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 3cn0_1_B DATA FIRST_RESID 11 DATA SEQUENCE PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS ESGELHGLTT DATA SEQUENCE EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS GPRRYTIAAL DATA SEQUENCE LSPYSYSTTA VVTN 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.233 177.300 -0.112 0.000 1.155 11 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 11 P CB 0.000 31.758 31.700 0.096 0.000 0.726 12 L N 1.498 122.561 121.223 -0.267 0.000 2.406 12 L HA 0.780 5.109 4.340 -0.019 0.000 0.272 12 L C -1.014 175.738 176.870 -0.197 0.000 0.980 12 L CA -0.394 54.264 54.840 -0.303 0.000 0.831 12 L CB 2.192 43.889 42.059 -0.604 0.000 1.253 12 L HN 0.036 nan 8.230 nan 0.000 0.406 13 M N 5.234 124.736 119.600 -0.164 0.000 2.464 13 M HA 0.636 5.105 4.480 -0.019 0.000 0.308 13 M C -1.888 174.292 176.300 -0.199 0.000 1.127 13 M CA -0.633 54.529 55.300 -0.230 0.000 0.913 13 M CB 2.249 34.684 32.600 -0.275 0.000 1.689 13 M HN 0.369 nan 8.290 nan 0.000 0.445 14 V N 4.052 123.833 119.914 -0.222 0.000 2.540 14 V HA 0.560 4.669 4.120 -0.019 0.000 0.302 14 V C -0.655 175.333 176.094 -0.176 0.000 1.035 14 V CA -0.800 61.402 62.300 -0.165 0.000 0.873 14 V CB 2.039 33.784 31.823 -0.130 0.000 0.992 14 V HN 0.849 nan 8.190 nan 0.000 0.428 15 K N 3.294 123.612 120.400 -0.136 0.000 2.397 15 K HA 0.829 5.138 4.320 -0.019 0.000 0.253 15 K C -1.855 174.680 176.600 -0.107 0.000 0.932 15 K CA -0.493 55.723 56.287 -0.119 0.000 0.795 15 K CB 2.230 34.675 32.500 -0.093 0.000 1.159 15 K HN 0.483 nan 8.250 nan 0.000 0.424 16 V N 5.384 125.225 119.914 -0.121 0.000 2.577 16 V HA 0.490 4.598 4.120 -0.019 0.000 0.303 16 V C -0.693 175.312 176.094 -0.148 0.000 1.042 16 V CA -0.873 61.336 62.300 -0.151 0.000 0.872 16 V CB 1.496 33.184 31.823 -0.226 0.000 0.998 16 V HN 0.707 nan 8.190 nan 0.000 0.423 17 L N 2.938 124.094 121.223 -0.112 0.000 2.341 17 L HA 0.680 5.009 4.340 -0.019 0.000 0.267 17 L C -0.924 175.914 176.870 -0.053 0.000 1.009 17 L CA -0.593 54.206 54.840 -0.069 0.000 0.819 17 L CB 2.409 44.460 42.059 -0.013 0.000 1.323 17 L HN 0.584 nan 8.230 nan 0.000 0.425 18 D N 0.994 121.395 120.400 0.002 0.000 2.414 18 D HA 0.375 5.004 4.640 -0.019 0.000 0.232 18 D C 0.325 176.736 176.300 0.186 0.000 1.070 18 D CA -0.360 53.710 54.000 0.117 0.000 0.839 18 D CB 2.219 43.101 40.800 0.137 0.000 1.079 18 D HN 0.596 nan 8.370 nan 0.000 0.521 19 A N 3.254 126.224 122.820 0.249 0.000 2.167 19 A HA 0.046 4.355 4.320 -0.019 0.000 0.214 19 A C 1.826 179.530 177.584 0.200 0.000 1.151 19 A CA 0.441 52.595 52.037 0.195 0.000 0.735 19 A CB 0.164 19.274 19.000 0.183 0.000 0.802 19 A HN 0.475 nan 8.150 nan 0.000 0.467 20 V N -0.459 119.628 119.914 0.289 0.000 2.500 20 V HA -0.066 4.043 4.120 -0.019 0.000 0.243 20 V C 2.324 178.529 176.094 0.185 0.000 1.039 20 V CA 1.594 64.037 62.300 0.238 0.000 1.053 20 V CB -0.506 31.512 31.823 0.324 0.000 0.695 20 V HN 0.516 nan 8.190 nan 0.000 0.463 21 R N -0.066 120.555 120.500 0.201 0.000 2.308 21 R HA 0.290 4.619 4.340 -0.019 0.000 0.202 21 R C 1.348 177.710 176.300 0.104 0.000 0.898 21 R CA 0.655 56.838 56.100 0.139 0.000 1.046 21 R CB 0.479 30.864 30.300 0.141 0.000 1.026 21 R HN 0.520 nan 8.270 nan 0.000 0.512 22 G N 2.304 111.168 108.800 0.107 0.000 2.298 22 G HA2 -0.273 3.676 3.960 -0.019 0.000 0.287 22 G HA3 -0.273 3.676 3.960 -0.019 0.000 0.287 22 G C -0.161 174.775 174.900 0.061 0.000 1.075 22 G CA 0.531 45.676 45.100 0.075 0.000 0.960 22 G HN 0.443 nan 8.290 nan 0.000 0.502 23 S N -1.657 114.082 115.700 0.065 0.000 2.607 23 S HA 0.877 5.336 4.470 -0.019 0.000 0.273 23 S C -3.060 171.555 174.600 0.025 0.000 1.148 23 S CA -1.525 56.703 58.200 0.047 0.000 0.833 23 S CB 2.944 66.180 63.200 0.061 0.000 1.130 23 S HN 0.099 nan 8.310 nan 0.000 0.470 24 P HA 0.327 nan 4.420 nan 0.000 0.267 24 P C -0.963 176.310 177.300 -0.046 0.000 1.200 24 P CA -0.089 62.995 63.100 -0.026 0.000 0.772 24 P CB 0.220 31.910 31.700 -0.017 0.000 0.855 25 A N 4.005 126.731 122.820 -0.156 0.000 2.316 25 A HA 0.425 4.734 4.320 -0.019 0.000 0.311 25 A C 0.047 177.512 177.584 -0.198 0.000 1.339 25 A CA -0.470 51.365 52.037 -0.335 0.000 0.960 25 A CB -0.762 17.751 19.000 -0.812 0.000 1.152 25 A HN 0.450 nan 8.150 nan 0.000 0.547 26 I N 2.098 122.666 120.570 -0.004 0.000 2.428 26 I HA 0.226 4.385 4.170 -0.019 0.000 0.296 26 I C 0.143 176.286 176.117 0.043 0.000 0.985 26 I CA -0.570 60.737 61.300 0.012 0.000 1.260 26 I CB 0.930 38.951 38.000 0.035 0.000 1.389 26 I HN 0.715 nan 8.210 nan 0.000 0.484 27 N N 2.357 121.058 118.700 0.001 0.000 2.754 27 N HA -0.132 4.596 4.740 -0.019 0.000 0.248 27 N C -0.775 174.744 175.510 0.014 0.000 1.093 27 N CA 0.362 53.416 53.050 0.007 0.000 0.699 27 N CB -1.232 37.268 38.487 0.021 0.000 1.016 27 N HN 0.259 nan 8.380 nan 0.000 0.552 28 V N 0.437 120.329 119.914 -0.036 0.000 2.461 28 V HA 0.547 4.656 4.120 -0.019 0.000 0.275 28 V C 1.090 177.149 176.094 -0.057 0.000 1.047 28 V CA -0.716 61.547 62.300 -0.062 0.000 0.955 28 V CB 1.497 33.198 31.823 -0.204 0.000 0.988 28 V HN 0.390 nan 8.190 nan 0.000 0.471 29 A N 5.373 128.182 122.820 -0.018 0.000 2.401 29 A HA 0.626 4.935 4.320 -0.019 0.000 0.259 29 A C -0.382 177.193 177.584 -0.015 0.000 1.103 29 A CA -0.203 51.823 52.037 -0.018 0.000 0.789 29 A CB 0.441 19.484 19.000 0.072 0.000 1.035 29 A HN 0.718 nan 8.150 nan 0.000 0.491 30 V N 4.614 124.466 119.914 -0.104 0.000 2.577 30 V HA 0.368 4.477 4.120 -0.019 0.000 0.303 30 V C -0.566 175.390 176.094 -0.230 0.000 1.042 30 V CA -0.566 61.680 62.300 -0.091 0.000 0.872 30 V CB 1.557 33.313 31.823 -0.111 0.000 0.998 30 V HN 0.959 nan 8.190 nan 0.000 0.423 31 H N 2.930 121.938 119.070 -0.105 0.000 2.489 31 H HA 0.643 5.188 4.556 -0.019 0.000 0.343 31 H C -1.079 174.075 175.328 -0.289 0.000 1.086 31 H CA -0.502 55.407 56.048 -0.233 0.000 1.198 31 H CB 2.594 32.218 29.762 -0.230 0.000 1.490 31 H HN 0.410 nan 8.280 nan 0.000 0.504 32 V N 4.588 124.335 119.914 -0.279 0.000 2.513 32 V HA 0.357 4.465 4.120 -0.019 0.000 0.299 32 V C -0.553 175.352 176.094 -0.316 0.000 1.035 32 V CA -0.610 61.625 62.300 -0.109 0.000 0.889 32 V CB 1.178 33.094 31.823 0.156 0.000 0.988 32 V HN 0.482 nan 8.190 nan 0.000 0.440 33 F N 2.510 122.568 119.950 0.180 0.000 2.577 33 F HA 0.734 5.250 4.527 -0.019 0.000 0.318 33 F C 0.111 176.035 175.800 0.206 0.000 1.065 33 F CA -0.799 57.332 58.000 0.218 0.000 0.929 33 F CB 1.987 41.052 39.000 0.108 0.000 1.237 33 F HN 0.314 nan 8.300 nan 0.000 0.468 34 R N 1.649 122.358 120.500 0.348 0.000 2.637 34 R HA 0.407 4.735 4.340 -0.019 0.000 0.291 34 R C -0.964 175.365 176.300 0.049 0.000 0.963 34 R CA -0.940 55.111 56.100 -0.083 0.000 0.901 34 R CB 1.602 31.625 30.300 -0.462 0.000 1.160 34 R HN 0.714 nan 8.270 nan 0.000 0.457 35 K N 2.656 122.939 120.400 -0.195 0.000 2.349 35 K HA 0.259 4.567 4.320 -0.019 0.000 0.288 35 K C -0.625 175.785 176.600 -0.317 0.000 1.058 35 K CA -0.103 55.902 56.287 -0.469 0.000 0.953 35 K CB 1.003 33.078 32.500 -0.707 0.000 0.997 35 K HN 0.659 nan 8.250 nan 0.000 0.477 36 A N 3.337 126.001 122.820 -0.260 0.000 2.272 36 A HA 0.447 4.756 4.320 -0.019 0.000 0.275 36 A C 1.019 178.493 177.584 -0.183 0.000 1.096 36 A CA 0.277 52.214 52.037 -0.167 0.000 0.822 36 A CB 0.656 19.592 19.000 -0.105 0.000 1.088 36 A HN 0.928 nan 8.150 nan 0.000 0.495 37 A N -0.019 122.724 122.820 -0.128 0.000 2.015 37 A HA -0.059 4.249 4.320 -0.019 0.000 0.219 37 A C 1.261 178.774 177.584 -0.118 0.000 1.163 37 A CA 1.822 53.788 52.037 -0.117 0.000 0.646 37 A CB -0.533 18.418 19.000 -0.082 0.000 0.806 37 A HN 0.856 nan 8.150 nan 0.000 0.448 38 D N -1.647 118.684 120.400 -0.115 0.000 2.319 38 D HA 0.067 4.696 4.640 -0.019 0.000 0.230 38 D C -0.335 175.874 176.300 -0.153 0.000 1.094 38 D CA 0.531 54.464 54.000 -0.111 0.000 0.856 38 D CB -0.351 40.400 40.800 -0.082 0.000 0.915 38 D HN 0.248 nan 8.370 nan 0.000 0.517 39 D N -0.453 119.817 120.400 -0.217 0.000 3.079 39 D HA -0.159 4.470 4.640 -0.019 0.000 0.214 39 D C -0.080 175.978 176.300 -0.404 0.000 1.145 39 D CA 1.492 55.303 54.000 -0.315 0.000 0.958 39 D CB -1.876 38.781 40.800 -0.239 0.000 1.117 39 D HN 0.604 nan 8.370 nan 0.000 0.416 40 T N -3.319 111.049 114.554 -0.310 0.000 2.874 40 T HA 0.478 4.817 4.350 -0.019 0.000 0.281 40 T C 0.230 174.723 174.700 -0.344 0.000 0.994 40 T CA -0.651 61.281 62.100 -0.280 0.000 1.015 40 T CB 1.079 69.884 68.868 -0.105 0.000 1.028 40 T HN 0.175 nan 8.240 nan 0.000 0.523 41 W N 1.661 122.917 121.300 -0.075 0.000 2.332 41 W HA 0.386 5.034 4.660 -0.019 0.000 0.306 41 W C 0.496 177.065 176.519 0.084 0.000 1.149 41 W CA -0.790 56.524 57.345 -0.051 0.000 1.271 41 W CB 0.692 30.000 29.460 -0.253 0.000 1.243 41 W HN 0.799 nan 8.180 nan 0.000 0.459 42 E N 4.085 124.535 120.200 0.416 0.000 2.191 42 E HA 0.464 4.803 4.350 -0.019 0.000 0.278 42 E C -2.551 174.348 176.600 0.499 0.000 0.972 42 E CA -2.622 54.007 56.400 0.382 0.000 0.804 42 E CB 1.353 31.181 29.700 0.214 0.000 1.110 42 E HN 0.034 nan 8.360 nan 0.000 0.394 43 P HA -0.076 nan 4.420 nan 0.000 0.264 43 P C -1.163 176.242 177.300 0.176 0.000 1.183 43 P CA 0.242 63.441 63.100 0.164 0.000 0.763 43 P CB 0.200 31.973 31.700 0.123 0.000 0.807 44 F N 3.158 123.061 119.950 -0.078 0.000 2.531 44 F HA 0.584 5.100 4.527 -0.018 0.000 0.273 44 F C -0.050 175.728 175.800 -0.036 0.000 0.960 44 F CA 0.507 58.514 58.000 0.011 0.000 1.207 44 F CB 0.456 39.538 39.000 0.135 0.000 1.012 44 F HN 0.375 nan 8.300 nan 0.000 0.738 45 A N -0.104 122.651 122.820 -0.109 0.000 2.605 45 A HA 0.660 4.969 4.320 -0.019 0.000 0.294 45 A C -1.109 176.352 177.584 -0.205 0.000 1.062 45 A CA 0.114 52.031 52.037 -0.199 0.000 0.682 45 A CB 0.702 19.587 19.000 -0.191 0.000 1.278 45 A HN 0.519 nan 8.150 nan 0.000 0.410 46 S N -0.290 115.265 115.700 -0.242 0.000 2.615 46 S HA 0.987 5.445 4.470 -0.019 0.000 0.269 46 S C -0.200 174.236 174.600 -0.273 0.000 1.161 46 S CA -0.090 57.898 58.200 -0.353 0.000 0.817 46 S CB 1.222 64.055 63.200 -0.612 0.000 1.131 46 S HN 2.653 nan 8.310 nan 0.000 0.467 47 G N 0.336 108.965 108.800 -0.286 0.000 2.430 47 G HA2 0.552 4.501 3.960 -0.019 0.000 0.300 47 G HA3 0.552 4.501 3.960 -0.019 0.000 0.300 47 G C -2.342 172.459 174.900 -0.165 0.000 1.330 47 G CA -0.872 44.116 45.100 -0.186 0.000 0.813 47 G HN 0.609 nan 8.290 nan 0.000 0.487 48 K N 1.181 121.516 120.400 -0.108 0.000 2.270 48 K HA 0.565 4.874 4.320 -0.019 0.000 0.255 48 K C 0.334 176.892 176.600 -0.071 0.000 0.936 48 K CA -0.489 55.750 56.287 -0.081 0.000 0.809 48 K CB 1.724 34.192 32.500 -0.053 0.000 1.131 48 K HN 0.906 nan 8.250 nan 0.000 0.427 49 T N -0.853 113.654 114.554 -0.077 0.000 2.932 49 T HA 0.067 4.405 4.350 -0.019 0.000 0.312 49 T C 0.939 175.614 174.700 -0.041 0.000 1.071 49 T CA -0.476 61.581 62.100 -0.072 0.000 1.128 49 T CB 0.484 69.290 68.868 -0.102 0.000 0.984 49 T HN 0.546 nan 8.240 nan 0.000 0.549 50 S N 1.491 117.178 115.700 -0.022 0.000 2.652 50 S HA 0.218 4.677 4.470 -0.019 0.000 0.267 50 S C 1.169 175.765 174.600 -0.007 0.000 1.201 50 S CA -0.822 57.375 58.200 -0.005 0.000 0.996 50 S CB 0.405 63.618 63.200 0.022 0.000 1.054 50 S HN 0.731 nan 8.310 nan 0.000 0.561 51 E N 0.759 120.959 120.200 -0.001 0.000 2.267 51 E HA -0.098 4.241 4.350 -0.019 0.000 0.197 51 E C 1.916 178.517 176.600 0.001 0.000 0.998 51 E CA 1.431 57.832 56.400 0.001 0.000 0.830 51 E CB -0.479 29.221 29.700 0.001 0.000 0.751 51 E HN 0.767 nan 8.360 nan 0.000 0.491 52 S N -1.320 114.383 115.700 0.005 0.000 2.556 52 S HA 0.264 4.723 4.470 -0.019 0.000 0.216 52 S C 1.447 176.043 174.600 -0.007 0.000 0.970 52 S CA 0.493 58.698 58.200 0.008 0.000 0.912 52 S CB 0.456 63.671 63.200 0.025 0.000 0.790 52 S HN 0.240 nan 8.310 nan 0.000 0.504 53 G N 0.604 109.389 108.800 -0.025 0.000 2.143 53 G HA2 -0.233 3.716 3.960 -0.019 0.000 0.248 53 G HA3 -0.233 3.716 3.960 -0.019 0.000 0.248 53 G C -0.312 174.543 174.900 -0.074 0.000 0.991 53 G CA 0.282 45.344 45.100 -0.064 0.000 0.689 53 G HN 0.628 nan 8.290 nan 0.000 0.522 54 E N -1.022 119.152 120.200 -0.043 0.000 2.207 54 E HA 0.698 5.037 4.350 -0.019 0.000 0.270 54 E C -0.926 175.622 176.600 -0.086 0.000 0.927 54 E CA -1.107 55.240 56.400 -0.089 0.000 0.799 54 E CB 2.252 31.941 29.700 -0.019 0.000 1.172 54 E HN 0.167 nan 8.360 nan 0.000 0.404 55 L N 3.033 124.132 121.223 -0.207 0.000 2.372 55 L HA 0.311 4.639 4.340 -0.019 0.000 0.273 55 L C -1.285 175.429 176.870 -0.261 0.000 0.989 55 L CA -0.303 54.446 54.840 -0.151 0.000 0.841 55 L CB 0.678 42.654 42.059 -0.138 0.000 1.225 55 L HN 0.572 nan 8.230 nan 0.000 0.414 56 H N 3.086 122.114 119.070 -0.070 0.000 2.595 56 H HA 0.552 5.097 4.556 -0.018 0.000 0.346 56 H C 0.717 176.000 175.328 -0.075 0.000 1.181 56 H CA 0.021 56.028 56.048 -0.069 0.000 1.242 56 H CB 1.942 31.671 29.762 -0.056 0.000 1.652 56 H HN 0.778 nan 8.280 nan 0.000 0.548 57 G N 0.976 109.808 108.800 0.053 0.000 2.160 57 G HA2 -0.267 3.682 3.960 -0.019 0.000 0.251 57 G HA3 -0.267 3.682 3.960 -0.019 0.000 0.251 57 G C 1.079 175.944 174.900 -0.058 0.000 1.008 57 G CA 0.570 45.667 45.100 -0.006 0.000 0.724 57 G HN 0.541 nan 8.290 nan 0.000 0.514 58 L N -1.072 120.101 121.223 -0.083 0.000 2.083 58 L HA 0.172 4.501 4.340 -0.019 0.000 0.209 58 L C 1.735 178.528 176.870 -0.128 0.000 1.083 58 L CA 2.000 56.775 54.840 -0.108 0.000 0.752 58 L CB -0.068 41.931 42.059 -0.100 0.000 0.899 58 L HN 0.488 nan 8.230 nan 0.000 0.433 59 T N -2.413 112.080 114.554 -0.101 0.000 2.665 59 T HA 0.421 4.759 4.350 -0.019 0.000 0.303 59 T C -1.021 173.661 174.700 -0.029 0.000 1.334 59 T CA -0.147 61.910 62.100 -0.073 0.000 1.011 59 T CB 1.630 70.540 68.868 0.069 0.000 1.573 59 T HN 0.147 nan 8.240 nan 0.000 0.492 60 T N -0.887 113.691 114.554 0.041 0.000 2.916 60 T HA 0.548 4.887 4.350 -0.019 0.000 0.292 60 T C 0.847 175.629 174.700 0.136 0.000 1.064 60 T CA -0.701 61.434 62.100 0.059 0.000 1.011 60 T CB 1.740 70.636 68.868 0.046 0.000 1.152 60 T HN 0.621 nan 8.240 nan 0.000 0.510 61 E N 0.341 120.616 120.200 0.124 0.000 2.118 61 E HA -0.221 4.118 4.350 -0.019 0.000 0.195 61 E C 1.669 178.377 176.600 0.179 0.000 0.992 61 E CA 1.459 57.962 56.400 0.171 0.000 0.804 61 E CB -0.046 29.730 29.700 0.125 0.000 0.741 61 E HN 0.794 nan 8.360 nan 0.000 0.458 62 E N 0.988 121.268 120.200 0.134 0.000 2.077 62 E HA -0.186 4.153 4.350 -0.019 0.000 0.193 62 E C 1.659 178.358 176.600 0.164 0.000 0.989 62 E CA 1.268 57.741 56.400 0.122 0.000 0.800 62 E CB 0.131 29.881 29.700 0.085 0.000 0.746 62 E HN 0.271 nan 8.360 nan 0.000 0.452 63 E N -1.044 119.284 120.200 0.213 0.000 2.230 63 E HA -0.060 4.278 4.350 -0.019 0.000 0.192 63 E C 0.064 176.964 176.600 0.500 0.000 0.987 63 E CA -0.027 56.553 56.400 0.300 0.000 0.841 63 E CB 0.042 29.877 29.700 0.225 0.000 0.783 63 E HN 0.153 nan 8.360 nan 0.000 0.481 64 F N 2.980 123.088 119.950 0.263 0.000 2.640 64 F HA 0.100 4.615 4.527 -0.019 0.000 0.354 64 F C 0.254 176.119 175.800 0.108 0.000 1.213 64 F CA -1.190 56.913 58.000 0.171 0.000 1.314 64 F CB -0.299 38.732 39.000 0.052 0.000 1.679 64 F HN -0.302 nan 8.300 nan 0.000 0.622 65 V N 0.172 120.107 119.914 0.035 0.000 3.264 65 V HA 0.288 4.397 4.120 -0.019 0.000 0.304 65 V C 0.522 176.519 176.094 -0.161 0.000 1.086 65 V CA -1.133 61.146 62.300 -0.035 0.000 1.090 65 V CB 0.543 32.379 31.823 0.022 0.000 1.112 65 V HN 0.431 nan 8.190 nan 0.000 0.472 66 E N 1.120 121.253 120.200 -0.112 0.000 2.442 66 E HA 0.457 4.796 4.350 -0.019 0.000 0.262 66 E C 0.383 176.900 176.600 -0.138 0.000 1.004 66 E CA 1.037 57.370 56.400 -0.112 0.000 0.928 66 E CB 0.501 30.168 29.700 -0.055 0.000 0.937 66 E HN 1.218 nan 8.360 nan 0.000 0.446 67 G N 1.605 110.311 108.800 -0.157 0.000 2.341 67 G HA2 0.186 4.135 3.960 -0.019 0.000 0.293 67 G HA3 0.186 4.135 3.960 -0.019 0.000 0.293 67 G C -1.344 173.363 174.900 -0.320 0.000 1.298 67 G CA -1.076 43.850 45.100 -0.289 0.000 0.868 67 G HN 0.391 nan 8.290 nan 0.000 0.540 68 I N 0.743 121.066 120.570 -0.413 0.000 2.336 68 I HA 0.492 4.651 4.170 -0.019 0.000 0.292 68 I C -0.808 175.046 176.117 -0.437 0.000 0.991 68 I CA -0.597 60.524 61.300 -0.298 0.000 1.227 68 I CB 1.224 39.137 38.000 -0.146 0.000 1.366 68 I HN 0.401 nan 8.210 nan 0.000 0.466 69 Y N 4.800 124.869 120.300 -0.385 0.000 2.524 69 Y HA 0.492 5.030 4.550 -0.019 0.000 0.344 69 Y C -0.077 175.641 175.900 -0.304 0.000 1.012 69 Y CA -0.903 56.981 58.100 -0.361 0.000 1.068 69 Y CB 1.912 39.959 38.460 -0.689 0.000 1.249 69 Y HN 0.380 nan 8.280 nan 0.000 0.468 70 K N 1.773 122.133 120.400 -0.068 0.000 2.376 70 K HA 0.702 5.011 4.320 -0.019 0.000 0.257 70 K C -2.056 174.576 176.600 0.055 0.000 0.939 70 K CA -0.601 55.557 56.287 -0.215 0.000 0.809 70 K CB 1.387 33.337 32.500 -0.916 0.000 1.121 70 K HN 0.538 nan 8.250 nan 0.000 0.425 71 V N 4.044 124.023 119.914 0.108 0.000 2.328 71 V HA 0.250 4.359 4.120 -0.019 0.000 0.278 71 V C -0.390 175.732 176.094 0.047 0.000 1.021 71 V CA -0.672 61.695 62.300 0.112 0.000 0.838 71 V CB 1.103 33.011 31.823 0.141 0.000 0.999 71 V HN 0.825 nan 8.190 nan 0.000 0.447 72 E N 5.165 125.402 120.200 0.061 0.000 2.151 72 E HA 0.593 4.931 4.350 -0.019 0.000 0.275 72 E C -1.178 175.423 176.600 0.003 0.000 0.936 72 E CA -0.584 55.808 56.400 -0.014 0.000 0.777 72 E CB 1.299 30.977 29.700 -0.036 0.000 1.108 72 E HN 0.657 nan 8.360 nan 0.000 0.401 73 I N 3.666 124.214 120.570 -0.036 0.000 2.378 73 I HA 0.138 4.297 4.170 -0.019 0.000 0.291 73 I C -0.264 175.849 176.117 -0.006 0.000 0.992 73 I CA -0.776 60.496 61.300 -0.047 0.000 1.154 73 I CB 1.547 39.476 38.000 -0.119 0.000 1.315 73 I HN 0.522 nan 8.210 nan 0.000 0.448 74 D N 4.682 125.095 120.400 0.022 0.000 2.608 74 D HA 0.005 4.634 4.640 -0.019 0.000 0.224 74 D C 1.495 177.829 176.300 0.057 0.000 1.123 74 D CA -0.102 53.938 54.000 0.066 0.000 1.030 74 D CB 0.473 41.322 40.800 0.081 0.000 1.093 74 D HN 0.685 nan 8.370 nan 0.000 0.497 75 T N -0.446 114.145 114.554 0.061 0.000 2.821 75 T HA -0.194 4.145 4.350 -0.019 0.000 0.267 75 T C 1.820 176.649 174.700 0.214 0.000 1.046 75 T CA 0.973 63.121 62.100 0.081 0.000 1.139 75 T CB -0.072 68.874 68.868 0.130 0.000 0.871 75 T HN 0.274 nan 8.240 nan 0.000 0.454 76 K N 1.051 121.581 120.400 0.217 0.000 2.032 76 K HA -0.091 4.218 4.320 -0.019 0.000 0.209 76 K C 2.570 179.277 176.600 0.178 0.000 1.048 76 K CA 1.594 58.016 56.287 0.224 0.000 0.927 76 K CB -0.365 32.215 32.500 0.134 0.000 0.712 76 K HN 0.359 nan 8.250 nan 0.000 0.441 77 S N -0.006 115.767 115.700 0.122 0.000 2.382 77 S HA -0.175 4.284 4.470 -0.019 0.000 0.228 77 S C 1.567 176.203 174.600 0.061 0.000 1.027 77 S CA 1.245 59.495 58.200 0.083 0.000 0.991 77 S CB -0.482 62.760 63.200 0.069 0.000 0.823 77 S HN 0.427 nan 8.310 nan 0.000 0.469 78 Y N 0.901 121.147 120.300 -0.090 0.000 2.097 78 Y HA -0.204 4.334 4.550 -0.020 0.000 0.282 78 Y C 1.885 177.662 175.900 -0.205 0.000 1.152 78 Y CA 1.354 59.317 58.100 -0.229 0.000 1.136 78 Y CB -0.612 37.589 38.460 -0.431 0.000 0.975 78 Y HN 0.280 nan 8.280 nan 0.000 0.498 79 W N 0.692 121.995 121.300 0.005 0.000 2.381 79 W HA -0.107 4.544 4.660 -0.015 0.000 0.301 79 W C 2.450 178.917 176.519 -0.087 0.000 1.205 79 W CA 1.200 58.505 57.345 -0.068 0.000 1.285 79 W CB -0.206 29.290 29.460 0.061 0.000 1.133 79 W HN -0.107 nan 8.180 nan 0.000 0.521 80 K N 0.169 120.668 120.400 0.165 0.000 2.103 80 K HA -0.153 4.156 4.320 -0.019 0.000 0.207 80 K C 2.200 178.812 176.600 0.020 0.000 1.048 80 K CA 1.433 57.772 56.287 0.086 0.000 0.930 80 K CB -0.514 32.030 32.500 0.073 0.000 0.716 80 K HN 0.115 nan 8.250 nan 0.000 0.444 81 A N 0.927 123.723 122.820 -0.041 0.000 2.070 81 A HA -0.084 4.225 4.320 -0.019 0.000 0.220 81 A C 1.827 179.356 177.584 -0.092 0.000 1.159 81 A CA 1.101 53.093 52.037 -0.074 0.000 0.656 81 A CB -0.352 18.585 19.000 -0.105 0.000 0.800 81 A HN 0.189 nan 8.150 nan 0.000 0.453 82 L N -1.164 119.988 121.223 -0.118 0.000 2.591 82 L HA 0.195 4.524 4.340 -0.019 0.000 0.228 82 L C 1.541 178.423 176.870 0.019 0.000 1.133 82 L CA 0.459 55.257 54.840 -0.070 0.000 0.880 82 L CB -0.152 41.849 42.059 -0.096 0.000 1.033 82 L HN 0.553 nan 8.230 nan 0.000 0.450 83 G N 1.191 110.009 108.800 0.030 0.000 2.176 83 G HA2 -0.286 3.663 3.960 -0.019 0.000 0.252 83 G HA3 -0.286 3.663 3.960 -0.019 0.000 0.252 83 G C -0.003 174.938 174.900 0.069 0.000 1.024 83 G CA 0.008 45.135 45.100 0.044 0.000 0.755 83 G HN 0.319 nan 8.290 nan 0.000 0.507 84 I N 0.597 121.235 120.570 0.113 0.000 2.433 84 I HA 0.462 4.621 4.170 -0.019 0.000 0.292 84 I C 0.533 176.709 176.117 0.097 0.000 1.001 84 I CA -0.765 60.601 61.300 0.109 0.000 1.119 84 I CB 2.100 40.200 38.000 0.167 0.000 1.289 84 I HN 0.098 nan 8.210 nan 0.000 0.438 85 S N 7.653 123.380 115.700 0.044 0.000 2.439 85 S HA 0.457 4.916 4.470 -0.019 0.000 0.282 85 S C -2.176 172.383 174.600 -0.069 0.000 1.170 85 S CA -1.060 57.154 58.200 0.022 0.000 1.054 85 S CB 0.247 63.468 63.200 0.035 0.000 0.956 85 S HN 0.389 nan 8.310 nan 0.000 0.490 86 P HA 0.350 nan 4.420 nan 0.000 0.287 86 P C 0.262 177.369 177.300 -0.322 0.000 1.292 86 P CA -0.758 62.177 63.100 -0.274 0.000 0.879 86 P CB 0.843 32.519 31.700 -0.041 0.000 1.214 87 F N 0.432 119.959 119.950 -0.706 0.000 2.179 87 F HA 0.082 4.605 4.527 -0.006 0.000 0.292 87 F C 0.865 176.421 175.800 -0.407 0.000 1.089 87 F CA 0.995 58.556 58.000 -0.732 0.000 1.295 87 F CB -0.615 37.764 39.000 -1.035 0.000 1.041 87 F HN 0.281 nan 8.300 nan 0.000 0.487 88 H N 0.404 119.396 119.070 -0.131 0.000 2.511 88 H HA 0.181 4.724 4.556 -0.022 0.000 0.346 88 H C 1.212 176.444 175.328 -0.159 0.000 1.128 88 H CA -0.208 55.743 56.048 -0.163 0.000 1.342 88 H CB 0.768 30.602 29.762 0.120 0.000 1.470 88 H HN 0.032 nan 8.280 nan 0.000 0.546 89 E N 1.211 121.327 120.200 -0.139 0.000 2.150 89 E HA -0.069 4.270 4.350 -0.019 0.000 0.193 89 E C -0.095 176.491 176.600 -0.023 0.000 0.985 89 E CA 1.161 57.477 56.400 -0.141 0.000 0.814 89 E CB 0.044 29.576 29.700 -0.280 0.000 0.752 89 E HN 0.798 nan 8.360 nan 0.000 0.466 90 H N -3.566 115.538 119.070 0.058 0.000 2.904 90 H HA 0.623 5.169 4.556 -0.017 0.000 0.290 90 H C -1.415 173.856 175.328 -0.096 0.000 1.437 90 H CA -0.626 55.417 56.048 -0.007 0.000 1.147 90 H CB 0.630 30.377 29.762 -0.025 0.000 1.824 90 H HN -0.021 nan 8.280 nan 0.000 0.505 91 A N 0.999 123.790 122.820 -0.047 0.000 2.318 91 A HA 0.686 4.995 4.320 -0.019 0.000 0.324 91 A C -1.009 176.531 177.584 -0.073 0.000 1.170 91 A CA -0.757 51.047 52.037 -0.388 0.000 0.810 91 A CB 0.651 19.070 19.000 -0.968 0.000 1.198 91 A HN 0.663 nan 8.150 nan 0.000 0.484 92 E N 1.391 121.612 120.200 0.035 0.000 2.234 92 E HA 0.572 4.911 4.350 -0.019 0.000 0.266 92 E C -1.251 175.398 176.600 0.081 0.000 0.877 92 E CA -1.022 55.404 56.400 0.044 0.000 0.758 92 E CB 1.208 30.933 29.700 0.041 0.000 1.170 92 E HN 0.183 nan 8.360 nan 0.000 0.415 93 V N 2.517 122.481 119.914 0.083 0.000 2.378 93 V HA 0.502 4.611 4.120 -0.019 0.000 0.288 93 V C -0.604 175.629 176.094 0.232 0.000 1.016 93 V CA -0.877 61.520 62.300 0.163 0.000 0.840 93 V CB 1.598 33.511 31.823 0.150 0.000 0.994 93 V HN 0.604 nan 8.190 nan 0.000 0.431 94 V N 6.686 126.746 119.914 0.243 0.000 2.487 94 V HA 0.735 4.844 4.120 -0.019 0.000 0.298 94 V C -0.539 175.762 176.094 0.345 0.000 1.028 94 V CA -0.524 61.908 62.300 0.221 0.000 0.860 94 V CB 1.324 33.241 31.823 0.156 0.000 0.991 94 V HN 0.833 nan 8.190 nan 0.000 0.427 95 F N 1.193 121.233 119.950 0.151 0.000 2.686 95 F HA 0.781 5.297 4.527 -0.019 0.000 0.311 95 F C -0.550 175.338 175.800 0.146 0.000 1.128 95 F CA -0.845 57.238 58.000 0.138 0.000 0.946 95 F CB 1.526 40.604 39.000 0.130 0.000 1.336 95 F HN 0.235 nan 8.300 nan 0.000 0.457 96 T N 2.110 116.799 114.554 0.224 0.000 2.795 96 T HA 0.705 5.044 4.350 -0.019 0.000 0.282 96 T C -0.129 174.705 174.700 0.223 0.000 0.980 96 T CA -0.229 61.928 62.100 0.095 0.000 1.012 96 T CB 1.190 70.110 68.868 0.086 0.000 0.936 96 T HN 0.908 nan 8.240 nan 0.000 0.457 97 A N 4.428 127.272 122.820 0.039 0.000 2.328 97 A HA 0.561 4.870 4.320 -0.019 0.000 0.284 97 A C 0.153 177.772 177.584 0.058 0.000 1.160 97 A CA -0.639 51.378 52.037 -0.033 0.000 0.818 97 A CB 0.165 18.829 19.000 -0.560 0.000 1.087 97 A HN 0.777 nan 8.150 nan 0.000 0.504 98 N N 2.031 120.858 118.700 0.212 0.000 2.346 98 N HA 0.169 4.898 4.740 -0.019 0.000 0.289 98 N C -0.731 174.873 175.510 0.157 0.000 1.027 98 N CA -0.488 52.652 53.050 0.149 0.000 0.864 98 N CB 2.062 40.639 38.487 0.151 0.000 1.370 98 N HN 0.573 nan 8.380 nan 0.000 0.481 99 D N 0.207 120.663 120.400 0.094 0.000 2.264 99 D HA -0.101 4.527 4.640 -0.019 0.000 0.208 99 D C 1.629 177.974 176.300 0.074 0.000 0.966 99 D CA 1.218 55.272 54.000 0.090 0.000 0.864 99 D CB 0.223 41.059 40.800 0.060 0.000 0.933 99 D HN 0.535 nan 8.370 nan 0.000 0.499 100 S N -0.625 115.113 115.700 0.062 0.000 2.527 100 S HA 0.136 4.595 4.470 -0.019 0.000 0.222 100 S C 1.326 175.949 174.600 0.039 0.000 0.985 100 S CA 0.076 58.303 58.200 0.045 0.000 0.921 100 S CB -0.056 63.166 63.200 0.037 0.000 0.772 100 S HN 0.136 nan 8.310 nan 0.000 0.529 101 G N 2.149 110.981 108.800 0.053 0.000 2.621 101 G HA2 0.527 4.476 3.960 -0.019 0.000 0.271 101 G HA3 0.527 4.476 3.960 -0.019 0.000 0.271 101 G C -2.764 172.126 174.900 -0.017 0.000 1.236 101 G CA -1.660 43.451 45.100 0.018 0.000 0.958 101 G HN 0.216 nan 8.290 nan 0.000 0.512 102 P HA 0.107 nan 4.420 nan 0.000 0.271 102 P C 0.548 177.759 177.300 -0.149 0.000 1.238 102 P CA -0.225 62.811 63.100 -0.107 0.000 0.794 102 P CB 0.583 32.202 31.700 -0.136 0.000 0.959 103 R N 0.379 120.830 120.500 -0.082 0.000 2.265 103 R HA 0.153 4.482 4.340 -0.019 0.000 0.194 103 R C 0.459 176.788 176.300 0.048 0.000 0.931 103 R CA 0.565 56.680 56.100 0.025 0.000 1.032 103 R CB 0.073 30.406 30.300 0.054 0.000 0.980 103 R HN 0.494 nan 8.270 nan 0.000 0.497 104 R N 0.626 121.071 120.500 -0.092 0.000 2.534 104 R HA 0.375 4.704 4.340 -0.019 0.000 0.301 104 R C -1.339 174.873 176.300 -0.147 0.000 0.961 104 R CA -0.627 55.463 56.100 -0.018 0.000 0.871 104 R CB 1.594 31.882 30.300 -0.020 0.000 1.170 104 R HN -0.101 nan 8.270 nan 0.000 0.446 105 Y N 0.565 120.837 120.300 -0.046 0.000 2.341 105 Y HA 0.311 4.849 4.550 -0.019 0.000 0.338 105 Y C 0.238 176.053 175.900 -0.142 0.000 0.965 105 Y CA -0.668 57.376 58.100 -0.094 0.000 1.108 105 Y CB 2.351 40.752 38.460 -0.097 0.000 1.180 105 Y HN 0.392 nan 8.280 nan 0.000 0.458 106 T N 5.295 119.834 114.554 -0.026 0.000 2.770 106 T HA 0.481 4.820 4.350 -0.019 0.000 0.283 106 T C -0.411 174.235 174.700 -0.091 0.000 0.988 106 T CA -0.520 61.539 62.100 -0.069 0.000 0.957 106 T CB 0.432 69.258 68.868 -0.070 0.000 0.930 106 T HN 0.263 nan 8.240 nan 0.000 0.443 107 I N 3.501 124.004 120.570 -0.111 0.000 2.307 107 I HA 0.528 4.687 4.170 -0.019 0.000 0.289 107 I C 0.437 176.503 176.117 -0.084 0.000 1.021 107 I CA -0.858 60.373 61.300 -0.115 0.000 1.224 107 I CB 0.440 38.366 38.000 -0.124 0.000 1.376 107 I HN 0.647 nan 8.210 nan 0.000 0.470 108 A N 5.739 128.522 122.820 -0.061 0.000 2.330 108 A HA 0.916 5.225 4.320 -0.019 0.000 0.327 108 A C -0.340 177.231 177.584 -0.022 0.000 1.155 108 A CA -0.498 51.511 52.037 -0.047 0.000 0.803 108 A CB 1.396 20.374 19.000 -0.036 0.000 1.208 108 A HN 0.791 nan 8.150 nan 0.000 0.477 109 A N 1.554 124.357 122.820 -0.027 0.000 2.393 109 A HA 0.680 4.989 4.320 -0.019 0.000 0.306 109 A C -1.368 176.222 177.584 0.010 0.000 1.050 109 A CA -0.420 51.619 52.037 0.003 0.000 0.724 109 A CB 1.201 20.174 19.000 -0.046 0.000 1.248 109 A HN 1.493 nan 8.150 nan 0.000 0.424 110 L N 3.221 124.488 121.223 0.073 0.000 2.319 110 L HA 0.655 4.984 4.340 -0.019 0.000 0.281 110 L C -1.244 175.729 176.870 0.172 0.000 1.005 110 L CA -0.240 54.655 54.840 0.091 0.000 0.828 110 L CB 0.908 43.019 42.059 0.087 0.000 1.227 110 L HN 0.621 nan 8.230 nan 0.000 0.415 111 L N 4.339 125.677 121.223 0.192 0.000 2.317 111 L HA 0.691 5.020 4.340 -0.019 0.000 0.281 111 L C -0.019 177.182 176.870 0.552 0.000 1.024 111 L CA -0.339 54.719 54.840 0.363 0.000 0.810 111 L CB 1.677 43.904 42.059 0.279 0.000 1.240 111 L HN 0.624 nan 8.230 nan 0.000 0.427 112 S N 1.994 117.996 115.700 0.503 0.000 2.632 112 S HA 0.460 4.918 4.470 -0.019 0.000 0.289 112 S C -2.067 172.510 174.600 -0.039 0.000 1.115 112 S CA -1.024 57.338 58.200 0.270 0.000 0.889 112 S CB 2.327 65.619 63.200 0.153 0.000 1.116 112 S HN 0.348 nan 8.310 nan 0.000 0.486 113 P HA -0.058 nan 4.420 nan 0.000 0.216 113 P C 0.080 177.235 177.300 -0.241 0.000 1.150 113 P CA 1.441 64.101 63.100 -0.734 0.000 0.837 113 P CB 0.044 31.406 31.700 -0.563 0.000 0.786 114 Y N -1.471 118.787 120.300 -0.069 0.000 2.584 114 Y HA 0.305 4.844 4.550 -0.019 0.000 0.254 114 Y C 0.774 176.735 175.900 0.102 0.000 1.177 114 Y CA -0.198 57.882 58.100 -0.033 0.000 1.216 114 Y CB 0.217 38.556 38.460 -0.202 0.000 1.172 114 Y HN -0.086 nan 8.280 nan 0.000 0.529 115 S N -0.514 115.394 115.700 0.347 0.000 2.570 115 S HA 0.734 5.193 4.470 -0.019 0.000 0.270 115 S C -1.399 173.384 174.600 0.305 0.000 1.149 115 S CA -0.723 57.638 58.200 0.269 0.000 0.837 115 S CB 1.740 65.012 63.200 0.119 0.000 1.124 115 S HN 0.213 nan 8.310 nan 0.000 0.465 116 Y N -1.286 119.066 120.300 0.088 0.000 2.571 116 Y HA 0.862 5.406 4.550 -0.010 0.000 0.341 116 Y C -1.039 174.879 175.900 0.030 0.000 1.076 116 Y CA -0.959 57.170 58.100 0.048 0.000 1.029 116 Y CB 1.158 39.616 38.460 -0.004 0.000 1.308 116 Y HN 0.689 nan 8.280 nan 0.000 0.461 117 S N 1.232 117.050 115.700 0.197 0.000 2.536 117 S HA 0.761 5.220 4.470 -0.019 0.000 0.298 117 S C -1.004 173.703 174.600 0.178 0.000 1.083 117 S CA -0.742 57.525 58.200 0.111 0.000 0.995 117 S CB 1.910 65.150 63.200 0.066 0.000 1.058 117 S HN 0.836 nan 8.310 nan 0.000 0.488 118 T N 1.008 115.642 114.554 0.134 0.000 2.909 118 T HA 0.713 5.051 4.350 -0.019 0.000 0.299 118 T C -1.106 173.626 174.700 0.053 0.000 1.073 118 T CA -0.283 61.880 62.100 0.105 0.000 0.999 118 T CB 1.869 70.825 68.868 0.145 0.000 1.098 118 T HN 0.566 nan 8.240 nan 0.000 0.477 119 T N 1.484 116.051 114.554 0.022 0.000 2.883 119 T HA 0.782 5.120 4.350 -0.019 0.000 0.301 119 T C -1.517 173.166 174.700 -0.029 0.000 1.158 119 T CA -0.313 61.788 62.100 0.001 0.000 1.007 119 T CB 1.352 70.220 68.868 -0.000 0.000 1.186 119 T HN 0.935 nan 8.240 nan 0.000 0.499 120 A N 2.227 125.023 122.820 -0.040 0.000 2.331 120 A HA 0.759 5.068 4.320 -0.019 0.000 0.320 120 A C -1.008 176.539 177.584 -0.062 0.000 1.138 120 A CA -0.533 51.461 52.037 -0.072 0.000 0.790 120 A CB 1.167 20.114 19.000 -0.089 0.000 1.206 120 A HN 0.712 nan 8.150 nan 0.000 0.470 121 V N 3.166 123.036 119.914 -0.074 0.000 2.350 121 V HA 0.423 4.532 4.120 -0.019 0.000 0.285 121 V C -0.506 175.517 176.094 -0.117 0.000 1.014 121 V CA -0.506 61.749 62.300 -0.076 0.000 0.831 121 V CB 1.194 32.982 31.823 -0.059 0.000 1.000 121 V HN 0.607 nan 8.190 nan 0.000 0.433 122 V N 4.756 124.581 119.914 -0.149 0.000 2.350 122 V HA 0.714 4.823 4.120 -0.019 0.000 0.285 122 V C 0.309 176.286 176.094 -0.196 0.000 1.014 122 V CA -0.195 61.943 62.300 -0.270 0.000 0.831 122 V CB 1.618 33.240 31.823 -0.334 0.000 1.000 122 V HN 1.026 nan 8.190 nan 0.000 0.433 123 T N 1.400 115.843 114.554 -0.184 0.000 2.887 123 T HA 0.654 4.993 4.350 -0.019 0.000 0.292 123 T C -0.663 173.980 174.700 -0.095 0.000 1.087 123 T CA -0.895 61.139 62.100 -0.111 0.000 1.009 123 T CB 2.596 71.419 68.868 -0.074 0.000 1.203 123 T HN 0.385 nan 8.240 nan 0.000 0.518 124 N N 0.000 118.665 118.700 -0.058 0.000 1.763 124 N HA 0.000 4.729 4.740 -0.019 0.000 0.220 124 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 124 N CB 0.000 38.472 38.487 -0.024 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667