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 1ttr_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVITNP 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 0.000 175.007 174.990 0.029 0.000 1.270 10 C CA 0.000 59.027 59.018 0.015 0.000 1.963 10 C CB 0.000 27.761 27.740 0.035 0.000 2.134 11 P HA 0.030 nan 4.420 nan 0.000 0.221 11 P C -0.011 177.307 177.300 0.031 0.000 1.150 11 P CA 0.784 63.946 63.100 0.103 0.000 0.800 11 P CB 0.546 32.364 31.700 0.198 0.000 0.787 12 L N 0.858 121.992 121.223 -0.149 0.000 2.441 12 L HA 0.485 4.825 4.340 0.001 0.000 0.270 12 L C -0.759 176.058 176.870 -0.089 0.000 0.973 12 L CA -1.112 53.623 54.840 -0.175 0.000 0.842 12 L CB 1.448 43.186 42.059 -0.535 0.000 1.239 12 L HN -0.115 nan 8.230 nan 0.000 0.406 13 M N 4.453 124.034 119.600 -0.032 0.000 2.518 13 M HA 0.852 5.332 4.480 0.001 0.000 0.300 13 M C -1.752 174.504 176.300 -0.074 0.000 1.175 13 M CA -0.834 54.436 55.300 -0.049 0.000 0.890 13 M CB 2.257 34.864 32.600 0.011 0.000 1.710 13 M HN 0.189 nan 8.290 nan 0.000 0.453 14 V N 2.165 122.004 119.914 -0.126 0.000 2.604 14 V HA 0.635 4.756 4.120 0.001 0.000 0.305 14 V C -0.782 175.227 176.094 -0.143 0.000 1.043 14 V CA -0.522 61.709 62.300 -0.116 0.000 0.888 14 V CB 1.979 33.734 31.823 -0.114 0.000 0.995 14 V HN 0.931 nan 8.190 nan 0.000 0.429 15 K N 3.428 123.762 120.400 -0.110 0.000 2.426 15 K HA 0.775 5.095 4.320 0.001 0.000 0.254 15 K C -1.789 174.749 176.600 -0.103 0.000 0.936 15 K CA -0.410 55.813 56.287 -0.107 0.000 0.801 15 K CB 2.024 34.481 32.500 -0.072 0.000 1.139 15 K HN 0.458 nan 8.250 nan 0.000 0.424 16 V N 5.771 125.609 119.914 -0.128 0.000 2.531 16 V HA 0.476 4.597 4.120 0.001 0.000 0.301 16 V C -0.605 175.404 176.094 -0.142 0.000 1.034 16 V CA -0.856 61.353 62.300 -0.151 0.000 0.865 16 V CB 1.374 33.059 31.823 -0.229 0.000 0.995 16 V HN 0.707 nan 8.190 nan 0.000 0.424 17 L N 3.202 124.368 121.223 -0.095 0.000 2.334 17 L HA 0.660 5.001 4.340 0.001 0.000 0.273 17 L C -0.660 176.193 176.870 -0.029 0.000 1.013 17 L CA -0.579 54.229 54.840 -0.052 0.000 0.816 17 L CB 2.132 44.189 42.059 -0.003 0.000 1.278 17 L HN 0.578 nan 8.230 nan 0.000 0.431 18 D N 1.133 121.544 120.400 0.019 0.000 2.303 18 D HA 0.372 5.012 4.640 0.001 0.000 0.236 18 D C 0.305 176.721 176.300 0.193 0.000 1.068 18 D CA -0.391 53.691 54.000 0.138 0.000 0.830 18 D CB 2.267 43.156 40.800 0.148 0.000 1.109 18 D HN 0.593 nan 8.370 nan 0.000 0.496 19 A N 3.263 126.238 122.820 0.258 0.000 2.169 19 A HA 0.068 4.388 4.320 0.001 0.000 0.212 19 A C 1.815 179.517 177.584 0.197 0.000 1.153 19 A CA 0.357 52.510 52.037 0.193 0.000 0.756 19 A CB 0.151 19.256 19.000 0.175 0.000 0.813 19 A HN 0.477 nan 8.150 nan 0.000 0.471 20 V N -0.480 119.606 119.914 0.287 0.000 2.599 20 V HA -0.052 4.068 4.120 0.001 0.000 0.245 20 V C 2.273 178.477 176.094 0.182 0.000 1.046 20 V CA 1.547 63.986 62.300 0.231 0.000 1.065 20 V CB -0.516 31.493 31.823 0.311 0.000 0.703 20 V HN 0.520 nan 8.190 nan 0.000 0.464 21 R N -0.089 120.527 120.500 0.193 0.000 2.335 21 R HA 0.310 4.651 4.340 0.001 0.000 0.210 21 R C 1.341 177.700 176.300 0.099 0.000 0.892 21 R CA 0.624 56.804 56.100 0.133 0.000 1.048 21 R CB 0.581 30.961 30.300 0.133 0.000 1.067 21 R HN 0.497 nan 8.270 nan 0.000 0.524 22 G N 2.313 111.174 108.800 0.102 0.000 2.298 22 G HA2 -0.279 3.682 3.960 0.001 0.000 0.287 22 G HA3 -0.279 3.682 3.960 0.001 0.000 0.287 22 G C -0.152 174.783 174.900 0.059 0.000 1.075 22 G CA 0.564 45.708 45.100 0.072 0.000 0.960 22 G HN 0.456 nan 8.290 nan 0.000 0.502 23 S N -1.769 113.969 115.700 0.062 0.000 2.625 23 S HA 0.874 5.345 4.470 0.001 0.000 0.271 23 S C -3.218 171.397 174.600 0.025 0.000 1.161 23 S CA -1.306 56.919 58.200 0.043 0.000 0.820 23 S CB 2.668 65.898 63.200 0.051 0.000 1.137 23 S HN 0.129 nan 8.310 nan 0.000 0.470 24 P HA 0.378 nan 4.420 nan 0.000 0.269 24 P C -1.005 176.264 177.300 -0.050 0.000 1.209 24 P CA -0.125 62.957 63.100 -0.031 0.000 0.776 24 P CB 0.258 31.940 31.700 -0.029 0.000 0.876 25 A N 4.131 126.860 122.820 -0.151 0.000 2.316 25 A HA 0.416 4.736 4.320 0.001 0.000 0.311 25 A C 0.082 177.536 177.584 -0.218 0.000 1.339 25 A CA -0.538 51.310 52.037 -0.315 0.000 0.960 25 A CB -0.768 17.773 19.000 -0.765 0.000 1.152 25 A HN 0.460 nan 8.150 nan 0.000 0.547 26 I N 2.215 122.765 120.570 -0.033 0.000 2.396 26 I HA 0.175 4.345 4.170 0.001 0.000 0.292 26 I C 0.729 176.862 176.117 0.025 0.000 0.999 26 I CA -0.388 60.907 61.300 -0.009 0.000 1.310 26 I CB 0.778 38.791 38.000 0.022 0.000 1.404 26 I HN 0.797 nan 8.210 nan 0.000 0.496 27 N N 2.652 121.339 118.700 -0.021 0.000 2.776 27 N HA -0.138 4.602 4.740 0.001 0.000 0.249 27 N C -0.714 174.791 175.510 -0.008 0.000 1.111 27 N CA 0.190 53.233 53.050 -0.011 0.000 0.711 27 N CB -0.488 38.008 38.487 0.015 0.000 1.065 27 N HN 0.264 nan 8.380 nan 0.000 0.556 28 V N 1.138 121.008 119.914 -0.074 0.000 2.488 28 V HA 0.459 4.579 4.120 0.001 0.000 0.277 28 V C 1.049 177.092 176.094 -0.086 0.000 1.046 28 V CA -0.324 61.915 62.300 -0.102 0.000 0.986 28 V CB 1.398 33.065 31.823 -0.259 0.000 0.989 28 V HN 0.323 nan 8.190 nan 0.000 0.475 29 A N 5.469 128.264 122.820 -0.041 0.000 2.425 29 A HA 0.618 4.939 4.320 0.001 0.000 0.249 29 A C -0.352 177.199 177.584 -0.054 0.000 1.084 29 A CA -0.183 51.823 52.037 -0.051 0.000 0.781 29 A CB 0.483 19.507 19.000 0.041 0.000 1.019 29 A HN 0.718 nan 8.150 nan 0.000 0.490 30 V N 4.277 124.103 119.914 -0.147 0.000 2.577 30 V HA 0.374 4.495 4.120 0.001 0.000 0.303 30 V C -0.640 175.301 176.094 -0.255 0.000 1.042 30 V CA -0.572 61.658 62.300 -0.118 0.000 0.872 30 V CB 1.679 33.424 31.823 -0.129 0.000 0.998 30 V HN 0.969 nan 8.190 nan 0.000 0.423 31 H N 2.929 121.920 119.070 -0.132 0.000 2.529 31 H HA 0.643 5.199 4.556 0.001 0.000 0.348 31 H C -1.106 174.012 175.328 -0.350 0.000 1.079 31 H CA -0.501 55.387 56.048 -0.267 0.000 1.198 31 H CB 2.561 32.161 29.762 -0.271 0.000 1.521 31 H HN 0.407 nan 8.280 nan 0.000 0.514 32 V N 4.577 124.299 119.914 -0.320 0.000 2.513 32 V HA 0.369 4.490 4.120 0.001 0.000 0.299 32 V C -0.516 175.376 176.094 -0.337 0.000 1.035 32 V CA -0.597 61.612 62.300 -0.152 0.000 0.889 32 V CB 1.202 33.092 31.823 0.112 0.000 0.988 32 V HN 0.487 nan 8.190 nan 0.000 0.440 33 F N 2.406 122.448 119.950 0.154 0.000 2.593 33 F HA 0.737 5.264 4.527 0.001 0.000 0.320 33 F C 0.121 176.053 175.800 0.219 0.000 1.060 33 F CA -0.828 57.294 58.000 0.205 0.000 0.940 33 F CB 2.018 41.057 39.000 0.064 0.000 1.268 33 F HN 0.297 nan 8.300 nan 0.000 0.475 34 R N 1.651 122.393 120.500 0.403 0.000 2.561 34 R HA 0.373 4.714 4.340 0.001 0.000 0.297 34 R C -1.079 175.234 176.300 0.021 0.000 0.969 34 R CA -0.920 55.135 56.100 -0.076 0.000 0.879 34 R CB 1.660 31.758 30.300 -0.338 0.000 1.178 34 R HN 0.700 nan 8.270 nan 0.000 0.445 35 K N 2.659 122.890 120.400 -0.282 0.000 2.383 35 K HA 0.209 4.529 4.320 0.001 0.000 0.286 35 K C -0.388 176.005 176.600 -0.345 0.000 1.051 35 K CA 0.006 55.935 56.287 -0.597 0.000 0.974 35 K CB 0.941 32.944 32.500 -0.829 0.000 0.968 35 K HN 0.650 nan 8.250 nan 0.000 0.475 36 A N 3.458 126.120 122.820 -0.264 0.000 2.249 36 A HA 0.465 4.785 4.320 0.001 0.000 0.281 36 A C 1.222 178.705 177.584 -0.170 0.000 1.127 36 A CA 0.396 52.340 52.037 -0.156 0.000 0.833 36 A CB 0.243 19.192 19.000 -0.085 0.000 1.140 36 A HN 0.909 nan 8.150 nan 0.000 0.502 37 A N 0.147 122.900 122.820 -0.112 0.000 1.892 37 A HA -0.190 4.130 4.320 0.001 0.000 0.218 37 A C 1.312 178.829 177.584 -0.111 0.000 1.188 37 A CA 2.280 54.257 52.037 -0.100 0.000 0.631 37 A CB -0.978 17.983 19.000 -0.065 0.000 0.822 37 A HN 0.926 nan 8.150 nan 0.000 0.447 38 D N -1.497 118.841 120.400 -0.104 0.000 2.346 38 D HA 0.115 4.755 4.640 0.001 0.000 0.248 38 D C -0.000 176.216 176.300 -0.140 0.000 1.173 38 D CA 0.631 54.570 54.000 -0.101 0.000 0.878 38 D CB -0.725 40.032 40.800 -0.072 0.000 0.919 38 D HN 0.418 nan 8.370 nan 0.000 0.513 39 D N -1.080 119.200 120.400 -0.199 0.000 3.012 39 D HA -0.179 4.461 4.640 0.001 0.000 0.222 39 D C -0.524 175.566 176.300 -0.349 0.000 1.167 39 D CA 1.618 55.453 54.000 -0.276 0.000 0.854 39 D CB -1.177 39.507 40.800 -0.194 0.000 1.107 39 D HN 0.597 nan 8.370 nan 0.000 0.421 40 T N -3.728 110.641 114.554 -0.309 0.000 2.940 40 T HA 0.601 4.952 4.350 0.001 0.000 0.288 40 T C -0.091 174.415 174.700 -0.323 0.000 1.033 40 T CA -0.832 61.107 62.100 -0.268 0.000 1.033 40 T CB 1.037 69.847 68.868 -0.097 0.000 1.079 40 T HN 0.201 nan 8.240 nan 0.000 0.496 41 W N 1.472 122.729 121.300 -0.071 0.000 2.358 41 W HA 0.422 5.082 4.660 0.001 0.000 0.307 41 W C 0.627 177.194 176.519 0.081 0.000 1.203 41 W CA -0.608 56.712 57.345 -0.042 0.000 1.279 41 W CB 0.550 29.875 29.460 -0.224 0.000 1.264 41 W HN 0.642 nan 8.180 nan 0.000 0.474 42 E N 4.647 125.075 120.200 0.381 0.000 2.231 42 E HA 0.241 4.592 4.350 0.001 0.000 0.277 42 E C -2.148 174.738 176.600 0.478 0.000 0.999 42 E CA -2.094 54.509 56.400 0.338 0.000 0.827 42 E CB 1.075 30.895 29.700 0.201 0.000 1.101 42 E HN -0.040 nan 8.360 nan 0.000 0.393 43 P HA -0.060 nan 4.420 nan 0.000 0.263 43 P C -0.757 176.639 177.300 0.161 0.000 1.195 43 P CA 0.477 63.682 63.100 0.176 0.000 0.762 43 P CB 0.270 32.038 31.700 0.113 0.000 0.799 44 F N 3.563 123.469 119.950 -0.073 0.000 2.537 44 F HA 0.572 5.099 4.527 0.001 0.000 0.277 44 F C 0.273 176.048 175.800 -0.041 0.000 1.013 44 F CA 0.580 58.589 58.000 0.016 0.000 1.332 44 F CB 0.444 39.530 39.000 0.145 0.000 1.108 44 F HN 0.395 nan 8.300 nan 0.000 0.679 45 A N -0.416 122.336 122.820 -0.113 0.000 2.586 45 A HA 0.642 4.963 4.320 0.001 0.000 0.291 45 A C -1.151 176.312 177.584 -0.203 0.000 1.062 45 A CA 0.023 51.933 52.037 -0.212 0.000 0.666 45 A CB 0.516 19.388 19.000 -0.213 0.000 1.281 45 A HN 0.516 nan 8.150 nan 0.000 0.421 46 S N -0.862 114.700 115.700 -0.230 0.000 2.588 46 S HA 0.978 5.448 4.470 0.001 0.000 0.269 46 S C -0.228 174.214 174.600 -0.263 0.000 1.157 46 S CA -0.014 57.989 58.200 -0.329 0.000 0.824 46 S CB 1.182 64.067 63.200 -0.526 0.000 1.126 46 S HN 2.698 nan 8.310 nan 0.000 0.464 47 G N 0.287 108.915 108.800 -0.286 0.000 2.430 47 G HA2 0.567 4.527 3.960 0.001 0.000 0.300 47 G HA3 0.567 4.527 3.960 0.001 0.000 0.300 47 G C -2.345 172.445 174.900 -0.183 0.000 1.330 47 G CA -0.901 44.081 45.100 -0.197 0.000 0.813 47 G HN 0.732 nan 8.290 nan 0.000 0.487 48 K N 0.435 120.754 120.400 -0.135 0.000 2.316 48 K HA 0.616 4.936 4.320 0.001 0.000 0.251 48 K C 0.172 176.705 176.600 -0.113 0.000 0.934 48 K CA -0.616 55.603 56.287 -0.113 0.000 0.802 48 K CB 1.984 34.437 32.500 -0.080 0.000 1.171 48 K HN 0.798 nan 8.250 nan 0.000 0.426 49 T N -0.661 113.821 114.554 -0.120 0.000 2.926 49 T HA 0.090 4.441 4.350 0.001 0.000 0.307 49 T C 0.770 175.413 174.700 -0.095 0.000 1.059 49 T CA -0.666 61.355 62.100 -0.131 0.000 1.122 49 T CB 0.931 69.708 68.868 -0.153 0.000 0.972 49 T HN 0.563 nan 8.240 nan 0.000 0.545 50 S N 1.573 117.218 115.700 -0.092 0.000 2.607 50 S HA 0.272 4.743 4.470 0.001 0.000 0.272 50 S C 1.170 175.746 174.600 -0.040 0.000 1.166 50 S CA -0.860 57.309 58.200 -0.051 0.000 1.021 50 S CB 0.452 63.633 63.200 -0.031 0.000 1.113 50 S HN 0.719 nan 8.310 nan 0.000 0.531 51 E N 0.987 121.175 120.200 -0.019 0.000 2.204 51 E HA -0.075 4.276 4.350 0.001 0.000 0.195 51 E C 1.876 178.468 176.600 -0.012 0.000 0.990 51 E CA 1.437 57.831 56.400 -0.011 0.000 0.821 51 E CB -0.574 29.124 29.700 -0.002 0.000 0.750 51 E HN 0.747 nan 8.360 nan 0.000 0.477 52 S N -0.985 114.707 115.700 -0.013 0.000 2.597 52 S HA 0.323 4.793 4.470 0.001 0.000 0.224 52 S C 1.411 175.988 174.600 -0.038 0.000 0.955 52 S CA 0.336 58.529 58.200 -0.012 0.000 0.933 52 S CB 0.339 63.546 63.200 0.011 0.000 0.788 52 S HN 0.263 nan 8.310 nan 0.000 0.488 53 G N 0.666 109.427 108.800 -0.064 0.000 2.153 53 G HA2 -0.244 3.716 3.960 0.001 0.000 0.252 53 G HA3 -0.244 3.716 3.960 0.001 0.000 0.252 53 G C -0.312 174.507 174.900 -0.134 0.000 0.994 53 G CA 0.233 45.272 45.100 -0.102 0.000 0.698 53 G HN 0.624 nan 8.290 nan 0.000 0.521 54 E N -1.014 119.091 120.200 -0.157 0.000 2.202 54 E HA 0.699 5.050 4.350 0.001 0.000 0.272 54 E C -0.757 175.617 176.600 -0.377 0.000 0.951 54 E CA -1.060 55.172 56.400 -0.279 0.000 0.813 54 E CB 2.129 31.627 29.700 -0.338 0.000 1.151 54 E HN 0.174 nan 8.360 nan 0.000 0.398 55 L N 2.841 123.794 121.223 -0.450 0.000 2.372 55 L HA 0.374 4.715 4.340 0.001 0.000 0.273 55 L C -1.587 175.033 176.870 -0.417 0.000 0.989 55 L CA -0.212 54.412 54.840 -0.360 0.000 0.841 55 L CB 0.684 42.612 42.059 -0.219 0.000 1.225 55 L HN 0.595 nan 8.230 nan 0.000 0.414 56 H N 2.555 121.584 119.070 -0.067 0.000 2.737 56 H HA 0.733 5.289 4.556 0.001 0.000 0.358 56 H C 0.788 176.073 175.328 -0.073 0.000 1.187 56 H CA -0.369 55.639 56.048 -0.065 0.000 1.221 56 H CB 1.779 31.509 29.762 -0.052 0.000 1.799 56 H HN 0.750 nan 8.280 nan 0.000 0.568 57 G N 0.331 109.177 108.800 0.077 0.000 2.160 57 G HA2 -0.283 3.677 3.960 0.001 0.000 0.251 57 G HA3 -0.283 3.677 3.960 0.001 0.000 0.251 57 G C 0.760 175.629 174.900 -0.052 0.000 1.008 57 G CA 0.593 45.694 45.100 0.002 0.000 0.724 57 G HN 0.510 nan 8.290 nan 0.000 0.514 58 L N -1.202 119.976 121.223 -0.075 0.000 2.056 58 L HA 0.184 4.525 4.340 0.001 0.000 0.207 58 L C 1.748 178.537 176.870 -0.136 0.000 1.078 58 L CA 2.000 56.774 54.840 -0.110 0.000 0.749 58 L CB -0.046 41.950 42.059 -0.104 0.000 0.901 58 L HN 0.464 nan 8.230 nan 0.000 0.433 59 T N -2.298 112.186 114.554 -0.116 0.000 2.671 59 T HA 0.421 4.772 4.350 0.001 0.000 0.300 59 T C -0.862 173.817 174.700 -0.035 0.000 1.238 59 T CA -0.271 61.773 62.100 -0.093 0.000 1.020 59 T CB 1.681 70.552 68.868 0.004 0.000 1.503 59 T HN 0.179 nan 8.240 nan 0.000 0.497 60 T N -0.860 113.716 114.554 0.036 0.000 2.926 60 T HA 0.531 4.881 4.350 0.001 0.000 0.289 60 T C 0.907 175.697 174.700 0.150 0.000 1.054 60 T CA -0.686 61.452 62.100 0.063 0.000 1.015 60 T CB 1.720 70.618 68.868 0.050 0.000 1.167 60 T HN 0.574 nan 8.240 nan 0.000 0.526 61 E N 0.273 120.557 120.200 0.140 0.000 2.153 61 E HA -0.211 4.140 4.350 0.001 0.000 0.194 61 E C 1.771 178.484 176.600 0.189 0.000 0.988 61 E CA 1.594 58.109 56.400 0.191 0.000 0.811 61 E CB 0.044 29.822 29.700 0.131 0.000 0.746 61 E HN 0.909 nan 8.360 nan 0.000 0.466 62 E N 0.215 120.499 120.200 0.140 0.000 2.072 62 E HA -0.181 4.169 4.350 0.001 0.000 0.191 62 E C 1.704 178.402 176.600 0.164 0.000 0.985 62 E CA 1.050 57.524 56.400 0.124 0.000 0.801 62 E CB 0.050 29.800 29.700 0.084 0.000 0.750 62 E HN 0.016 nan 8.360 nan 0.000 0.452 63 E N -0.006 120.316 120.200 0.203 0.000 2.299 63 E HA -0.039 4.312 4.350 0.001 0.000 0.193 63 E C -0.008 176.879 176.600 0.478 0.000 0.998 63 E CA 0.166 56.728 56.400 0.272 0.000 0.851 63 E CB -0.124 29.689 29.700 0.188 0.000 0.795 63 E HN 0.239 nan 8.360 nan 0.000 0.492 64 F N 2.907 123.015 119.950 0.263 0.000 2.661 64 F HA 0.086 4.613 4.527 0.000 0.000 0.356 64 F C 0.414 176.307 175.800 0.156 0.000 1.244 64 F CA -1.329 56.805 58.000 0.224 0.000 1.290 64 F CB -0.668 38.409 39.000 0.127 0.000 1.677 64 F HN -0.335 nan 8.300 nan 0.000 0.649 65 V N 0.864 120.874 119.914 0.160 0.000 3.336 65 V HA 0.325 4.446 4.120 0.001 0.000 0.304 65 V C 0.574 176.629 176.094 -0.064 0.000 1.073 65 V CA -1.147 61.174 62.300 0.035 0.000 1.074 65 V CB 0.597 32.470 31.823 0.084 0.000 1.161 65 V HN 0.493 nan 8.190 nan 0.000 0.460 66 E N 0.212 120.376 120.200 -0.061 0.000 2.437 66 E HA 0.462 4.812 4.350 0.001 0.000 0.263 66 E C 0.206 176.766 176.600 -0.066 0.000 1.030 66 E CA 1.031 57.391 56.400 -0.067 0.000 0.934 66 E CB 0.302 29.976 29.700 -0.043 0.000 0.943 66 E HN 1.273 nan 8.360 nan 0.000 0.444 67 G N 2.321 111.073 108.800 -0.080 0.000 2.315 67 G HA2 0.214 4.174 3.960 0.001 0.000 0.294 67 G HA3 0.214 4.174 3.960 0.001 0.000 0.294 67 G C -1.431 173.308 174.900 -0.268 0.000 1.300 67 G CA -0.953 43.999 45.100 -0.245 0.000 0.843 67 G HN 0.487 nan 8.290 nan 0.000 0.527 68 I N 0.837 121.175 120.570 -0.386 0.000 2.339 68 I HA 0.466 4.637 4.170 0.001 0.000 0.290 68 I C -0.887 175.026 176.117 -0.340 0.000 0.994 68 I CA -0.615 60.532 61.300 -0.256 0.000 1.191 68 I CB 1.288 39.202 38.000 -0.145 0.000 1.343 68 I HN 0.394 nan 8.210 nan 0.000 0.458 69 Y N 4.766 124.854 120.300 -0.354 0.000 2.509 69 Y HA 0.497 5.047 4.550 0.000 0.000 0.341 69 Y C -0.031 175.706 175.900 -0.273 0.000 1.038 69 Y CA -0.840 57.071 58.100 -0.316 0.000 1.089 69 Y CB 1.965 40.020 38.460 -0.674 0.000 1.241 69 Y HN 0.387 nan 8.280 nan 0.000 0.468 70 K N 1.548 121.926 120.400 -0.037 0.000 2.463 70 K HA 0.669 4.989 4.320 0.001 0.000 0.255 70 K C -2.122 174.504 176.600 0.044 0.000 0.942 70 K CA -0.553 55.620 56.287 -0.190 0.000 0.814 70 K CB 1.229 33.216 32.500 -0.856 0.000 1.122 70 K HN 0.507 nan 8.250 nan 0.000 0.425 71 V N 4.534 124.514 119.914 0.110 0.000 2.333 71 V HA 0.227 4.348 4.120 0.001 0.000 0.274 71 V C -0.337 175.781 176.094 0.040 0.000 1.028 71 V CA -0.544 61.820 62.300 0.106 0.000 0.851 71 V CB 1.000 32.913 31.823 0.150 0.000 1.000 71 V HN 0.816 nan 8.190 nan 0.000 0.456 72 E N 5.753 125.974 120.200 0.035 0.000 2.133 72 E HA 0.529 4.879 4.350 0.001 0.000 0.274 72 E C -1.216 175.372 176.600 -0.020 0.000 0.930 72 E CA -0.654 55.720 56.400 -0.043 0.000 0.770 72 E CB 1.353 30.990 29.700 -0.105 0.000 1.104 72 E HN 0.642 nan 8.360 nan 0.000 0.403 73 I N 3.977 124.517 120.570 -0.050 0.000 2.339 73 I HA 0.141 4.311 4.170 0.001 0.000 0.290 73 I C -0.391 175.724 176.117 -0.004 0.000 0.994 73 I CA -0.770 60.499 61.300 -0.052 0.000 1.191 73 I CB 1.436 39.364 38.000 -0.120 0.000 1.343 73 I HN 0.413 nan 8.210 nan 0.000 0.458 74 D N 5.562 125.980 120.400 0.029 0.000 2.508 74 D HA 0.027 4.667 4.640 0.001 0.000 0.224 74 D C 1.525 177.862 176.300 0.062 0.000 1.171 74 D CA 0.118 54.167 54.000 0.081 0.000 1.006 74 D CB 0.695 41.554 40.800 0.099 0.000 1.073 74 D HN 0.640 nan 8.370 nan 0.000 0.513 75 T N -1.454 113.146 114.554 0.077 0.000 2.904 75 T HA -0.140 4.210 4.350 0.001 0.000 0.267 75 T C 1.727 176.560 174.700 0.223 0.000 1.059 75 T CA 0.497 62.656 62.100 0.098 0.000 1.137 75 T CB 0.326 69.287 68.868 0.154 0.000 0.879 75 T HN 0.191 nan 8.240 nan 0.000 0.467 76 K N 1.179 121.707 120.400 0.214 0.000 2.002 76 K HA -0.097 4.224 4.320 0.001 0.000 0.209 76 K C 2.576 179.279 176.600 0.172 0.000 1.048 76 K CA 1.583 58.000 56.287 0.216 0.000 0.930 76 K CB -0.380 32.193 32.500 0.123 0.000 0.714 76 K HN 0.323 nan 8.250 nan 0.000 0.438 77 S N 0.069 115.840 115.700 0.118 0.000 2.370 77 S HA -0.190 4.281 4.470 0.001 0.000 0.226 77 S C 1.597 176.229 174.600 0.052 0.000 1.033 77 S CA 1.409 59.656 58.200 0.079 0.000 1.011 77 S CB -0.500 62.742 63.200 0.070 0.000 0.852 77 S HN 0.428 nan 8.310 nan 0.000 0.457 78 Y N 0.816 121.056 120.300 -0.100 0.000 2.097 78 Y HA -0.225 4.326 4.550 0.001 0.000 0.282 78 Y C 1.900 177.646 175.900 -0.258 0.000 1.152 78 Y CA 1.543 59.495 58.100 -0.247 0.000 1.136 78 Y CB -0.586 37.619 38.460 -0.426 0.000 0.975 78 Y HN 0.286 nan 8.280 nan 0.000 0.498 79 W N 0.641 121.959 121.300 0.030 0.000 2.388 79 W HA -0.082 4.579 4.660 0.001 0.000 0.294 79 W C 2.446 178.918 176.519 -0.079 0.000 1.212 79 W CA 1.209 58.519 57.345 -0.060 0.000 1.271 79 W CB -0.219 29.271 29.460 0.050 0.000 1.126 79 W HN -0.095 nan 8.180 nan 0.000 0.535 80 K N 0.176 120.677 120.400 0.167 0.000 2.097 80 K HA -0.137 4.183 4.320 0.001 0.000 0.206 80 K C 2.165 178.779 176.600 0.023 0.000 1.049 80 K CA 1.422 57.763 56.287 0.091 0.000 0.933 80 K CB -0.472 32.073 32.500 0.075 0.000 0.717 80 K HN 0.099 nan 8.250 nan 0.000 0.442 81 A N 0.315 123.110 122.820 -0.041 0.000 2.172 81 A HA -0.070 4.251 4.320 0.001 0.000 0.216 81 A C 1.633 179.157 177.584 -0.101 0.000 1.154 81 A CA 1.085 53.076 52.037 -0.077 0.000 0.701 81 A CB -0.097 18.839 19.000 -0.106 0.000 0.789 81 A HN 0.119 nan 8.150 nan 0.000 0.465 82 L N -1.879 119.281 121.223 -0.105 0.000 2.585 82 L HA 0.319 4.659 4.340 0.001 0.000 0.226 82 L C 1.631 178.519 176.870 0.029 0.000 1.113 82 L CA 1.189 55.992 54.840 -0.061 0.000 0.876 82 L CB 0.195 42.211 42.059 -0.072 0.000 1.072 82 L HN 0.528 nan 8.230 nan 0.000 0.468 83 G N -0.164 108.663 108.800 0.045 0.000 2.141 83 G HA2 -0.242 3.718 3.960 0.001 0.000 0.231 83 G HA3 -0.242 3.718 3.960 0.001 0.000 0.231 83 G C 0.205 175.151 174.900 0.076 0.000 0.984 83 G CA -0.030 45.101 45.100 0.052 0.000 0.660 83 G HN 0.223 nan 8.290 nan 0.000 0.525 84 I N 1.015 121.658 120.570 0.122 0.000 2.460 84 I HA 0.564 4.734 4.170 0.001 0.000 0.298 84 I C 0.424 176.610 176.117 0.115 0.000 0.989 84 I CA -0.749 60.620 61.300 0.115 0.000 1.173 84 I CB 2.117 40.195 38.000 0.130 0.000 1.338 84 I HN 0.058 nan 8.210 nan 0.000 0.456 85 S N 7.112 122.853 115.700 0.068 0.000 2.423 85 S HA 0.495 4.965 4.470 0.001 0.000 0.317 85 S C -2.202 172.383 174.600 -0.025 0.000 1.065 85 S CA -1.349 56.880 58.200 0.048 0.000 1.111 85 S CB 0.379 63.609 63.200 0.051 0.000 0.968 85 S HN 0.360 nan 8.310 nan 0.000 0.474 86 P HA 0.283 nan 4.420 nan 0.000 0.280 86 P C 0.461 177.563 177.300 -0.331 0.000 1.272 86 P CA -0.689 62.248 63.100 -0.271 0.000 0.819 86 P CB 0.649 32.314 31.700 -0.059 0.000 1.122 87 F N 0.545 120.018 119.950 -0.796 0.000 2.149 87 F HA 0.012 4.540 4.527 0.001 0.000 0.294 87 F C 0.966 176.496 175.800 -0.450 0.000 1.095 87 F CA 1.045 58.618 58.000 -0.711 0.000 1.276 87 F CB -0.769 37.647 39.000 -0.973 0.000 1.023 87 F HN 0.299 nan 8.300 nan 0.000 0.480 88 H N 0.409 119.431 119.070 -0.079 0.000 2.511 88 H HA 0.161 4.717 4.556 0.001 0.000 0.346 88 H C 1.253 176.493 175.328 -0.146 0.000 1.128 88 H CA -0.165 55.815 56.048 -0.114 0.000 1.342 88 H CB 0.736 30.596 29.762 0.164 0.000 1.470 88 H HN 0.038 nan 8.280 nan 0.000 0.546 89 E N 1.441 121.540 120.200 -0.169 0.000 2.107 89 E HA -0.062 4.288 4.350 0.001 0.000 0.191 89 E C -0.051 176.443 176.600 -0.176 0.000 0.982 89 E CA 1.164 57.422 56.400 -0.237 0.000 0.809 89 E CB 0.060 29.502 29.700 -0.430 0.000 0.756 89 E HN 0.796 nan 8.360 nan 0.000 0.459 90 H N -3.293 115.812 119.070 0.058 0.000 2.904 90 H HA 0.639 5.196 4.556 0.001 0.000 0.290 90 H C -1.381 173.877 175.328 -0.117 0.000 1.437 90 H CA -0.685 55.355 56.048 -0.013 0.000 1.147 90 H CB 0.595 30.341 29.762 -0.027 0.000 1.824 90 H HN -0.008 nan 8.280 nan 0.000 0.505 91 A N 0.753 123.527 122.820 -0.077 0.000 2.304 91 A HA 0.700 5.020 4.320 0.001 0.000 0.323 91 A C -1.043 176.488 177.584 -0.089 0.000 1.195 91 A CA -0.763 51.011 52.037 -0.439 0.000 0.826 91 A CB 0.615 19.023 19.000 -0.987 0.000 1.184 91 A HN 0.598 nan 8.150 nan 0.000 0.496 92 E N 0.930 121.144 120.200 0.023 0.000 2.222 92 E HA 0.585 4.936 4.350 0.001 0.000 0.267 92 E C -1.177 175.470 176.600 0.079 0.000 0.884 92 E CA -0.761 55.662 56.400 0.038 0.000 0.764 92 E CB 1.871 31.600 29.700 0.049 0.000 1.169 92 E HN 0.213 nan 8.360 nan 0.000 0.413 93 V N 2.638 122.605 119.914 0.089 0.000 2.407 93 V HA 0.443 4.563 4.120 0.001 0.000 0.291 93 V C -0.747 175.498 176.094 0.253 0.000 1.018 93 V CA -0.844 61.556 62.300 0.167 0.000 0.842 93 V CB 1.669 33.584 31.823 0.153 0.000 0.996 93 V HN 0.530 nan 8.190 nan 0.000 0.426 94 V N 6.753 126.819 119.914 0.253 0.000 2.448 94 V HA 0.745 4.865 4.120 0.001 0.000 0.295 94 V C -0.519 175.784 176.094 0.348 0.000 1.025 94 V CA -0.508 61.929 62.300 0.229 0.000 0.859 94 V CB 1.315 33.236 31.823 0.163 0.000 0.988 94 V HN 0.828 nan 8.190 nan 0.000 0.431 95 F N 1.034 121.061 119.950 0.129 0.000 2.693 95 F HA 0.719 5.247 4.527 0.001 0.000 0.309 95 F C -0.483 175.381 175.800 0.105 0.000 1.129 95 F CA -0.908 57.151 58.000 0.099 0.000 0.948 95 F CB 1.291 40.328 39.000 0.062 0.000 1.315 95 F HN 0.234 nan 8.300 nan 0.000 0.447 96 T N 2.060 116.711 114.554 0.161 0.000 2.806 96 T HA 0.737 5.087 4.350 0.001 0.000 0.290 96 T C -0.215 174.574 174.700 0.147 0.000 0.966 96 T CA -0.001 62.135 62.100 0.060 0.000 1.060 96 T CB 1.057 69.969 68.868 0.074 0.000 0.927 96 T HN 0.932 nan 8.240 nan 0.000 0.485 97 A N 3.239 126.062 122.820 0.004 0.000 2.380 97 A HA 0.682 5.002 4.320 0.001 0.000 0.315 97 A C 0.529 178.079 177.584 -0.056 0.000 1.101 97 A CA -0.906 51.085 52.037 -0.077 0.000 0.771 97 A CB 0.531 19.220 19.000 -0.519 0.000 1.287 97 A HN 0.835 nan 8.150 nan 0.000 0.436 98 N N 0.791 119.541 118.700 0.082 0.000 2.708 98 N HA -0.184 4.556 4.740 0.001 0.000 0.249 98 N C 0.195 175.723 175.510 0.031 0.000 1.097 98 N CA 1.282 54.361 53.050 0.049 0.000 0.710 98 N CB -0.739 37.689 38.487 -0.099 0.000 1.032 98 N HN 0.905 nan 8.380 nan 0.000 0.551 99 D N -0.835 119.598 120.400 0.055 0.000 2.378 99 D HA -0.026 4.614 4.640 0.001 0.000 0.227 99 D C 0.168 176.488 176.300 0.033 0.000 1.012 99 D CA 0.496 54.516 54.000 0.033 0.000 0.905 99 D CB -0.110 40.712 40.800 0.036 0.000 0.895 99 D HN 0.251 nan 8.370 nan 0.000 0.532 100 S N -0.336 115.389 115.700 0.042 0.000 2.794 100 S HA 0.574 5.044 4.470 0.001 0.000 0.244 100 S C 0.467 175.084 174.600 0.029 0.000 1.045 100 S CA -0.418 57.802 58.200 0.032 0.000 1.114 100 S CB 0.905 64.126 63.200 0.034 0.000 1.085 100 S HN 0.643 nan 8.310 nan 0.000 0.488 101 G N 2.689 111.506 108.800 0.028 0.000 2.690 101 G HA2 -0.034 3.926 3.960 0.001 0.000 0.686 101 G HA3 -0.034 3.926 3.960 0.001 0.000 0.686 101 G C -3.439 171.486 174.900 0.041 0.000 1.277 101 G CA -1.258 43.858 45.100 0.028 0.000 0.799 101 G HN 0.174 nan 8.290 nan 0.000 0.613 102 P HA 0.338 nan 4.420 nan 0.000 0.268 102 P C -0.148 177.192 177.300 0.066 0.000 1.204 102 P CA 0.194 63.342 63.100 0.078 0.000 0.768 102 P CB 0.796 32.550 31.700 0.089 0.000 0.842 103 R N 2.293 122.850 120.500 0.095 0.000 2.905 103 R HA 0.494 4.835 4.340 0.001 0.000 0.260 103 R C 0.219 176.482 176.300 -0.062 0.000 1.086 103 R CA -0.984 55.058 56.100 -0.097 0.000 0.978 103 R CB 1.651 31.719 30.300 -0.386 0.000 1.215 103 R HN 0.491 nan 8.270 nan 0.000 0.480 104 R N 1.294 121.692 120.500 -0.171 0.000 2.295 104 R HA 0.404 4.745 4.340 0.001 0.000 0.324 104 R C -0.813 175.365 176.300 -0.204 0.000 0.968 104 R CA -0.519 55.551 56.100 -0.049 0.000 0.837 104 R CB 0.837 31.124 30.300 -0.022 0.000 1.133 104 R HN 0.461 nan 8.270 nan 0.000 0.450 105 Y N 0.548 120.885 120.300 0.061 0.000 2.352 105 Y HA 0.262 4.812 4.550 0.001 0.000 0.339 105 Y C 0.400 176.269 175.900 -0.051 0.000 0.992 105 Y CA -0.478 57.619 58.100 -0.005 0.000 1.100 105 Y CB 2.436 40.901 38.460 0.009 0.000 1.192 105 Y HN 0.402 nan 8.280 nan 0.000 0.458 106 T N 5.317 119.902 114.554 0.051 0.000 2.770 106 T HA 0.456 4.807 4.350 0.001 0.000 0.283 106 T C -0.466 174.220 174.700 -0.024 0.000 0.988 106 T CA -0.525 61.579 62.100 0.007 0.000 0.957 106 T CB 0.305 69.168 68.868 -0.008 0.000 0.930 106 T HN 0.257 nan 8.240 nan 0.000 0.443 107 I N 3.501 124.044 120.570 -0.046 0.000 2.312 107 I HA 0.527 4.698 4.170 0.001 0.000 0.290 107 I C 0.501 176.587 176.117 -0.052 0.000 1.008 107 I CA -0.870 60.387 61.300 -0.071 0.000 1.226 107 I CB 0.501 38.453 38.000 -0.081 0.000 1.371 107 I HN 0.639 nan 8.210 nan 0.000 0.468 108 A N 5.727 128.524 122.820 -0.038 0.000 2.324 108 A HA 0.914 5.234 4.320 0.001 0.000 0.330 108 A C -0.312 177.263 177.584 -0.016 0.000 1.165 108 A CA -0.497 51.521 52.037 -0.031 0.000 0.813 108 A CB 1.368 20.357 19.000 -0.019 0.000 1.197 108 A HN 0.799 nan 8.150 nan 0.000 0.484 109 A N 1.376 124.181 122.820 -0.024 0.000 2.393 109 A HA 0.670 4.990 4.320 0.001 0.000 0.306 109 A C -1.289 176.303 177.584 0.014 0.000 1.050 109 A CA -0.429 51.609 52.037 0.002 0.000 0.724 109 A CB 1.185 20.156 19.000 -0.048 0.000 1.248 109 A HN 1.577 nan 8.150 nan 0.000 0.424 110 L N 3.258 124.526 121.223 0.075 0.000 2.319 110 L HA 0.691 5.032 4.340 0.001 0.000 0.281 110 L C -1.259 175.716 176.870 0.175 0.000 1.005 110 L CA -0.236 54.661 54.840 0.094 0.000 0.828 110 L CB 0.893 43.005 42.059 0.088 0.000 1.227 110 L HN 0.613 nan 8.230 nan 0.000 0.415 111 L N 4.313 125.663 121.223 0.211 0.000 2.317 111 L HA 0.725 5.065 4.340 0.001 0.000 0.281 111 L C -0.010 177.198 176.870 0.563 0.000 1.024 111 L CA -0.395 54.685 54.840 0.400 0.000 0.810 111 L CB 1.737 44.024 42.059 0.380 0.000 1.240 111 L HN 0.629 nan 8.230 nan 0.000 0.427 112 S N 1.471 117.449 115.700 0.463 0.000 2.627 112 S HA 0.454 4.924 4.470 0.001 0.000 0.283 112 S C -2.093 172.384 174.600 -0.206 0.000 1.127 112 S CA -0.927 57.363 58.200 0.149 0.000 0.863 112 S CB 2.414 65.670 63.200 0.094 0.000 1.121 112 S HN 0.353 nan 8.310 nan 0.000 0.479 113 P HA -0.052 nan 4.420 nan 0.000 0.215 113 P C 0.128 177.195 177.300 -0.390 0.000 1.153 113 P CA 1.426 64.015 63.100 -0.851 0.000 0.853 113 P CB 0.054 31.401 31.700 -0.589 0.000 0.788 114 Y N -1.868 118.370 120.300 -0.103 0.000 2.636 114 Y HA 0.462 5.013 4.550 0.001 0.000 0.260 114 Y C 0.648 176.621 175.900 0.121 0.000 1.177 114 Y CA -0.062 58.025 58.100 -0.022 0.000 1.209 114 Y CB 0.584 38.946 38.460 -0.164 0.000 1.166 114 Y HN -0.162 nan 8.280 nan 0.000 0.531 115 S N 0.072 115.946 115.700 0.289 0.000 2.537 115 S HA 0.627 5.098 4.470 0.001 0.000 0.271 115 S C -1.854 172.873 174.600 0.211 0.000 1.148 115 S CA -0.534 57.789 58.200 0.206 0.000 0.868 115 S CB 0.776 64.036 63.200 0.101 0.000 1.115 115 S HN 0.188 nan 8.310 nan 0.000 0.461 116 Y N 0.320 120.641 120.300 0.035 0.000 2.571 116 Y HA 0.832 5.382 4.550 0.001 0.000 0.341 116 Y C -0.712 175.191 175.900 0.005 0.000 1.076 116 Y CA -0.847 57.265 58.100 0.021 0.000 1.029 116 Y CB 1.068 39.520 38.460 -0.014 0.000 1.308 116 Y HN 0.653 nan 8.280 nan 0.000 0.461 117 S N 1.178 117.010 115.700 0.219 0.000 2.542 117 S HA 0.811 5.282 4.470 0.001 0.000 0.293 117 S C -1.156 173.556 174.600 0.187 0.000 1.089 117 S CA -0.489 57.784 58.200 0.123 0.000 0.961 117 S CB 2.008 65.242 63.200 0.057 0.000 1.062 117 S HN 1.108 nan 8.310 nan 0.000 0.483 118 T N 1.600 116.241 114.554 0.145 0.000 2.886 118 T HA 0.733 5.084 4.350 0.001 0.000 0.292 118 T C -1.153 173.580 174.700 0.056 0.000 1.012 118 T CA -0.214 61.951 62.100 0.109 0.000 0.982 118 T CB 1.521 70.473 68.868 0.141 0.000 1.018 118 T HN 0.842 nan 8.240 nan 0.000 0.451 119 T N 2.698 117.267 114.554 0.026 0.000 2.906 119 T HA 0.815 5.165 4.350 0.001 0.000 0.295 119 T C -0.909 173.779 174.700 -0.019 0.000 1.061 119 T CA -0.750 61.355 62.100 0.007 0.000 1.000 119 T CB 1.702 70.574 68.868 0.007 0.000 1.103 119 T HN 0.863 nan 8.240 nan 0.000 0.486 120 A N 1.506 124.310 122.820 -0.027 0.000 2.342 120 A HA 0.803 5.123 4.320 0.001 0.000 0.323 120 A C -0.873 176.694 177.584 -0.029 0.000 1.125 120 A CA -0.681 51.327 52.037 -0.049 0.000 0.785 120 A CB 1.078 20.032 19.000 -0.076 0.000 1.221 120 A HN 0.669 nan 8.150 nan 0.000 0.463 121 V N 3.302 123.197 119.914 -0.032 0.000 2.378 121 V HA 0.412 4.532 4.120 0.001 0.000 0.288 121 V C -0.866 175.184 176.094 -0.073 0.000 1.016 121 V CA -0.194 62.082 62.300 -0.039 0.000 0.840 121 V CB 1.027 32.832 31.823 -0.030 0.000 0.994 121 V HN 0.710 nan 8.190 nan 0.000 0.431 122 I N 3.873 124.381 120.570 -0.105 0.000 2.404 122 I HA 0.579 4.750 4.170 0.001 0.000 0.293 122 I C 0.377 176.395 176.117 -0.166 0.000 0.992 122 I CA 0.327 61.498 61.300 -0.215 0.000 1.149 122 I CB 2.149 40.003 38.000 -0.243 0.000 1.315 122 I HN 0.546 nan 8.210 nan 0.000 0.446 123 T N 4.746 119.187 114.554 -0.189 0.000 2.841 123 T HA 0.315 4.665 4.350 0.001 0.000 0.283 123 T C -0.395 174.232 174.700 -0.121 0.000 1.000 123 T CA -0.685 61.345 62.100 -0.118 0.000 0.977 123 T CB 1.220 70.041 68.868 -0.078 0.000 0.979 123 T HN 0.429 nan 8.240 nan 0.000 0.446 124 N N 3.661 122.314 118.700 -0.078 0.000 2.422 124 N HA 0.301 5.042 4.740 0.001 0.000 0.264 124 N C -2.090 173.399 175.510 -0.034 0.000 1.063 124 N CA -1.473 51.543 53.050 -0.056 0.000 0.959 124 N CB 0.459 38.922 38.487 -0.040 0.000 1.087 124 N HN 0.283 nan 8.380 nan 0.000 0.483 125 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 31.708 31.700 0.014 0.000 0.726