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 3ipe_1_A 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 0.000 175.018 174.990 0.047 0.000 1.270 10 C CA 0.000 59.047 59.018 0.048 0.000 1.963 10 C CB 0.000 27.788 27.740 0.080 0.000 2.134 11 P HA 0.163 nan 4.420 nan 0.000 0.235 11 P C -0.161 177.162 177.300 0.038 0.000 1.177 11 P CA 0.422 63.593 63.100 0.119 0.000 0.785 11 P CB 0.452 32.305 31.700 0.255 0.000 0.885 12 L N 0.042 121.177 121.223 -0.148 0.000 2.482 12 L HA 0.519 4.860 4.340 0.002 0.000 0.269 12 L C -1.266 175.506 176.870 -0.163 0.000 0.967 12 L CA -0.731 53.978 54.840 -0.219 0.000 0.851 12 L CB 1.665 43.376 42.059 -0.580 0.000 1.242 12 L HN -0.255 nan 8.230 nan 0.000 0.404 13 M N 4.700 124.218 119.600 -0.137 0.000 2.457 13 M HA 0.715 5.196 4.480 0.002 0.000 0.300 13 M C -1.259 174.925 176.300 -0.194 0.000 1.141 13 M CA -0.787 54.377 55.300 -0.227 0.000 0.901 13 M CB 2.566 35.010 32.600 -0.261 0.000 1.687 13 M HN 0.233 nan 8.290 nan 0.000 0.449 14 V N 1.954 121.732 119.914 -0.226 0.000 2.540 14 V HA 0.590 4.711 4.120 0.002 0.000 0.302 14 V C -0.789 175.200 176.094 -0.174 0.000 1.035 14 V CA -0.766 61.436 62.300 -0.164 0.000 0.873 14 V CB 2.091 33.835 31.823 -0.131 0.000 0.992 14 V HN 0.772 nan 8.190 nan 0.000 0.428 15 K N 3.337 123.659 120.400 -0.131 0.000 2.426 15 K HA 0.808 5.129 4.320 0.002 0.000 0.254 15 K C -1.806 174.734 176.600 -0.100 0.000 0.936 15 K CA -0.458 55.763 56.287 -0.110 0.000 0.801 15 K CB 2.112 34.562 32.500 -0.084 0.000 1.139 15 K HN 0.484 nan 8.250 nan 0.000 0.424 16 V N 5.213 125.057 119.914 -0.116 0.000 2.531 16 V HA 0.483 4.604 4.120 0.002 0.000 0.301 16 V C -0.989 175.020 176.094 -0.141 0.000 1.034 16 V CA -0.966 61.247 62.300 -0.145 0.000 0.865 16 V CB 1.389 33.080 31.823 -0.221 0.000 0.995 16 V HN 0.629 nan 8.190 nan 0.000 0.424 17 L N 3.347 124.507 121.223 -0.104 0.000 2.334 17 L HA 0.648 4.989 4.340 0.002 0.000 0.273 17 L C -0.196 176.643 176.870 -0.053 0.000 1.013 17 L CA -0.156 54.649 54.840 -0.059 0.000 0.816 17 L CB 1.670 43.725 42.059 -0.006 0.000 1.278 17 L HN 0.623 nan 8.230 nan 0.000 0.431 18 D N 1.111 121.510 120.400 -0.002 0.000 2.392 18 D HA 0.415 5.056 4.640 0.002 0.000 0.228 18 D C 0.361 176.771 176.300 0.184 0.000 1.074 18 D CA -0.329 53.734 54.000 0.105 0.000 0.838 18 D CB 2.089 42.959 40.800 0.118 0.000 1.067 18 D HN 0.607 nan 8.370 nan 0.000 0.511 19 A N 3.307 126.278 122.820 0.251 0.000 2.206 19 A HA 0.039 4.360 4.320 0.002 0.000 0.211 19 A C 1.822 179.528 177.584 0.203 0.000 1.158 19 A CA 0.468 52.625 52.037 0.199 0.000 0.761 19 A CB 0.148 19.258 19.000 0.183 0.000 0.801 19 A HN 0.478 nan 8.150 nan 0.000 0.473 20 V N -0.532 119.558 119.914 0.293 0.000 2.426 20 V HA -0.094 4.027 4.120 0.002 0.000 0.242 20 V C 2.418 178.622 176.094 0.184 0.000 1.036 20 V CA 1.785 64.227 62.300 0.238 0.000 1.044 20 V CB -0.555 31.463 31.823 0.325 0.000 0.688 20 V HN 0.503 nan 8.190 nan 0.000 0.462 21 R N 0.179 120.800 120.500 0.201 0.000 2.246 21 R HA 0.244 4.585 4.340 0.002 0.000 0.199 21 R C 1.395 177.757 176.300 0.102 0.000 0.984 21 R CA 0.663 56.846 56.100 0.138 0.000 1.015 21 R CB 0.008 30.391 30.300 0.138 0.000 0.930 21 R HN 0.564 nan 8.270 nan 0.000 0.475 22 G N 1.699 110.562 108.800 0.105 0.000 2.298 22 G HA2 -0.276 3.685 3.960 0.002 0.000 0.287 22 G HA3 -0.276 3.685 3.960 0.002 0.000 0.287 22 G C -0.237 174.699 174.900 0.060 0.000 1.075 22 G CA 0.477 45.622 45.100 0.074 0.000 0.960 22 G HN 0.436 nan 8.290 nan 0.000 0.502 23 S N -1.273 114.464 115.700 0.063 0.000 2.607 23 S HA 0.897 5.367 4.470 0.002 0.000 0.273 23 S C -2.891 171.725 174.600 0.025 0.000 1.148 23 S CA -1.349 56.879 58.200 0.046 0.000 0.833 23 S CB 3.304 66.539 63.200 0.059 0.000 1.130 23 S HN 0.208 nan 8.310 nan 0.000 0.470 24 P HA 0.285 nan 4.420 nan 0.000 0.268 24 P C -0.797 176.479 177.300 -0.041 0.000 1.208 24 P CA -0.045 63.041 63.100 -0.023 0.000 0.777 24 P CB 0.157 31.848 31.700 -0.016 0.000 0.875 25 A N 4.056 126.790 122.820 -0.143 0.000 2.316 25 A HA 0.460 4.781 4.320 0.002 0.000 0.311 25 A C 0.255 177.727 177.584 -0.187 0.000 1.339 25 A CA -0.614 51.240 52.037 -0.305 0.000 0.960 25 A CB -0.708 17.837 19.000 -0.757 0.000 1.152 25 A HN 0.441 nan 8.150 nan 0.000 0.547 26 I N 2.151 122.722 120.570 0.003 0.000 2.428 26 I HA 0.235 4.406 4.170 0.002 0.000 0.296 26 I C 0.565 176.712 176.117 0.050 0.000 0.985 26 I CA -0.537 60.773 61.300 0.017 0.000 1.260 26 I CB 0.973 38.996 38.000 0.039 0.000 1.389 26 I HN 0.754 nan 8.210 nan 0.000 0.484 27 N N 2.474 121.177 118.700 0.005 0.000 2.776 27 N HA -0.137 4.604 4.740 0.002 0.000 0.250 27 N C -0.719 174.799 175.510 0.013 0.000 1.112 27 N CA 0.319 53.375 53.050 0.010 0.000 0.733 27 N CB -0.672 37.832 38.487 0.028 0.000 1.097 27 N HN 0.272 nan 8.380 nan 0.000 0.558 28 V N 0.952 120.840 119.914 -0.042 0.000 2.488 28 V HA 0.482 4.603 4.120 0.002 0.000 0.277 28 V C 1.132 177.183 176.094 -0.070 0.000 1.046 28 V CA -0.381 61.874 62.300 -0.075 0.000 0.986 28 V CB 1.353 33.040 31.823 -0.227 0.000 0.989 28 V HN 0.342 nan 8.190 nan 0.000 0.475 29 A N 5.521 128.320 122.820 -0.034 0.000 2.440 29 A HA 0.612 4.933 4.320 0.002 0.000 0.251 29 A C -0.352 177.195 177.584 -0.061 0.000 1.089 29 A CA -0.188 51.816 52.037 -0.054 0.000 0.779 29 A CB 0.430 19.448 19.000 0.030 0.000 1.022 29 A HN 0.723 nan 8.150 nan 0.000 0.492 30 V N 4.499 124.312 119.914 -0.169 0.000 2.577 30 V HA 0.388 4.509 4.120 0.002 0.000 0.303 30 V C -0.623 175.290 176.094 -0.301 0.000 1.042 30 V CA -0.582 61.636 62.300 -0.137 0.000 0.872 30 V CB 1.640 33.385 31.823 -0.130 0.000 0.998 30 V HN 0.965 nan 8.190 nan 0.000 0.423 31 H N 2.928 121.927 119.070 -0.118 0.000 2.529 31 H HA 0.640 5.197 4.556 0.002 0.000 0.348 31 H C -1.136 174.017 175.328 -0.290 0.000 1.079 31 H CA -0.529 55.373 56.048 -0.244 0.000 1.198 31 H CB 2.584 32.203 29.762 -0.237 0.000 1.521 31 H HN 0.412 nan 8.280 nan 0.000 0.514 32 V N 4.541 124.291 119.914 -0.274 0.000 2.513 32 V HA 0.357 4.478 4.120 0.002 0.000 0.299 32 V C -0.526 175.387 176.094 -0.302 0.000 1.035 32 V CA -0.617 61.622 62.300 -0.101 0.000 0.889 32 V CB 1.055 32.965 31.823 0.144 0.000 0.988 32 V HN 0.479 nan 8.190 nan 0.000 0.440 33 F N 2.626 122.661 119.950 0.142 0.000 2.577 33 F HA 0.743 5.271 4.527 0.001 0.000 0.318 33 F C 0.137 176.047 175.800 0.183 0.000 1.065 33 F CA -0.821 57.287 58.000 0.180 0.000 0.929 33 F CB 1.975 41.009 39.000 0.057 0.000 1.237 33 F HN 0.319 nan 8.300 nan 0.000 0.468 34 R N 1.864 122.577 120.500 0.355 0.000 2.561 34 R HA 0.362 4.703 4.340 0.002 0.000 0.297 34 R C -0.998 175.315 176.300 0.023 0.000 0.969 34 R CA -0.892 55.152 56.100 -0.094 0.000 0.879 34 R CB 1.639 31.683 30.300 -0.425 0.000 1.178 34 R HN 0.733 nan 8.270 nan 0.000 0.445 35 K N 2.916 123.172 120.400 -0.240 0.000 2.379 35 K HA 0.256 4.577 4.320 0.002 0.000 0.284 35 K C -0.658 175.747 176.600 -0.324 0.000 1.044 35 K CA -0.041 55.931 56.287 -0.524 0.000 0.974 35 K CB 0.999 33.002 32.500 -0.829 0.000 0.962 35 K HN 0.659 nan 8.250 nan 0.000 0.474 36 A N 3.312 125.981 122.820 -0.250 0.000 2.242 36 A HA 0.503 4.824 4.320 0.002 0.000 0.304 36 A C 1.033 178.517 177.584 -0.165 0.000 1.100 36 A CA 0.208 52.152 52.037 -0.155 0.000 0.860 36 A CB 0.661 19.610 19.000 -0.084 0.000 1.168 36 A HN 0.905 nan 8.150 nan 0.000 0.503 37 A N -0.074 122.678 122.820 -0.113 0.000 2.024 37 A HA -0.120 4.201 4.320 0.002 0.000 0.220 37 A C 1.241 178.763 177.584 -0.104 0.000 1.164 37 A CA 2.056 54.032 52.037 -0.101 0.000 0.643 37 A CB -0.650 18.309 19.000 -0.068 0.000 0.806 37 A HN 0.852 nan 8.150 nan 0.000 0.451 38 D N -1.889 118.450 120.400 -0.101 0.000 2.325 38 D HA 0.083 4.724 4.640 0.002 0.000 0.234 38 D C -0.274 175.948 176.300 -0.131 0.000 1.122 38 D CA 0.560 54.504 54.000 -0.095 0.000 0.850 38 D CB -0.293 40.467 40.800 -0.068 0.000 0.921 38 D HN 0.309 nan 8.370 nan 0.000 0.513 39 D N -0.596 119.692 120.400 -0.188 0.000 2.946 39 D HA -0.158 4.483 4.640 0.002 0.000 0.202 39 D C 0.010 176.103 176.300 -0.346 0.000 1.068 39 D CA 1.547 55.389 54.000 -0.265 0.000 1.011 39 D CB -1.931 38.752 40.800 -0.195 0.000 1.105 39 D HN 0.595 nan 8.370 nan 0.000 0.425 40 T N -2.918 111.478 114.554 -0.264 0.000 2.922 40 T HA 0.459 4.810 4.350 0.002 0.000 0.285 40 T C 0.141 174.684 174.700 -0.261 0.000 1.005 40 T CA -0.627 61.339 62.100 -0.224 0.000 1.061 40 T CB 1.052 69.873 68.868 -0.078 0.000 1.007 40 T HN 0.163 nan 8.240 nan 0.000 0.502 41 W N 1.873 123.136 121.300 -0.062 0.000 2.387 41 W HA 0.344 5.006 4.660 0.004 0.000 0.310 41 W C 0.518 177.088 176.519 0.084 0.000 1.181 41 W CA -0.778 56.542 57.345 -0.040 0.000 1.333 41 W CB 0.608 29.946 29.460 -0.204 0.000 1.286 41 W HN 0.532 nan 8.180 nan 0.000 0.455 42 E N 4.788 125.214 120.200 0.376 0.000 2.249 42 E HA 0.230 4.581 4.350 0.002 0.000 0.280 42 E C -2.172 174.696 176.600 0.447 0.000 1.016 42 E CA -2.108 54.487 56.400 0.325 0.000 0.830 42 E CB 0.831 30.645 29.700 0.189 0.000 1.081 42 E HN 0.010 nan 8.360 nan 0.000 0.395 43 P HA -0.045 nan 4.420 nan 0.000 0.264 43 P C -0.319 177.078 177.300 0.160 0.000 1.193 43 P CA 0.401 63.597 63.100 0.159 0.000 0.763 43 P CB 0.247 32.008 31.700 0.101 0.000 0.810 44 F N 3.125 123.028 119.950 -0.079 0.000 2.549 44 F HA 0.587 5.113 4.527 -0.002 0.000 0.275 44 F C 0.137 175.912 175.800 -0.042 0.000 0.990 44 F CA 0.622 58.627 58.000 0.009 0.000 1.274 44 F CB 0.410 39.488 39.000 0.131 0.000 1.064 44 F HN 0.412 nan 8.300 nan 0.000 0.715 45 A N -0.327 122.432 122.820 -0.103 0.000 2.586 45 A HA 0.651 4.972 4.320 0.002 0.000 0.291 45 A C -1.165 176.306 177.584 -0.189 0.000 1.062 45 A CA 0.056 51.974 52.037 -0.199 0.000 0.666 45 A CB 0.571 19.446 19.000 -0.208 0.000 1.281 45 A HN 0.574 nan 8.150 nan 0.000 0.421 46 S N -0.807 114.764 115.700 -0.214 0.000 2.588 46 S HA 0.977 5.448 4.470 0.002 0.000 0.269 46 S C -0.206 174.247 174.600 -0.244 0.000 1.157 46 S CA 0.054 58.075 58.200 -0.299 0.000 0.824 46 S CB 1.145 64.070 63.200 -0.459 0.000 1.126 46 S HN 2.712 nan 8.310 nan 0.000 0.464 47 G N 0.355 108.994 108.800 -0.268 0.000 2.428 47 G HA2 0.575 4.536 3.960 0.002 0.000 0.304 47 G HA3 0.575 4.536 3.960 0.002 0.000 0.304 47 G C -2.334 172.463 174.900 -0.170 0.000 1.303 47 G CA -0.894 44.096 45.100 -0.183 0.000 0.825 47 G HN 0.747 nan 8.290 nan 0.000 0.484 48 K N 0.245 120.576 120.400 -0.114 0.000 2.375 48 K HA 0.625 4.946 4.320 0.002 0.000 0.249 48 K C 0.032 176.588 176.600 -0.073 0.000 0.942 48 K CA -0.645 55.587 56.287 -0.091 0.000 0.806 48 K CB 2.123 34.584 32.500 -0.064 0.000 1.227 48 K HN 0.807 nan 8.250 nan 0.000 0.430 49 T N -0.833 113.674 114.554 -0.078 0.000 2.926 49 T HA 0.100 4.451 4.350 0.002 0.000 0.307 49 T C 0.746 175.424 174.700 -0.038 0.000 1.059 49 T CA -0.688 61.370 62.100 -0.069 0.000 1.122 49 T CB 0.893 69.701 68.868 -0.100 0.000 0.972 49 T HN 0.569 nan 8.240 nan 0.000 0.545 50 S N 1.666 117.355 115.700 -0.017 0.000 2.652 50 S HA 0.166 4.637 4.470 0.002 0.000 0.267 50 S C 1.501 176.098 174.600 -0.005 0.000 1.201 50 S CA -0.375 57.824 58.200 -0.003 0.000 0.996 50 S CB 0.530 63.742 63.200 0.020 0.000 1.054 50 S HN 0.869 nan 8.310 nan 0.000 0.561 51 E N 0.857 121.057 120.200 -0.000 0.000 2.267 51 E HA -0.159 4.192 4.350 0.002 0.000 0.197 51 E C 1.634 178.235 176.600 0.003 0.000 0.998 51 E CA 1.600 58.001 56.400 0.002 0.000 0.830 51 E CB -0.970 28.731 29.700 0.001 0.000 0.751 51 E HN 0.695 nan 8.360 nan 0.000 0.491 52 S N -0.683 115.021 115.700 0.006 0.000 2.575 52 S HA 0.375 4.846 4.470 0.002 0.000 0.215 52 S C 1.514 176.112 174.600 -0.003 0.000 0.966 52 S CA 0.297 58.502 58.200 0.009 0.000 0.911 52 S CB 0.077 63.291 63.200 0.024 0.000 0.780 52 S HN 0.509 nan 8.310 nan 0.000 0.514 53 G N 0.546 109.334 108.800 -0.021 0.000 2.148 53 G HA2 -0.237 3.724 3.960 0.002 0.000 0.254 53 G HA3 -0.237 3.724 3.960 0.002 0.000 0.254 53 G C -0.290 174.572 174.900 -0.063 0.000 0.981 53 G CA 0.271 45.337 45.100 -0.057 0.000 0.670 53 G HN 0.621 nan 8.290 nan 0.000 0.528 54 E N -0.932 119.253 120.200 -0.026 0.000 2.207 54 E HA 0.712 5.063 4.350 0.002 0.000 0.270 54 E C -0.864 175.706 176.600 -0.050 0.000 0.927 54 E CA -1.049 55.322 56.400 -0.049 0.000 0.799 54 E CB 2.239 31.989 29.700 0.083 0.000 1.172 54 E HN 0.218 nan 8.360 nan 0.000 0.404 55 L N 2.941 124.053 121.223 -0.185 0.000 2.404 55 L HA 0.337 4.678 4.340 0.002 0.000 0.272 55 L C -1.404 175.305 176.870 -0.267 0.000 0.980 55 L CA -0.238 54.522 54.840 -0.134 0.000 0.836 55 L CB 0.902 42.883 42.059 -0.130 0.000 1.238 55 L HN 0.589 nan 8.230 nan 0.000 0.408 56 H N 3.021 122.052 119.070 -0.065 0.000 2.737 56 H HA 0.574 5.120 4.556 -0.016 0.000 0.358 56 H C 0.575 175.861 175.328 -0.070 0.000 1.187 56 H CA -0.209 55.801 56.048 -0.062 0.000 1.221 56 H CB 2.094 31.827 29.762 -0.049 0.000 1.799 56 H HN 0.788 nan 8.280 nan 0.000 0.568 57 G N 0.866 109.705 108.800 0.064 0.000 2.160 57 G HA2 -0.261 3.700 3.960 0.002 0.000 0.251 57 G HA3 -0.261 3.700 3.960 0.002 0.000 0.251 57 G C 0.947 175.815 174.900 -0.053 0.000 1.008 57 G CA 0.609 45.710 45.100 0.001 0.000 0.724 57 G HN 0.508 nan 8.290 nan 0.000 0.514 58 L N -1.141 120.033 121.223 -0.081 0.000 2.109 58 L HA 0.227 4.568 4.340 0.002 0.000 0.207 58 L C 1.717 178.500 176.870 -0.146 0.000 1.086 58 L CA 1.875 56.645 54.840 -0.117 0.000 0.760 58 L CB 0.011 42.001 42.059 -0.115 0.000 0.910 58 L HN 0.462 nan 8.230 nan 0.000 0.437 59 T N -2.224 112.259 114.554 -0.118 0.000 2.671 59 T HA 0.429 4.780 4.350 0.002 0.000 0.300 59 T C -0.946 173.739 174.700 -0.025 0.000 1.238 59 T CA -0.220 61.824 62.100 -0.094 0.000 1.020 59 T CB 1.667 70.536 68.868 0.002 0.000 1.503 59 T HN 0.145 nan 8.240 nan 0.000 0.497 60 T N -1.178 113.405 114.554 0.047 0.000 2.930 60 T HA 0.513 4.864 4.350 0.002 0.000 0.290 60 T C 0.956 175.757 174.700 0.168 0.000 1.052 60 T CA -0.474 61.673 62.100 0.079 0.000 1.017 60 T CB 1.734 70.636 68.868 0.056 0.000 1.137 60 T HN 0.728 nan 8.240 nan 0.000 0.511 61 E N 0.452 120.744 120.200 0.153 0.000 2.118 61 E HA -0.208 4.143 4.350 0.002 0.000 0.195 61 E C 1.757 178.468 176.600 0.184 0.000 0.992 61 E CA 1.616 58.132 56.400 0.193 0.000 0.804 61 E CB -0.051 29.730 29.700 0.135 0.000 0.741 61 E HN 0.799 nan 8.360 nan 0.000 0.458 62 E N -0.274 120.009 120.200 0.138 0.000 2.058 62 E HA -0.194 4.157 4.350 0.002 0.000 0.194 62 E C 1.915 178.614 176.600 0.164 0.000 0.997 62 E CA 1.174 57.647 56.400 0.122 0.000 0.801 62 E CB 0.098 29.849 29.700 0.084 0.000 0.746 62 E HN 0.243 nan 8.360 nan 0.000 0.450 63 E N -0.247 120.077 120.200 0.207 0.000 2.318 63 E HA -0.053 4.298 4.350 0.002 0.000 0.193 63 E C 0.272 177.178 176.600 0.510 0.000 0.998 63 E CA 0.107 56.675 56.400 0.279 0.000 0.859 63 E CB 0.018 29.823 29.700 0.175 0.000 0.812 63 E HN 0.095 nan 8.360 nan 0.000 0.492 64 F N 3.203 123.326 119.950 0.288 0.000 2.626 64 F HA 0.098 4.627 4.527 0.004 0.000 0.353 64 F C 0.390 176.279 175.800 0.148 0.000 1.230 64 F CA -1.373 56.772 58.000 0.242 0.000 1.298 64 F CB -0.603 38.479 39.000 0.137 0.000 1.670 64 F HN -0.337 nan 8.300 nan 0.000 0.633 65 V N 0.547 120.540 119.914 0.132 0.000 3.336 65 V HA 0.334 4.455 4.120 0.002 0.000 0.304 65 V C 0.733 176.771 176.094 -0.094 0.000 1.073 65 V CA -1.072 61.235 62.300 0.012 0.000 1.074 65 V CB 0.683 32.548 31.823 0.071 0.000 1.161 65 V HN 0.417 nan 8.190 nan 0.000 0.460 66 E N 0.650 120.805 120.200 -0.075 0.000 2.442 66 E HA 0.440 4.791 4.350 0.002 0.000 0.262 66 E C 0.074 176.639 176.600 -0.059 0.000 1.004 66 E CA 1.263 57.619 56.400 -0.073 0.000 0.928 66 E CB 0.616 30.288 29.700 -0.047 0.000 0.937 66 E HN 1.280 nan 8.360 nan 0.000 0.446 67 G N 2.761 111.525 108.800 -0.060 0.000 2.313 67 G HA2 0.227 4.188 3.960 0.002 0.000 0.296 67 G HA3 0.227 4.188 3.960 0.002 0.000 0.296 67 G C -1.210 173.548 174.900 -0.237 0.000 1.356 67 G CA -0.822 44.145 45.100 -0.221 0.000 0.833 67 G HN 0.467 nan 8.290 nan 0.000 0.552 68 I N 0.858 121.215 120.570 -0.354 0.000 2.315 68 I HA 0.445 4.616 4.170 0.002 0.000 0.291 68 I C -0.848 175.067 176.117 -0.337 0.000 1.006 68 I CA -0.564 60.592 61.300 -0.240 0.000 1.265 68 I CB 1.082 38.995 38.000 -0.146 0.000 1.387 68 I HN 0.370 nan 8.210 nan 0.000 0.475 69 Y N 4.898 125.002 120.300 -0.328 0.000 2.468 69 Y HA 0.496 5.049 4.550 0.006 0.000 0.342 69 Y C -0.030 175.711 175.900 -0.265 0.000 1.021 69 Y CA -0.886 57.019 58.100 -0.326 0.000 1.079 69 Y CB 1.905 39.927 38.460 -0.730 0.000 1.226 69 Y HN 0.393 nan 8.280 nan 0.000 0.460 70 K N 1.735 122.105 120.400 -0.049 0.000 2.413 70 K HA 0.691 5.012 4.320 0.002 0.000 0.257 70 K C -2.061 174.576 176.600 0.060 0.000 0.946 70 K CA -0.578 55.596 56.287 -0.189 0.000 0.823 70 K CB 1.246 33.224 32.500 -0.870 0.000 1.109 70 K HN 0.520 nan 8.250 nan 0.000 0.427 71 V N 4.447 124.439 119.914 0.130 0.000 2.328 71 V HA 0.218 4.339 4.120 0.002 0.000 0.278 71 V C -0.272 175.856 176.094 0.056 0.000 1.021 71 V CA -0.621 61.752 62.300 0.122 0.000 0.838 71 V CB 1.075 32.990 31.823 0.153 0.000 0.999 71 V HN 0.815 nan 8.190 nan 0.000 0.447 72 E N 5.886 126.121 120.200 0.058 0.000 2.134 72 E HA 0.506 4.857 4.350 0.002 0.000 0.278 72 E C -1.196 175.406 176.600 0.003 0.000 0.959 72 E CA -0.582 55.808 56.400 -0.018 0.000 0.783 72 E CB 1.188 30.850 29.700 -0.064 0.000 1.095 72 E HN 0.655 nan 8.360 nan 0.000 0.399 73 I N 4.028 124.581 120.570 -0.030 0.000 2.362 73 I HA 0.150 4.321 4.170 0.002 0.000 0.289 73 I C -0.492 175.624 176.117 -0.002 0.000 0.994 73 I CA -0.826 60.449 61.300 -0.042 0.000 1.158 73 I CB 1.530 39.464 38.000 -0.109 0.000 1.315 73 I HN 0.412 nan 8.210 nan 0.000 0.451 74 D N 5.199 125.616 120.400 0.029 0.000 2.619 74 D HA 0.036 4.677 4.640 0.002 0.000 0.224 74 D C 1.601 177.940 176.300 0.065 0.000 1.133 74 D CA 0.087 54.137 54.000 0.082 0.000 1.017 74 D CB 0.684 41.548 40.800 0.108 0.000 1.077 74 D HN 0.638 nan 8.370 nan 0.000 0.503 75 T N -1.625 112.968 114.554 0.065 0.000 2.821 75 T HA -0.177 4.174 4.350 0.002 0.000 0.267 75 T C 1.754 176.588 174.700 0.224 0.000 1.046 75 T CA 0.676 62.824 62.100 0.079 0.000 1.139 75 T CB 0.227 69.166 68.868 0.120 0.000 0.871 75 T HN 0.193 nan 8.240 nan 0.000 0.454 76 K N 1.028 121.562 120.400 0.225 0.000 2.057 76 K HA -0.067 4.254 4.320 0.002 0.000 0.207 76 K C 2.571 179.286 176.600 0.191 0.000 1.049 76 K CA 1.444 57.874 56.287 0.238 0.000 0.931 76 K CB -0.348 32.231 32.500 0.132 0.000 0.714 76 K HN 0.334 nan 8.250 nan 0.000 0.440 77 S N 0.115 115.896 115.700 0.135 0.000 2.383 77 S HA -0.190 4.281 4.470 0.002 0.000 0.229 77 S C 1.576 176.224 174.600 0.080 0.000 1.030 77 S CA 1.390 59.648 58.200 0.097 0.000 1.002 77 S CB -0.493 62.757 63.200 0.084 0.000 0.829 77 S HN 0.440 nan 8.310 nan 0.000 0.467 78 Y N 0.817 121.075 120.300 -0.071 0.000 2.114 78 Y HA -0.206 4.350 4.550 0.010 0.000 0.284 78 Y C 1.942 177.741 175.900 -0.168 0.000 1.143 78 Y CA 1.432 59.413 58.100 -0.198 0.000 1.135 78 Y CB -0.655 37.573 38.460 -0.388 0.000 0.980 78 Y HN 0.277 nan 8.280 nan 0.000 0.499 79 W N 0.812 122.140 121.300 0.046 0.000 2.358 79 W HA -0.152 4.510 4.660 0.003 0.000 0.303 79 W C 2.442 178.916 176.519 -0.074 0.000 1.208 79 W CA 1.367 58.690 57.345 -0.038 0.000 1.274 79 W CB -0.187 29.327 29.460 0.090 0.000 1.138 79 W HN -0.063 nan 8.180 nan 0.000 0.515 80 K N 0.014 120.523 120.400 0.183 0.000 2.097 80 K HA -0.108 4.213 4.320 0.002 0.000 0.206 80 K C 2.196 178.815 176.600 0.031 0.000 1.049 80 K CA 1.293 57.641 56.287 0.101 0.000 0.933 80 K CB -0.485 32.064 32.500 0.082 0.000 0.717 80 K HN 0.098 nan 8.250 nan 0.000 0.442 81 A N 0.870 123.672 122.820 -0.030 0.000 2.070 81 A HA -0.075 4.246 4.320 0.002 0.000 0.220 81 A C 1.744 179.270 177.584 -0.095 0.000 1.159 81 A CA 1.091 53.085 52.037 -0.072 0.000 0.656 81 A CB -0.324 18.611 19.000 -0.108 0.000 0.800 81 A HN 0.187 nan 8.150 nan 0.000 0.453 82 L N -1.575 119.583 121.223 -0.108 0.000 2.628 82 L HA 0.264 4.605 4.340 0.002 0.000 0.229 82 L C 1.528 178.419 176.870 0.035 0.000 1.137 82 L CA 0.475 55.280 54.840 -0.059 0.000 0.909 82 L CB 0.044 42.048 42.059 -0.093 0.000 1.137 82 L HN 0.532 nan 8.230 nan 0.000 0.470 83 G N 0.907 109.734 108.800 0.045 0.000 2.157 83 G HA2 -0.262 3.699 3.960 0.002 0.000 0.248 83 G HA3 -0.262 3.699 3.960 0.002 0.000 0.248 83 G C 0.076 175.022 174.900 0.076 0.000 0.979 83 G CA -0.225 44.907 45.100 0.053 0.000 0.650 83 G HN 0.274 nan 8.290 nan 0.000 0.529 84 I N 1.496 122.141 120.570 0.124 0.000 2.377 84 I HA 0.429 4.600 4.170 0.002 0.000 0.293 84 I C 0.140 176.326 176.117 0.116 0.000 0.987 84 I CA -0.694 60.676 61.300 0.117 0.000 1.185 84 I CB 2.049 40.133 38.000 0.140 0.000 1.341 84 I HN 0.023 nan 8.210 nan 0.000 0.455 85 S N 7.825 123.568 115.700 0.071 0.000 2.415 85 S HA 0.353 4.824 4.470 0.002 0.000 0.313 85 S C -2.081 172.520 174.600 0.002 0.000 1.067 85 S CA -1.006 57.226 58.200 0.054 0.000 1.099 85 S CB 0.227 63.458 63.200 0.051 0.000 0.991 85 S HN 0.444 nan 8.310 nan 0.000 0.491 86 P HA 0.355 nan 4.420 nan 0.000 0.281 86 P C 0.512 177.595 177.300 -0.361 0.000 1.281 86 P CA -0.766 62.191 63.100 -0.239 0.000 0.811 86 P CB 0.781 32.425 31.700 -0.093 0.000 1.154 87 F N 0.126 119.581 119.950 -0.826 0.000 2.179 87 F HA 0.044 4.571 4.527 -0.000 0.000 0.292 87 F C 1.018 176.511 175.800 -0.511 0.000 1.089 87 F CA 0.987 58.471 58.000 -0.860 0.000 1.295 87 F CB -0.668 37.603 39.000 -1.216 0.000 1.041 87 F HN 0.280 nan 8.300 nan 0.000 0.487 88 H N 0.315 119.339 119.070 -0.075 0.000 2.511 88 H HA 0.169 4.728 4.556 0.004 0.000 0.346 88 H C 1.211 176.463 175.328 -0.126 0.000 1.128 88 H CA -0.208 55.792 56.048 -0.080 0.000 1.342 88 H CB 0.755 30.618 29.762 0.169 0.000 1.470 88 H HN 0.037 nan 8.280 nan 0.000 0.546 89 E N 1.479 121.605 120.200 -0.122 0.000 2.046 89 E HA -0.063 4.288 4.350 0.002 0.000 0.190 89 E C 0.379 176.938 176.600 -0.069 0.000 0.982 89 E CA 1.191 57.488 56.400 -0.172 0.000 0.800 89 E CB 0.156 29.639 29.700 -0.362 0.000 0.756 89 E HN 0.759 nan 8.360 nan 0.000 0.449 90 H N -2.970 116.123 119.070 0.038 0.000 2.948 90 H HA 0.684 5.240 4.556 0.000 0.000 0.315 90 H C -1.220 174.008 175.328 -0.168 0.000 1.360 90 H CA -0.923 55.102 56.048 -0.039 0.000 1.125 90 H CB 1.045 30.785 29.762 -0.036 0.000 1.844 90 H HN -0.022 nan 8.280 nan 0.000 0.529 91 A N 0.889 123.613 122.820 -0.160 0.000 2.305 91 A HA 0.452 4.772 4.320 0.002 0.000 0.322 91 A C -0.427 177.106 177.584 -0.085 0.000 1.187 91 A CA -0.645 51.090 52.037 -0.503 0.000 0.825 91 A CB 0.853 19.272 19.000 -0.967 0.000 1.164 91 A HN 0.641 nan 8.150 nan 0.000 0.498 92 E N 1.233 121.455 120.200 0.037 0.000 2.199 92 E HA 0.498 4.849 4.350 0.002 0.000 0.265 92 E C -1.465 175.194 176.600 0.098 0.000 0.882 92 E CA -0.614 55.829 56.400 0.072 0.000 0.759 92 E CB 2.257 32.016 29.700 0.098 0.000 1.148 92 E HN 0.375 nan 8.360 nan 0.000 0.412 93 V N 3.901 123.874 119.914 0.099 0.000 2.350 93 V HA 0.301 4.422 4.120 0.002 0.000 0.285 93 V C -0.406 175.847 176.094 0.265 0.000 1.014 93 V CA -0.756 61.647 62.300 0.171 0.000 0.831 93 V CB 1.481 33.391 31.823 0.145 0.000 1.000 93 V HN 0.393 nan 8.190 nan 0.000 0.433 94 V N 6.736 126.811 119.914 0.269 0.000 2.448 94 V HA 0.745 4.866 4.120 0.002 0.000 0.295 94 V C -0.541 175.782 176.094 0.382 0.000 1.025 94 V CA -0.528 61.927 62.300 0.260 0.000 0.859 94 V CB 1.326 33.255 31.823 0.177 0.000 0.988 94 V HN 0.826 nan 8.190 nan 0.000 0.431 95 F N 1.056 121.091 119.950 0.141 0.000 2.678 95 F HA 0.712 5.246 4.527 0.012 0.000 0.308 95 F C -0.465 175.409 175.800 0.123 0.000 1.118 95 F CA -0.896 57.171 58.000 0.111 0.000 0.959 95 F CB 1.216 40.260 39.000 0.075 0.000 1.305 95 F HN 0.240 nan 8.300 nan 0.000 0.443 96 T N 2.354 117.009 114.554 0.169 0.000 2.817 96 T HA 0.700 5.051 4.350 0.002 0.000 0.293 96 T C -0.082 174.701 174.700 0.138 0.000 0.964 96 T CA 0.029 62.168 62.100 0.064 0.000 1.085 96 T CB 0.959 69.870 68.868 0.072 0.000 0.921 96 T HN 0.919 nan 8.240 nan 0.000 0.502 97 A N 3.526 126.330 122.820 -0.026 0.000 2.340 97 A HA 0.672 4.993 4.320 0.002 0.000 0.331 97 A C 0.660 178.185 177.584 -0.099 0.000 1.140 97 A CA -0.824 51.117 52.037 -0.160 0.000 0.801 97 A CB 0.358 18.933 19.000 -0.709 0.000 1.234 97 A HN 0.847 nan 8.150 nan 0.000 0.469 98 N N 0.616 119.357 118.700 0.068 0.000 2.741 98 N HA -0.170 4.571 4.740 0.002 0.000 0.251 98 N C 0.195 175.720 175.510 0.025 0.000 1.112 98 N CA 1.330 54.399 53.050 0.031 0.000 0.750 98 N CB -0.813 37.593 38.487 -0.135 0.000 1.119 98 N HN 0.926 nan 8.380 nan 0.000 0.561 99 D N -0.478 119.954 120.400 0.054 0.000 2.349 99 D HA -0.000 4.641 4.640 0.002 0.000 0.215 99 D C 0.686 177.009 176.300 0.039 0.000 1.016 99 D CA 0.706 54.727 54.000 0.035 0.000 0.870 99 D CB -0.184 40.638 40.800 0.036 0.000 0.917 99 D HN 0.317 nan 8.370 nan 0.000 0.524 100 S N -0.630 115.101 115.700 0.052 0.000 2.558 100 S HA 0.572 5.043 4.470 0.002 0.000 0.238 100 S C 0.617 175.237 174.600 0.033 0.000 1.183 100 S CA -0.157 58.065 58.200 0.037 0.000 1.185 100 S CB 0.282 63.504 63.200 0.037 0.000 1.003 100 S HN 0.579 nan 8.310 nan 0.000 0.478 101 G N 2.202 111.021 108.800 0.031 0.000 2.707 101 G HA2 -0.014 3.947 3.960 0.002 0.000 0.686 101 G HA3 -0.014 3.947 3.960 0.002 0.000 0.686 101 G C -3.318 171.607 174.900 0.041 0.000 1.315 101 G CA -0.811 44.306 45.100 0.028 0.000 0.832 101 G HN 0.385 nan 8.290 nan 0.000 0.573 102 P HA 0.365 nan 4.420 nan 0.000 0.267 102 P C -0.323 177.012 177.300 0.060 0.000 1.205 102 P CA 0.187 63.329 63.100 0.069 0.000 0.765 102 P CB 0.809 32.550 31.700 0.069 0.000 0.828 103 R N 2.579 123.135 120.500 0.094 0.000 2.867 103 R HA 0.511 4.852 4.340 0.002 0.000 0.268 103 R C 0.156 176.433 176.300 -0.037 0.000 1.014 103 R CA -1.042 55.005 56.100 -0.089 0.000 0.946 103 R CB 1.551 31.619 30.300 -0.386 0.000 1.208 103 R HN 0.442 nan 8.270 nan 0.000 0.477 104 R N 1.446 121.852 120.500 -0.156 0.000 2.346 104 R HA 0.375 4.716 4.340 0.002 0.000 0.311 104 R C -0.787 175.378 176.300 -0.224 0.000 0.983 104 R CA -0.464 55.610 56.100 -0.044 0.000 0.880 104 R CB 0.632 30.920 30.300 -0.020 0.000 1.100 104 R HN 0.491 nan 8.270 nan 0.000 0.453 105 Y N 0.190 120.517 120.300 0.046 0.000 2.341 105 Y HA 0.287 4.835 4.550 -0.002 0.000 0.338 105 Y C 0.367 176.218 175.900 -0.082 0.000 0.965 105 Y CA -0.493 57.595 58.100 -0.020 0.000 1.108 105 Y CB 2.212 40.678 38.460 0.010 0.000 1.180 105 Y HN 0.339 nan 8.280 nan 0.000 0.458 106 T N 5.313 119.875 114.554 0.013 0.000 2.758 106 T HA 0.466 4.817 4.350 0.002 0.000 0.285 106 T C -0.417 174.245 174.700 -0.064 0.000 0.981 106 T CA -0.516 61.559 62.100 -0.041 0.000 0.965 106 T CB 0.382 69.217 68.868 -0.054 0.000 0.927 106 T HN 0.254 nan 8.240 nan 0.000 0.448 107 I N 3.507 124.024 120.570 -0.089 0.000 2.307 107 I HA 0.526 4.697 4.170 0.002 0.000 0.289 107 I C 0.466 176.535 176.117 -0.079 0.000 1.021 107 I CA -0.962 60.275 61.300 -0.104 0.000 1.224 107 I CB 0.348 38.277 38.000 -0.118 0.000 1.376 107 I HN 0.648 nan 8.210 nan 0.000 0.470 108 A N 5.632 128.417 122.820 -0.059 0.000 2.324 108 A HA 0.934 5.255 4.320 0.002 0.000 0.330 108 A C -0.325 177.246 177.584 -0.022 0.000 1.165 108 A CA -0.480 51.530 52.037 -0.045 0.000 0.813 108 A CB 1.408 20.388 19.000 -0.033 0.000 1.197 108 A HN 0.797 nan 8.150 nan 0.000 0.484 109 A N 1.264 124.068 122.820 -0.025 0.000 2.414 109 A HA 0.691 5.012 4.320 0.002 0.000 0.306 109 A C -1.432 176.161 177.584 0.014 0.000 1.054 109 A CA -0.423 51.620 52.037 0.009 0.000 0.724 109 A CB 1.291 20.274 19.000 -0.029 0.000 1.267 109 A HN 1.523 nan 8.150 nan 0.000 0.418 110 L N 2.791 124.060 121.223 0.075 0.000 2.325 110 L HA 0.698 5.039 4.340 0.002 0.000 0.281 110 L C -1.311 175.664 176.870 0.176 0.000 1.004 110 L CA -0.274 54.621 54.840 0.092 0.000 0.823 110 L CB 1.035 43.146 42.059 0.086 0.000 1.236 110 L HN 0.618 nan 8.230 nan 0.000 0.415 111 L N 4.289 125.634 121.223 0.204 0.000 2.329 111 L HA 0.709 5.050 4.340 0.002 0.000 0.279 111 L C -0.063 177.163 176.870 0.593 0.000 1.014 111 L CA -0.362 54.713 54.840 0.392 0.000 0.814 111 L CB 1.790 44.034 42.059 0.308 0.000 1.257 111 L HN 0.614 nan 8.230 nan 0.000 0.424 112 S N 1.882 117.899 115.700 0.527 0.000 2.671 112 S HA 0.478 4.949 4.470 0.002 0.000 0.299 112 S C -2.078 172.468 174.600 -0.089 0.000 1.116 112 S CA -1.028 57.334 58.200 0.270 0.000 0.912 112 S CB 2.324 65.613 63.200 0.148 0.000 1.130 112 S HN 0.356 nan 8.310 nan 0.000 0.501 113 P HA -0.021 nan 4.420 nan 0.000 0.217 113 P C 0.036 177.234 177.300 -0.169 0.000 1.150 113 P CA 1.336 63.991 63.100 -0.742 0.000 0.832 113 P CB 0.066 31.458 31.700 -0.513 0.000 0.787 114 Y N -2.048 118.208 120.300 -0.074 0.000 2.660 114 Y HA 0.462 5.012 4.550 0.001 0.000 0.254 114 Y C 0.622 176.611 175.900 0.148 0.000 1.176 114 Y CA -0.120 57.985 58.100 0.008 0.000 1.195 114 Y CB 0.606 38.988 38.460 -0.131 0.000 1.190 114 Y HN -0.186 nan 8.280 nan 0.000 0.535 115 S N -0.059 115.847 115.700 0.342 0.000 2.547 115 S HA 0.669 5.140 4.470 0.002 0.000 0.270 115 S C -1.775 172.988 174.600 0.272 0.000 1.150 115 S CA -0.495 57.852 58.200 0.245 0.000 0.850 115 S CB 0.864 64.130 63.200 0.111 0.000 1.118 115 S HN 0.191 nan 8.310 nan 0.000 0.461 116 Y N -0.055 120.267 120.300 0.037 0.000 2.638 116 Y HA 0.832 5.380 4.550 -0.003 0.000 0.335 116 Y C -0.651 175.252 175.900 0.005 0.000 1.155 116 Y CA -0.847 57.271 58.100 0.030 0.000 1.046 116 Y CB 0.931 39.390 38.460 -0.002 0.000 1.303 116 Y HN 0.664 nan 8.280 nan 0.000 0.460 117 S N 0.515 116.325 115.700 0.183 0.000 2.599 117 S HA 0.841 5.312 4.470 0.002 0.000 0.294 117 S C -1.072 173.639 174.600 0.186 0.000 1.094 117 S CA -0.525 57.731 58.200 0.094 0.000 0.931 117 S CB 2.031 65.257 63.200 0.043 0.000 1.093 117 S HN 1.095 nan 8.310 nan 0.000 0.488 118 T N 0.745 115.377 114.554 0.130 0.000 2.916 118 T HA 0.763 5.114 4.350 0.002 0.000 0.305 118 T C -1.124 173.603 174.700 0.045 0.000 1.119 118 T CA -0.101 62.059 62.100 0.101 0.000 1.008 118 T CB 1.688 70.638 68.868 0.136 0.000 1.129 118 T HN 1.320 nan 8.240 nan 0.000 0.480 119 T N 0.995 115.558 114.554 0.015 0.000 2.894 119 T HA 0.790 5.141 4.350 0.002 0.000 0.309 119 T C -1.269 173.411 174.700 -0.033 0.000 1.208 119 T CA -0.475 61.622 62.100 -0.005 0.000 1.016 119 T CB 1.448 70.316 68.868 -0.001 0.000 1.192 119 T HN 0.950 nan 8.240 nan 0.000 0.491 120 A N 2.425 125.219 122.820 -0.043 0.000 2.330 120 A HA 0.778 5.099 4.320 0.002 0.000 0.327 120 A C -0.580 176.977 177.584 -0.045 0.000 1.155 120 A CA -0.720 51.278 52.037 -0.065 0.000 0.803 120 A CB 1.377 20.322 19.000 -0.092 0.000 1.208 120 A HN 0.990 nan 8.150 nan 0.000 0.477 121 V N 3.113 122.996 119.914 -0.051 0.000 2.357 121 V HA 0.453 4.574 4.120 0.002 0.000 0.284 121 V C -0.480 175.557 176.094 -0.095 0.000 1.018 121 V CA -0.442 61.823 62.300 -0.057 0.000 0.841 121 V CB 1.289 33.084 31.823 -0.047 0.000 0.991 121 V HN 0.624 nan 8.190 nan 0.000 0.437 122 V N 4.671 124.508 119.914 -0.129 0.000 2.444 122 V HA 0.736 4.857 4.120 0.002 0.000 0.294 122 V C 0.215 176.191 176.094 -0.198 0.000 1.022 122 V CA -0.269 61.876 62.300 -0.259 0.000 0.850 122 V CB 1.940 33.595 31.823 -0.281 0.000 0.992 122 V HN 1.028 nan 8.190 nan 0.000 0.426 123 T N 1.015 115.443 114.554 -0.210 0.000 2.887 123 T HA 0.572 4.923 4.350 0.002 0.000 0.292 123 T C -0.313 174.316 174.700 -0.117 0.000 1.087 123 T CA -0.936 61.089 62.100 -0.126 0.000 1.009 123 T CB 1.934 70.754 68.868 -0.080 0.000 1.203 123 T HN 0.365 nan 8.240 nan 0.000 0.518 124 N N 0.000 118.658 118.700 -0.069 0.000 1.763 124 N HA 0.000 4.741 4.740 0.002 0.000 0.220 124 N CA 0.000 53.023 53.050 -0.046 0.000 0.885 124 N CB 0.000 38.470 38.487 -0.029 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667