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 2g4g_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.977 174.990 -0.021 0.000 1.270 10 C CA 0.000 59.014 59.018 -0.007 0.000 1.963 10 C CB 0.000 27.732 27.740 -0.013 0.000 2.134 11 P HA 0.106 nan 4.420 nan 0.000 0.241 11 P C -0.116 177.116 177.300 -0.113 0.000 1.191 11 P CA 0.545 63.655 63.100 0.016 0.000 0.771 11 P CB 0.570 32.362 31.700 0.154 0.000 0.929 12 L N 0.068 121.124 121.223 -0.279 0.000 2.504 12 L HA 0.514 4.854 4.340 0.000 0.000 0.265 12 L C -0.974 175.756 176.870 -0.234 0.000 0.975 12 L CA -0.688 53.952 54.840 -0.334 0.000 0.864 12 L CB 1.666 43.317 42.059 -0.680 0.000 1.212 12 L HN -0.217 nan 8.230 nan 0.000 0.416 13 M N 4.652 124.133 119.600 -0.198 0.000 2.598 13 M HA 0.698 5.178 4.480 0.000 0.000 0.317 13 M C -1.646 174.527 176.300 -0.210 0.000 1.179 13 M CA -0.683 54.461 55.300 -0.261 0.000 0.936 13 M CB 2.241 34.636 32.600 -0.343 0.000 1.713 13 M HN 0.340 nan 8.290 nan 0.000 0.460 14 V N 3.520 123.304 119.914 -0.216 0.000 2.588 14 V HA 0.545 4.665 4.120 0.000 0.000 0.304 14 V C -0.801 175.201 176.094 -0.154 0.000 1.042 14 V CA -0.863 61.342 62.300 -0.159 0.000 0.877 14 V CB 2.133 33.878 31.823 -0.130 0.000 0.996 14 V HN 0.858 nan 8.190 nan 0.000 0.425 15 K N 3.464 123.789 120.400 -0.124 0.000 2.443 15 K HA 0.819 5.139 4.320 0.000 0.000 0.252 15 K C -1.916 174.625 176.600 -0.099 0.000 0.933 15 K CA -0.468 55.757 56.287 -0.103 0.000 0.792 15 K CB 2.266 34.716 32.500 -0.082 0.000 1.185 15 K HN 0.475 nan 8.250 nan 0.000 0.425 16 V N 5.392 125.238 119.914 -0.114 0.000 2.588 16 V HA 0.515 4.635 4.120 0.000 0.000 0.304 16 V C -0.563 175.448 176.094 -0.139 0.000 1.042 16 V CA -0.886 61.325 62.300 -0.148 0.000 0.877 16 V CB 1.513 33.198 31.823 -0.230 0.000 0.996 16 V HN 0.714 nan 8.190 nan 0.000 0.425 17 L N 2.827 123.984 121.223 -0.109 0.000 2.341 17 L HA 0.662 5.002 4.340 0.000 0.000 0.267 17 L C -0.835 176.002 176.870 -0.055 0.000 1.009 17 L CA -0.600 54.202 54.840 -0.064 0.000 0.819 17 L CB 2.305 44.358 42.059 -0.010 0.000 1.323 17 L HN 0.575 nan 8.230 nan 0.000 0.425 18 D N 0.940 121.341 120.400 0.003 0.000 2.392 18 D HA 0.375 5.015 4.640 0.000 0.000 0.228 18 D C 0.311 176.722 176.300 0.185 0.000 1.074 18 D CA -0.338 53.724 54.000 0.104 0.000 0.838 18 D CB 2.249 43.130 40.800 0.134 0.000 1.067 18 D HN 0.602 nan 8.370 nan 0.000 0.511 19 A N 3.293 126.267 122.820 0.256 0.000 2.169 19 A HA 0.046 4.366 4.320 0.000 0.000 0.212 19 A C 1.839 179.548 177.584 0.209 0.000 1.153 19 A CA 0.447 52.606 52.037 0.203 0.000 0.756 19 A CB 0.166 19.279 19.000 0.188 0.000 0.813 19 A HN 0.478 nan 8.150 nan 0.000 0.471 20 V N -0.620 119.478 119.914 0.306 0.000 2.500 20 V HA -0.069 4.051 4.120 0.000 0.000 0.243 20 V C 2.358 178.567 176.094 0.193 0.000 1.039 20 V CA 1.761 64.210 62.300 0.249 0.000 1.053 20 V CB -0.537 31.489 31.823 0.338 0.000 0.695 20 V HN 0.495 nan 8.190 nan 0.000 0.463 21 R N 0.002 120.628 120.500 0.210 0.000 2.290 21 R HA 0.299 4.639 4.340 0.000 0.000 0.197 21 R C 1.304 177.667 176.300 0.105 0.000 0.913 21 R CA 0.610 56.796 56.100 0.143 0.000 1.040 21 R CB 0.324 30.709 30.300 0.141 0.000 0.992 21 R HN 0.534 nan 8.270 nan 0.000 0.500 22 G N 1.809 110.675 108.800 0.110 0.000 2.351 22 G HA2 -0.278 3.682 3.960 0.000 0.000 0.297 22 G HA3 -0.278 3.682 3.960 0.000 0.000 0.297 22 G C -0.257 174.681 174.900 0.063 0.000 1.054 22 G CA 0.557 45.704 45.100 0.078 0.000 1.123 22 G HN 0.424 nan 8.290 nan 0.000 0.512 23 S N -1.360 114.380 115.700 0.067 0.000 2.596 23 S HA 0.873 5.344 4.470 0.000 0.000 0.270 23 S C -3.096 171.523 174.600 0.032 0.000 1.155 23 S CA -1.434 56.796 58.200 0.050 0.000 0.827 23 S CB 2.924 66.161 63.200 0.061 0.000 1.130 23 S HN 0.125 nan 8.310 nan 0.000 0.467 24 P HA 0.338 nan 4.420 nan 0.000 0.267 24 P C -0.921 176.367 177.300 -0.020 0.000 1.200 24 P CA -0.102 62.990 63.100 -0.013 0.000 0.772 24 P CB 0.217 31.913 31.700 -0.006 0.000 0.855 25 A N 3.878 126.630 122.820 -0.113 0.000 2.391 25 A HA 0.413 4.733 4.320 0.000 0.000 0.316 25 A C 0.074 177.585 177.584 -0.122 0.000 1.381 25 A CA -0.451 51.444 52.037 -0.236 0.000 0.998 25 A CB -0.882 17.698 19.000 -0.700 0.000 1.147 25 A HN 0.443 nan 8.150 nan 0.000 0.545 26 I N 2.123 122.735 120.570 0.071 0.000 2.440 26 I HA 0.237 4.407 4.170 0.000 0.000 0.294 26 I C 0.320 176.488 176.117 0.084 0.000 0.995 26 I CA -0.378 60.953 61.300 0.051 0.000 1.306 26 I CB 0.854 38.884 38.000 0.049 0.000 1.407 26 I HN 0.720 nan 8.210 nan 0.000 0.501 27 N N 2.033 120.749 118.700 0.027 0.000 2.782 27 N HA -0.132 4.608 4.740 0.000 0.000 0.251 27 N C -0.687 174.843 175.510 0.034 0.000 1.101 27 N CA 0.406 53.471 53.050 0.026 0.000 0.764 27 N CB -1.295 37.212 38.487 0.033 0.000 1.122 27 N HN 0.277 nan 8.380 nan 0.000 0.561 28 V N 0.626 120.535 119.914 -0.009 0.000 2.488 28 V HA 0.530 4.650 4.120 0.000 0.000 0.277 28 V C 1.160 177.223 176.094 -0.053 0.000 1.046 28 V CA -0.545 61.728 62.300 -0.045 0.000 0.986 28 V CB 1.301 33.001 31.823 -0.205 0.000 0.989 28 V HN 0.362 nan 8.190 nan 0.000 0.475 29 A N 5.474 128.284 122.820 -0.017 0.000 2.401 29 A HA 0.639 4.959 4.320 0.000 0.000 0.259 29 A C -0.359 177.204 177.584 -0.034 0.000 1.103 29 A CA -0.235 51.785 52.037 -0.028 0.000 0.789 29 A CB 0.485 19.518 19.000 0.054 0.000 1.035 29 A HN 0.736 nan 8.150 nan 0.000 0.491 30 V N 4.572 124.406 119.914 -0.133 0.000 2.577 30 V HA 0.356 4.476 4.120 0.000 0.000 0.303 30 V C -0.628 175.309 176.094 -0.261 0.000 1.042 30 V CA -0.580 61.651 62.300 -0.114 0.000 0.872 30 V CB 1.575 33.326 31.823 -0.120 0.000 0.998 30 V HN 0.954 nan 8.190 nan 0.000 0.423 31 H N 3.004 122.002 119.070 -0.120 0.000 2.505 31 H HA 0.617 5.173 4.556 0.000 0.000 0.338 31 H C -1.006 174.115 175.328 -0.344 0.000 1.057 31 H CA -0.473 55.415 56.048 -0.267 0.000 1.202 31 H CB 2.528 32.129 29.762 -0.268 0.000 1.466 31 H HN 0.416 nan 8.280 nan 0.000 0.499 32 V N 4.918 124.644 119.914 -0.312 0.000 2.483 32 V HA 0.348 4.468 4.120 0.000 0.000 0.295 32 V C -0.401 175.511 176.094 -0.304 0.000 1.035 32 V CA -0.578 61.645 62.300 -0.128 0.000 0.896 32 V CB 0.981 32.889 31.823 0.143 0.000 0.986 32 V HN 0.490 nan 8.190 nan 0.000 0.447 33 F N 2.503 122.559 119.950 0.176 0.000 2.577 33 F HA 0.734 5.261 4.527 0.001 0.000 0.318 33 F C 0.151 176.074 175.800 0.205 0.000 1.065 33 F CA -0.870 57.269 58.000 0.231 0.000 0.929 33 F CB 1.977 41.083 39.000 0.177 0.000 1.237 33 F HN 0.306 nan 8.300 nan 0.000 0.468 34 R N 1.495 122.194 120.500 0.331 0.000 2.562 34 R HA 0.371 4.711 4.340 0.000 0.000 0.298 34 R C -0.897 175.400 176.300 -0.006 0.000 0.961 34 R CA -0.898 55.124 56.100 -0.131 0.000 0.881 34 R CB 1.431 31.509 30.300 -0.371 0.000 1.159 34 R HN 0.662 nan 8.270 nan 0.000 0.450 35 K N 2.675 122.899 120.400 -0.294 0.000 2.383 35 K HA 0.227 4.547 4.320 0.000 0.000 0.286 35 K C -0.603 175.761 176.600 -0.393 0.000 1.051 35 K CA -0.079 55.824 56.287 -0.640 0.000 0.974 35 K CB 0.934 32.912 32.500 -0.870 0.000 0.968 35 K HN 0.669 nan 8.250 nan 0.000 0.475 36 A N 3.303 125.930 122.820 -0.322 0.000 2.272 36 A HA 0.433 4.753 4.320 0.000 0.000 0.275 36 A C 1.115 178.573 177.584 -0.210 0.000 1.096 36 A CA 0.324 52.240 52.037 -0.202 0.000 0.822 36 A CB 0.616 19.539 19.000 -0.129 0.000 1.088 36 A HN 0.914 nan 8.150 nan 0.000 0.495 37 A N 0.101 122.834 122.820 -0.145 0.000 1.972 37 A HA -0.125 4.195 4.320 0.000 0.000 0.219 37 A C 1.281 178.788 177.584 -0.129 0.000 1.169 37 A CA 2.043 54.004 52.037 -0.128 0.000 0.635 37 A CB -0.651 18.296 19.000 -0.089 0.000 0.810 37 A HN 0.868 nan 8.150 nan 0.000 0.446 38 D N -2.125 118.201 120.400 -0.125 0.000 2.319 38 D HA 0.108 4.748 4.640 0.000 0.000 0.230 38 D C -0.246 175.961 176.300 -0.155 0.000 1.094 38 D CA 0.587 54.518 54.000 -0.115 0.000 0.856 38 D CB -0.218 40.531 40.800 -0.085 0.000 0.915 38 D HN 0.291 nan 8.370 nan 0.000 0.517 39 D N -0.763 119.502 120.400 -0.226 0.000 3.006 39 D HA -0.146 4.494 4.640 0.000 0.000 0.205 39 D C -0.158 175.894 176.300 -0.413 0.000 1.075 39 D CA 1.427 55.235 54.000 -0.319 0.000 1.000 39 D CB -1.817 38.849 40.800 -0.225 0.000 1.097 39 D HN 0.574 nan 8.370 nan 0.000 0.426 40 T N -3.027 111.336 114.554 -0.319 0.000 2.874 40 T HA 0.467 4.817 4.350 0.000 0.000 0.281 40 T C 0.213 174.698 174.700 -0.358 0.000 0.994 40 T CA -0.560 61.379 62.100 -0.268 0.000 1.015 40 T CB 1.012 69.818 68.868 -0.104 0.000 1.028 40 T HN 0.173 nan 8.240 nan 0.000 0.523 41 W N 1.267 122.521 121.300 -0.078 0.000 2.311 41 W HA 0.376 5.036 4.660 0.000 0.000 0.317 41 W C 0.575 177.142 176.519 0.079 0.000 1.065 41 W CA -0.724 56.584 57.345 -0.062 0.000 1.364 41 W CB 0.587 29.893 29.460 -0.256 0.000 1.233 41 W HN 0.783 nan 8.180 nan 0.000 0.409 42 E N 5.922 126.332 120.200 0.350 0.000 2.194 42 E HA 0.241 4.591 4.350 0.000 0.000 0.284 42 E C -2.125 174.749 176.600 0.456 0.000 1.035 42 E CA -2.316 54.272 56.400 0.313 0.000 0.836 42 E CB 1.004 30.806 29.700 0.171 0.000 1.070 42 E HN 0.005 nan 8.360 nan 0.000 0.401 43 P HA -0.068 nan 4.420 nan 0.000 0.264 43 P C -0.991 176.430 177.300 0.202 0.000 1.183 43 P CA 0.493 63.725 63.100 0.219 0.000 0.763 43 P CB 0.284 32.075 31.700 0.153 0.000 0.807 44 F N 2.836 122.755 119.950 -0.053 0.000 2.455 44 F HA 0.583 5.110 4.527 0.000 0.000 0.278 44 F C -0.107 175.683 175.800 -0.016 0.000 0.887 44 F CA 0.534 58.552 58.000 0.030 0.000 1.104 44 F CB 0.421 39.508 39.000 0.145 0.000 0.949 44 F HN 0.396 nan 8.300 nan 0.000 0.750 45 A N -0.129 122.672 122.820 -0.032 0.000 2.586 45 A HA 0.720 5.040 4.320 0.000 0.000 0.290 45 A C -1.136 176.346 177.584 -0.170 0.000 1.086 45 A CA 0.088 52.035 52.037 -0.150 0.000 0.665 45 A CB 0.756 19.683 19.000 -0.122 0.000 1.279 45 A HN 0.674 nan 8.150 nan 0.000 0.423 46 S N -1.084 114.492 115.700 -0.207 0.000 2.595 46 S HA 0.933 5.403 4.470 0.000 0.000 0.270 46 S C -0.288 174.162 174.600 -0.250 0.000 1.145 46 S CA 0.091 58.103 58.200 -0.314 0.000 0.825 46 S CB 0.925 63.805 63.200 -0.534 0.000 1.107 46 S HN 2.710 nan 8.310 nan 0.000 0.461 47 G N 0.400 109.037 108.800 -0.270 0.000 2.428 47 G HA2 0.580 4.541 3.960 0.000 0.000 0.304 47 G HA3 0.580 4.541 3.960 0.000 0.000 0.304 47 G C -2.370 172.435 174.900 -0.158 0.000 1.303 47 G CA -0.893 44.102 45.100 -0.175 0.000 0.825 47 G HN 0.693 nan 8.290 nan 0.000 0.484 48 K N 0.858 121.198 120.400 -0.101 0.000 2.378 48 K HA 0.534 4.855 4.320 0.000 0.000 0.252 48 K C 0.030 176.595 176.600 -0.059 0.000 0.931 48 K CA -0.601 55.640 56.287 -0.076 0.000 0.794 48 K CB 2.058 34.528 32.500 -0.051 0.000 1.181 48 K HN 0.862 nan 8.250 nan 0.000 0.425 49 T N -0.501 114.015 114.554 -0.064 0.000 2.937 49 T HA 0.012 4.363 4.350 0.000 0.000 0.316 49 T C 0.882 175.565 174.700 -0.027 0.000 1.079 49 T CA -0.463 61.605 62.100 -0.053 0.000 1.131 49 T CB 0.589 69.408 68.868 -0.082 0.000 1.000 49 T HN 0.578 nan 8.240 nan 0.000 0.549 50 S N 1.478 117.172 115.700 -0.010 0.000 2.632 50 S HA 0.177 4.647 4.470 0.000 0.000 0.267 50 S C 1.385 175.983 174.600 -0.004 0.000 1.193 50 S CA -0.273 57.925 58.200 -0.004 0.000 1.003 50 S CB 0.461 63.665 63.200 0.006 0.000 1.073 50 S HN 0.934 nan 8.310 nan 0.000 0.553 51 E N 0.071 120.269 120.200 -0.004 0.000 2.333 51 E HA -0.130 4.220 4.350 0.000 0.000 0.198 51 E C 1.440 178.041 176.600 0.001 0.000 1.007 51 E CA 1.284 57.684 56.400 -0.000 0.000 0.845 51 E CB -0.388 29.311 29.700 -0.002 0.000 0.766 51 E HN 0.649 nan 8.360 nan 0.000 0.507 52 S N -0.539 115.162 115.700 0.002 0.000 2.575 52 S HA 0.306 4.776 4.470 0.000 0.000 0.215 52 S C 1.547 176.147 174.600 -0.000 0.000 0.966 52 S CA 0.119 58.322 58.200 0.006 0.000 0.911 52 S CB 0.295 63.504 63.200 0.014 0.000 0.780 52 S HN 0.571 nan 8.310 nan 0.000 0.514 53 G N 0.547 109.340 108.800 -0.013 0.000 2.148 53 G HA2 -0.239 3.722 3.960 0.000 0.000 0.254 53 G HA3 -0.239 3.722 3.960 0.000 0.000 0.254 53 G C -0.280 174.593 174.900 -0.045 0.000 0.981 53 G CA 0.323 45.396 45.100 -0.044 0.000 0.670 53 G HN 0.627 nan 8.290 nan 0.000 0.528 54 E N -1.031 119.168 120.200 -0.001 0.000 2.221 54 E HA 0.711 5.061 4.350 0.000 0.000 0.268 54 E C -0.823 175.797 176.600 0.034 0.000 0.933 54 E CA -1.082 55.323 56.400 0.009 0.000 0.809 54 E CB 2.173 31.944 29.700 0.118 0.000 1.190 54 E HN 0.226 nan 8.360 nan 0.000 0.406 55 L N 2.684 123.875 121.223 -0.053 0.000 2.415 55 L HA 0.303 4.643 4.340 0.000 0.000 0.268 55 L C -1.347 175.454 176.870 -0.115 0.000 0.984 55 L CA -0.209 54.609 54.840 -0.036 0.000 0.853 55 L CB 0.757 42.765 42.059 -0.084 0.000 1.215 55 L HN 0.575 nan 8.230 nan 0.000 0.419 56 H N 3.100 122.129 119.070 -0.068 0.000 2.595 56 H HA 0.575 5.131 4.556 0.000 0.000 0.346 56 H C 0.670 175.956 175.328 -0.070 0.000 1.181 56 H CA -0.258 55.750 56.048 -0.066 0.000 1.242 56 H CB 1.978 31.708 29.762 -0.053 0.000 1.652 56 H HN 0.811 nan 8.280 nan 0.000 0.548 57 G N 0.907 109.738 108.800 0.051 0.000 2.143 57 G HA2 -0.264 3.696 3.960 0.000 0.000 0.248 57 G HA3 -0.264 3.696 3.960 0.000 0.000 0.248 57 G C 1.022 175.893 174.900 -0.048 0.000 0.991 57 G CA 0.498 45.598 45.100 -0.001 0.000 0.689 57 G HN 0.534 nan 8.290 nan 0.000 0.522 58 L N -0.966 120.213 121.223 -0.073 0.000 2.046 58 L HA 0.157 4.497 4.340 0.000 0.000 0.208 58 L C 1.755 178.561 176.870 -0.106 0.000 1.077 58 L CA 2.119 56.903 54.840 -0.094 0.000 0.747 58 L CB -0.127 41.875 42.059 -0.095 0.000 0.896 58 L HN 0.491 nan 8.230 nan 0.000 0.432 59 T N -2.444 112.055 114.554 -0.091 0.000 2.671 59 T HA 0.431 4.781 4.350 0.000 0.000 0.300 59 T C -0.844 173.842 174.700 -0.024 0.000 1.238 59 T CA -0.185 61.876 62.100 -0.064 0.000 1.020 59 T CB 1.661 70.568 68.868 0.064 0.000 1.503 59 T HN 0.184 nan 8.240 nan 0.000 0.497 60 T N -0.917 113.662 114.554 0.040 0.000 2.926 60 T HA 0.562 4.912 4.350 0.000 0.000 0.289 60 T C 0.894 175.681 174.700 0.144 0.000 1.054 60 T CA -0.566 61.572 62.100 0.063 0.000 1.015 60 T CB 1.687 70.582 68.868 0.046 0.000 1.167 60 T HN 0.614 nan 8.240 nan 0.000 0.526 61 E N 0.058 120.337 120.200 0.131 0.000 2.110 61 E HA -0.153 4.197 4.350 0.000 0.000 0.193 61 E C 1.952 178.658 176.600 0.177 0.000 0.988 61 E CA 1.328 57.833 56.400 0.176 0.000 0.804 61 E CB 0.024 29.800 29.700 0.127 0.000 0.745 61 E HN 0.646 nan 8.360 nan 0.000 0.458 62 E N 0.317 120.596 120.200 0.130 0.000 2.085 62 E HA -0.223 4.127 4.350 0.000 0.000 0.194 62 E C 1.889 178.582 176.600 0.154 0.000 0.994 62 E CA 1.275 57.744 56.400 0.115 0.000 0.801 62 E CB -0.096 29.651 29.700 0.079 0.000 0.743 62 E HN 0.439 nan 8.360 nan 0.000 0.453 63 E N -0.398 119.921 120.200 0.197 0.000 2.230 63 E HA -0.039 4.311 4.350 0.000 0.000 0.192 63 E C 0.321 177.210 176.600 0.483 0.000 0.987 63 E CA -0.120 56.441 56.400 0.270 0.000 0.841 63 E CB 0.049 29.856 29.700 0.178 0.000 0.783 63 E HN 0.000 nan 8.360 nan 0.000 0.481 64 F N 2.780 122.883 119.950 0.254 0.000 2.605 64 F HA 0.127 4.654 4.527 0.000 0.000 0.352 64 F C 0.149 176.030 175.800 0.137 0.000 1.236 64 F CA -1.395 56.730 58.000 0.209 0.000 1.267 64 F CB -0.261 38.791 39.000 0.086 0.000 1.632 64 F HN -0.304 nan 8.300 nan 0.000 0.639 65 V N 0.862 120.806 119.914 0.049 0.000 3.083 65 V HA 0.373 4.493 4.120 0.000 0.000 0.306 65 V C 0.491 176.479 176.094 -0.176 0.000 1.077 65 V CA -1.122 61.148 62.300 -0.049 0.000 1.073 65 V CB 0.689 32.526 31.823 0.024 0.000 1.081 65 V HN 0.467 nan 8.190 nan 0.000 0.474 66 E N 1.044 121.166 120.200 -0.130 0.000 2.467 66 E HA 0.448 4.798 4.350 0.000 0.000 0.264 66 E C 0.384 176.918 176.600 -0.109 0.000 1.020 66 E CA 1.113 57.442 56.400 -0.118 0.000 0.945 66 E CB 0.482 30.145 29.700 -0.062 0.000 0.942 66 E HN 1.267 nan 8.360 nan 0.000 0.449 67 G N 1.310 110.042 108.800 -0.112 0.000 2.356 67 G HA2 0.130 4.090 3.960 0.000 0.000 0.300 67 G HA3 0.130 4.090 3.960 0.000 0.000 0.300 67 G C -1.244 173.505 174.900 -0.252 0.000 1.331 67 G CA -1.091 43.875 45.100 -0.223 0.000 0.905 67 G HN 0.389 nan 8.290 nan 0.000 0.587 68 I N 0.582 120.943 120.570 -0.348 0.000 2.353 68 I HA 0.492 4.662 4.170 0.000 0.000 0.293 68 I C -0.695 175.197 176.117 -0.376 0.000 0.992 68 I CA -0.568 60.585 61.300 -0.245 0.000 1.268 68 I CB 1.186 39.112 38.000 -0.123 0.000 1.387 68 I HN 0.405 nan 8.210 nan 0.000 0.478 69 Y N 4.417 124.487 120.300 -0.384 0.000 2.524 69 Y HA 0.471 5.022 4.550 0.000 0.000 0.344 69 Y C -0.101 175.648 175.900 -0.253 0.000 1.012 69 Y CA -0.958 56.942 58.100 -0.334 0.000 1.068 69 Y CB 1.930 39.966 38.460 -0.706 0.000 1.249 69 Y HN 0.393 nan 8.280 nan 0.000 0.468 70 K N 1.772 122.156 120.400 -0.027 0.000 2.413 70 K HA 0.706 5.026 4.320 0.000 0.000 0.257 70 K C -2.031 174.623 176.600 0.091 0.000 0.946 70 K CA -0.576 55.604 56.287 -0.178 0.000 0.823 70 K CB 1.222 33.191 32.500 -0.884 0.000 1.109 70 K HN 0.523 nan 8.250 nan 0.000 0.427 71 V N 4.051 124.048 119.914 0.139 0.000 2.350 71 V HA 0.251 4.371 4.120 0.000 0.000 0.276 71 V C -0.370 175.751 176.094 0.044 0.000 1.028 71 V CA -0.621 61.751 62.300 0.119 0.000 0.860 71 V CB 1.075 32.978 31.823 0.134 0.000 0.990 71 V HN 0.825 nan 8.190 nan 0.000 0.453 72 E N 4.840 125.071 120.200 0.051 0.000 2.133 72 E HA 0.543 4.894 4.350 0.000 0.000 0.274 72 E C -1.073 175.516 176.600 -0.019 0.000 0.930 72 E CA -0.522 55.853 56.400 -0.041 0.000 0.770 72 E CB 1.226 30.896 29.700 -0.050 0.000 1.104 72 E HN 0.639 nan 8.360 nan 0.000 0.403 73 I N 4.023 124.562 120.570 -0.052 0.000 2.330 73 I HA 0.163 4.333 4.170 0.000 0.000 0.289 73 I C -0.534 175.580 176.117 -0.006 0.000 1.001 73 I CA -0.794 60.472 61.300 -0.058 0.000 1.193 73 I CB 1.338 39.255 38.000 -0.138 0.000 1.345 73 I HN 0.385 nan 8.210 nan 0.000 0.461 74 D N 5.286 125.705 120.400 0.032 0.000 2.600 74 D HA 0.012 4.652 4.640 0.000 0.000 0.226 74 D C 1.690 178.031 176.300 0.069 0.000 1.119 74 D CA 0.097 54.148 54.000 0.084 0.000 1.051 74 D CB 0.492 41.356 40.800 0.107 0.000 1.106 74 D HN 0.622 nan 8.370 nan 0.000 0.491 75 T N -1.975 112.619 114.554 0.066 0.000 2.867 75 T HA -0.177 4.173 4.350 0.000 0.000 0.268 75 T C 1.745 176.593 174.700 0.247 0.000 1.057 75 T CA 0.622 62.774 62.100 0.086 0.000 1.136 75 T CB 0.253 69.202 68.868 0.135 0.000 0.874 75 T HN 0.191 nan 8.240 nan 0.000 0.466 76 K N 1.080 121.618 120.400 0.230 0.000 2.009 76 K HA -0.111 4.210 4.320 0.000 0.000 0.210 76 K C 2.627 179.348 176.600 0.202 0.000 1.049 76 K CA 1.647 58.074 56.287 0.233 0.000 0.929 76 K CB -0.417 32.162 32.500 0.132 0.000 0.714 76 K HN 0.332 nan 8.250 nan 0.000 0.440 77 S N 0.013 115.798 115.700 0.142 0.000 2.383 77 S HA -0.189 4.281 4.470 0.000 0.000 0.229 77 S C 1.582 176.237 174.600 0.091 0.000 1.030 77 S CA 1.412 59.675 58.200 0.105 0.000 1.002 77 S CB -0.478 62.774 63.200 0.085 0.000 0.829 77 S HN 0.428 nan 8.310 nan 0.000 0.467 78 Y N 0.850 121.114 120.300 -0.059 0.000 2.070 78 Y HA -0.228 4.322 4.550 0.000 0.000 0.280 78 Y C 1.930 177.739 175.900 -0.152 0.000 1.148 78 Y CA 1.536 59.523 58.100 -0.188 0.000 1.125 78 Y CB -0.686 37.542 38.460 -0.388 0.000 0.975 78 Y HN 0.289 nan 8.280 nan 0.000 0.492 79 W N 0.863 122.202 121.300 0.065 0.000 2.358 79 W HA -0.171 4.489 4.660 0.000 0.000 0.303 79 W C 2.470 178.952 176.519 -0.062 0.000 1.208 79 W CA 1.417 58.747 57.345 -0.024 0.000 1.274 79 W CB -0.261 29.262 29.460 0.105 0.000 1.138 79 W HN -0.060 nan 8.180 nan 0.000 0.515 80 K N 0.066 120.582 120.400 0.193 0.000 2.063 80 K HA -0.174 4.146 4.320 0.000 0.000 0.208 80 K C 2.174 178.795 176.600 0.035 0.000 1.048 80 K CA 1.575 57.925 56.287 0.104 0.000 0.928 80 K CB -0.565 31.985 32.500 0.083 0.000 0.713 80 K HN 0.129 nan 8.250 nan 0.000 0.442 81 A N 0.625 123.430 122.820 -0.025 0.000 2.119 81 A HA -0.018 4.302 4.320 0.000 0.000 0.217 81 A C 1.664 179.196 177.584 -0.087 0.000 1.153 81 A CA 0.904 52.905 52.037 -0.060 0.000 0.692 81 A CB -0.212 18.737 19.000 -0.086 0.000 0.799 81 A HN 0.176 nan 8.150 nan 0.000 0.458 82 L N -1.442 119.718 121.223 -0.105 0.000 2.667 82 L HA 0.270 4.610 4.340 0.000 0.000 0.232 82 L C 1.500 178.385 176.870 0.026 0.000 1.138 82 L CA 0.423 55.220 54.840 -0.072 0.000 0.921 82 L CB 0.034 42.008 42.059 -0.142 0.000 1.180 82 L HN 0.496 nan 8.230 nan 0.000 0.487 83 G N 1.193 110.018 108.800 0.040 0.000 2.153 83 G HA2 -0.288 3.672 3.960 0.000 0.000 0.252 83 G HA3 -0.288 3.672 3.960 0.000 0.000 0.252 83 G C 0.100 175.047 174.900 0.079 0.000 0.994 83 G CA 0.081 45.212 45.100 0.053 0.000 0.698 83 G HN 0.325 nan 8.290 nan 0.000 0.521 84 I N 0.795 121.443 120.570 0.130 0.000 2.412 84 I HA 0.465 4.635 4.170 0.000 0.000 0.296 84 I C 0.650 176.831 176.117 0.105 0.000 0.987 84 I CA -0.727 60.645 61.300 0.120 0.000 1.180 84 I CB 2.024 40.125 38.000 0.169 0.000 1.340 84 I HN 0.088 nan 8.210 nan 0.000 0.455 85 S N 7.388 123.119 115.700 0.051 0.000 2.448 85 S HA 0.412 4.883 4.470 0.000 0.000 0.279 85 S C -2.207 172.384 174.600 -0.015 0.000 1.195 85 S CA -1.099 57.130 58.200 0.049 0.000 1.051 85 S CB 0.210 63.452 63.200 0.069 0.000 0.948 85 S HN 0.359 nan 8.310 nan 0.000 0.493 86 P HA 0.345 nan 4.420 nan 0.000 0.285 86 P C 0.114 177.258 177.300 -0.260 0.000 1.280 86 P CA -0.748 62.253 63.100 -0.166 0.000 0.862 86 P CB 0.839 32.588 31.700 0.081 0.000 1.153 87 F N 0.581 120.141 119.950 -0.651 0.000 2.243 87 F HA 0.146 4.673 4.527 0.000 0.000 0.287 87 F C 0.826 176.366 175.800 -0.432 0.000 1.067 87 F CA 0.803 58.344 58.000 -0.766 0.000 1.304 87 F CB -0.642 37.598 39.000 -1.267 0.000 1.087 87 F HN 0.272 nan 8.300 nan 0.000 0.513 88 H N 0.810 119.785 119.070 -0.159 0.000 2.629 88 H HA 0.140 4.696 4.556 0.000 0.000 0.357 88 H C 1.250 176.475 175.328 -0.171 0.000 1.121 88 H CA 0.038 55.977 56.048 -0.181 0.000 1.406 88 H CB 0.646 30.472 29.762 0.107 0.000 1.456 88 H HN 0.087 nan 8.280 nan 0.000 0.579 89 E N 1.447 121.562 120.200 -0.141 0.000 2.072 89 E HA -0.085 4.265 4.350 0.000 0.000 0.191 89 E C 0.420 177.005 176.600 -0.025 0.000 0.985 89 E CA 1.275 57.593 56.400 -0.137 0.000 0.801 89 E CB 0.107 29.653 29.700 -0.257 0.000 0.750 89 E HN 0.785 nan 8.360 nan 0.000 0.452 90 H N -3.370 115.732 119.070 0.053 0.000 2.932 90 H HA 0.649 5.205 4.556 0.000 0.000 0.307 90 H C -1.285 173.980 175.328 -0.105 0.000 1.391 90 H CA -0.792 55.251 56.048 -0.009 0.000 1.130 90 H CB 0.892 30.641 29.762 -0.021 0.000 1.836 90 H HN -0.040 nan 8.280 nan 0.000 0.522 91 A N 0.857 123.636 122.820 -0.068 0.000 2.305 91 A HA 0.465 4.785 4.320 0.000 0.000 0.322 91 A C -0.388 177.180 177.584 -0.027 0.000 1.187 91 A CA -0.623 51.163 52.037 -0.419 0.000 0.825 91 A CB 0.882 19.247 19.000 -1.058 0.000 1.164 91 A HN 0.631 nan 8.150 nan 0.000 0.498 92 E N 1.000 121.249 120.200 0.082 0.000 2.210 92 E HA 0.514 4.864 4.350 0.000 0.000 0.266 92 E C -1.514 175.144 176.600 0.097 0.000 0.883 92 E CA -0.626 55.827 56.400 0.087 0.000 0.761 92 E CB 2.290 32.068 29.700 0.129 0.000 1.156 92 E HN 0.382 nan 8.360 nan 0.000 0.412 93 V N 3.541 123.505 119.914 0.082 0.000 2.407 93 V HA 0.344 4.464 4.120 0.000 0.000 0.291 93 V C -0.463 175.770 176.094 0.230 0.000 1.018 93 V CA -0.776 61.615 62.300 0.151 0.000 0.842 93 V CB 1.641 33.537 31.823 0.120 0.000 0.996 93 V HN 0.393 nan 8.190 nan 0.000 0.426 94 V N 6.682 126.746 119.914 0.250 0.000 2.444 94 V HA 0.736 4.856 4.120 0.000 0.000 0.294 94 V C -0.611 175.705 176.094 0.371 0.000 1.022 94 V CA -0.502 61.940 62.300 0.237 0.000 0.850 94 V CB 1.316 33.222 31.823 0.139 0.000 0.992 94 V HN 0.837 nan 8.190 nan 0.000 0.426 95 F N 1.253 121.289 119.950 0.143 0.000 2.693 95 F HA 0.755 5.282 4.527 0.000 0.000 0.309 95 F C -0.488 175.401 175.800 0.149 0.000 1.129 95 F CA -0.893 57.185 58.000 0.131 0.000 0.948 95 F CB 1.358 40.424 39.000 0.111 0.000 1.315 95 F HN 0.228 nan 8.300 nan 0.000 0.447 96 T N 2.308 116.966 114.554 0.174 0.000 2.771 96 T HA 0.678 5.028 4.350 0.000 0.000 0.291 96 T C 0.045 174.840 174.700 0.159 0.000 0.954 96 T CA -0.128 62.008 62.100 0.060 0.000 1.045 96 T CB 1.059 69.970 68.868 0.072 0.000 0.917 96 T HN 0.911 nan 8.240 nan 0.000 0.484 97 A N 3.956 126.761 122.820 -0.024 0.000 2.366 97 A HA 0.474 4.794 4.320 0.000 0.000 0.272 97 A C 0.276 177.878 177.584 0.030 0.000 1.135 97 A CA -0.595 51.378 52.037 -0.106 0.000 0.804 97 A CB 0.028 18.623 19.000 -0.674 0.000 1.064 97 A HN 0.912 nan 8.150 nan 0.000 0.499 98 N N 2.008 120.840 118.700 0.219 0.000 2.410 98 N HA 0.195 4.935 4.740 0.000 0.000 0.287 98 N C -0.662 174.941 175.510 0.154 0.000 1.044 98 N CA -0.691 52.451 53.050 0.153 0.000 0.881 98 N CB 1.313 39.895 38.487 0.158 0.000 1.405 98 N HN 0.575 nan 8.380 nan 0.000 0.490 99 D N 0.890 121.341 120.400 0.085 0.000 2.092 99 D HA -0.053 4.588 4.640 0.000 0.000 0.203 99 D C 0.011 176.346 176.300 0.060 0.000 0.978 99 D CA 1.181 55.226 54.000 0.075 0.000 0.861 99 D CB -0.415 40.413 40.800 0.047 0.000 1.005 99 D HN 0.560 nan 8.370 nan 0.000 0.450 100 S N 0.818 116.544 115.700 0.042 0.000 4.062 100 S HA 0.132 4.602 4.470 0.000 0.000 0.169 100 S C 0.692 175.306 174.600 0.024 0.000 0.452 100 S CA 0.748 58.966 58.200 0.030 0.000 1.350 100 S CB -1.536 61.681 63.200 0.027 0.000 1.747 100 S HN 0.737 nan 8.310 nan 0.000 0.311 101 G N 2.845 111.659 108.800 0.023 0.000 2.781 101 G HA2 -0.078 3.883 3.960 0.000 0.000 0.683 101 G HA3 -0.078 3.883 3.960 0.000 0.000 0.683 101 G C -3.228 171.685 174.900 0.021 0.000 1.390 101 G CA -0.900 44.210 45.100 0.016 0.000 0.850 101 G HN 0.484 nan 8.290 nan 0.000 0.557 102 P HA 0.472 nan 4.420 nan 0.000 0.276 102 P C -0.200 177.097 177.300 -0.005 0.000 1.230 102 P CA 0.050 63.163 63.100 0.022 0.000 0.776 102 P CB 0.717 32.426 31.700 0.016 0.000 0.888 103 R N 2.610 123.117 120.500 0.012 0.000 2.518 103 R HA 0.330 4.670 4.340 0.000 0.000 0.296 103 R C -0.357 175.921 176.300 -0.036 0.000 1.080 103 R CA -0.629 55.416 56.100 -0.092 0.000 0.922 103 R CB 1.904 32.098 30.300 -0.176 0.000 1.184 103 R HN 0.430 nan 8.270 nan 0.000 0.445 104 R N 2.750 123.193 120.500 -0.096 0.000 2.221 104 R HA 0.252 4.592 4.340 0.000 0.000 0.327 104 R C -0.932 175.285 176.300 -0.138 0.000 1.033 104 R CA -0.362 55.716 56.100 -0.038 0.000 0.887 104 R CB 0.909 31.190 30.300 -0.032 0.000 1.057 104 R HN 0.407 nan 8.270 nan 0.000 0.455 105 Y N 0.980 121.256 120.300 -0.040 0.000 2.335 105 Y HA 0.206 4.757 4.550 0.000 0.000 0.339 105 Y C 0.491 176.299 175.900 -0.153 0.000 0.987 105 Y CA -0.360 57.685 58.100 -0.091 0.000 1.140 105 Y CB 1.980 40.393 38.460 -0.079 0.000 1.173 105 Y HN 0.387 nan 8.280 nan 0.000 0.486 106 T N 5.568 120.102 114.554 -0.033 0.000 2.772 106 T HA 0.429 4.779 4.350 0.000 0.000 0.288 106 T C -0.293 174.346 174.700 -0.101 0.000 0.994 106 T CA -0.539 61.511 62.100 -0.084 0.000 0.951 106 T CB 0.164 68.982 68.868 -0.085 0.000 0.933 106 T HN 0.274 nan 8.240 nan 0.000 0.447 107 I N 3.684 124.177 120.570 -0.128 0.000 2.297 107 I HA 0.487 4.658 4.170 0.000 0.000 0.291 107 I C 0.581 176.639 176.117 -0.099 0.000 1.033 107 I CA -0.771 60.448 61.300 -0.134 0.000 1.253 107 I CB 0.178 38.084 38.000 -0.155 0.000 1.396 107 I HN 0.602 nan 8.210 nan 0.000 0.476 108 A N 5.754 128.530 122.820 -0.073 0.000 2.324 108 A HA 0.920 5.240 4.320 0.000 0.000 0.330 108 A C -0.268 177.297 177.584 -0.033 0.000 1.165 108 A CA -0.466 51.537 52.037 -0.056 0.000 0.813 108 A CB 1.399 20.374 19.000 -0.042 0.000 1.197 108 A HN 0.804 nan 8.150 nan 0.000 0.484 109 A N 1.207 124.004 122.820 -0.039 0.000 2.449 109 A HA 0.695 5.015 4.320 0.000 0.000 0.302 109 A C -1.453 176.130 177.584 -0.002 0.000 1.048 109 A CA -0.415 51.616 52.037 -0.010 0.000 0.708 109 A CB 1.338 20.299 19.000 -0.065 0.000 1.274 109 A HN 1.629 nan 8.150 nan 0.000 0.410 110 L N 2.763 124.025 121.223 0.066 0.000 2.343 110 L HA 0.673 5.014 4.340 0.000 0.000 0.278 110 L C -1.427 175.543 176.870 0.167 0.000 0.996 110 L CA -0.228 54.663 54.840 0.084 0.000 0.831 110 L CB 1.081 43.192 42.059 0.088 0.000 1.232 110 L HN 0.609 nan 8.230 nan 0.000 0.413 111 L N 4.421 125.750 121.223 0.177 0.000 2.296 111 L HA 0.662 5.002 4.340 0.000 0.000 0.286 111 L C -0.015 177.202 176.870 0.578 0.000 1.023 111 L CA -0.323 54.730 54.840 0.356 0.000 0.812 111 L CB 1.581 43.772 42.059 0.219 0.000 1.223 111 L HN 0.615 nan 8.230 nan 0.000 0.421 112 S N 2.469 118.483 115.700 0.522 0.000 2.638 112 S HA 0.459 4.929 4.470 0.000 0.000 0.302 112 S C -1.945 172.690 174.600 0.059 0.000 1.096 112 S CA -1.100 57.294 58.200 0.322 0.000 0.953 112 S CB 2.277 65.583 63.200 0.176 0.000 1.107 112 S HN 0.367 nan 8.310 nan 0.000 0.503 113 P HA -0.084 nan 4.420 nan 0.000 0.216 113 P C 0.089 177.321 177.300 -0.112 0.000 1.153 113 P CA 1.470 64.194 63.100 -0.628 0.000 0.858 113 P CB 0.052 31.483 31.700 -0.448 0.000 0.789 114 Y N -2.119 118.145 120.300 -0.060 0.000 2.612 114 Y HA 0.461 5.011 4.550 0.000 0.000 0.250 114 Y C 0.637 176.591 175.900 0.091 0.000 1.175 114 Y CA -0.116 57.963 58.100 -0.036 0.000 1.205 114 Y CB 0.586 38.929 38.460 -0.195 0.000 1.201 114 Y HN -0.172 nan 8.280 nan 0.000 0.532 115 S N 0.106 116.011 115.700 0.340 0.000 2.537 115 S HA 0.647 5.117 4.470 0.000 0.000 0.271 115 S C -1.786 172.996 174.600 0.304 0.000 1.148 115 S CA -0.500 57.853 58.200 0.255 0.000 0.868 115 S CB 0.801 64.075 63.200 0.124 0.000 1.115 115 S HN 0.194 nan 8.310 nan 0.000 0.461 116 Y N 0.075 120.436 120.300 0.101 0.000 2.609 116 Y HA 0.841 5.391 4.550 0.000 0.000 0.336 116 Y C -0.738 175.180 175.900 0.029 0.000 1.129 116 Y CA -0.903 57.233 58.100 0.059 0.000 1.040 116 Y CB 1.086 39.553 38.460 0.012 0.000 1.310 116 Y HN 0.569 nan 8.280 nan 0.000 0.460 117 S N 0.946 116.784 115.700 0.230 0.000 2.542 117 S HA 0.766 5.236 4.470 0.000 0.000 0.293 117 S C -1.334 173.384 174.600 0.197 0.000 1.089 117 S CA -0.233 58.042 58.200 0.125 0.000 0.961 117 S CB 1.804 65.046 63.200 0.070 0.000 1.062 117 S HN 1.050 nan 8.310 nan 0.000 0.483 118 T N 1.859 116.499 114.554 0.144 0.000 2.912 118 T HA 0.675 5.025 4.350 0.000 0.000 0.299 118 T C -1.079 173.650 174.700 0.048 0.000 1.052 118 T CA -0.287 61.875 62.100 0.104 0.000 0.996 118 T CB 1.770 70.718 68.868 0.133 0.000 1.070 118 T HN 0.673 nan 8.240 nan 0.000 0.465 119 T N 1.888 116.451 114.554 0.014 0.000 2.903 119 T HA 0.764 5.114 4.350 0.000 0.000 0.299 119 T C -1.305 173.374 174.700 -0.036 0.000 1.093 119 T CA -0.412 61.685 62.100 -0.005 0.000 1.002 119 T CB 1.257 70.122 68.868 -0.004 0.000 1.127 119 T HN 0.896 nan 8.240 nan 0.000 0.488 120 A N 2.956 125.750 122.820 -0.044 0.000 2.271 120 A HA 0.711 5.031 4.320 0.000 0.000 0.317 120 A C -0.741 176.807 177.584 -0.059 0.000 1.245 120 A CA -0.520 51.474 52.037 -0.072 0.000 0.857 120 A CB 0.809 19.762 19.000 -0.078 0.000 1.175 120 A HN 0.718 nan 8.150 nan 0.000 0.512 121 V N 3.863 123.735 119.914 -0.070 0.000 2.334 121 V HA 0.357 4.478 4.120 0.000 0.000 0.281 121 V C -0.389 175.642 176.094 -0.106 0.000 1.016 121 V CA -0.441 61.816 62.300 -0.072 0.000 0.832 121 V CB 1.136 32.924 31.823 -0.060 0.000 0.999 121 V HN 0.594 nan 8.190 nan 0.000 0.439 122 V N 5.068 124.901 119.914 -0.134 0.000 2.334 122 V HA 0.708 4.828 4.120 0.000 0.000 0.281 122 V C 0.315 176.303 176.094 -0.176 0.000 1.016 122 V CA -0.162 61.996 62.300 -0.238 0.000 0.832 122 V CB 1.586 33.234 31.823 -0.291 0.000 0.999 122 V HN 1.021 nan 8.190 nan 0.000 0.439 123 T N 1.289 115.743 114.554 -0.167 0.000 2.838 123 T HA 0.599 4.949 4.350 0.000 0.000 0.292 123 T C -0.615 174.033 174.700 -0.087 0.000 1.113 123 T CA -0.879 61.159 62.100 -0.103 0.000 1.008 123 T CB 2.466 71.292 68.868 -0.071 0.000 1.259 123 T HN 0.349 nan 8.240 nan 0.000 0.520 124 N N 0.000 118.667 118.700 -0.055 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 53.028 53.050 -0.036 0.000 0.885 124 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667