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 3esn_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 0.000 177.210 177.300 -0.150 0.000 1.155 11 P CA 0.000 63.076 63.100 -0.040 0.000 0.800 11 P CB 0.000 31.742 31.700 0.070 0.000 0.726 12 L N 1.432 122.478 121.223 -0.294 0.000 2.439 12 L HA 0.781 5.110 4.340 -0.018 0.000 0.270 12 L C -1.135 175.605 176.870 -0.217 0.000 0.972 12 L CA -0.372 54.274 54.840 -0.324 0.000 0.836 12 L CB 2.215 43.903 42.059 -0.619 0.000 1.255 12 L HN 0.009 nan 8.230 nan 0.000 0.404 13 M N 5.307 124.796 119.600 -0.185 0.000 2.393 13 M HA 0.610 5.079 4.480 -0.018 0.000 0.299 13 M C -1.865 174.313 176.300 -0.203 0.000 1.103 13 M CA -0.598 54.553 55.300 -0.248 0.000 0.910 13 M CB 2.194 34.617 32.600 -0.294 0.000 1.659 13 M HN 0.368 nan 8.290 nan 0.000 0.445 14 V N 4.404 124.193 119.914 -0.209 0.000 2.495 14 V HA 0.562 4.671 4.120 -0.018 0.000 0.298 14 V C -0.570 175.427 176.094 -0.161 0.000 1.031 14 V CA -0.801 61.408 62.300 -0.153 0.000 0.871 14 V CB 2.061 33.813 31.823 -0.119 0.000 0.988 14 V HN 0.832 nan 8.190 nan 0.000 0.432 15 K N 3.415 123.738 120.400 -0.128 0.000 2.397 15 K HA 0.808 5.117 4.320 -0.018 0.000 0.253 15 K C -1.843 174.696 176.600 -0.101 0.000 0.932 15 K CA -0.485 55.736 56.287 -0.111 0.000 0.795 15 K CB 2.200 34.646 32.500 -0.090 0.000 1.159 15 K HN 0.486 nan 8.250 nan 0.000 0.424 16 V N 5.516 125.359 119.914 -0.118 0.000 2.531 16 V HA 0.496 4.605 4.120 -0.018 0.000 0.301 16 V C -0.604 175.403 176.094 -0.146 0.000 1.034 16 V CA -0.878 61.332 62.300 -0.150 0.000 0.865 16 V CB 1.454 33.141 31.823 -0.226 0.000 0.995 16 V HN 0.699 nan 8.190 nan 0.000 0.424 17 L N 2.978 124.136 121.223 -0.108 0.000 2.341 17 L HA 0.697 5.026 4.340 -0.018 0.000 0.267 17 L C -0.947 175.897 176.870 -0.043 0.000 1.009 17 L CA -0.603 54.200 54.840 -0.062 0.000 0.819 17 L CB 2.388 44.441 42.059 -0.009 0.000 1.323 17 L HN 0.576 nan 8.230 nan 0.000 0.425 18 D N 0.795 121.204 120.400 0.016 0.000 2.425 18 D HA 0.405 5.034 4.640 -0.018 0.000 0.240 18 D C 0.241 176.654 176.300 0.189 0.000 1.080 18 D CA -0.391 53.687 54.000 0.129 0.000 0.836 18 D CB 2.279 43.166 40.800 0.145 0.000 1.125 18 D HN 0.591 nan 8.370 nan 0.000 0.525 19 A N 3.201 126.171 122.820 0.250 0.000 2.208 19 A HA 0.075 4.384 4.320 -0.018 0.000 0.209 19 A C 1.766 179.468 177.584 0.197 0.000 1.161 19 A CA 0.409 52.562 52.037 0.193 0.000 0.782 19 A CB 0.183 19.291 19.000 0.180 0.000 0.816 19 A HN 0.467 nan 8.150 nan 0.000 0.477 20 V N -0.473 119.611 119.914 0.283 0.000 2.500 20 V HA -0.053 4.055 4.120 -0.018 0.000 0.243 20 V C 2.342 178.548 176.094 0.187 0.000 1.039 20 V CA 1.497 63.937 62.300 0.234 0.000 1.053 20 V CB -0.497 31.516 31.823 0.316 0.000 0.695 20 V HN 0.501 nan 8.190 nan 0.000 0.463 21 R N 0.051 120.674 120.500 0.205 0.000 2.265 21 R HA 0.267 4.596 4.340 -0.018 0.000 0.194 21 R C 1.333 177.697 176.300 0.107 0.000 0.931 21 R CA 0.663 56.849 56.100 0.142 0.000 1.032 21 R CB 0.332 30.718 30.300 0.144 0.000 0.980 21 R HN 0.527 nan 8.270 nan 0.000 0.497 22 G N 2.385 111.252 108.800 0.112 0.000 2.324 22 G HA2 -0.270 3.679 3.960 -0.018 0.000 0.292 22 G HA3 -0.270 3.679 3.960 -0.018 0.000 0.292 22 G C -0.173 174.766 174.900 0.064 0.000 1.079 22 G CA 0.572 45.720 45.100 0.079 0.000 1.026 22 G HN 0.450 nan 8.290 nan 0.000 0.506 23 S N -1.456 114.285 115.700 0.068 0.000 2.607 23 S HA 0.877 5.336 4.470 -0.018 0.000 0.273 23 S C -3.080 171.539 174.600 0.030 0.000 1.148 23 S CA -1.426 56.804 58.200 0.050 0.000 0.833 23 S CB 2.841 66.078 63.200 0.061 0.000 1.130 23 S HN 0.115 nan 8.310 nan 0.000 0.470 24 P HA 0.358 nan 4.420 nan 0.000 0.269 24 P C -1.034 176.245 177.300 -0.035 0.000 1.215 24 P CA -0.169 62.919 63.100 -0.020 0.000 0.780 24 P CB 0.271 31.962 31.700 -0.014 0.000 0.898 25 A N 3.638 126.373 122.820 -0.142 0.000 2.366 25 A HA 0.421 4.730 4.320 -0.018 0.000 0.322 25 A C 0.008 177.473 177.584 -0.199 0.000 1.397 25 A CA -0.472 51.370 52.037 -0.326 0.000 0.984 25 A CB -0.807 17.703 19.000 -0.816 0.000 1.149 25 A HN 0.442 nan 8.150 nan 0.000 0.540 26 I N 2.002 122.571 120.570 -0.002 0.000 2.428 26 I HA 0.218 4.377 4.170 -0.018 0.000 0.296 26 I C 0.421 176.564 176.117 0.045 0.000 0.985 26 I CA -0.544 60.765 61.300 0.014 0.000 1.260 26 I CB 0.877 38.898 38.000 0.035 0.000 1.389 26 I HN 0.711 nan 8.210 nan 0.000 0.484 27 N N 2.550 121.252 118.700 0.003 0.000 2.747 27 N HA -0.135 4.594 4.740 -0.018 0.000 0.249 27 N C -0.834 174.684 175.510 0.014 0.000 1.107 27 N CA 0.343 53.398 53.050 0.008 0.000 0.707 27 N CB -0.804 37.697 38.487 0.024 0.000 1.054 27 N HN 0.267 nan 8.380 nan 0.000 0.555 28 V N 0.681 120.572 119.914 -0.038 0.000 2.461 28 V HA 0.549 4.658 4.120 -0.018 0.000 0.275 28 V C 1.055 177.112 176.094 -0.062 0.000 1.047 28 V CA -0.634 61.627 62.300 -0.065 0.000 0.955 28 V CB 1.477 33.172 31.823 -0.213 0.000 0.988 28 V HN 0.358 nan 8.190 nan 0.000 0.471 29 A N 5.387 128.193 122.820 -0.024 0.000 2.440 29 A HA 0.618 4.927 4.320 -0.018 0.000 0.251 29 A C -0.374 177.193 177.584 -0.030 0.000 1.089 29 A CA -0.163 51.857 52.037 -0.028 0.000 0.779 29 A CB 0.416 19.453 19.000 0.062 0.000 1.022 29 A HN 0.725 nan 8.150 nan 0.000 0.492 30 V N 4.656 124.494 119.914 -0.126 0.000 2.623 30 V HA 0.378 4.487 4.120 -0.018 0.000 0.304 30 V C -0.662 175.281 176.094 -0.252 0.000 1.054 30 V CA -0.572 61.667 62.300 -0.102 0.000 0.882 30 V CB 1.662 33.417 31.823 -0.113 0.000 1.002 30 V HN 0.969 nan 8.190 nan 0.000 0.424 31 H N 2.948 121.957 119.070 -0.101 0.000 2.529 31 H HA 0.627 5.171 4.556 -0.019 0.000 0.348 31 H C -1.112 174.050 175.328 -0.277 0.000 1.079 31 H CA -0.506 55.405 56.048 -0.229 0.000 1.198 31 H CB 2.600 32.218 29.762 -0.239 0.000 1.521 31 H HN 0.406 nan 8.280 nan 0.000 0.514 32 V N 4.700 124.459 119.914 -0.259 0.000 2.483 32 V HA 0.349 4.458 4.120 -0.018 0.000 0.295 32 V C -0.529 175.396 176.094 -0.280 0.000 1.035 32 V CA -0.552 61.702 62.300 -0.077 0.000 0.896 32 V CB 1.004 32.929 31.823 0.169 0.000 0.986 32 V HN 0.478 nan 8.190 nan 0.000 0.447 33 F N 2.676 122.726 119.950 0.168 0.000 2.577 33 F HA 0.718 5.234 4.527 -0.019 0.000 0.318 33 F C 0.121 176.025 175.800 0.174 0.000 1.065 33 F CA -0.809 57.313 58.000 0.203 0.000 0.929 33 F CB 1.980 41.040 39.000 0.099 0.000 1.237 33 F HN 0.308 nan 8.300 nan 0.000 0.468 34 R N 1.681 122.367 120.500 0.309 0.000 2.562 34 R HA 0.390 4.718 4.340 -0.018 0.000 0.298 34 R C -0.875 175.450 176.300 0.042 0.000 0.961 34 R CA -0.907 55.115 56.100 -0.130 0.000 0.881 34 R CB 1.531 31.521 30.300 -0.518 0.000 1.159 34 R HN 0.695 nan 8.270 nan 0.000 0.450 35 K N 2.596 122.896 120.400 -0.168 0.000 2.383 35 K HA 0.227 4.536 4.320 -0.018 0.000 0.286 35 K C -0.632 175.781 176.600 -0.312 0.000 1.051 35 K CA -0.073 55.949 56.287 -0.442 0.000 0.974 35 K CB 0.990 33.076 32.500 -0.690 0.000 0.968 35 K HN 0.662 nan 8.250 nan 0.000 0.475 36 A N 3.255 125.919 122.820 -0.261 0.000 2.257 36 A HA 0.455 4.764 4.320 -0.018 0.000 0.289 36 A C 1.074 178.546 177.584 -0.186 0.000 1.095 36 A CA 0.278 52.213 52.037 -0.170 0.000 0.836 36 A CB 0.679 19.617 19.000 -0.103 0.000 1.111 36 A HN 0.909 nan 8.150 nan 0.000 0.497 37 A N 0.008 122.750 122.820 -0.130 0.000 1.978 37 A HA -0.122 4.187 4.320 -0.018 0.000 0.220 37 A C 1.271 178.782 177.584 -0.122 0.000 1.170 37 A CA 2.092 54.059 52.037 -0.116 0.000 0.636 37 A CB -0.613 18.339 19.000 -0.081 0.000 0.810 37 A HN 0.868 nan 8.150 nan 0.000 0.448 38 D N -2.354 117.973 120.400 -0.122 0.000 2.325 38 D HA 0.120 4.749 4.640 -0.018 0.000 0.225 38 D C -0.245 175.959 176.300 -0.160 0.000 1.096 38 D CA 0.541 54.472 54.000 -0.116 0.000 0.844 38 D CB -0.184 40.565 40.800 -0.086 0.000 0.925 38 D HN 0.264 nan 8.370 nan 0.000 0.513 39 D N -0.599 119.666 120.400 -0.226 0.000 3.006 39 D HA -0.150 4.479 4.640 -0.018 0.000 0.205 39 D C -0.120 175.923 176.300 -0.428 0.000 1.075 39 D CA 1.447 55.251 54.000 -0.328 0.000 1.000 39 D CB -1.882 38.772 40.800 -0.244 0.000 1.097 39 D HN 0.583 nan 8.370 nan 0.000 0.426 40 T N -3.025 111.335 114.554 -0.324 0.000 2.899 40 T HA 0.451 4.790 4.350 -0.018 0.000 0.284 40 T C 0.253 174.744 174.700 -0.349 0.000 1.004 40 T CA -0.581 61.343 62.100 -0.294 0.000 1.043 40 T CB 0.952 69.753 68.868 -0.112 0.000 1.013 40 T HN 0.181 nan 8.240 nan 0.000 0.518 41 W N 1.905 123.155 121.300 -0.082 0.000 2.357 41 W HA 0.353 5.001 4.660 -0.019 0.000 0.317 41 W C 0.587 177.161 176.519 0.091 0.000 1.101 41 W CA -0.864 56.444 57.345 -0.060 0.000 1.380 41 W CB 0.448 29.744 29.460 -0.273 0.000 1.266 41 W HN 0.809 nan 8.180 nan 0.000 0.419 42 E N 4.353 124.783 120.200 0.383 0.000 2.227 42 E HA 0.400 4.738 4.350 -0.018 0.000 0.282 42 E C -2.466 174.417 176.600 0.472 0.000 1.015 42 E CA -2.413 54.192 56.400 0.342 0.000 0.823 42 E CB 1.102 30.917 29.700 0.192 0.000 1.081 42 E HN 0.066 nan 8.360 nan 0.000 0.396 43 P HA -0.071 nan 4.420 nan 0.000 0.264 43 P C -1.226 176.178 177.300 0.174 0.000 1.183 43 P CA 0.234 63.431 63.100 0.160 0.000 0.763 43 P CB 0.242 32.012 31.700 0.118 0.000 0.807 44 F N 3.336 123.240 119.950 -0.076 0.000 2.531 44 F HA 0.594 5.110 4.527 -0.018 0.000 0.273 44 F C -0.037 175.749 175.800 -0.023 0.000 0.960 44 F CA 0.496 58.508 58.000 0.019 0.000 1.207 44 F CB 0.420 39.508 39.000 0.146 0.000 1.012 44 F HN 0.365 nan 8.300 nan 0.000 0.738 45 A N -0.157 122.606 122.820 -0.096 0.000 2.608 45 A HA 0.671 4.980 4.320 -0.018 0.000 0.292 45 A C -1.107 176.365 177.584 -0.187 0.000 1.066 45 A CA 0.099 52.020 52.037 -0.192 0.000 0.676 45 A CB 0.693 19.580 19.000 -0.188 0.000 1.277 45 A HN 0.561 nan 8.150 nan 0.000 0.413 46 S N -0.590 114.977 115.700 -0.222 0.000 2.615 46 S HA 0.987 5.446 4.470 -0.018 0.000 0.269 46 S C -0.176 174.267 174.600 -0.262 0.000 1.161 46 S CA 0.008 58.011 58.200 -0.328 0.000 0.817 46 S CB 1.141 64.002 63.200 -0.565 0.000 1.131 46 S HN 2.709 nan 8.310 nan 0.000 0.467 47 G N 0.280 108.907 108.800 -0.288 0.000 2.340 47 G HA2 0.536 4.484 3.960 -0.018 0.000 0.299 47 G HA3 0.536 4.484 3.960 -0.018 0.000 0.299 47 G C -2.385 172.414 174.900 -0.168 0.000 1.291 47 G CA -0.864 44.123 45.100 -0.188 0.000 0.841 47 G HN 0.638 nan 8.290 nan 0.000 0.500 48 K N 0.927 121.261 120.400 -0.110 0.000 2.371 48 K HA 0.580 4.889 4.320 -0.018 0.000 0.251 48 K C 0.133 176.691 176.600 -0.070 0.000 0.934 48 K CA -0.519 55.717 56.287 -0.084 0.000 0.798 48 K CB 1.872 34.338 32.500 -0.057 0.000 1.204 48 K HN 0.926 nan 8.250 nan 0.000 0.427 49 T N -0.971 113.538 114.554 -0.076 0.000 2.932 49 T HA 0.084 4.423 4.350 -0.018 0.000 0.312 49 T C 0.933 175.610 174.700 -0.038 0.000 1.071 49 T CA -0.472 61.588 62.100 -0.067 0.000 1.128 49 T CB 0.558 69.368 68.868 -0.096 0.000 0.984 49 T HN 0.558 nan 8.240 nan 0.000 0.549 50 S N 1.260 116.949 115.700 -0.018 0.000 2.652 50 S HA 0.244 4.703 4.470 -0.018 0.000 0.267 50 S C 1.117 175.713 174.600 -0.007 0.000 1.201 50 S CA -0.847 57.350 58.200 -0.005 0.000 0.996 50 S CB 0.451 63.661 63.200 0.017 0.000 1.054 50 S HN 0.763 nan 8.310 nan 0.000 0.561 51 E N 0.523 120.721 120.200 -0.003 0.000 2.333 51 E HA -0.100 4.239 4.350 -0.018 0.000 0.198 51 E C 1.767 178.367 176.600 0.000 0.000 1.007 51 E CA 1.299 57.698 56.400 -0.001 0.000 0.845 51 E CB -0.229 29.471 29.700 -0.001 0.000 0.766 51 E HN 0.765 nan 8.360 nan 0.000 0.507 52 S N -1.449 114.253 115.700 0.004 0.000 2.575 52 S HA 0.205 4.663 4.470 -0.018 0.000 0.215 52 S C 1.478 176.076 174.600 -0.004 0.000 0.966 52 S CA 0.483 58.688 58.200 0.007 0.000 0.911 52 S CB 0.649 63.862 63.200 0.023 0.000 0.780 52 S HN 0.265 nan 8.310 nan 0.000 0.514 53 G N 0.616 109.404 108.800 -0.020 0.000 2.159 53 G HA2 -0.235 3.714 3.960 -0.018 0.000 0.256 53 G HA3 -0.235 3.714 3.960 -0.018 0.000 0.256 53 G C -0.286 174.578 174.900 -0.060 0.000 0.977 53 G CA 0.221 45.288 45.100 -0.056 0.000 0.652 53 G HN 0.619 nan 8.290 nan 0.000 0.531 54 E N -0.750 119.438 120.200 -0.020 0.000 2.202 54 E HA 0.676 5.015 4.350 -0.018 0.000 0.272 54 E C -0.821 175.760 176.600 -0.032 0.000 0.951 54 E CA -1.024 55.351 56.400 -0.042 0.000 0.813 54 E CB 2.190 31.924 29.700 0.056 0.000 1.151 54 E HN 0.185 nan 8.360 nan 0.000 0.398 55 L N 3.307 124.440 121.223 -0.151 0.000 2.377 55 L HA 0.286 4.614 4.340 -0.018 0.000 0.270 55 L C -1.267 175.472 176.870 -0.218 0.000 0.991 55 L CA -0.320 54.452 54.840 -0.114 0.000 0.851 55 L CB 0.590 42.577 42.059 -0.119 0.000 1.218 55 L HN 0.562 nan 8.230 nan 0.000 0.420 56 H N 3.200 122.228 119.070 -0.069 0.000 2.544 56 H HA 0.537 5.082 4.556 -0.018 0.000 0.342 56 H C 0.743 176.028 175.328 -0.072 0.000 1.185 56 H CA 0.059 56.067 56.048 -0.067 0.000 1.264 56 H CB 1.906 31.634 29.762 -0.055 0.000 1.607 56 H HN 0.801 nan 8.280 nan 0.000 0.550 57 G N 1.290 110.121 108.800 0.052 0.000 2.160 57 G HA2 -0.264 3.685 3.960 -0.018 0.000 0.251 57 G HA3 -0.264 3.685 3.960 -0.018 0.000 0.251 57 G C 1.047 175.915 174.900 -0.053 0.000 1.008 57 G CA 0.523 45.621 45.100 -0.003 0.000 0.724 57 G HN 0.554 nan 8.290 nan 0.000 0.514 58 L N -1.074 120.101 121.223 -0.079 0.000 2.093 58 L HA 0.192 4.521 4.340 -0.018 0.000 0.208 58 L C 1.745 178.541 176.870 -0.123 0.000 1.085 58 L CA 2.020 56.798 54.840 -0.103 0.000 0.755 58 L CB -0.015 41.987 42.059 -0.094 0.000 0.904 58 L HN 0.490 nan 8.230 nan 0.000 0.435 59 T N -2.490 112.005 114.554 -0.098 0.000 2.671 59 T HA 0.430 4.769 4.350 -0.018 0.000 0.300 59 T C -0.962 173.722 174.700 -0.027 0.000 1.238 59 T CA -0.118 61.937 62.100 -0.074 0.000 1.020 59 T CB 1.614 70.513 68.868 0.051 0.000 1.503 59 T HN 0.153 nan 8.240 nan 0.000 0.497 60 T N -1.065 113.513 114.554 0.039 0.000 2.916 60 T HA 0.555 4.894 4.350 -0.018 0.000 0.292 60 T C 0.818 175.600 174.700 0.138 0.000 1.064 60 T CA -0.658 61.477 62.100 0.059 0.000 1.011 60 T CB 1.703 70.598 68.868 0.046 0.000 1.152 60 T HN 0.620 nan 8.240 nan 0.000 0.510 61 E N 0.214 120.488 120.200 0.124 0.000 2.085 61 E HA -0.199 4.140 4.350 -0.018 0.000 0.194 61 E C 1.716 178.427 176.600 0.186 0.000 0.994 61 E CA 1.397 57.901 56.400 0.173 0.000 0.801 61 E CB -0.047 29.727 29.700 0.124 0.000 0.743 61 E HN 0.793 nan 8.360 nan 0.000 0.453 62 E N 0.931 121.214 120.200 0.138 0.000 2.110 62 E HA -0.185 4.154 4.350 -0.018 0.000 0.193 62 E C 1.601 178.299 176.600 0.163 0.000 0.988 62 E CA 1.218 57.692 56.400 0.123 0.000 0.804 62 E CB 0.144 29.895 29.700 0.085 0.000 0.745 62 E HN 0.258 nan 8.360 nan 0.000 0.458 63 E N -1.045 119.281 120.200 0.209 0.000 2.230 63 E HA -0.053 4.286 4.350 -0.018 0.000 0.192 63 E C 0.020 176.922 176.600 0.503 0.000 0.987 63 E CA -0.006 56.569 56.400 0.291 0.000 0.841 63 E CB 0.042 29.864 29.700 0.203 0.000 0.783 63 E HN 0.147 nan 8.360 nan 0.000 0.481 64 F N 2.897 123.016 119.950 0.282 0.000 2.626 64 F HA 0.104 4.619 4.527 -0.019 0.000 0.353 64 F C 0.215 176.092 175.800 0.130 0.000 1.230 64 F CA -1.172 56.952 58.000 0.207 0.000 1.298 64 F CB -0.221 38.833 39.000 0.090 0.000 1.670 64 F HN -0.298 nan 8.300 nan 0.000 0.633 65 V N 0.443 120.369 119.914 0.019 0.000 3.083 65 V HA 0.336 4.445 4.120 -0.018 0.000 0.306 65 V C 0.495 176.483 176.094 -0.176 0.000 1.077 65 V CA -1.112 61.159 62.300 -0.049 0.000 1.073 65 V CB 0.683 32.517 31.823 0.018 0.000 1.081 65 V HN 0.443 nan 8.190 nan 0.000 0.474 66 E N 1.192 121.321 120.200 -0.118 0.000 2.467 66 E HA 0.450 4.789 4.350 -0.018 0.000 0.264 66 E C 0.406 176.926 176.600 -0.133 0.000 1.020 66 E CA 1.093 57.425 56.400 -0.114 0.000 0.945 66 E CB 0.483 30.152 29.700 -0.052 0.000 0.942 66 E HN 1.245 nan 8.360 nan 0.000 0.449 67 G N 1.469 110.185 108.800 -0.141 0.000 2.343 67 G HA2 0.151 4.100 3.960 -0.018 0.000 0.289 67 G HA3 0.151 4.100 3.960 -0.018 0.000 0.289 67 G C -1.345 173.381 174.900 -0.291 0.000 1.295 67 G CA -1.088 43.859 45.100 -0.255 0.000 0.869 67 G HN 0.396 nan 8.290 nan 0.000 0.522 68 I N 0.781 121.121 120.570 -0.383 0.000 2.331 68 I HA 0.494 4.653 4.170 -0.018 0.000 0.292 68 I C -0.802 175.054 176.117 -0.435 0.000 0.998 68 I CA -0.587 60.546 61.300 -0.278 0.000 1.267 68 I CB 1.178 39.100 38.000 -0.129 0.000 1.386 68 I HN 0.399 nan 8.210 nan 0.000 0.476 69 Y N 4.880 124.939 120.300 -0.402 0.000 2.485 69 Y HA 0.480 5.019 4.550 -0.019 0.000 0.345 69 Y C -0.062 175.633 175.900 -0.342 0.000 0.998 69 Y CA -0.896 56.976 58.100 -0.380 0.000 1.059 69 Y CB 1.875 39.920 38.460 -0.691 0.000 1.234 69 Y HN 0.382 nan 8.280 nan 0.000 0.461 70 K N 1.940 122.280 120.400 -0.101 0.000 2.376 70 K HA 0.699 5.008 4.320 -0.018 0.000 0.257 70 K C -2.036 174.585 176.600 0.036 0.000 0.939 70 K CA -0.596 55.542 56.287 -0.249 0.000 0.809 70 K CB 1.298 33.208 32.500 -0.983 0.000 1.121 70 K HN 0.537 nan 8.250 nan 0.000 0.425 71 V N 4.290 124.260 119.914 0.094 0.000 2.328 71 V HA 0.235 4.344 4.120 -0.018 0.000 0.278 71 V C -0.249 175.872 176.094 0.046 0.000 1.021 71 V CA -0.682 61.683 62.300 0.109 0.000 0.838 71 V CB 1.130 33.038 31.823 0.142 0.000 0.999 71 V HN 0.766 nan 8.190 nan 0.000 0.447 72 E N 5.666 125.906 120.200 0.066 0.000 2.151 72 E HA 0.492 4.831 4.350 -0.018 0.000 0.275 72 E C -1.316 175.292 176.600 0.014 0.000 0.936 72 E CA -0.527 55.871 56.400 -0.002 0.000 0.777 72 E CB 1.596 31.288 29.700 -0.013 0.000 1.108 72 E HN 0.638 nan 8.360 nan 0.000 0.401 73 I N 3.456 124.010 120.570 -0.028 0.000 2.362 73 I HA 0.111 4.270 4.170 -0.018 0.000 0.289 73 I C 0.076 176.192 176.117 -0.000 0.000 0.994 73 I CA -0.770 60.506 61.300 -0.040 0.000 1.158 73 I CB 1.489 39.419 38.000 -0.116 0.000 1.315 73 I HN 0.344 nan 8.210 nan 0.000 0.451 74 D N 4.721 125.137 120.400 0.028 0.000 2.608 74 D HA 0.015 4.644 4.640 -0.018 0.000 0.224 74 D C 1.486 177.822 176.300 0.060 0.000 1.123 74 D CA -0.088 53.955 54.000 0.071 0.000 1.030 74 D CB 0.521 41.373 40.800 0.087 0.000 1.093 74 D HN 0.679 nan 8.370 nan 0.000 0.497 75 T N -0.456 114.137 114.554 0.066 0.000 2.867 75 T HA -0.159 4.180 4.350 -0.018 0.000 0.268 75 T C 1.771 176.604 174.700 0.223 0.000 1.057 75 T CA 0.806 62.960 62.100 0.090 0.000 1.136 75 T CB 0.016 68.966 68.868 0.136 0.000 0.874 75 T HN 0.262 nan 8.240 nan 0.000 0.466 76 K N 1.010 121.539 120.400 0.214 0.000 2.025 76 K HA -0.042 4.267 4.320 -0.018 0.000 0.207 76 K C 2.555 179.260 176.600 0.176 0.000 1.049 76 K CA 1.372 57.793 56.287 0.222 0.000 0.933 76 K CB -0.288 32.295 32.500 0.139 0.000 0.714 76 K HN 0.331 nan 8.250 nan 0.000 0.438 77 S N 0.168 115.942 115.700 0.123 0.000 2.382 77 S HA -0.172 4.287 4.470 -0.018 0.000 0.228 77 S C 1.568 176.203 174.600 0.059 0.000 1.027 77 S CA 1.216 59.466 58.200 0.084 0.000 0.991 77 S CB -0.482 62.761 63.200 0.070 0.000 0.823 77 S HN 0.421 nan 8.310 nan 0.000 0.469 78 Y N 0.970 121.218 120.300 -0.086 0.000 2.097 78 Y HA -0.228 4.310 4.550 -0.020 0.000 0.282 78 Y C 1.886 177.663 175.900 -0.203 0.000 1.152 78 Y CA 1.424 59.389 58.100 -0.225 0.000 1.136 78 Y CB -0.653 37.557 38.460 -0.418 0.000 0.975 78 Y HN 0.290 nan 8.280 nan 0.000 0.498 79 W N 0.682 121.976 121.300 -0.010 0.000 2.381 79 W HA -0.117 4.535 4.660 -0.015 0.000 0.301 79 W C 2.432 178.893 176.519 -0.096 0.000 1.205 79 W CA 1.261 58.559 57.345 -0.078 0.000 1.285 79 W CB -0.187 29.303 29.460 0.051 0.000 1.133 79 W HN -0.095 nan 8.180 nan 0.000 0.521 80 K N 0.072 120.566 120.400 0.156 0.000 2.148 80 K HA -0.083 4.226 4.320 -0.018 0.000 0.204 80 K C 2.149 178.760 176.600 0.018 0.000 1.050 80 K CA 1.247 57.585 56.287 0.085 0.000 0.942 80 K CB -0.457 32.086 32.500 0.072 0.000 0.724 80 K HN 0.088 nan 8.250 nan 0.000 0.446 81 A N 0.815 123.609 122.820 -0.044 0.000 2.172 81 A HA -0.043 4.265 4.320 -0.018 0.000 0.216 81 A C 1.672 179.197 177.584 -0.099 0.000 1.154 81 A CA 0.967 52.958 52.037 -0.077 0.000 0.701 81 A CB -0.263 18.678 19.000 -0.099 0.000 0.789 81 A HN 0.180 nan 8.150 nan 0.000 0.465 82 L N -1.446 119.712 121.223 -0.109 0.000 2.667 82 L HA 0.263 4.592 4.340 -0.018 0.000 0.232 82 L C 1.464 178.347 176.870 0.023 0.000 1.138 82 L CA 0.414 55.213 54.840 -0.067 0.000 0.921 82 L CB 0.089 42.084 42.059 -0.106 0.000 1.180 82 L HN 0.503 nan 8.230 nan 0.000 0.487 83 G N 1.280 110.098 108.800 0.030 0.000 2.160 83 G HA2 -0.286 3.663 3.960 -0.018 0.000 0.251 83 G HA3 -0.286 3.663 3.960 -0.018 0.000 0.251 83 G C 0.028 174.967 174.900 0.066 0.000 1.008 83 G CA 0.099 45.225 45.100 0.043 0.000 0.724 83 G HN 0.326 nan 8.290 nan 0.000 0.514 84 I N 0.584 121.219 120.570 0.108 0.000 2.474 84 I HA 0.473 4.632 4.170 -0.018 0.000 0.294 84 I C 0.498 176.668 176.117 0.087 0.000 1.005 84 I CA -0.782 60.578 61.300 0.100 0.000 1.113 84 I CB 2.109 40.197 38.000 0.147 0.000 1.289 84 I HN 0.095 nan 8.210 nan 0.000 0.436 85 S N 7.521 123.239 115.700 0.031 0.000 2.439 85 S HA 0.490 4.949 4.470 -0.018 0.000 0.282 85 S C -2.213 172.334 174.600 -0.089 0.000 1.170 85 S CA -1.056 57.149 58.200 0.009 0.000 1.054 85 S CB 0.356 63.568 63.200 0.019 0.000 0.956 85 S HN 0.405 nan 8.310 nan 0.000 0.490 86 P HA 0.356 nan 4.420 nan 0.000 0.288 86 P C 0.243 177.363 177.300 -0.299 0.000 1.297 86 P CA -0.757 62.179 63.100 -0.273 0.000 0.864 86 P CB 0.861 32.529 31.700 -0.053 0.000 1.237 87 F N 0.428 119.971 119.950 -0.678 0.000 2.179 87 F HA 0.076 4.599 4.527 -0.008 0.000 0.292 87 F C 0.859 176.425 175.800 -0.390 0.000 1.089 87 F CA 0.965 58.556 58.000 -0.681 0.000 1.295 87 F CB -0.638 37.765 39.000 -0.994 0.000 1.041 87 F HN 0.280 nan 8.300 nan 0.000 0.487 88 H N 0.465 119.470 119.070 -0.107 0.000 2.511 88 H HA 0.168 4.712 4.556 -0.021 0.000 0.346 88 H C 1.226 176.470 175.328 -0.141 0.000 1.128 88 H CA -0.180 55.788 56.048 -0.134 0.000 1.342 88 H CB 0.739 30.579 29.762 0.131 0.000 1.470 88 H HN 0.040 nan 8.280 nan 0.000 0.546 89 E N 1.300 121.430 120.200 -0.117 0.000 2.150 89 E HA -0.074 4.265 4.350 -0.018 0.000 0.193 89 E C -0.053 176.531 176.600 -0.027 0.000 0.985 89 E CA 1.194 57.516 56.400 -0.130 0.000 0.814 89 E CB 0.040 29.598 29.700 -0.238 0.000 0.752 89 E HN 0.805 nan 8.360 nan 0.000 0.466 90 H N -3.474 115.633 119.070 0.062 0.000 2.876 90 H HA 0.622 5.168 4.556 -0.017 0.000 0.284 90 H C -1.462 173.807 175.328 -0.098 0.000 1.445 90 H CA -0.616 55.429 56.048 -0.004 0.000 1.141 90 H CB 0.593 30.342 29.762 -0.022 0.000 1.816 90 H HN -0.020 nan 8.280 nan 0.000 0.511 91 A N 0.943 123.744 122.820 -0.030 0.000 2.342 91 A HA 0.706 5.015 4.320 -0.018 0.000 0.323 91 A C -1.017 176.521 177.584 -0.076 0.000 1.125 91 A CA -0.665 51.144 52.037 -0.379 0.000 0.785 91 A CB 1.093 19.503 19.000 -0.983 0.000 1.221 91 A HN 0.787 nan 8.150 nan 0.000 0.463 92 E N 1.418 121.622 120.200 0.007 0.000 2.275 92 E HA 0.544 4.883 4.350 -0.018 0.000 0.270 92 E C -1.636 175.006 176.600 0.069 0.000 0.882 92 E CA -1.046 55.372 56.400 0.030 0.000 0.758 92 E CB 0.937 30.656 29.700 0.031 0.000 1.195 92 E HN 0.235 nan 8.360 nan 0.000 0.419 93 V N 2.395 122.355 119.914 0.076 0.000 2.378 93 V HA 0.452 4.561 4.120 -0.018 0.000 0.288 93 V C -0.495 175.735 176.094 0.227 0.000 1.016 93 V CA -0.854 61.541 62.300 0.159 0.000 0.840 93 V CB 1.529 33.442 31.823 0.150 0.000 0.994 93 V HN 0.599 nan 8.190 nan 0.000 0.431 94 V N 6.801 126.852 119.914 0.229 0.000 2.448 94 V HA 0.733 4.842 4.120 -0.018 0.000 0.295 94 V C -0.489 175.794 176.094 0.316 0.000 1.025 94 V CA -0.513 61.903 62.300 0.194 0.000 0.859 94 V CB 1.260 33.160 31.823 0.128 0.000 0.988 94 V HN 0.826 nan 8.190 nan 0.000 0.431 95 F N 1.173 121.205 119.950 0.136 0.000 2.686 95 F HA 0.786 5.301 4.527 -0.019 0.000 0.311 95 F C -0.528 175.350 175.800 0.131 0.000 1.128 95 F CA -0.884 57.190 58.000 0.122 0.000 0.946 95 F CB 1.542 40.606 39.000 0.107 0.000 1.336 95 F HN 0.221 nan 8.300 nan 0.000 0.457 96 T N 1.964 116.658 114.554 0.233 0.000 2.795 96 T HA 0.702 5.041 4.350 -0.018 0.000 0.282 96 T C -0.166 174.672 174.700 0.231 0.000 0.980 96 T CA -0.262 61.903 62.100 0.108 0.000 1.012 96 T CB 1.194 70.117 68.868 0.091 0.000 0.936 96 T HN 0.904 nan 8.240 nan 0.000 0.457 97 A N 4.441 127.293 122.820 0.054 0.000 2.362 97 A HA 0.563 4.872 4.320 -0.018 0.000 0.276 97 A C 0.115 177.740 177.584 0.070 0.000 1.153 97 A CA -0.638 51.387 52.037 -0.020 0.000 0.813 97 A CB 0.122 18.810 19.000 -0.519 0.000 1.081 97 A HN 0.765 nan 8.150 nan 0.000 0.507 98 N N 2.248 121.081 118.700 0.221 0.000 2.399 98 N HA 0.177 4.906 4.740 -0.018 0.000 0.284 98 N C -0.810 174.800 175.510 0.166 0.000 1.025 98 N CA -0.480 52.662 53.050 0.154 0.000 0.885 98 N CB 2.006 40.583 38.487 0.150 0.000 1.339 98 N HN 0.551 nan 8.380 nan 0.000 0.487 99 D N 0.253 120.716 120.400 0.104 0.000 2.310 99 D HA -0.042 4.587 4.640 -0.018 0.000 0.212 99 D C 1.122 177.466 176.300 0.073 0.000 0.965 99 D CA 1.065 55.123 54.000 0.097 0.000 0.879 99 D CB 0.289 41.129 40.800 0.066 0.000 0.921 99 D HN 0.376 nan 8.370 nan 0.000 0.510 100 S N -0.321 115.418 115.700 0.064 0.000 2.481 100 S HA 0.089 4.548 4.470 -0.018 0.000 0.231 100 S C 1.317 175.941 174.600 0.041 0.000 0.996 100 S CA 0.469 58.696 58.200 0.046 0.000 0.942 100 S CB 0.137 63.361 63.200 0.040 0.000 0.768 100 S HN 0.296 nan 8.310 nan 0.000 0.520 101 G N 1.867 110.700 108.800 0.054 0.000 2.568 101 G HA2 0.546 4.495 3.960 -0.018 0.000 0.293 101 G HA3 0.546 4.495 3.960 -0.018 0.000 0.293 101 G C -2.941 171.948 174.900 -0.017 0.000 1.347 101 G CA -1.623 43.490 45.100 0.021 0.000 1.039 101 G HN 0.094 nan 8.290 nan 0.000 0.523 102 P HA 0.228 nan 4.420 nan 0.000 0.273 102 P C 0.378 177.558 177.300 -0.199 0.000 1.250 102 P CA -0.373 62.653 63.100 -0.123 0.000 0.793 102 P CB 0.774 32.387 31.700 -0.145 0.000 1.011 103 R N 0.290 120.713 120.500 -0.127 0.000 2.265 103 R HA 0.171 4.500 4.340 -0.018 0.000 0.194 103 R C 0.377 176.664 176.300 -0.022 0.000 0.931 103 R CA 0.513 56.602 56.100 -0.018 0.000 1.032 103 R CB 0.131 30.450 30.300 0.033 0.000 0.980 103 R HN 0.477 nan 8.270 nan 0.000 0.497 104 R N 0.874 121.277 120.500 -0.162 0.000 2.437 104 R HA 0.374 4.703 4.340 -0.018 0.000 0.310 104 R C -1.290 174.875 176.300 -0.226 0.000 0.955 104 R CA -0.658 55.392 56.100 -0.084 0.000 0.851 104 R CB 1.488 31.759 30.300 -0.049 0.000 1.161 104 R HN -0.083 nan 8.270 nan 0.000 0.446 105 Y N 0.564 120.827 120.300 -0.061 0.000 2.328 105 Y HA 0.290 4.828 4.550 -0.019 0.000 0.337 105 Y C 0.356 176.161 175.900 -0.157 0.000 0.966 105 Y CA -0.653 57.383 58.100 -0.108 0.000 1.136 105 Y CB 2.238 40.633 38.460 -0.109 0.000 1.170 105 Y HN 0.379 nan 8.280 nan 0.000 0.470 106 T N 5.335 119.872 114.554 -0.029 0.000 2.770 106 T HA 0.462 4.801 4.350 -0.018 0.000 0.283 106 T C -0.356 174.286 174.700 -0.097 0.000 0.988 106 T CA -0.516 61.537 62.100 -0.077 0.000 0.957 106 T CB 0.349 69.170 68.868 -0.079 0.000 0.930 106 T HN 0.275 nan 8.240 nan 0.000 0.443 107 I N 3.633 124.132 120.570 -0.119 0.000 2.307 107 I HA 0.501 4.660 4.170 -0.018 0.000 0.289 107 I C 0.487 176.552 176.117 -0.086 0.000 1.021 107 I CA -0.838 60.389 61.300 -0.121 0.000 1.224 107 I CB 0.274 38.197 38.000 -0.129 0.000 1.376 107 I HN 0.631 nan 8.210 nan 0.000 0.470 108 A N 5.726 128.509 122.820 -0.063 0.000 2.324 108 A HA 0.920 5.229 4.320 -0.018 0.000 0.330 108 A C -0.292 177.280 177.584 -0.021 0.000 1.165 108 A CA -0.475 51.534 52.037 -0.047 0.000 0.813 108 A CB 1.385 20.363 19.000 -0.036 0.000 1.197 108 A HN 0.785 nan 8.150 nan 0.000 0.484 109 A N 1.373 124.178 122.820 -0.025 0.000 2.414 109 A HA 0.709 5.018 4.320 -0.018 0.000 0.306 109 A C -1.397 176.194 177.584 0.011 0.000 1.054 109 A CA -0.434 51.606 52.037 0.006 0.000 0.724 109 A CB 1.306 20.282 19.000 -0.040 0.000 1.267 109 A HN 1.562 nan 8.150 nan 0.000 0.418 110 L N 2.798 124.065 121.223 0.072 0.000 2.343 110 L HA 0.668 4.997 4.340 -0.018 0.000 0.278 110 L C -1.312 175.662 176.870 0.174 0.000 0.996 110 L CA -0.233 54.662 54.840 0.092 0.000 0.831 110 L CB 1.045 43.157 42.059 0.088 0.000 1.232 110 L HN 0.625 nan 8.230 nan 0.000 0.413 111 L N 4.199 125.543 121.223 0.200 0.000 2.317 111 L HA 0.713 5.041 4.340 -0.018 0.000 0.281 111 L C 0.007 177.211 176.870 0.557 0.000 1.024 111 L CA -0.367 54.706 54.840 0.388 0.000 0.810 111 L CB 1.707 43.957 42.059 0.318 0.000 1.240 111 L HN 0.632 nan 8.230 nan 0.000 0.427 112 S N 1.721 117.725 115.700 0.508 0.000 2.667 112 S HA 0.461 4.920 4.470 -0.018 0.000 0.292 112 S C -2.103 172.458 174.600 -0.064 0.000 1.126 112 S CA -0.963 57.389 58.200 0.254 0.000 0.881 112 S CB 2.352 65.641 63.200 0.147 0.000 1.132 112 S HN 0.352 nan 8.310 nan 0.000 0.492 113 P HA -0.009 nan 4.420 nan 0.000 0.218 113 P C 0.028 177.136 177.300 -0.320 0.000 1.149 113 P CA 1.316 63.959 63.100 -0.762 0.000 0.817 113 P CB 0.058 31.378 31.700 -0.633 0.000 0.785 114 Y N -1.464 118.787 120.300 -0.082 0.000 2.612 114 Y HA 0.294 4.834 4.550 -0.017 0.000 0.250 114 Y C 0.733 176.680 175.900 0.078 0.000 1.175 114 Y CA -0.195 57.861 58.100 -0.073 0.000 1.205 114 Y CB 0.304 38.619 38.460 -0.242 0.000 1.201 114 Y HN -0.099 nan 8.280 nan 0.000 0.532 115 S N -0.450 115.457 115.700 0.345 0.000 2.550 115 S HA 0.729 5.188 4.470 -0.018 0.000 0.270 115 S C -1.358 173.431 174.600 0.316 0.000 1.145 115 S CA -0.706 57.653 58.200 0.264 0.000 0.852 115 S CB 1.705 64.977 63.200 0.120 0.000 1.119 115 S HN 0.216 nan 8.310 nan 0.000 0.465 116 Y N -1.170 119.185 120.300 0.092 0.000 2.571 116 Y HA 0.872 5.417 4.550 -0.010 0.000 0.341 116 Y C -1.033 174.886 175.900 0.031 0.000 1.076 116 Y CA -0.949 57.179 58.100 0.047 0.000 1.029 116 Y CB 1.277 39.733 38.460 -0.006 0.000 1.308 116 Y HN 0.689 nan 8.280 nan 0.000 0.461 117 S N 1.266 117.097 115.700 0.217 0.000 2.526 117 S HA 0.751 5.210 4.470 -0.018 0.000 0.293 117 S C -1.109 173.593 174.600 0.169 0.000 1.092 117 S CA -0.745 57.526 58.200 0.118 0.000 0.980 117 S CB 1.957 65.201 63.200 0.072 0.000 1.048 117 S HN 0.857 nan 8.310 nan 0.000 0.483 118 T N 1.067 115.698 114.554 0.127 0.000 2.916 118 T HA 0.725 5.064 4.350 -0.018 0.000 0.305 118 T C -1.088 173.643 174.700 0.051 0.000 1.119 118 T CA -0.255 61.904 62.100 0.098 0.000 1.008 118 T CB 1.925 70.873 68.868 0.134 0.000 1.129 118 T HN 0.559 nan 8.240 nan 0.000 0.480 119 T N 1.372 115.938 114.554 0.020 0.000 2.883 119 T HA 0.794 5.132 4.350 -0.018 0.000 0.296 119 T C -1.464 173.218 174.700 -0.030 0.000 1.117 119 T CA -0.302 61.798 62.100 0.001 0.000 1.006 119 T CB 1.366 70.234 68.868 -0.000 0.000 1.191 119 T HN 0.937 nan 8.240 nan 0.000 0.508 120 A N 1.957 124.754 122.820 -0.039 0.000 2.318 120 A HA 0.751 5.060 4.320 -0.018 0.000 0.324 120 A C -1.024 176.527 177.584 -0.055 0.000 1.170 120 A CA -0.519 51.477 52.037 -0.069 0.000 0.810 120 A CB 1.122 20.073 19.000 -0.082 0.000 1.198 120 A HN 0.688 nan 8.150 nan 0.000 0.484 121 V N 3.225 123.100 119.914 -0.066 0.000 2.350 121 V HA 0.440 4.549 4.120 -0.018 0.000 0.285 121 V C -0.577 175.455 176.094 -0.103 0.000 1.014 121 V CA -0.461 61.798 62.300 -0.068 0.000 0.831 121 V CB 1.165 32.955 31.823 -0.056 0.000 1.000 121 V HN 0.613 nan 8.190 nan 0.000 0.433 122 V N 4.633 124.469 119.914 -0.131 0.000 2.376 122 V HA 0.735 4.843 4.120 -0.018 0.000 0.287 122 V C 0.190 176.169 176.094 -0.192 0.000 1.015 122 V CA -0.236 61.917 62.300 -0.246 0.000 0.834 122 V CB 1.770 33.414 31.823 -0.297 0.000 1.001 122 V HN 1.008 nan 8.190 nan 0.000 0.428 123 T N 1.122 115.562 114.554 -0.190 0.000 2.883 123 T HA 0.615 4.954 4.350 -0.018 0.000 0.296 123 T C -0.619 174.016 174.700 -0.108 0.000 1.117 123 T CA -0.895 61.134 62.100 -0.118 0.000 1.006 123 T CB 2.441 71.262 68.868 -0.079 0.000 1.191 123 T HN 0.352 nan 8.240 nan 0.000 0.508 124 N N 0.000 118.659 118.700 -0.068 0.000 1.763 124 N HA 0.000 4.729 4.740 -0.018 0.000 0.220 124 N CA 0.000 53.023 53.050 -0.044 0.000 0.885 124 N CB 0.000 38.468 38.487 -0.031 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667