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 3d2t_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT 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 0.000 175.026 174.990 0.059 0.000 1.270 10 C CA 0.000 59.045 59.018 0.045 0.000 1.963 10 C CB 0.000 27.776 27.740 0.060 0.000 2.134 11 P HA 0.174 nan 4.420 nan 0.000 0.235 11 P C -0.100 177.251 177.300 0.086 0.000 1.177 11 P CA 0.412 63.602 63.100 0.149 0.000 0.785 11 P CB 0.428 32.313 31.700 0.308 0.000 0.885 12 L N 0.125 121.281 121.223 -0.112 0.000 2.491 12 L HA 0.511 4.851 4.340 0.000 0.000 0.267 12 L C -1.183 175.622 176.870 -0.109 0.000 0.971 12 L CA -0.690 54.045 54.840 -0.174 0.000 0.857 12 L CB 1.560 43.282 42.059 -0.563 0.000 1.226 12 L HN -0.253 nan 8.230 nan 0.000 0.408 13 M N 4.532 124.092 119.600 -0.067 0.000 2.530 13 M HA 0.728 5.209 4.480 0.000 0.000 0.307 13 M C -1.191 175.025 176.300 -0.140 0.000 1.161 13 M CA -0.852 54.370 55.300 -0.130 0.000 0.903 13 M CB 2.556 35.094 32.600 -0.103 0.000 1.711 13 M HN 0.230 nan 8.290 nan 0.000 0.451 14 V N 1.732 121.526 119.914 -0.201 0.000 2.540 14 V HA 0.572 4.692 4.120 0.000 0.000 0.302 14 V C -0.745 175.236 176.094 -0.189 0.000 1.035 14 V CA -0.787 61.415 62.300 -0.163 0.000 0.873 14 V CB 2.047 33.785 31.823 -0.142 0.000 0.992 14 V HN 0.750 nan 8.190 nan 0.000 0.428 15 K N 3.157 123.472 120.400 -0.141 0.000 2.397 15 K HA 0.816 5.136 4.320 0.000 0.000 0.253 15 K C -1.839 174.691 176.600 -0.116 0.000 0.932 15 K CA -0.481 55.730 56.287 -0.127 0.000 0.795 15 K CB 2.177 34.623 32.500 -0.090 0.000 1.159 15 K HN 0.499 nan 8.250 nan 0.000 0.424 16 V N 5.415 125.249 119.914 -0.133 0.000 2.577 16 V HA 0.481 4.601 4.120 0.000 0.000 0.303 16 V C -0.830 175.175 176.094 -0.148 0.000 1.042 16 V CA -0.924 61.280 62.300 -0.159 0.000 0.872 16 V CB 1.436 33.114 31.823 -0.242 0.000 0.998 16 V HN 0.661 nan 8.190 nan 0.000 0.423 17 L N 3.126 124.285 121.223 -0.106 0.000 2.333 17 L HA 0.673 5.013 4.340 0.000 0.000 0.269 17 L C -0.349 176.496 176.870 -0.043 0.000 1.010 17 L CA -0.372 54.429 54.840 -0.064 0.000 0.818 17 L CB 1.856 43.908 42.059 -0.012 0.000 1.306 17 L HN 0.568 nan 8.230 nan 0.000 0.430 18 D N 0.830 121.236 120.400 0.011 0.000 2.392 18 D HA 0.397 5.037 4.640 0.000 0.000 0.228 18 D C 0.338 176.753 176.300 0.192 0.000 1.074 18 D CA -0.315 53.757 54.000 0.121 0.000 0.838 18 D CB 2.179 43.067 40.800 0.147 0.000 1.067 18 D HN 0.606 nan 8.370 nan 0.000 0.511 19 A N 3.326 126.301 122.820 0.259 0.000 2.167 19 A HA 0.028 4.348 4.320 0.000 0.000 0.214 19 A C 1.891 179.595 177.584 0.200 0.000 1.151 19 A CA 0.446 52.603 52.037 0.200 0.000 0.735 19 A CB 0.160 19.270 19.000 0.183 0.000 0.802 19 A HN 0.482 nan 8.150 nan 0.000 0.467 20 V N -0.290 119.797 119.914 0.289 0.000 2.446 20 V HA -0.083 4.037 4.120 0.000 0.000 0.244 20 V C 2.335 178.537 176.094 0.180 0.000 1.039 20 V CA 1.619 64.057 62.300 0.229 0.000 1.045 20 V CB -0.515 31.490 31.823 0.304 0.000 0.681 20 V HN 0.523 nan 8.190 nan 0.000 0.459 21 R N 0.023 120.643 120.500 0.199 0.000 2.308 21 R HA 0.276 4.616 4.340 0.000 0.000 0.202 21 R C 1.356 177.717 176.300 0.102 0.000 0.898 21 R CA 0.654 56.836 56.100 0.137 0.000 1.046 21 R CB 0.338 30.723 30.300 0.142 0.000 1.026 21 R HN 0.505 nan 8.270 nan 0.000 0.512 22 G N 2.515 111.377 108.800 0.104 0.000 2.333 22 G HA2 -0.278 3.682 3.960 0.000 0.000 0.296 22 G HA3 -0.278 3.682 3.960 0.000 0.000 0.296 22 G C -0.154 174.782 174.900 0.060 0.000 1.059 22 G CA 0.626 45.770 45.100 0.074 0.000 1.050 22 G HN 0.457 nan 8.290 nan 0.000 0.508 23 S N -1.171 114.568 115.700 0.064 0.000 2.607 23 S HA 0.886 5.356 4.470 0.000 0.000 0.273 23 S C -2.884 171.733 174.600 0.029 0.000 1.148 23 S CA -1.204 57.024 58.200 0.047 0.000 0.833 23 S CB 3.221 66.456 63.200 0.058 0.000 1.130 23 S HN 0.255 nan 8.310 nan 0.000 0.470 24 P HA 0.306 nan 4.420 nan 0.000 0.269 24 P C -0.788 176.491 177.300 -0.036 0.000 1.215 24 P CA -0.094 62.992 63.100 -0.023 0.000 0.780 24 P CB 0.223 31.910 31.700 -0.020 0.000 0.898 25 A N 4.010 126.749 122.820 -0.134 0.000 2.316 25 A HA 0.441 4.761 4.320 0.000 0.000 0.311 25 A C 0.343 177.818 177.584 -0.183 0.000 1.339 25 A CA -0.631 51.241 52.037 -0.276 0.000 0.960 25 A CB -0.778 17.795 19.000 -0.710 0.000 1.152 25 A HN 0.438 nan 8.150 nan 0.000 0.547 26 I N 2.083 122.655 120.570 0.003 0.000 2.440 26 I HA 0.187 4.357 4.170 0.000 0.000 0.294 26 I C 0.778 176.919 176.117 0.038 0.000 0.995 26 I CA -0.493 60.813 61.300 0.010 0.000 1.306 26 I CB 0.831 38.851 38.000 0.033 0.000 1.407 26 I HN 0.774 nan 8.210 nan 0.000 0.501 27 N N 2.557 121.254 118.700 -0.006 0.000 2.747 27 N HA -0.143 4.597 4.740 0.000 0.000 0.249 27 N C -0.710 174.804 175.510 0.006 0.000 1.107 27 N CA 0.247 53.298 53.050 0.002 0.000 0.707 27 N CB -0.477 38.022 38.487 0.021 0.000 1.054 27 N HN 0.273 nan 8.380 nan 0.000 0.555 28 V N 1.076 120.956 119.914 -0.057 0.000 2.488 28 V HA 0.422 4.542 4.120 0.000 0.000 0.277 28 V C 1.091 177.141 176.094 -0.073 0.000 1.046 28 V CA -0.312 61.933 62.300 -0.091 0.000 0.986 28 V CB 1.342 33.012 31.823 -0.254 0.000 0.989 28 V HN 0.339 nan 8.190 nan 0.000 0.475 29 A N 5.623 128.428 122.820 -0.025 0.000 2.440 29 A HA 0.597 4.917 4.320 0.000 0.000 0.251 29 A C -0.346 177.231 177.584 -0.012 0.000 1.089 29 A CA -0.172 51.855 52.037 -0.015 0.000 0.779 29 A CB 0.366 19.412 19.000 0.075 0.000 1.022 29 A HN 0.726 nan 8.150 nan 0.000 0.492 30 V N 4.685 124.542 119.914 -0.096 0.000 2.577 30 V HA 0.355 4.475 4.120 0.000 0.000 0.303 30 V C -0.562 175.401 176.094 -0.219 0.000 1.042 30 V CA -0.569 61.679 62.300 -0.087 0.000 0.872 30 V CB 1.564 33.316 31.823 -0.119 0.000 0.998 30 V HN 0.958 nan 8.190 nan 0.000 0.423 31 H N 3.011 121.991 119.070 -0.150 0.000 2.489 31 H HA 0.639 5.195 4.556 0.000 0.000 0.343 31 H C -1.066 174.035 175.328 -0.378 0.000 1.086 31 H CA -0.510 55.361 56.048 -0.295 0.000 1.198 31 H CB 2.554 32.153 29.762 -0.271 0.000 1.490 31 H HN 0.416 nan 8.280 nan 0.000 0.504 32 V N 4.804 124.493 119.914 -0.375 0.000 2.513 32 V HA 0.366 4.486 4.120 0.000 0.000 0.299 32 V C -0.510 175.358 176.094 -0.377 0.000 1.035 32 V CA -0.619 61.568 62.300 -0.189 0.000 0.889 32 V CB 1.125 33.005 31.823 0.094 0.000 0.988 32 V HN 0.496 nan 8.190 nan 0.000 0.440 33 F N 2.466 122.498 119.950 0.136 0.000 2.593 33 F HA 0.751 5.278 4.527 0.000 0.000 0.320 33 F C 0.099 176.001 175.800 0.171 0.000 1.060 33 F CA -0.856 57.254 58.000 0.184 0.000 0.940 33 F CB 2.022 41.080 39.000 0.096 0.000 1.268 33 F HN 0.322 nan 8.300 nan 0.000 0.475 34 R N 1.731 122.449 120.500 0.364 0.000 2.561 34 R HA 0.352 4.692 4.340 0.000 0.000 0.297 34 R C -1.090 175.219 176.300 0.015 0.000 0.969 34 R CA -0.856 55.188 56.100 -0.094 0.000 0.879 34 R CB 1.635 31.692 30.300 -0.406 0.000 1.178 34 R HN 0.707 nan 8.270 nan 0.000 0.445 35 K N 2.815 123.065 120.400 -0.251 0.000 2.383 35 K HA 0.204 4.524 4.320 0.000 0.000 0.286 35 K C -0.488 175.904 176.600 -0.346 0.000 1.051 35 K CA 0.035 55.974 56.287 -0.581 0.000 0.974 35 K CB 0.949 32.930 32.500 -0.864 0.000 0.968 35 K HN 0.662 nan 8.250 nan 0.000 0.475 36 A N 3.294 125.952 122.820 -0.271 0.000 2.246 36 A HA 0.451 4.771 4.320 0.000 0.000 0.291 36 A C 1.186 178.667 177.584 -0.173 0.000 1.103 36 A CA 0.332 52.271 52.037 -0.164 0.000 0.844 36 A CB 0.593 19.536 19.000 -0.094 0.000 1.136 36 A HN 0.902 nan 8.150 nan 0.000 0.500 37 A N 0.217 122.967 122.820 -0.116 0.000 1.927 37 A HA -0.202 4.118 4.320 0.000 0.000 0.220 37 A C 1.286 178.805 177.584 -0.109 0.000 1.185 37 A CA 2.364 54.340 52.037 -0.101 0.000 0.639 37 A CB -0.791 18.169 19.000 -0.067 0.000 0.820 37 A HN 0.909 nan 8.150 nan 0.000 0.451 38 D N -2.524 117.813 120.400 -0.106 0.000 2.336 38 D HA 0.188 4.828 4.640 0.000 0.000 0.228 38 D C 0.106 176.324 176.300 -0.135 0.000 1.120 38 D CA 0.568 54.509 54.000 -0.099 0.000 0.839 38 D CB -0.304 40.453 40.800 -0.072 0.000 0.932 38 D HN 0.395 nan 8.370 nan 0.000 0.509 39 D N -1.176 119.106 120.400 -0.196 0.000 3.070 39 D HA -0.161 4.480 4.640 0.000 0.000 0.210 39 D C -0.494 175.591 176.300 -0.358 0.000 1.103 39 D CA 1.522 55.356 54.000 -0.278 0.000 0.980 39 D CB -1.339 39.339 40.800 -0.204 0.000 1.100 39 D HN 0.534 nan 8.370 nan 0.000 0.423 40 T N -3.272 111.106 114.554 -0.293 0.000 2.943 40 T HA 0.573 4.923 4.350 0.000 0.000 0.284 40 T C 0.018 174.538 174.700 -0.299 0.000 1.015 40 T CA -0.700 61.246 62.100 -0.256 0.000 1.042 40 T CB 0.974 69.784 68.868 -0.097 0.000 1.055 40 T HN 0.218 nan 8.240 nan 0.000 0.500 41 W N 1.664 122.916 121.300 -0.081 0.000 2.342 41 W HA 0.367 5.028 4.660 0.001 0.000 0.310 41 W C 0.538 177.086 176.519 0.050 0.000 1.128 41 W CA -0.727 56.576 57.345 -0.069 0.000 1.322 41 W CB 0.629 29.941 29.460 -0.247 0.000 1.251 41 W HN 0.535 nan 8.180 nan 0.000 0.439 42 E N 4.646 125.054 120.200 0.347 0.000 2.249 42 E HA 0.194 4.545 4.350 0.000 0.000 0.280 42 E C -2.161 174.729 176.600 0.484 0.000 1.016 42 E CA -1.977 54.618 56.400 0.324 0.000 0.830 42 E CB 1.004 30.819 29.700 0.190 0.000 1.081 42 E HN -0.028 nan 8.360 nan 0.000 0.395 43 P HA -0.074 nan 4.420 nan 0.000 0.260 43 P C -0.319 177.088 177.300 0.179 0.000 1.185 43 P CA 0.503 63.742 63.100 0.231 0.000 0.763 43 P CB 0.051 31.848 31.700 0.161 0.000 0.776 44 F N 4.089 124.011 119.950 -0.046 0.000 2.419 44 F HA 0.524 5.051 4.527 0.000 0.000 0.283 44 F C 0.391 176.166 175.800 -0.042 0.000 1.044 44 F CA 0.752 58.763 58.000 0.018 0.000 1.376 44 F CB 0.378 39.457 39.000 0.131 0.000 1.131 44 F HN 0.383 nan 8.300 nan 0.000 0.585 45 A N -0.473 122.273 122.820 -0.124 0.000 2.583 45 A HA 0.609 4.930 4.320 0.000 0.000 0.292 45 A C -1.102 176.346 177.584 -0.228 0.000 1.045 45 A CA 0.005 51.907 52.037 -0.224 0.000 0.672 45 A CB 0.450 19.306 19.000 -0.241 0.000 1.283 45 A HN 0.556 nan 8.150 nan 0.000 0.419 46 S N -0.588 114.959 115.700 -0.255 0.000 2.615 46 S HA 0.991 5.461 4.470 0.000 0.000 0.269 46 S C -0.163 174.274 174.600 -0.272 0.000 1.161 46 S CA 0.121 58.110 58.200 -0.353 0.000 0.817 46 S CB 1.183 64.042 63.200 -0.569 0.000 1.131 46 S HN 2.750 nan 8.310 nan 0.000 0.467 47 G N 0.240 108.869 108.800 -0.284 0.000 2.341 47 G HA2 0.591 4.551 3.960 0.000 0.000 0.299 47 G HA3 0.591 4.551 3.960 0.000 0.000 0.299 47 G C -2.282 172.517 174.900 -0.168 0.000 1.274 47 G CA -0.526 44.459 45.100 -0.191 0.000 0.853 47 G HN 1.085 nan 8.290 nan 0.000 0.493 48 K N -0.934 119.395 120.400 -0.118 0.000 2.508 48 K HA 0.698 5.018 4.320 0.000 0.000 0.260 48 K C -0.179 176.368 176.600 -0.088 0.000 0.949 48 K CA -0.504 55.724 56.287 -0.098 0.000 0.834 48 K CB 1.848 34.306 32.500 -0.070 0.000 1.365 48 K HN 0.902 nan 8.250 nan 0.000 0.437 49 T N -0.489 114.008 114.554 -0.096 0.000 2.926 49 T HA 0.111 4.461 4.350 0.000 0.000 0.307 49 T C 0.748 175.412 174.700 -0.060 0.000 1.059 49 T CA -0.293 61.748 62.100 -0.098 0.000 1.122 49 T CB 0.691 69.482 68.868 -0.128 0.000 0.972 49 T HN 0.710 nan 8.240 nan 0.000 0.545 50 S N 1.381 117.054 115.700 -0.044 0.000 2.632 50 S HA 0.269 4.739 4.470 0.000 0.000 0.267 50 S C 1.107 175.698 174.600 -0.013 0.000 1.193 50 S CA -0.594 57.597 58.200 -0.016 0.000 1.003 50 S CB 0.328 63.535 63.200 0.013 0.000 1.073 50 S HN 0.751 nan 8.310 nan 0.000 0.553 51 E N 0.568 120.767 120.200 -0.002 0.000 2.265 51 E HA -0.072 4.279 4.350 0.000 0.000 0.196 51 E C 1.874 178.475 176.600 0.001 0.000 0.996 51 E CA 1.378 57.779 56.400 0.002 0.000 0.832 51 E CB -0.261 29.442 29.700 0.005 0.000 0.756 51 E HN 0.714 nan 8.360 nan 0.000 0.491 52 S N -1.817 113.885 115.700 0.003 0.000 2.605 52 S HA 0.233 4.703 4.470 0.000 0.000 0.217 52 S C 1.525 176.115 174.600 -0.016 0.000 0.958 52 S CA 0.262 58.465 58.200 0.004 0.000 0.919 52 S CB 0.395 63.609 63.200 0.024 0.000 0.780 52 S HN 0.306 nan 8.310 nan 0.000 0.507 53 G N 0.566 109.344 108.800 -0.038 0.000 2.148 53 G HA2 -0.241 3.719 3.960 0.000 0.000 0.254 53 G HA3 -0.241 3.719 3.960 0.000 0.000 0.254 53 G C -0.295 174.543 174.900 -0.103 0.000 0.981 53 G CA 0.272 45.324 45.100 -0.079 0.000 0.670 53 G HN 0.625 nan 8.290 nan 0.000 0.528 54 E N -0.888 119.258 120.200 -0.090 0.000 2.202 54 E HA 0.693 5.043 4.350 0.000 0.000 0.272 54 E C -0.779 175.683 176.600 -0.229 0.000 0.951 54 E CA -1.031 55.260 56.400 -0.182 0.000 0.813 54 E CB 2.177 31.804 29.700 -0.121 0.000 1.151 54 E HN 0.194 nan 8.360 nan 0.000 0.398 55 L N 2.820 123.820 121.223 -0.372 0.000 2.372 55 L HA 0.397 4.737 4.340 0.000 0.000 0.274 55 L C -1.567 175.054 176.870 -0.414 0.000 0.988 55 L CA -0.191 54.478 54.840 -0.286 0.000 0.833 55 L CB 0.819 42.762 42.059 -0.193 0.000 1.236 55 L HN 0.590 nan 8.230 nan 0.000 0.410 56 H N 2.484 121.515 119.070 -0.066 0.000 2.812 56 H HA 0.756 5.312 4.556 0.000 0.000 0.355 56 H C 0.744 176.030 175.328 -0.071 0.000 1.207 56 H CA -0.289 55.722 56.048 -0.062 0.000 1.217 56 H CB 1.774 31.506 29.762 -0.049 0.000 1.874 56 H HN 0.743 nan 8.280 nan 0.000 0.581 57 G N 0.103 108.949 108.800 0.076 0.000 2.160 57 G HA2 -0.281 3.679 3.960 0.000 0.000 0.251 57 G HA3 -0.281 3.679 3.960 0.000 0.000 0.251 57 G C 0.773 175.642 174.900 -0.052 0.000 1.008 57 G CA 0.618 45.720 45.100 0.003 0.000 0.724 57 G HN 0.490 nan 8.290 nan 0.000 0.514 58 L N -1.090 120.087 121.223 -0.076 0.000 2.093 58 L HA 0.207 4.548 4.340 0.000 0.000 0.208 58 L C 1.682 178.459 176.870 -0.154 0.000 1.085 58 L CA 1.960 56.729 54.840 -0.119 0.000 0.755 58 L CB 0.017 42.006 42.059 -0.115 0.000 0.904 58 L HN 0.471 nan 8.230 nan 0.000 0.435 59 T N -2.185 112.295 114.554 -0.124 0.000 2.762 59 T HA 0.395 4.745 4.350 0.000 0.000 0.301 59 T C -0.859 173.824 174.700 -0.028 0.000 1.299 59 T CA -0.349 61.686 62.100 -0.108 0.000 1.005 59 T CB 1.646 70.494 68.868 -0.034 0.000 1.377 59 T HN 0.145 nan 8.240 nan 0.000 0.504 60 T N 0.035 114.610 114.554 0.036 0.000 2.950 60 T HA 0.506 4.856 4.350 0.000 0.000 0.288 60 T C 1.157 175.956 174.700 0.165 0.000 1.035 60 T CA -0.375 61.769 62.100 0.073 0.000 1.028 60 T CB 1.533 70.432 68.868 0.052 0.000 1.109 60 T HN 0.665 nan 8.240 nan 0.000 0.514 61 E N 1.017 121.308 120.200 0.153 0.000 2.114 61 E HA -0.248 4.102 4.350 0.000 0.000 0.199 61 E C 1.615 178.327 176.600 0.185 0.000 1.008 61 E CA 1.779 58.292 56.400 0.188 0.000 0.810 61 E CB -0.657 29.117 29.700 0.123 0.000 0.739 61 E HN 0.857 nan 8.360 nan 0.000 0.456 62 E N 0.031 120.314 120.200 0.139 0.000 2.072 62 E HA -0.126 4.224 4.350 0.000 0.000 0.191 62 E C 1.934 178.630 176.600 0.161 0.000 0.985 62 E CA 1.021 57.493 56.400 0.120 0.000 0.801 62 E CB 0.064 29.814 29.700 0.083 0.000 0.750 62 E HN 0.293 nan 8.360 nan 0.000 0.452 63 E N -0.172 120.148 120.200 0.200 0.000 2.230 63 E HA -0.065 4.285 4.350 0.000 0.000 0.192 63 E C 0.391 177.281 176.600 0.483 0.000 0.987 63 E CA 0.192 56.750 56.400 0.263 0.000 0.841 63 E CB 0.049 29.847 29.700 0.165 0.000 0.783 63 E HN 0.210 nan 8.360 nan 0.000 0.481 64 F N 3.119 123.234 119.950 0.275 0.000 2.626 64 F HA 0.071 4.598 4.527 0.000 0.000 0.353 64 F C 0.545 176.440 175.800 0.159 0.000 1.230 64 F CA -0.957 57.194 58.000 0.252 0.000 1.298 64 F CB 0.068 39.158 39.000 0.151 0.000 1.670 64 F HN -0.292 nan 8.300 nan 0.000 0.633 65 V N 0.440 120.454 119.914 0.166 0.000 3.441 65 V HA 0.275 4.395 4.120 0.000 0.000 0.300 65 V C 0.607 176.664 176.094 -0.062 0.000 1.062 65 V CA -0.986 61.336 62.300 0.036 0.000 1.064 65 V CB 0.874 32.752 31.823 0.091 0.000 1.197 65 V HN 0.423 nan 8.190 nan 0.000 0.451 66 E N 0.614 120.781 120.200 -0.055 0.000 2.442 66 E HA 0.438 4.789 4.350 0.000 0.000 0.262 66 E C 0.083 176.660 176.600 -0.038 0.000 1.004 66 E CA 1.300 57.667 56.400 -0.055 0.000 0.928 66 E CB 0.584 30.261 29.700 -0.039 0.000 0.937 66 E HN 1.291 nan 8.360 nan 0.000 0.446 67 G N 2.674 111.447 108.800 -0.044 0.000 2.315 67 G HA2 0.224 4.184 3.960 0.000 0.000 0.294 67 G HA3 0.224 4.184 3.960 0.000 0.000 0.294 67 G C -1.238 173.529 174.900 -0.222 0.000 1.300 67 G CA -0.769 44.211 45.100 -0.200 0.000 0.843 67 G HN 0.463 nan 8.290 nan 0.000 0.527 68 I N 0.763 121.126 120.570 -0.344 0.000 2.339 68 I HA 0.453 4.624 4.170 0.000 0.000 0.290 68 I C -0.956 174.970 176.117 -0.318 0.000 0.994 68 I CA -0.633 60.532 61.300 -0.225 0.000 1.191 68 I CB 1.331 39.262 38.000 -0.116 0.000 1.343 68 I HN 0.374 nan 8.210 nan 0.000 0.458 69 Y N 4.989 125.087 120.300 -0.337 0.000 2.429 69 Y HA 0.443 4.994 4.550 0.001 0.000 0.342 69 Y C 0.046 175.784 175.900 -0.269 0.000 1.004 69 Y CA -0.807 57.086 58.100 -0.345 0.000 1.075 69 Y CB 1.830 39.846 38.460 -0.741 0.000 1.214 69 Y HN 0.389 nan 8.280 nan 0.000 0.455 70 K N 2.483 122.840 120.400 -0.073 0.000 2.358 70 K HA 0.658 4.979 4.320 0.000 0.000 0.260 70 K C -1.917 174.704 176.600 0.035 0.000 0.956 70 K CA -0.552 55.606 56.287 -0.214 0.000 0.834 70 K CB 1.095 33.068 32.500 -0.878 0.000 1.102 70 K HN 0.541 nan 8.250 nan 0.000 0.431 71 V N 4.484 124.458 119.914 0.099 0.000 2.347 71 V HA 0.223 4.344 4.120 0.000 0.000 0.280 71 V C -0.279 175.828 176.094 0.021 0.000 1.021 71 V CA -0.637 61.717 62.300 0.091 0.000 0.847 71 V CB 1.134 33.038 31.823 0.136 0.000 0.990 71 V HN 0.808 nan 8.190 nan 0.000 0.444 72 E N 5.624 125.832 120.200 0.013 0.000 2.133 72 E HA 0.514 4.865 4.350 0.000 0.000 0.274 72 E C -1.196 175.379 176.600 -0.042 0.000 0.930 72 E CA -0.619 55.741 56.400 -0.068 0.000 0.770 72 E CB 1.281 30.924 29.700 -0.097 0.000 1.104 72 E HN 0.653 nan 8.360 nan 0.000 0.403 73 I N 4.098 124.623 120.570 -0.074 0.000 2.330 73 I HA 0.145 4.315 4.170 0.000 0.000 0.289 73 I C -0.450 175.649 176.117 -0.030 0.000 1.001 73 I CA -0.786 60.470 61.300 -0.074 0.000 1.193 73 I CB 1.360 39.274 38.000 -0.143 0.000 1.345 73 I HN 0.401 nan 8.210 nan 0.000 0.461 74 D N 5.389 125.794 120.400 0.009 0.000 2.608 74 D HA 0.020 4.660 4.640 0.000 0.000 0.224 74 D C 1.646 177.974 176.300 0.048 0.000 1.123 74 D CA 0.095 54.132 54.000 0.061 0.000 1.030 74 D CB 0.605 41.456 40.800 0.084 0.000 1.093 74 D HN 0.633 nan 8.370 nan 0.000 0.497 75 T N -1.599 112.983 114.554 0.048 0.000 2.821 75 T HA -0.190 4.161 4.350 0.000 0.000 0.267 75 T C 1.767 176.596 174.700 0.215 0.000 1.046 75 T CA 0.683 62.822 62.100 0.064 0.000 1.139 75 T CB 0.206 69.142 68.868 0.113 0.000 0.871 75 T HN 0.197 nan 8.240 nan 0.000 0.454 76 K N 1.079 121.609 120.400 0.216 0.000 2.032 76 K HA -0.099 4.221 4.320 0.000 0.000 0.209 76 K C 2.574 179.285 176.600 0.186 0.000 1.048 76 K CA 1.619 58.041 56.287 0.226 0.000 0.927 76 K CB -0.359 32.215 32.500 0.123 0.000 0.712 76 K HN 0.361 nan 8.250 nan 0.000 0.441 77 S N 0.013 115.791 115.700 0.129 0.000 2.382 77 S HA -0.174 4.296 4.470 0.000 0.000 0.228 77 S C 1.579 176.229 174.600 0.084 0.000 1.027 77 S CA 1.242 59.498 58.200 0.094 0.000 0.991 77 S CB -0.480 62.766 63.200 0.077 0.000 0.823 77 S HN 0.428 nan 8.310 nan 0.000 0.469 78 Y N 0.837 121.095 120.300 -0.070 0.000 2.097 78 Y HA -0.200 4.350 4.550 0.000 0.000 0.282 78 Y C 1.869 177.675 175.900 -0.157 0.000 1.152 78 Y CA 1.378 59.361 58.100 -0.194 0.000 1.136 78 Y CB -0.546 37.675 38.460 -0.399 0.000 0.975 78 Y HN 0.282 nan 8.280 nan 0.000 0.498 79 W N 0.573 121.894 121.300 0.034 0.000 2.436 79 W HA -0.070 4.590 4.660 0.000 0.000 0.284 79 W C 2.420 178.898 176.519 -0.068 0.000 1.225 79 W CA 0.945 58.262 57.345 -0.047 0.000 1.271 79 W CB -0.102 29.414 29.460 0.094 0.000 1.114 79 W HN -0.102 nan 8.180 nan 0.000 0.559 80 K N 0.174 120.687 120.400 0.187 0.000 2.097 80 K HA -0.119 4.201 4.320 0.000 0.000 0.206 80 K C 2.209 178.830 176.600 0.035 0.000 1.049 80 K CA 1.348 57.697 56.287 0.103 0.000 0.933 80 K CB -0.443 32.108 32.500 0.084 0.000 0.717 80 K HN 0.084 nan 8.250 nan 0.000 0.442 81 A N 0.836 123.643 122.820 -0.023 0.000 2.070 81 A HA -0.081 4.240 4.320 0.000 0.000 0.220 81 A C 1.775 179.312 177.584 -0.079 0.000 1.159 81 A CA 1.118 53.119 52.037 -0.060 0.000 0.656 81 A CB -0.341 18.603 19.000 -0.094 0.000 0.800 81 A HN 0.188 nan 8.150 nan 0.000 0.453 82 L N -1.502 119.664 121.223 -0.095 0.000 2.592 82 L HA 0.250 4.590 4.340 0.000 0.000 0.227 82 L C 1.538 178.430 176.870 0.036 0.000 1.127 82 L CA 0.489 55.300 54.840 -0.049 0.000 0.884 82 L CB -0.007 42.008 42.059 -0.074 0.000 1.065 82 L HN 0.533 nan 8.230 nan 0.000 0.457 83 G N 0.928 109.756 108.800 0.047 0.000 2.141 83 G HA2 -0.261 3.699 3.960 0.000 0.000 0.242 83 G HA3 -0.261 3.699 3.960 0.000 0.000 0.242 83 G C 0.054 174.997 174.900 0.072 0.000 0.982 83 G CA -0.235 44.896 45.100 0.052 0.000 0.662 83 G HN 0.275 nan 8.290 nan 0.000 0.527 84 I N 1.395 122.035 120.570 0.117 0.000 2.404 84 I HA 0.406 4.576 4.170 0.000 0.000 0.293 84 I C 0.189 176.374 176.117 0.113 0.000 0.992 84 I CA -0.679 60.684 61.300 0.106 0.000 1.149 84 I CB 2.027 40.094 38.000 0.111 0.000 1.315 84 I HN 0.025 nan 8.210 nan 0.000 0.446 85 S N 7.920 123.666 115.700 0.076 0.000 2.473 85 S HA 0.331 4.801 4.470 0.000 0.000 0.312 85 S C -2.065 172.562 174.600 0.044 0.000 1.087 85 S CA -1.009 57.234 58.200 0.071 0.000 1.077 85 S CB 0.134 63.374 63.200 0.068 0.000 1.065 85 S HN 0.437 nan 8.310 nan 0.000 0.510 86 P HA 0.339 nan 4.420 nan 0.000 0.281 86 P C 0.551 177.670 177.300 -0.302 0.000 1.281 86 P CA -0.762 62.241 63.100 -0.162 0.000 0.811 86 P CB 0.740 32.419 31.700 -0.035 0.000 1.154 87 F N -0.136 119.344 119.950 -0.783 0.000 2.179 87 F HA 0.020 4.547 4.527 0.001 0.000 0.292 87 F C 1.365 176.857 175.800 -0.513 0.000 1.089 87 F CA 0.996 58.471 58.000 -0.877 0.000 1.295 87 F CB -0.391 37.840 39.000 -1.281 0.000 1.041 87 F HN 0.198 nan 8.300 nan 0.000 0.487 88 H N 1.129 120.134 119.070 -0.109 0.000 2.562 88 H HA 0.102 4.658 4.556 0.000 0.000 0.352 88 H C 1.068 176.312 175.328 -0.140 0.000 1.125 88 H CA -0.189 55.796 56.048 -0.106 0.000 1.379 88 H CB 1.053 30.921 29.762 0.176 0.000 1.464 88 H HN 0.210 nan 8.280 nan 0.000 0.563 89 E N 1.479 121.588 120.200 -0.151 0.000 2.107 89 E HA -0.068 4.282 4.350 0.000 0.000 0.191 89 E C 0.674 177.233 176.600 -0.068 0.000 0.982 89 E CA 1.224 57.512 56.400 -0.187 0.000 0.809 89 E CB 0.260 29.737 29.700 -0.372 0.000 0.756 89 E HN 0.757 nan 8.360 nan 0.000 0.459 90 H N -3.447 115.653 119.070 0.050 0.000 2.917 90 H HA 0.634 5.191 4.556 0.000 0.000 0.299 90 H C -1.406 173.848 175.328 -0.123 0.000 1.418 90 H CA -0.878 55.157 56.048 -0.023 0.000 1.138 90 H CB 0.954 30.695 29.762 -0.035 0.000 1.830 90 H HN -0.051 nan 8.280 nan 0.000 0.514 91 A N 1.344 124.107 122.820 -0.096 0.000 2.271 91 A HA 0.433 4.753 4.320 0.000 0.000 0.317 91 A C -0.483 177.040 177.584 -0.101 0.000 1.245 91 A CA -0.612 51.155 52.037 -0.450 0.000 0.857 91 A CB 0.646 19.018 19.000 -1.047 0.000 1.175 91 A HN 0.618 nan 8.150 nan 0.000 0.512 92 E N 1.123 121.356 120.200 0.056 0.000 2.179 92 E HA 0.532 4.883 4.350 0.000 0.000 0.275 92 E C -1.199 175.448 176.600 0.078 0.000 0.945 92 E CA -0.567 55.857 56.400 0.040 0.000 0.792 92 E CB 2.257 31.987 29.700 0.050 0.000 1.125 92 E HN 0.373 nan 8.360 nan 0.000 0.397 93 V N 3.860 123.820 119.914 0.076 0.000 2.407 93 V HA 0.324 4.445 4.120 0.000 0.000 0.291 93 V C -0.667 175.570 176.094 0.238 0.000 1.018 93 V CA -0.769 61.619 62.300 0.147 0.000 0.842 93 V CB 1.629 33.521 31.823 0.115 0.000 0.996 93 V HN 0.399 nan 8.190 nan 0.000 0.426 94 V N 6.667 126.733 119.914 0.254 0.000 2.487 94 V HA 0.723 4.844 4.120 0.000 0.000 0.298 94 V C -0.590 175.733 176.094 0.382 0.000 1.028 94 V CA -0.572 61.879 62.300 0.252 0.000 0.860 94 V CB 1.346 33.264 31.823 0.158 0.000 0.991 94 V HN 0.825 nan 8.190 nan 0.000 0.427 95 F N 0.916 120.939 119.950 0.121 0.000 2.654 95 F HA 0.710 5.237 4.527 0.001 0.000 0.308 95 F C -0.360 175.506 175.800 0.111 0.000 1.108 95 F CA -0.828 57.230 58.000 0.096 0.000 0.957 95 F CB 1.424 40.455 39.000 0.052 0.000 1.309 95 F HN 0.245 nan 8.300 nan 0.000 0.446 96 T N 2.383 117.031 114.554 0.157 0.000 2.832 96 T HA 0.651 5.001 4.350 0.000 0.000 0.296 96 T C -0.144 174.627 174.700 0.119 0.000 0.968 96 T CA -0.026 62.109 62.100 0.059 0.000 1.107 96 T CB 0.986 69.898 68.868 0.073 0.000 0.916 96 T HN 0.890 nan 8.240 nan 0.000 0.517 97 A N 3.719 126.528 122.820 -0.017 0.000 2.342 97 A HA 0.677 4.997 4.320 0.000 0.000 0.323 97 A C 0.590 178.128 177.584 -0.077 0.000 1.125 97 A CA -0.834 51.136 52.037 -0.111 0.000 0.785 97 A CB 0.441 19.104 19.000 -0.562 0.000 1.221 97 A HN 0.831 nan 8.150 nan 0.000 0.463 98 N N 0.860 119.605 118.700 0.075 0.000 2.782 98 N HA -0.171 4.570 4.740 0.000 0.000 0.251 98 N C 0.094 175.612 175.510 0.014 0.000 1.101 98 N CA 1.325 54.384 53.050 0.015 0.000 0.764 98 N CB -0.741 37.647 38.487 -0.165 0.000 1.122 98 N HN 0.853 nan 8.380 nan 0.000 0.561 99 D N 0.419 120.846 120.400 0.046 0.000 2.347 99 D HA 0.063 4.703 4.640 0.000 0.000 0.215 99 D C 0.172 176.489 176.300 0.029 0.000 0.976 99 D CA 0.945 54.962 54.000 0.029 0.000 0.884 99 D CB 0.147 40.968 40.800 0.035 0.000 0.915 99 D HN 0.412 nan 8.370 nan 0.000 0.526 100 S N -0.515 115.208 115.700 0.038 0.000 2.272 100 S HA 0.633 5.103 4.470 0.000 0.000 0.207 100 S C 0.483 175.096 174.600 0.022 0.000 1.336 100 S CA -0.367 57.848 58.200 0.026 0.000 1.259 100 S CB 0.583 63.798 63.200 0.026 0.000 1.130 100 S HN 0.321 nan 8.310 nan 0.000 0.444 101 G N 2.478 111.289 108.800 0.018 0.000 2.795 101 G HA2 -0.071 3.890 3.960 0.000 0.000 0.664 101 G HA3 -0.071 3.890 3.960 0.000 0.000 0.664 101 G C -3.265 171.647 174.900 0.020 0.000 1.381 101 G CA -1.011 44.098 45.100 0.015 0.000 0.853 101 G HN 0.417 nan 8.290 nan 0.000 0.545 102 P HA 0.396 nan 4.420 nan 0.000 0.271 102 P C -0.273 177.044 177.300 0.029 0.000 1.216 102 P CA 0.115 63.236 63.100 0.036 0.000 0.771 102 P CB 0.865 32.596 31.700 0.050 0.000 0.864 103 R N 2.343 122.870 120.500 0.044 0.000 2.888 103 R HA 0.523 4.863 4.340 0.000 0.000 0.264 103 R C 0.182 176.441 176.300 -0.068 0.000 1.045 103 R CA -1.050 54.981 56.100 -0.114 0.000 0.962 103 R CB 1.748 31.821 30.300 -0.378 0.000 1.210 103 R HN 0.497 nan 8.270 nan 0.000 0.479 104 R N 0.800 121.187 120.500 -0.188 0.000 2.393 104 R HA 0.434 4.775 4.340 0.000 0.000 0.310 104 R C -0.936 175.214 176.300 -0.249 0.000 0.968 104 R CA -0.466 55.600 56.100 -0.057 0.000 0.867 104 R CB 1.143 31.434 30.300 -0.015 0.000 1.124 104 R HN 0.436 nan 8.270 nan 0.000 0.450 105 Y N 0.326 120.675 120.300 0.082 0.000 2.364 105 Y HA 0.319 4.869 4.550 0.001 0.000 0.340 105 Y C 0.183 176.053 175.900 -0.049 0.000 0.975 105 Y CA -0.680 57.425 58.100 0.008 0.000 1.089 105 Y CB 2.503 40.984 38.460 0.036 0.000 1.192 105 Y HN 0.413 nan 8.280 nan 0.000 0.454 106 T N 5.166 119.749 114.554 0.047 0.000 2.770 106 T HA 0.473 4.823 4.350 0.000 0.000 0.283 106 T C -0.509 174.163 174.700 -0.046 0.000 0.988 106 T CA -0.531 61.564 62.100 -0.009 0.000 0.957 106 T CB 0.411 69.266 68.868 -0.022 0.000 0.930 106 T HN 0.259 nan 8.240 nan 0.000 0.443 107 I N 3.450 123.974 120.570 -0.076 0.000 2.312 107 I HA 0.526 4.696 4.170 0.000 0.000 0.290 107 I C 0.443 176.513 176.117 -0.078 0.000 1.008 107 I CA -0.910 60.329 61.300 -0.102 0.000 1.226 107 I CB 0.465 38.395 38.000 -0.117 0.000 1.371 107 I HN 0.651 nan 8.210 nan 0.000 0.468 108 A N 5.816 128.601 122.820 -0.059 0.000 2.318 108 A HA 0.895 5.215 4.320 0.000 0.000 0.324 108 A C -0.272 177.295 177.584 -0.028 0.000 1.170 108 A CA -0.494 51.514 52.037 -0.047 0.000 0.810 108 A CB 1.268 20.249 19.000 -0.032 0.000 1.198 108 A HN 0.790 nan 8.150 nan 0.000 0.484 109 A N 1.735 124.533 122.820 -0.037 0.000 2.371 109 A HA 0.711 5.031 4.320 0.000 0.000 0.311 109 A C -1.225 176.361 177.584 0.003 0.000 1.068 109 A CA -0.454 51.578 52.037 -0.008 0.000 0.744 109 A CB 1.165 20.128 19.000 -0.060 0.000 1.239 109 A HN 1.493 nan 8.150 nan 0.000 0.435 110 L N 2.911 124.173 121.223 0.065 0.000 2.325 110 L HA 0.678 5.019 4.340 0.000 0.000 0.281 110 L C -1.285 175.686 176.870 0.170 0.000 1.004 110 L CA -0.268 54.623 54.840 0.086 0.000 0.823 110 L CB 1.088 43.198 42.059 0.084 0.000 1.236 110 L HN 0.616 nan 8.230 nan 0.000 0.415 111 L N 4.498 125.841 121.223 0.200 0.000 2.322 111 L HA 0.681 5.022 4.340 0.000 0.000 0.281 111 L C -0.164 177.058 176.870 0.587 0.000 1.014 111 L CA -0.353 54.718 54.840 0.385 0.000 0.815 111 L CB 1.744 43.970 42.059 0.279 0.000 1.247 111 L HN 0.635 nan 8.230 nan 0.000 0.421 112 S N 2.225 118.232 115.700 0.512 0.000 2.634 112 S HA 0.463 4.933 4.470 0.000 0.000 0.296 112 S C -2.040 172.540 174.600 -0.033 0.000 1.104 112 S CA -1.057 57.304 58.200 0.268 0.000 0.920 112 S CB 2.351 65.637 63.200 0.144 0.000 1.111 112 S HN 0.360 nan 8.310 nan 0.000 0.493 113 P HA -0.062 nan 4.420 nan 0.000 0.216 113 P C 0.066 177.323 177.300 -0.072 0.000 1.150 113 P CA 1.381 64.073 63.100 -0.681 0.000 0.837 113 P CB 0.054 31.453 31.700 -0.502 0.000 0.786 114 Y N -1.919 118.352 120.300 -0.048 0.000 2.660 114 Y HA 0.470 5.020 4.550 0.000 0.000 0.254 114 Y C 0.566 176.555 175.900 0.149 0.000 1.176 114 Y CA -0.124 57.999 58.100 0.038 0.000 1.195 114 Y CB 0.566 38.959 38.460 -0.112 0.000 1.190 114 Y HN -0.184 nan 8.280 nan 0.000 0.535 115 S N 0.075 115.969 115.700 0.323 0.000 2.537 115 S HA 0.622 5.092 4.470 0.000 0.000 0.271 115 S C -1.725 173.016 174.600 0.235 0.000 1.148 115 S CA -0.519 57.809 58.200 0.214 0.000 0.868 115 S CB 0.661 63.924 63.200 0.106 0.000 1.115 115 S HN 0.194 nan 8.310 nan 0.000 0.461 116 Y N -0.003 120.311 120.300 0.023 0.000 2.588 116 Y HA 0.878 5.428 4.550 0.000 0.000 0.343 116 Y C -0.728 175.174 175.900 0.003 0.000 1.065 116 Y CA -0.961 57.150 58.100 0.019 0.000 1.038 116 Y CB 1.106 39.556 38.460 -0.016 0.000 1.297 116 Y HN 0.439 nan 8.280 nan 0.000 0.467 117 S N 0.723 116.541 115.700 0.198 0.000 2.542 117 S HA 0.734 5.205 4.470 0.000 0.000 0.293 117 S C -1.165 173.539 174.600 0.172 0.000 1.089 117 S CA -0.785 57.480 58.200 0.107 0.000 0.961 117 S CB 1.903 65.139 63.200 0.059 0.000 1.062 117 S HN 0.802 nan 8.310 nan 0.000 0.483 118 T N 1.983 116.612 114.554 0.125 0.000 2.971 118 T HA 0.700 5.051 4.350 0.000 0.000 0.304 118 T C -1.137 173.589 174.700 0.042 0.000 1.038 118 T CA -0.273 61.884 62.100 0.096 0.000 1.007 118 T CB 1.089 70.037 68.868 0.133 0.000 1.055 118 T HN 0.618 nan 8.240 nan 0.000 0.451 119 T N 2.394 116.956 114.554 0.013 0.000 2.901 119 T HA 0.870 5.221 4.350 0.000 0.000 0.293 119 T C -0.954 173.726 174.700 -0.034 0.000 1.084 119 T CA -0.852 61.245 62.100 -0.004 0.000 1.008 119 T CB 1.750 70.617 68.868 -0.002 0.000 1.170 119 T HN 0.854 nan 8.240 nan 0.000 0.509 120 A N 0.969 123.765 122.820 -0.039 0.000 2.386 120 A HA 0.783 5.103 4.320 0.000 0.000 0.311 120 A C -1.030 176.533 177.584 -0.035 0.000 1.068 120 A CA -0.701 51.299 52.037 -0.061 0.000 0.743 120 A CB 1.314 20.253 19.000 -0.101 0.000 1.258 120 A HN 0.660 nan 8.150 nan 0.000 0.429 121 V N 2.506 122.398 119.914 -0.037 0.000 2.357 121 V HA 0.483 4.604 4.120 0.000 0.000 0.284 121 V C -0.531 175.518 176.094 -0.074 0.000 1.018 121 V CA -0.464 61.811 62.300 -0.042 0.000 0.841 121 V CB 1.303 33.106 31.823 -0.035 0.000 0.991 121 V HN 0.632 nan 8.190 nan 0.000 0.437 122 V N 4.627 124.476 119.914 -0.107 0.000 2.407 122 V HA 0.690 4.810 4.120 0.000 0.000 0.291 122 V C 0.256 176.239 176.094 -0.186 0.000 1.018 122 V CA -0.258 61.901 62.300 -0.235 0.000 0.842 122 V CB 1.920 33.608 31.823 -0.226 0.000 0.996 122 V HN 1.019 nan 8.190 nan 0.000 0.426 123 T N 1.162 115.592 114.554 -0.206 0.000 2.907 123 T HA 0.553 4.904 4.350 0.000 0.000 0.290 123 T C -0.227 174.397 174.700 -0.127 0.000 1.066 123 T CA -0.750 61.275 62.100 -0.125 0.000 1.012 123 T CB 1.898 70.718 68.868 -0.079 0.000 1.184 123 T HN 0.458 nan 8.240 nan 0.000 0.522 124 N N 0.000 118.655 118.700 -0.075 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 53.017 53.050 -0.055 0.000 0.885 124 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667