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 2cvl_1_F DATA FIRST_RESID 2 DATA SEQUENCE EAVKTDRAPA AIGPYAQAVK AGGFVFVSGQ IPLAPDGSLV EGDIRVQTER DATA SEQUENCE VXENLKAVLE AAGSGLSRVV QTTCFLADXE DFPGFNEVYA RYFTPPYPAR DATA SEQUENCE ATVAVKALPR GVRVEVACVA LAE 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.642 176.600 0.069 0.000 1.382 2 E CA 0.000 56.436 56.400 0.060 0.000 0.976 2 E CB 0.000 29.734 29.700 0.057 0.000 0.812 3 A N 2.896 125.750 122.820 0.057 0.000 2.388 3 A HA 0.536 4.857 4.320 0.001 0.000 0.257 3 A C -0.216 177.402 177.584 0.057 0.000 1.095 3 A CA -0.292 51.782 52.037 0.061 0.000 0.791 3 A CB 0.837 19.865 19.000 0.046 0.000 1.029 3 A HN 0.284 nan 8.150 nan 0.000 0.489 4 V N 2.780 122.734 119.914 0.067 0.000 2.398 4 V HA 0.508 4.629 4.120 0.001 0.000 0.286 4 V C 0.168 176.292 176.094 0.050 0.000 1.026 4 V CA -0.434 61.900 62.300 0.058 0.000 0.868 4 V CB 1.268 33.132 31.823 0.068 0.000 0.982 4 V HN 0.929 nan 8.190 nan 0.000 0.443 5 K N 2.323 122.745 120.400 0.036 0.000 2.482 5 K HA 0.709 5.030 4.320 0.001 0.000 0.251 5 K C -1.091 175.523 176.600 0.023 0.000 0.936 5 K CA -0.323 55.981 56.287 0.027 0.000 0.791 5 K CB 2.194 34.704 32.500 0.017 0.000 1.213 5 K HN 0.769 nan 8.250 nan 0.000 0.428 6 T N 0.948 115.516 114.554 0.022 0.000 2.923 6 T HA 0.164 4.515 4.350 0.001 0.000 0.311 6 T C -0.282 174.427 174.700 0.015 0.000 1.183 6 T CA -0.666 61.445 62.100 0.018 0.000 1.020 6 T CB 1.020 69.901 68.868 0.022 0.000 1.165 6 T HN 0.746 nan 8.240 nan 0.000 0.482 7 D N 2.548 122.955 120.400 0.011 0.000 2.340 7 D HA 0.017 4.658 4.640 0.001 0.000 0.220 7 D C 1.191 177.498 176.300 0.010 0.000 1.039 7 D CA -0.235 53.770 54.000 0.008 0.000 0.866 7 D CB 0.297 41.100 40.800 0.005 0.000 0.913 7 D HN 0.270 nan 8.370 nan 0.000 0.523 8 R N 0.695 121.203 120.500 0.013 0.000 2.313 8 R HA 0.336 4.677 4.340 0.001 0.000 0.199 8 R C 0.580 176.890 176.300 0.016 0.000 0.958 8 R CA 0.082 56.190 56.100 0.013 0.000 1.047 8 R CB 0.214 30.522 30.300 0.012 0.000 0.955 8 R HN 0.222 nan 8.270 nan 0.000 0.481 9 A N 1.792 124.624 122.820 0.020 0.000 2.454 9 A HA 0.610 4.930 4.320 0.001 0.000 0.302 9 A C -2.604 174.996 177.584 0.027 0.000 1.079 9 A CA -1.827 50.226 52.037 0.026 0.000 0.731 9 A CB 1.851 20.872 19.000 0.035 0.000 1.299 9 A HN -0.167 nan 8.150 nan 0.000 0.413 10 P HA 0.264 nan 4.420 nan 0.000 0.267 10 P C 0.114 177.429 177.300 0.025 0.000 1.200 10 P CA 0.387 63.504 63.100 0.028 0.000 0.772 10 P CB 0.647 32.369 31.700 0.036 0.000 0.855 11 A N 2.804 125.625 122.820 0.002 0.000 2.425 11 A HA 0.446 4.767 4.320 0.001 0.000 0.242 11 A C 0.737 178.289 177.584 -0.054 0.000 1.077 11 A CA -0.033 51.987 52.037 -0.028 0.000 0.781 11 A CB -0.447 18.529 19.000 -0.040 0.000 1.020 11 A HN 0.681 nan 8.150 nan 0.000 0.494 12 A N 0.849 123.575 122.820 -0.156 0.000 2.498 12 A HA 0.412 4.733 4.320 0.001 0.000 0.239 12 A C 0.735 178.127 177.584 -0.320 0.000 1.068 12 A CA 0.414 52.208 52.037 -0.405 0.000 0.766 12 A CB -0.401 18.008 19.000 -0.984 0.000 1.003 12 A HN 1.481 nan 8.150 nan 0.000 0.497 13 I N -0.175 120.284 120.570 -0.184 0.000 3.856 13 I HA 0.591 4.762 4.170 0.001 0.000 0.333 13 I C 0.480 176.583 176.117 -0.023 0.000 1.525 13 I CA 0.145 61.415 61.300 -0.050 0.000 1.173 13 I CB -0.248 37.785 38.000 0.056 0.000 1.175 13 I HN 0.572 nan 8.210 nan 0.000 0.424 14 G N 1.665 110.338 108.800 -0.212 0.000 2.600 14 G HA2 0.432 4.393 3.960 0.001 0.000 0.293 14 G HA3 0.432 4.393 3.960 0.001 0.000 0.293 14 G C -3.109 171.678 174.900 -0.189 0.000 1.408 14 G CA -0.753 44.330 45.100 -0.028 0.000 0.782 14 G HN -0.055 nan 8.290 nan 0.000 0.482 15 P HA 0.264 nan 4.420 nan 0.000 0.237 15 P C -1.537 175.827 177.300 0.107 0.000 1.788 15 P CA 0.192 63.294 63.100 0.002 0.000 1.061 15 P CB -0.929 30.791 31.700 0.033 0.000 1.967 16 Y N -0.993 119.310 120.300 0.005 0.000 2.581 16 Y HA 0.727 5.277 4.550 0.001 0.000 0.337 16 Y C -1.262 174.648 175.900 0.018 0.000 1.108 16 Y CA -2.008 56.099 58.100 0.011 0.000 1.033 16 Y CB 0.541 39.008 38.460 0.013 0.000 1.318 16 Y HN 0.195 nan 8.280 nan 0.000 0.459 17 A N 2.354 125.305 122.820 0.219 0.000 2.304 17 A HA 0.354 4.675 4.320 0.001 0.000 0.301 17 A C 0.599 178.333 177.584 0.250 0.000 1.132 17 A CA -0.661 51.461 52.037 0.142 0.000 0.819 17 A CB 0.887 19.952 19.000 0.107 0.000 1.094 17 A HN 1.000 nan 8.150 nan 0.000 0.492 18 Q N 0.176 120.081 119.800 0.174 0.000 2.152 18 Q HA 0.021 4.362 4.340 0.001 0.000 0.206 18 Q C 0.631 176.733 176.000 0.170 0.000 0.985 18 Q CA 1.662 57.581 55.803 0.193 0.000 0.863 18 Q CB -0.155 28.654 28.738 0.117 0.000 0.904 18 Q HN 0.906 nan 8.270 nan 0.000 0.422 19 A N -0.831 122.076 122.820 0.146 0.000 2.608 19 A HA 0.612 4.933 4.320 0.001 0.000 0.292 19 A C -1.594 176.080 177.584 0.151 0.000 1.066 19 A CA -0.684 51.443 52.037 0.149 0.000 0.676 19 A CB 1.737 20.810 19.000 0.122 0.000 1.277 19 A HN -0.052 nan 8.150 nan 0.000 0.413 20 V N 1.416 121.449 119.914 0.198 0.000 2.638 20 V HA 0.433 4.553 4.120 0.001 0.000 0.306 20 V C -0.488 175.765 176.094 0.264 0.000 1.052 20 V CA -0.716 61.703 62.300 0.198 0.000 0.885 20 V CB 2.035 33.962 31.823 0.175 0.000 0.999 20 V HN 0.824 nan 8.190 nan 0.000 0.424 21 K N 3.253 123.768 120.400 0.191 0.000 2.211 21 K HA 0.864 5.185 4.320 0.001 0.000 0.275 21 K C -0.451 176.276 176.600 0.211 0.000 1.024 21 K CA -0.295 56.104 56.287 0.187 0.000 0.887 21 K CB 1.939 34.503 32.500 0.107 0.000 1.084 21 K HN 0.882 nan 8.250 nan 0.000 0.463 22 A N 0.892 123.889 122.820 0.295 0.000 2.582 22 A HA 0.572 4.893 4.320 0.001 0.000 0.297 22 A C 0.291 178.078 177.584 0.338 0.000 1.059 22 A CA -0.133 52.070 52.037 0.276 0.000 0.705 22 A CB 1.227 20.380 19.000 0.254 0.000 1.279 22 A HN 0.741 nan 8.150 nan 0.000 0.404 23 G N 0.227 109.156 108.800 0.214 0.000 2.233 23 G HA2 0.180 4.140 3.960 0.001 0.000 0.270 23 G HA3 0.180 4.140 3.960 0.001 0.000 0.270 23 G C 1.784 176.729 174.900 0.075 0.000 1.011 23 G CA 1.749 46.968 45.100 0.199 0.000 0.762 23 G HN 3.002 nan 8.290 nan 0.000 0.511 24 G N -2.853 105.933 108.800 -0.025 0.000 2.176 24 G HA2 -0.152 3.809 3.960 0.001 0.000 0.253 24 G HA3 -0.152 3.809 3.960 0.001 0.000 0.253 24 G C 0.271 174.904 174.900 -0.445 0.000 0.979 24 G CA 0.566 45.514 45.100 -0.253 0.000 0.641 24 G HN 1.229 nan 8.290 nan 0.000 0.530 25 F N -0.931 118.994 119.950 -0.042 0.000 2.594 25 F HA 0.750 5.278 4.527 0.002 0.000 0.335 25 F C 0.278 175.943 175.800 -0.225 0.000 1.058 25 F CA -1.265 56.602 58.000 -0.221 0.000 0.981 25 F CB 2.284 40.977 39.000 -0.510 0.000 1.289 25 F HN -0.029 nan 8.300 nan 0.000 0.490 26 V N 1.988 121.844 119.914 -0.097 0.000 2.407 26 V HA 0.325 4.446 4.120 0.001 0.000 0.291 26 V C -1.075 174.898 176.094 -0.202 0.000 1.018 26 V CA -0.827 61.446 62.300 -0.046 0.000 0.842 26 V CB 1.197 33.027 31.823 0.012 0.000 0.996 26 V HN 0.450 nan 8.190 nan 0.000 0.426 27 F N 4.007 124.018 119.950 0.102 0.000 2.371 27 F HA 0.519 5.047 4.527 0.001 0.000 0.363 27 F C 0.262 176.101 175.800 0.065 0.000 1.122 27 F CA -0.639 57.401 58.000 0.066 0.000 1.129 27 F CB 1.503 40.532 39.000 0.048 0.000 1.173 27 F HN 0.190 nan 8.300 nan 0.000 0.489 28 V N 3.111 123.125 119.914 0.167 0.000 2.394 28 V HA 0.281 4.402 4.120 0.001 0.000 0.282 28 V C 0.296 176.459 176.094 0.116 0.000 1.031 28 V CA -0.781 61.598 62.300 0.131 0.000 0.881 28 V CB 1.325 33.205 31.823 0.096 0.000 0.982 28 V HN 0.775 nan 8.190 nan 0.000 0.451 29 S N 2.909 118.669 115.700 0.099 0.000 2.576 29 S HA 0.271 4.742 4.470 0.001 0.000 0.272 29 S C 0.881 175.481 174.600 -0.001 0.000 1.352 29 S CA 0.060 58.266 58.200 0.010 0.000 1.021 29 S CB 0.745 63.933 63.200 -0.020 0.000 0.887 29 S HN 1.112 nan 8.310 nan 0.000 0.542 30 G N 2.029 110.788 108.800 -0.069 0.000 2.298 30 G HA2 0.194 4.155 3.960 0.001 0.000 0.263 30 G HA3 0.194 4.155 3.960 0.001 0.000 0.263 30 G C -0.264 174.637 174.900 0.003 0.000 1.229 30 G CA -0.396 44.702 45.100 -0.004 0.000 0.976 30 G HN 0.470 nan 8.290 nan 0.000 0.459 31 Q N 1.025 120.857 119.800 0.054 0.000 2.261 31 Q HA 0.430 4.771 4.340 0.001 0.000 0.252 31 Q C 0.674 176.710 176.000 0.059 0.000 0.915 31 Q CA -0.214 55.627 55.803 0.062 0.000 0.915 31 Q CB 2.022 30.796 28.738 0.060 0.000 1.204 31 Q HN 0.719 nan 8.270 nan 0.000 0.421 32 I N -1.045 119.559 120.570 0.057 0.000 3.023 32 I HA 0.554 4.725 4.170 0.001 0.000 0.312 32 I C -2.158 173.985 176.117 0.043 0.000 1.056 32 I CA -2.973 58.356 61.300 0.048 0.000 1.033 32 I CB 2.259 40.285 38.000 0.043 0.000 1.233 32 I HN 0.254 nan 8.210 nan 0.000 0.462 33 P HA 0.236 nan 4.420 nan 0.000 0.231 33 P C -0.806 176.512 177.300 0.030 0.000 1.756 33 P CA 0.319 63.438 63.100 0.033 0.000 0.990 33 P CB -0.224 31.496 31.700 0.034 0.000 1.973 34 L N 0.816 122.059 121.223 0.032 0.000 2.325 34 L HA 0.650 4.991 4.340 0.001 0.000 0.278 34 L C 0.883 177.768 176.870 0.025 0.000 1.023 34 L CA -1.130 53.727 54.840 0.030 0.000 0.811 34 L CB 1.875 43.956 42.059 0.036 0.000 1.249 34 L HN 0.069 nan 8.230 nan 0.000 0.431 35 A N 3.633 126.466 122.820 0.021 0.000 2.272 35 A HA 0.462 4.782 4.320 0.001 0.000 0.275 35 A C -1.829 175.766 177.584 0.017 0.000 1.096 35 A CA -1.223 50.825 52.037 0.018 0.000 0.822 35 A CB 0.001 19.011 19.000 0.016 0.000 1.088 35 A HN 0.616 nan 8.150 nan 0.000 0.495 36 P HA -0.167 nan 4.420 nan 0.000 0.218 36 P C 0.376 177.683 177.300 0.011 0.000 1.146 36 P CA 1.721 64.829 63.100 0.014 0.000 0.813 36 P CB 0.006 31.713 31.700 0.012 0.000 0.778 37 D N -2.110 118.296 120.400 0.010 0.000 2.336 37 D HA 0.068 4.709 4.640 0.001 0.000 0.229 37 D C 1.446 177.750 176.300 0.007 0.000 1.061 37 D CA 0.630 54.634 54.000 0.007 0.000 0.875 37 D CB -0.972 39.832 40.800 0.007 0.000 0.904 37 D HN 0.226 nan 8.370 nan 0.000 0.525 38 G N 0.147 108.953 108.800 0.010 0.000 2.199 38 G HA2 -0.294 3.667 3.960 0.001 0.000 0.254 38 G HA3 -0.294 3.667 3.960 0.001 0.000 0.254 38 G C 0.407 175.315 174.900 0.013 0.000 0.982 38 G CA 0.387 45.493 45.100 0.011 0.000 0.632 38 G HN 0.850 nan 8.290 nan 0.000 0.529 39 S N 0.173 115.880 115.700 0.013 0.000 2.565 39 S HA 0.652 5.123 4.470 0.001 0.000 0.276 39 S C 0.431 175.040 174.600 0.016 0.000 1.326 39 S CA -0.582 57.626 58.200 0.013 0.000 1.045 39 S CB 2.112 65.318 63.200 0.011 0.000 0.918 39 S HN 0.911 nan 8.310 nan 0.000 0.505 40 L N 3.184 124.417 121.223 0.016 0.000 2.380 40 L HA 0.380 4.721 4.340 0.001 0.000 0.273 40 L C -0.780 176.101 176.870 0.019 0.000 1.138 40 L CA -0.677 54.175 54.840 0.019 0.000 0.832 40 L CB 0.971 43.041 42.059 0.018 0.000 1.124 40 L HN 0.619 nan 8.230 nan 0.000 0.454 41 V N 5.547 125.473 119.914 0.021 0.000 2.339 41 V HA 0.202 4.323 4.120 0.001 0.000 0.261 41 V C 0.163 176.271 176.094 0.023 0.000 1.058 41 V CA -0.488 61.825 62.300 0.022 0.000 0.897 41 V CB 0.822 32.659 31.823 0.024 0.000 1.052 41 V HN 0.754 nan 8.190 nan 0.000 0.480 42 E N 3.014 123.227 120.200 0.021 0.000 2.283 42 E HA 0.785 5.136 4.350 0.001 0.000 0.267 42 E C 0.517 177.132 176.600 0.024 0.000 1.045 42 E CA 0.019 56.432 56.400 0.022 0.000 0.884 42 E CB 2.000 31.711 29.700 0.018 0.000 1.106 42 E HN 0.841 nan 8.360 nan 0.000 0.408 43 G N 1.363 110.179 108.800 0.026 0.000 2.302 43 G HA2 -0.090 3.871 3.960 0.001 0.000 0.276 43 G HA3 -0.090 3.871 3.960 0.001 0.000 0.276 43 G C -1.232 173.688 174.900 0.033 0.000 1.316 43 G CA -0.408 44.709 45.100 0.028 0.000 0.988 43 G HN 0.659 nan 8.290 nan 0.000 0.479 44 D N -0.705 119.718 120.400 0.037 0.000 2.393 44 D HA 0.273 4.913 4.640 0.001 0.000 0.246 44 D C 1.721 178.054 176.300 0.055 0.000 1.275 44 D CA -0.109 53.917 54.000 0.044 0.000 0.979 44 D CB 0.979 41.806 40.800 0.045 0.000 1.101 44 D HN 0.566 nan 8.370 nan 0.000 0.505 45 I N 0.364 120.973 120.570 0.066 0.000 2.361 45 I HA -0.219 3.952 4.170 0.001 0.000 0.251 45 I C 2.522 178.702 176.117 0.105 0.000 1.133 45 I CA 1.263 62.617 61.300 0.089 0.000 1.413 45 I CB -0.262 37.801 38.000 0.105 0.000 1.073 45 I HN 0.347 nan 8.210 nan 0.000 0.424 46 R N -0.620 119.932 120.500 0.088 0.000 2.066 46 R HA -0.125 4.216 4.340 0.001 0.000 0.232 46 R C 2.379 178.723 176.300 0.073 0.000 1.131 46 R CA 1.635 57.785 56.100 0.083 0.000 0.955 46 R CB -0.819 29.522 30.300 0.069 0.000 0.851 46 R HN 0.385 nan 8.270 nan 0.000 0.432 47 V N 1.200 121.150 119.914 0.061 0.000 2.358 47 V HA -0.236 3.885 4.120 0.001 0.000 0.246 47 V C 1.882 178.007 176.094 0.051 0.000 1.047 47 V CA 1.752 64.083 62.300 0.052 0.000 1.035 47 V CB -0.141 31.708 31.823 0.042 0.000 0.658 47 V HN 0.356 nan 8.190 nan 0.000 0.452 48 Q N -0.725 119.110 119.800 0.057 0.000 2.119 48 Q HA -0.146 4.194 4.340 0.001 0.000 0.201 48 Q C 2.192 178.232 176.000 0.067 0.000 0.972 48 Q CA 1.994 57.830 55.803 0.055 0.000 0.847 48 Q CB -0.303 28.467 28.738 0.054 0.000 0.903 48 Q HN 0.627 nan 8.270 nan 0.000 0.433 49 T N 1.017 115.630 114.554 0.098 0.000 2.821 49 T HA -0.170 4.181 4.350 0.001 0.000 0.267 49 T C 1.633 176.338 174.700 0.008 0.000 1.046 49 T CA 1.280 63.451 62.100 0.118 0.000 1.139 49 T CB -0.096 68.883 68.868 0.186 0.000 0.871 49 T HN 0.379 nan 8.240 nan 0.000 0.454 50 E N 0.856 121.067 120.200 0.019 0.000 2.077 50 E HA -0.226 4.125 4.350 0.001 0.000 0.193 50 E C 2.394 178.963 176.600 -0.053 0.000 0.989 50 E CA 1.041 57.441 56.400 -0.001 0.000 0.800 50 E CB 0.000 29.747 29.700 0.078 0.000 0.746 50 E HN 0.125 nan 8.360 nan 0.000 0.452 51 R N 0.687 121.181 120.500 -0.010 0.000 2.081 51 R HA -0.033 4.308 4.340 0.001 0.000 0.235 51 R C 0.872 177.150 176.300 -0.037 0.000 1.131 51 R CA 0.885 56.979 56.100 -0.010 0.000 0.960 51 R CB -0.721 29.587 30.300 0.014 0.000 0.856 51 R HN 0.033 nan 8.270 nan 0.000 0.436 55 N N 1.732 120.401 118.700 -0.050 0.000 2.142 55 N HA 0.006 4.746 4.740 0.001 0.000 0.186 55 N C 2.144 177.650 175.510 -0.007 0.000 1.023 55 N CA 0.940 53.984 53.050 -0.010 0.000 0.852 55 N CB -0.170 38.323 38.487 0.010 0.000 0.998 55 N HN 0.134 nan 8.380 nan 0.000 0.424 56 L N 1.189 122.394 121.223 -0.030 0.000 2.012 56 L HA -0.180 4.161 4.340 0.001 0.000 0.210 56 L C 2.486 179.349 176.870 -0.013 0.000 1.073 56 L CA 1.320 56.155 54.840 -0.008 0.000 0.748 56 L CB -0.345 41.701 42.059 -0.021 0.000 0.891 56 L HN 0.203 nan 8.230 nan 0.000 0.431 57 K N 0.135 120.507 120.400 -0.046 0.000 2.057 57 K HA -0.210 4.110 4.320 0.001 0.000 0.207 57 K C 2.114 178.713 176.600 -0.001 0.000 1.049 57 K CA 1.431 57.704 56.287 -0.023 0.000 0.931 57 K CB -0.108 32.388 32.500 -0.006 0.000 0.714 57 K HN 0.280 nan 8.250 nan 0.000 0.440 58 A N 0.593 123.415 122.820 0.003 0.000 1.902 58 A HA -0.105 4.215 4.320 0.001 0.000 0.217 58 A C 2.233 179.829 177.584 0.020 0.000 1.181 58 A CA 1.670 53.714 52.037 0.012 0.000 0.623 58 A CB -0.598 18.411 19.000 0.014 0.000 0.818 58 A HN 0.185 nan 8.150 nan 0.000 0.443 59 V N -0.028 119.902 119.914 0.027 0.000 2.358 59 V HA -0.228 3.893 4.120 0.001 0.000 0.246 59 V C 2.554 178.672 176.094 0.039 0.000 1.047 59 V CA 1.835 64.159 62.300 0.041 0.000 1.035 59 V CB -0.771 31.086 31.823 0.057 0.000 0.658 59 V HN 0.552 nan 8.190 nan 0.000 0.452 60 L N -0.293 120.950 121.223 0.034 0.000 2.046 60 L HA -0.205 4.136 4.340 0.001 0.000 0.208 60 L C 2.587 179.471 176.870 0.023 0.000 1.077 60 L CA 1.752 56.611 54.840 0.033 0.000 0.747 60 L CB -0.571 41.507 42.059 0.032 0.000 0.896 60 L HN 0.382 nan 8.230 nan 0.000 0.432 61 E N -0.141 120.069 120.200 0.016 0.000 2.150 61 E HA -0.176 4.175 4.350 0.001 0.000 0.193 61 E C 2.248 178.857 176.600 0.014 0.000 0.985 61 E CA 0.957 57.364 56.400 0.011 0.000 0.814 61 E CB -0.125 29.578 29.700 0.005 0.000 0.752 61 E HN 0.499 nan 8.360 nan 0.000 0.466 62 A N 1.178 124.010 122.820 0.020 0.000 2.015 62 A HA 0.017 4.338 4.320 0.001 0.000 0.219 62 A C 2.201 179.800 177.584 0.025 0.000 1.163 62 A CA 1.289 53.339 52.037 0.022 0.000 0.646 62 A CB -0.200 18.816 19.000 0.026 0.000 0.806 62 A HN 0.244 nan 8.150 nan 0.000 0.448 63 A N -1.716 121.122 122.820 0.030 0.000 2.251 63 A HA 0.430 4.751 4.320 0.001 0.000 0.209 63 A C 1.670 179.268 177.584 0.023 0.000 1.187 63 A CA 1.053 53.110 52.037 0.034 0.000 0.823 63 A CB -0.876 18.151 19.000 0.044 0.000 0.846 63 A HN 1.797 nan 8.150 nan 0.000 0.486 64 G N -1.057 107.752 108.800 0.016 0.000 2.136 64 G HA2 -0.220 3.741 3.960 0.001 0.000 0.242 64 G HA3 -0.220 3.741 3.960 0.001 0.000 0.242 64 G C 0.418 175.321 174.900 0.004 0.000 0.989 64 G CA 0.810 45.914 45.100 0.008 0.000 0.682 64 G HN 1.041 nan 8.290 nan 0.000 0.522 65 S N -1.562 114.143 115.700 0.009 0.000 2.841 65 S HA 0.988 5.459 4.470 0.001 0.000 0.274 65 S C 0.428 175.034 174.600 0.010 0.000 1.044 65 S CA 0.687 58.892 58.200 0.008 0.000 0.952 65 S CB 1.764 64.972 63.200 0.014 0.000 1.331 65 S HN 1.961 nan 8.310 nan 0.000 0.610 66 G N -0.368 108.443 108.800 0.017 0.000 2.451 66 G HA2 0.381 4.342 3.960 0.001 0.000 0.292 66 G HA3 0.381 4.342 3.960 0.001 0.000 0.292 66 G C -0.088 174.833 174.900 0.034 0.000 1.427 66 G CA -0.623 44.485 45.100 0.013 0.000 0.792 66 G HN 0.626 nan 8.290 nan 0.000 0.498 67 L N 0.658 121.887 121.223 0.010 0.000 2.127 67 L HA -0.100 4.241 4.340 0.001 0.000 0.211 67 L C 3.061 180.025 176.870 0.156 0.000 1.089 67 L CA 2.087 56.949 54.840 0.038 0.000 0.757 67 L CB -0.236 41.698 42.059 -0.209 0.000 0.899 67 L HN 0.659 nan 8.230 nan 0.000 0.434 68 S N -0.939 114.800 115.700 0.065 0.000 2.515 68 S HA -0.045 4.426 4.470 0.001 0.000 0.231 68 S C 1.819 176.456 174.600 0.062 0.000 0.987 68 S CA 0.294 58.533 58.200 0.066 0.000 0.936 68 S CB -0.129 63.076 63.200 0.008 0.000 0.766 68 S HN 0.359 nan 8.310 nan 0.000 0.528 69 R N 0.780 121.319 120.500 0.064 0.000 2.362 69 R HA 0.338 4.679 4.340 0.001 0.000 0.227 69 R C -0.180 176.158 176.300 0.064 0.000 0.905 69 R CA -0.023 56.104 56.100 0.046 0.000 1.067 69 R CB -0.099 30.216 30.300 0.025 0.000 1.078 69 R HN 0.332 nan 8.270 nan 0.000 0.516 70 V N 2.514 122.491 119.914 0.104 0.000 2.529 70 V HA -0.039 4.082 4.120 0.001 0.000 0.292 70 V C 1.656 177.766 176.094 0.028 0.000 1.028 70 V CA 0.282 62.636 62.300 0.089 0.000 1.074 70 V CB 1.407 33.338 31.823 0.181 0.000 0.958 70 V HN 0.089 nan 8.190 nan 0.000 0.481 71 V N 1.429 121.357 119.914 0.023 0.000 3.523 71 V HA 0.355 4.476 4.120 0.001 0.000 0.255 71 V C 0.353 176.435 176.094 -0.019 0.000 1.226 71 V CA 0.428 62.736 62.300 0.013 0.000 1.092 71 V CB 0.098 31.960 31.823 0.065 0.000 0.817 71 V HN 0.823 nan 8.190 nan 0.000 0.458 72 Q N 1.246 121.028 119.800 -0.030 0.000 2.320 72 Q HA 0.543 4.884 4.340 0.001 0.000 0.272 72 Q C -1.368 174.625 176.000 -0.011 0.000 1.023 72 Q CA 0.037 55.819 55.803 -0.034 0.000 0.855 72 Q CB 2.676 31.383 28.738 -0.051 0.000 1.367 72 Q HN 0.609 nan 8.270 nan 0.000 0.406 73 T N -0.410 114.145 114.554 0.002 0.000 2.900 73 T HA 0.668 5.019 4.350 0.001 0.000 0.295 73 T C -0.677 174.009 174.700 -0.023 0.000 1.044 73 T CA -0.580 61.548 62.100 0.047 0.000 0.995 73 T CB 1.889 70.864 68.868 0.178 0.000 1.072 73 T HN 0.371 nan 8.240 nan 0.000 0.473 74 T N 2.169 116.694 114.554 -0.049 0.000 2.833 74 T HA 0.515 4.866 4.350 0.001 0.000 0.297 74 T C -0.462 174.030 174.700 -0.346 0.000 1.015 74 T CA -0.536 61.431 62.100 -0.222 0.000 0.963 74 T CB -0.071 68.715 68.868 -0.137 0.000 0.955 74 T HN 0.920 nan 8.240 nan 0.000 0.449 75 C N 4.021 123.017 119.300 -0.506 0.000 2.351 75 C HA 0.741 5.202 4.460 0.001 0.000 0.326 75 C C -0.386 174.126 174.990 -0.797 0.000 1.272 75 C CA -1.125 57.591 59.018 -0.503 0.000 1.650 75 C CB -0.842 26.679 27.740 -0.365 0.000 2.257 75 C HN 0.818 nan 8.230 nan 0.000 0.505 76 F N 2.725 122.501 119.950 -0.290 0.000 2.507 76 F HA 0.741 5.268 4.527 0.000 0.000 0.325 76 F C 0.067 175.653 175.800 -0.357 0.000 1.116 76 F CA -0.684 57.154 58.000 -0.270 0.000 0.930 76 F CB 0.879 39.786 39.000 -0.156 0.000 1.146 76 F HN 0.246 nan 8.300 nan 0.000 0.447 77 L N 1.828 122.938 121.223 -0.187 0.000 2.341 77 L HA 0.663 5.004 4.340 0.001 0.000 0.267 77 L C 0.677 177.501 176.870 -0.076 0.000 1.009 77 L CA -0.917 53.780 54.840 -0.238 0.000 0.819 77 L CB 2.059 43.845 42.059 -0.454 0.000 1.323 77 L HN 0.789 nan 8.230 nan 0.000 0.425 78 A N -0.151 122.638 122.820 -0.052 0.000 2.147 78 A HA 0.108 4.429 4.320 0.001 0.000 0.211 78 A C 0.322 177.915 177.584 0.014 0.000 1.160 78 A CA 0.657 52.687 52.037 -0.011 0.000 0.781 78 A CB -0.075 18.918 19.000 -0.011 0.000 0.842 78 A HN 0.776 nan 8.150 nan 0.000 0.475 82 D N 0.137 120.645 120.400 0.179 0.000 2.339 82 D HA 0.093 4.734 4.640 0.001 0.000 0.217 82 D C 1.114 177.514 176.300 0.167 0.000 1.050 82 D CA 0.183 54.261 54.000 0.131 0.000 0.856 82 D CB 0.017 40.847 40.800 0.050 0.000 0.922 82 D HN 0.043 nan 8.370 nan 0.000 0.518 83 F N 1.247 121.237 119.950 0.067 0.000 2.095 83 F HA -0.107 4.421 4.527 0.001 0.000 0.298 83 F C -0.440 175.447 175.800 0.144 0.000 1.104 83 F CA 1.179 59.241 58.000 0.103 0.000 1.232 83 F CB -1.553 37.474 39.000 0.045 0.000 0.987 83 F HN 0.108 nan 8.300 nan 0.000 0.475 84 P HA -0.112 nan 4.420 nan 0.000 0.214 84 P C 1.835 179.221 177.300 0.144 0.000 1.163 84 P CA 2.085 65.290 63.100 0.175 0.000 0.883 84 P CB -0.417 31.359 31.700 0.127 0.000 0.788 85 G N -1.054 107.833 108.800 0.145 0.000 2.418 85 G HA2 -0.288 3.673 3.960 0.001 0.000 0.217 85 G HA3 -0.288 3.673 3.960 0.001 0.000 0.217 85 G C 1.457 176.440 174.900 0.138 0.000 1.158 85 G CA 0.419 45.593 45.100 0.123 0.000 0.771 85 G HN 0.229 nan 8.290 nan 0.000 0.545 86 F N 2.005 121.971 119.950 0.028 0.000 2.102 86 F HA -0.121 4.406 4.527 0.001 0.000 0.298 86 F C 2.512 178.352 175.800 0.066 0.000 1.105 86 F CA 1.781 59.787 58.000 0.010 0.000 1.239 86 F CB -0.101 38.833 39.000 -0.110 0.000 0.991 86 F HN 0.040 nan 8.300 nan 0.000 0.474 87 N N 0.749 119.402 118.700 -0.078 0.000 2.104 87 N HA -0.232 4.509 4.740 0.001 0.000 0.190 87 N C 1.885 177.376 175.510 -0.032 0.000 1.024 87 N CA 1.559 54.531 53.050 -0.130 0.000 0.853 87 N CB -0.646 37.859 38.487 0.029 0.000 1.008 87 N HN 0.570 nan 8.380 nan 0.000 0.424 88 E N 0.683 120.893 120.200 0.017 0.000 2.038 88 E HA -0.137 4.214 4.350 0.001 0.000 0.195 88 E C 1.769 178.405 176.600 0.059 0.000 1.000 88 E CA 1.205 57.634 56.400 0.047 0.000 0.803 88 E CB 0.161 29.892 29.700 0.053 0.000 0.750 88 E HN 0.034 nan 8.360 nan 0.000 0.448 89 V N 0.411 120.349 119.914 0.040 0.000 2.358 89 V HA -0.239 3.882 4.120 0.001 0.000 0.246 89 V C 2.144 178.317 176.094 0.132 0.000 1.047 89 V CA 1.974 64.326 62.300 0.087 0.000 1.035 89 V CB -0.788 31.076 31.823 0.070 0.000 0.658 89 V HN 0.411 nan 8.190 nan 0.000 0.452 90 Y N 1.662 121.849 120.300 -0.189 0.000 2.151 90 Y HA -0.309 4.242 4.550 0.002 0.000 0.284 90 Y C 2.383 178.386 175.900 0.173 0.000 1.166 90 Y CA 1.841 59.856 58.100 -0.142 0.000 1.163 90 Y CB -0.373 37.753 38.460 -0.557 0.000 0.974 90 Y HN 0.172 nan 8.280 nan 0.000 0.511 91 A N 0.396 123.419 122.820 0.337 0.000 2.125 91 A HA -0.158 4.163 4.320 0.001 0.000 0.219 91 A C 2.146 179.856 177.584 0.210 0.000 1.156 91 A CA 1.458 53.711 52.037 0.359 0.000 0.671 91 A CB -0.549 18.606 19.000 0.259 0.000 0.794 91 A HN 0.594 nan 8.150 nan 0.000 0.459 92 R N -2.132 118.435 120.500 0.111 0.000 2.193 92 R HA -0.034 4.306 4.340 0.001 0.000 0.213 92 R C 0.959 177.080 176.300 -0.299 0.000 1.055 92 R CA 1.140 57.195 56.100 -0.074 0.000 0.995 92 R CB -0.238 29.988 30.300 -0.123 0.000 0.893 92 R HN 0.654 nan 8.270 nan 0.000 0.459 93 Y N -1.037 119.092 120.300 -0.285 0.000 2.482 93 Y HA 0.210 4.761 4.550 0.001 0.000 0.270 93 Y C 0.111 175.518 175.900 -0.821 0.000 1.152 93 Y CA 0.057 57.813 58.100 -0.573 0.000 1.292 93 Y CB 0.440 38.433 38.460 -0.779 0.000 1.070 93 Y HN -0.168 nan 8.280 nan 0.000 0.528 94 F N -0.995 118.881 119.950 -0.125 0.000 2.593 94 F HA 0.591 5.118 4.527 0.001 0.000 0.320 94 F C 0.071 175.618 175.800 -0.420 0.000 1.060 94 F CA -1.171 56.673 58.000 -0.260 0.000 0.940 94 F CB 2.016 40.851 39.000 -0.275 0.000 1.268 94 F HN -0.339 nan 8.300 nan 0.000 0.475 95 T N -0.928 113.417 114.554 -0.347 0.000 2.900 95 T HA 0.562 4.912 4.350 0.001 0.000 0.303 95 T C -3.149 171.215 174.700 -0.560 0.000 1.142 95 T CA -2.639 59.197 62.100 -0.440 0.000 1.007 95 T CB 1.884 70.643 68.868 -0.181 0.000 1.156 95 T HN 0.110 nan 8.240 nan 0.000 0.490 96 P HA 0.177 nan 4.420 nan 0.000 0.263 96 P C -2.116 175.132 177.300 -0.086 0.000 1.175 96 P CA -0.525 62.496 63.100 -0.132 0.000 0.761 96 P CB -0.273 31.476 31.700 0.082 0.000 0.794 97 P HA 0.159 nan 4.420 nan 0.000 0.281 97 P C -0.968 176.318 177.300 -0.023 0.000 1.252 97 P CA -0.135 62.978 63.100 0.021 0.000 0.778 97 P CB 0.497 32.216 31.700 0.032 0.000 0.895 98 Y N 2.887 123.186 120.300 -0.001 0.000 2.314 98 Y HA 0.276 4.827 4.550 0.002 0.000 0.334 98 Y C -1.253 174.581 175.900 -0.109 0.000 1.266 98 Y CA -1.515 56.552 58.100 -0.056 0.000 1.391 98 Y CB -0.627 37.819 38.460 -0.022 0.000 1.306 98 Y HN 0.366 nan 8.280 nan 0.000 0.558 99 P HA 0.272 nan 4.420 nan 0.000 0.274 99 P C -1.106 176.179 177.300 -0.025 0.000 1.246 99 P CA -0.517 62.522 63.100 -0.101 0.000 0.795 99 P CB 0.579 32.117 31.700 -0.270 0.000 1.006 100 A N 1.638 124.444 122.820 -0.023 0.000 2.332 100 A HA 0.545 4.866 4.320 0.001 0.000 0.258 100 A C 0.179 177.745 177.584 -0.030 0.000 1.087 100 A CA 0.077 52.103 52.037 -0.019 0.000 0.802 100 A CB 0.005 18.994 19.000 -0.018 0.000 1.042 100 A HN 0.598 nan 8.150 nan 0.000 0.489 101 R N -0.322 120.153 120.500 -0.042 0.000 2.680 101 R HA 0.605 4.946 4.340 0.001 0.000 0.269 101 R C -1.655 174.596 176.300 -0.082 0.000 1.026 101 R CA -0.220 55.841 56.100 -0.065 0.000 0.889 101 R CB 1.978 32.221 30.300 -0.093 0.000 1.241 101 R HN 1.146 nan 8.270 nan 0.000 0.463 102 A N 1.949 124.698 122.820 -0.119 0.000 2.375 102 A HA 0.618 4.938 4.320 0.001 0.000 0.295 102 A C -1.277 176.175 177.584 -0.221 0.000 1.066 102 A CA -0.515 51.440 52.037 -0.136 0.000 0.722 102 A CB 1.980 20.900 19.000 -0.135 0.000 1.206 102 A HN 0.568 nan 8.150 nan 0.000 0.435 103 T N 1.893 116.349 114.554 -0.163 0.000 2.848 103 T HA 0.703 5.054 4.350 0.001 0.000 0.285 103 T C -0.375 174.278 174.700 -0.078 0.000 0.995 103 T CA -0.381 61.580 62.100 -0.233 0.000 0.970 103 T CB 1.377 70.128 68.868 -0.195 0.000 0.976 103 T HN 1.684 nan 8.240 nan 0.000 0.441 104 V N -0.573 119.251 119.914 -0.149 0.000 3.147 104 V HA 1.017 5.138 4.120 0.001 0.000 0.306 104 V C -0.861 175.278 176.094 0.074 0.000 1.209 104 V CA -1.532 60.816 62.300 0.079 0.000 1.023 104 V CB 1.598 33.466 31.823 0.076 0.000 1.059 104 V HN 1.091 nan 8.190 nan 0.000 0.435 105 A N 2.422 125.358 122.820 0.194 0.000 2.292 105 A HA 0.925 5.246 4.320 0.001 0.000 0.319 105 A C -0.047 177.604 177.584 0.111 0.000 1.206 105 A CA -0.056 52.065 52.037 0.139 0.000 0.835 105 A CB 1.047 20.186 19.000 0.230 0.000 1.164 105 A HN 2.239 nan 8.150 nan 0.000 0.505 106 V N 0.899 120.861 119.914 0.080 0.000 3.204 106 V HA 0.544 4.665 4.120 0.001 0.000 0.316 106 V C 1.269 177.372 176.094 0.015 0.000 1.160 106 V CA -0.500 61.828 62.300 0.047 0.000 1.044 106 V CB 1.377 33.208 31.823 0.013 0.000 1.136 106 V HN 0.954 nan 8.190 nan 0.000 0.455 107 K N 0.381 120.778 120.400 -0.004 0.000 2.025 107 K HA 0.304 4.624 4.320 0.001 0.000 0.207 107 K C 0.573 177.162 176.600 -0.017 0.000 1.049 107 K CA 1.653 57.935 56.287 -0.009 0.000 0.933 107 K CB -0.056 32.435 32.500 -0.014 0.000 0.714 107 K HN 1.150 nan 8.250 nan 0.000 0.438 108 A N -0.142 122.657 122.820 -0.036 0.000 2.612 108 A HA 0.591 4.912 4.320 0.001 0.000 0.293 108 A C -1.568 175.977 177.584 -0.066 0.000 1.075 108 A CA -0.914 51.099 52.037 -0.040 0.000 0.680 108 A CB 1.082 20.062 19.000 -0.032 0.000 1.279 108 A HN 0.133 nan 8.150 nan 0.000 0.411 109 L N 0.250 121.440 121.223 -0.055 0.000 2.283 109 L HA 0.565 4.906 4.340 0.001 0.000 0.259 109 L C -2.399 174.444 176.870 -0.046 0.000 1.027 109 L CA -2.441 52.357 54.840 -0.070 0.000 0.828 109 L CB 2.126 44.153 42.059 -0.052 0.000 1.380 109 L HN 0.427 nan 8.230 nan 0.000 0.425 110 P HA 0.080 nan 4.420 nan 0.000 0.264 110 P C -0.434 176.865 177.300 -0.002 0.000 1.183 110 P CA -0.035 63.055 63.100 -0.016 0.000 0.763 110 P CB 0.341 32.039 31.700 -0.003 0.000 0.807 111 R N 2.390 122.893 120.500 0.004 0.000 4.000 111 R HA -0.202 4.139 4.340 0.001 0.000 0.362 111 R C 1.111 177.413 176.300 0.004 0.000 1.183 111 R CA 1.207 57.312 56.100 0.008 0.000 1.011 111 R CB -2.861 27.449 30.300 0.016 0.000 1.501 111 R HN 0.998 nan 8.270 nan 0.000 0.553 112 G N -0.370 108.428 108.800 -0.003 0.000 2.179 112 G HA2 -0.361 3.600 3.960 0.001 0.000 0.257 112 G HA3 -0.361 3.600 3.960 0.001 0.000 0.257 112 G C 0.440 175.340 174.900 -0.000 0.000 1.010 112 G CA 0.785 45.883 45.100 -0.003 0.000 0.736 112 G HN 0.912 nan 8.290 nan 0.000 0.513 113 V N -3.034 116.881 119.914 0.001 0.000 3.319 113 V HA 0.545 4.666 4.120 0.001 0.000 0.303 113 V C 1.569 177.663 176.094 -0.001 0.000 1.094 113 V CA 0.510 62.813 62.300 0.005 0.000 1.106 113 V CB 0.740 32.569 31.823 0.011 0.000 1.099 113 V HN 0.242 nan 8.190 nan 0.000 0.476 114 R N 0.729 121.231 120.500 0.003 0.000 2.210 114 R HA 0.441 4.782 4.340 0.001 0.000 0.203 114 R C 0.057 176.334 176.300 -0.037 0.000 1.010 114 R CA 0.827 56.923 56.100 -0.008 0.000 1.008 114 R CB 0.831 31.137 30.300 0.010 0.000 0.923 114 R HN 0.630 nan 8.270 nan 0.000 0.469 115 V N 0.328 120.230 119.914 -0.020 0.000 3.048 115 V HA 0.343 4.464 4.120 0.001 0.000 0.303 115 V C -1.979 174.118 176.094 0.006 0.000 1.214 115 V CA -0.756 61.516 62.300 -0.048 0.000 0.984 115 V CB 2.320 34.133 31.823 -0.015 0.000 1.054 115 V HN 0.113 nan 8.190 nan 0.000 0.430 116 E N 4.007 124.219 120.200 0.019 0.000 2.278 116 E HA 0.694 5.045 4.350 0.001 0.000 0.272 116 E C -2.214 174.461 176.600 0.126 0.000 0.890 116 E CA -0.525 55.925 56.400 0.083 0.000 0.770 116 E CB 2.363 32.116 29.700 0.089 0.000 1.212 116 E HN 0.591 nan 8.360 nan 0.000 0.415 117 V N 2.891 122.883 119.914 0.131 0.000 2.483 117 V HA 0.735 4.856 4.120 0.001 0.000 0.297 117 V C -0.236 175.939 176.094 0.134 0.000 1.027 117 V CA -0.505 61.885 62.300 0.150 0.000 0.855 117 V CB 1.276 33.245 31.823 0.242 0.000 0.995 117 V HN 0.786 nan 8.190 nan 0.000 0.424 118 A N 3.801 126.696 122.820 0.126 0.000 2.322 118 A HA 1.012 5.332 4.320 0.001 0.000 0.327 118 A C -0.212 177.433 177.584 0.102 0.000 1.134 118 A CA -0.215 51.888 52.037 0.110 0.000 0.831 118 A CB 1.700 20.770 19.000 0.117 0.000 1.288 118 A HN 1.664 nan 8.150 nan 0.000 0.472 119 C N -1.489 117.867 119.300 0.093 0.000 3.320 119 C HA 0.835 5.296 4.460 0.001 0.000 0.335 119 C C -1.286 173.722 174.990 0.029 0.000 1.430 119 C CA -0.642 58.418 59.018 0.070 0.000 1.271 119 C CB 0.720 28.519 27.740 0.098 0.000 1.609 119 C HN 0.876 nan 8.230 nan 0.000 0.457 120 V N 1.547 121.442 119.914 -0.031 0.000 2.588 120 V HA 0.883 5.004 4.120 0.001 0.000 0.304 120 V C 0.393 176.443 176.094 -0.073 0.000 1.042 120 V CA 0.500 62.701 62.300 -0.165 0.000 0.877 120 V CB 1.326 32.974 31.823 -0.292 0.000 0.996 120 V HN 1.582 nan 8.190 nan 0.000 0.425 121 A N 4.416 127.210 122.820 -0.044 0.000 2.479 121 A HA 0.914 5.235 4.320 0.001 0.000 0.296 121 A C -1.081 176.568 177.584 0.108 0.000 1.121 121 A CA -0.766 51.301 52.037 0.050 0.000 0.743 121 A CB 1.377 20.401 19.000 0.041 0.000 1.323 121 A HN 0.750 nan 8.150 nan 0.000 0.415 122 L N 1.086 122.349 121.223 0.067 0.000 2.397 122 L HA 0.360 4.701 4.340 0.001 0.000 0.271 122 L C 1.635 178.468 176.870 -0.062 0.000 1.148 122 L CA -0.042 54.768 54.840 -0.050 0.000 0.825 122 L CB 1.436 43.452 42.059 -0.072 0.000 1.117 122 L HN 0.955 nan 8.230 nan 0.000 0.456 123 A N 2.454 125.205 122.820 -0.114 0.000 2.014 123 A HA -0.024 4.297 4.320 0.001 0.000 0.218 123 A C 0.726 178.278 177.584 -0.055 0.000 1.163 123 A CA 0.997 52.996 52.037 -0.064 0.000 0.652 123 A CB -0.118 18.843 19.000 -0.066 0.000 0.808 123 A HN 0.761 nan 8.150 nan 0.000 0.449 124 E N 0.000 120.154 120.200 -0.076 0.000 2.725 124 E HA 0.000 4.351 4.350 0.001 0.000 0.291 124 E CA 0.000 56.367 56.400 -0.055 0.000 0.976 124 E CB 0.000 29.663 29.700 -0.063 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440