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 1e4h_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTNP 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 0.000 175.009 174.990 0.031 0.000 1.270 10 C CA 0.000 59.032 59.018 0.023 0.000 1.963 10 C CB 0.000 27.754 27.740 0.023 0.000 2.134 11 P HA 0.159 nan 4.420 nan 0.000 0.245 11 P C -0.065 177.258 177.300 0.038 0.000 1.206 11 P CA 0.576 63.735 63.100 0.098 0.000 0.781 11 P CB 0.444 32.297 31.700 0.254 0.000 0.994 12 L N 0.472 121.609 121.223 -0.145 0.000 2.404 12 L HA 0.520 4.861 4.340 0.001 0.000 0.272 12 L C -1.055 175.742 176.870 -0.121 0.000 0.980 12 L CA -0.816 53.906 54.840 -0.198 0.000 0.836 12 L CB 1.602 43.333 42.059 -0.547 0.000 1.238 12 L HN -0.236 nan 8.230 nan 0.000 0.408 13 M N 4.844 124.396 119.600 -0.081 0.000 2.457 13 M HA 0.693 5.174 4.480 0.001 0.000 0.300 13 M C -1.227 174.986 176.300 -0.146 0.000 1.141 13 M CA -0.770 54.447 55.300 -0.139 0.000 0.901 13 M CB 2.524 35.054 32.600 -0.117 0.000 1.687 13 M HN 0.216 nan 8.290 nan 0.000 0.449 14 V N 1.997 121.794 119.914 -0.195 0.000 2.540 14 V HA 0.569 4.690 4.120 0.001 0.000 0.302 14 V C -0.711 175.272 176.094 -0.184 0.000 1.035 14 V CA -0.772 61.433 62.300 -0.158 0.000 0.873 14 V CB 2.062 33.804 31.823 -0.135 0.000 0.992 14 V HN 0.763 nan 8.190 nan 0.000 0.428 15 K N 3.520 123.834 120.400 -0.144 0.000 2.426 15 K HA 0.796 5.117 4.320 0.001 0.000 0.254 15 K C -1.805 174.721 176.600 -0.123 0.000 0.936 15 K CA -0.466 55.740 56.287 -0.134 0.000 0.801 15 K CB 2.152 34.590 32.500 -0.102 0.000 1.139 15 K HN 0.494 nan 8.250 nan 0.000 0.424 16 V N 5.332 125.159 119.914 -0.145 0.000 2.540 16 V HA 0.482 4.603 4.120 0.001 0.000 0.302 16 V C -0.784 175.207 176.094 -0.172 0.000 1.035 16 V CA -1.029 61.166 62.300 -0.176 0.000 0.873 16 V CB 1.483 33.152 31.823 -0.258 0.000 0.992 16 V HN 0.609 nan 8.190 nan 0.000 0.428 17 L N 3.138 124.283 121.223 -0.131 0.000 2.354 17 L HA 0.617 4.958 4.340 0.001 0.000 0.269 17 L C -0.370 176.460 176.870 -0.067 0.000 1.005 17 L CA -0.310 54.480 54.840 -0.084 0.000 0.819 17 L CB 1.929 43.975 42.059 -0.023 0.000 1.311 17 L HN 0.657 nan 8.230 nan 0.000 0.423 18 D N 1.527 121.913 120.400 -0.024 0.000 2.359 18 D HA 0.381 5.021 4.640 0.001 0.000 0.230 18 D C 0.554 176.964 176.300 0.184 0.000 1.118 18 D CA -0.266 53.791 54.000 0.095 0.000 0.844 18 D CB 1.993 42.867 40.800 0.122 0.000 1.059 18 D HN 0.642 nan 8.370 nan 0.000 0.493 19 A N 3.392 126.366 122.820 0.257 0.000 2.206 19 A HA 0.041 4.362 4.320 0.001 0.000 0.211 19 A C 1.834 179.541 177.584 0.204 0.000 1.158 19 A CA 0.333 52.490 52.037 0.200 0.000 0.761 19 A CB 0.179 19.288 19.000 0.182 0.000 0.801 19 A HN 0.487 nan 8.150 nan 0.000 0.473 20 V N -0.392 119.698 119.914 0.294 0.000 2.426 20 V HA -0.082 4.039 4.120 0.001 0.000 0.242 20 V C 2.379 178.582 176.094 0.180 0.000 1.036 20 V CA 1.616 64.057 62.300 0.236 0.000 1.044 20 V CB -0.498 31.517 31.823 0.320 0.000 0.688 20 V HN 0.529 nan 8.190 nan 0.000 0.462 21 R N 0.229 120.846 120.500 0.196 0.000 2.254 21 R HA 0.268 4.609 4.340 0.001 0.000 0.195 21 R C 1.313 177.672 176.300 0.100 0.000 0.957 21 R CA 0.674 56.855 56.100 0.134 0.000 1.024 21 R CB 0.153 30.534 30.300 0.134 0.000 0.952 21 R HN 0.526 nan 8.270 nan 0.000 0.484 22 G N 2.257 111.120 108.800 0.104 0.000 2.353 22 G HA2 -0.263 3.698 3.960 0.001 0.000 0.294 22 G HA3 -0.263 3.698 3.960 0.001 0.000 0.294 22 G C -0.195 174.739 174.900 0.057 0.000 1.077 22 G CA 0.460 45.604 45.100 0.073 0.000 1.098 22 G HN 0.460 nan 8.290 nan 0.000 0.511 23 S N -1.122 114.612 115.700 0.058 0.000 2.615 23 S HA 0.876 5.347 4.470 0.001 0.000 0.269 23 S C -3.041 171.569 174.600 0.016 0.000 1.161 23 S CA -0.921 57.302 58.200 0.039 0.000 0.817 23 S CB 2.928 66.158 63.200 0.050 0.000 1.131 23 S HN 0.375 nan 8.310 nan 0.000 0.467 24 P HA 0.363 nan 4.420 nan 0.000 0.272 24 P C -0.883 176.381 177.300 -0.061 0.000 1.223 24 P CA -0.131 62.946 63.100 -0.039 0.000 0.784 24 P CB 0.433 32.116 31.700 -0.028 0.000 0.923 25 A N 4.252 126.968 122.820 -0.173 0.000 2.366 25 A HA 0.451 4.772 4.320 0.001 0.000 0.322 25 A C 0.439 177.893 177.584 -0.216 0.000 1.397 25 A CA -0.724 51.105 52.037 -0.347 0.000 0.984 25 A CB -0.723 17.767 19.000 -0.850 0.000 1.149 25 A HN 0.436 nan 8.150 nan 0.000 0.540 26 I N 1.878 122.437 120.570 -0.019 0.000 2.532 26 I HA 0.153 4.324 4.170 0.001 0.000 0.292 26 I C 1.302 177.441 176.117 0.035 0.000 1.014 26 I CA -0.350 60.951 61.300 0.002 0.000 1.340 26 I CB 0.766 38.784 38.000 0.029 0.000 1.422 26 I HN 0.904 nan 8.210 nan 0.000 0.528 27 N N 2.474 121.171 118.700 -0.004 0.000 2.747 27 N HA -0.156 4.585 4.740 0.001 0.000 0.249 27 N C -0.857 174.656 175.510 0.006 0.000 1.107 27 N CA -0.110 52.942 53.050 0.003 0.000 0.707 27 N CB -0.212 38.289 38.487 0.023 0.000 1.054 27 N HN 0.318 nan 8.380 nan 0.000 0.555 28 V N 1.394 121.277 119.914 -0.052 0.000 2.461 28 V HA 0.506 4.627 4.120 0.001 0.000 0.275 28 V C 0.995 177.048 176.094 -0.068 0.000 1.047 28 V CA -0.087 62.167 62.300 -0.077 0.000 0.955 28 V CB 1.251 32.940 31.823 -0.223 0.000 0.988 28 V HN 0.357 nan 8.190 nan 0.000 0.471 29 A N 5.523 128.328 122.820 -0.025 0.000 2.440 29 A HA 0.625 4.946 4.320 0.001 0.000 0.251 29 A C -0.360 177.206 177.584 -0.030 0.000 1.089 29 A CA -0.186 51.834 52.037 -0.028 0.000 0.779 29 A CB 0.439 19.473 19.000 0.058 0.000 1.022 29 A HN 0.721 nan 8.150 nan 0.000 0.492 30 V N 4.411 124.254 119.914 -0.120 0.000 2.638 30 V HA 0.392 4.513 4.120 0.001 0.000 0.306 30 V C -0.570 175.389 176.094 -0.225 0.000 1.052 30 V CA -0.581 61.659 62.300 -0.099 0.000 0.885 30 V CB 1.651 33.403 31.823 -0.119 0.000 0.999 30 V HN 0.965 nan 8.190 nan 0.000 0.424 31 H N 2.720 121.733 119.070 -0.095 0.000 2.529 31 H HA 0.673 5.229 4.556 0.001 0.000 0.348 31 H C -1.200 173.975 175.328 -0.256 0.000 1.079 31 H CA -0.483 55.439 56.048 -0.211 0.000 1.198 31 H CB 2.630 32.289 29.762 -0.172 0.000 1.521 31 H HN 0.417 nan 8.280 nan 0.000 0.514 32 V N 4.563 124.305 119.914 -0.287 0.000 2.555 32 V HA 0.382 4.503 4.120 0.001 0.000 0.302 32 V C -0.663 175.251 176.094 -0.299 0.000 1.038 32 V CA -0.631 61.602 62.300 -0.111 0.000 0.887 32 V CB 1.256 33.142 31.823 0.106 0.000 0.991 32 V HN 0.479 nan 8.190 nan 0.000 0.434 33 F N 2.404 122.445 119.950 0.152 0.000 2.603 33 F HA 0.759 5.286 4.527 0.001 0.000 0.317 33 F C 0.065 175.998 175.800 0.222 0.000 1.066 33 F CA -0.882 57.249 58.000 0.218 0.000 0.941 33 F CB 1.995 41.076 39.000 0.136 0.000 1.291 33 F HN 0.319 nan 8.300 nan 0.000 0.472 34 R N 1.612 122.347 120.500 0.392 0.000 2.621 34 R HA 0.371 4.711 4.340 0.001 0.000 0.292 34 R C -1.068 175.230 176.300 -0.003 0.000 0.969 34 R CA -0.903 55.141 56.100 -0.095 0.000 0.887 34 R CB 1.771 31.815 30.300 -0.426 0.000 1.180 34 R HN 0.750 nan 8.270 nan 0.000 0.450 35 K N 2.882 123.096 120.400 -0.310 0.000 2.379 35 K HA 0.238 4.559 4.320 0.001 0.000 0.284 35 K C -0.607 175.783 176.600 -0.351 0.000 1.044 35 K CA -0.017 55.905 56.287 -0.607 0.000 0.974 35 K CB 0.931 32.913 32.500 -0.864 0.000 0.962 35 K HN 0.649 nan 8.250 nan 0.000 0.474 36 A N 3.435 126.092 122.820 -0.270 0.000 2.257 36 A HA 0.459 4.780 4.320 0.001 0.000 0.289 36 A C 1.100 178.582 177.584 -0.171 0.000 1.095 36 A CA 0.244 52.183 52.037 -0.163 0.000 0.836 36 A CB 0.679 19.623 19.000 -0.094 0.000 1.111 36 A HN 0.937 nan 8.150 nan 0.000 0.497 37 A N 0.222 122.972 122.820 -0.116 0.000 2.024 37 A HA -0.149 4.172 4.320 0.001 0.000 0.220 37 A C 1.318 178.838 177.584 -0.105 0.000 1.164 37 A CA 2.071 54.046 52.037 -0.103 0.000 0.643 37 A CB -0.638 18.321 19.000 -0.069 0.000 0.806 37 A HN 0.871 nan 8.150 nan 0.000 0.451 38 D N -1.891 118.448 120.400 -0.102 0.000 2.324 38 D HA 0.072 4.713 4.640 0.001 0.000 0.235 38 D C -0.244 175.977 176.300 -0.131 0.000 1.095 38 D CA 0.611 54.554 54.000 -0.095 0.000 0.871 38 D CB -0.426 40.333 40.800 -0.069 0.000 0.906 38 D HN 0.286 nan 8.370 nan 0.000 0.522 39 D N -0.507 119.781 120.400 -0.188 0.000 3.041 39 D HA -0.143 4.497 4.640 0.001 0.000 0.220 39 D C -0.486 175.609 176.300 -0.341 0.000 1.157 39 D CA 1.467 55.306 54.000 -0.268 0.000 0.876 39 D CB -1.548 39.131 40.800 -0.202 0.000 1.107 39 D HN 0.579 nan 8.370 nan 0.000 0.422 40 T N -3.810 110.567 114.554 -0.295 0.000 2.940 40 T HA 0.606 4.956 4.350 0.001 0.000 0.288 40 T C 0.031 174.545 174.700 -0.310 0.000 1.033 40 T CA -0.849 61.093 62.100 -0.264 0.000 1.033 40 T CB 1.105 69.915 68.868 -0.096 0.000 1.079 40 T HN 0.172 nan 8.240 nan 0.000 0.496 41 W N 1.489 122.754 121.300 -0.059 0.000 2.437 41 W HA 0.394 5.055 4.660 0.001 0.000 0.312 41 W C 0.518 177.095 176.519 0.097 0.000 1.242 41 W CA -0.583 56.742 57.345 -0.034 0.000 1.340 41 W CB 0.390 29.727 29.460 -0.206 0.000 1.327 41 W HN 0.618 nan 8.180 nan 0.000 0.476 42 E N 4.772 125.204 120.200 0.387 0.000 2.191 42 E HA 0.242 4.593 4.350 0.001 0.000 0.278 42 E C -2.193 174.678 176.600 0.452 0.000 0.972 42 E CA -2.141 54.462 56.400 0.338 0.000 0.804 42 E CB 1.079 30.892 29.700 0.188 0.000 1.110 42 E HN -0.040 nan 8.360 nan 0.000 0.394 43 P HA -0.093 nan 4.420 nan 0.000 0.262 43 P C -0.815 176.580 177.300 0.158 0.000 1.182 43 P CA 0.560 63.746 63.100 0.145 0.000 0.761 43 P CB 0.293 32.053 31.700 0.100 0.000 0.795 44 F N 3.455 123.354 119.950 -0.084 0.000 2.577 44 F HA 0.582 5.110 4.527 0.002 0.000 0.276 44 F C 0.222 175.997 175.800 -0.042 0.000 1.032 44 F CA 0.575 58.583 58.000 0.014 0.000 1.297 44 F CB 0.491 39.580 39.000 0.149 0.000 1.061 44 F HN 0.384 nan 8.300 nan 0.000 0.680 45 A N -0.376 122.425 122.820 -0.033 0.000 2.567 45 A HA 0.631 4.952 4.320 0.001 0.000 0.291 45 A C -1.121 176.358 177.584 -0.175 0.000 1.048 45 A CA 0.049 52.002 52.037 -0.139 0.000 0.661 45 A CB 0.470 19.410 19.000 -0.100 0.000 1.288 45 A HN 0.548 nan 8.150 nan 0.000 0.424 46 S N -0.824 114.748 115.700 -0.213 0.000 2.615 46 S HA 0.989 5.460 4.470 0.001 0.000 0.269 46 S C -0.178 174.270 174.600 -0.254 0.000 1.161 46 S CA 0.129 58.134 58.200 -0.324 0.000 0.817 46 S CB 1.083 63.949 63.200 -0.555 0.000 1.131 46 S HN 2.765 nan 8.310 nan 0.000 0.467 47 G N 0.208 108.842 108.800 -0.277 0.000 2.340 47 G HA2 0.547 4.508 3.960 0.001 0.000 0.299 47 G HA3 0.547 4.508 3.960 0.001 0.000 0.299 47 G C -2.377 172.424 174.900 -0.166 0.000 1.291 47 G CA -0.896 44.094 45.100 -0.183 0.000 0.841 47 G HN 0.737 nan 8.290 nan 0.000 0.500 48 K N 0.165 120.496 120.400 -0.115 0.000 2.426 48 K HA 0.627 4.948 4.320 0.001 0.000 0.251 48 K C -0.051 176.498 176.600 -0.085 0.000 0.941 48 K CA -0.676 55.556 56.287 -0.093 0.000 0.808 48 K CB 2.179 34.641 32.500 -0.064 0.000 1.265 48 K HN 0.818 nan 8.250 nan 0.000 0.432 49 T N -0.897 113.602 114.554 -0.093 0.000 2.926 49 T HA 0.115 4.465 4.350 0.001 0.000 0.307 49 T C 0.765 175.430 174.700 -0.059 0.000 1.059 49 T CA -0.669 61.374 62.100 -0.095 0.000 1.122 49 T CB 0.887 69.679 68.868 -0.128 0.000 0.972 49 T HN 0.576 nan 8.240 nan 0.000 0.545 50 S N 1.737 117.411 115.700 -0.043 0.000 2.632 50 S HA 0.244 4.714 4.470 0.001 0.000 0.267 50 S C 1.129 175.720 174.600 -0.015 0.000 1.193 50 S CA -0.834 57.357 58.200 -0.015 0.000 1.003 50 S CB 0.370 63.579 63.200 0.015 0.000 1.073 50 S HN 0.720 nan 8.310 nan 0.000 0.553 51 E N 0.893 121.091 120.200 -0.003 0.000 2.265 51 E HA -0.072 4.278 4.350 0.001 0.000 0.196 51 E C 1.970 178.569 176.600 -0.002 0.000 0.996 51 E CA 1.347 57.747 56.400 -0.001 0.000 0.832 51 E CB -0.620 29.082 29.700 0.003 0.000 0.756 51 E HN 0.757 nan 8.360 nan 0.000 0.491 52 S N -1.092 114.609 115.700 0.000 0.000 2.575 52 S HA 0.263 4.734 4.470 0.001 0.000 0.215 52 S C 1.525 176.111 174.600 -0.023 0.000 0.966 52 S CA 0.453 58.653 58.200 0.000 0.000 0.911 52 S CB 0.288 63.503 63.200 0.024 0.000 0.780 52 S HN 0.261 nan 8.310 nan 0.000 0.514 53 G N 0.625 109.397 108.800 -0.045 0.000 2.148 53 G HA2 -0.244 3.717 3.960 0.001 0.000 0.254 53 G HA3 -0.244 3.717 3.960 0.001 0.000 0.254 53 G C -0.285 174.549 174.900 -0.110 0.000 0.981 53 G CA 0.294 45.342 45.100 -0.088 0.000 0.670 53 G HN 0.626 nan 8.290 nan 0.000 0.528 54 E N -0.961 119.181 120.200 -0.097 0.000 2.212 54 E HA 0.710 5.061 4.350 0.001 0.000 0.270 54 E C -0.771 175.696 176.600 -0.221 0.000 0.956 54 E CA -1.051 55.236 56.400 -0.188 0.000 0.825 54 E CB 2.171 31.765 29.700 -0.177 0.000 1.167 54 E HN 0.215 nan 8.360 nan 0.000 0.400 55 L N 2.617 123.629 121.223 -0.352 0.000 2.415 55 L HA 0.368 4.709 4.340 0.001 0.000 0.268 55 L C -1.604 175.053 176.870 -0.354 0.000 0.984 55 L CA -0.185 54.502 54.840 -0.255 0.000 0.853 55 L CB 0.662 42.613 42.059 -0.179 0.000 1.215 55 L HN 0.574 nan 8.230 nan 0.000 0.419 56 H N 2.536 121.567 119.070 -0.064 0.000 2.693 56 H HA 0.753 5.310 4.556 0.001 0.000 0.348 56 H C 0.895 176.183 175.328 -0.068 0.000 1.222 56 H CA -0.215 55.797 56.048 -0.062 0.000 1.270 56 H CB 1.614 31.347 29.762 -0.049 0.000 1.798 56 H HN 0.734 nan 8.280 nan 0.000 0.592 57 G N 0.081 108.929 108.800 0.080 0.000 2.168 57 G HA2 -0.297 3.664 3.960 0.001 0.000 0.257 57 G HA3 -0.297 3.664 3.960 0.001 0.000 0.257 57 G C 0.841 175.715 174.900 -0.043 0.000 0.997 57 G CA 0.677 45.781 45.100 0.006 0.000 0.708 57 G HN 0.512 nan 8.290 nan 0.000 0.520 58 L N -1.137 120.046 121.223 -0.065 0.000 2.093 58 L HA 0.175 4.516 4.340 0.001 0.000 0.208 58 L C 1.741 178.548 176.870 -0.105 0.000 1.085 58 L CA 1.934 56.718 54.840 -0.093 0.000 0.755 58 L CB -0.047 41.953 42.059 -0.098 0.000 0.904 58 L HN 0.483 nan 8.230 nan 0.000 0.435 59 T N -2.383 112.115 114.554 -0.093 0.000 2.671 59 T HA 0.418 4.769 4.350 0.001 0.000 0.300 59 T C -0.917 173.770 174.700 -0.022 0.000 1.238 59 T CA -0.142 61.917 62.100 -0.069 0.000 1.020 59 T CB 1.628 70.514 68.868 0.029 0.000 1.503 59 T HN 0.154 nan 8.240 nan 0.000 0.497 60 T N -1.337 113.245 114.554 0.047 0.000 2.907 60 T HA 0.531 4.881 4.350 0.001 0.000 0.290 60 T C 0.901 175.702 174.700 0.169 0.000 1.066 60 T CA -0.537 61.610 62.100 0.077 0.000 1.012 60 T CB 1.705 70.606 68.868 0.055 0.000 1.184 60 T HN 0.696 nan 8.240 nan 0.000 0.522 61 E N 0.246 120.537 120.200 0.153 0.000 2.153 61 E HA -0.122 4.229 4.350 0.001 0.000 0.194 61 E C 2.315 179.027 176.600 0.186 0.000 0.988 61 E CA 1.662 58.178 56.400 0.194 0.000 0.811 61 E CB -0.348 29.432 29.700 0.133 0.000 0.746 61 E HN 0.848 nan 8.360 nan 0.000 0.466 62 E N 1.109 121.393 120.200 0.141 0.000 2.072 62 E HA -0.221 4.129 4.350 0.001 0.000 0.191 62 E C 1.699 178.396 176.600 0.162 0.000 0.985 62 E CA 1.352 57.825 56.400 0.122 0.000 0.801 62 E CB -0.650 29.098 29.700 0.081 0.000 0.750 62 E HN 0.499 nan 8.360 nan 0.000 0.452 63 E N -1.598 118.718 120.200 0.194 0.000 2.158 63 E HA -0.026 4.325 4.350 0.001 0.000 0.191 63 E C 0.181 177.088 176.600 0.511 0.000 0.982 63 E CA 0.025 56.578 56.400 0.255 0.000 0.823 63 E CB -0.081 29.695 29.700 0.127 0.000 0.766 63 E HN 0.411 nan 8.360 nan 0.000 0.468 64 F N 3.431 123.567 119.950 0.310 0.000 2.678 64 F HA 0.105 4.633 4.527 0.002 0.000 0.358 64 F C 0.132 176.038 175.800 0.176 0.000 1.256 64 F CA -1.036 57.128 58.000 0.272 0.000 1.278 64 F CB -0.615 38.462 39.000 0.128 0.000 1.681 64 F HN -0.206 nan 8.300 nan 0.000 0.661 65 V N 1.096 121.124 119.914 0.190 0.000 3.385 65 V HA 0.296 4.416 4.120 0.001 0.000 0.301 65 V C 0.577 176.629 176.094 -0.069 0.000 1.082 65 V CA -1.120 61.208 62.300 0.047 0.000 1.085 65 V CB 0.645 32.527 31.823 0.098 0.000 1.152 65 V HN 0.522 nan 8.190 nan 0.000 0.465 66 E N 0.321 120.485 120.200 -0.061 0.000 2.437 66 E HA 0.466 4.817 4.350 0.001 0.000 0.263 66 E C 0.135 176.695 176.600 -0.068 0.000 1.030 66 E CA 0.790 57.148 56.400 -0.071 0.000 0.934 66 E CB 0.272 29.946 29.700 -0.043 0.000 0.943 66 E HN 1.343 nan 8.360 nan 0.000 0.444 67 G N 2.527 111.276 108.800 -0.085 0.000 2.337 67 G HA2 0.167 4.128 3.960 0.001 0.000 0.298 67 G HA3 0.167 4.128 3.960 0.001 0.000 0.298 67 G C -1.336 173.399 174.900 -0.274 0.000 1.335 67 G CA -0.927 44.029 45.100 -0.239 0.000 0.875 67 G HN 0.518 nan 8.290 nan 0.000 0.579 68 I N 0.838 121.183 120.570 -0.376 0.000 2.331 68 I HA 0.462 4.633 4.170 0.001 0.000 0.292 68 I C -0.730 175.179 176.117 -0.347 0.000 0.998 68 I CA -0.574 60.577 61.300 -0.249 0.000 1.267 68 I CB 1.116 39.028 38.000 -0.147 0.000 1.386 68 I HN 0.404 nan 8.210 nan 0.000 0.476 69 Y N 4.957 125.057 120.300 -0.334 0.000 2.509 69 Y HA 0.511 5.062 4.550 0.001 0.000 0.341 69 Y C -0.062 175.671 175.900 -0.278 0.000 1.038 69 Y CA -0.871 57.035 58.100 -0.323 0.000 1.089 69 Y CB 1.916 39.944 38.460 -0.720 0.000 1.241 69 Y HN 0.377 nan 8.280 nan 0.000 0.468 70 K N 1.591 121.962 120.400 -0.048 0.000 2.507 70 K HA 0.694 5.015 4.320 0.001 0.000 0.252 70 K C -2.152 174.473 176.600 0.043 0.000 0.943 70 K CA -0.567 55.594 56.287 -0.211 0.000 0.808 70 K CB 1.390 33.316 32.500 -0.956 0.000 1.142 70 K HN 0.518 nan 8.250 nan 0.000 0.426 71 V N 4.250 124.224 119.914 0.099 0.000 2.347 71 V HA 0.286 4.406 4.120 0.001 0.000 0.280 71 V C -0.580 175.526 176.094 0.022 0.000 1.021 71 V CA -0.627 61.733 62.300 0.100 0.000 0.847 71 V CB 1.330 33.230 31.823 0.129 0.000 0.990 71 V HN 0.798 nan 8.190 nan 0.000 0.444 72 E N 5.128 125.344 120.200 0.026 0.000 2.133 72 E HA 0.522 4.873 4.350 0.001 0.000 0.274 72 E C -1.018 175.562 176.600 -0.033 0.000 0.930 72 E CA -0.471 55.874 56.400 -0.092 0.000 0.770 72 E CB 2.212 31.798 29.700 -0.191 0.000 1.104 72 E HN 0.568 nan 8.360 nan 0.000 0.403 73 I N 2.421 122.953 120.570 -0.063 0.000 2.321 73 I HA 0.076 4.246 4.170 0.001 0.000 0.291 73 I C 0.124 176.239 176.117 -0.003 0.000 0.998 73 I CA -0.630 60.638 61.300 -0.053 0.000 1.227 73 I CB 1.051 38.981 38.000 -0.118 0.000 1.368 73 I HN 0.380 nan 8.210 nan 0.000 0.466 74 D N 4.997 125.417 120.400 0.034 0.000 2.545 74 D HA -0.003 4.638 4.640 0.001 0.000 0.227 74 D C 1.467 177.801 176.300 0.057 0.000 1.150 74 D CA -0.051 53.998 54.000 0.081 0.000 1.046 74 D CB 0.554 41.415 40.800 0.101 0.000 1.098 74 D HN 0.674 nan 8.370 nan 0.000 0.502 75 T N -0.039 114.550 114.554 0.059 0.000 2.904 75 T HA -0.133 4.217 4.350 0.001 0.000 0.267 75 T C 1.789 176.620 174.700 0.219 0.000 1.059 75 T CA 0.703 62.847 62.100 0.074 0.000 1.137 75 T CB 0.033 68.962 68.868 0.102 0.000 0.879 75 T HN 0.259 nan 8.240 nan 0.000 0.467 76 K N 1.150 121.675 120.400 0.207 0.000 2.002 76 K HA -0.089 4.231 4.320 0.001 0.000 0.209 76 K C 2.607 179.313 176.600 0.176 0.000 1.048 76 K CA 1.612 58.026 56.287 0.212 0.000 0.930 76 K CB -0.370 32.199 32.500 0.116 0.000 0.714 76 K HN 0.332 nan 8.250 nan 0.000 0.438 77 S N 0.047 115.820 115.700 0.121 0.000 2.383 77 S HA -0.185 4.285 4.470 0.001 0.000 0.229 77 S C 1.591 176.230 174.600 0.066 0.000 1.030 77 S CA 1.328 59.579 58.200 0.086 0.000 1.002 77 S CB -0.476 62.767 63.200 0.072 0.000 0.829 77 S HN 0.409 nan 8.310 nan 0.000 0.467 78 Y N 0.855 121.109 120.300 -0.077 0.000 2.114 78 Y HA -0.202 4.348 4.550 0.001 0.000 0.284 78 Y C 1.899 177.693 175.900 -0.177 0.000 1.143 78 Y CA 1.369 59.342 58.100 -0.211 0.000 1.135 78 Y CB -0.617 37.594 38.460 -0.416 0.000 0.980 78 Y HN 0.284 nan 8.280 nan 0.000 0.499 79 W N 0.769 122.073 121.300 0.008 0.000 2.381 79 W HA -0.144 4.517 4.660 0.001 0.000 0.301 79 W C 2.356 178.830 176.519 -0.076 0.000 1.205 79 W CA 0.804 58.114 57.345 -0.059 0.000 1.285 79 W CB -0.164 29.342 29.460 0.076 0.000 1.133 79 W HN -0.172 nan 8.180 nan 0.000 0.521 80 K N 0.363 120.874 120.400 0.186 0.000 2.103 80 K HA -0.141 4.180 4.320 0.001 0.000 0.207 80 K C 2.065 178.685 176.600 0.032 0.000 1.048 80 K CA 1.528 57.874 56.287 0.099 0.000 0.930 80 K CB -1.038 31.508 32.500 0.077 0.000 0.716 80 K HN 0.186 nan 8.250 nan 0.000 0.444 81 A N 0.850 123.654 122.820 -0.026 0.000 2.067 81 A HA -0.059 4.262 4.320 0.001 0.000 0.219 81 A C 1.931 179.465 177.584 -0.083 0.000 1.158 81 A CA 0.952 52.950 52.037 -0.065 0.000 0.661 81 A CB -0.336 18.602 19.000 -0.105 0.000 0.801 81 A HN 0.201 nan 8.150 nan 0.000 0.452 82 L N -1.394 119.774 121.223 -0.091 0.000 2.628 82 L HA 0.254 4.595 4.340 0.001 0.000 0.229 82 L C 1.485 178.376 176.870 0.036 0.000 1.137 82 L CA 0.452 55.262 54.840 -0.050 0.000 0.909 82 L CB -0.002 42.015 42.059 -0.071 0.000 1.137 82 L HN 0.535 nan 8.230 nan 0.000 0.470 83 G N 1.046 109.871 108.800 0.043 0.000 2.136 83 G HA2 -0.267 3.694 3.960 0.001 0.000 0.242 83 G HA3 -0.267 3.694 3.960 0.001 0.000 0.242 83 G C 0.038 174.982 174.900 0.074 0.000 0.989 83 G CA -0.119 45.011 45.100 0.050 0.000 0.682 83 G HN 0.303 nan 8.290 nan 0.000 0.522 84 I N 1.042 121.683 120.570 0.117 0.000 2.433 84 I HA 0.433 4.603 4.170 0.001 0.000 0.292 84 I C 0.082 176.269 176.117 0.116 0.000 1.001 84 I CA -0.780 60.588 61.300 0.113 0.000 1.119 84 I CB 2.185 40.262 38.000 0.128 0.000 1.289 84 I HN 0.011 nan 8.210 nan 0.000 0.438 85 S N 7.501 123.246 115.700 0.075 0.000 2.464 85 S HA 0.328 4.799 4.470 0.001 0.000 0.313 85 S C -2.072 172.533 174.600 0.008 0.000 1.078 85 S CA -1.061 57.173 58.200 0.057 0.000 1.096 85 S CB 0.158 63.388 63.200 0.051 0.000 1.032 85 S HN 0.437 nan 8.310 nan 0.000 0.498 86 P HA 0.234 nan 4.420 nan 0.000 0.276 86 P C 0.555 177.663 177.300 -0.321 0.000 1.261 86 P CA -0.679 62.297 63.100 -0.206 0.000 0.800 86 P CB 0.708 32.388 31.700 -0.034 0.000 1.066 87 F N 0.742 120.231 119.950 -0.768 0.000 2.118 87 F HA -0.016 4.512 4.527 0.001 0.000 0.293 87 F C 1.030 176.567 175.800 -0.438 0.000 1.102 87 F CA 1.014 58.550 58.000 -0.773 0.000 1.247 87 F CB -0.724 37.619 39.000 -1.095 0.000 1.017 87 F HN 0.305 nan 8.300 nan 0.000 0.475 88 H N 0.602 119.644 119.070 -0.047 0.000 2.562 88 H HA 0.129 4.686 4.556 0.001 0.000 0.352 88 H C 1.240 176.485 175.328 -0.139 0.000 1.125 88 H CA -0.045 55.965 56.048 -0.065 0.000 1.379 88 H CB 0.611 30.491 29.762 0.198 0.000 1.464 88 H HN 0.092 nan 8.280 nan 0.000 0.563 89 E N 1.441 121.547 120.200 -0.156 0.000 2.107 89 E HA -0.061 4.290 4.350 0.001 0.000 0.191 89 E C 0.015 176.542 176.600 -0.121 0.000 0.982 89 E CA 1.146 57.419 56.400 -0.213 0.000 0.809 89 E CB 0.085 29.556 29.700 -0.382 0.000 0.756 89 E HN 0.816 nan 8.360 nan 0.000 0.459 90 H N -3.110 115.989 119.070 0.049 0.000 2.863 90 H HA 0.628 5.185 4.556 0.001 0.000 0.274 90 H C -1.477 173.749 175.328 -0.169 0.000 1.457 90 H CA -0.743 55.285 56.048 -0.034 0.000 1.151 90 H CB 0.638 30.379 29.762 -0.036 0.000 1.844 90 H HN -0.046 nan 8.280 nan 0.000 0.562 91 A N 0.692 123.474 122.820 -0.063 0.000 2.311 91 A HA 0.562 4.882 4.320 0.001 0.000 0.306 91 A C -0.744 176.781 177.584 -0.098 0.000 1.189 91 A CA -0.636 51.127 52.037 -0.457 0.000 0.791 91 A CB 0.308 18.759 19.000 -0.915 0.000 1.172 91 A HN 0.707 nan 8.150 nan 0.000 0.481 92 E N 1.863 122.099 120.200 0.060 0.000 2.158 92 E HA 0.588 4.939 4.350 0.001 0.000 0.271 92 E C -1.295 175.349 176.600 0.073 0.000 0.911 92 E CA -0.844 55.564 56.400 0.015 0.000 0.767 92 E CB 1.920 31.579 29.700 -0.067 0.000 1.120 92 E HN 0.175 nan 8.360 nan 0.000 0.405 93 V N 3.585 123.544 119.914 0.075 0.000 2.347 93 V HA 0.261 4.382 4.120 0.001 0.000 0.280 93 V C -0.340 175.901 176.094 0.245 0.000 1.021 93 V CA -0.811 61.583 62.300 0.157 0.000 0.847 93 V CB 1.382 33.284 31.823 0.132 0.000 0.990 93 V HN 0.592 nan 8.190 nan 0.000 0.444 94 V N 6.869 126.935 119.914 0.254 0.000 2.448 94 V HA 0.728 4.849 4.120 0.001 0.000 0.295 94 V C -0.503 175.825 176.094 0.390 0.000 1.025 94 V CA -0.474 61.974 62.300 0.246 0.000 0.859 94 V CB 1.164 33.086 31.823 0.164 0.000 0.988 94 V HN 0.831 nan 8.190 nan 0.000 0.431 95 F N 1.144 121.173 119.950 0.131 0.000 2.693 95 F HA 0.712 5.240 4.527 0.001 0.000 0.309 95 F C -0.476 175.394 175.800 0.117 0.000 1.129 95 F CA -0.944 57.121 58.000 0.108 0.000 0.948 95 F CB 1.226 40.270 39.000 0.074 0.000 1.315 95 F HN 0.223 nan 8.300 nan 0.000 0.447 96 T N 2.166 116.819 114.554 0.165 0.000 2.817 96 T HA 0.730 5.081 4.350 0.001 0.000 0.293 96 T C -0.197 174.578 174.700 0.125 0.000 0.964 96 T CA 0.066 62.199 62.100 0.055 0.000 1.085 96 T CB 0.983 69.894 68.868 0.072 0.000 0.921 96 T HN 0.937 nan 8.240 nan 0.000 0.502 97 A N 3.343 126.150 122.820 -0.022 0.000 2.374 97 A HA 0.678 4.999 4.320 0.001 0.000 0.317 97 A C 0.519 178.052 177.584 -0.086 0.000 1.094 97 A CA -0.909 51.066 52.037 -0.105 0.000 0.765 97 A CB 0.553 19.175 19.000 -0.630 0.000 1.268 97 A HN 0.846 nan 8.150 nan 0.000 0.438 98 N N 0.828 119.573 118.700 0.075 0.000 2.693 98 N HA -0.190 4.551 4.740 0.001 0.000 0.249 98 N C 0.267 175.792 175.510 0.024 0.000 1.119 98 N CA 1.282 54.356 53.050 0.040 0.000 0.717 98 N CB -0.770 37.651 38.487 -0.108 0.000 1.071 98 N HN 0.924 nan 8.380 nan 0.000 0.555 99 D N -1.064 119.366 120.400 0.050 0.000 2.347 99 D HA -0.005 4.636 4.640 0.001 0.000 0.215 99 D C 0.371 176.691 176.300 0.033 0.000 0.976 99 D CA 0.508 54.526 54.000 0.031 0.000 0.884 99 D CB -0.059 40.761 40.800 0.034 0.000 0.915 99 D HN 0.157 nan 8.370 nan 0.000 0.526 100 S N -0.348 115.379 115.700 0.044 0.000 2.741 100 S HA 0.565 5.036 4.470 0.001 0.000 0.247 100 S C 0.491 175.110 174.600 0.031 0.000 1.050 100 S CA -0.174 58.047 58.200 0.034 0.000 1.025 100 S CB 0.993 64.214 63.200 0.036 0.000 0.897 100 S HN 0.747 nan 8.310 nan 0.000 0.508 101 G N 2.988 111.808 108.800 0.032 0.000 2.612 101 G HA2 -0.058 3.903 3.960 0.001 0.000 0.686 101 G HA3 -0.058 3.903 3.960 0.001 0.000 0.686 101 G C -3.424 171.504 174.900 0.047 0.000 1.274 101 G CA -1.284 43.835 45.100 0.032 0.000 0.849 101 G HN 0.068 nan 8.290 nan 0.000 0.595 102 P HA 0.346 nan 4.420 nan 0.000 0.268 102 P C -0.415 176.930 177.300 0.075 0.000 1.204 102 P CA 0.250 63.402 63.100 0.087 0.000 0.768 102 P CB 0.787 32.541 31.700 0.089 0.000 0.842 103 R N 2.460 123.028 120.500 0.114 0.000 2.836 103 R HA 0.487 4.828 4.340 0.001 0.000 0.269 103 R C 0.130 176.402 176.300 -0.047 0.000 1.010 103 R CA -1.052 55.005 56.100 -0.072 0.000 0.930 103 R CB 1.827 31.926 30.300 -0.335 0.000 1.218 103 R HN 0.505 nan 8.270 nan 0.000 0.473 104 R N 1.132 121.518 120.500 -0.191 0.000 2.338 104 R HA 0.404 4.745 4.340 0.001 0.000 0.317 104 R C -0.941 175.215 176.300 -0.241 0.000 0.968 104 R CA -0.439 55.621 56.100 -0.066 0.000 0.849 104 R CB 1.072 31.352 30.300 -0.033 0.000 1.128 104 R HN 0.426 nan 8.270 nan 0.000 0.448 105 Y N 0.580 120.911 120.300 0.051 0.000 2.341 105 Y HA 0.289 4.840 4.550 0.001 0.000 0.338 105 Y C 0.312 176.171 175.900 -0.069 0.000 0.965 105 Y CA -0.647 57.445 58.100 -0.014 0.000 1.108 105 Y CB 2.375 40.841 38.460 0.009 0.000 1.180 105 Y HN 0.372 nan 8.280 nan 0.000 0.458 106 T N 5.412 119.986 114.554 0.033 0.000 2.791 106 T HA 0.447 4.798 4.350 0.001 0.000 0.288 106 T C -0.505 174.166 174.700 -0.048 0.000 0.999 106 T CA -0.494 61.593 62.100 -0.020 0.000 0.952 106 T CB 0.193 69.041 68.868 -0.032 0.000 0.938 106 T HN 0.262 nan 8.240 nan 0.000 0.444 107 I N 3.728 124.253 120.570 -0.074 0.000 2.306 107 I HA 0.483 4.654 4.170 0.001 0.000 0.288 107 I C 0.605 176.675 176.117 -0.078 0.000 1.036 107 I CA -0.980 60.261 61.300 -0.097 0.000 1.221 107 I CB 0.190 38.123 38.000 -0.112 0.000 1.385 107 I HN 0.611 nan 8.210 nan 0.000 0.472 108 A N 5.689 128.473 122.820 -0.060 0.000 2.306 108 A HA 0.889 5.210 4.320 0.001 0.000 0.314 108 A C -0.130 177.435 177.584 -0.031 0.000 1.164 108 A CA -0.485 51.522 52.037 -0.050 0.000 0.822 108 A CB 1.102 20.081 19.000 -0.035 0.000 1.130 108 A HN 0.792 nan 8.150 nan 0.000 0.496 109 A N 1.817 124.612 122.820 -0.040 0.000 2.353 109 A HA 0.598 4.919 4.320 0.001 0.000 0.299 109 A C -1.178 176.402 177.584 -0.006 0.000 1.089 109 A CA -0.399 51.629 52.037 -0.016 0.000 0.736 109 A CB 0.867 19.823 19.000 -0.073 0.000 1.195 109 A HN 1.346 nan 8.150 nan 0.000 0.447 110 L N 4.047 125.306 121.223 0.059 0.000 2.262 110 L HA 0.621 4.962 4.340 0.001 0.000 0.288 110 L C -1.022 175.946 176.870 0.164 0.000 1.035 110 L CA -0.159 54.730 54.840 0.082 0.000 0.820 110 L CB 0.450 42.557 42.059 0.080 0.000 1.204 110 L HN 0.605 nan 8.230 nan 0.000 0.424 111 L N 4.206 125.540 121.223 0.185 0.000 2.317 111 L HA 0.693 5.034 4.340 0.001 0.000 0.281 111 L C 0.032 177.258 176.870 0.594 0.000 1.024 111 L CA -0.403 54.666 54.840 0.382 0.000 0.810 111 L CB 1.674 43.926 42.059 0.322 0.000 1.240 111 L HN 0.578 nan 8.230 nan 0.000 0.427 112 S N 1.577 117.609 115.700 0.554 0.000 2.569 112 S HA 0.407 4.877 4.470 0.001 0.000 0.280 112 S C -2.076 172.474 174.600 -0.083 0.000 1.111 112 S CA -0.902 57.448 58.200 0.250 0.000 0.887 112 S CB 2.481 65.776 63.200 0.158 0.000 1.095 112 S HN 0.351 nan 8.310 nan 0.000 0.476 113 P HA -0.094 nan 4.420 nan 0.000 0.216 113 P C 0.060 177.267 177.300 -0.156 0.000 1.153 113 P CA 1.481 64.135 63.100 -0.743 0.000 0.858 113 P CB 0.059 31.459 31.700 -0.500 0.000 0.789 114 Y N -1.954 118.298 120.300 -0.080 0.000 2.696 114 Y HA 0.500 5.051 4.550 0.001 0.000 0.260 114 Y C 0.553 176.522 175.900 0.114 0.000 1.165 114 Y CA -0.130 57.975 58.100 0.009 0.000 1.189 114 Y CB 0.515 38.904 38.460 -0.119 0.000 1.180 114 Y HN -0.180 nan 8.280 nan 0.000 0.538 115 S N 0.152 116.050 115.700 0.331 0.000 2.558 115 S HA 0.616 5.086 4.470 0.001 0.000 0.277 115 S C -1.942 172.816 174.600 0.263 0.000 1.143 115 S CA -0.547 57.805 58.200 0.252 0.000 0.865 115 S CB 0.664 63.932 63.200 0.114 0.000 1.102 115 S HN 0.200 nan 8.310 nan 0.000 0.454 116 Y N 0.070 120.395 120.300 0.043 0.000 2.581 116 Y HA 0.841 5.392 4.550 0.001 0.000 0.337 116 Y C -0.729 175.171 175.900 -0.001 0.000 1.108 116 Y CA -0.861 57.247 58.100 0.015 0.000 1.033 116 Y CB 1.140 39.572 38.460 -0.045 0.000 1.318 116 Y HN 0.548 nan 8.280 nan 0.000 0.459 117 S N 1.258 117.085 115.700 0.211 0.000 2.526 117 S HA 0.762 5.233 4.470 0.001 0.000 0.293 117 S C -1.318 173.390 174.600 0.179 0.000 1.092 117 S CA -0.268 58.001 58.200 0.114 0.000 0.980 117 S CB 1.746 64.984 63.200 0.064 0.000 1.048 117 S HN 1.036 nan 8.310 nan 0.000 0.483 118 T N 2.556 117.192 114.554 0.136 0.000 2.916 118 T HA 0.704 5.055 4.350 0.001 0.000 0.298 118 T C -1.277 173.449 174.700 0.043 0.000 1.031 118 T CA -0.218 61.941 62.100 0.098 0.000 0.993 118 T CB 1.438 70.381 68.868 0.127 0.000 1.045 118 T HN 0.638 nan 8.240 nan 0.000 0.454 119 T N 2.862 117.422 114.554 0.011 0.000 2.900 119 T HA 0.785 5.135 4.350 0.001 0.000 0.295 119 T C -0.986 173.692 174.700 -0.036 0.000 1.044 119 T CA -0.676 61.420 62.100 -0.007 0.000 0.995 119 T CB 1.649 70.515 68.868 -0.004 0.000 1.072 119 T HN 0.862 nan 8.240 nan 0.000 0.473 120 A N 1.924 124.718 122.820 -0.044 0.000 2.318 120 A HA 0.745 5.066 4.320 0.001 0.000 0.317 120 A C -0.698 176.860 177.584 -0.043 0.000 1.159 120 A CA -0.613 51.385 52.037 -0.065 0.000 0.799 120 A CB 0.828 19.769 19.000 -0.098 0.000 1.194 120 A HN 0.660 nan 8.150 nan 0.000 0.479 121 V N 3.764 123.651 119.914 -0.046 0.000 2.328 121 V HA 0.398 4.519 4.120 0.001 0.000 0.278 121 V C -0.369 175.674 176.094 -0.085 0.000 1.021 121 V CA -0.388 61.882 62.300 -0.051 0.000 0.838 121 V CB 1.218 33.016 31.823 -0.041 0.000 0.999 121 V HN 0.629 nan 8.190 nan 0.000 0.447 122 V N 4.777 124.621 119.914 -0.116 0.000 2.448 122 V HA 0.732 4.853 4.120 0.001 0.000 0.295 122 V C 0.286 176.273 176.094 -0.178 0.000 1.025 122 V CA -0.320 61.840 62.300 -0.233 0.000 0.859 122 V CB 1.883 33.534 31.823 -0.286 0.000 0.988 122 V HN 0.988 nan 8.190 nan 0.000 0.431 123 T N 0.806 115.246 114.554 -0.189 0.000 2.887 123 T HA 0.496 4.847 4.350 0.001 0.000 0.292 123 T C -0.415 174.216 174.700 -0.115 0.000 1.087 123 T CA -0.936 61.093 62.100 -0.117 0.000 1.009 123 T CB 1.807 70.630 68.868 -0.074 0.000 1.203 123 T HN 0.411 nan 8.240 nan 0.000 0.518 124 N N 1.723 120.381 118.700 -0.069 0.000 2.503 124 N HA 0.349 5.090 4.740 0.001 0.000 0.267 124 N C -2.163 173.329 175.510 -0.030 0.000 1.214 124 N CA -0.900 52.122 53.050 -0.048 0.000 0.959 124 N CB 0.627 39.097 38.487 -0.028 0.000 1.142 124 N HN 0.477 nan 8.380 nan 0.000 0.455 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.105 63.100 0.009 0.000 0.800 125 P CB 0.000 31.715 31.700 0.026 0.000 0.726