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 1f86_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTM AVVTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.008 174.990 0.030 0.000 1.270 10 C CA 0.000 59.038 59.018 0.033 0.000 1.963 10 C CB 0.000 27.773 27.740 0.056 0.000 2.134 11 P HA 0.168 nan 4.420 nan 0.000 0.255 11 P C -0.163 177.152 177.300 0.024 0.000 1.248 11 P CA 0.317 63.481 63.100 0.107 0.000 0.807 11 P CB 0.433 32.309 31.700 0.292 0.000 1.150 12 L N 0.176 121.305 121.223 -0.155 0.000 2.476 12 L HA 0.531 4.872 4.340 0.001 0.000 0.269 12 L C -1.243 175.532 176.870 -0.158 0.000 0.965 12 L CA -0.791 53.928 54.840 -0.203 0.000 0.845 12 L CB 1.726 43.468 42.059 -0.528 0.000 1.259 12 L HN -0.258 nan 8.230 nan 0.000 0.403 13 M N 4.804 124.324 119.600 -0.132 0.000 2.464 13 M HA 0.720 5.201 4.480 0.001 0.000 0.308 13 M C -1.224 174.966 176.300 -0.182 0.000 1.127 13 M CA -0.784 54.381 55.300 -0.224 0.000 0.913 13 M CB 2.514 34.954 32.600 -0.267 0.000 1.689 13 M HN 0.245 nan 8.290 nan 0.000 0.445 14 V N 1.892 121.679 119.914 -0.212 0.000 2.604 14 V HA 0.626 4.747 4.120 0.001 0.000 0.305 14 V C -0.804 175.194 176.094 -0.160 0.000 1.043 14 V CA -0.758 61.451 62.300 -0.152 0.000 0.888 14 V CB 2.089 33.839 31.823 -0.122 0.000 0.995 14 V HN 0.787 nan 8.190 nan 0.000 0.429 15 K N 3.272 123.598 120.400 -0.122 0.000 2.471 15 K HA 0.805 5.126 4.320 0.001 0.000 0.252 15 K C -1.836 174.704 176.600 -0.100 0.000 0.938 15 K CA -0.430 55.795 56.287 -0.104 0.000 0.796 15 K CB 2.124 34.577 32.500 -0.079 0.000 1.161 15 K HN 0.468 nan 8.250 nan 0.000 0.425 16 V N 5.508 125.351 119.914 -0.117 0.000 2.577 16 V HA 0.497 4.617 4.120 0.001 0.000 0.303 16 V C -0.712 175.294 176.094 -0.148 0.000 1.042 16 V CA -0.858 61.350 62.300 -0.153 0.000 0.872 16 V CB 1.468 33.150 31.823 -0.235 0.000 0.998 16 V HN 0.711 nan 8.190 nan 0.000 0.423 17 L N 2.995 124.150 121.223 -0.114 0.000 2.341 17 L HA 0.657 4.998 4.340 0.001 0.000 0.267 17 L C -0.822 176.012 176.870 -0.060 0.000 1.009 17 L CA -0.572 54.226 54.840 -0.070 0.000 0.819 17 L CB 2.339 44.390 42.059 -0.014 0.000 1.323 17 L HN 0.587 nan 8.230 nan 0.000 0.425 18 D N 1.266 121.659 120.400 -0.011 0.000 2.427 18 D HA 0.348 4.988 4.640 0.001 0.000 0.226 18 D C 0.394 176.795 176.300 0.167 0.000 1.076 18 D CA -0.328 53.722 54.000 0.084 0.000 0.849 18 D CB 2.183 43.038 40.800 0.093 0.000 1.052 18 D HN 0.608 nan 8.370 nan 0.000 0.515 19 A N 3.338 126.299 122.820 0.233 0.000 2.167 19 A HA 0.021 4.341 4.320 0.001 0.000 0.214 19 A C 1.922 179.627 177.584 0.202 0.000 1.151 19 A CA 0.438 52.589 52.037 0.191 0.000 0.735 19 A CB 0.125 19.233 19.000 0.180 0.000 0.802 19 A HN 0.483 nan 8.150 nan 0.000 0.467 20 V N -0.366 119.723 119.914 0.292 0.000 2.407 20 V HA -0.130 3.990 4.120 0.001 0.000 0.245 20 V C 2.457 178.660 176.094 0.183 0.000 1.041 20 V CA 1.939 64.385 62.300 0.243 0.000 1.040 20 V CB -0.562 31.465 31.823 0.340 0.000 0.671 20 V HN 0.534 nan 8.190 nan 0.000 0.455 21 R N -0.150 120.462 120.500 0.188 0.000 2.254 21 R HA 0.270 4.611 4.340 0.001 0.000 0.195 21 R C 1.430 177.787 176.300 0.095 0.000 0.957 21 R CA 0.653 56.830 56.100 0.129 0.000 1.024 21 R CB 0.193 30.568 30.300 0.125 0.000 0.952 21 R HN 0.541 nan 8.270 nan 0.000 0.484 22 G N 1.372 110.230 108.800 0.096 0.000 2.298 22 G HA2 -0.245 3.715 3.960 0.001 0.000 0.287 22 G HA3 -0.245 3.715 3.960 0.001 0.000 0.287 22 G C -0.384 174.548 174.900 0.054 0.000 1.075 22 G CA 0.430 45.571 45.100 0.068 0.000 0.960 22 G HN 0.293 nan 8.290 nan 0.000 0.502 23 S N -0.075 115.658 115.700 0.055 0.000 2.638 23 S HA 0.785 5.255 4.470 0.001 0.000 0.274 23 S C -2.784 171.828 174.600 0.021 0.000 1.157 23 S CA -0.995 57.228 58.200 0.039 0.000 0.826 23 S CB 2.925 66.154 63.200 0.049 0.000 1.139 23 S HN 0.202 nan 8.310 nan 0.000 0.474 24 P HA 0.195 nan 4.420 nan 0.000 0.267 24 P C -1.305 175.974 177.300 -0.034 0.000 1.200 24 P CA -0.126 62.962 63.100 -0.021 0.000 0.772 24 P CB 0.146 31.837 31.700 -0.014 0.000 0.855 25 A N 4.217 126.962 122.820 -0.125 0.000 2.294 25 A HA 0.446 4.767 4.320 0.001 0.000 0.316 25 A C 0.313 177.804 177.584 -0.156 0.000 1.359 25 A CA -0.625 51.259 52.037 -0.255 0.000 0.956 25 A CB -0.706 17.868 19.000 -0.711 0.000 1.155 25 A HN 0.439 nan 8.150 nan 0.000 0.544 26 I N 2.034 122.622 120.570 0.030 0.000 2.499 26 I HA 0.202 4.372 4.170 0.001 0.000 0.296 26 I C 0.163 176.324 176.117 0.072 0.000 0.992 26 I CA -0.472 60.848 61.300 0.033 0.000 1.297 26 I CB 0.766 38.793 38.000 0.044 0.000 1.410 26 I HN 0.722 nan 8.210 nan 0.000 0.507 27 N N 2.303 121.017 118.700 0.023 0.000 2.754 27 N HA -0.131 4.609 4.740 0.001 0.000 0.248 27 N C -0.857 174.679 175.510 0.043 0.000 1.093 27 N CA 0.340 53.408 53.050 0.029 0.000 0.699 27 N CB -1.289 37.220 38.487 0.037 0.000 1.016 27 N HN 0.255 nan 8.380 nan 0.000 0.552 28 V N 0.421 120.321 119.914 -0.023 0.000 2.432 28 V HA 0.562 4.682 4.120 0.001 0.000 0.271 28 V C 1.093 177.157 176.094 -0.050 0.000 1.046 28 V CA -0.712 61.551 62.300 -0.061 0.000 0.945 28 V CB 1.385 33.069 31.823 -0.232 0.000 0.992 28 V HN 0.400 nan 8.190 nan 0.000 0.471 29 A N 5.482 128.298 122.820 -0.007 0.000 2.388 29 A HA 0.650 4.971 4.320 0.001 0.000 0.257 29 A C -0.365 177.213 177.584 -0.010 0.000 1.095 29 A CA -0.208 51.823 52.037 -0.010 0.000 0.791 29 A CB 0.529 19.571 19.000 0.070 0.000 1.029 29 A HN 0.730 nan 8.150 nan 0.000 0.489 30 V N 4.296 124.156 119.914 -0.091 0.000 2.623 30 V HA 0.374 4.494 4.120 0.001 0.000 0.304 30 V C -0.649 175.317 176.094 -0.214 0.000 1.054 30 V CA -0.568 61.685 62.300 -0.079 0.000 0.882 30 V CB 1.629 33.390 31.823 -0.103 0.000 1.002 30 V HN 0.970 nan 8.190 nan 0.000 0.424 31 H N 2.888 121.895 119.070 -0.105 0.000 2.529 31 H HA 0.642 5.199 4.556 0.001 0.000 0.348 31 H C -1.129 174.018 175.328 -0.301 0.000 1.079 31 H CA -0.556 55.356 56.048 -0.228 0.000 1.198 31 H CB 2.629 32.273 29.762 -0.196 0.000 1.521 31 H HN 0.413 nan 8.280 nan 0.000 0.514 32 V N 4.651 124.381 119.914 -0.306 0.000 2.513 32 V HA 0.333 4.454 4.120 0.001 0.000 0.299 32 V C -0.495 175.379 176.094 -0.366 0.000 1.035 32 V CA -0.592 61.620 62.300 -0.147 0.000 0.889 32 V CB 1.016 32.895 31.823 0.093 0.000 0.988 32 V HN 0.484 nan 8.190 nan 0.000 0.440 33 F N 2.770 122.818 119.950 0.164 0.000 2.579 33 F HA 0.753 5.280 4.527 0.001 0.000 0.324 33 F C 0.178 176.113 175.800 0.225 0.000 1.058 33 F CA -0.823 57.309 58.000 0.220 0.000 0.944 33 F CB 1.925 41.004 39.000 0.132 0.000 1.245 33 F HN 0.306 nan 8.300 nan 0.000 0.477 34 R N 1.960 122.678 120.500 0.363 0.000 2.575 34 R HA 0.325 4.665 4.340 0.001 0.000 0.293 34 R C -1.033 175.250 176.300 -0.028 0.000 0.983 34 R CA -0.904 55.134 56.100 -0.103 0.000 0.887 34 R CB 1.709 31.737 30.300 -0.454 0.000 1.184 34 R HN 0.761 nan 8.270 nan 0.000 0.445 35 K N 3.241 123.461 120.400 -0.301 0.000 2.416 35 K HA 0.252 4.572 4.320 0.001 0.000 0.283 35 K C -0.625 175.774 176.600 -0.335 0.000 1.037 35 K CA -0.024 55.928 56.287 -0.559 0.000 0.995 35 K CB 0.966 32.948 32.500 -0.863 0.000 0.938 35 K HN 0.638 nan 8.250 nan 0.000 0.475 36 A N 3.491 126.158 122.820 -0.255 0.000 2.240 36 A HA 0.494 4.815 4.320 0.001 0.000 0.292 36 A C 1.066 178.554 177.584 -0.160 0.000 1.121 36 A CA 0.197 52.142 52.037 -0.153 0.000 0.851 36 A CB 0.553 19.502 19.000 -0.086 0.000 1.167 36 A HN 0.935 nan 8.150 nan 0.000 0.503 37 A N -0.360 122.395 122.820 -0.108 0.000 2.019 37 A HA -0.091 4.230 4.320 0.001 0.000 0.219 37 A C 1.017 178.541 177.584 -0.101 0.000 1.164 37 A CA 2.052 54.031 52.037 -0.097 0.000 0.644 37 A CB -0.793 18.168 19.000 -0.065 0.000 0.805 37 A HN 0.830 nan 8.150 nan 0.000 0.449 38 D N -2.513 117.828 120.400 -0.099 0.000 2.358 38 D HA 0.249 4.890 4.640 0.001 0.000 0.224 38 D C 0.261 176.484 176.300 -0.129 0.000 1.123 38 D CA 0.464 54.408 54.000 -0.093 0.000 0.833 38 D CB 0.100 40.860 40.800 -0.067 0.000 0.946 38 D HN 0.258 nan 8.370 nan 0.000 0.505 39 D N -0.824 119.465 120.400 -0.186 0.000 3.070 39 D HA -0.171 4.469 4.640 0.001 0.000 0.210 39 D C -0.376 175.722 176.300 -0.337 0.000 1.103 39 D CA 1.510 55.351 54.000 -0.265 0.000 0.980 39 D CB -1.428 39.257 40.800 -0.192 0.000 1.100 39 D HN 0.483 nan 8.370 nan 0.000 0.423 40 T N -3.450 110.943 114.554 -0.268 0.000 2.936 40 T HA 0.597 4.947 4.350 0.001 0.000 0.282 40 T C 0.208 174.724 174.700 -0.307 0.000 1.003 40 T CA -0.734 61.216 62.100 -0.251 0.000 1.005 40 T CB 0.857 69.675 68.868 -0.083 0.000 1.097 40 T HN 0.206 nan 8.240 nan 0.000 0.532 41 W N 1.357 122.625 121.300 -0.052 0.000 2.387 41 W HA 0.385 5.045 4.660 0.001 0.000 0.310 41 W C 0.525 177.101 176.519 0.095 0.000 1.181 41 W CA -0.613 56.717 57.345 -0.024 0.000 1.333 41 W CB 0.351 29.708 29.460 -0.171 0.000 1.286 41 W HN 0.605 nan 8.180 nan 0.000 0.455 42 E N 4.749 125.174 120.200 0.375 0.000 2.227 42 E HA 0.215 4.566 4.350 0.001 0.000 0.282 42 E C -2.159 174.716 176.600 0.458 0.000 1.015 42 E CA -2.029 54.566 56.400 0.325 0.000 0.823 42 E CB 1.012 30.823 29.700 0.186 0.000 1.081 42 E HN -0.045 nan 8.360 nan 0.000 0.396 43 P HA -0.063 nan 4.420 nan 0.000 0.264 43 P C -0.763 176.623 177.300 0.144 0.000 1.193 43 P CA 0.445 63.645 63.100 0.167 0.000 0.763 43 P CB 0.317 32.095 31.700 0.130 0.000 0.810 44 F N 3.462 123.353 119.950 -0.098 0.000 2.549 44 F HA 0.594 5.121 4.527 0.001 0.000 0.275 44 F C 0.090 175.857 175.800 -0.055 0.000 0.990 44 F CA 0.493 58.490 58.000 -0.004 0.000 1.274 44 F CB 0.422 39.493 39.000 0.118 0.000 1.064 44 F HN 0.369 nan 8.300 nan 0.000 0.715 45 A N -0.249 122.507 122.820 -0.106 0.000 2.608 45 A HA 0.651 4.971 4.320 0.001 0.000 0.292 45 A C -1.134 176.325 177.584 -0.209 0.000 1.066 45 A CA 0.063 51.975 52.037 -0.207 0.000 0.676 45 A CB 0.651 19.540 19.000 -0.185 0.000 1.277 45 A HN 0.514 nan 8.150 nan 0.000 0.413 46 S N -0.598 114.960 115.700 -0.238 0.000 2.625 46 S HA 0.987 5.458 4.470 0.001 0.000 0.271 46 S C -0.159 174.285 174.600 -0.260 0.000 1.161 46 S CA 0.017 58.015 58.200 -0.337 0.000 0.820 46 S CB 1.294 64.150 63.200 -0.573 0.000 1.137 46 S HN 2.669 nan 8.310 nan 0.000 0.470 47 G N 0.183 108.821 108.800 -0.271 0.000 2.427 47 G HA2 0.634 4.595 3.960 0.001 0.000 0.306 47 G HA3 0.634 4.595 3.960 0.001 0.000 0.306 47 G C -2.231 172.576 174.900 -0.154 0.000 1.280 47 G CA -0.643 44.352 45.100 -0.176 0.000 0.837 47 G HN 1.057 nan 8.290 nan 0.000 0.482 48 K N -1.014 119.326 120.400 -0.101 0.000 2.477 48 K HA 0.701 5.021 4.320 0.001 0.000 0.255 48 K C -0.264 176.299 176.600 -0.062 0.000 0.952 48 K CA -0.568 55.673 56.287 -0.077 0.000 0.826 48 K CB 1.868 34.337 32.500 -0.052 0.000 1.331 48 K HN 0.841 nan 8.250 nan 0.000 0.437 49 T N -0.510 114.005 114.554 -0.065 0.000 2.926 49 T HA 0.126 4.477 4.350 0.001 0.000 0.307 49 T C 0.751 175.434 174.700 -0.029 0.000 1.059 49 T CA -0.334 61.732 62.100 -0.057 0.000 1.122 49 T CB 0.770 69.585 68.868 -0.089 0.000 0.972 49 T HN 0.713 nan 8.240 nan 0.000 0.545 50 S N 1.814 117.508 115.700 -0.010 0.000 2.625 50 S HA 0.141 4.611 4.470 0.001 0.000 0.262 50 S C 1.461 176.060 174.600 -0.001 0.000 1.223 50 S CA -0.357 57.843 58.200 0.001 0.000 0.993 50 S CB 0.388 63.600 63.200 0.020 0.000 1.051 50 S HN 0.876 nan 8.310 nan 0.000 0.562 51 E N 0.528 120.729 120.200 0.002 0.000 2.333 51 E HA -0.133 4.218 4.350 0.001 0.000 0.198 51 E C 1.546 178.148 176.600 0.003 0.000 1.007 51 E CA 1.379 57.781 56.400 0.003 0.000 0.845 51 E CB -0.634 29.067 29.700 0.001 0.000 0.766 51 E HN 0.678 nan 8.360 nan 0.000 0.507 52 S N -0.490 115.214 115.700 0.006 0.000 2.577 52 S HA 0.366 4.836 4.470 0.001 0.000 0.219 52 S C 1.482 176.081 174.600 -0.001 0.000 0.962 52 S CA 0.229 58.434 58.200 0.009 0.000 0.921 52 S CB 0.202 63.415 63.200 0.021 0.000 0.789 52 S HN 0.477 nan 8.310 nan 0.000 0.497 53 G N 0.521 109.311 108.800 -0.016 0.000 2.148 53 G HA2 -0.233 3.727 3.960 0.001 0.000 0.254 53 G HA3 -0.233 3.727 3.960 0.001 0.000 0.254 53 G C -0.286 174.583 174.900 -0.052 0.000 0.981 53 G CA 0.263 45.333 45.100 -0.050 0.000 0.670 53 G HN 0.619 nan 8.290 nan 0.000 0.528 54 E N -0.981 119.213 120.200 -0.011 0.000 2.221 54 E HA 0.709 5.059 4.350 0.001 0.000 0.268 54 E C -0.851 175.735 176.600 -0.023 0.000 0.933 54 E CA -1.078 55.307 56.400 -0.025 0.000 0.809 54 E CB 2.185 31.954 29.700 0.116 0.000 1.190 54 E HN 0.242 nan 8.360 nan 0.000 0.406 55 L N 2.586 123.719 121.223 -0.150 0.000 2.406 55 L HA 0.376 4.716 4.340 0.001 0.000 0.270 55 L C -1.664 175.054 176.870 -0.253 0.000 0.982 55 L CA -0.273 54.497 54.840 -0.117 0.000 0.843 55 L CB 0.677 42.665 42.059 -0.119 0.000 1.225 55 L HN 0.542 nan 8.230 nan 0.000 0.412 56 H N 2.741 121.773 119.070 -0.062 0.000 2.651 56 H HA 0.785 5.342 4.556 0.001 0.000 0.353 56 H C 0.933 176.220 175.328 -0.067 0.000 1.178 56 H CA -0.107 55.905 56.048 -0.059 0.000 1.224 56 H CB 1.814 31.548 29.762 -0.047 0.000 1.702 56 H HN 0.757 nan 8.280 nan 0.000 0.550 57 G N 0.087 108.920 108.800 0.056 0.000 2.159 57 G HA2 -0.285 3.675 3.960 0.001 0.000 0.256 57 G HA3 -0.285 3.675 3.960 0.001 0.000 0.256 57 G C 0.950 175.816 174.900 -0.056 0.000 0.977 57 G CA 0.531 45.629 45.100 -0.003 0.000 0.652 57 G HN 0.538 nan 8.290 nan 0.000 0.531 58 L N -0.768 120.404 121.223 -0.085 0.000 2.046 58 L HA 0.194 4.534 4.340 0.001 0.000 0.208 58 L C 1.757 178.549 176.870 -0.129 0.000 1.077 58 L CA 2.084 56.855 54.840 -0.115 0.000 0.747 58 L CB -0.089 41.897 42.059 -0.122 0.000 0.896 58 L HN 0.477 nan 8.230 nan 0.000 0.432 59 T N -2.509 111.976 114.554 -0.114 0.000 2.671 59 T HA 0.418 4.768 4.350 0.001 0.000 0.300 59 T C -0.943 173.737 174.700 -0.033 0.000 1.238 59 T CA -0.149 61.899 62.100 -0.087 0.000 1.020 59 T CB 1.650 70.512 68.868 -0.010 0.000 1.503 59 T HN 0.165 nan 8.240 nan 0.000 0.497 60 T N -0.571 114.006 114.554 0.038 0.000 2.924 60 T HA 0.554 4.904 4.350 0.001 0.000 0.291 60 T C 0.765 175.560 174.700 0.158 0.000 1.045 60 T CA -0.705 61.438 62.100 0.071 0.000 1.015 60 T CB 1.765 70.664 68.868 0.051 0.000 1.103 60 T HN 0.531 nan 8.240 nan 0.000 0.496 61 E N 0.688 120.975 120.200 0.144 0.000 2.153 61 E HA -0.147 4.204 4.350 0.001 0.000 0.194 61 E C 1.712 178.420 176.600 0.179 0.000 0.988 61 E CA 1.256 57.769 56.400 0.189 0.000 0.811 61 E CB 0.063 29.844 29.700 0.134 0.000 0.746 61 E HN 0.786 nan 8.360 nan 0.000 0.466 62 E N 0.553 120.832 120.200 0.133 0.000 2.072 62 E HA -0.182 4.169 4.350 0.001 0.000 0.191 62 E C 2.055 178.751 176.600 0.160 0.000 0.985 62 E CA 0.829 57.300 56.400 0.118 0.000 0.801 62 E CB 0.026 29.774 29.700 0.081 0.000 0.750 62 E HN 0.254 nan 8.360 nan 0.000 0.452 63 E N -0.117 120.200 120.200 0.194 0.000 2.216 63 E HA -0.118 4.233 4.350 0.001 0.000 0.192 63 E C 0.198 177.093 176.600 0.492 0.000 0.988 63 E CA 0.016 56.574 56.400 0.263 0.000 0.834 63 E CB 0.134 29.926 29.700 0.155 0.000 0.772 63 E HN 0.031 nan 8.360 nan 0.000 0.479 64 F N 3.405 123.521 119.950 0.277 0.000 2.626 64 F HA 0.150 4.677 4.527 0.000 0.000 0.353 64 F C 0.070 175.958 175.800 0.146 0.000 1.230 64 F CA -1.265 56.875 58.000 0.234 0.000 1.298 64 F CB -0.482 38.584 39.000 0.110 0.000 1.670 64 F HN -0.203 nan 8.300 nan 0.000 0.633 65 V N 0.639 120.655 119.914 0.170 0.000 3.385 65 V HA 0.288 4.409 4.120 0.001 0.000 0.301 65 V C 0.806 176.859 176.094 -0.068 0.000 1.082 65 V CA -1.041 61.283 62.300 0.040 0.000 1.085 65 V CB 0.562 32.440 31.823 0.091 0.000 1.152 65 V HN 0.445 nan 8.190 nan 0.000 0.465 66 E N 0.660 120.824 120.200 -0.061 0.000 2.467 66 E HA 0.430 4.781 4.350 0.001 0.000 0.264 66 E C 0.088 176.651 176.600 -0.061 0.000 1.020 66 E CA 1.269 57.629 56.400 -0.066 0.000 0.945 66 E CB 0.622 30.294 29.700 -0.045 0.000 0.942 66 E HN 1.334 nan 8.360 nan 0.000 0.449 67 G N 2.378 111.129 108.800 -0.082 0.000 2.324 67 G HA2 0.205 4.165 3.960 0.001 0.000 0.293 67 G HA3 0.205 4.165 3.960 0.001 0.000 0.293 67 G C -1.206 173.526 174.900 -0.280 0.000 1.297 67 G CA -0.741 44.200 45.100 -0.265 0.000 0.853 67 G HN 0.467 nan 8.290 nan 0.000 0.535 68 I N 1.000 121.341 120.570 -0.382 0.000 2.315 68 I HA 0.427 4.598 4.170 0.001 0.000 0.291 68 I C -0.816 175.092 176.117 -0.347 0.000 1.006 68 I CA -0.536 60.614 61.300 -0.250 0.000 1.265 68 I CB 0.928 38.845 38.000 -0.139 0.000 1.387 68 I HN 0.363 nan 8.210 nan 0.000 0.475 69 Y N 5.188 125.298 120.300 -0.317 0.000 2.446 69 Y HA 0.480 5.030 4.550 0.000 0.000 0.338 69 Y C 0.068 175.817 175.900 -0.252 0.000 1.055 69 Y CA -0.822 57.085 58.100 -0.321 0.000 1.101 69 Y CB 1.795 39.837 38.460 -0.696 0.000 1.221 69 Y HN 0.385 nan 8.280 nan 0.000 0.460 70 K N 2.212 122.610 120.400 -0.004 0.000 2.450 70 K HA 0.627 4.947 4.320 0.001 0.000 0.257 70 K C -2.005 174.624 176.600 0.048 0.000 0.953 70 K CA -0.547 55.644 56.287 -0.160 0.000 0.844 70 K CB 1.190 33.223 32.500 -0.778 0.000 1.103 70 K HN 0.541 nan 8.250 nan 0.000 0.429 71 V N 4.407 124.382 119.914 0.101 0.000 2.350 71 V HA 0.239 4.359 4.120 0.001 0.000 0.276 71 V C -0.305 175.813 176.094 0.039 0.000 1.028 71 V CA -0.558 61.801 62.300 0.098 0.000 0.860 71 V CB 1.152 33.059 31.823 0.141 0.000 0.990 71 V HN 0.777 nan 8.190 nan 0.000 0.453 72 E N 5.154 125.379 120.200 0.042 0.000 2.113 72 E HA 0.494 4.844 4.350 0.001 0.000 0.273 72 E C -0.940 175.654 176.600 -0.011 0.000 0.924 72 E CA -0.427 55.952 56.400 -0.036 0.000 0.764 72 E CB 1.981 31.622 29.700 -0.099 0.000 1.104 72 E HN 0.580 nan 8.360 nan 0.000 0.406 73 I N 2.561 123.108 120.570 -0.039 0.000 2.321 73 I HA 0.070 4.240 4.170 0.001 0.000 0.291 73 I C 0.150 176.268 176.117 0.001 0.000 0.998 73 I CA -0.605 60.666 61.300 -0.047 0.000 1.227 73 I CB 1.015 38.944 38.000 -0.118 0.000 1.368 73 I HN 0.435 nan 8.210 nan 0.000 0.466 74 D N 4.513 124.934 120.400 0.036 0.000 2.619 74 D HA 0.002 4.642 4.640 0.001 0.000 0.224 74 D C 1.421 177.771 176.300 0.083 0.000 1.133 74 D CA -0.313 53.744 54.000 0.095 0.000 1.017 74 D CB 0.575 41.443 40.800 0.114 0.000 1.077 74 D HN 0.668 nan 8.370 nan 0.000 0.503 75 T N -0.046 114.559 114.554 0.085 0.000 2.821 75 T HA -0.189 4.161 4.350 0.001 0.000 0.267 75 T C 1.768 176.632 174.700 0.275 0.000 1.046 75 T CA 0.853 63.019 62.100 0.111 0.000 1.139 75 T CB -0.187 68.772 68.868 0.151 0.000 0.871 75 T HN 0.315 nan 8.240 nan 0.000 0.454 76 K N 1.086 121.633 120.400 0.246 0.000 2.057 76 K HA -0.051 4.270 4.320 0.001 0.000 0.206 76 K C 2.487 179.205 176.600 0.196 0.000 1.050 76 K CA 1.410 57.844 56.287 0.245 0.000 0.935 76 K CB -0.268 32.309 32.500 0.127 0.000 0.715 76 K HN 0.363 nan 8.250 nan 0.000 0.439 77 S N 0.071 115.857 115.700 0.144 0.000 2.402 77 S HA -0.157 4.314 4.470 0.001 0.000 0.229 77 S C 1.532 176.188 174.600 0.094 0.000 1.021 77 S CA 1.046 59.309 58.200 0.104 0.000 0.974 77 S CB -0.445 62.806 63.200 0.085 0.000 0.800 77 S HN 0.428 nan 8.310 nan 0.000 0.484 78 Y N 1.095 121.364 120.300 -0.052 0.000 2.114 78 Y HA -0.192 4.358 4.550 0.001 0.000 0.284 78 Y C 1.891 177.700 175.900 -0.152 0.000 1.143 78 Y CA 1.316 59.310 58.100 -0.177 0.000 1.135 78 Y CB -0.659 37.582 38.460 -0.365 0.000 0.980 78 Y HN 0.247 nan 8.280 nan 0.000 0.499 79 W N 0.893 122.202 121.300 0.016 0.000 2.358 79 W HA -0.146 4.515 4.660 0.001 0.000 0.303 79 W C 2.442 178.899 176.519 -0.102 0.000 1.208 79 W CA 1.507 58.805 57.345 -0.078 0.000 1.274 79 W CB -0.217 29.278 29.460 0.059 0.000 1.138 79 W HN -0.069 nan 8.180 nan 0.000 0.515 80 K N -0.021 120.481 120.400 0.170 0.000 2.097 80 K HA -0.069 4.252 4.320 0.001 0.000 0.205 80 K C 2.183 178.790 176.600 0.012 0.000 1.050 80 K CA 1.258 57.594 56.287 0.082 0.000 0.938 80 K CB -0.520 32.024 32.500 0.073 0.000 0.718 80 K HN 0.086 nan 8.250 nan 0.000 0.442 81 A N 0.972 123.769 122.820 -0.039 0.000 2.178 81 A HA -0.062 4.258 4.320 0.001 0.000 0.218 81 A C 1.678 179.199 177.584 -0.105 0.000 1.157 81 A CA 1.007 53.003 52.037 -0.067 0.000 0.689 81 A CB -0.377 18.580 19.000 -0.071 0.000 0.787 81 A HN 0.181 nan 8.150 nan 0.000 0.465 82 L N -1.259 119.876 121.223 -0.146 0.000 2.653 82 L HA 0.262 4.602 4.340 0.001 0.000 0.231 82 L C 1.470 178.338 176.870 -0.004 0.000 1.153 82 L CA 0.412 55.185 54.840 -0.111 0.000 0.933 82 L CB -0.088 41.853 42.059 -0.196 0.000 1.175 82 L HN 0.501 nan 8.230 nan 0.000 0.473 83 G N 0.745 109.552 108.800 0.012 0.000 2.147 83 G HA2 -0.232 3.728 3.960 0.001 0.000 0.244 83 G HA3 -0.232 3.728 3.960 0.001 0.000 0.244 83 G C 0.013 174.949 174.900 0.061 0.000 1.005 83 G CA -0.132 44.987 45.100 0.032 0.000 0.713 83 G HN 0.172 nan 8.290 nan 0.000 0.515 84 I N 0.655 121.287 120.570 0.104 0.000 2.474 84 I HA 0.465 4.636 4.170 0.001 0.000 0.294 84 I C 0.318 176.485 176.117 0.083 0.000 1.005 84 I CA -1.053 60.311 61.300 0.107 0.000 1.113 84 I CB 1.828 39.943 38.000 0.191 0.000 1.289 84 I HN -0.003 nan 8.210 nan 0.000 0.436 85 S N 7.497 123.211 115.700 0.024 0.000 2.464 85 S HA 0.412 4.883 4.470 0.001 0.000 0.313 85 S C -2.008 172.533 174.600 -0.098 0.000 1.078 85 S CA -0.861 57.337 58.200 -0.004 0.000 1.096 85 S CB 0.295 63.499 63.200 0.007 0.000 1.032 85 S HN 0.473 nan 8.310 nan 0.000 0.498 86 P HA 0.373 nan 4.420 nan 0.000 0.287 86 P C 0.554 177.628 177.300 -0.378 0.000 1.296 86 P CA -0.786 62.108 63.100 -0.344 0.000 0.811 86 P CB 0.817 32.379 31.700 -0.230 0.000 1.211 87 F N 0.220 119.725 119.950 -0.742 0.000 2.118 87 F HA 0.015 4.543 4.527 0.001 0.000 0.293 87 F C 1.078 176.621 175.800 -0.428 0.000 1.102 87 F CA 1.096 58.673 58.000 -0.705 0.000 1.247 87 F CB -0.725 37.705 39.000 -0.950 0.000 1.017 87 F HN 0.285 nan 8.300 nan 0.000 0.475 88 H N 0.310 119.342 119.070 -0.064 0.000 2.551 88 H HA 0.153 4.709 4.556 0.001 0.000 0.358 88 H C 1.261 176.513 175.328 -0.127 0.000 1.151 88 H CA -0.116 55.893 56.048 -0.065 0.000 1.374 88 H CB 0.677 30.566 29.762 0.211 0.000 1.473 88 H HN 0.056 nan 8.280 nan 0.000 0.574 89 E N 1.335 121.463 120.200 -0.121 0.000 2.072 89 E HA -0.060 4.290 4.350 0.001 0.000 0.190 89 E C 0.318 176.863 176.600 -0.090 0.000 0.982 89 E CA 1.161 57.447 56.400 -0.189 0.000 0.803 89 E CB 0.177 29.623 29.700 -0.424 0.000 0.755 89 E HN 0.748 nan 8.360 nan 0.000 0.453 90 H N -3.027 116.085 119.070 0.070 0.000 2.932 90 H HA 0.676 5.232 4.556 0.001 0.000 0.307 90 H C -1.243 174.017 175.328 -0.113 0.000 1.391 90 H CA -0.929 55.113 56.048 -0.009 0.000 1.130 90 H CB 1.030 30.779 29.762 -0.021 0.000 1.836 90 H HN -0.035 nan 8.280 nan 0.000 0.522 91 A N 1.199 123.941 122.820 -0.130 0.000 2.318 91 A HA 0.549 4.870 4.320 0.001 0.000 0.324 91 A C -0.853 176.660 177.584 -0.118 0.000 1.170 91 A CA -0.665 51.063 52.037 -0.515 0.000 0.810 91 A CB 0.952 19.288 19.000 -1.105 0.000 1.198 91 A HN 0.606 nan 8.150 nan 0.000 0.484 92 E N 0.573 120.780 120.200 0.013 0.000 2.212 92 E HA 0.602 4.953 4.350 0.001 0.000 0.268 92 E C -1.170 175.481 176.600 0.085 0.000 0.902 92 E CA -0.632 55.799 56.400 0.051 0.000 0.779 92 E CB 2.266 32.016 29.700 0.083 0.000 1.172 92 E HN 0.270 nan 8.360 nan 0.000 0.409 93 V N 2.560 122.527 119.914 0.088 0.000 2.447 93 V HA 0.401 4.522 4.120 0.001 0.000 0.292 93 V C -0.947 175.299 176.094 0.255 0.000 1.021 93 V CA -0.858 61.541 62.300 0.166 0.000 0.850 93 V CB 1.610 33.523 31.823 0.149 0.000 1.005 93 V HN 0.479 nan 8.190 nan 0.000 0.426 94 V N 6.578 126.645 119.914 0.255 0.000 2.409 94 V HA 0.754 4.874 4.120 0.001 0.000 0.291 94 V C -0.599 175.705 176.094 0.349 0.000 1.020 94 V CA -0.522 61.916 62.300 0.230 0.000 0.848 94 V CB 1.222 33.132 31.823 0.146 0.000 0.990 94 V HN 0.826 nan 8.190 nan 0.000 0.430 95 F N 1.019 121.043 119.950 0.122 0.000 2.678 95 F HA 0.696 5.223 4.527 0.001 0.000 0.308 95 F C -0.393 175.466 175.800 0.097 0.000 1.118 95 F CA -0.925 57.130 58.000 0.091 0.000 0.959 95 F CB 1.113 40.145 39.000 0.053 0.000 1.305 95 F HN 0.224 nan 8.300 nan 0.000 0.443 96 T N 2.465 117.120 114.554 0.169 0.000 2.832 96 T HA 0.670 5.020 4.350 0.001 0.000 0.296 96 T C -0.033 174.753 174.700 0.142 0.000 0.968 96 T CA 0.159 62.301 62.100 0.069 0.000 1.107 96 T CB 0.832 69.745 68.868 0.075 0.000 0.916 96 T HN 0.924 nan 8.240 nan 0.000 0.517 97 A N 3.566 126.384 122.820 -0.002 0.000 2.355 97 A HA 0.680 5.000 4.320 0.001 0.000 0.324 97 A C 0.611 178.162 177.584 -0.056 0.000 1.117 97 A CA -0.863 51.120 52.037 -0.090 0.000 0.785 97 A CB 0.464 19.110 19.000 -0.590 0.000 1.254 97 A HN 0.828 nan 8.150 nan 0.000 0.453 98 N N 0.600 119.350 118.700 0.083 0.000 2.741 98 N HA -0.175 4.565 4.740 0.001 0.000 0.250 98 N C 0.289 175.810 175.510 0.019 0.000 1.115 98 N CA 1.331 54.395 53.050 0.023 0.000 0.724 98 N CB -0.739 37.660 38.487 -0.147 0.000 1.090 98 N HN 0.943 nan 8.380 nan 0.000 0.558 99 D N -0.952 119.476 120.400 0.047 0.000 2.355 99 D HA 0.031 4.672 4.640 0.001 0.000 0.218 99 D C 0.310 176.628 176.300 0.030 0.000 1.004 99 D CA 0.444 54.461 54.000 0.029 0.000 0.880 99 D CB -0.099 40.720 40.800 0.032 0.000 0.911 99 D HN 0.147 nan 8.370 nan 0.000 0.528 100 S N -0.262 115.461 115.700 0.039 0.000 2.651 100 S HA 0.583 5.053 4.470 0.001 0.000 0.246 100 S C 0.597 175.212 174.600 0.024 0.000 1.039 100 S CA -0.228 57.990 58.200 0.029 0.000 1.013 100 S CB 0.792 64.010 63.200 0.030 0.000 0.861 100 S HN 0.736 nan 8.310 nan 0.000 0.485 101 G N 2.790 111.604 108.800 0.024 0.000 2.603 101 G HA2 -0.070 3.890 3.960 0.001 0.000 0.686 101 G HA3 -0.070 3.890 3.960 0.001 0.000 0.686 101 G C -3.461 171.457 174.900 0.030 0.000 1.286 101 G CA -1.336 43.776 45.100 0.021 0.000 0.871 101 G HN 0.092 nan 8.290 nan 0.000 0.568 102 P HA 0.375 nan 4.420 nan 0.000 0.268 102 P C -0.284 177.044 177.300 0.046 0.000 1.204 102 P CA 0.194 63.328 63.100 0.056 0.000 0.768 102 P CB 0.714 32.454 31.700 0.066 0.000 0.842 103 R N 2.541 123.083 120.500 0.070 0.000 2.888 103 R HA 0.531 4.871 4.340 0.001 0.000 0.264 103 R C 0.222 176.488 176.300 -0.057 0.000 1.045 103 R CA -1.019 55.027 56.100 -0.091 0.000 0.962 103 R CB 1.755 31.849 30.300 -0.343 0.000 1.210 103 R HN 0.480 nan 8.270 nan 0.000 0.479 104 R N 0.898 121.273 120.500 -0.209 0.000 2.445 104 R HA 0.436 4.776 4.340 0.001 0.000 0.308 104 R C -0.920 175.198 176.300 -0.304 0.000 0.961 104 R CA -0.530 55.516 56.100 -0.090 0.000 0.862 104 R CB 1.265 31.541 30.300 -0.041 0.000 1.144 104 R HN 0.444 nan 8.270 nan 0.000 0.447 105 Y N 0.411 120.739 120.300 0.047 0.000 2.341 105 Y HA 0.290 4.840 4.550 0.000 0.000 0.338 105 Y C 0.191 176.044 175.900 -0.078 0.000 0.965 105 Y CA -0.646 57.441 58.100 -0.022 0.000 1.108 105 Y CB 2.431 40.897 38.460 0.009 0.000 1.180 105 Y HN 0.402 nan 8.280 nan 0.000 0.458 106 T N 5.364 119.924 114.554 0.011 0.000 2.772 106 T HA 0.470 4.820 4.350 0.001 0.000 0.288 106 T C -0.472 174.196 174.700 -0.054 0.000 0.994 106 T CA -0.512 61.566 62.100 -0.038 0.000 0.951 106 T CB 0.302 69.139 68.868 -0.052 0.000 0.933 106 T HN 0.252 nan 8.240 nan 0.000 0.447 107 I N 3.503 124.031 120.570 -0.069 0.000 2.312 107 I HA 0.569 4.739 4.170 0.001 0.000 0.290 107 I C 0.434 176.510 176.117 -0.068 0.000 1.008 107 I CA -1.004 60.248 61.300 -0.080 0.000 1.226 107 I CB 0.430 38.385 38.000 -0.075 0.000 1.371 107 I HN 0.640 nan 8.210 nan 0.000 0.468 108 A N 5.527 128.316 122.820 -0.052 0.000 2.340 108 A HA 0.953 5.274 4.320 0.001 0.000 0.331 108 A C -0.447 177.122 177.584 -0.025 0.000 1.140 108 A CA -0.513 51.498 52.037 -0.044 0.000 0.801 108 A CB 1.563 20.544 19.000 -0.032 0.000 1.234 108 A HN 0.808 nan 8.150 nan 0.000 0.469 109 A N 1.709 124.509 122.820 -0.033 0.000 2.422 109 A HA 0.692 5.012 4.320 0.001 0.000 0.302 109 A C -1.182 176.403 177.584 0.002 0.000 1.041 109 A CA -0.373 51.660 52.037 -0.007 0.000 0.708 109 A CB 0.951 19.913 19.000 -0.063 0.000 1.257 109 A HN 0.788 nan 8.150 nan 0.000 0.414 110 L N 3.107 124.370 121.223 0.066 0.000 2.298 110 L HA 0.488 4.828 4.340 0.001 0.000 0.284 110 L C -0.897 176.072 176.870 0.165 0.000 1.013 110 L CA -0.335 54.556 54.840 0.085 0.000 0.824 110 L CB 1.286 43.396 42.059 0.085 0.000 1.221 110 L HN 0.584 nan 8.230 nan 0.000 0.418 111 L N 2.540 123.872 121.223 0.182 0.000 2.307 111 L HA 0.584 4.924 4.340 0.001 0.000 0.284 111 L C 0.078 177.284 176.870 0.560 0.000 1.023 111 L CA -0.157 54.900 54.840 0.363 0.000 0.810 111 L CB 1.871 44.093 42.059 0.272 0.000 1.231 111 L HN 0.552 nan 8.230 nan 0.000 0.423 112 S N 2.187 118.198 115.700 0.519 0.000 2.634 112 S HA 0.557 5.027 4.470 0.001 0.000 0.296 112 S C -2.119 172.485 174.600 0.006 0.000 1.104 112 S CA -1.465 56.924 58.200 0.314 0.000 0.920 112 S CB 2.017 65.324 63.200 0.179 0.000 1.111 112 S HN 0.313 nan 8.310 nan 0.000 0.493 113 P HA -0.015 nan 4.420 nan 0.000 0.216 113 P C -0.118 177.021 177.300 -0.269 0.000 1.150 113 P CA 1.389 64.058 63.100 -0.720 0.000 0.837 113 P CB 0.027 31.399 31.700 -0.546 0.000 0.786 114 Y N -1.370 118.901 120.300 -0.049 0.000 2.584 114 Y HA 0.302 4.853 4.550 0.001 0.000 0.254 114 Y C 0.746 176.729 175.900 0.138 0.000 1.177 114 Y CA -0.164 57.945 58.100 0.014 0.000 1.216 114 Y CB 0.268 38.650 38.460 -0.131 0.000 1.172 114 Y HN -0.081 nan 8.280 nan 0.000 0.529 115 S N -0.715 115.180 115.700 0.325 0.000 2.565 115 S HA 0.734 5.205 4.470 0.001 0.000 0.269 115 S C -1.404 173.340 174.600 0.240 0.000 1.153 115 S CA -0.757 57.575 58.200 0.219 0.000 0.835 115 S CB 1.759 65.016 63.200 0.095 0.000 1.122 115 S HN 0.205 nan 8.310 nan 0.000 0.462 116 Y N -1.430 118.895 120.300 0.041 0.000 2.638 116 Y HA 0.866 5.416 4.550 0.001 0.000 0.335 116 Y C -0.690 175.216 175.900 0.010 0.000 1.155 116 Y CA -0.874 57.245 58.100 0.031 0.000 1.046 116 Y CB 1.179 39.637 38.460 -0.003 0.000 1.303 116 Y HN 0.898 nan 8.280 nan 0.000 0.460 117 S N 0.876 116.700 115.700 0.205 0.000 2.513 117 S HA 0.746 5.216 4.470 0.001 0.000 0.299 117 S C -1.228 173.482 174.600 0.184 0.000 1.087 117 S CA -0.213 58.058 58.200 0.120 0.000 1.012 117 S CB 1.734 64.973 63.200 0.066 0.000 1.044 117 S HN 1.034 nan 8.310 nan 0.000 0.485 118 T N 3.361 118.003 114.554 0.147 0.000 2.900 118 T HA 0.729 5.079 4.350 0.001 0.000 0.295 118 T C -1.126 173.605 174.700 0.050 0.000 1.044 118 T CA -0.558 61.605 62.100 0.106 0.000 0.995 118 T CB 1.304 70.254 68.868 0.138 0.000 1.072 118 T HN 0.771 nan 8.240 nan 0.000 0.473 119 M N 3.532 123.142 119.600 0.018 0.000 2.470 119 M HA 0.829 5.310 4.480 0.001 0.000 0.285 119 M C -1.976 174.304 176.300 -0.033 0.000 1.213 119 M CA -0.497 54.802 55.300 -0.003 0.000 0.901 119 M CB 1.903 34.502 32.600 -0.002 0.000 1.718 119 M HN 0.658 nan 8.290 nan 0.000 0.469 120 A N 3.354 126.146 122.820 -0.046 0.000 2.318 120 A HA 0.801 5.122 4.320 0.001 0.000 0.317 120 A C -1.487 176.065 177.584 -0.052 0.000 1.159 120 A CA -0.685 51.308 52.037 -0.074 0.000 0.799 120 A CB 1.181 20.105 19.000 -0.127 0.000 1.194 120 A HN 0.744 nan 8.150 nan 0.000 0.479 121 V N 3.219 123.099 119.914 -0.056 0.000 2.398 121 V HA 0.453 4.574 4.120 0.001 0.000 0.286 121 V C -0.357 175.675 176.094 -0.103 0.000 1.026 121 V CA -0.384 61.878 62.300 -0.062 0.000 0.868 121 V CB 1.398 33.190 31.823 -0.051 0.000 0.982 121 V HN 0.631 nan 8.190 nan 0.000 0.443 122 V N 4.499 124.334 119.914 -0.132 0.000 2.444 122 V HA 0.684 4.805 4.120 0.001 0.000 0.294 122 V C 0.158 176.131 176.094 -0.201 0.000 1.022 122 V CA -0.371 61.770 62.300 -0.264 0.000 0.850 122 V CB 1.985 33.658 31.823 -0.250 0.000 0.992 122 V HN 1.012 nan 8.190 nan 0.000 0.426 123 T N 1.310 115.729 114.554 -0.224 0.000 2.907 123 T HA 0.569 4.919 4.350 0.001 0.000 0.292 123 T C -0.563 174.057 174.700 -0.134 0.000 1.043 123 T CA -0.722 61.296 62.100 -0.136 0.000 1.003 123 T CB 2.113 70.926 68.868 -0.091 0.000 1.084 123 T HN 0.607 nan 8.240 nan 0.000 0.483 124 N N 0.000 118.651 118.700 -0.082 0.000 1.763 124 N HA 0.000 4.740 4.740 0.001 0.000 0.220 124 N CA 0.000 53.015 53.050 -0.058 0.000 0.885 124 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667