN 0.306 nan 8.300 nan 0.000 0.475 21 Q N 1.004 121.162 119.800 0.597 0.000 2.340 21 Q HA 0.462 4.798 4.340 -0.008 0.000 0.276 21 Q C -1.484 174.615 176.000 0.164 0.000 1.048 21 Q CA -1.051 54.953 55.803 0.334 0.000 0.832 21 Q CB 3.620 32.403 28.738 0.075 0.000 1.373 21 Q HN 0.581 nan 8.270 nan 0.000 0.409 22 I N 3.080 123.498 120.570 -0.255 0.000 2.692 22 I HA -0.070 4.096 4.170 -0.008 0.000 0.284 22 I C 0.101 176.042 176.117 -0.292 0.000 1.159 22 I CA 0.283 61.225 61.300 -0.596 0.000 1.423 22 I CB 0.539 38.074 38.000 -0.776 0.000 1.380 22 I HN 0.531 nan 8.210 nan 0.000 0.580 23 D N 8.727 128.975 120.400 -0.255 0.000 2.450 23 D HA -0.009 4.627 4.640 -0.008 0.000 0.247 23 D C -1.956 174.251 176.300 -0.155 0.000 1.162 23 D CA -1.116 52.794 54.000 -0.151 0.000 0.879 23 D CB 1.099 41.827 40.800 -0.121 0.000 1.163 23 D HN 0.378 nan 8.370 nan 0.000 0.472 24 P HA -0.180 nan 4.420 nan 0.000 0.220 24 P C 1.234 178.480 177.300 -0.090 0.000 1.148 24 P CA 1.093 64.129 63.100 -0.107 0.000 0.803 24 P CB 0.194 31.845 31.700 -0.082 0.000 0.782 25 A N 0.590 123.362 122.820 -0.080 0.000 1.855 25 A HA -0.108 4.207 4.320 -0.008 0.000 0.215 25 A C 2.228 179.768 177.584 -0.074 0.000 1.191 25 A CA 2.750 54.748 52.037 -0.066 0.000 0.613 25 A CB -1.546 17.421 19.000 -0.055 0.000 0.829 25 A HN 0.396 nan 8.150 nan 0.000 0.442 26 T N -5.233 109.267 114.554 -0.091 0.000 2.975 26 T HA 0.233 4.578 4.350 -0.008 0.000 0.257 26 T C 0.497 175.121 174.700 -0.126 0.000 1.003 26 T CA 0.579 62.623 62.100 -0.094 0.000 0.932 26 T CB -0.115 68.702 68.868 -0.085 0.000 1.087 26 T HN 0.446 nan 8.240 nan 0.000 0.512 27 K N 0.668 120.967 120.400 -0.169 0.000 3.069 27 K HA -0.199 4.117 4.320 -0.008 0.000 0.267 27 K C 0.729 177.165 176.600 -0.274 0.000 1.082 27 K CA 0.397 56.543 56.287 -0.234 0.000 0.782 27 K CB -0.690 31.701 32.500 -0.180 0.000 1.230 27 K HN 0.301 nan 8.250 nan 0.000 0.488 28 R N 0.018 120.362 120.500 -0.260 0.000 2.215 28 R HA 0.134 4.470 4.340 -0.008 0.000 0.190 28 R C 0.471 176.589 176.300 -0.303 0.000 0.968 28 R CA 0.360 56.316 56.100 -0.240 0.000 1.122 28 R CB -0.014 30.203 30.300 -0.138 0.000 1.151 28 R HN 0.170 nan 8.270 nan 0.000 0.582 29 N N 0.645 119.198 118.700 -0.245 0.000 2.499 29 N HA 0.070 4.805 4.740 -0.008 0.000 0.281 29 N C -0.701 174.669 175.510 -0.234 0.000 1.098 29 N CA -0.016 52.928 53.050 -0.176 0.000 0.979 29 N CB 0.669 39.110 38.487 -0.077 0.000 1.121 29 N HN -0.025 nan 8.380 nan 0.000 0.466 30 W N 1.731 123.000 121.300 -0.052 0.000 2.316 30 W HA 0.376 5.030 4.660 -0.009 0.000 0.311 30 W C 0.031 176.592 176.519 0.069 0.000 1.217 30 W CA -0.568 56.769 57.345 -0.012 0.000 1.199 30 W CB 0.763 30.142 29.460 -0.136 0.000 1.202 30 W HN 0.165 nan 8.180 nan 0.000 0.528 31 I N 5.635 126.435 120.570 0.384 0.000 2.362 31 I HA 0.264 4.430 4.170 -0.008 0.000 0.289 31 I C -2.148 174.169 176.117 0.333 0.000 0.994 31 I CA -3.309 58.155 61.300 0.272 0.000 1.158 31 I CB 0.951 39.027 38.000 0.128 0.000 1.315 31 I HN 0.070 nan 8.210 nan 0.000 0.451 32 P HA 0.154 nan 4.420 nan 0.000 0.268 32 P C -0.616 176.642 177.300 -0.071 0.000 1.205 32 P CA -0.114 62.977 63.100 -0.014 0.000 0.771 32 P CB 0.767 32.447 31.700 -0.033 0.000 0.858 33 A N 3.042 125.755 122.820 -0.178 0.000 2.431 33 A HA 0.597 4.913 4.320 -0.008 0.000 0.318 33 A C 0.711 178.209 177.584 -0.144 0.000 1.330 33 A CA -0.004 51.977 52.037 -0.092 0.000 0.804 33 A CB -0.540 18.453 19.000 -0.012 0.000 1.135 33 A HN 0.763 nan 8.150 nan 0.000 0.483 34 G N 2.325 111.042 108.800 -0.139 0.000 2.325 34 G HA2 -0.242 3.714 3.960 -0.008 0.000 0.248 34 G HA3 -0.242 3.714 3.960 -0.008 0.000 0.248 34 G C 0.788 175.531 174.900 -0.263 0.000 1.108 34 G CA 0.728 45.730 45.100 -0.163 0.000 0.881 34 G HN 1.308 nan 8.290 nan 0.000 0.494 35 K N -0.915 119.310 120.400 -0.291 0.000 3.046 35 K HA -0.371 3.944 4.320 -0.008 0.000 0.195 35 K C 1.113 177.597 176.600 -0.194 0.000 0.864 35 K CA 2.575 58.680 56.287 -0.303 0.000 0.820 35 K CB -0.596 31.626 32.500 -0.464 0.000 1.598 35 K HN 0.874 nan 8.250 nan 0.000 0.561 36 H N -0.700 118.343 119.070 -0.046 0.000 2.547 36 H HA 0.450 5.002 4.556 -0.007 0.000 0.362 36 H C 0.145 175.243 175.328 -0.382 0.000 1.181 36 H CA -0.590 55.389 56.048 -0.114 0.000 1.376 36 H CB 1.077 30.788 29.762 -0.086 0.000 1.488 36 H HN 0.409 nan 8.280 nan 0.000 0.583 37 A N 2.089 124.569 122.820 -0.567 0.000 2.483 37 A HA 0.370 4.685 4.320 -0.008 0.000 0.238 37 A C -0.353 177.067 177.584 -0.275 0.000 1.070 37 A CA -0.044 51.561 52.037 -0.720 0.000 0.770 37 A CB -0.063 18.572 19.000 -0.608 0.000 1.008 37 A HN 0.549 nan 8.150 nan 0.000 0.497 38 L N 0.244 121.339 121.223 -0.214 0.000 2.341 38 L HA 0.459 4.794 4.340 -0.008 0.000 0.254 38 L C 0.061 176.895 176.870 -0.059 0.000 1.040 38 L CA -0.868 53.911 54.840 -0.101 0.000 0.837 38 L CB 2.326 44.338 42.059 -0.079 0.000 1.425 38 L HN 0.632 nan 8.230 nan 0.000 0.414 39 T N 1.271 115.819 114.554 -0.010 0.000 2.832 39 T HA 0.448 4.793 4.350 -0.008 0.000 0.296 39 T C -0.374 174.362 174.700 0.060 0.000 0.968 39 T CA -0.233 61.885 62.100 0.031 0.000 1.107 39 T CB 1.073 69.969 68.868 0.046 0.000 0.916 39 T HN 0.203 nan 8.240 nan 0.000 0.517 40 V N 3.509 123.482 119.914 0.098 0.000 2.487 40 V HA 0.627 4.743 4.120 -0.008 0.000 0.298 40 V C -0.206 176.022 176.094 0.222 0.000 1.028 40 V CA -0.710 61.671 62.300 0.135 0.000 0.860 40 V CB 1.924 33.799 31.823 0.087 0.000 0.991 40 V HN 0.986 nan 8.190 nan 0.000 0.427 41 S N 2.748 118.557 115.700 0.181 0.000 2.627 41 S HA 0.785 5.250 4.470 -0.008 0.000 0.283 41 S C -1.550 173.058 174.600 0.014 0.000 1.127 41 S CA -0.694 57.587 58.200 0.134 0.000 0.863 41 S CB 1.735 64.891 63.200 -0.073 0.000 1.121 41 S HN 0.511 nan 8.310 nan 0.000 0.479 42 Y N 0.517 120.823 120.300 0.010 0.000 2.341 42 Y HA 0.658 5.203 4.550 -0.008 0.000 0.337 42 Y C -0.625 175.179 175.900 -0.159 0.000 1.014 42 Y CA -0.500 57.590 58.100 -0.016 0.000 1.111 42 Y CB 0.913 39.317 38.460 -0.094 0.000 1.194 42 Y HN 0.526 nan 8.280 nan 0.000 0.462 43 F N 1.681 121.766 119.950 0.224 0.000 2.577 43 F HA 0.371 4.893 4.527 -0.008 0.000 0.318 43 F C -1.029 174.830 175.800 0.099 0.000 1.065 43 F CA -1.297 56.788 58.000 0.141 0.000 0.929 43 F CB 1.521 40.560 39.000 0.064 0.000 1.237 43 F HN 0.333 nan 8.300 nan 0.000 0.468 44 Y N 2.446 122.797 120.300 0.084 0.000 2.342 44 Y HA 0.306 4.851 4.550 -0.008 0.000 0.338 44 Y C -0.520 175.292 175.900 -0.146 0.000 0.965 44 Y CA -1.373 56.571 58.100 -0.260 0.000 1.159 44 Y CB 0.700 38.942 38.460 -0.363 0.000 1.157 44 Y HN 0.480 nan 8.280 nan 0.000 0.486 45 D N 5.438 125.413 120.400 -0.707 0.000 2.453 45 D HA 0.209 4.845 4.640 -0.008 0.000 0.223 45 D C 0.773 176.542 176.300 -0.886 0.000 1.183 45 D CA 0.352 54.010 54.000 -0.570 0.000 0.933 45 D CB 1.103 41.711 40.800 -0.320 0.000 1.038 45 D HN 0.823 nan 8.370 nan 0.000 0.513 46 A N 3.000 125.355 122.820 -0.776 0.000 2.125 46 A HA -0.116 4.199 4.320 -0.008 0.000 0.219 46 A C 1.990 179.416 177.584 -0.264 0.000 1.156 46 A CA 1.199 52.921 52.037 -0.525 0.000 0.671 46 A CB -0.111 18.801 19.000 -0.147 0.000 0.794 46 A HN 0.542 nan 8.150 nan 0.000 0.459 47 T N -0.758 113.658 114.554 -0.229 0.000 2.942 47 T HA -0.007 4.338 4.350 -0.008 0.000 0.265 47 T C 1.800 176.426 174.700 -0.122 0.000 1.062 47 T CA 1.214 63.233 62.100 -0.135 0.000 1.139 47 T CB -0.058 68.745 68.868 -0.108 0.000 0.883 47 T HN 0.552 nan 8.240 nan 0.000 0.468 48 R N 0.646 121.046 120.500 -0.166 0.000 2.404 48 R HA 0.288 4.623 4.340 -0.008 0.000 0.237 48 R C 0.318 176.554 176.300 -0.107 0.000 0.907 48 R CA -0.064 55.970 56.100 -0.111 0.000 1.063 48 R CB 0.122 30.368 30.300 -0.091 0.000 1.134 48 R HN 0.373 nan 8.270 nan 0.000 0.529 49 N N 0.844 119.424 118.700 -0.199 0.000 2.756 49 N HA -0.158 4.577 4.740 -0.008 0.000 0.248 49 N C -0.945 174.558 175.510 -0.012 0.000 1.062 49 N CA 0.246 53.238 53.050 -0.097 0.000 0.696 49 N CB -0.457 38.057 38.487 0.046 0.000 0.946 49 N HN 0.112 nan 8.380 nan 0.000 0.548 50 V N -2.189 117.623 119.914 -0.170 0.000 3.078 50 V HA 0.733 4.848 4.120 -0.008 0.000 0.311 50 V C -0.787 175.254 176.094 -0.089 0.000 1.138 50 V CA -0.988 61.324 62.300 0.019 0.000 1.007 50 V CB 1.506 33.348 31.823 0.032 0.000 1.045 50 V HN 0.102 nan 8.190 nan 0.000 0.432 51 Y N 1.406 121.764 120.300 0.097 0.000 2.387 51 Y HA 0.841 5.386 4.550 -0.008 0.000 0.336 51 Y C 0.628 176.576 175.900 0.080 0.000 1.067 51 Y CA -0.709 57.466 58.100 0.125 0.000 1.114 51 Y CB 1.810 40.316 38.460 0.077 0.000 1.208 51 Y HN 0.595 nan 8.280 nan 0.000 0.458 52 R N 2.869 123.511 120.500 0.236 0.000 2.744 52 R HA 0.635 4.970 4.340 -0.008 0.000 0.279 52 R C -1.516 174.891 176.300 0.177 0.000 0.977 52 R CA -0.998 55.208 56.100 0.176 0.000 0.906 52 R CB 2.485 32.863 30.300 0.130 0.000 1.197 52 R HN 0.618 nan 8.270 nan 0.000 0.463 53 I N 3.739 124.355 120.570 0.077 0.000 2.321 53 I HA 0.383 4.548 4.170 -0.008 0.000 0.291 53 I C -0.252 175.924 176.117 0.098 0.000 0.998 53 I CA -0.374 60.906 61.300 -0.032 0.000 1.227 53 I CB 0.979 38.893 38.000 -0.143 0.000 1.368 53 I HN 0.334 nan 8.210 nan 0.000 0.466 54 I N 4.916 125.591 120.570 0.176 0.000 2.608 54 I HA 0.438 4.603 4.170 -0.008 0.000 0.295 54 I C -0.284 175.928 176.117 0.158 0.000 1.049 54 I CA -0.494 60.907 61.300 0.168 0.000 1.063 54 I CB 2.231 40.343 38.000 0.186 0.000 1.248 54 I HN 0.424 nan 8.210 nan 0.000 0.424 55 S N 6.189 121.941 115.700 0.087 0.000 2.668 55 S HA 0.589 5.054 4.470 -0.008 0.000 0.277 55 S C -1.136 173.488 174.600 0.041 0.000 1.170 55 S CA -0.561 57.679 58.200 0.067 0.000 0.994 55 S CB 0.870 64.089 63.200 0.031 0.000 1.051 55 S HN 0.358 nan 8.310 nan 0.000 0.484 56 I N 3.815 124.410 120.570 0.042 0.000 2.359 56 I HA 0.621 4.787 4.170 -0.008 0.000 0.294 56 I C 0.800 176.926 176.117 0.015 0.000 0.987 56 I CA -0.361 60.953 61.300 0.024 0.000 1.225 56 I CB 0.941 38.956 38.000 0.024 0.000 1.366 56 I HN 0.808 nan 8.210 nan 0.000 0.466 57 G N 2.583 111.389 108.800 0.010 0.000 2.741 57 G HA2 0.509 4.464 3.960 -0.008 0.000 0.293 57 G HA3 0.509 4.464 3.960 -0.008 0.000 0.293 57 G C 0.265 175.170 174.900 0.009 0.000 1.457 57 G CA -0.207 44.896 45.100 0.006 0.000 1.098 57 G HN 0.978 nan 8.290 nan 0.000 0.536 58 G N 0.768 109.578 108.800 0.016 0.000 2.323 58 G HA2 0.161 4.117 3.960 -0.008 0.000 0.292 58 G HA3 0.161 4.117 3.960 -0.008 0.000 0.292 58 G C 1.195 176.101 174.900 0.010 0.000 1.040 58 G CA 1.310 46.420 45.100 0.016 0.000 0.942 58 G HN 2.657 nan 8.290 nan 0.000 0.506 59 A N -2.226 120.599 122.820 0.009 0.000 2.847 59 A HA -0.175 4.140 4.320 -0.008 0.000 0.263 59 A C 0.787 178.374 177.584 0.005 0.000 1.391 59 A CA 2.610 54.651 52.037 0.005 0.000 0.866 59 A CB -1.581 17.422 19.000 0.004 0.000 1.057 59 A HN 1.386 nan 8.150 nan 0.000 0.673 60 K N -1.103 119.302 120.400 0.007 0.000 2.375 60 K HA 0.694 5.009 4.320 -0.008 0.000 0.249 60 K C -0.082 176.526 176.600 0.014 0.000 0.942 60 K CA -0.146 56.147 56.287 0.010 0.000 0.806 60 K CB 2.099 34.607 32.500 0.013 0.000 1.227 60 K HN 0.842 nan 8.250 nan 0.000 0.430 61 A N 3.984 126.815 122.820 0.017 0.000 2.671 61 A HA 0.137 4.453 4.320 -0.008 0.000 0.306 61 A C 1.096 178.704 177.584 0.040 0.000 1.473 61 A CA -0.343 51.708 52.037 0.022 0.000 1.155 61 A CB -0.586 18.424 19.000 0.018 0.000 1.123 61 A HN 0.667 nan 8.150 nan 0.000 0.545 62 I N 1.534 122.125 120.570 0.035 0.000 2.335 62 I HA -0.115 4.051 4.170 -0.008 0.000 0.251 62 I C 0.702 176.864 176.117 0.074 0.000 1.129 62 I CA 1.570 62.902 61.300 0.053 0.000 1.402 62 I CB -0.837 37.177 38.000 0.025 0.000 1.069 62 I HN 0.485 nan 8.210 nan 0.000 0.424 63 I N 0.318 120.894 120.570 0.011 0.000 2.569 63 I HA 0.254 4.420 4.170 -0.008 0.000 0.290 63 I C -0.419 175.688 176.117 -0.016 0.000 1.088 63 I CA -0.463 60.776 61.300 -0.102 0.000 1.047 63 I CB 2.128 40.001 38.000 -0.212 0.000 1.237 63 I HN -0.092 nan 8.210 nan 0.000 0.421 64 N N 3.164 121.876 118.700 0.019 0.000 2.785 64 N HA 0.104 4.839 4.740 -0.008 0.000 0.224 64 N C -1.458 174.133 175.510 0.134 0.000 1.448 64 N CA -0.080 53.014 53.050 0.073 0.000 0.748 64 N CB 1.096 39.621 38.487 0.064 0.000 1.385 64 N HN 0.508 nan 8.380 nan 0.000 0.538 65 S N 0.628 116.427 115.700 0.166 0.000 2.442 65 S HA 0.479 4.945 4.470 -0.008 0.000 0.297 65 S C -0.262 174.472 174.600 0.224 0.000 1.131 65 S CA -0.178 58.201 58.200 0.299 0.000 1.092 65 S CB 0.371 63.909 63.200 0.562 0.000 0.998 65 S HN 0.322 nan 8.310 nan 0.000 0.478 66 T N 4.623 119.300 114.554 0.205 0.000 2.780 66 T HA 0.271 4.616 4.350 -0.008 0.000 0.294 66 T C -0.149 174.633 174.700 0.138 0.000 0.949 66 T CA -0.407 61.782 62.100 0.148 0.000 1.074 66 T CB 0.784 69.726 68.868 0.124 0.000 0.910 66 T HN 0.487 nan 8.240 nan 0.000 0.501 67 V N 5.628 125.583 119.914 0.069 0.000 2.405 67 V HA 0.261 4.377 4.120 -0.008 0.000 0.264 67 V C 1.104 177.197 176.094 -0.002 0.000 1.048 67 V CA -0.574 61.697 62.300 -0.050 0.000 0.966 67 V CB -0.016 31.654 31.823 -0.255 0.000 1.015 67 V HN 1.089 nan 8.190 nan 0.000 0.477 68 T N 3.154 117.733 114.554 0.042 0.000 2.944 68 T HA 0.423 4.769 4.350 -0.008 0.000 0.284 68 T C -1.764 172.954 174.700 0.030 0.000 1.010 68 T CA -2.171 59.963 62.100 0.056 0.000 1.025 68 T CB 1.819 70.745 68.868 0.097 0.000 1.079 68 T HN 0.333 nan 8.240 nan 0.000 0.516 69 P HA -0.099 nan 4.420 nan 0.000 0.217 69 P C 0.864 178.191 177.300 0.045 0.000 1.148 69 P CA 1.109 64.219 63.100 0.016 0.000 0.834 69 P CB 0.056 31.768 31.700 0.021 0.000 0.783 70 N N -2.342 116.405 118.700 0.078 0.000 2.204 70 N HA 0.156 4.891 4.740 -0.008 0.000 0.219 70 N C 0.322 175.928 175.510 0.160 0.000 1.151 70 N CA -0.010 53.101 53.050 0.103 0.000 0.867 70 N CB 0.093 38.631 38.487 0.085 0.000 1.043 70 N HN 0.251 nan 8.380 nan 0.000 0.516 71 M N 1.253 120.975 119.600 0.203 0.000 2.228 71 M HA 0.047 4.522 4.480 -0.008 0.000 0.351 71 M C 0.277 176.835 176.300 0.430 0.000 1.233 71 M CA 0.534 56.029 55.300 0.326 0.000 1.129 71 M CB 0.685 33.499 32.600 0.356 0.000 1.604 71 M HN 0.027 nan 8.290 nan 0.000 0.457 72 T N 0.810 115.593 114.554 0.382 0.000 2.876 72 T HA 0.570 4.915 4.350 -0.008 0.000 0.289 72 T C -1.068 173.678 174.700 0.077 0.000 1.014 72 T CA -0.773 61.480 62.100 0.255 0.000 0.986 72 T CB 1.320 70.282 68.868 0.157 0.000 1.021 72 T HN 0.434 nan 8.240 nan 0.000 0.458 73 F N 3.429 123.096 119.950 -0.473 0.000 2.427 73 F HA 0.607 5.130 4.527 -0.007 0.000 0.346 73 F C 0.140 175.835 175.800 -0.175 0.000 1.120 73 F CA -0.323 57.357 58.000 -0.534 0.000 1.033 73 F CB 1.481 39.726 39.000 -1.258 0.000 1.126 73 F HN 0.919 nan 8.300 nan 0.000 0.462 74 T N 2.766 116.970 114.554 -0.583 0.000 2.841 74 T HA 0.486 4.832 4.350 -0.008 0.000 0.283 74 T C -0.891 173.527 174.700 -0.471 0.000 1.000 74 T CA -1.154 60.737 62.100 -0.348 0.000 0.977 74 T CB 1.421 70.205 68.868 -0.139 0.000 0.979 74 T HN 0.585 nan 8.240 nan 0.000 0.446 75 K N 2.187 122.461 120.400 -0.210 0.000 2.297 75 K HA 0.388 4.703 4.320 -0.008 0.000 0.286 75 K C 0.902 177.491 176.600 -0.019 0.000 1.053 75 K CA -0.471 55.761 56.287 -0.093 0.000 0.940 75 K CB 0.802 33.323 32.500 0.035 0.000 1.019 75 K HN 0.876 nan 8.250 nan 0.000 0.475 76 T N -2.119 112.463 114.554 0.047 0.000 3.084 76 T HA 0.096 4.441 4.350 -0.008 0.000 0.270 76 T C 0.463 175.229 174.700 0.110 0.000 1.008 76 T CA -0.269 61.894 62.100 0.106 0.000 0.900 76 T CB 0.033 69.012 68.868 0.184 0.000 1.084 76 T HN 0.531 nan 8.240 nan 0.000 0.538 77 S N -0.039 115.733 115.700 0.121 0.000 2.724 77 S HA 0.331 4.797 4.470 -0.008 0.000 0.278 77 S C -0.193 174.471 174.600 0.107 0.000 1.190 77 S CA -0.819 57.436 58.200 0.092 0.000 0.860 77 S CB 0.927 64.173 63.200 0.076 0.000 1.206 77 S HN 0.030 nan 8.310 nan 0.000 0.507 78 Q N -0.031 119.826 119.800 0.095 0.000 2.403 78 Q HA 0.277 4.612 4.340 -0.008 0.000 0.203 78 Q C 0.547 176.635 176.000 0.146 0.000 0.932 78 Q CA 0.453 56.317 55.803 0.101 0.000 0.945 78 Q CB -0.005 28.777 28.738 0.074 0.000 1.045 78 Q HN 0.546 nan 8.270 nan 0.000 0.511 79 K N -1.203 119.312 120.400 0.192 0.000 2.554 79 K HA 0.157 4.472 4.320 -0.008 0.000 0.211 79 K C -0.706 176.139 176.600 0.408 0.000 1.226 79 K CA -0.184 56.271 56.287 0.280 0.000 1.025 79 K CB 1.103 33.738 32.500 0.225 0.000 1.021 79 K HN -0.073 nan 8.250 nan 0.000 0.600 80 F N 0.781 120.811 119.950 0.134 0.000 2.508 80 F HA 0.655 5.179 4.527 -0.005 0.000 0.325 80 F C -0.206 175.636 175.800 0.071 0.000 1.090 80 F CA -0.516 57.519 58.000 0.058 0.000 0.945 80 F CB 1.994 40.895 39.000 -0.165 0.000 1.156 80 F HN -0.060 nan 8.300 nan 0.000 0.463 81 G N 3.624 112.041 108.800 -0.639 0.000 2.690 81 G HA2 0.578 4.533 3.960 -0.008 0.000 0.293 81 G HA3 0.578 4.533 3.960 -0.008 0.000 0.293 81 G C -2.276 172.124 174.900 -0.833 0.000 1.399 81 G CA -0.838 43.895 45.100 -0.611 0.000 0.890 81 G HN 0.843 nan 8.290 nan 0.000 0.485 82 Q N -1.278 118.093 119.800 -0.714 0.000 2.553 82 Q HA 0.798 5.134 4.340 -0.008 0.000 0.293 82 Q C -1.677 174.380 176.000 0.095 0.000 1.038 82 Q CA -1.275 54.429 55.803 -0.164 0.000 0.777 82 Q CB 2.537 31.335 28.738 0.100 0.000 1.487 82 Q HN 1.063 nan 8.270 nan 0.000 0.426 83 W N -0.211 121.175 121.300 0.142 0.000 3.479 83 W HA 0.826 5.483 4.660 -0.006 0.000 0.304 83 W C -1.994 174.681 176.519 0.260 0.000 1.243 83 W CA -0.877 56.589 57.345 0.201 0.000 1.202 83 W CB 0.878 30.549 29.460 0.352 0.000 1.346 83 W HN 0.836 nan 8.180 nan 0.000 0.539 84 A N 2.904 125.922 122.820 0.330 0.000 2.327 84 A HA 0.483 4.798 4.320 -0.008 0.000 0.283 84 A C -0.908 176.871 177.584 0.326 0.000 1.127 84 A CA -0.271 51.872 52.037 0.175 0.000 0.810 84 A CB 0.908 19.989 19.000 0.135 0.000 1.066 84 A HN 0.622 nan 8.150 nan 0.000 0.492 85 D N 1.842 122.362 120.400 0.200 0.000 2.446 85 D HA 0.230 4.865 4.640 -0.008 0.000 0.251 85 D C 1.205 177.601 176.300 0.162 0.000 1.137 85 D CA 0.272 54.454 54.000 0.303 0.000 0.890 85 D CB 1.022 42.063 40.800 0.401 0.000 1.071 85 D HN 0.429 nan 8.370 nan 0.000 0.528 86 S N 3.644 119.439 115.700 0.157 0.000 2.423 86 S HA -0.129 4.336 4.470 -0.008 0.000 0.231 86 S C 1.682 176.337 174.600 0.091 0.000 1.014 86 S CA 0.344 58.603 58.200 0.100 0.000 0.965 86 S CB 0.137 63.395 63.200 0.097 0.000 0.785 86 S HN 0.335 nan 8.310 nan 0.000 0.495 87 R N 1.878 122.451 120.500 0.122 0.000 2.073 87 R HA 0.229 4.565 4.340 -0.008 0.000 0.229 87 R C 2.518 178.876 176.300 0.096 0.000 1.120 87 R CA 1.417 57.581 56.100 0.106 0.000 0.967 87 R CB -1.416 28.959 30.300 0.126 0.000 0.862 87 R HN 0.595 nan 8.270 nan 0.000 0.436 88 A N 0.470 123.362 122.820 0.120 0.000 2.169 88 A HA -0.036 4.279 4.320 -0.008 0.000 0.212 88 A C 0.688 178.290 177.584 0.030 0.000 1.153 88 A CA 0.451 52.547 52.037 0.099 0.000 0.756 88 A CB -0.549 18.555 19.000 0.173 0.000 0.813 88 A HN 0.642 nan 8.150 nan 0.000 0.471 89 N N -1.360 117.351 118.700 0.018 0.000 2.756 89 N HA -0.157 4.578 4.740 -0.008 0.000 0.248 89 N C -0.176 175.285 175.510 -0.083 0.000 1.062 89 N CA 0.645 53.683 53.050 -0.020 0.000 0.696 89 N CB -0.976 37.503 38.487 -0.012 0.000 0.946 89 N HN 0.534 nan 8.380 nan 0.000 0.548 90 T N -1.273 113.197 114.554 -0.141 0.000 2.665 90 T HA 0.627 4.972 4.350 -0.008 0.000 0.303 90 T C -1.630 172.860 174.700 -0.350 0.000 1.334 90 T CA -0.301 61.632 62.100 -0.278 0.000 1.011 90 T CB 1.840 70.457 68.868 -0.419 0.000 1.573 90 T HN -0.014 nan 8.240 nan 0.000 0.492 91 V N 2.224 121.872 119.914 -0.442 0.000 2.623 91 V HA 0.529 4.644 4.120 -0.008 0.000 0.304 91 V C -1.457 174.392 176.094 -0.408 0.000 1.054 91 V CA -0.839 61.246 62.300 -0.358 0.000 0.882 91 V CB 1.390 33.096 31.823 -0.195 0.000 1.002 91 V HN 0.855 nan 8.190 nan 0.000 0.424 92 Y N 1.894 121.954 120.300 -0.400 0.000 2.361 92 Y HA 0.766 5.311 4.550 -0.007 0.000 0.332 92 Y C 0.849 176.614 175.900 -0.226 0.000 1.101 92 Y CA -0.396 57.432 58.100 -0.453 0.000 1.137 92 Y CB 2.174 39.905 38.460 -1.215 0.000 1.207 92 Y HN 0.725 nan 8.280 nan 0.000 0.463 93 G N 2.960 111.854 108.800 0.156 0.000 2.542 93 G HA2 0.712 4.668 3.960 -0.008 0.000 0.311 93 G HA3 0.712 4.668 3.960 -0.008 0.000 0.311 93 G C -1.837 172.963 174.900 -0.167 0.000 1.298 93 G CA -0.798 44.172 45.100 -0.216 0.000 0.973 93 G HN 0.530 nan 8.290 nan 0.000 0.487 94 L N 1.380 122.237 121.223 -0.610 0.000 2.385 94 L HA 0.663 4.999 4.340 -0.008 0.000 0.273 94 L C 0.406 176.979 176.870 -0.496 0.000 0.990 94 L CA -0.964 53.617 54.840 -0.432 0.000 0.821 94 L CB 2.620 44.325 42.059 -0.590 0.000 1.279 94 L HN 0.657 nan 8.230 nan 0.000 0.412 95 G N 2.316 111.078 108.800 -0.063 0.000 2.384 95 G HA2 0.627 4.582 3.960 -0.008 0.000 0.316 95 G HA3 0.627 4.582 3.960 -0.008 0.000 0.316 95 G C -0.937 173.896 174.900 -0.113 0.000 1.160 95 G CA -0.191 44.993 45.100 0.140 0.000 0.936 95 G HN 0.243 nan 8.290 nan 0.000 0.455 96 F N 1.303 121.354 119.950 0.168 0.000 2.411 96 F HA 0.497 5.019 4.527 -0.007 0.000 0.324 96 F C 1.565 177.411 175.800 0.077 0.000 1.086 96 F CA -0.402 57.668 58.000 0.116 0.000 1.028 96 F CB 1.837 40.930 39.000 0.155 0.000 1.284 96 F HN 0.488 nan 8.300 nan 0.000 0.501 97 A N 0.279 123.198 122.820 0.166 0.000 2.119 97 A HA 0.188 4.503 4.320 -0.008 0.000 0.217 97 A C 0.577 178.230 177.584 0.115 0.000 1.153 97 A CA 1.245 53.314 52.037 0.054 0.000 0.692 97 A CB -0.587 18.345 19.000 -0.114 0.000 0.799 97 A HN 0.663 nan 8.150 nan 0.000 0.458 98 S N -2.605 113.227 115.700 0.220 0.000 2.615 98 S HA 0.361 4.827 4.470 -0.008 0.000 0.269 98 S C 0.249 174.994 174.600 0.241 0.000 1.161 98 S CA 0.145 58.487 58.200 0.238 0.000 0.817 98 S CB 0.938 64.309 63.200 0.284 0.000 1.131 98 S HN 0.242 nan 8.310 nan 0.000 0.467 99 E N 0.416 120.714 120.200 0.164 0.000 2.153 99 E HA -0.222 4.123 4.350 -0.008 0.000 0.194 99 E C 1.816 178.466 176.600 0.082 0.000 0.988 99 E CA 1.425 57.898 56.400 0.121 0.000 0.811 99 E CB -0.193 29.560 29.700 0.088 0.000 0.746 99 E HN 0.694 nan 8.360 nan 0.000 0.466 100 Q N -0.629 119.220 119.800 0.082 0.000 2.124 100 Q HA -0.224 4.112 4.340 -0.008 0.000 0.202 100 Q C 1.671 177.626 176.000 -0.075 0.000 0.977 100 Q CA 1.828 57.629 55.803 -0.003 0.000 0.850 100 Q CB -0.068 28.652 28.738 -0.031 0.000 0.901 100 Q HN 0.471 nan 8.270 nan 0.000 0.429 101 H N -0.293 118.764 119.070 -0.022 0.000 2.389 101 H HA -0.115 4.437 4.556 -0.008 0.000 0.299 101 H C 1.744 176.769 175.328 -0.505 0.000 1.081 101 H CA 1.430 57.411 56.048 -0.112 0.000 1.345 101 H CB -0.027 29.769 29.762 0.056 0.000 1.393 101 H HN 0.244 nan 8.280 nan 0.000 0.520 102 L N 0.143 121.146 121.223 -0.366 0.000 2.046 102 L HA -0.160 4.175 4.340 -0.008 0.000 0.208 102 L C 2.003 178.762 176.870 -0.185 0.000 1.077 102 L CA 1.888 56.433 54.840 -0.492 0.000 0.747 102 L CB -0.944 41.133 42.059 0.031 0.000 0.896 102 L HN 0.169 nan 8.230 nan 0.000 0.432 103 T N -0.599 113.909 114.554 -0.076 0.000 2.684 103 T HA -0.245 4.100 4.350 -0.008 0.000 0.267 103 T C 1.840 176.499 174.700 -0.068 0.000 1.036 103 T CA 1.910 63.989 62.100 -0.036 0.000 1.148 103 T CB -0.225 68.630 68.868 -0.023 0.000 0.863 103 T HN 0.484 nan 8.240 nan 0.000 0.436 104 Q N -0.411 119.348 119.800 -0.068 0.000 2.061 104 Q HA -0.101 4.235 4.340 -0.008 0.000 0.204 104 Q C 2.046 177.995 176.000 -0.085 0.000 0.984 104 Q CA 1.583 57.387 55.803 0.001 0.000 0.846 104 Q CB -0.317 28.498 28.738 0.129 0.000 0.902 104 Q HN 0.498 nan 8.270 nan 0.000 0.421 105 F N 0.629 120.428 119.950 -0.252 0.000 2.134 105 F HA -0.171 4.352 4.527 -0.007 0.000 0.299 105 F C 2.118 177.657 175.800 -0.435 0.000 1.097 105 F CA 1.307 59.088 58.000 -0.365 0.000 1.264 105 F CB -0.328 38.477 39.000 -0.325 0.000 1.001 105 F HN 0.020 nan 8.300 nan 0.000 0.479 106 A N 0.005 122.679 122.820 -0.243 0.000 1.902 106 A HA -0.190 4.125 4.320 -0.008 0.000 0.217 106 A C 2.118 179.581 177.584 -0.201 0.000 1.181 106 A CA 1.835 53.748 52.037 -0.205 0.000 0.623 106 A CB -0.833 18.242 19.000 0.125 0.000 0.818 106 A HN 0.540 nan 8.150 nan 0.000 0.443 107 E N -0.625 119.452 120.200 -0.205 0.000 2.110 107 E HA -0.215 4.130 4.350 -0.008 0.000 0.193 107 E C 2.042 178.435 176.600 -0.345 0.000 0.988 107 E CA 1.361 57.638 56.400 -0.205 0.000 0.804 107 E CB -0.110 29.497 29.700 -0.156 0.000 0.745 107 E HN 0.468 nan 8.360 nan 0.000 0.458 108 K N 0.941 121.001 120.400 -0.567 0.000 2.148 108 K HA -0.132 4.183 4.320 -0.008 0.000 0.204 108 K C 1.660 177.678 176.600 -0.970 0.000 1.050 108 K CA 0.866 56.627 56.287 -0.876 0.000 0.942 108 K CB -0.468 31.172 32.500 -1.434 0.000 0.724 108 K HN 0.057 nan 8.250 nan 0.000 0.446 109 F N 1.252 120.623 119.950 -0.965 0.000 2.095 109 F HA -0.258 4.265 4.527 -0.007 0.000 0.298 109 F C 2.103 177.623 175.800 -0.467 0.000 1.104 109 F CA 1.676 59.251 58.000 -0.709 0.000 1.232 109 F CB -0.048 38.603 39.000 -0.582 0.000 0.987 109 F HN 0.104 nan 8.300 nan 0.000 0.475 110 Q N 0.462 120.200 119.800 -0.103 0.000 2.050 110 Q HA -0.221 4.114 4.340 -0.008 0.000 0.202 110 Q C 2.146 178.004 176.000 -0.237 0.000 0.980 110 Q CA 1.973 57.717 55.803 -0.098 0.000 0.840 110 Q CB -0.706 27.996 28.738 -0.060 0.000 0.898 110 Q HN 0.587 nan 8.270 nan 0.000 0.424 111 E N -0.021 119.990 120.200 -0.314 0.000 2.085 111 E HA -0.130 4.216 4.350 -0.008 0.000 0.194 111 E C 2.102 178.445 176.600 -0.428 0.000 0.994 111 E CA 1.162 57.364 56.400 -0.330 0.000 0.801 111 E CB 0.045 29.543 29.700 -0.338 0.000 0.743 111 E HN 0.055 nan 8.360 nan 0.000 0.453 112 V N 1.201 120.769 119.914 -0.576 0.000 2.548 112 V HA -0.198 3.917 4.120 -0.008 0.000 0.249 112 V C 1.997 177.692 176.094 -0.665 0.000 1.055 112 V CA 1.466 63.336 62.300 -0.718 0.000 1.065 112 V CB -0.231 31.132 31.823 -0.767 0.000 0.681 112 V HN 0.177 nan 8.190 nan 0.000 0.462 113 K N -0.119 119.976 120.400 -0.508 0.000 2.148 113 K HA -0.221 4.094 4.320 -0.008 0.000 0.204 113 K C 2.122 178.559 176.600 -0.272 0.000 1.050 113 K CA 1.484 57.556 56.287 -0.358 0.000 0.942 113 K CB -0.058 32.313 32.500 -0.216 0.000 0.724 113 K HN 0.419 nan 8.250 nan 0.000 0.446 114 E N 1.297 121.336 120.200 -0.269 0.000 2.077 114 E HA -0.172 4.173 4.350 -0.008 0.000 0.193 114 E C 1.721 178.183 176.600 -0.229 0.000 0.989 114 E CA 1.523 57.801 56.400 -0.204 0.000 0.800 114 E CB -0.124 29.463 29.700 -0.188 0.000 0.746 114 E HN 0.264 nan 8.360 nan 0.000 0.452 115 A N 0.908 123.505 122.820 -0.372 0.000 1.877 115 A HA -0.046 4.269 4.320 -0.008 0.000 0.216 115 A C 2.493 179.934 177.584 -0.239 0.000 1.186 115 A CA 2.149 53.953 52.037 -0.389 0.000 0.620 115 A CB -1.168 17.312 19.000 -0.867 0.000 0.822 115 A HN 0.420 nan 8.150 nan 0.000 0.443 116 A N -0.368 122.273 122.820 -0.298 0.000 1.940 116 A HA -0.193 4.123 4.320 -0.008 0.000 0.219 116 A C 2.247 179.811 177.584 -0.035 0.000 1.176 116 A CA 1.850 53.839 52.037 -0.079 0.000 0.631 116 A CB -0.514 18.428 19.000 -0.095 0.000 0.814 116 A HN 0.580 nan 8.150 nan 0.000 0.446 117 R N -0.318 120.139 120.500 -0.073 0.000 2.073 117 R HA -0.070 4.265 4.340 -0.008 0.000 0.234 117 R C 1.951 178.238 176.300 -0.021 0.000 1.134 117 R CA 1.694 57.771 56.100 -0.038 0.000 0.952 117 R CB -0.385 29.885 30.300 -0.051 0.000 0.850 117 R HN 0.526 nan 8.270 nan 0.000 0.433 118 L N 0.107 121.310 121.223 -0.034 0.000 2.093 118 L HA -0.046 4.289 4.340 -0.008 0.000 0.208 118 L C 2.705 179.586 176.870 0.018 0.000 1.085 118 L CA 0.999 55.831 54.840 -0.014 0.000 0.755 118 L CB -0.544 41.497 42.059 -0.029 0.000 0.904 118 L HN 0.325 nan 8.230 nan 0.000 0.435 119 A N 0.273 123.118 122.820 0.043 0.000 1.933 119 A HA -0.246 4.069 4.320 -0.008 0.000 0.218 119 A C 2.454 180.079 177.584 0.068 0.000 1.175 119 A CA 1.770 53.863 52.037 0.094 0.000 0.628 119 A CB -0.536 18.573 19.000 0.182 0.000 0.814 119 A HN 0.344 nan 8.150 nan 0.000 0.444 120 R N -0.786 119.743 120.500 0.048 0.000 2.115 120 R HA 0.032 4.367 4.340 -0.008 0.000 0.226 120 R C -0.078 176.240 176.300 0.029 0.000 1.100 120 R CA 0.985 57.109 56.100 0.039 0.000 0.980 120 R CB -0.089 30.230 30.300 0.032 0.000 0.875 120 R HN 0.649 nan 8.270 nan 0.000 0.445 121 E N 0.000 120.213 120.200 0.022 0.000 2.725 121 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 121 E CA 0.000 56.409 56.400 0.015 0.000 0.976 121 E CB 0.000 29.711 29.700 0.019 0.000 0.812 121 E HN 0.000 nan 8.360 nan 0.000 0.440