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 3nex_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA MHVFRKAADD 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 0.000 175.022 174.990 0.053 0.000 1.270 10 C CA 0.000 59.045 59.018 0.044 0.000 1.963 10 C CB 0.000 27.779 27.740 0.065 0.000 2.134 11 P HA 0.151 nan 4.420 nan 0.000 0.235 11 P C -0.101 177.254 177.300 0.092 0.000 1.177 11 P CA 0.427 63.609 63.100 0.137 0.000 0.785 11 P CB 0.481 32.343 31.700 0.272 0.000 0.885 12 L N 0.028 121.197 121.223 -0.090 0.000 2.476 12 L HA 0.597 4.937 4.340 0.001 0.000 0.269 12 L C -1.135 175.675 176.870 -0.099 0.000 0.965 12 L CA -0.846 53.919 54.840 -0.124 0.000 0.845 12 L CB 2.087 43.890 42.059 -0.427 0.000 1.259 12 L HN -0.203 nan 8.230 nan 0.000 0.403 13 M N 5.323 124.877 119.600 -0.077 0.000 2.446 13 M HA 0.747 5.228 4.480 0.001 0.000 0.294 13 M C -1.947 174.259 176.300 -0.157 0.000 1.158 13 M CA -0.633 54.567 55.300 -0.165 0.000 0.899 13 M CB 2.211 34.710 32.600 -0.169 0.000 1.687 13 M HN 0.369 nan 8.290 nan 0.000 0.455 14 V N 3.542 123.333 119.914 -0.206 0.000 2.588 14 V HA 0.587 4.708 4.120 0.001 0.000 0.304 14 V C -0.982 175.007 176.094 -0.175 0.000 1.042 14 V CA -0.724 61.483 62.300 -0.154 0.000 0.877 14 V CB 1.984 33.731 31.823 -0.125 0.000 0.996 14 V HN 0.832 nan 8.190 nan 0.000 0.425 15 K N 3.560 123.881 120.400 -0.131 0.000 2.345 15 K HA 0.789 5.110 4.320 0.001 0.000 0.255 15 K C -1.635 174.905 176.600 -0.100 0.000 0.934 15 K CA -0.398 55.821 56.287 -0.114 0.000 0.801 15 K CB 2.016 34.465 32.500 -0.085 0.000 1.137 15 K HN 0.450 nan 8.250 nan 0.000 0.424 16 V N 5.619 125.464 119.914 -0.116 0.000 2.531 16 V HA 0.509 4.630 4.120 0.001 0.000 0.301 16 V C -0.679 175.335 176.094 -0.135 0.000 1.034 16 V CA -0.854 61.363 62.300 -0.140 0.000 0.865 16 V CB 1.359 33.055 31.823 -0.212 0.000 0.995 16 V HN 0.688 nan 8.190 nan 0.000 0.424 17 L N 3.017 124.181 121.223 -0.098 0.000 2.333 17 L HA 0.660 5.000 4.340 0.001 0.000 0.269 17 L C -0.666 176.174 176.870 -0.050 0.000 1.010 17 L CA -0.586 54.218 54.840 -0.060 0.000 0.818 17 L CB 2.223 44.276 42.059 -0.010 0.000 1.306 17 L HN 0.584 nan 8.230 nan 0.000 0.430 18 D N 1.139 121.537 120.400 -0.004 0.000 2.349 18 D HA 0.336 4.977 4.640 0.001 0.000 0.232 18 D C 0.370 176.773 176.300 0.172 0.000 1.071 18 D CA -0.345 53.714 54.000 0.098 0.000 0.832 18 D CB 2.233 43.104 40.800 0.118 0.000 1.086 18 D HN 0.607 nan 8.370 nan 0.000 0.504 19 A N 3.329 126.290 122.820 0.235 0.000 2.206 19 A HA 0.040 4.360 4.320 0.001 0.000 0.211 19 A C 1.814 179.515 177.584 0.194 0.000 1.158 19 A CA 0.444 52.593 52.037 0.186 0.000 0.761 19 A CB 0.169 19.271 19.000 0.171 0.000 0.801 19 A HN 0.482 nan 8.150 nan 0.000 0.473 20 V N -0.585 119.498 119.914 0.282 0.000 2.500 20 V HA -0.053 4.067 4.120 0.001 0.000 0.243 20 V C 2.341 178.545 176.094 0.182 0.000 1.039 20 V CA 1.514 63.957 62.300 0.239 0.000 1.053 20 V CB -0.502 31.525 31.823 0.340 0.000 0.695 20 V HN 0.499 nan 8.190 nan 0.000 0.463 21 R N 0.078 120.693 120.500 0.193 0.000 2.280 21 R HA 0.259 4.599 4.340 0.001 0.000 0.195 21 R C 1.351 177.710 176.300 0.098 0.000 0.935 21 R CA 0.651 56.830 56.100 0.133 0.000 1.033 21 R CB 0.289 30.668 30.300 0.131 0.000 0.964 21 R HN 0.541 nan 8.270 nan 0.000 0.489 22 G N 2.221 111.081 108.800 0.100 0.000 2.324 22 G HA2 -0.273 3.688 3.960 0.001 0.000 0.292 22 G HA3 -0.273 3.688 3.960 0.001 0.000 0.292 22 G C -0.180 174.754 174.900 0.057 0.000 1.079 22 G CA 0.552 45.695 45.100 0.071 0.000 1.026 22 G HN 0.439 nan 8.290 nan 0.000 0.506 23 S N -1.253 114.483 115.700 0.059 0.000 2.607 23 S HA 0.894 5.365 4.470 0.001 0.000 0.273 23 S C -2.894 171.720 174.600 0.023 0.000 1.148 23 S CA -1.281 56.944 58.200 0.042 0.000 0.833 23 S CB 3.199 66.431 63.200 0.054 0.000 1.130 23 S HN 0.242 nan 8.310 nan 0.000 0.470 24 P HA 0.274 nan 4.420 nan 0.000 0.267 24 P C -0.755 176.522 177.300 -0.039 0.000 1.200 24 P CA -0.010 63.076 63.100 -0.024 0.000 0.772 24 P CB 0.163 31.852 31.700 -0.018 0.000 0.855 25 A N 4.528 127.264 122.820 -0.140 0.000 2.316 25 A HA 0.474 4.795 4.320 0.001 0.000 0.311 25 A C 0.701 178.184 177.584 -0.169 0.000 1.339 25 A CA -0.750 51.111 52.037 -0.294 0.000 0.960 25 A CB -0.871 17.677 19.000 -0.753 0.000 1.152 25 A HN 0.598 nan 8.150 nan 0.000 0.547 26 I N -0.204 120.380 120.570 0.024 0.000 2.677 26 I HA 0.549 4.720 4.170 0.001 0.000 0.305 26 I C 0.609 176.756 176.117 0.049 0.000 0.988 26 I CA -0.611 60.701 61.300 0.020 0.000 1.260 26 I CB 0.976 38.995 38.000 0.032 0.000 1.410 26 I HN 0.649 nan 8.210 nan 0.000 0.523 27 N N 2.174 120.877 118.700 0.005 0.000 2.714 27 N HA -0.152 4.588 4.740 0.001 0.000 0.250 27 N C -0.849 174.668 175.510 0.012 0.000 1.117 27 N CA 0.821 53.876 53.050 0.008 0.000 0.719 27 N CB -1.096 37.404 38.487 0.022 0.000 1.081 27 N HN 0.514 nan 8.380 nan 0.000 0.557 28 V N 0.581 120.473 119.914 -0.038 0.000 2.427 28 V HA 0.580 4.701 4.120 0.001 0.000 0.268 28 V C 1.153 177.203 176.094 -0.073 0.000 1.046 28 V CA -0.148 62.110 62.300 -0.071 0.000 0.970 28 V CB 0.753 32.445 31.823 -0.217 0.000 1.001 28 V HN 0.423 nan 8.190 nan 0.000 0.476 29 A N 7.758 130.553 122.820 -0.041 0.000 2.371 29 A HA 0.858 5.179 4.320 0.001 0.000 0.257 29 A C -0.113 177.430 177.584 -0.068 0.000 1.089 29 A CA -0.334 51.666 52.037 -0.062 0.000 0.794 29 A CB 0.447 19.442 19.000 -0.009 0.000 1.029 29 A HN 1.064 nan 8.150 nan 0.000 0.488 30 M N 1.663 121.172 119.600 -0.151 0.000 2.520 30 M HA 0.547 5.028 4.480 0.001 0.000 0.280 30 M C -1.815 174.315 176.300 -0.283 0.000 1.232 30 M CA -0.567 54.669 55.300 -0.108 0.000 0.892 30 M CB 1.975 34.522 32.600 -0.089 0.000 1.728 30 M HN 0.668 nan 8.290 nan 0.000 0.475 31 H N 0.973 119.986 119.070 -0.095 0.000 2.600 31 H HA 0.686 5.243 4.556 0.003 0.000 0.357 31 H C -1.276 173.886 175.328 -0.275 0.000 1.106 31 H CA -0.701 55.205 56.048 -0.236 0.000 1.193 31 H CB 2.860 32.453 29.762 -0.282 0.000 1.594 31 H HN 0.596 nan 8.280 nan 0.000 0.526 32 V N 4.303 124.067 119.914 -0.250 0.000 2.483 32 V HA 0.355 4.475 4.120 0.001 0.000 0.295 32 V C -0.520 175.423 176.094 -0.253 0.000 1.035 32 V CA -0.557 61.704 62.300 -0.065 0.000 0.896 32 V CB 0.963 32.888 31.823 0.170 0.000 0.986 32 V HN 0.459 nan 8.190 nan 0.000 0.447 33 F N 2.525 122.580 119.950 0.174 0.000 2.577 33 F HA 0.734 5.261 4.527 0.000 0.000 0.318 33 F C 0.117 176.034 175.800 0.195 0.000 1.065 33 F CA -0.854 57.270 58.000 0.207 0.000 0.929 33 F CB 1.933 40.984 39.000 0.085 0.000 1.237 33 F HN 0.312 nan 8.300 nan 0.000 0.468 34 R N 1.717 122.423 120.500 0.343 0.000 2.599 34 R HA 0.389 4.730 4.340 0.001 0.000 0.295 34 R C -0.987 175.318 176.300 0.009 0.000 0.963 34 R CA -0.876 55.155 56.100 -0.115 0.000 0.883 34 R CB 1.616 31.620 30.300 -0.493 0.000 1.171 34 R HN 0.717 nan 8.270 nan 0.000 0.450 35 K N 2.420 122.682 120.400 -0.230 0.000 2.368 35 K HA 0.230 4.551 4.320 0.001 0.000 0.282 35 K C -0.490 175.915 176.600 -0.326 0.000 1.035 35 K CA -0.014 55.971 56.287 -0.503 0.000 0.973 35 K CB 1.061 33.114 32.500 -0.745 0.000 0.957 35 K HN 0.660 nan 8.250 nan 0.000 0.474 36 A N 2.988 125.653 122.820 -0.258 0.000 2.246 36 A HA 0.478 4.799 4.320 0.001 0.000 0.291 36 A C 1.069 178.551 177.584 -0.169 0.000 1.103 36 A CA 0.281 52.219 52.037 -0.165 0.000 0.844 36 A CB 0.643 19.585 19.000 -0.096 0.000 1.136 36 A HN 0.892 nan 8.150 nan 0.000 0.500 37 A N 0.031 122.780 122.820 -0.118 0.000 1.940 37 A HA -0.154 4.167 4.320 0.001 0.000 0.219 37 A C 1.350 178.870 177.584 -0.106 0.000 1.176 37 A CA 2.187 54.162 52.037 -0.104 0.000 0.631 37 A CB -0.731 18.227 19.000 -0.070 0.000 0.814 37 A HN 0.881 nan 8.150 nan 0.000 0.446 38 D N -2.257 118.082 120.400 -0.101 0.000 2.336 38 D HA 0.089 4.729 4.640 0.001 0.000 0.229 38 D C -0.053 176.166 176.300 -0.134 0.000 1.061 38 D CA 0.744 54.686 54.000 -0.098 0.000 0.875 38 D CB -0.309 40.448 40.800 -0.072 0.000 0.904 38 D HN 0.349 nan 8.370 nan 0.000 0.525 39 D N -1.194 119.091 120.400 -0.191 0.000 3.059 39 D HA -0.140 4.500 4.640 0.001 0.000 0.208 39 D C -0.450 175.641 176.300 -0.348 0.000 1.079 39 D CA 1.408 55.245 54.000 -0.271 0.000 0.986 39 D CB -1.527 39.150 40.800 -0.205 0.000 1.090 39 D HN 0.547 nan 8.370 nan 0.000 0.428 40 T N -3.397 110.988 114.554 -0.283 0.000 2.927 40 T HA 0.563 4.913 4.350 0.001 0.000 0.281 40 T C 0.137 174.641 174.700 -0.326 0.000 0.998 40 T CA -0.717 61.227 62.100 -0.260 0.000 1.019 40 T CB 0.940 69.752 68.868 -0.093 0.000 1.061 40 T HN 0.194 nan 8.240 nan 0.000 0.518 41 W N 1.567 122.835 121.300 -0.053 0.000 2.416 41 W HA 0.363 5.025 4.660 0.003 0.000 0.318 41 W C 0.432 177.025 176.519 0.123 0.000 1.150 41 W CA -0.706 56.628 57.345 -0.018 0.000 1.392 41 W CB 0.195 29.547 29.460 -0.180 0.000 1.311 41 W HN 0.625 nan 8.180 nan 0.000 0.436 42 E N 4.684 125.105 120.200 0.368 0.000 2.283 42 E HA 0.188 4.539 4.350 0.001 0.000 0.278 42 E C -2.147 174.708 176.600 0.424 0.000 1.027 42 E CA -2.064 54.526 56.400 0.317 0.000 0.843 42 E CB 0.701 30.512 29.700 0.184 0.000 1.062 42 E HN -0.039 nan 8.360 nan 0.000 0.401 43 P HA -0.081 nan 4.420 nan 0.000 0.264 43 P C -0.857 176.523 177.300 0.134 0.000 1.193 43 P CA 0.564 63.722 63.100 0.097 0.000 0.763 43 P CB 0.284 32.019 31.700 0.058 0.000 0.810 44 F N 3.450 123.342 119.950 -0.095 0.000 2.549 44 F HA 0.564 5.090 4.527 -0.003 0.000 0.275 44 F C 0.292 176.065 175.800 -0.045 0.000 0.990 44 F CA 0.437 58.438 58.000 0.003 0.000 1.274 44 F CB 0.546 39.623 39.000 0.129 0.000 1.064 44 F HN 0.368 nan 8.300 nan 0.000 0.715 45 A N -0.313 122.413 122.820 -0.157 0.000 2.566 45 A HA 0.648 4.968 4.320 0.001 0.000 0.290 45 A C -1.201 176.256 177.584 -0.212 0.000 1.071 45 A CA 0.044 51.936 52.037 -0.242 0.000 0.658 45 A CB 0.688 19.528 19.000 -0.267 0.000 1.285 45 A HN 0.471 nan 8.150 nan 0.000 0.427 46 S N -1.024 114.534 115.700 -0.236 0.000 2.588 46 S HA 0.973 5.444 4.470 0.001 0.000 0.269 46 S C -0.241 174.198 174.600 -0.268 0.000 1.157 46 S CA 0.057 58.053 58.200 -0.340 0.000 0.824 46 S CB 1.136 64.001 63.200 -0.559 0.000 1.126 46 S HN 2.735 nan 8.310 nan 0.000 0.464 47 G N 0.307 108.935 108.800 -0.288 0.000 2.342 47 G HA2 0.582 4.543 3.960 0.001 0.000 0.297 47 G HA3 0.582 4.543 3.960 0.001 0.000 0.297 47 G C -2.282 172.515 174.900 -0.171 0.000 1.313 47 G CA -0.691 44.294 45.100 -0.191 0.000 0.830 47 G HN 1.039 nan 8.290 nan 0.000 0.506 48 K N -1.132 119.198 120.400 -0.116 0.000 2.385 48 K HA 0.761 5.082 4.320 0.001 0.000 0.248 48 K C 0.033 176.586 176.600 -0.078 0.000 0.955 48 K CA -0.651 55.580 56.287 -0.093 0.000 0.816 48 K CB 1.926 34.387 32.500 -0.066 0.000 1.250 48 K HN 0.779 nan 8.250 nan 0.000 0.434 49 T N -0.678 113.827 114.554 -0.082 0.000 2.926 49 T HA 0.117 4.467 4.350 0.001 0.000 0.307 49 T C 0.701 175.376 174.700 -0.042 0.000 1.059 49 T CA -0.480 61.575 62.100 -0.075 0.000 1.122 49 T CB 0.744 69.551 68.868 -0.102 0.000 0.972 49 T HN 0.723 nan 8.240 nan 0.000 0.545 50 S N 1.482 117.167 115.700 -0.024 0.000 2.640 50 S HA 0.208 4.679 4.470 0.001 0.000 0.262 50 S C 1.095 175.691 174.600 -0.006 0.000 1.232 50 S CA -0.732 57.465 58.200 -0.005 0.000 0.988 50 S CB 0.192 63.405 63.200 0.021 0.000 1.034 50 S HN 0.794 nan 8.310 nan 0.000 0.569 51 E N 0.505 120.705 120.200 0.001 0.000 2.331 51 E HA -0.104 4.247 4.350 0.001 0.000 0.199 51 E C 1.555 178.157 176.600 0.003 0.000 1.008 51 E CA 1.229 57.630 56.400 0.003 0.000 0.843 51 E CB -0.210 29.492 29.700 0.003 0.000 0.761 51 E HN 0.747 nan 8.360 nan 0.000 0.507 52 S N -1.195 114.509 115.700 0.006 0.000 2.577 52 S HA 0.244 4.714 4.470 0.001 0.000 0.219 52 S C 1.397 175.992 174.600 -0.009 0.000 0.962 52 S CA 0.123 58.327 58.200 0.007 0.000 0.921 52 S CB 0.682 63.897 63.200 0.025 0.000 0.789 52 S HN 0.300 nan 8.310 nan 0.000 0.497 53 G N 0.723 109.506 108.800 -0.028 0.000 2.153 53 G HA2 -0.239 3.721 3.960 0.001 0.000 0.252 53 G HA3 -0.239 3.721 3.960 0.001 0.000 0.252 53 G C -0.321 174.530 174.900 -0.082 0.000 0.994 53 G CA 0.271 45.331 45.100 -0.067 0.000 0.698 53 G HN 0.627 nan 8.290 nan 0.000 0.521 54 E N -1.068 119.097 120.200 -0.058 0.000 2.207 54 E HA 0.708 5.059 4.350 0.001 0.000 0.270 54 E C -0.833 175.688 176.600 -0.132 0.000 0.927 54 E CA -1.072 55.255 56.400 -0.120 0.000 0.799 54 E CB 2.267 31.940 29.700 -0.044 0.000 1.172 54 E HN 0.201 nan 8.360 nan 0.000 0.404 55 L N 2.973 124.042 121.223 -0.257 0.000 2.404 55 L HA 0.346 4.687 4.340 0.001 0.000 0.272 55 L C -1.339 175.348 176.870 -0.305 0.000 0.980 55 L CA -0.251 54.476 54.840 -0.188 0.000 0.836 55 L CB 0.970 42.943 42.059 -0.144 0.000 1.238 55 L HN 0.583 nan 8.230 nan 0.000 0.408 56 H N 3.098 122.129 119.070 -0.065 0.000 2.737 56 H HA 0.585 5.132 4.556 -0.015 0.000 0.358 56 H C 0.565 175.849 175.328 -0.073 0.000 1.187 56 H CA -0.275 55.735 56.048 -0.062 0.000 1.221 56 H CB 2.071 31.803 29.762 -0.049 0.000 1.799 56 H HN 0.790 nan 8.280 nan 0.000 0.568 57 G N 0.759 109.597 108.800 0.063 0.000 2.147 57 G HA2 -0.256 3.705 3.960 0.001 0.000 0.244 57 G HA3 -0.256 3.705 3.960 0.001 0.000 0.244 57 G C 0.926 175.787 174.900 -0.064 0.000 1.005 57 G CA 0.561 45.658 45.100 -0.005 0.000 0.713 57 G HN 0.508 nan 8.290 nan 0.000 0.515 58 L N -1.058 120.109 121.223 -0.092 0.000 2.156 58 L HA 0.239 4.579 4.340 0.001 0.000 0.208 58 L C 1.679 178.438 176.870 -0.185 0.000 1.095 58 L CA 1.828 56.584 54.840 -0.140 0.000 0.770 58 L CB 0.044 42.025 42.059 -0.130 0.000 0.914 58 L HN 0.458 nan 8.230 nan 0.000 0.439 59 T N -2.143 112.320 114.554 -0.152 0.000 2.671 59 T HA 0.427 4.778 4.350 0.001 0.000 0.300 59 T C -0.946 173.728 174.700 -0.044 0.000 1.238 59 T CA -0.220 61.804 62.100 -0.127 0.000 1.020 59 T CB 1.694 70.528 68.868 -0.058 0.000 1.503 59 T HN 0.139 nan 8.240 nan 0.000 0.497 60 T N -0.851 113.726 114.554 0.039 0.000 2.930 60 T HA 0.537 4.887 4.350 0.001 0.000 0.290 60 T C 0.906 175.707 174.700 0.169 0.000 1.052 60 T CA -0.644 61.501 62.100 0.076 0.000 1.017 60 T CB 1.662 70.565 68.868 0.059 0.000 1.137 60 T HN 0.665 nan 8.240 nan 0.000 0.511 61 E N 0.565 120.859 120.200 0.157 0.000 2.085 61 E HA -0.202 4.149 4.350 0.001 0.000 0.194 61 E C 1.781 178.497 176.600 0.193 0.000 0.994 61 E CA 1.408 57.927 56.400 0.200 0.000 0.801 61 E CB -0.029 29.753 29.700 0.137 0.000 0.743 61 E HN 0.785 nan 8.360 nan 0.000 0.453 62 E N 0.608 120.895 120.200 0.145 0.000 2.072 62 E HA -0.198 4.153 4.350 0.001 0.000 0.191 62 E C 2.083 178.785 176.600 0.169 0.000 0.985 62 E CA 0.825 57.301 56.400 0.127 0.000 0.801 62 E CB 0.088 29.842 29.700 0.089 0.000 0.750 62 E HN 0.237 nan 8.360 nan 0.000 0.452 63 E N -0.263 120.063 120.200 0.211 0.000 2.216 63 E HA -0.123 4.228 4.350 0.001 0.000 0.192 63 E C 0.211 177.097 176.600 0.478 0.000 0.988 63 E CA 0.063 56.634 56.400 0.285 0.000 0.834 63 E CB 0.121 29.956 29.700 0.225 0.000 0.772 63 E HN 0.052 nan 8.360 nan 0.000 0.479 64 F N 3.322 123.422 119.950 0.250 0.000 2.659 64 F HA 0.135 4.663 4.527 0.002 0.000 0.360 64 F C 0.092 175.971 175.800 0.132 0.000 1.218 64 F CA -1.215 56.903 58.000 0.197 0.000 1.317 64 F CB -0.633 38.432 39.000 0.109 0.000 1.697 64 F HN -0.217 nan 8.300 nan 0.000 0.637 65 V N 0.779 120.790 119.914 0.162 0.000 3.385 65 V HA 0.276 4.397 4.120 0.001 0.000 0.301 65 V C 0.576 176.629 176.094 -0.068 0.000 1.082 65 V CA -1.102 61.217 62.300 0.032 0.000 1.085 65 V CB 0.577 32.445 31.823 0.075 0.000 1.152 65 V HN 0.524 nan 8.190 nan 0.000 0.465 66 E N 0.395 120.555 120.200 -0.067 0.000 2.442 66 E HA 0.469 4.820 4.350 0.001 0.000 0.262 66 E C 0.089 176.642 176.600 -0.077 0.000 1.004 66 E CA 0.664 57.018 56.400 -0.076 0.000 0.928 66 E CB 0.231 29.899 29.700 -0.053 0.000 0.937 66 E HN 1.315 nan 8.360 nan 0.000 0.446 67 G N 2.798 111.541 108.800 -0.094 0.000 2.313 67 G HA2 0.217 4.178 3.960 0.001 0.000 0.296 67 G HA3 0.217 4.178 3.960 0.001 0.000 0.296 67 G C -1.335 173.381 174.900 -0.308 0.000 1.356 67 G CA -0.920 44.016 45.100 -0.273 0.000 0.833 67 G HN 0.531 nan 8.290 nan 0.000 0.552 68 I N 0.819 121.143 120.570 -0.411 0.000 2.321 68 I HA 0.453 4.624 4.170 0.001 0.000 0.291 68 I C -0.864 175.021 176.117 -0.388 0.000 0.998 68 I CA -0.578 60.554 61.300 -0.280 0.000 1.227 68 I CB 1.125 39.040 38.000 -0.142 0.000 1.368 68 I HN 0.381 nan 8.210 nan 0.000 0.466 69 Y N 5.051 125.133 120.300 -0.364 0.000 2.468 69 Y HA 0.504 5.058 4.550 0.006 0.000 0.342 69 Y C -0.047 175.705 175.900 -0.246 0.000 1.021 69 Y CA -0.832 57.056 58.100 -0.353 0.000 1.079 69 Y CB 1.962 39.993 38.460 -0.714 0.000 1.226 69 Y HN 0.392 nan 8.280 nan 0.000 0.460 70 K N 1.916 122.339 120.400 0.039 0.000 2.426 70 K HA 0.715 5.036 4.320 0.001 0.000 0.254 70 K C -2.081 174.592 176.600 0.122 0.000 0.936 70 K CA -0.610 55.630 56.287 -0.079 0.000 0.801 70 K CB 1.376 33.459 32.500 -0.694 0.000 1.139 70 K HN 0.520 nan 8.250 nan 0.000 0.424 71 V N 3.895 123.899 119.914 0.150 0.000 2.370 71 V HA 0.265 4.385 4.120 0.001 0.000 0.283 71 V C -0.403 175.720 176.094 0.049 0.000 1.023 71 V CA -0.653 61.725 62.300 0.129 0.000 0.857 71 V CB 1.259 33.162 31.823 0.133 0.000 0.985 71 V HN 0.819 nan 8.190 nan 0.000 0.443 72 E N 5.359 125.593 120.200 0.057 0.000 2.092 72 E HA 0.468 4.818 4.350 0.001 0.000 0.271 72 E C -1.084 175.499 176.600 -0.027 0.000 0.919 72 E CA -0.534 55.824 56.400 -0.070 0.000 0.760 72 E CB 1.038 30.663 29.700 -0.126 0.000 1.106 72 E HN 0.652 nan 8.360 nan 0.000 0.408 73 I N 3.685 124.223 120.570 -0.053 0.000 2.315 73 I HA 0.075 4.246 4.170 0.001 0.000 0.291 73 I C 0.225 176.341 176.117 -0.001 0.000 1.006 73 I CA -0.559 60.712 61.300 -0.047 0.000 1.265 73 I CB 1.085 39.020 38.000 -0.108 0.000 1.387 73 I HN 0.447 nan 8.210 nan 0.000 0.475 74 D N 5.040 125.455 120.400 0.025 0.000 2.600 74 D HA -0.006 4.634 4.640 0.001 0.000 0.226 74 D C 1.479 177.814 176.300 0.059 0.000 1.119 74 D CA -0.043 54.000 54.000 0.073 0.000 1.051 74 D CB 0.465 41.319 40.800 0.090 0.000 1.106 74 D HN 0.670 nan 8.370 nan 0.000 0.491 75 T N -0.498 114.094 114.554 0.064 0.000 2.951 75 T HA -0.128 4.222 4.350 0.001 0.000 0.268 75 T C 1.796 176.638 174.700 0.236 0.000 1.073 75 T CA 0.691 62.844 62.100 0.088 0.000 1.134 75 T CB 0.026 68.961 68.868 0.112 0.000 0.884 75 T HN 0.255 nan 8.240 nan 0.000 0.479 76 K N 1.130 121.662 120.400 0.220 0.000 2.026 76 K HA -0.077 4.244 4.320 0.001 0.000 0.208 76 K C 2.549 179.264 176.600 0.191 0.000 1.048 76 K CA 1.522 57.949 56.287 0.232 0.000 0.929 76 K CB -0.369 32.210 32.500 0.133 0.000 0.713 76 K HN 0.312 nan 8.250 nan 0.000 0.439 77 S N -0.006 115.772 115.700 0.130 0.000 2.382 77 S HA -0.174 4.296 4.470 0.001 0.000 0.228 77 S C 1.543 176.183 174.600 0.067 0.000 1.027 77 S CA 1.261 59.514 58.200 0.089 0.000 0.991 77 S CB -0.460 62.783 63.200 0.072 0.000 0.823 77 S HN 0.433 nan 8.310 nan 0.000 0.469 78 Y N 0.842 121.092 120.300 -0.083 0.000 2.097 78 Y HA -0.228 4.327 4.550 0.009 0.000 0.282 78 Y C 1.890 177.656 175.900 -0.223 0.000 1.152 78 Y CA 1.529 59.492 58.100 -0.228 0.000 1.136 78 Y CB -0.605 37.607 38.460 -0.414 0.000 0.975 78 Y HN 0.289 nan 8.280 nan 0.000 0.498 79 W N 0.821 122.160 121.300 0.066 0.000 2.358 79 W HA -0.157 4.504 4.660 0.002 0.000 0.303 79 W C 2.370 178.854 176.519 -0.060 0.000 1.208 79 W CA 0.942 58.276 57.345 -0.019 0.000 1.274 79 W CB -0.181 29.338 29.460 0.098 0.000 1.138 79 W HN -0.158 nan 8.180 nan 0.000 0.515 80 K N 0.289 120.800 120.400 0.185 0.000 2.103 80 K HA -0.128 4.193 4.320 0.001 0.000 0.207 80 K C 2.063 178.682 176.600 0.031 0.000 1.048 80 K CA 1.496 57.844 56.287 0.103 0.000 0.930 80 K CB -1.036 31.513 32.500 0.081 0.000 0.716 80 K HN 0.185 nan 8.250 nan 0.000 0.444 81 A N 0.867 123.667 122.820 -0.033 0.000 2.067 81 A HA -0.065 4.256 4.320 0.001 0.000 0.219 81 A C 1.954 179.485 177.584 -0.090 0.000 1.158 81 A CA 0.953 52.946 52.037 -0.073 0.000 0.661 81 A CB -0.377 18.556 19.000 -0.111 0.000 0.801 81 A HN 0.203 nan 8.150 nan 0.000 0.452 82 L N -1.401 119.761 121.223 -0.102 0.000 2.611 82 L HA 0.242 4.582 4.340 0.001 0.000 0.229 82 L C 1.610 178.504 176.870 0.040 0.000 1.137 82 L CA 0.500 55.309 54.840 -0.052 0.000 0.901 82 L CB -0.021 41.994 42.059 -0.072 0.000 1.098 82 L HN 0.544 nan 8.230 nan 0.000 0.456 83 G N 0.644 109.472 108.800 0.047 0.000 2.176 83 G HA2 -0.272 3.689 3.960 0.001 0.000 0.253 83 G HA3 -0.272 3.689 3.960 0.001 0.000 0.253 83 G C 0.155 175.106 174.900 0.085 0.000 0.979 83 G CA -0.211 44.923 45.100 0.057 0.000 0.641 83 G HN 0.270 nan 8.290 nan 0.000 0.530 84 I N 1.619 122.271 120.570 0.137 0.000 2.392 84 I HA 0.445 4.616 4.170 0.001 0.000 0.295 84 I C 0.211 176.407 176.117 0.132 0.000 0.985 84 I CA -0.614 60.770 61.300 0.139 0.000 1.221 84 I CB 1.985 40.096 38.000 0.186 0.000 1.366 84 I HN 0.016 nan 8.210 nan 0.000 0.467 85 S N 7.723 123.473 115.700 0.084 0.000 2.415 85 S HA 0.337 4.808 4.470 0.001 0.000 0.313 85 S C -2.121 172.478 174.600 -0.001 0.000 1.067 85 S CA -1.065 57.171 58.200 0.059 0.000 1.099 85 S CB 0.210 63.442 63.200 0.053 0.000 0.991 85 S HN 0.423 nan 8.310 nan 0.000 0.491 86 P HA 0.296 nan 4.420 nan 0.000 0.281 86 P C 0.613 177.685 177.300 -0.380 0.000 1.281 86 P CA -0.760 62.188 63.100 -0.254 0.000 0.811 86 P CB 0.708 32.345 31.700 -0.106 0.000 1.154 87 F N 0.463 119.897 119.950 -0.861 0.000 2.128 87 F HA -0.014 4.512 4.527 -0.001 0.000 0.295 87 F C 0.953 176.475 175.800 -0.462 0.000 1.100 87 F CA 1.114 58.616 58.000 -0.830 0.000 1.260 87 F CB -0.757 37.582 39.000 -1.101 0.000 1.009 87 F HN 0.281 nan 8.300 nan 0.000 0.476 88 H N 0.541 119.516 119.070 -0.158 0.000 2.525 88 H HA 0.158 4.717 4.556 0.004 0.000 0.339 88 H C 1.257 176.481 175.328 -0.173 0.000 1.109 88 H CA -0.142 55.809 56.048 -0.161 0.000 1.352 88 H CB 0.754 30.596 29.762 0.134 0.000 1.461 88 H HN 0.061 nan 8.280 nan 0.000 0.533 89 E N 1.653 121.757 120.200 -0.159 0.000 2.107 89 E HA -0.077 4.274 4.350 0.001 0.000 0.191 89 E C 0.387 176.973 176.600 -0.023 0.000 0.982 89 E CA 1.148 57.466 56.400 -0.136 0.000 0.809 89 E CB 0.141 29.701 29.700 -0.235 0.000 0.756 89 E HN 0.793 nan 8.360 nan 0.000 0.459 90 H N -3.438 115.657 119.070 0.042 0.000 2.917 90 H HA 0.638 5.194 4.556 -0.000 0.000 0.299 90 H C -1.433 173.788 175.328 -0.180 0.000 1.418 90 H CA -0.854 55.173 56.048 -0.035 0.000 1.138 90 H CB 0.925 30.667 29.762 -0.032 0.000 1.830 90 H HN -0.068 nan 8.280 nan 0.000 0.514 91 A N 1.151 123.896 122.820 -0.125 0.000 2.303 91 A HA 0.451 4.772 4.320 0.001 0.000 0.320 91 A C -0.422 177.096 177.584 -0.110 0.000 1.192 91 A CA -0.639 51.065 52.037 -0.555 0.000 0.821 91 A CB 1.130 19.549 19.000 -0.968 0.000 1.188 91 A HN 0.629 nan 8.150 nan 0.000 0.492 92 E N 0.841 121.061 120.200 0.034 0.000 2.207 92 E HA 0.590 4.940 4.350 0.001 0.000 0.270 92 E C -1.359 175.296 176.600 0.092 0.000 0.927 92 E CA -0.719 55.718 56.400 0.062 0.000 0.799 92 E CB 2.303 32.064 29.700 0.101 0.000 1.172 92 E HN 0.386 nan 8.360 nan 0.000 0.404 93 V N 2.972 122.944 119.914 0.096 0.000 2.482 93 V HA 0.301 4.422 4.120 0.001 0.000 0.295 93 V C -0.715 175.539 176.094 0.266 0.000 1.026 93 V CA -0.791 61.611 62.300 0.170 0.000 0.856 93 V CB 1.678 33.580 31.823 0.132 0.000 1.001 93 V HN 0.378 nan 8.190 nan 0.000 0.424 94 V N 6.502 126.581 119.914 0.276 0.000 2.487 94 V HA 0.748 4.869 4.120 0.001 0.000 0.298 94 V C -0.635 175.691 176.094 0.386 0.000 1.028 94 V CA -0.526 61.934 62.300 0.266 0.000 0.860 94 V CB 1.354 33.276 31.823 0.164 0.000 0.991 94 V HN 0.828 nan 8.190 nan 0.000 0.427 95 F N 1.018 121.041 119.950 0.122 0.000 2.654 95 F HA 0.738 5.272 4.527 0.012 0.000 0.308 95 F C -0.369 175.490 175.800 0.098 0.000 1.108 95 F CA -0.965 57.092 58.000 0.094 0.000 0.957 95 F CB 1.168 40.203 39.000 0.058 0.000 1.309 95 F HN 0.242 nan 8.300 nan 0.000 0.446 96 T N 2.284 116.924 114.554 0.143 0.000 2.832 96 T HA 0.690 5.040 4.350 0.001 0.000 0.296 96 T C -0.096 174.658 174.700 0.090 0.000 0.968 96 T CA 0.103 62.224 62.100 0.034 0.000 1.107 96 T CB 0.912 69.814 68.868 0.056 0.000 0.916 96 T HN 0.929 nan 8.240 nan 0.000 0.517 97 A N 3.231 126.015 122.820 -0.060 0.000 2.355 97 A HA 0.683 5.004 4.320 0.001 0.000 0.324 97 A C 0.544 178.068 177.584 -0.101 0.000 1.117 97 A CA -1.036 50.905 52.037 -0.160 0.000 0.785 97 A CB 0.228 18.815 19.000 -0.689 0.000 1.254 97 A HN 0.958 nan 8.150 nan 0.000 0.453 98 N N 0.409 119.146 118.700 0.062 0.000 2.741 98 N HA -0.236 4.505 4.740 0.001 0.000 0.251 98 N C 0.235 175.755 175.510 0.017 0.000 1.112 98 N CA 0.961 54.024 53.050 0.022 0.000 0.750 98 N CB -0.736 37.668 38.487 -0.139 0.000 1.119 98 N HN 0.814 nan 8.380 nan 0.000 0.561 99 D N -0.707 119.720 120.400 0.045 0.000 2.218 99 D HA -0.071 4.570 4.640 0.001 0.000 0.204 99 D C 0.662 176.980 176.300 0.029 0.000 0.976 99 D CA 1.168 55.185 54.000 0.029 0.000 0.853 99 D CB -0.204 40.620 40.800 0.041 0.000 0.939 99 D HN 0.326 nan 8.370 nan 0.000 0.481 100 S N -0.391 115.334 115.700 0.042 0.000 2.588 100 S HA 0.563 5.034 4.470 0.001 0.000 0.245 100 S C 0.569 175.185 174.600 0.026 0.000 1.021 100 S CA -0.118 58.101 58.200 0.031 0.000 1.006 100 S CB 0.757 63.977 63.200 0.033 0.000 0.830 100 S HN 0.746 nan 8.310 nan 0.000 0.468 101 G N 2.866 111.682 108.800 0.025 0.000 2.612 101 G HA2 -0.064 3.896 3.960 0.001 0.000 0.686 101 G HA3 -0.064 3.896 3.960 0.001 0.000 0.686 101 G C -3.464 171.457 174.900 0.034 0.000 1.274 101 G CA -1.342 43.772 45.100 0.024 0.000 0.849 101 G HN 0.061 nan 8.290 nan 0.000 0.595 102 P HA 0.344 nan 4.420 nan 0.000 0.268 102 P C -0.351 176.983 177.300 0.057 0.000 1.204 102 P CA 0.241 63.379 63.100 0.064 0.000 0.768 102 P CB 0.734 32.477 31.700 0.072 0.000 0.842 103 R N 2.611 123.164 120.500 0.088 0.000 2.867 103 R HA 0.491 4.832 4.340 0.001 0.000 0.268 103 R C 0.208 176.468 176.300 -0.066 0.000 1.014 103 R CA -1.042 55.008 56.100 -0.084 0.000 0.946 103 R CB 1.888 31.996 30.300 -0.320 0.000 1.208 103 R HN 0.487 nan 8.270 nan 0.000 0.477 104 R N 1.194 121.569 120.500 -0.207 0.000 2.294 104 R HA 0.391 4.732 4.340 0.001 0.000 0.319 104 R C -0.878 175.243 176.300 -0.298 0.000 0.984 104 R CA -0.440 55.608 56.100 -0.088 0.000 0.861 104 R CB 1.057 31.337 30.300 -0.033 0.000 1.104 104 R HN 0.435 nan 8.270 nan 0.000 0.451 105 Y N 0.615 120.962 120.300 0.079 0.000 2.335 105 Y HA 0.274 4.823 4.550 -0.002 0.000 0.338 105 Y C 0.331 176.199 175.900 -0.054 0.000 0.977 105 Y CA -0.563 57.541 58.100 0.006 0.000 1.114 105 Y CB 2.334 40.815 38.460 0.036 0.000 1.182 105 Y HN 0.390 nan 8.280 nan 0.000 0.463 106 T N 5.279 119.850 114.554 0.029 0.000 2.779 106 T HA 0.472 4.823 4.350 0.001 0.000 0.280 106 T C -0.460 174.212 174.700 -0.046 0.000 0.987 106 T CA -0.538 61.550 62.100 -0.020 0.000 0.966 106 T CB 0.422 69.269 68.868 -0.036 0.000 0.933 106 T HN 0.240 nan 8.240 nan 0.000 0.442 107 I N 3.312 123.839 120.570 -0.071 0.000 2.321 107 I HA 0.536 4.707 4.170 0.001 0.000 0.291 107 I C 0.449 176.524 176.117 -0.069 0.000 0.998 107 I CA -1.133 60.113 61.300 -0.090 0.000 1.227 107 I CB 0.507 38.447 38.000 -0.101 0.000 1.368 107 I HN 0.654 nan 8.210 nan 0.000 0.466 108 A N 5.776 128.566 122.820 -0.050 0.000 2.304 108 A HA 0.891 5.212 4.320 0.001 0.000 0.323 108 A C -0.258 177.315 177.584 -0.018 0.000 1.195 108 A CA -0.485 51.529 52.037 -0.038 0.000 0.826 108 A CB 1.135 20.119 19.000 -0.026 0.000 1.184 108 A HN 0.813 nan 8.150 nan 0.000 0.496 109 A N 1.935 124.741 122.820 -0.024 0.000 2.371 109 A HA 0.702 5.023 4.320 0.001 0.000 0.311 109 A C -1.252 176.339 177.584 0.011 0.000 1.068 109 A CA -0.441 51.599 52.037 0.005 0.000 0.744 109 A CB 1.158 20.135 19.000 -0.038 0.000 1.239 109 A HN 1.461 nan 8.150 nan 0.000 0.435 110 L N 3.007 124.270 121.223 0.067 0.000 2.333 110 L HA 0.699 5.040 4.340 0.001 0.000 0.280 110 L C -1.245 175.718 176.870 0.156 0.000 1.004 110 L CA -0.296 54.593 54.840 0.081 0.000 0.820 110 L CB 1.151 43.257 42.059 0.079 0.000 1.247 110 L HN 0.622 nan 8.230 nan 0.000 0.416 111 L N 4.351 125.683 121.223 0.182 0.000 2.329 111 L HA 0.718 5.059 4.340 0.001 0.000 0.279 111 L C -0.114 177.085 176.870 0.549 0.000 1.014 111 L CA -0.365 54.693 54.840 0.362 0.000 0.814 111 L CB 1.752 43.987 42.059 0.294 0.000 1.257 111 L HN 0.631 nan 8.230 nan 0.000 0.424 112 S N 1.800 117.792 115.700 0.487 0.000 2.632 112 S HA 0.463 4.934 4.470 0.001 0.000 0.289 112 S C -2.114 172.403 174.600 -0.139 0.000 1.115 112 S CA -0.982 57.364 58.200 0.243 0.000 0.889 112 S CB 2.393 65.675 63.200 0.136 0.000 1.116 112 S HN 0.348 nan 8.310 nan 0.000 0.486 113 P HA -0.027 nan 4.420 nan 0.000 0.216 113 P C 0.079 177.251 177.300 -0.214 0.000 1.150 113 P CA 1.383 64.015 63.100 -0.780 0.000 0.837 113 P CB 0.049 31.441 31.700 -0.513 0.000 0.786 114 Y N -2.209 118.037 120.300 -0.091 0.000 2.612 114 Y HA 0.410 4.960 4.550 0.000 0.000 0.250 114 Y C 0.672 176.646 175.900 0.124 0.000 1.175 114 Y CA -0.268 57.836 58.100 0.006 0.000 1.205 114 Y CB 0.857 39.244 38.460 -0.122 0.000 1.201 114 Y HN -0.169 nan 8.280 nan 0.000 0.532 115 S N 0.032 115.920 115.700 0.313 0.000 2.537 115 S HA 0.603 5.073 4.470 0.001 0.000 0.270 115 S C -1.728 173.020 174.600 0.248 0.000 1.142 115 S CA -0.518 57.830 58.200 0.248 0.000 0.870 115 S CB 0.943 64.208 63.200 0.108 0.000 1.112 115 S HN 0.219 nan 8.310 nan 0.000 0.466 116 Y N 0.290 120.601 120.300 0.018 0.000 2.597 116 Y HA 0.836 5.384 4.550 -0.003 0.000 0.340 116 Y C -0.719 175.174 175.900 -0.011 0.000 1.097 116 Y CA -0.873 57.222 58.100 -0.008 0.000 1.037 116 Y CB 1.108 39.523 38.460 -0.075 0.000 1.305 116 Y HN 0.635 nan 8.280 nan 0.000 0.463 117 S N 0.744 116.544 115.700 0.167 0.000 2.542 117 S HA 0.854 5.325 4.470 0.001 0.000 0.293 117 S C -0.931 173.776 174.600 0.178 0.000 1.089 117 S CA -0.165 58.082 58.200 0.078 0.000 0.961 117 S CB 1.648 64.871 63.200 0.037 0.000 1.062 117 S HN 1.328 nan 8.310 nan 0.000 0.483 118 T N -0.700 113.937 114.554 0.139 0.000 2.861 118 T HA 0.753 5.104 4.350 0.001 0.000 0.287 118 T C -0.478 174.251 174.700 0.048 0.000 1.003 118 T CA -0.575 61.588 62.100 0.106 0.000 0.977 118 T CB 1.675 70.624 68.868 0.136 0.000 0.996 118 T HN 0.779 nan 8.240 nan 0.000 0.448 119 T N 0.661 115.226 114.554 0.017 0.000 2.896 119 T HA 0.760 5.110 4.350 0.001 0.000 0.297 119 T C -1.417 173.266 174.700 -0.028 0.000 1.108 119 T CA -0.470 61.630 62.100 -0.001 0.000 1.004 119 T CB 1.388 70.257 68.868 0.002 0.000 1.159 119 T HN 1.208 nan 8.240 nan 0.000 0.499 120 A N 2.207 125.006 122.820 -0.034 0.000 2.355 120 A HA 0.763 5.084 4.320 0.001 0.000 0.317 120 A C -1.048 176.515 177.584 -0.034 0.000 1.094 120 A CA -0.547 51.459 52.037 -0.052 0.000 0.764 120 A CB 1.385 20.341 19.000 -0.073 0.000 1.230 120 A HN 0.696 nan 8.150 nan 0.000 0.448 121 V N 2.814 122.703 119.914 -0.041 0.000 2.347 121 V HA 0.457 4.578 4.120 0.001 0.000 0.280 121 V C -0.416 175.622 176.094 -0.093 0.000 1.021 121 V CA -0.467 61.802 62.300 -0.051 0.000 0.847 121 V CB 1.214 33.011 31.823 -0.043 0.000 0.990 121 V HN 0.612 nan 8.190 nan 0.000 0.444 122 V N 4.664 124.504 119.914 -0.123 0.000 2.409 122 V HA 0.663 4.784 4.120 0.001 0.000 0.291 122 V C 0.231 176.205 176.094 -0.199 0.000 1.020 122 V CA -0.314 61.830 62.300 -0.260 0.000 0.848 122 V CB 1.958 33.638 31.823 -0.239 0.000 0.990 122 V HN 1.021 nan 8.190 nan 0.000 0.430 123 T N 0.755 115.174 114.554 -0.224 0.000 2.907 123 T HA 0.533 4.884 4.350 0.001 0.000 0.292 123 T C -0.660 173.963 174.700 -0.128 0.000 1.043 123 T CA -0.840 61.181 62.100 -0.133 0.000 1.003 123 T CB 2.126 70.942 68.868 -0.086 0.000 1.084 123 T HN 0.425 nan 8.240 nan 0.000 0.483 124 N N 2.938 121.592 118.700 -0.077 0.000 2.424 124 N HA 0.504 5.245 4.740 0.001 0.000 0.271 124 N C -2.123 173.368 175.510 -0.031 0.000 0.985 124 N CA -1.412 51.606 53.050 -0.054 0.000 0.921 124 N CB 0.912 39.376 38.487 -0.038 0.000 1.149 124 N HN 0.681 nan 8.380 nan 0.000 0.492 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 125 P CB 0.000 31.706 31.700 0.009 0.000 0.726