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 3cfq_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 0.000 175.015 174.990 0.042 0.000 1.270 10 C CA 0.000 59.046 59.018 0.046 0.000 1.963 10 C CB 0.000 27.794 27.740 0.090 0.000 2.134 11 P HA 0.140 nan 4.420 nan 0.000 0.226 11 P C -0.037 177.271 177.300 0.013 0.000 1.161 11 P CA 0.538 63.695 63.100 0.095 0.000 0.804 11 P CB 0.419 32.249 31.700 0.217 0.000 0.829 12 L N 0.488 121.600 121.223 -0.184 0.000 2.404 12 L HA 0.486 4.829 4.340 0.004 0.000 0.272 12 L C -0.969 175.807 176.870 -0.155 0.000 0.980 12 L CA -0.702 54.001 54.840 -0.229 0.000 0.836 12 L CB 1.319 43.017 42.059 -0.602 0.000 1.238 12 L HN -0.226 nan 8.230 nan 0.000 0.408 13 M N 5.040 124.570 119.600 -0.117 0.000 2.591 13 M HA 0.705 5.188 4.480 0.004 0.000 0.306 13 M C -1.259 174.933 176.300 -0.180 0.000 1.190 13 M CA -1.056 54.124 55.300 -0.200 0.000 0.889 13 M CB 2.377 34.839 32.600 -0.229 0.000 1.728 13 M HN 0.218 nan 8.290 nan 0.000 0.458 14 V N 1.623 121.399 119.914 -0.230 0.000 2.588 14 V HA 0.525 4.648 4.120 0.004 0.000 0.304 14 V C -0.676 175.306 176.094 -0.186 0.000 1.042 14 V CA -0.732 61.465 62.300 -0.171 0.000 0.877 14 V CB 2.158 33.896 31.823 -0.142 0.000 0.996 14 V HN 0.801 nan 8.190 nan 0.000 0.425 15 K N 3.197 123.515 120.400 -0.137 0.000 2.345 15 K HA 0.831 5.153 4.320 0.004 0.000 0.255 15 K C -1.694 174.843 176.600 -0.106 0.000 0.934 15 K CA -0.480 55.737 56.287 -0.115 0.000 0.801 15 K CB 2.120 34.570 32.500 -0.082 0.000 1.137 15 K HN 0.513 nan 8.250 nan 0.000 0.424 16 V N 5.309 125.150 119.914 -0.122 0.000 2.588 16 V HA 0.493 4.615 4.120 0.004 0.000 0.304 16 V C -0.554 175.460 176.094 -0.134 0.000 1.042 16 V CA -0.945 61.267 62.300 -0.147 0.000 0.877 16 V CB 1.588 33.271 31.823 -0.234 0.000 0.996 16 V HN 0.699 nan 8.190 nan 0.000 0.425 17 L N 2.752 123.918 121.223 -0.095 0.000 2.333 17 L HA 0.648 4.991 4.340 0.004 0.000 0.269 17 L C -0.736 176.114 176.870 -0.034 0.000 1.010 17 L CA -0.586 54.223 54.840 -0.053 0.000 0.818 17 L CB 2.237 44.294 42.059 -0.003 0.000 1.306 17 L HN 0.589 nan 8.230 nan 0.000 0.430 18 D N 1.081 121.489 120.400 0.014 0.000 2.329 18 D HA 0.345 4.988 4.640 0.004 0.000 0.232 18 D C 0.356 176.769 176.300 0.188 0.000 1.088 18 D CA -0.298 53.775 54.000 0.122 0.000 0.835 18 D CB 2.230 43.112 40.800 0.137 0.000 1.078 18 D HN 0.609 nan 8.370 nan 0.000 0.495 19 A N 3.347 126.323 122.820 0.259 0.000 2.169 19 A HA 0.035 4.358 4.320 0.004 0.000 0.212 19 A C 1.868 179.573 177.584 0.201 0.000 1.153 19 A CA 0.412 52.570 52.037 0.201 0.000 0.756 19 A CB 0.181 19.294 19.000 0.188 0.000 0.813 19 A HN 0.483 nan 8.150 nan 0.000 0.471 20 V N -0.655 119.433 119.914 0.290 0.000 2.500 20 V HA -0.059 4.064 4.120 0.004 0.000 0.243 20 V C 2.381 178.584 176.094 0.182 0.000 1.039 20 V CA 1.709 64.151 62.300 0.236 0.000 1.053 20 V CB -0.497 31.520 31.823 0.323 0.000 0.695 20 V HN 0.502 nan 8.190 nan 0.000 0.463 21 R N -0.152 120.465 120.500 0.195 0.000 2.290 21 R HA 0.268 4.611 4.340 0.004 0.000 0.197 21 R C 1.375 177.734 176.300 0.098 0.000 0.913 21 R CA 0.621 56.801 56.100 0.134 0.000 1.040 21 R CB 0.327 30.707 30.300 0.133 0.000 0.992 21 R HN 0.539 nan 8.270 nan 0.000 0.500 22 G N 1.810 110.671 108.800 0.101 0.000 2.314 22 G HA2 -0.287 3.676 3.960 0.004 0.000 0.292 22 G HA3 -0.287 3.676 3.960 0.004 0.000 0.292 22 G C -0.202 174.733 174.900 0.058 0.000 1.059 22 G CA 0.607 45.750 45.100 0.072 0.000 0.982 22 G HN 0.441 nan 8.290 nan 0.000 0.505 23 S N -1.242 114.495 115.700 0.061 0.000 2.607 23 S HA 0.884 5.356 4.470 0.004 0.000 0.273 23 S C -2.960 171.655 174.600 0.025 0.000 1.148 23 S CA -1.149 57.076 58.200 0.043 0.000 0.833 23 S CB 3.140 66.369 63.200 0.049 0.000 1.130 23 S HN 0.235 nan 8.310 nan 0.000 0.470 24 P HA 0.241 nan 4.420 nan 0.000 0.266 24 P C -0.632 176.640 177.300 -0.046 0.000 1.195 24 P CA 0.094 63.178 63.100 -0.026 0.000 0.768 24 P CB 0.169 31.857 31.700 -0.020 0.000 0.838 25 A N 4.937 127.670 122.820 -0.145 0.000 2.376 25 A HA 0.381 4.703 4.320 0.004 0.000 0.298 25 A C 0.424 177.876 177.584 -0.219 0.000 1.271 25 A CA -0.508 51.344 52.037 -0.308 0.000 0.926 25 A CB -0.843 17.719 19.000 -0.730 0.000 1.141 25 A HN 0.457 nan 8.150 nan 0.000 0.539 26 I N 1.961 122.515 120.570 -0.027 0.000 2.440 26 I HA 0.229 4.401 4.170 0.004 0.000 0.294 26 I C 0.928 177.069 176.117 0.041 0.000 0.995 26 I CA -0.369 60.933 61.300 0.002 0.000 1.306 26 I CB 0.992 39.011 38.000 0.031 0.000 1.407 26 I HN 0.805 nan 8.210 nan 0.000 0.501 27 N N 2.797 121.496 118.700 -0.002 0.000 2.747 27 N HA -0.154 4.589 4.740 0.004 0.000 0.249 27 N C -0.838 174.679 175.510 0.012 0.000 1.107 27 N CA 0.324 53.379 53.050 0.009 0.000 0.707 27 N CB -0.729 37.777 38.487 0.032 0.000 1.054 27 N HN 0.335 nan 8.380 nan 0.000 0.555 28 V N 0.632 120.506 119.914 -0.067 0.000 2.427 28 V HA 0.550 4.673 4.120 0.004 0.000 0.268 28 V C 1.168 177.214 176.094 -0.080 0.000 1.046 28 V CA -0.178 62.056 62.300 -0.110 0.000 0.970 28 V CB 0.797 32.441 31.823 -0.298 0.000 1.001 28 V HN 0.421 nan 8.190 nan 0.000 0.476 29 A N 5.691 128.494 122.820 -0.029 0.000 2.440 29 A HA 0.598 4.921 4.320 0.004 0.000 0.251 29 A C -0.298 177.257 177.584 -0.047 0.000 1.089 29 A CA -0.162 51.853 52.037 -0.037 0.000 0.779 29 A CB 0.430 19.460 19.000 0.051 0.000 1.022 29 A HN 0.718 nan 8.150 nan 0.000 0.492 30 V N 3.799 123.623 119.914 -0.150 0.000 2.577 30 V HA 0.361 4.484 4.120 0.004 0.000 0.303 30 V C -1.023 174.897 176.094 -0.289 0.000 1.042 30 V CA -0.524 61.698 62.300 -0.130 0.000 0.872 30 V CB 1.627 33.372 31.823 -0.130 0.000 0.998 30 V HN 0.989 nan 8.190 nan 0.000 0.423 31 H N 2.168 121.158 119.070 -0.134 0.000 2.505 31 H HA 0.713 5.271 4.556 0.004 0.000 0.338 31 H C -0.574 174.543 175.328 -0.352 0.000 1.057 31 H CA -0.522 55.358 56.048 -0.279 0.000 1.202 31 H CB 1.994 31.591 29.762 -0.275 0.000 1.466 31 H HN 0.449 nan 8.280 nan 0.000 0.499 32 V N 4.655 124.368 119.914 -0.335 0.000 2.459 32 V HA 0.401 4.524 4.120 0.004 0.000 0.295 32 V C -0.599 175.309 176.094 -0.310 0.000 1.029 32 V CA -0.669 61.548 62.300 -0.140 0.000 0.874 32 V CB 0.559 32.465 31.823 0.139 0.000 0.985 32 V HN 0.542 nan 8.190 nan 0.000 0.438 33 F N 2.781 122.832 119.950 0.168 0.000 2.579 33 F HA 0.738 5.267 4.527 0.004 0.000 0.324 33 F C 0.180 176.114 175.800 0.223 0.000 1.058 33 F CA -0.833 57.297 58.000 0.217 0.000 0.944 33 F CB 1.957 41.027 39.000 0.117 0.000 1.245 33 F HN 0.301 nan 8.300 nan 0.000 0.477 34 R N 1.674 122.402 120.500 0.381 0.000 2.621 34 R HA 0.345 4.688 4.340 0.004 0.000 0.292 34 R C -0.995 175.300 176.300 -0.008 0.000 0.969 34 R CA -0.932 55.124 56.100 -0.074 0.000 0.887 34 R CB 1.680 31.710 30.300 -0.449 0.000 1.180 34 R HN 0.710 nan 8.270 nan 0.000 0.450 35 K N 2.744 122.959 120.400 -0.307 0.000 2.412 35 K HA 0.192 4.514 4.320 0.004 0.000 0.284 35 K C -0.491 175.892 176.600 -0.363 0.000 1.046 35 K CA 0.002 55.924 56.287 -0.608 0.000 0.999 35 K CB 0.863 32.874 32.500 -0.815 0.000 0.941 35 K HN 0.644 nan 8.250 nan 0.000 0.474 36 A N 3.473 126.124 122.820 -0.281 0.000 2.246 36 A HA 0.453 4.776 4.320 0.004 0.000 0.291 36 A C 1.193 178.671 177.584 -0.177 0.000 1.103 36 A CA 0.334 52.267 52.037 -0.173 0.000 0.844 36 A CB 0.466 19.404 19.000 -0.103 0.000 1.136 36 A HN 0.911 nan 8.150 nan 0.000 0.500 37 A N 0.020 122.767 122.820 -0.121 0.000 1.948 37 A HA -0.184 4.138 4.320 0.004 0.000 0.220 37 A C 1.255 178.774 177.584 -0.110 0.000 1.177 37 A CA 2.304 54.278 52.037 -0.105 0.000 0.636 37 A CB -0.826 18.131 19.000 -0.071 0.000 0.815 37 A HN 0.882 nan 8.150 nan 0.000 0.449 38 D N -2.516 117.819 120.400 -0.108 0.000 2.319 38 D HA 0.195 4.838 4.640 0.004 0.000 0.230 38 D C -0.016 176.201 176.300 -0.138 0.000 1.094 38 D CA 0.566 54.505 54.000 -0.102 0.000 0.856 38 D CB -0.222 40.534 40.800 -0.075 0.000 0.915 38 D HN 0.350 nan 8.370 nan 0.000 0.517 39 D N -1.142 119.139 120.400 -0.199 0.000 3.006 39 D HA -0.152 4.491 4.640 0.004 0.000 0.205 39 D C -0.453 175.629 176.300 -0.364 0.000 1.075 39 D CA 1.508 55.339 54.000 -0.280 0.000 1.000 39 D CB -1.515 39.162 40.800 -0.205 0.000 1.097 39 D HN 0.545 nan 8.370 nan 0.000 0.426 40 T N -3.129 111.251 114.554 -0.290 0.000 2.922 40 T HA 0.512 4.865 4.350 0.004 0.000 0.285 40 T C 0.160 174.677 174.700 -0.305 0.000 1.005 40 T CA -0.667 61.283 62.100 -0.250 0.000 1.061 40 T CB 0.910 69.722 68.868 -0.093 0.000 1.007 40 T HN 0.199 nan 8.240 nan 0.000 0.502 41 W N 2.074 123.330 121.300 -0.072 0.000 2.481 41 W HA 0.310 4.972 4.660 0.003 0.000 0.320 41 W C 0.502 177.061 176.519 0.067 0.000 1.209 41 W CA -0.769 56.544 57.345 -0.054 0.000 1.400 41 W CB 0.425 29.751 29.460 -0.223 0.000 1.361 41 W HN 0.525 nan 8.180 nan 0.000 0.456 42 E N 4.516 124.917 120.200 0.335 0.000 2.283 42 E HA 0.201 4.554 4.350 0.004 0.000 0.278 42 E C -2.203 174.668 176.600 0.452 0.000 1.027 42 E CA -2.114 54.468 56.400 0.304 0.000 0.843 42 E CB 0.713 30.516 29.700 0.172 0.000 1.062 42 E HN 0.011 nan 8.360 nan 0.000 0.401 43 P HA -0.035 nan 4.420 nan 0.000 0.263 43 P C -0.372 177.038 177.300 0.184 0.000 1.195 43 P CA 0.363 63.597 63.100 0.225 0.000 0.762 43 P CB 0.179 31.969 31.700 0.151 0.000 0.799 44 F N 3.806 123.724 119.950 -0.054 0.000 2.537 44 F HA 0.583 5.113 4.527 0.005 0.000 0.277 44 F C 0.153 175.934 175.800 -0.032 0.000 1.013 44 F CA 0.546 58.560 58.000 0.024 0.000 1.332 44 F CB 0.350 39.437 39.000 0.146 0.000 1.108 44 F HN 0.364 nan 8.300 nan 0.000 0.679 45 A N -0.281 122.455 122.820 -0.140 0.000 2.608 45 A HA 0.641 4.964 4.320 0.004 0.000 0.292 45 A C -1.162 176.286 177.584 -0.226 0.000 1.066 45 A CA 0.051 51.940 52.037 -0.247 0.000 0.676 45 A CB 0.662 19.496 19.000 -0.277 0.000 1.277 45 A HN 0.512 nan 8.150 nan 0.000 0.413 46 S N -0.348 115.202 115.700 -0.251 0.000 2.570 46 S HA 0.972 5.444 4.470 0.004 0.000 0.270 46 S C -0.193 174.244 174.600 -0.272 0.000 1.149 46 S CA 0.035 58.029 58.200 -0.343 0.000 0.837 46 S CB 1.400 64.284 63.200 -0.526 0.000 1.124 46 S HN 2.616 nan 8.310 nan 0.000 0.465 47 G N 0.533 109.161 108.800 -0.287 0.000 2.490 47 G HA2 0.626 4.588 3.960 0.004 0.000 0.308 47 G HA3 0.626 4.588 3.960 0.004 0.000 0.308 47 G C -2.207 172.587 174.900 -0.177 0.000 1.286 47 G CA -0.847 44.136 45.100 -0.195 0.000 0.825 47 G HN 0.779 nan 8.290 nan 0.000 0.479 48 K N 0.205 120.532 120.400 -0.122 0.000 2.464 48 K HA 0.609 4.931 4.320 0.004 0.000 0.253 48 K C 0.038 176.588 176.600 -0.083 0.000 0.933 48 K CA -0.569 55.660 56.287 -0.096 0.000 0.801 48 K CB 2.021 34.480 32.500 -0.068 0.000 1.271 48 K HN 0.844 nan 8.250 nan 0.000 0.430 49 T N -0.326 114.174 114.554 -0.091 0.000 2.926 49 T HA 0.156 4.508 4.350 0.004 0.000 0.307 49 T C 0.705 175.374 174.700 -0.052 0.000 1.059 49 T CA -0.573 61.475 62.100 -0.086 0.000 1.122 49 T CB 0.909 69.704 68.868 -0.121 0.000 0.972 49 T HN 0.540 nan 8.240 nan 0.000 0.545 50 S N 1.867 117.549 115.700 -0.030 0.000 2.607 50 S HA 0.276 4.748 4.470 0.004 0.000 0.272 50 S C 1.170 175.763 174.600 -0.012 0.000 1.166 50 S CA -0.882 57.312 58.200 -0.012 0.000 1.021 50 S CB 0.330 63.536 63.200 0.010 0.000 1.113 50 S HN 0.729 nan 8.310 nan 0.000 0.531 51 E N 1.075 121.272 120.200 -0.004 0.000 2.204 51 E HA -0.085 4.268 4.350 0.004 0.000 0.195 51 E C 2.120 178.719 176.600 -0.002 0.000 0.990 51 E CA 1.449 57.848 56.400 -0.001 0.000 0.821 51 E CB -0.625 29.075 29.700 0.001 0.000 0.750 51 E HN 0.759 nan 8.360 nan 0.000 0.477 52 S N -0.865 114.836 115.700 0.001 0.000 2.603 52 S HA 0.197 4.670 4.470 0.004 0.000 0.220 52 S C 1.552 176.145 174.600 -0.011 0.000 0.967 52 S CA 0.565 58.767 58.200 0.003 0.000 0.920 52 S CB 0.155 63.366 63.200 0.020 0.000 0.773 52 S HN 0.280 nan 8.310 nan 0.000 0.529 53 G N 0.505 109.287 108.800 -0.030 0.000 2.143 53 G HA2 -0.244 3.719 3.960 0.004 0.000 0.248 53 G HA3 -0.244 3.719 3.960 0.004 0.000 0.248 53 G C -0.281 174.572 174.900 -0.079 0.000 0.991 53 G CA 0.298 45.357 45.100 -0.069 0.000 0.689 53 G HN 0.619 nan 8.290 nan 0.000 0.522 54 E N -0.984 119.189 120.200 -0.045 0.000 2.202 54 E HA 0.679 5.031 4.350 0.004 0.000 0.272 54 E C -0.783 175.755 176.600 -0.103 0.000 0.951 54 E CA -1.039 55.312 56.400 -0.082 0.000 0.813 54 E CB 2.061 31.783 29.700 0.037 0.000 1.151 54 E HN 0.188 nan 8.360 nan 0.000 0.398 55 L N 3.481 124.552 121.223 -0.254 0.000 2.372 55 L HA 0.332 4.674 4.340 0.004 0.000 0.274 55 L C -1.275 175.382 176.870 -0.355 0.000 0.988 55 L CA -0.234 54.482 54.840 -0.206 0.000 0.833 55 L CB 0.754 42.713 42.059 -0.167 0.000 1.236 55 L HN 0.574 nan 8.230 nan 0.000 0.410 56 H N 3.056 122.085 119.070 -0.068 0.000 2.754 56 H HA 0.540 5.098 4.556 0.004 0.000 0.352 56 H C 0.557 175.840 175.328 -0.074 0.000 1.213 56 H CA -0.328 55.681 56.048 -0.066 0.000 1.244 56 H CB 1.924 31.655 29.762 -0.052 0.000 1.843 56 H HN 0.768 nan 8.280 nan 0.000 0.587 57 G N 0.834 109.671 108.800 0.061 0.000 2.221 57 G HA2 -0.267 3.695 3.960 0.004 0.000 0.265 57 G HA3 -0.267 3.695 3.960 0.004 0.000 0.265 57 G C 0.931 175.794 174.900 -0.061 0.000 1.041 57 G CA 0.654 45.750 45.100 -0.006 0.000 0.807 57 G HN 0.510 nan 8.290 nan 0.000 0.502 58 L N -1.283 119.886 121.223 -0.090 0.000 2.072 58 L HA 0.197 4.540 4.340 0.004 0.000 0.205 58 L C 1.760 178.529 176.870 -0.169 0.000 1.079 58 L CA 1.946 56.706 54.840 -0.133 0.000 0.752 58 L CB 0.028 42.007 42.059 -0.133 0.000 0.906 58 L HN 0.485 nan 8.230 nan 0.000 0.436 59 T N -2.295 112.176 114.554 -0.138 0.000 2.754 59 T HA 0.408 4.760 4.350 0.004 0.000 0.296 59 T C -0.748 173.932 174.700 -0.035 0.000 1.205 59 T CA -0.280 61.747 62.100 -0.120 0.000 1.009 59 T CB 1.644 70.484 68.868 -0.046 0.000 1.368 59 T HN 0.158 nan 8.240 nan 0.000 0.509 60 T N -0.313 114.262 114.554 0.035 0.000 2.950 60 T HA 0.504 4.856 4.350 0.004 0.000 0.288 60 T C 1.094 175.895 174.700 0.168 0.000 1.035 60 T CA -0.307 61.837 62.100 0.073 0.000 1.028 60 T CB 1.493 70.394 68.868 0.054 0.000 1.109 60 T HN 0.676 nan 8.240 nan 0.000 0.514 61 E N 0.809 121.100 120.200 0.152 0.000 2.085 61 E HA -0.192 4.161 4.350 0.004 0.000 0.194 61 E C 1.720 178.436 176.600 0.193 0.000 0.994 61 E CA 1.594 58.109 56.400 0.192 0.000 0.801 61 E CB -0.504 29.273 29.700 0.129 0.000 0.743 61 E HN 0.827 nan 8.360 nan 0.000 0.453 62 E N 0.265 120.551 120.200 0.145 0.000 2.072 62 E HA -0.145 4.208 4.350 0.004 0.000 0.191 62 E C 1.948 178.651 176.600 0.172 0.000 0.985 62 E CA 1.090 57.567 56.400 0.128 0.000 0.801 62 E CB 0.021 29.774 29.700 0.088 0.000 0.750 62 E HN 0.312 nan 8.360 nan 0.000 0.452 63 E N 0.026 120.355 120.200 0.215 0.000 2.216 63 E HA -0.087 4.266 4.350 0.004 0.000 0.192 63 E C 0.498 177.413 176.600 0.526 0.000 0.988 63 E CA 0.202 56.778 56.400 0.293 0.000 0.834 63 E CB -0.027 29.788 29.700 0.192 0.000 0.772 63 E HN 0.106 nan 8.360 nan 0.000 0.479 64 F N 3.379 123.513 119.950 0.307 0.000 2.659 64 F HA 0.066 4.595 4.527 0.004 0.000 0.360 64 F C 0.438 176.336 175.800 0.162 0.000 1.218 64 F CA -1.245 56.910 58.000 0.259 0.000 1.317 64 F CB -0.706 38.388 39.000 0.157 0.000 1.697 64 F HN -0.337 nan 8.300 nan 0.000 0.637 65 V N 0.154 120.152 119.914 0.141 0.000 3.441 65 V HA 0.299 4.421 4.120 0.004 0.000 0.300 65 V C 0.760 176.806 176.094 -0.080 0.000 1.062 65 V CA -1.083 61.227 62.300 0.017 0.000 1.064 65 V CB 0.563 32.427 31.823 0.068 0.000 1.197 65 V HN 0.378 nan 8.190 nan 0.000 0.451 66 E N 0.716 120.877 120.200 -0.065 0.000 2.452 66 E HA 0.446 4.798 4.350 0.004 0.000 0.261 66 E C 0.051 176.614 176.600 -0.062 0.000 0.987 66 E CA 1.225 57.587 56.400 -0.063 0.000 0.926 66 E CB 0.523 30.197 29.700 -0.044 0.000 0.934 66 E HN 1.225 nan 8.360 nan 0.000 0.452 67 G N 3.049 111.812 108.800 -0.062 0.000 2.320 67 G HA2 0.264 4.226 3.960 0.004 0.000 0.296 67 G HA3 0.264 4.226 3.960 0.004 0.000 0.296 67 G C -1.228 173.523 174.900 -0.248 0.000 1.306 67 G CA -0.859 44.094 45.100 -0.244 0.000 0.836 67 G HN 0.463 nan 8.290 nan 0.000 0.517 68 I N 1.063 121.422 120.570 -0.352 0.000 2.312 68 I HA 0.395 4.567 4.170 0.004 0.000 0.290 68 I C -0.814 175.135 176.117 -0.279 0.000 1.008 68 I CA -0.524 60.643 61.300 -0.221 0.000 1.226 68 I CB 0.899 38.826 38.000 -0.122 0.000 1.371 68 I HN 0.366 nan 8.210 nan 0.000 0.468 69 Y N 5.179 125.279 120.300 -0.332 0.000 2.420 69 Y HA 0.470 5.022 4.550 0.003 0.000 0.334 69 Y C 0.130 175.863 175.900 -0.278 0.000 1.094 69 Y CA -0.732 57.169 58.100 -0.332 0.000 1.126 69 Y CB 1.764 39.801 38.460 -0.705 0.000 1.217 69 Y HN 0.396 nan 8.280 nan 0.000 0.462 70 K N 2.076 122.450 120.400 -0.044 0.000 2.450 70 K HA 0.603 4.925 4.320 0.004 0.000 0.257 70 K C -1.998 174.631 176.600 0.049 0.000 0.953 70 K CA -0.556 55.615 56.287 -0.194 0.000 0.844 70 K CB 1.146 33.116 32.500 -0.884 0.000 1.103 70 K HN 0.525 nan 8.250 nan 0.000 0.429 71 V N 4.681 124.669 119.914 0.123 0.000 2.333 71 V HA 0.204 4.327 4.120 0.004 0.000 0.274 71 V C -0.329 175.802 176.094 0.063 0.000 1.028 71 V CA -0.556 61.817 62.300 0.122 0.000 0.851 71 V CB 1.038 32.960 31.823 0.164 0.000 1.000 71 V HN 0.784 nan 8.190 nan 0.000 0.456 72 E N 5.329 125.574 120.200 0.074 0.000 2.115 72 E HA 0.463 4.816 4.350 0.004 0.000 0.282 72 E C -0.846 175.766 176.600 0.020 0.000 0.987 72 E CA -0.380 56.041 56.400 0.034 0.000 0.797 72 E CB 1.930 31.657 29.700 0.044 0.000 1.086 72 E HN 0.572 nan 8.360 nan 0.000 0.397 73 I N 3.137 123.696 120.570 -0.018 0.000 2.307 73 I HA 0.083 4.256 4.170 0.004 0.000 0.289 73 I C -0.149 175.975 176.117 0.013 0.000 1.021 73 I CA -0.606 60.668 61.300 -0.043 0.000 1.224 73 I CB 0.941 38.867 38.000 -0.123 0.000 1.376 73 I HN 0.270 nan 8.210 nan 0.000 0.470 74 D N 5.520 125.956 120.400 0.059 0.000 2.600 74 D HA 0.001 4.644 4.640 0.004 0.000 0.226 74 D C 1.666 178.039 176.300 0.121 0.000 1.119 74 D CA 0.140 54.234 54.000 0.158 0.000 1.051 74 D CB 0.533 41.436 40.800 0.171 0.000 1.106 74 D HN 0.628 nan 8.370 nan 0.000 0.491 75 T N -1.554 113.065 114.554 0.108 0.000 2.857 75 T HA -0.178 4.175 4.350 0.004 0.000 0.266 75 T C 1.768 176.629 174.700 0.270 0.000 1.048 75 T CA 0.652 62.827 62.100 0.126 0.000 1.139 75 T CB 0.227 69.188 68.868 0.155 0.000 0.874 75 T HN 0.202 nan 8.240 nan 0.000 0.455 76 K N 1.060 121.592 120.400 0.220 0.000 2.026 76 K HA -0.082 4.241 4.320 0.004 0.000 0.208 76 K C 2.611 179.318 176.600 0.177 0.000 1.048 76 K CA 1.515 57.922 56.287 0.200 0.000 0.929 76 K CB -0.412 32.116 32.500 0.047 0.000 0.713 76 K HN 0.317 nan 8.250 nan 0.000 0.439 77 S N 0.066 115.852 115.700 0.144 0.000 2.387 77 S HA -0.206 4.267 4.470 0.004 0.000 0.230 77 S C 1.588 176.247 174.600 0.099 0.000 1.035 77 S CA 1.538 59.805 58.200 0.113 0.000 1.014 77 S CB -0.506 62.762 63.200 0.114 0.000 0.836 77 S HN 0.447 nan 8.310 nan 0.000 0.466 78 Y N 0.695 120.968 120.300 -0.045 0.000 2.089 78 Y HA -0.182 4.371 4.550 0.004 0.000 0.282 78 Y C 1.915 177.726 175.900 -0.149 0.000 1.139 78 Y CA 1.396 59.390 58.100 -0.176 0.000 1.123 78 Y CB -0.705 37.537 38.460 -0.363 0.000 0.980 78 Y HN 0.281 nan 8.280 nan 0.000 0.493 79 W N 0.872 122.148 121.300 -0.040 0.000 2.363 79 W HA -0.146 4.517 4.660 0.004 0.000 0.296 79 W C 2.301 178.756 176.519 -0.107 0.000 1.212 79 W CA 0.811 58.083 57.345 -0.123 0.000 1.260 79 W CB -0.124 29.361 29.460 0.041 0.000 1.131 79 W HN -0.125 nan 8.180 nan 0.000 0.530 80 K N 0.406 120.901 120.400 0.158 0.000 2.057 80 K HA -0.089 4.234 4.320 0.004 0.000 0.207 80 K C 2.064 178.676 176.600 0.020 0.000 1.049 80 K CA 1.494 57.830 56.287 0.083 0.000 0.931 80 K CB -1.277 31.266 32.500 0.070 0.000 0.714 80 K HN 0.138 nan 8.250 nan 0.000 0.440 81 A N 0.667 123.471 122.820 -0.026 0.000 2.225 81 A HA -0.062 4.260 4.320 0.004 0.000 0.215 81 A C 1.640 179.174 177.584 -0.083 0.000 1.164 81 A CA 1.002 53.007 52.037 -0.055 0.000 0.710 81 A CB -0.409 18.550 19.000 -0.069 0.000 0.780 81 A HN 0.233 nan 8.150 nan 0.000 0.473 82 L N -1.954 119.217 121.223 -0.087 0.000 3.069 82 L HA 0.317 4.659 4.340 0.004 0.000 0.271 82 L C 1.275 178.155 176.870 0.016 0.000 1.201 82 L CA 0.270 55.071 54.840 -0.065 0.000 1.015 82 L CB 0.191 42.164 42.059 -0.143 0.000 1.371 82 L HN 0.440 nan 8.230 nan 0.000 0.574 83 G N 1.549 110.367 108.800 0.030 0.000 2.176 83 G HA2 -0.275 3.687 3.960 0.004 0.000 0.252 83 G HA3 -0.275 3.687 3.960 0.004 0.000 0.252 83 G C -0.029 174.910 174.900 0.065 0.000 1.024 83 G CA 0.148 45.273 45.100 0.042 0.000 0.755 83 G HN 0.339 nan 8.290 nan 0.000 0.507 84 I N 0.637 121.270 120.570 0.104 0.000 2.433 84 I HA 0.382 4.554 4.170 0.004 0.000 0.292 84 I C 0.174 176.349 176.117 0.098 0.000 1.001 84 I CA -0.771 60.592 61.300 0.104 0.000 1.119 84 I CB 2.157 40.244 38.000 0.145 0.000 1.289 84 I HN 0.025 nan 8.210 nan 0.000 0.438 85 S N 7.575 123.308 115.700 0.056 0.000 2.409 85 S HA 0.351 4.824 4.470 0.004 0.000 0.308 85 S C -2.111 172.482 174.600 -0.012 0.000 1.080 85 S CA -1.007 57.216 58.200 0.039 0.000 1.081 85 S CB 0.186 63.411 63.200 0.043 0.000 1.009 85 S HN 0.431 nan 8.310 nan 0.000 0.502 86 P HA 0.343 nan 4.420 nan 0.000 0.280 86 P C 0.505 177.598 177.300 -0.345 0.000 1.272 86 P CA -0.792 62.175 63.100 -0.222 0.000 0.819 86 P CB 0.736 32.410 31.700 -0.044 0.000 1.122 87 F N 0.300 119.780 119.950 -0.784 0.000 2.179 87 F HA 0.040 4.570 4.527 0.004 0.000 0.292 87 F C 0.930 176.439 175.800 -0.486 0.000 1.089 87 F CA 0.978 58.475 58.000 -0.837 0.000 1.295 87 F CB -0.616 37.661 39.000 -1.205 0.000 1.041 87 F HN 0.280 nan 8.300 nan 0.000 0.487 88 H N 0.478 119.485 119.070 -0.105 0.000 2.511 88 H HA 0.164 4.722 4.556 0.004 0.000 0.346 88 H C 1.220 176.441 175.328 -0.178 0.000 1.128 88 H CA -0.189 55.800 56.048 -0.098 0.000 1.342 88 H CB 0.792 30.677 29.762 0.206 0.000 1.470 88 H HN 0.058 nan 8.280 nan 0.000 0.546 89 E N 1.726 121.806 120.200 -0.199 0.000 2.028 89 E HA -0.055 4.297 4.350 0.004 0.000 0.190 89 E C -0.108 176.101 176.600 -0.651 0.000 0.984 89 E CA 1.311 57.403 56.400 -0.514 0.000 0.800 89 E CB 0.111 29.366 29.700 -0.743 0.000 0.758 89 E HN 0.706 nan 8.360 nan 0.000 0.448 90 H N -2.231 116.869 119.070 0.050 0.000 2.960 90 H HA 0.638 5.197 4.556 0.004 0.000 0.323 90 H C -1.153 174.101 175.328 -0.124 0.000 1.326 90 H CA -0.638 55.399 56.048 -0.018 0.000 1.124 90 H CB 1.298 31.045 29.762 -0.025 0.000 1.853 90 H HN 0.079 nan 8.280 nan 0.000 0.536 91 A N 0.805 123.518 122.820 -0.179 0.000 2.276 91 A HA 0.553 4.875 4.320 0.004 0.000 0.316 91 A C -0.635 176.869 177.584 -0.134 0.000 1.229 91 A CA -0.528 51.217 52.037 -0.487 0.000 0.851 91 A CB 0.308 18.696 19.000 -1.020 0.000 1.165 91 A HN 0.636 nan 8.150 nan 0.000 0.513 92 E N 0.734 120.928 120.200 -0.008 0.000 2.191 92 E HA 0.571 4.924 4.350 0.004 0.000 0.274 92 E C -1.092 175.549 176.600 0.069 0.000 0.948 92 E CA -0.297 56.114 56.400 0.019 0.000 0.802 92 E CB 2.068 31.768 29.700 0.000 0.000 1.137 92 E HN 0.315 nan 8.360 nan 0.000 0.397 93 V N 3.580 123.544 119.914 0.083 0.000 2.380 93 V HA 0.336 4.459 4.120 0.004 0.000 0.286 93 V C -0.923 175.330 176.094 0.266 0.000 1.015 93 V CA -0.800 61.599 62.300 0.165 0.000 0.834 93 V CB 1.478 33.386 31.823 0.143 0.000 1.009 93 V HN 0.411 nan 8.190 nan 0.000 0.428 94 V N 6.674 126.741 119.914 0.254 0.000 2.417 94 V HA 0.733 4.856 4.120 0.004 0.000 0.291 94 V C -0.516 175.797 176.094 0.364 0.000 1.024 94 V CA -0.533 61.907 62.300 0.234 0.000 0.861 94 V CB 1.203 33.114 31.823 0.147 0.000 0.985 94 V HN 0.797 nan 8.190 nan 0.000 0.436 95 F N 0.982 121.003 119.950 0.118 0.000 2.654 95 F HA 0.712 5.241 4.527 0.003 0.000 0.308 95 F C -0.353 175.507 175.800 0.100 0.000 1.108 95 F CA -0.986 57.066 58.000 0.087 0.000 0.957 95 F CB 1.114 40.137 39.000 0.037 0.000 1.309 95 F HN 0.232 nan 8.300 nan 0.000 0.446 96 T N 2.391 117.037 114.554 0.153 0.000 2.794 96 T HA 0.676 5.029 4.350 0.004 0.000 0.296 96 T C -0.050 174.725 174.700 0.125 0.000 0.949 96 T CA 0.107 62.245 62.100 0.063 0.000 1.101 96 T CB 0.811 69.721 68.868 0.069 0.000 0.905 96 T HN 0.926 nan 8.240 nan 0.000 0.516 97 A N 3.579 126.394 122.820 -0.009 0.000 2.355 97 A HA 0.678 5.000 4.320 0.004 0.000 0.324 97 A C 0.586 178.129 177.584 -0.068 0.000 1.117 97 A CA -0.900 51.071 52.037 -0.111 0.000 0.785 97 A CB 0.475 19.110 19.000 -0.608 0.000 1.254 97 A HN 0.841 nan 8.150 nan 0.000 0.453 98 N N 0.797 119.552 118.700 0.091 0.000 2.741 98 N HA -0.173 4.570 4.740 0.004 0.000 0.250 98 N C 0.138 175.660 175.510 0.019 0.000 1.115 98 N CA 1.231 54.297 53.050 0.027 0.000 0.724 98 N CB -0.927 37.472 38.487 -0.146 0.000 1.090 98 N HN 0.888 nan 8.380 nan 0.000 0.558 99 D N -0.886 119.547 120.400 0.054 0.000 2.312 99 D HA -0.020 4.623 4.640 0.004 0.000 0.211 99 D C 0.278 176.598 176.300 0.033 0.000 0.964 99 D CA 0.662 54.684 54.000 0.037 0.000 0.877 99 D CB -0.038 40.792 40.800 0.051 0.000 0.924 99 D HN 0.180 nan 8.370 nan 0.000 0.515 100 S N -0.036 115.690 115.700 0.042 0.000 2.617 100 S HA 0.556 5.028 4.470 0.004 0.000 0.237 100 S C 0.365 174.980 174.600 0.025 0.000 1.142 100 S CA -0.237 57.981 58.200 0.030 0.000 1.167 100 S CB 0.993 64.212 63.200 0.032 0.000 1.068 100 S HN 0.684 nan 8.310 nan 0.000 0.470 101 G N 3.090 111.903 108.800 0.022 0.000 2.746 101 G HA2 -0.120 3.843 3.960 0.004 0.000 0.685 101 G HA3 -0.120 3.843 3.960 0.004 0.000 0.685 101 G C -3.340 171.577 174.900 0.027 0.000 1.350 101 G CA -1.294 43.818 45.100 0.020 0.000 0.837 101 G HN 0.188 nan 8.290 nan 0.000 0.564 102 P HA 0.290 nan 4.420 nan 0.000 0.267 102 P C -0.228 177.096 177.300 0.040 0.000 1.209 102 P CA 0.291 63.422 63.100 0.052 0.000 0.763 102 P CB 0.703 32.440 31.700 0.063 0.000 0.816 103 R N 3.034 123.566 120.500 0.054 0.000 2.919 103 R HA 0.525 4.868 4.340 0.004 0.000 0.260 103 R C 0.394 176.632 176.300 -0.103 0.000 1.067 103 R CA -1.083 54.942 56.100 -0.126 0.000 1.003 103 R CB 1.715 31.780 30.300 -0.393 0.000 1.192 103 R HN 0.484 nan 8.270 nan 0.000 0.488 104 R N 0.994 121.355 120.500 -0.232 0.000 2.393 104 R HA 0.406 4.748 4.340 0.004 0.000 0.310 104 R C -0.893 175.232 176.300 -0.292 0.000 0.968 104 R CA -0.443 55.594 56.100 -0.105 0.000 0.867 104 R CB 1.166 31.444 30.300 -0.038 0.000 1.124 104 R HN 0.460 nan 8.270 nan 0.000 0.450 105 Y N 0.423 120.759 120.300 0.059 0.000 2.364 105 Y HA 0.297 4.849 4.550 0.003 0.000 0.340 105 Y C 0.190 176.045 175.900 -0.074 0.000 0.975 105 Y CA -0.732 57.361 58.100 -0.012 0.000 1.089 105 Y CB 2.456 40.926 38.460 0.018 0.000 1.192 105 Y HN 0.398 nan 8.280 nan 0.000 0.454 106 T N 5.238 119.811 114.554 0.031 0.000 2.772 106 T HA 0.432 4.785 4.350 0.004 0.000 0.288 106 T C -0.395 174.272 174.700 -0.056 0.000 0.994 106 T CA -0.548 61.535 62.100 -0.029 0.000 0.951 106 T CB 0.285 69.129 68.868 -0.040 0.000 0.933 106 T HN 0.271 nan 8.240 nan 0.000 0.447 107 I N 3.549 124.070 120.570 -0.081 0.000 2.297 107 I HA 0.485 4.658 4.170 0.004 0.000 0.291 107 I C 0.578 176.649 176.117 -0.077 0.000 1.033 107 I CA -0.880 60.361 61.300 -0.097 0.000 1.253 107 I CB 0.071 38.011 38.000 -0.100 0.000 1.396 107 I HN 0.631 nan 8.210 nan 0.000 0.476 108 A N 5.798 128.583 122.820 -0.058 0.000 2.317 108 A HA 0.910 5.232 4.320 0.004 0.000 0.327 108 A C -0.221 177.348 177.584 -0.024 0.000 1.178 108 A CA -0.454 51.557 52.037 -0.045 0.000 0.817 108 A CB 1.265 20.246 19.000 -0.031 0.000 1.189 108 A HN 0.810 nan 8.150 nan 0.000 0.489 109 A N 1.517 124.319 122.820 -0.029 0.000 2.449 109 A HA 0.696 5.018 4.320 0.004 0.000 0.302 109 A C -1.379 176.212 177.584 0.011 0.000 1.048 109 A CA -0.419 51.618 52.037 0.000 0.000 0.708 109 A CB 1.300 20.273 19.000 -0.045 0.000 1.274 109 A HN 1.620 nan 8.150 nan 0.000 0.410 110 L N 2.710 123.977 121.223 0.074 0.000 2.349 110 L HA 0.728 5.070 4.340 0.004 0.000 0.278 110 L C -1.418 175.561 176.870 0.181 0.000 0.996 110 L CA -0.271 54.626 54.840 0.095 0.000 0.825 110 L CB 1.208 43.321 42.059 0.090 0.000 1.243 110 L HN 0.611 nan 8.230 nan 0.000 0.412 111 L N 4.418 125.770 121.223 0.216 0.000 2.313 111 L HA 0.677 5.019 4.340 0.004 0.000 0.283 111 L C -0.140 177.102 176.870 0.619 0.000 1.013 111 L CA -0.385 54.708 54.840 0.421 0.000 0.816 111 L CB 1.692 43.970 42.059 0.365 0.000 1.236 111 L HN 0.607 nan 8.230 nan 0.000 0.419 112 S N 2.241 118.244 115.700 0.504 0.000 2.600 112 S HA 0.457 4.929 4.470 0.004 0.000 0.300 112 S C -1.972 172.585 174.600 -0.072 0.000 1.087 112 S CA -1.085 57.260 58.200 0.242 0.000 0.965 112 S CB 2.336 65.623 63.200 0.145 0.000 1.089 112 S HN 0.375 nan 8.310 nan 0.000 0.496 113 P HA -0.071 nan 4.420 nan 0.000 0.217 113 P C 0.084 177.288 177.300 -0.159 0.000 1.148 113 P CA 1.455 64.109 63.100 -0.744 0.000 0.828 113 P CB 0.044 31.449 31.700 -0.491 0.000 0.783 114 Y N -2.303 117.950 120.300 -0.079 0.000 2.612 114 Y HA 0.414 4.966 4.550 0.003 0.000 0.250 114 Y C 0.629 176.611 175.900 0.136 0.000 1.175 114 Y CA -0.243 57.863 58.100 0.011 0.000 1.205 114 Y CB 0.941 39.324 38.460 -0.128 0.000 1.201 114 Y HN -0.173 nan 8.280 nan 0.000 0.532 115 S N 0.049 115.937 115.700 0.314 0.000 2.537 115 S HA 0.575 5.047 4.470 0.004 0.000 0.271 115 S C -1.788 172.959 174.600 0.244 0.000 1.148 115 S CA -0.514 57.817 58.200 0.217 0.000 0.868 115 S CB 0.801 64.061 63.200 0.100 0.000 1.115 115 S HN 0.216 nan 8.310 nan 0.000 0.461 116 Y N 0.383 120.710 120.300 0.045 0.000 2.571 116 Y HA 0.831 5.385 4.550 0.005 0.000 0.341 116 Y C -0.640 175.266 175.900 0.009 0.000 1.076 116 Y CA -0.925 57.194 58.100 0.032 0.000 1.029 116 Y CB 1.122 39.581 38.460 -0.001 0.000 1.308 116 Y HN 0.598 nan 8.280 nan 0.000 0.461 117 S N 0.964 116.770 115.700 0.177 0.000 2.536 117 S HA 0.798 5.270 4.470 0.004 0.000 0.298 117 S C -0.915 173.795 174.600 0.182 0.000 1.083 117 S CA -0.665 57.600 58.200 0.108 0.000 0.995 117 S CB 1.957 65.187 63.200 0.050 0.000 1.058 117 S HN 1.010 nan 8.310 nan 0.000 0.488 118 T N 1.302 115.943 114.554 0.146 0.000 2.893 118 T HA 0.737 5.090 4.350 0.004 0.000 0.293 118 T C -1.108 173.620 174.700 0.048 0.000 1.027 118 T CA -0.235 61.927 62.100 0.103 0.000 0.988 118 T CB 1.532 70.478 68.868 0.130 0.000 1.043 118 T HN 0.817 nan 8.240 nan 0.000 0.461 119 T N 2.527 117.090 114.554 0.015 0.000 2.906 119 T HA 0.805 5.158 4.350 0.004 0.000 0.295 119 T C -0.921 173.757 174.700 -0.036 0.000 1.075 119 T CA -0.755 61.342 62.100 -0.005 0.000 1.005 119 T CB 1.684 70.552 68.868 -0.001 0.000 1.136 119 T HN 0.862 nan 8.240 nan 0.000 0.498 120 A N 1.416 124.210 122.820 -0.044 0.000 2.318 120 A HA 0.757 5.079 4.320 0.004 0.000 0.324 120 A C -0.717 176.845 177.584 -0.037 0.000 1.170 120 A CA -0.658 51.340 52.037 -0.065 0.000 0.810 120 A CB 0.885 19.827 19.000 -0.097 0.000 1.198 120 A HN 0.664 nan 8.150 nan 0.000 0.484 121 V N 3.364 123.255 119.914 -0.038 0.000 2.334 121 V HA 0.385 4.508 4.120 0.004 0.000 0.281 121 V C -0.438 175.613 176.094 -0.072 0.000 1.016 121 V CA -0.423 61.851 62.300 -0.042 0.000 0.832 121 V CB 1.185 32.986 31.823 -0.037 0.000 0.999 121 V HN 0.609 nan 8.190 nan 0.000 0.439 122 V N 4.731 124.587 119.914 -0.097 0.000 2.357 122 V HA 0.598 4.721 4.120 0.004 0.000 0.284 122 V C 0.328 176.317 176.094 -0.175 0.000 1.018 122 V CA -0.344 61.828 62.300 -0.214 0.000 0.841 122 V CB 1.794 33.507 31.823 -0.184 0.000 0.991 122 V HN 0.983 nan 8.190 nan 0.000 0.437 123 T N 0.793 115.227 114.554 -0.201 0.000 2.885 123 T HA 0.481 4.834 4.350 0.004 0.000 0.285 123 T C -0.442 174.182 174.700 -0.128 0.000 1.019 123 T CA -0.829 61.196 62.100 -0.126 0.000 1.010 123 T CB 1.919 70.738 68.868 -0.082 0.000 1.022 123 T HN 0.380 nan 8.240 nan 0.000 0.466 124 N N 3.015 121.667 118.700 -0.080 0.000 2.420 124 N HA 0.407 5.149 4.740 0.004 0.000 0.249 124 N C -1.994 173.494 175.510 -0.036 0.000 1.033 124 N CA -1.255 51.760 53.050 -0.057 0.000 0.944 124 N CB 0.244 38.708 38.487 -0.039 0.000 1.113 124 N HN 0.551 nan 8.380 nan 0.000 0.502 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 125 P CB 0.000 31.703 31.700 0.004 0.000 0.726