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 3cn4_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 0.000 177.236 177.300 -0.107 0.000 1.155 11 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 11 P CB 0.000 31.767 31.700 0.111 0.000 0.726 12 L N 1.414 122.475 121.223 -0.271 0.000 2.439 12 L HA 0.774 5.103 4.340 -0.017 0.000 0.270 12 L C -1.116 175.624 176.870 -0.217 0.000 0.972 12 L CA -0.378 54.274 54.840 -0.313 0.000 0.836 12 L CB 2.195 43.873 42.059 -0.635 0.000 1.255 12 L HN 0.008 nan 8.230 nan 0.000 0.404 13 M N 5.152 124.641 119.600 -0.185 0.000 2.464 13 M HA 0.625 5.095 4.480 -0.017 0.000 0.308 13 M C -1.823 174.349 176.300 -0.212 0.000 1.127 13 M CA -0.624 54.524 55.300 -0.254 0.000 0.913 13 M CB 2.230 34.659 32.600 -0.285 0.000 1.689 13 M HN 0.375 nan 8.290 nan 0.000 0.445 14 V N 4.163 123.943 119.914 -0.223 0.000 2.540 14 V HA 0.556 4.666 4.120 -0.017 0.000 0.302 14 V C -0.609 175.382 176.094 -0.172 0.000 1.035 14 V CA -0.811 61.390 62.300 -0.165 0.000 0.873 14 V CB 2.091 33.835 31.823 -0.131 0.000 0.992 14 V HN 0.833 nan 8.190 nan 0.000 0.428 15 K N 3.352 123.670 120.400 -0.136 0.000 2.397 15 K HA 0.819 5.128 4.320 -0.017 0.000 0.253 15 K C -1.851 174.683 176.600 -0.109 0.000 0.932 15 K CA -0.481 55.736 56.287 -0.117 0.000 0.795 15 K CB 2.213 34.656 32.500 -0.094 0.000 1.159 15 K HN 0.482 nan 8.250 nan 0.000 0.424 16 V N 5.475 125.314 119.914 -0.125 0.000 2.588 16 V HA 0.495 4.605 4.120 -0.017 0.000 0.304 16 V C -0.658 175.345 176.094 -0.150 0.000 1.042 16 V CA -0.877 61.330 62.300 -0.156 0.000 0.877 16 V CB 1.522 33.205 31.823 -0.235 0.000 0.996 16 V HN 0.700 nan 8.190 nan 0.000 0.425 17 L N 2.981 124.136 121.223 -0.114 0.000 2.341 17 L HA 0.684 5.013 4.340 -0.017 0.000 0.267 17 L C -0.906 175.933 176.870 -0.051 0.000 1.009 17 L CA -0.606 54.192 54.840 -0.069 0.000 0.819 17 L CB 2.336 44.387 42.059 -0.014 0.000 1.323 17 L HN 0.576 nan 8.230 nan 0.000 0.425 18 D N 0.934 121.338 120.400 0.005 0.000 2.414 18 D HA 0.390 5.019 4.640 -0.017 0.000 0.232 18 D C 0.324 176.738 176.300 0.189 0.000 1.070 18 D CA -0.390 53.681 54.000 0.119 0.000 0.839 18 D CB 2.238 43.122 40.800 0.140 0.000 1.079 18 D HN 0.592 nan 8.370 nan 0.000 0.521 19 A N 3.257 126.228 122.820 0.251 0.000 2.167 19 A HA 0.046 4.356 4.320 -0.017 0.000 0.214 19 A C 1.840 179.542 177.584 0.197 0.000 1.151 19 A CA 0.488 52.642 52.037 0.195 0.000 0.735 19 A CB 0.129 19.238 19.000 0.182 0.000 0.802 19 A HN 0.475 nan 8.150 nan 0.000 0.467 20 V N -0.349 119.737 119.914 0.287 0.000 2.379 20 V HA -0.084 4.025 4.120 -0.017 0.000 0.243 20 V C 2.342 178.546 176.094 0.183 0.000 1.035 20 V CA 1.651 64.090 62.300 0.232 0.000 1.035 20 V CB -0.532 31.473 31.823 0.303 0.000 0.673 20 V HN 0.510 nan 8.190 nan 0.000 0.457 21 R N 0.020 120.642 120.500 0.203 0.000 2.290 21 R HA 0.274 4.603 4.340 -0.017 0.000 0.197 21 R C 1.332 177.696 176.300 0.107 0.000 0.913 21 R CA 0.657 56.842 56.100 0.141 0.000 1.040 21 R CB 0.365 30.753 30.300 0.146 0.000 0.992 21 R HN 0.538 nan 8.270 nan 0.000 0.500 22 G N 2.316 111.182 108.800 0.110 0.000 2.324 22 G HA2 -0.274 3.676 3.960 -0.017 0.000 0.292 22 G HA3 -0.274 3.676 3.960 -0.017 0.000 0.292 22 G C -0.158 174.780 174.900 0.063 0.000 1.079 22 G CA 0.549 45.695 45.100 0.078 0.000 1.026 22 G HN 0.450 nan 8.290 nan 0.000 0.506 23 S N -1.619 114.121 115.700 0.068 0.000 2.607 23 S HA 0.881 5.340 4.470 -0.017 0.000 0.273 23 S C -3.070 171.547 174.600 0.029 0.000 1.148 23 S CA -1.444 56.786 58.200 0.050 0.000 0.833 23 S CB 2.898 66.136 63.200 0.063 0.000 1.130 23 S HN 0.106 nan 8.310 nan 0.000 0.470 24 P HA 0.365 nan 4.420 nan 0.000 0.269 24 P C -1.031 176.247 177.300 -0.036 0.000 1.215 24 P CA -0.185 62.902 63.100 -0.022 0.000 0.780 24 P CB 0.257 31.948 31.700 -0.015 0.000 0.898 25 A N 3.465 126.198 122.820 -0.145 0.000 2.294 25 A HA 0.441 4.751 4.320 -0.017 0.000 0.316 25 A C -0.015 177.457 177.584 -0.187 0.000 1.359 25 A CA -0.478 51.367 52.037 -0.319 0.000 0.956 25 A CB -0.761 17.749 19.000 -0.817 0.000 1.155 25 A HN 0.440 nan 8.150 nan 0.000 0.544 26 I N 2.083 122.659 120.570 0.009 0.000 2.428 26 I HA 0.229 4.389 4.170 -0.017 0.000 0.296 26 I C 0.345 176.491 176.117 0.049 0.000 0.985 26 I CA -0.557 60.754 61.300 0.019 0.000 1.260 26 I CB 0.938 38.961 38.000 0.039 0.000 1.389 26 I HN 0.718 nan 8.210 nan 0.000 0.484 27 N N 2.546 121.248 118.700 0.004 0.000 2.754 27 N HA -0.134 4.596 4.740 -0.017 0.000 0.248 27 N C -0.841 174.677 175.510 0.014 0.000 1.093 27 N CA 0.349 53.404 53.050 0.008 0.000 0.699 27 N CB -0.848 37.653 38.487 0.023 0.000 1.016 27 N HN 0.257 nan 8.380 nan 0.000 0.552 28 V N 0.601 120.491 119.914 -0.039 0.000 2.465 28 V HA 0.570 4.679 4.120 -0.017 0.000 0.279 28 V C 1.021 177.074 176.094 -0.068 0.000 1.045 28 V CA -0.696 61.564 62.300 -0.066 0.000 0.938 28 V CB 1.565 33.260 31.823 -0.215 0.000 0.986 28 V HN 0.358 nan 8.190 nan 0.000 0.467 29 A N 5.232 128.033 122.820 -0.031 0.000 2.401 29 A HA 0.637 4.947 4.320 -0.017 0.000 0.259 29 A C -0.398 177.154 177.584 -0.053 0.000 1.103 29 A CA -0.203 51.807 52.037 -0.045 0.000 0.789 29 A CB 0.485 19.512 19.000 0.046 0.000 1.035 29 A HN 0.720 nan 8.150 nan 0.000 0.491 30 V N 4.657 124.475 119.914 -0.160 0.000 2.577 30 V HA 0.359 4.468 4.120 -0.017 0.000 0.303 30 V C -0.638 175.278 176.094 -0.297 0.000 1.042 30 V CA -0.574 61.645 62.300 -0.135 0.000 0.872 30 V CB 1.562 33.305 31.823 -0.133 0.000 0.998 30 V HN 0.963 nan 8.190 nan 0.000 0.423 31 H N 3.003 122.008 119.070 -0.109 0.000 2.489 31 H HA 0.631 5.177 4.556 -0.018 0.000 0.343 31 H C -1.024 174.133 175.328 -0.284 0.000 1.086 31 H CA -0.499 55.405 56.048 -0.241 0.000 1.198 31 H CB 2.586 32.196 29.762 -0.254 0.000 1.490 31 H HN 0.401 nan 8.280 nan 0.000 0.504 32 V N 4.726 124.487 119.914 -0.255 0.000 2.513 32 V HA 0.328 4.438 4.120 -0.017 0.000 0.299 32 V C -0.506 175.434 176.094 -0.257 0.000 1.035 32 V CA -0.568 61.685 62.300 -0.080 0.000 0.889 32 V CB 0.971 32.887 31.823 0.155 0.000 0.988 32 V HN 0.477 nan 8.190 nan 0.000 0.440 33 F N 2.767 122.817 119.950 0.166 0.000 2.577 33 F HA 0.731 5.248 4.527 -0.018 0.000 0.318 33 F C 0.150 176.061 175.800 0.186 0.000 1.065 33 F CA -0.809 57.312 58.000 0.202 0.000 0.929 33 F CB 1.934 40.996 39.000 0.103 0.000 1.237 33 F HN 0.315 nan 8.300 nan 0.000 0.468 34 R N 1.689 122.384 120.500 0.325 0.000 2.637 34 R HA 0.395 4.725 4.340 -0.017 0.000 0.291 34 R C -0.946 175.378 176.300 0.039 0.000 0.963 34 R CA -0.921 55.113 56.100 -0.109 0.000 0.901 34 R CB 1.586 31.596 30.300 -0.485 0.000 1.160 34 R HN 0.713 nan 8.270 nan 0.000 0.457 35 K N 2.620 122.910 120.400 -0.182 0.000 2.379 35 K HA 0.255 4.564 4.320 -0.017 0.000 0.284 35 K C -0.668 175.742 176.600 -0.316 0.000 1.044 35 K CA -0.089 55.920 56.287 -0.462 0.000 0.974 35 K CB 1.014 33.089 32.500 -0.709 0.000 0.962 35 K HN 0.660 nan 8.250 nan 0.000 0.474 36 A N 3.307 125.970 122.820 -0.263 0.000 2.257 36 A HA 0.465 4.774 4.320 -0.017 0.000 0.289 36 A C 1.099 178.571 177.584 -0.187 0.000 1.095 36 A CA 0.255 52.190 52.037 -0.171 0.000 0.836 36 A CB 0.685 19.621 19.000 -0.106 0.000 1.111 36 A HN 0.927 nan 8.150 nan 0.000 0.497 37 A N 0.190 122.932 122.820 -0.131 0.000 1.978 37 A HA -0.156 4.153 4.320 -0.017 0.000 0.220 37 A C 1.322 178.833 177.584 -0.122 0.000 1.170 37 A CA 2.171 54.137 52.037 -0.117 0.000 0.636 37 A CB -0.656 18.295 19.000 -0.081 0.000 0.810 37 A HN 0.892 nan 8.150 nan 0.000 0.448 38 D N -1.970 118.358 120.400 -0.120 0.000 2.319 38 D HA 0.089 4.719 4.640 -0.017 0.000 0.230 38 D C -0.305 175.899 176.300 -0.159 0.000 1.094 38 D CA 0.575 54.506 54.000 -0.116 0.000 0.856 38 D CB -0.334 40.414 40.800 -0.086 0.000 0.915 38 D HN 0.302 nan 8.370 nan 0.000 0.517 39 D N -0.504 119.760 120.400 -0.226 0.000 3.077 39 D HA -0.155 4.474 4.640 -0.017 0.000 0.212 39 D C -0.061 175.983 176.300 -0.426 0.000 1.125 39 D CA 1.455 55.258 54.000 -0.329 0.000 0.970 39 D CB -1.935 38.716 40.800 -0.248 0.000 1.110 39 D HN 0.602 nan 8.370 nan 0.000 0.419 40 T N -3.217 111.140 114.554 -0.328 0.000 2.874 40 T HA 0.483 4.822 4.350 -0.017 0.000 0.281 40 T C 0.184 174.671 174.700 -0.356 0.000 0.994 40 T CA -0.632 61.291 62.100 -0.294 0.000 1.015 40 T CB 1.108 69.907 68.868 -0.115 0.000 1.028 40 T HN 0.173 nan 8.240 nan 0.000 0.523 41 W N 1.708 122.958 121.300 -0.083 0.000 2.316 41 W HA 0.383 5.032 4.660 -0.018 0.000 0.308 41 W C 0.462 177.026 176.519 0.075 0.000 1.106 41 W CA -0.815 56.490 57.345 -0.066 0.000 1.262 41 W CB 0.656 29.948 29.460 -0.280 0.000 1.233 41 W HN 0.821 nan 8.180 nan 0.000 0.447 42 E N 4.222 124.656 120.200 0.391 0.000 2.197 42 E HA 0.441 4.781 4.350 -0.017 0.000 0.281 42 E C -2.517 174.366 176.600 0.473 0.000 0.995 42 E CA -2.504 54.104 56.400 0.347 0.000 0.808 42 E CB 1.244 31.061 29.700 0.195 0.000 1.093 42 E HN 0.056 nan 8.360 nan 0.000 0.394 43 P HA -0.082 nan 4.420 nan 0.000 0.264 43 P C -1.219 176.190 177.300 0.182 0.000 1.183 43 P CA 0.262 63.462 63.100 0.166 0.000 0.763 43 P CB 0.214 31.985 31.700 0.118 0.000 0.807 44 F N 3.346 123.257 119.950 -0.064 0.000 2.531 44 F HA 0.591 5.108 4.527 -0.017 0.000 0.273 44 F C 0.033 175.819 175.800 -0.024 0.000 0.960 44 F CA 0.535 58.550 58.000 0.025 0.000 1.207 44 F CB 0.418 39.509 39.000 0.150 0.000 1.012 44 F HN 0.376 nan 8.300 nan 0.000 0.738 45 A N -0.218 122.561 122.820 -0.068 0.000 2.601 45 A HA 0.683 4.993 4.320 -0.017 0.000 0.291 45 A C -1.124 176.355 177.584 -0.176 0.000 1.075 45 A CA 0.091 52.021 52.037 -0.179 0.000 0.671 45 A CB 0.692 19.590 19.000 -0.171 0.000 1.277 45 A HN 0.573 nan 8.150 nan 0.000 0.417 46 S N -0.811 114.762 115.700 -0.212 0.000 2.611 46 S HA 0.976 5.436 4.470 -0.017 0.000 0.268 46 S C -0.197 174.248 174.600 -0.259 0.000 1.156 46 S CA 0.022 58.029 58.200 -0.321 0.000 0.817 46 S CB 1.067 63.955 63.200 -0.520 0.000 1.122 46 S HN 2.710 nan 8.310 nan 0.000 0.466 47 G N 0.298 108.925 108.800 -0.288 0.000 2.341 47 G HA2 0.544 4.494 3.960 -0.017 0.000 0.299 47 G HA3 0.544 4.494 3.960 -0.017 0.000 0.299 47 G C -2.371 172.425 174.900 -0.174 0.000 1.274 47 G CA -0.841 44.146 45.100 -0.189 0.000 0.853 47 G HN 0.634 nan 8.290 nan 0.000 0.493 48 K N 0.873 121.204 120.400 -0.114 0.000 2.371 48 K HA 0.579 4.888 4.320 -0.017 0.000 0.251 48 K C 0.125 176.680 176.600 -0.075 0.000 0.934 48 K CA -0.498 55.736 56.287 -0.090 0.000 0.798 48 K CB 1.885 34.349 32.500 -0.060 0.000 1.204 48 K HN 0.921 nan 8.250 nan 0.000 0.427 49 T N -0.909 113.596 114.554 -0.081 0.000 2.932 49 T HA 0.068 4.407 4.350 -0.017 0.000 0.312 49 T C 0.918 175.594 174.700 -0.041 0.000 1.071 49 T CA -0.455 61.602 62.100 -0.071 0.000 1.128 49 T CB 0.535 69.342 68.868 -0.102 0.000 0.984 49 T HN 0.554 nan 8.240 nan 0.000 0.549 50 S N 1.698 117.386 115.700 -0.020 0.000 2.652 50 S HA 0.208 4.667 4.470 -0.017 0.000 0.267 50 S C 1.172 175.768 174.600 -0.007 0.000 1.201 50 S CA -0.809 57.387 58.200 -0.006 0.000 0.996 50 S CB 0.418 63.628 63.200 0.017 0.000 1.054 50 S HN 0.736 nan 8.310 nan 0.000 0.561 51 E N 0.731 120.929 120.200 -0.003 0.000 2.267 51 E HA -0.100 4.240 4.350 -0.017 0.000 0.197 51 E C 1.987 178.587 176.600 0.000 0.000 0.998 51 E CA 1.401 57.801 56.400 -0.000 0.000 0.830 51 E CB -0.474 29.225 29.700 -0.001 0.000 0.751 51 E HN 0.775 nan 8.360 nan 0.000 0.491 52 S N -1.298 114.404 115.700 0.003 0.000 2.575 52 S HA 0.225 4.684 4.470 -0.017 0.000 0.215 52 S C 1.522 176.118 174.600 -0.006 0.000 0.966 52 S CA 0.582 58.786 58.200 0.006 0.000 0.911 52 S CB 0.464 63.677 63.200 0.022 0.000 0.780 52 S HN 0.261 nan 8.310 nan 0.000 0.514 53 G N 0.480 109.267 108.800 -0.023 0.000 2.157 53 G HA2 -0.224 3.726 3.960 -0.017 0.000 0.248 53 G HA3 -0.224 3.726 3.960 -0.017 0.000 0.248 53 G C -0.284 174.577 174.900 -0.065 0.000 0.979 53 G CA 0.191 45.256 45.100 -0.059 0.000 0.650 53 G HN 0.613 nan 8.290 nan 0.000 0.529 54 E N -0.778 119.406 120.200 -0.027 0.000 2.202 54 E HA 0.678 5.017 4.350 -0.017 0.000 0.272 54 E C -0.915 175.658 176.600 -0.044 0.000 0.951 54 E CA -1.043 55.326 56.400 -0.052 0.000 0.813 54 E CB 2.234 31.961 29.700 0.046 0.000 1.151 54 E HN 0.179 nan 8.360 nan 0.000 0.398 55 L N 3.268 124.392 121.223 -0.164 0.000 2.377 55 L HA 0.289 4.619 4.340 -0.017 0.000 0.270 55 L C -1.251 175.484 176.870 -0.225 0.000 0.991 55 L CA -0.307 54.458 54.840 -0.125 0.000 0.851 55 L CB 0.609 42.590 42.059 -0.129 0.000 1.218 55 L HN 0.557 nan 8.230 nan 0.000 0.420 56 H N 3.203 122.230 119.070 -0.072 0.000 2.544 56 H HA 0.538 5.084 4.556 -0.017 0.000 0.342 56 H C 0.743 176.026 175.328 -0.075 0.000 1.185 56 H CA 0.089 56.095 56.048 -0.070 0.000 1.264 56 H CB 1.932 31.660 29.762 -0.057 0.000 1.607 56 H HN 0.798 nan 8.280 nan 0.000 0.550 57 G N 1.314 110.141 108.800 0.046 0.000 2.147 57 G HA2 -0.262 3.687 3.960 -0.017 0.000 0.244 57 G HA3 -0.262 3.687 3.960 -0.017 0.000 0.244 57 G C 1.071 175.936 174.900 -0.058 0.000 1.005 57 G CA 0.515 45.611 45.100 -0.008 0.000 0.713 57 G HN 0.554 nan 8.290 nan 0.000 0.515 58 L N -1.056 120.115 121.223 -0.086 0.000 2.083 58 L HA 0.175 4.505 4.340 -0.017 0.000 0.209 58 L C 1.746 178.538 176.870 -0.129 0.000 1.083 58 L CA 2.036 56.809 54.840 -0.111 0.000 0.752 58 L CB -0.046 41.946 42.059 -0.111 0.000 0.899 58 L HN 0.487 nan 8.230 nan 0.000 0.433 59 T N -2.466 112.021 114.554 -0.112 0.000 2.671 59 T HA 0.429 4.768 4.350 -0.017 0.000 0.300 59 T C -0.887 173.787 174.700 -0.043 0.000 1.238 59 T CA -0.147 61.900 62.100 -0.089 0.000 1.020 59 T CB 1.631 70.504 68.868 0.009 0.000 1.503 59 T HN 0.163 nan 8.240 nan 0.000 0.497 60 T N -1.018 113.549 114.554 0.021 0.000 2.907 60 T HA 0.554 4.893 4.350 -0.017 0.000 0.290 60 T C 0.850 175.623 174.700 0.121 0.000 1.066 60 T CA -0.679 61.448 62.100 0.046 0.000 1.012 60 T CB 1.646 70.537 68.868 0.037 0.000 1.184 60 T HN 0.617 nan 8.240 nan 0.000 0.522 61 E N 0.190 120.458 120.200 0.114 0.000 2.118 61 E HA -0.195 4.145 4.350 -0.017 0.000 0.195 61 E C 1.733 178.437 176.600 0.172 0.000 0.992 61 E CA 1.351 57.849 56.400 0.163 0.000 0.804 61 E CB -0.048 29.724 29.700 0.120 0.000 0.741 61 E HN 0.782 nan 8.360 nan 0.000 0.458 62 E N 1.039 121.316 120.200 0.128 0.000 2.077 62 E HA -0.188 4.151 4.350 -0.017 0.000 0.193 62 E C 1.658 178.350 176.600 0.154 0.000 0.989 62 E CA 1.288 57.756 56.400 0.114 0.000 0.800 62 E CB 0.131 29.878 29.700 0.078 0.000 0.746 62 E HN 0.261 nan 8.360 nan 0.000 0.452 63 E N -0.997 119.319 120.200 0.192 0.000 2.216 63 E HA -0.071 4.269 4.350 -0.017 0.000 0.192 63 E C 0.047 176.933 176.600 0.477 0.000 0.988 63 E CA 0.040 56.604 56.400 0.273 0.000 0.834 63 E CB 0.017 29.827 29.700 0.182 0.000 0.772 63 E HN 0.150 nan 8.360 nan 0.000 0.479 64 F N 2.891 122.992 119.950 0.252 0.000 2.626 64 F HA 0.111 4.627 4.527 -0.018 0.000 0.353 64 F C 0.187 176.060 175.800 0.122 0.000 1.230 64 F CA -1.204 56.908 58.000 0.187 0.000 1.298 64 F CB -0.179 38.862 39.000 0.068 0.000 1.670 64 F HN -0.300 nan 8.300 nan 0.000 0.633 65 V N 0.594 120.533 119.914 0.042 0.000 3.083 65 V HA 0.354 4.463 4.120 -0.017 0.000 0.306 65 V C 0.495 176.491 176.094 -0.163 0.000 1.077 65 V CA -1.127 61.151 62.300 -0.037 0.000 1.073 65 V CB 0.681 32.519 31.823 0.025 0.000 1.081 65 V HN 0.459 nan 8.190 nan 0.000 0.474 66 E N 1.122 121.253 120.200 -0.115 0.000 2.467 66 E HA 0.441 4.781 4.350 -0.017 0.000 0.264 66 E C 0.416 176.938 176.600 -0.131 0.000 1.020 66 E CA 1.118 57.451 56.400 -0.112 0.000 0.945 66 E CB 0.411 30.078 29.700 -0.054 0.000 0.942 66 E HN 1.277 nan 8.360 nan 0.000 0.449 67 G N 1.201 109.915 108.800 -0.142 0.000 2.359 67 G HA2 0.125 4.074 3.960 -0.017 0.000 0.293 67 G HA3 0.125 4.074 3.960 -0.017 0.000 0.293 67 G C -1.315 173.406 174.900 -0.298 0.000 1.300 67 G CA -1.100 43.844 45.100 -0.259 0.000 0.888 67 G HN 0.393 nan 8.290 nan 0.000 0.541 68 I N 0.750 121.088 120.570 -0.388 0.000 2.331 68 I HA 0.503 4.662 4.170 -0.017 0.000 0.292 68 I C -0.703 175.150 176.117 -0.440 0.000 0.998 68 I CA -0.586 60.543 61.300 -0.285 0.000 1.267 68 I CB 1.157 39.075 38.000 -0.136 0.000 1.386 68 I HN 0.415 nan 8.210 nan 0.000 0.476 69 Y N 4.767 124.836 120.300 -0.386 0.000 2.524 69 Y HA 0.496 5.035 4.550 -0.018 0.000 0.344 69 Y C -0.085 175.621 175.900 -0.322 0.000 1.012 69 Y CA -0.900 56.979 58.100 -0.369 0.000 1.068 69 Y CB 1.908 39.947 38.460 -0.702 0.000 1.249 69 Y HN 0.380 nan 8.280 nan 0.000 0.468 70 K N 1.700 122.047 120.400 -0.089 0.000 2.376 70 K HA 0.699 5.009 4.320 -0.017 0.000 0.257 70 K C -2.090 174.537 176.600 0.044 0.000 0.939 70 K CA -0.590 55.550 56.287 -0.244 0.000 0.809 70 K CB 1.341 33.264 32.500 -0.963 0.000 1.121 70 K HN 0.528 nan 8.250 nan 0.000 0.425 71 V N 3.953 123.929 119.914 0.103 0.000 2.347 71 V HA 0.257 4.366 4.120 -0.017 0.000 0.280 71 V C -0.432 175.689 176.094 0.045 0.000 1.021 71 V CA -0.662 61.705 62.300 0.112 0.000 0.847 71 V CB 1.074 32.983 31.823 0.143 0.000 0.990 71 V HN 0.829 nan 8.190 nan 0.000 0.444 72 E N 4.986 125.223 120.200 0.061 0.000 2.133 72 E HA 0.591 4.931 4.350 -0.017 0.000 0.274 72 E C -1.145 175.461 176.600 0.010 0.000 0.930 72 E CA -0.541 55.853 56.400 -0.010 0.000 0.770 72 E CB 1.269 30.968 29.700 -0.002 0.000 1.104 72 E HN 0.658 nan 8.360 nan 0.000 0.403 73 I N 3.892 124.443 120.570 -0.031 0.000 2.362 73 I HA 0.192 4.352 4.170 -0.017 0.000 0.289 73 I C -0.614 175.503 176.117 -0.000 0.000 0.994 73 I CA -0.872 60.400 61.300 -0.047 0.000 1.158 73 I CB 1.557 39.481 38.000 -0.126 0.000 1.315 73 I HN 0.428 nan 8.210 nan 0.000 0.451 74 D N 5.072 125.489 120.400 0.028 0.000 2.558 74 D HA 0.036 4.666 4.640 -0.017 0.000 0.221 74 D C 1.585 177.919 176.300 0.056 0.000 1.143 74 D CA 0.061 54.106 54.000 0.075 0.000 1.010 74 D CB 0.628 41.486 40.800 0.097 0.000 1.068 74 D HN 0.634 nan 8.370 nan 0.000 0.511 75 T N -1.788 112.802 114.554 0.060 0.000 2.904 75 T HA -0.155 4.185 4.350 -0.017 0.000 0.267 75 T C 1.725 176.549 174.700 0.207 0.000 1.059 75 T CA 0.594 62.736 62.100 0.069 0.000 1.137 75 T CB 0.264 69.206 68.868 0.123 0.000 0.879 75 T HN 0.180 nan 8.240 nan 0.000 0.467 76 K N 1.087 121.615 120.400 0.214 0.000 2.026 76 K HA -0.066 4.243 4.320 -0.017 0.000 0.208 76 K C 2.559 179.266 176.600 0.179 0.000 1.048 76 K CA 1.488 57.909 56.287 0.224 0.000 0.929 76 K CB -0.319 32.262 32.500 0.135 0.000 0.713 76 K HN 0.334 nan 8.250 nan 0.000 0.439 77 S N 0.062 115.836 115.700 0.124 0.000 2.382 77 S HA -0.172 4.288 4.470 -0.017 0.000 0.228 77 S C 1.564 176.204 174.600 0.067 0.000 1.027 77 S CA 1.208 59.461 58.200 0.087 0.000 0.991 77 S CB -0.456 62.788 63.200 0.073 0.000 0.823 77 S HN 0.424 nan 8.310 nan 0.000 0.469 78 Y N 0.869 121.120 120.300 -0.083 0.000 2.114 78 Y HA -0.198 4.341 4.550 -0.018 0.000 0.284 78 Y C 1.865 177.658 175.900 -0.177 0.000 1.143 78 Y CA 1.342 59.314 58.100 -0.214 0.000 1.135 78 Y CB -0.587 37.624 38.460 -0.415 0.000 0.980 78 Y HN 0.285 nan 8.280 nan 0.000 0.499 79 W N 0.714 122.019 121.300 0.009 0.000 2.381 79 W HA -0.102 4.550 4.660 -0.014 0.000 0.301 79 W C 2.414 178.879 176.519 -0.090 0.000 1.205 79 W CA 1.136 58.441 57.345 -0.067 0.000 1.285 79 W CB -0.181 29.316 29.460 0.061 0.000 1.133 79 W HN -0.119 nan 8.180 nan 0.000 0.521 80 K N 0.159 120.663 120.400 0.173 0.000 2.147 80 K HA -0.119 4.191 4.320 -0.017 0.000 0.205 80 K C 2.172 178.785 176.600 0.021 0.000 1.049 80 K CA 1.319 57.660 56.287 0.090 0.000 0.936 80 K CB -0.464 32.082 32.500 0.075 0.000 0.722 80 K HN 0.109 nan 8.250 nan 0.000 0.446 81 A N 0.932 123.729 122.820 -0.038 0.000 2.067 81 A HA -0.058 4.252 4.320 -0.017 0.000 0.219 81 A C 1.804 179.334 177.584 -0.090 0.000 1.158 81 A CA 1.011 53.007 52.037 -0.069 0.000 0.661 81 A CB -0.309 18.634 19.000 -0.095 0.000 0.801 81 A HN 0.176 nan 8.150 nan 0.000 0.452 82 L N -1.286 119.868 121.223 -0.115 0.000 2.592 82 L HA 0.223 4.552 4.340 -0.017 0.000 0.227 82 L C 1.521 178.402 176.870 0.018 0.000 1.127 82 L CA 0.475 55.273 54.840 -0.071 0.000 0.884 82 L CB -0.075 41.921 42.059 -0.105 0.000 1.065 82 L HN 0.536 nan 8.230 nan 0.000 0.457 83 G N 1.145 109.964 108.800 0.031 0.000 2.147 83 G HA2 -0.275 3.674 3.960 -0.017 0.000 0.244 83 G HA3 -0.275 3.674 3.960 -0.017 0.000 0.244 83 G C -0.006 174.932 174.900 0.064 0.000 1.005 83 G CA -0.076 45.050 45.100 0.043 0.000 0.713 83 G HN 0.303 nan 8.290 nan 0.000 0.515 84 I N 0.746 121.380 120.570 0.106 0.000 2.433 84 I HA 0.470 4.630 4.170 -0.017 0.000 0.292 84 I C 0.531 176.696 176.117 0.080 0.000 1.001 84 I CA -0.789 60.569 61.300 0.096 0.000 1.119 84 I CB 2.084 40.177 38.000 0.154 0.000 1.289 84 I HN 0.107 nan 8.210 nan 0.000 0.438 85 S N 7.785 123.499 115.700 0.024 0.000 2.448 85 S HA 0.463 4.922 4.470 -0.017 0.000 0.279 85 S C -2.227 172.318 174.600 -0.093 0.000 1.195 85 S CA -1.042 57.161 58.200 0.005 0.000 1.051 85 S CB 0.281 63.496 63.200 0.024 0.000 0.948 85 S HN 0.382 nan 8.310 nan 0.000 0.493 86 P HA 0.353 nan 4.420 nan 0.000 0.287 86 P C 0.188 177.310 177.300 -0.295 0.000 1.292 86 P CA -0.759 62.188 63.100 -0.255 0.000 0.879 86 P CB 0.888 32.589 31.700 0.002 0.000 1.214 87 F N 0.430 119.978 119.950 -0.671 0.000 2.179 87 F HA 0.105 4.628 4.527 -0.006 0.000 0.292 87 F C 0.856 176.424 175.800 -0.388 0.000 1.089 87 F CA 0.934 58.515 58.000 -0.699 0.000 1.295 87 F CB -0.556 37.814 39.000 -1.049 0.000 1.041 87 F HN 0.288 nan 8.300 nan 0.000 0.487 88 H N 0.385 119.385 119.070 -0.117 0.000 2.511 88 H HA 0.175 4.719 4.556 -0.021 0.000 0.346 88 H C 1.193 176.430 175.328 -0.153 0.000 1.128 88 H CA -0.223 55.736 56.048 -0.148 0.000 1.342 88 H CB 0.831 30.677 29.762 0.140 0.000 1.470 88 H HN 0.023 nan 8.280 nan 0.000 0.546 89 E N 1.258 121.376 120.200 -0.138 0.000 2.150 89 E HA -0.071 4.269 4.350 -0.017 0.000 0.193 89 E C -0.093 176.481 176.600 -0.043 0.000 0.985 89 E CA 1.155 57.466 56.400 -0.148 0.000 0.814 89 E CB 0.063 29.590 29.700 -0.289 0.000 0.752 89 E HN 0.777 nan 8.360 nan 0.000 0.466 90 H N -3.488 115.621 119.070 0.066 0.000 2.904 90 H HA 0.631 5.177 4.556 -0.016 0.000 0.290 90 H C -1.401 173.876 175.328 -0.085 0.000 1.437 90 H CA -0.644 55.404 56.048 -0.000 0.000 1.147 90 H CB 0.618 30.370 29.762 -0.016 0.000 1.824 90 H HN -0.022 nan 8.280 nan 0.000 0.505 91 A N 0.996 123.795 122.820 -0.036 0.000 2.330 91 A HA 0.705 5.014 4.320 -0.017 0.000 0.327 91 A C -0.991 176.551 177.584 -0.070 0.000 1.155 91 A CA -0.730 51.084 52.037 -0.370 0.000 0.803 91 A CB 0.769 19.186 19.000 -0.972 0.000 1.208 91 A HN 0.712 nan 8.150 nan 0.000 0.477 92 E N 1.300 121.518 120.200 0.031 0.000 2.256 92 E HA 0.563 4.903 4.350 -0.017 0.000 0.268 92 E C -1.402 175.244 176.600 0.077 0.000 0.877 92 E CA -1.041 55.382 56.400 0.038 0.000 0.757 92 E CB 0.999 30.716 29.700 0.027 0.000 1.183 92 E HN 0.212 nan 8.360 nan 0.000 0.418 93 V N 2.394 122.355 119.914 0.078 0.000 2.378 93 V HA 0.521 4.631 4.120 -0.017 0.000 0.288 93 V C -0.604 175.626 176.094 0.227 0.000 1.016 93 V CA -0.883 61.513 62.300 0.160 0.000 0.840 93 V CB 1.672 33.586 31.823 0.151 0.000 0.994 93 V HN 0.608 nan 8.190 nan 0.000 0.431 94 V N 6.722 126.777 119.914 0.235 0.000 2.487 94 V HA 0.724 4.833 4.120 -0.017 0.000 0.298 94 V C -0.558 175.725 176.094 0.315 0.000 1.028 94 V CA -0.501 61.916 62.300 0.195 0.000 0.860 94 V CB 1.292 33.197 31.823 0.138 0.000 0.991 94 V HN 0.830 nan 8.190 nan 0.000 0.427 95 F N 1.281 121.318 119.950 0.145 0.000 2.686 95 F HA 0.790 5.306 4.527 -0.018 0.000 0.311 95 F C -0.483 175.403 175.800 0.144 0.000 1.128 95 F CA -0.890 57.191 58.000 0.134 0.000 0.946 95 F CB 1.513 40.588 39.000 0.125 0.000 1.336 95 F HN 0.222 nan 8.300 nan 0.000 0.457 96 T N 2.094 116.779 114.554 0.219 0.000 2.767 96 T HA 0.693 5.032 4.350 -0.017 0.000 0.288 96 T C -0.082 174.759 174.700 0.234 0.000 0.963 96 T CA -0.235 61.927 62.100 0.104 0.000 1.019 96 T CB 1.142 70.063 68.868 0.088 0.000 0.923 96 T HN 0.907 nan 8.240 nan 0.000 0.468 97 A N 4.478 127.336 122.820 0.063 0.000 2.362 97 A HA 0.534 4.844 4.320 -0.017 0.000 0.276 97 A C 0.183 177.809 177.584 0.070 0.000 1.153 97 A CA -0.616 51.414 52.037 -0.012 0.000 0.813 97 A CB 0.125 18.803 19.000 -0.536 0.000 1.081 97 A HN 0.782 nan 8.150 nan 0.000 0.507 98 N N 2.183 121.017 118.700 0.222 0.000 2.399 98 N HA 0.163 4.893 4.740 -0.017 0.000 0.284 98 N C -0.799 174.808 175.510 0.162 0.000 1.025 98 N CA -0.481 52.661 53.050 0.153 0.000 0.885 98 N CB 2.034 40.612 38.487 0.152 0.000 1.339 98 N HN 0.567 nan 8.380 nan 0.000 0.487 99 D N 0.333 120.793 120.400 0.099 0.000 2.269 99 D HA -0.045 4.584 4.640 -0.017 0.000 0.208 99 D C 1.180 177.524 176.300 0.073 0.000 0.963 99 D CA 1.136 55.191 54.000 0.093 0.000 0.864 99 D CB 0.290 41.127 40.800 0.062 0.000 0.936 99 D HN 0.386 nan 8.370 nan 0.000 0.505 100 S N -0.273 115.464 115.700 0.062 0.000 2.481 100 S HA 0.076 4.536 4.470 -0.017 0.000 0.231 100 S C 1.304 175.926 174.600 0.037 0.000 0.996 100 S CA 0.479 58.706 58.200 0.044 0.000 0.942 100 S CB 0.065 63.287 63.200 0.038 0.000 0.768 100 S HN 0.285 nan 8.310 nan 0.000 0.520 101 G N 1.897 110.725 108.800 0.048 0.000 2.537 101 G HA2 0.541 4.491 3.960 -0.017 0.000 0.297 101 G HA3 0.541 4.491 3.960 -0.017 0.000 0.297 101 G C -2.916 171.970 174.900 -0.023 0.000 1.310 101 G CA -1.680 43.427 45.100 0.012 0.000 1.027 101 G HN 0.088 nan 8.290 nan 0.000 0.505 102 P HA 0.184 nan 4.420 nan 0.000 0.271 102 P C 0.445 177.640 177.300 -0.175 0.000 1.244 102 P CA -0.323 62.707 63.100 -0.117 0.000 0.793 102 P CB 0.700 32.316 31.700 -0.140 0.000 0.984 103 R N 0.341 120.782 120.500 -0.099 0.000 2.265 103 R HA 0.162 4.492 4.340 -0.017 0.000 0.194 103 R C 0.404 176.719 176.300 0.026 0.000 0.931 103 R CA 0.515 56.622 56.100 0.011 0.000 1.032 103 R CB 0.104 30.430 30.300 0.044 0.000 0.980 103 R HN 0.483 nan 8.270 nan 0.000 0.497 104 R N 0.658 121.089 120.500 -0.116 0.000 2.534 104 R HA 0.382 4.711 4.340 -0.017 0.000 0.301 104 R C -1.328 174.867 176.300 -0.175 0.000 0.961 104 R CA -0.624 55.453 56.100 -0.039 0.000 0.871 104 R CB 1.573 31.857 30.300 -0.027 0.000 1.170 104 R HN -0.093 nan 8.270 nan 0.000 0.446 105 Y N 0.466 120.738 120.300 -0.047 0.000 2.341 105 Y HA 0.317 4.856 4.550 -0.018 0.000 0.338 105 Y C 0.284 176.095 175.900 -0.149 0.000 0.965 105 Y CA -0.634 57.409 58.100 -0.096 0.000 1.108 105 Y CB 2.406 40.808 38.460 -0.096 0.000 1.180 105 Y HN 0.390 nan 8.280 nan 0.000 0.458 106 T N 5.247 119.784 114.554 -0.028 0.000 2.770 106 T HA 0.487 4.827 4.350 -0.017 0.000 0.283 106 T C -0.490 174.150 174.700 -0.101 0.000 0.988 106 T CA -0.525 61.529 62.100 -0.078 0.000 0.957 106 T CB 0.443 69.264 68.868 -0.079 0.000 0.930 106 T HN 0.264 nan 8.240 nan 0.000 0.443 107 I N 3.496 123.991 120.570 -0.126 0.000 2.307 107 I HA 0.542 4.702 4.170 -0.017 0.000 0.289 107 I C 0.426 176.487 176.117 -0.094 0.000 1.021 107 I CA -0.858 60.363 61.300 -0.131 0.000 1.224 107 I CB 0.494 38.407 38.000 -0.144 0.000 1.376 107 I HN 0.648 nan 8.210 nan 0.000 0.470 108 A N 5.673 128.452 122.820 -0.069 0.000 2.337 108 A HA 0.934 5.244 4.320 -0.017 0.000 0.329 108 A C -0.391 177.177 177.584 -0.027 0.000 1.146 108 A CA -0.487 51.518 52.037 -0.053 0.000 0.800 108 A CB 1.489 20.465 19.000 -0.040 0.000 1.220 108 A HN 0.795 nan 8.150 nan 0.000 0.472 109 A N 1.254 124.055 122.820 -0.032 0.000 2.449 109 A HA 0.703 5.012 4.320 -0.017 0.000 0.302 109 A C -1.461 176.126 177.584 0.005 0.000 1.048 109 A CA -0.423 51.613 52.037 -0.001 0.000 0.708 109 A CB 1.327 20.296 19.000 -0.052 0.000 1.274 109 A HN 1.589 nan 8.150 nan 0.000 0.410 110 L N 2.791 124.055 121.223 0.068 0.000 2.343 110 L HA 0.672 5.002 4.340 -0.017 0.000 0.278 110 L C -1.327 175.644 176.870 0.168 0.000 0.996 110 L CA -0.251 54.641 54.840 0.087 0.000 0.831 110 L CB 1.047 43.158 42.059 0.087 0.000 1.232 110 L HN 0.623 nan 8.230 nan 0.000 0.413 111 L N 4.278 125.614 121.223 0.188 0.000 2.317 111 L HA 0.700 5.029 4.340 -0.017 0.000 0.281 111 L C -0.025 177.180 176.870 0.557 0.000 1.024 111 L CA -0.352 54.708 54.840 0.366 0.000 0.810 111 L CB 1.691 43.911 42.059 0.267 0.000 1.240 111 L HN 0.631 nan 8.230 nan 0.000 0.427 112 S N 1.943 117.954 115.700 0.519 0.000 2.632 112 S HA 0.453 4.913 4.470 -0.017 0.000 0.289 112 S C -2.063 172.545 174.600 0.013 0.000 1.115 112 S CA -0.994 57.381 58.200 0.292 0.000 0.889 112 S CB 2.378 65.677 63.200 0.164 0.000 1.116 112 S HN 0.351 nan 8.310 nan 0.000 0.486 113 P HA -0.051 nan 4.420 nan 0.000 0.216 113 P C 0.074 177.235 177.300 -0.232 0.000 1.150 113 P CA 1.419 64.095 63.100 -0.706 0.000 0.837 113 P CB 0.051 31.407 31.700 -0.573 0.000 0.786 114 Y N -1.493 118.769 120.300 -0.063 0.000 2.584 114 Y HA 0.297 4.837 4.550 -0.017 0.000 0.254 114 Y C 0.747 176.700 175.900 0.089 0.000 1.177 114 Y CA -0.164 57.902 58.100 -0.056 0.000 1.216 114 Y CB 0.299 38.621 38.460 -0.231 0.000 1.172 114 Y HN -0.088 nan 8.280 nan 0.000 0.529 115 S N -0.539 115.373 115.700 0.354 0.000 2.550 115 S HA 0.724 5.184 4.470 -0.017 0.000 0.270 115 S C -1.377 173.416 174.600 0.322 0.000 1.145 115 S CA -0.723 57.644 58.200 0.278 0.000 0.852 115 S CB 1.682 64.958 63.200 0.127 0.000 1.119 115 S HN 0.214 nan 8.310 nan 0.000 0.465 116 Y N -1.233 119.126 120.300 0.098 0.000 2.597 116 Y HA 0.877 5.422 4.550 -0.009 0.000 0.340 116 Y C -0.982 174.938 175.900 0.034 0.000 1.097 116 Y CA -0.978 57.156 58.100 0.057 0.000 1.037 116 Y CB 1.137 39.603 38.460 0.009 0.000 1.305 116 Y HN 0.712 nan 8.280 nan 0.000 0.463 117 S N 0.871 116.710 115.700 0.232 0.000 2.568 117 S HA 0.773 5.232 4.470 -0.017 0.000 0.293 117 S C -1.110 173.604 174.600 0.191 0.000 1.089 117 S CA -0.788 57.491 58.200 0.131 0.000 0.945 117 S CB 1.981 65.226 63.200 0.074 0.000 1.077 117 S HN 0.851 nan 8.310 nan 0.000 0.485 118 T N 0.831 115.468 114.554 0.138 0.000 2.916 118 T HA 0.707 5.046 4.350 -0.017 0.000 0.305 118 T C -1.169 173.562 174.700 0.052 0.000 1.119 118 T CA -0.272 61.888 62.100 0.101 0.000 1.008 118 T CB 1.870 70.819 68.868 0.134 0.000 1.129 118 T HN 0.572 nan 8.240 nan 0.000 0.480 119 T N 1.573 116.139 114.554 0.019 0.000 2.896 119 T HA 0.786 5.125 4.350 -0.017 0.000 0.297 119 T C -1.364 173.316 174.700 -0.032 0.000 1.108 119 T CA -0.320 61.779 62.100 -0.000 0.000 1.004 119 T CB 1.334 70.202 68.868 -0.001 0.000 1.159 119 T HN 0.930 nan 8.240 nan 0.000 0.499 120 A N 2.251 125.046 122.820 -0.041 0.000 2.330 120 A HA 0.754 5.064 4.320 -0.017 0.000 0.327 120 A C -0.955 176.593 177.584 -0.060 0.000 1.155 120 A CA -0.524 51.469 52.037 -0.073 0.000 0.803 120 A CB 1.063 20.014 19.000 -0.082 0.000 1.208 120 A HN 0.707 nan 8.150 nan 0.000 0.477 121 V N 3.291 123.163 119.914 -0.072 0.000 2.376 121 V HA 0.426 4.536 4.120 -0.017 0.000 0.287 121 V C -0.564 175.464 176.094 -0.109 0.000 1.015 121 V CA -0.474 61.783 62.300 -0.072 0.000 0.834 121 V CB 1.172 32.960 31.823 -0.058 0.000 1.001 121 V HN 0.614 nan 8.190 nan 0.000 0.428 122 V N 4.558 124.389 119.914 -0.138 0.000 2.407 122 V HA 0.761 4.870 4.120 -0.017 0.000 0.291 122 V C 0.214 176.194 176.094 -0.189 0.000 1.018 122 V CA -0.232 61.919 62.300 -0.249 0.000 0.842 122 V CB 1.759 33.389 31.823 -0.321 0.000 0.996 122 V HN 1.010 nan 8.190 nan 0.000 0.426 123 T N 1.098 115.543 114.554 -0.182 0.000 2.883 123 T HA 0.598 4.938 4.350 -0.017 0.000 0.296 123 T C -0.625 174.018 174.700 -0.097 0.000 1.117 123 T CA -0.891 61.143 62.100 -0.111 0.000 1.006 123 T CB 2.393 71.217 68.868 -0.074 0.000 1.191 123 T HN 0.360 nan 8.240 nan 0.000 0.508 124 N N 0.000 118.664 118.700 -0.061 0.000 1.763 124 N HA 0.000 4.730 4.740 -0.017 0.000 0.220 124 N CA 0.000 53.028 53.050 -0.037 0.000 0.885 124 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667