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_C 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 0.000 176.634 176.600 0.056 0.000 1.382 2 E CA 0.000 56.429 56.400 0.049 0.000 0.976 2 E CB 0.000 29.728 29.700 0.046 0.000 0.812 3 A N 2.913 125.756 122.820 0.039 0.000 2.388 3 A HA 0.542 4.862 4.320 0.000 0.000 0.257 3 A C -0.308 177.298 177.584 0.036 0.000 1.095 3 A CA -0.324 51.736 52.037 0.038 0.000 0.791 3 A CB 0.904 19.913 19.000 0.015 0.000 1.029 3 A HN 0.300 nan 8.150 nan 0.000 0.489 4 V N 2.823 122.764 119.914 0.045 0.000 2.435 4 V HA 0.502 4.622 4.120 0.000 0.000 0.290 4 V C 0.184 176.294 176.094 0.025 0.000 1.030 4 V CA -0.458 61.866 62.300 0.040 0.000 0.881 4 V CB 1.338 33.195 31.823 0.056 0.000 0.983 4 V HN 0.916 nan 8.190 nan 0.000 0.445 5 K N 2.625 123.034 120.400 0.015 0.000 2.507 5 K HA 0.688 5.009 4.320 0.000 0.000 0.251 5 K C -1.165 175.439 176.600 0.008 0.000 0.943 5 K CA -0.295 55.994 56.287 0.004 0.000 0.794 5 K CB 2.167 34.660 32.500 -0.010 0.000 1.188 5 K HN 0.757 nan 8.250 nan 0.000 0.428 6 T N 1.397 115.956 114.554 0.010 0.000 2.923 6 T HA 0.243 4.593 4.350 0.000 0.000 0.311 6 T C -0.416 174.290 174.700 0.010 0.000 1.183 6 T CA -0.624 61.483 62.100 0.011 0.000 1.020 6 T CB 1.273 70.151 68.868 0.016 0.000 1.165 6 T HN 0.598 nan 8.240 nan 0.000 0.482 7 D N 2.218 122.623 120.400 0.008 0.000 2.340 7 D HA 0.078 4.718 4.640 0.000 0.000 0.220 7 D C 1.545 177.852 176.300 0.011 0.000 1.039 7 D CA 0.216 54.221 54.000 0.008 0.000 0.866 7 D CB 0.380 41.183 40.800 0.005 0.000 0.913 7 D HN 0.484 nan 8.370 nan 0.000 0.523 8 R N 0.398 120.906 120.500 0.013 0.000 2.313 8 R HA 0.255 4.595 4.340 0.000 0.000 0.199 8 R C 0.565 176.875 176.300 0.016 0.000 0.958 8 R CA 0.095 56.203 56.100 0.013 0.000 1.047 8 R CB 0.515 30.822 30.300 0.012 0.000 0.955 8 R HN -0.024 nan 8.270 nan 0.000 0.481 9 A N 1.225 124.057 122.820 0.021 0.000 2.556 9 A HA 0.529 4.850 4.320 0.000 0.000 0.294 9 A C -2.711 174.894 177.584 0.035 0.000 1.091 9 A CA -1.968 50.086 52.037 0.029 0.000 0.704 9 A CB 1.372 20.394 19.000 0.037 0.000 1.300 9 A HN -0.167 nan 8.150 nan 0.000 0.406 10 P HA 0.215 nan 4.420 nan 0.000 0.260 10 P C 0.148 177.484 177.300 0.060 0.000 1.172 10 P CA 0.719 63.850 63.100 0.052 0.000 0.760 10 P CB 0.418 32.156 31.700 0.064 0.000 0.773 11 A N 4.104 126.946 122.820 0.037 0.000 2.507 11 A HA 0.359 4.679 4.320 0.000 0.000 0.235 11 A C 0.676 178.261 177.584 0.002 0.000 1.070 11 A CA 0.275 52.317 52.037 0.008 0.000 0.768 11 A CB -0.221 18.776 19.000 -0.006 0.000 1.011 11 A HN 0.559 nan 8.150 nan 0.000 0.502 12 A N 2.584 125.329 122.820 -0.125 0.000 2.666 12 A HA 0.515 4.835 4.320 0.000 0.000 0.312 12 A C -0.028 177.328 177.584 -0.380 0.000 1.471 12 A CA -0.266 51.504 52.037 -0.445 0.000 1.134 12 A CB -0.695 17.881 19.000 -0.707 0.000 1.129 12 A HN 0.645 nan 8.150 nan 0.000 0.539 13 I N 3.128 123.628 120.570 -0.116 0.000 2.276 13 I HA 0.528 4.698 4.170 0.000 0.000 0.290 13 I C 0.921 177.081 176.117 0.071 0.000 1.109 13 I CA 0.423 61.710 61.300 -0.021 0.000 1.229 13 I CB 0.221 38.249 38.000 0.047 0.000 1.452 13 I HN 0.810 nan 8.210 nan 0.000 0.497 14 G N 7.243 116.027 108.800 -0.026 0.000 2.357 14 G HA2 0.020 3.980 3.960 0.000 0.000 0.289 14 G HA3 0.020 3.980 3.960 0.000 0.000 0.289 14 G C -2.949 171.972 174.900 0.035 0.000 1.302 14 G CA -0.792 44.362 45.100 0.089 0.000 0.936 14 G HN 0.296 nan 8.290 nan 0.000 0.513 15 P HA 0.373 nan 4.420 nan 0.000 0.220 15 P C -1.166 176.246 177.300 0.186 0.000 1.806 15 P CA 0.307 63.464 63.100 0.094 0.000 0.976 15 P CB -1.053 30.694 31.700 0.077 0.000 1.952 16 Y N -1.609 118.693 120.300 0.004 0.000 2.641 16 Y HA 0.716 5.266 4.550 0.001 0.000 0.333 16 Y C -1.861 174.049 175.900 0.016 0.000 1.174 16 Y CA -1.689 56.416 58.100 0.009 0.000 1.057 16 Y CB 0.503 38.968 38.460 0.009 0.000 1.322 16 Y HN 0.153 nan 8.280 nan 0.000 0.457 17 A N 2.120 124.978 122.820 0.065 0.000 2.337 17 A HA 0.462 4.782 4.320 0.000 0.000 0.331 17 A C 0.251 177.925 177.584 0.149 0.000 1.137 17 A CA -0.884 51.145 52.037 -0.012 0.000 0.807 17 A CB 1.615 20.632 19.000 0.029 0.000 1.250 17 A HN 0.978 nan 8.150 nan 0.000 0.468 18 Q N -0.029 119.824 119.800 0.089 0.000 2.135 18 Q HA 0.076 4.416 4.340 0.000 0.000 0.204 18 Q C 0.633 176.727 176.000 0.156 0.000 0.981 18 Q CA 1.671 57.569 55.803 0.158 0.000 0.856 18 Q CB -0.106 28.688 28.738 0.093 0.000 0.902 18 Q HN 0.915 nan 8.270 nan 0.000 0.425 19 A N -0.786 122.112 122.820 0.129 0.000 2.608 19 A HA 0.607 4.927 4.320 0.000 0.000 0.292 19 A C -1.597 176.073 177.584 0.143 0.000 1.066 19 A CA -0.678 51.447 52.037 0.147 0.000 0.676 19 A CB 1.697 20.771 19.000 0.124 0.000 1.277 19 A HN -0.051 nan 8.150 nan 0.000 0.413 20 V N 1.359 121.391 119.914 0.197 0.000 2.638 20 V HA 0.436 4.556 4.120 0.000 0.000 0.306 20 V C -0.487 175.763 176.094 0.259 0.000 1.052 20 V CA -0.703 61.712 62.300 0.191 0.000 0.885 20 V CB 2.060 33.983 31.823 0.167 0.000 0.999 20 V HN 0.826 nan 8.190 nan 0.000 0.424 21 K N 3.319 123.831 120.400 0.187 0.000 2.234 21 K HA 0.853 5.173 4.320 0.000 0.000 0.277 21 K C -0.456 176.268 176.600 0.207 0.000 1.038 21 K CA -0.251 56.147 56.287 0.185 0.000 0.888 21 K CB 1.847 34.410 32.500 0.106 0.000 1.091 21 K HN 0.872 nan 8.250 nan 0.000 0.467 22 A N 1.078 124.075 122.820 0.295 0.000 2.582 22 A HA 0.581 4.901 4.320 0.000 0.000 0.297 22 A C 0.311 178.102 177.584 0.344 0.000 1.059 22 A CA -0.163 52.039 52.037 0.276 0.000 0.705 22 A CB 1.235 20.382 19.000 0.244 0.000 1.279 22 A HN 0.745 nan 8.150 nan 0.000 0.404 23 G N 0.314 109.245 108.800 0.218 0.000 2.258 23 G HA2 0.181 4.141 3.960 0.000 0.000 0.274 23 G HA3 0.181 4.141 3.960 0.000 0.000 0.274 23 G C 1.775 176.736 174.900 0.103 0.000 1.021 23 G CA 1.741 46.967 45.100 0.209 0.000 0.798 23 G HN 3.000 nan 8.290 nan 0.000 0.507 24 G N -2.886 105.907 108.800 -0.011 0.000 2.175 24 G HA2 -0.146 3.814 3.960 0.000 0.000 0.244 24 G HA3 -0.146 3.814 3.960 0.000 0.000 0.244 24 G C 0.273 174.900 174.900 -0.455 0.000 0.982 24 G CA 0.567 45.514 45.100 -0.255 0.000 0.641 24 G HN 1.233 nan 8.290 nan 0.000 0.527 25 F N -0.951 118.988 119.950 -0.018 0.000 2.618 25 F HA 0.757 5.287 4.527 0.006 0.000 0.332 25 F C 0.262 175.959 175.800 -0.173 0.000 1.061 25 F CA -1.263 56.628 58.000 -0.182 0.000 0.974 25 F CB 2.257 40.986 39.000 -0.451 0.000 1.310 25 F HN -0.027 nan 8.300 nan 0.000 0.491 26 V N 1.910 121.795 119.914 -0.048 0.000 2.443 26 V HA 0.329 4.449 4.120 0.000 0.000 0.293 26 V C -1.097 174.904 176.094 -0.155 0.000 1.021 26 V CA -0.827 61.470 62.300 -0.005 0.000 0.848 26 V CB 1.206 33.050 31.823 0.035 0.000 0.998 26 V HN 0.453 nan 8.190 nan 0.000 0.424 27 F N 3.974 123.992 119.950 0.114 0.000 2.371 27 F HA 0.528 5.055 4.527 -0.000 0.000 0.363 27 F C 0.257 176.108 175.800 0.084 0.000 1.122 27 F CA -0.655 57.395 58.000 0.083 0.000 1.129 27 F CB 1.534 40.573 39.000 0.065 0.000 1.173 27 F HN 0.190 nan 8.300 nan 0.000 0.489 28 V N 3.089 123.118 119.914 0.192 0.000 2.427 28 V HA 0.285 4.405 4.120 0.000 0.000 0.286 28 V C 0.273 176.463 176.094 0.160 0.000 1.034 28 V CA -0.783 61.613 62.300 0.160 0.000 0.893 28 V CB 1.379 33.275 31.823 0.121 0.000 0.982 28 V HN 0.777 nan 8.190 nan 0.000 0.452 29 S N 2.844 118.638 115.700 0.157 0.000 2.576 29 S HA 0.276 4.746 4.470 0.000 0.000 0.272 29 S C 0.861 175.517 174.600 0.093 0.000 1.352 29 S CA 0.045 58.319 58.200 0.123 0.000 1.021 29 S CB 0.760 64.049 63.200 0.149 0.000 0.887 29 S HN 1.111 nan 8.310 nan 0.000 0.542 30 G N 2.008 110.839 108.800 0.053 0.000 2.298 30 G HA2 0.208 4.168 3.960 0.000 0.000 0.263 30 G HA3 0.208 4.168 3.960 0.000 0.000 0.263 30 G C -0.252 174.672 174.900 0.039 0.000 1.229 30 G CA -0.402 44.736 45.100 0.064 0.000 0.976 30 G HN 0.462 nan 8.290 nan 0.000 0.459 31 Q N 0.917 120.759 119.800 0.070 0.000 2.259 31 Q HA 0.475 4.815 4.340 0.000 0.000 0.249 31 Q C 0.644 176.672 176.000 0.046 0.000 0.914 31 Q CA -0.257 55.580 55.803 0.056 0.000 0.904 31 Q CB 2.069 30.844 28.738 0.061 0.000 1.213 31 Q HN 0.721 nan 8.270 nan 0.000 0.428 32 I N -1.325 119.262 120.570 0.028 0.000 3.170 32 I HA 0.574 4.745 4.170 0.000 0.000 0.312 32 I C -2.213 173.917 176.117 0.022 0.000 1.085 32 I CA -2.954 58.359 61.300 0.021 0.000 0.999 32 I CB 2.309 40.310 38.000 0.001 0.000 1.233 32 I HN 0.253 nan 8.210 nan 0.000 0.467 33 P HA 0.253 nan 4.420 nan 0.000 0.235 33 P C -0.863 176.447 177.300 0.017 0.000 1.765 33 P CA 0.324 63.436 63.100 0.019 0.000 1.034 33 P CB -0.056 31.658 31.700 0.023 0.000 1.984 34 L N 1.327 122.561 121.223 0.018 0.000 2.341 34 L HA 0.615 4.955 4.340 0.000 0.000 0.278 34 L C 0.586 177.468 176.870 0.020 0.000 1.005 34 L CA -0.962 53.890 54.840 0.020 0.000 0.818 34 L CB 2.074 44.149 42.059 0.026 0.000 1.259 34 L HN 0.112 nan 8.230 nan 0.000 0.418 35 A N 4.963 127.794 122.820 0.018 0.000 2.332 35 A HA 0.412 4.732 4.320 0.000 0.000 0.258 35 A C -1.866 175.730 177.584 0.019 0.000 1.087 35 A CA -1.106 50.941 52.037 0.017 0.000 0.802 35 A CB 0.031 19.040 19.000 0.015 0.000 1.042 35 A HN 0.642 nan 8.150 nan 0.000 0.489 36 P HA -0.170 nan 4.420 nan 0.000 0.218 36 P C 0.326 177.637 177.300 0.018 0.000 1.146 36 P CA 1.777 64.888 63.100 0.019 0.000 0.813 36 P CB -0.027 31.682 31.700 0.016 0.000 0.778 37 D N -2.364 118.046 120.400 0.015 0.000 2.349 37 D HA 0.098 4.738 4.640 0.000 0.000 0.224 37 D C 1.391 177.700 176.300 0.015 0.000 1.029 37 D CA 0.666 54.674 54.000 0.014 0.000 0.879 37 D CB -0.979 39.828 40.800 0.012 0.000 0.906 37 D HN 0.198 nan 8.370 nan 0.000 0.528 38 G N -0.794 108.018 108.800 0.019 0.000 2.175 38 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 38 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 38 G C 0.258 175.169 174.900 0.018 0.000 0.982 38 G CA 0.148 45.260 45.100 0.021 0.000 0.641 38 G HN 0.401 nan 8.290 nan 0.000 0.527 39 S N 0.263 115.973 115.700 0.016 0.000 2.523 39 S HA 0.576 5.046 4.470 0.000 0.000 0.275 39 S C 0.187 174.796 174.600 0.015 0.000 1.281 39 S CA -0.448 57.761 58.200 0.014 0.000 1.050 39 S CB 1.839 65.047 63.200 0.013 0.000 0.937 39 S HN 0.669 nan 8.310 nan 0.000 0.492 40 L N 4.886 126.117 121.223 0.013 0.000 2.367 40 L HA 0.343 4.683 4.340 0.000 0.000 0.275 40 L C -0.645 176.233 176.870 0.014 0.000 1.129 40 L CA 0.134 54.982 54.840 0.013 0.000 0.839 40 L CB 0.694 42.759 42.059 0.011 0.000 1.133 40 L HN 0.421 nan 8.230 nan 0.000 0.453 41 V N 6.145 126.068 119.914 0.015 0.000 2.364 41 V HA 0.333 4.453 4.120 0.000 0.000 0.272 41 V C 0.314 176.419 176.094 0.018 0.000 1.036 41 V CA -0.497 61.813 62.300 0.017 0.000 0.880 41 V CB 0.729 32.563 31.823 0.019 0.000 0.991 41 V HN 0.854 nan 8.190 nan 0.000 0.460 42 E N 2.865 123.076 120.200 0.018 0.000 2.518 42 E HA 0.852 5.202 4.350 0.000 0.000 0.248 42 E C 0.441 177.054 176.600 0.022 0.000 1.028 42 E CA -0.209 56.202 56.400 0.018 0.000 0.922 42 E CB 1.624 31.333 29.700 0.015 0.000 1.299 42 E HN 0.889 nan 8.360 nan 0.000 0.457 43 G N 0.791 109.604 108.800 0.022 0.000 2.466 43 G HA2 -0.129 3.831 3.960 0.000 0.000 0.316 43 G HA3 -0.129 3.831 3.960 0.000 0.000 0.316 43 G C -1.111 173.808 174.900 0.031 0.000 1.270 43 G CA -0.336 44.780 45.100 0.026 0.000 0.982 43 G HN 0.692 nan 8.290 nan 0.000 0.506 44 D N -0.866 119.555 120.400 0.036 0.000 2.384 44 D HA 0.433 5.073 4.640 0.000 0.000 0.244 44 D C 1.716 178.048 176.300 0.054 0.000 1.251 44 D CA -0.031 53.995 54.000 0.043 0.000 0.961 44 D CB 0.477 41.303 40.800 0.044 0.000 1.116 44 D HN 0.804 nan 8.370 nan 0.000 0.484 45 I N -0.272 120.337 120.570 0.066 0.000 2.335 45 I HA -0.221 3.949 4.170 0.000 0.000 0.251 45 I C 2.134 178.313 176.117 0.104 0.000 1.129 45 I CA 1.485 62.838 61.300 0.089 0.000 1.402 45 I CB -0.235 37.830 38.000 0.109 0.000 1.069 45 I HN 0.366 nan 8.210 nan 0.000 0.424 46 R N -0.549 120.003 120.500 0.086 0.000 2.066 46 R HA -0.093 4.247 4.340 0.000 0.000 0.232 46 R C 2.220 178.563 176.300 0.072 0.000 1.131 46 R CA 1.737 57.885 56.100 0.081 0.000 0.955 46 R CB -0.590 29.750 30.300 0.067 0.000 0.851 46 R HN 0.300 nan 8.270 nan 0.000 0.432 47 V N 1.387 121.337 119.914 0.060 0.000 2.358 47 V HA -0.230 3.890 4.120 0.000 0.000 0.246 47 V C 2.274 178.397 176.094 0.048 0.000 1.047 47 V CA 1.685 64.015 62.300 0.050 0.000 1.035 47 V CB -0.497 31.350 31.823 0.040 0.000 0.658 47 V HN 0.364 nan 8.190 nan 0.000 0.452 48 Q N -0.336 119.496 119.800 0.053 0.000 2.123 48 Q HA -0.148 4.193 4.340 0.000 0.000 0.199 48 Q C 2.362 178.398 176.000 0.060 0.000 0.966 48 Q CA 1.893 57.726 55.803 0.050 0.000 0.845 48 Q CB -0.379 28.388 28.738 0.050 0.000 0.907 48 Q HN 0.600 nan 8.270 nan 0.000 0.439 49 T N 1.151 115.761 114.554 0.093 0.000 2.821 49 T HA -0.176 4.175 4.350 0.000 0.000 0.267 49 T C 1.635 176.336 174.700 0.001 0.000 1.046 49 T CA 1.290 63.458 62.100 0.113 0.000 1.139 49 T CB -0.120 68.859 68.868 0.185 0.000 0.871 49 T HN 0.365 nan 8.240 nan 0.000 0.454 50 E N 0.754 120.959 120.200 0.009 0.000 2.085 50 E HA -0.234 4.116 4.350 0.000 0.000 0.194 50 E C 2.403 178.944 176.600 -0.098 0.000 0.994 50 E CA 1.072 57.457 56.400 -0.026 0.000 0.801 50 E CB 0.007 29.751 29.700 0.073 0.000 0.743 50 E HN 0.117 nan 8.360 nan 0.000 0.453 51 R N 0.580 121.059 120.500 -0.035 0.000 2.096 51 R HA -0.027 4.313 4.340 0.000 0.000 0.235 51 R C 0.821 177.084 176.300 -0.062 0.000 1.127 51 R CA 0.766 56.846 56.100 -0.033 0.000 0.968 51 R CB -0.636 29.664 30.300 0.000 0.000 0.861 51 R HN 0.013 nan 8.270 nan 0.000 0.440 55 N N 1.740 120.399 118.700 -0.069 0.000 2.142 55 N HA 0.000 4.740 4.740 0.000 0.000 0.186 55 N C 2.141 177.644 175.510 -0.010 0.000 1.023 55 N CA 0.988 54.026 53.050 -0.019 0.000 0.852 55 N CB -0.163 38.325 38.487 0.003 0.000 0.998 55 N HN 0.144 nan 8.380 nan 0.000 0.424 56 L N 1.143 122.348 121.223 -0.031 0.000 2.017 56 L HA -0.164 4.176 4.340 0.000 0.000 0.208 56 L C 2.488 179.351 176.870 -0.013 0.000 1.073 56 L CA 1.279 56.119 54.840 0.001 0.000 0.745 56 L CB -0.382 41.683 42.059 0.009 0.000 0.894 56 L HN 0.191 nan 8.230 nan 0.000 0.432 57 K N 0.253 120.616 120.400 -0.062 0.000 2.032 57 K HA -0.223 4.097 4.320 0.000 0.000 0.209 57 K C 2.121 178.718 176.600 -0.006 0.000 1.048 57 K CA 1.516 57.781 56.287 -0.038 0.000 0.927 57 K CB -0.127 32.360 32.500 -0.022 0.000 0.712 57 K HN 0.280 nan 8.250 nan 0.000 0.441 58 A N 0.550 123.369 122.820 -0.002 0.000 1.902 58 A HA -0.110 4.210 4.320 0.000 0.000 0.217 58 A C 2.227 179.822 177.584 0.019 0.000 1.181 58 A CA 1.728 53.771 52.037 0.010 0.000 0.623 58 A CB -0.579 18.427 19.000 0.011 0.000 0.818 58 A HN 0.192 nan 8.150 nan 0.000 0.443 59 V N -0.027 119.904 119.914 0.027 0.000 2.358 59 V HA -0.213 3.907 4.120 0.000 0.000 0.246 59 V C 2.531 178.650 176.094 0.042 0.000 1.047 59 V CA 1.749 64.074 62.300 0.041 0.000 1.035 59 V CB -0.771 31.087 31.823 0.059 0.000 0.658 59 V HN 0.548 nan 8.190 nan 0.000 0.452 60 L N -0.281 120.965 121.223 0.039 0.000 2.046 60 L HA -0.193 4.147 4.340 0.000 0.000 0.208 60 L C 2.591 179.478 176.870 0.028 0.000 1.077 60 L CA 1.696 56.560 54.840 0.040 0.000 0.747 60 L CB -0.579 41.505 42.059 0.042 0.000 0.896 60 L HN 0.378 nan 8.230 nan 0.000 0.432 61 E N 0.062 120.274 120.200 0.020 0.000 2.072 61 E HA -0.199 4.152 4.350 0.000 0.000 0.191 61 E C 2.264 178.874 176.600 0.016 0.000 0.985 61 E CA 1.097 57.505 56.400 0.014 0.000 0.801 61 E CB -0.171 29.534 29.700 0.009 0.000 0.750 61 E HN 0.492 nan 8.360 nan 0.000 0.452 62 A N 1.059 123.891 122.820 0.020 0.000 2.067 62 A HA 0.004 4.324 4.320 0.000 0.000 0.219 62 A C 2.173 179.772 177.584 0.024 0.000 1.158 62 A CA 1.326 53.375 52.037 0.020 0.000 0.661 62 A CB -0.240 18.773 19.000 0.022 0.000 0.801 62 A HN 0.253 nan 8.150 nan 0.000 0.452 63 A N -1.791 121.047 122.820 0.030 0.000 2.251 63 A HA 0.433 4.753 4.320 0.000 0.000 0.209 63 A C 1.677 179.276 177.584 0.025 0.000 1.187 63 A CA 1.052 53.110 52.037 0.034 0.000 0.823 63 A CB -0.812 18.216 19.000 0.047 0.000 0.846 63 A HN 1.793 nan 8.150 nan 0.000 0.486 64 G N -1.030 107.780 108.800 0.018 0.000 2.136 64 G HA2 -0.218 3.742 3.960 0.000 0.000 0.242 64 G HA3 -0.218 3.742 3.960 0.000 0.000 0.242 64 G C 0.416 175.321 174.900 0.009 0.000 0.989 64 G CA 0.801 45.907 45.100 0.011 0.000 0.682 64 G HN 1.002 nan 8.290 nan 0.000 0.522 65 S N -1.587 114.122 115.700 0.015 0.000 2.841 65 S HA 0.989 5.459 4.470 0.000 0.000 0.274 65 S C 0.460 175.071 174.600 0.018 0.000 1.044 65 S CA 0.693 58.903 58.200 0.016 0.000 0.952 65 S CB 1.739 64.954 63.200 0.026 0.000 1.331 65 S HN 1.963 nan 8.310 nan 0.000 0.610 66 G N -0.390 108.426 108.800 0.027 0.000 2.451 66 G HA2 0.374 4.334 3.960 0.000 0.000 0.292 66 G HA3 0.374 4.334 3.960 0.000 0.000 0.292 66 G C -0.073 174.852 174.900 0.042 0.000 1.427 66 G CA -0.596 44.516 45.100 0.021 0.000 0.792 66 G HN 0.617 nan 8.290 nan 0.000 0.498 67 L N 0.680 121.906 121.223 0.005 0.000 2.079 67 L HA -0.105 4.235 4.340 0.000 0.000 0.210 67 L C 3.134 180.088 176.870 0.140 0.000 1.081 67 L CA 2.154 56.997 54.840 0.005 0.000 0.752 67 L CB -0.311 41.598 42.059 -0.250 0.000 0.896 67 L HN 0.673 nan 8.230 nan 0.000 0.433 68 S N -0.709 115.034 115.700 0.071 0.000 2.507 68 S HA -0.081 4.389 4.470 0.000 0.000 0.235 68 S C 1.830 176.484 174.600 0.091 0.000 0.988 68 S CA 0.447 58.698 58.200 0.084 0.000 0.944 68 S CB -0.191 63.027 63.200 0.029 0.000 0.762 68 S HN 0.361 nan 8.310 nan 0.000 0.526 69 R N 0.867 121.421 120.500 0.089 0.000 2.334 69 R HA 0.337 4.677 4.340 0.000 0.000 0.216 69 R C -0.121 176.238 176.300 0.099 0.000 0.905 69 R CA -0.034 56.110 56.100 0.073 0.000 1.064 69 R CB -0.398 29.929 30.300 0.044 0.000 1.046 69 R HN 0.346 nan 8.270 nan 0.000 0.508 70 V N 2.643 122.648 119.914 0.152 0.000 2.529 70 V HA -0.033 4.088 4.120 0.000 0.000 0.292 70 V C 1.678 177.815 176.094 0.072 0.000 1.028 70 V CA 0.214 62.596 62.300 0.138 0.000 1.074 70 V CB 1.333 33.311 31.823 0.258 0.000 0.958 70 V HN 0.090 nan 8.190 nan 0.000 0.481 71 V N 1.489 121.431 119.914 0.046 0.000 3.621 71 V HA 0.356 4.477 4.120 0.000 0.000 0.263 71 V C 0.350 176.434 176.094 -0.016 0.000 1.272 71 V CA 0.449 62.769 62.300 0.033 0.000 1.080 71 V CB 0.052 31.923 31.823 0.080 0.000 0.816 71 V HN 0.842 nan 8.190 nan 0.000 0.451 72 Q N 1.223 120.995 119.800 -0.046 0.000 2.352 72 Q HA 0.521 4.861 4.340 0.000 0.000 0.270 72 Q C -1.374 174.587 176.000 -0.065 0.000 1.006 72 Q CA 0.050 55.815 55.803 -0.063 0.000 0.880 72 Q CB 2.606 31.301 28.738 -0.072 0.000 1.392 72 Q HN 0.605 nan 8.270 nan 0.000 0.401 73 T N -0.342 114.171 114.554 -0.069 0.000 2.893 73 T HA 0.683 5.033 4.350 0.000 0.000 0.291 73 T C -0.632 174.032 174.700 -0.061 0.000 1.028 73 T CA -0.588 61.492 62.100 -0.034 0.000 0.995 73 T CB 1.895 70.766 68.868 0.005 0.000 1.051 73 T HN 0.368 nan 8.240 nan 0.000 0.470 74 T N 2.090 116.607 114.554 -0.062 0.000 2.833 74 T HA 0.527 4.877 4.350 0.000 0.000 0.297 74 T C -0.483 174.037 174.700 -0.300 0.000 1.015 74 T CA -0.541 61.437 62.100 -0.204 0.000 0.963 74 T CB -0.014 68.783 68.868 -0.119 0.000 0.955 74 T HN 0.922 nan 8.240 nan 0.000 0.449 75 C N 3.944 122.963 119.300 -0.468 0.000 2.351 75 C HA 0.739 5.199 4.460 0.000 0.000 0.326 75 C C -0.434 174.101 174.990 -0.757 0.000 1.272 75 C CA -1.144 57.594 59.018 -0.466 0.000 1.650 75 C CB -0.723 26.808 27.740 -0.348 0.000 2.257 75 C HN 0.820 nan 8.230 nan 0.000 0.505 76 F N 2.731 122.516 119.950 -0.275 0.000 2.507 76 F HA 0.738 5.261 4.527 -0.006 0.000 0.325 76 F C 0.111 175.705 175.800 -0.344 0.000 1.116 76 F CA -0.635 57.213 58.000 -0.255 0.000 0.930 76 F CB 0.830 39.742 39.000 -0.147 0.000 1.146 76 F HN 0.252 nan 8.300 nan 0.000 0.447 77 L N 1.767 122.887 121.223 -0.172 0.000 2.323 77 L HA 0.683 5.023 4.340 0.000 0.000 0.265 77 L C 0.646 177.484 176.870 -0.052 0.000 1.012 77 L CA -0.888 53.819 54.840 -0.222 0.000 0.820 77 L CB 2.089 43.894 42.059 -0.423 0.000 1.334 77 L HN 0.778 nan 8.230 nan 0.000 0.427 78 A N -0.323 122.476 122.820 -0.035 0.000 2.220 78 A HA 0.145 4.465 4.320 0.000 0.000 0.211 78 A C 0.220 177.821 177.584 0.030 0.000 1.176 78 A CA 0.494 52.532 52.037 0.002 0.000 0.834 78 A CB -0.007 18.989 19.000 -0.007 0.000 0.868 78 A HN 0.741 nan 8.150 nan 0.000 0.488 82 D N 0.029 120.554 120.400 0.208 0.000 2.340 82 D HA 0.108 4.748 4.640 0.000 0.000 0.220 82 D C 1.405 177.834 176.300 0.214 0.000 1.039 82 D CA 0.072 54.169 54.000 0.163 0.000 0.866 82 D CB -0.114 40.735 40.800 0.081 0.000 0.913 82 D HN 0.023 nan 8.370 nan 0.000 0.523 83 F N 1.244 121.227 119.950 0.055 0.000 2.065 83 F HA -0.129 4.397 4.527 -0.002 0.000 0.298 83 F C -0.414 175.462 175.800 0.127 0.000 1.112 83 F CA 1.127 59.182 58.000 0.092 0.000 1.212 83 F CB -1.780 37.239 39.000 0.031 0.000 0.975 83 F HN 0.109 nan 8.300 nan 0.000 0.476 84 P HA -0.134 nan 4.420 nan 0.000 0.214 84 P C 1.844 179.222 177.300 0.130 0.000 1.163 84 P CA 2.203 65.400 63.100 0.160 0.000 0.889 84 P CB -0.422 31.348 31.700 0.116 0.000 0.790 85 G N -1.248 107.635 108.800 0.137 0.000 2.418 85 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 85 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 85 G C 1.448 176.426 174.900 0.129 0.000 1.158 85 G CA 0.362 45.532 45.100 0.116 0.000 0.771 85 G HN 0.232 nan 8.290 nan 0.000 0.545 86 F N 2.013 121.973 119.950 0.017 0.000 2.102 86 F HA -0.126 4.401 4.527 0.001 0.000 0.298 86 F C 2.507 178.329 175.800 0.036 0.000 1.105 86 F CA 1.770 59.767 58.000 -0.006 0.000 1.239 86 F CB -0.103 38.822 39.000 -0.125 0.000 0.991 86 F HN 0.038 nan 8.300 nan 0.000 0.474 87 N N 0.771 119.405 118.700 -0.111 0.000 2.149 87 N HA -0.244 4.496 4.740 0.000 0.000 0.188 87 N C 1.878 177.337 175.510 -0.085 0.000 1.019 87 N CA 1.605 54.541 53.050 -0.191 0.000 0.857 87 N CB -0.633 37.829 38.487 -0.042 0.000 0.997 87 N HN 0.601 nan 8.380 nan 0.000 0.426 88 E N 0.725 120.916 120.200 -0.016 0.000 2.051 88 E HA -0.126 4.225 4.350 0.000 0.000 0.192 88 E C 1.713 178.334 176.600 0.034 0.000 0.991 88 E CA 1.128 57.541 56.400 0.021 0.000 0.799 88 E CB 0.157 29.879 29.700 0.037 0.000 0.748 88 E HN 0.036 nan 8.360 nan 0.000 0.449 89 V N 0.435 120.362 119.914 0.021 0.000 2.453 89 V HA -0.219 3.901 4.120 0.000 0.000 0.247 89 V C 2.113 178.274 176.094 0.112 0.000 1.048 89 V CA 1.844 64.190 62.300 0.077 0.000 1.049 89 V CB -0.781 31.083 31.823 0.068 0.000 0.672 89 V HN 0.395 nan 8.190 nan 0.000 0.457 90 Y N 1.699 121.872 120.300 -0.212 0.000 2.151 90 Y HA -0.288 4.262 4.550 -0.000 0.000 0.284 90 Y C 2.379 178.324 175.900 0.074 0.000 1.166 90 Y CA 1.806 59.800 58.100 -0.176 0.000 1.163 90 Y CB -0.326 37.797 38.460 -0.563 0.000 0.974 90 Y HN 0.180 nan 8.280 nan 0.000 0.511 91 A N 0.041 122.988 122.820 0.212 0.000 2.172 91 A HA -0.086 4.235 4.320 0.000 0.000 0.216 91 A C 2.117 179.783 177.584 0.136 0.000 1.154 91 A CA 1.071 53.231 52.037 0.206 0.000 0.701 91 A CB -0.500 18.585 19.000 0.143 0.000 0.789 91 A HN 0.558 nan 8.150 nan 0.000 0.465 92 R N -2.287 118.259 120.500 0.076 0.000 2.161 92 R HA 0.019 4.359 4.340 0.000 0.000 0.213 92 R C 1.158 177.288 176.300 -0.283 0.000 1.055 92 R CA 1.188 57.239 56.100 -0.082 0.000 0.996 92 R CB -0.142 30.093 30.300 -0.108 0.000 0.901 92 R HN 0.672 nan 8.270 nan 0.000 0.456 93 Y N -1.320 118.867 120.300 -0.189 0.000 2.500 93 Y HA 0.199 4.749 4.550 0.001 0.000 0.284 93 Y C 0.383 175.997 175.900 -0.478 0.000 1.118 93 Y CA -0.043 57.830 58.100 -0.379 0.000 1.241 93 Y CB 0.450 38.572 38.460 -0.563 0.000 1.171 93 Y HN -0.196 nan 8.280 nan 0.000 0.540 94 F N 1.092 121.036 119.950 -0.011 0.000 2.415 94 F HA 0.430 4.958 4.527 0.002 0.000 0.348 94 F C 0.444 176.393 175.800 0.247 0.000 1.119 94 F CA -0.882 57.139 58.000 0.035 0.000 1.069 94 F CB 1.170 40.097 39.000 -0.122 0.000 1.124 94 F HN -0.235 nan 8.300 nan 0.000 0.472 95 T N 1.116 115.813 114.554 0.239 0.000 2.930 95 T HA 0.569 4.919 4.350 0.000 0.000 0.290 95 T C -2.963 171.476 174.700 -0.435 0.000 1.052 95 T CA -3.002 59.069 62.100 -0.047 0.000 1.017 95 T CB 1.873 70.707 68.868 -0.056 0.000 1.137 95 T HN 0.073 nan 8.240 nan 0.000 0.511 96 P HA 0.206 nan 4.420 nan 0.000 0.265 96 P C -2.094 175.049 177.300 -0.262 0.000 1.193 96 P CA -0.677 62.037 63.100 -0.642 0.000 0.765 96 P CB -0.364 31.052 31.700 -0.473 0.000 0.823 97 P HA 0.135 nan 4.420 nan 0.000 0.282 97 P C -0.857 176.401 177.300 -0.069 0.000 1.262 97 P CA -0.071 62.950 63.100 -0.133 0.000 0.773 97 P CB 0.463 32.140 31.700 -0.038 0.000 0.879 98 Y N 3.007 123.342 120.300 0.057 0.000 2.314 98 Y HA 0.234 4.784 4.550 0.000 0.000 0.334 98 Y C -1.195 174.709 175.900 0.006 0.000 1.266 98 Y CA -1.843 56.291 58.100 0.058 0.000 1.391 98 Y CB -0.290 38.217 38.460 0.078 0.000 1.306 98 Y HN 0.351 nan 8.280 nan 0.000 0.558 99 P HA 0.211 nan 4.420 nan 0.000 0.274 99 P C -1.167 176.139 177.300 0.010 0.000 1.256 99 P CA -0.520 62.578 63.100 -0.004 0.000 0.795 99 P CB 0.568 32.153 31.700 -0.193 0.000 1.038 100 A N 1.455 124.268 122.820 -0.011 0.000 2.351 100 A HA 0.527 4.847 4.320 0.000 0.000 0.257 100 A C 0.173 177.725 177.584 -0.053 0.000 1.087 100 A CA 0.077 52.103 52.037 -0.019 0.000 0.798 100 A CB -0.052 18.936 19.000 -0.019 0.000 1.033 100 A HN 0.586 nan 8.150 nan 0.000 0.488 101 R N 0.108 120.568 120.500 -0.068 0.000 2.668 101 R HA 0.621 4.962 4.340 0.000 0.000 0.272 101 R C -1.507 174.726 176.300 -0.111 0.000 1.019 101 R CA -0.261 55.776 56.100 -0.104 0.000 0.894 101 R CB 1.980 32.187 30.300 -0.156 0.000 1.228 101 R HN 1.090 nan 8.270 nan 0.000 0.460 102 A N 1.959 124.693 122.820 -0.143 0.000 2.359 102 A HA 0.653 4.973 4.320 0.000 0.000 0.303 102 A C -1.232 176.210 177.584 -0.236 0.000 1.066 102 A CA -0.521 51.423 52.037 -0.155 0.000 0.730 102 A CB 2.054 20.964 19.000 -0.150 0.000 1.211 102 A HN 0.589 nan 8.150 nan 0.000 0.439 103 T N 1.702 116.142 114.554 -0.191 0.000 2.886 103 T HA 0.704 5.054 4.350 0.000 0.000 0.292 103 T C -0.394 174.235 174.700 -0.119 0.000 1.012 103 T CA -0.306 61.641 62.100 -0.255 0.000 0.982 103 T CB 1.412 70.141 68.868 -0.232 0.000 1.018 103 T HN 1.712 nan 8.240 nan 0.000 0.451 104 V N -0.658 119.151 119.914 -0.174 0.000 3.188 104 V HA 1.040 5.160 4.120 0.000 0.000 0.305 104 V C -1.116 175.016 176.094 0.063 0.000 1.232 104 V CA -1.477 60.841 62.300 0.030 0.000 1.043 104 V CB 1.598 33.436 31.823 0.025 0.000 1.068 104 V HN 1.111 nan 8.190 nan 0.000 0.439 105 A N 1.758 124.677 122.820 0.164 0.000 2.330 105 A HA 0.976 5.296 4.320 0.000 0.000 0.327 105 A C -0.220 177.429 177.584 0.109 0.000 1.155 105 A CA -0.110 52.012 52.037 0.140 0.000 0.803 105 A CB 1.355 20.480 19.000 0.208 0.000 1.208 105 A HN 2.313 nan 8.150 nan 0.000 0.477 106 V N 0.579 120.545 119.914 0.086 0.000 3.155 106 V HA 0.555 4.675 4.120 0.000 0.000 0.313 106 V C 1.256 177.362 176.094 0.019 0.000 1.162 106 V CA -0.519 61.813 62.300 0.054 0.000 1.048 106 V CB 1.468 33.315 31.823 0.039 0.000 1.092 106 V HN 0.988 nan 8.190 nan 0.000 0.447 107 K N 0.638 121.038 120.400 -0.000 0.000 2.009 107 K HA 0.167 4.487 4.320 0.000 0.000 0.210 107 K C 0.602 177.191 176.600 -0.017 0.000 1.049 107 K CA 2.002 58.284 56.287 -0.008 0.000 0.929 107 K CB -0.175 32.316 32.500 -0.016 0.000 0.714 107 K HN 1.193 nan 8.250 nan 0.000 0.440 108 A N -0.305 122.493 122.820 -0.036 0.000 2.609 108 A HA 0.620 4.940 4.320 0.000 0.000 0.291 108 A C -1.523 176.017 177.584 -0.074 0.000 1.096 108 A CA -0.919 51.092 52.037 -0.044 0.000 0.684 108 A CB 1.179 20.155 19.000 -0.040 0.000 1.282 108 A HN 0.166 nan 8.150 nan 0.000 0.412 109 L N 0.136 121.317 121.223 -0.068 0.000 2.283 109 L HA 0.553 4.893 4.340 0.000 0.000 0.259 109 L C -2.401 174.423 176.870 -0.077 0.000 1.027 109 L CA -2.426 52.359 54.840 -0.092 0.000 0.828 109 L CB 2.111 44.127 42.059 -0.072 0.000 1.380 109 L HN 0.415 nan 8.230 nan 0.000 0.425 110 P HA 0.048 nan 4.420 nan 0.000 0.261 110 P C -0.445 176.829 177.300 -0.045 0.000 1.173 110 P CA 0.293 63.350 63.100 -0.071 0.000 0.760 110 P CB 0.271 31.920 31.700 -0.085 0.000 0.783 111 R N 2.410 122.889 120.500 -0.035 0.000 3.946 111 R HA -0.232 4.108 4.340 0.000 0.000 0.329 111 R C 1.097 177.387 176.300 -0.017 0.000 1.209 111 R CA 0.665 56.753 56.100 -0.021 0.000 0.909 111 R CB -2.695 27.597 30.300 -0.013 0.000 1.355 111 R HN 0.918 nan 8.270 nan 0.000 0.539 112 G N -0.287 108.499 108.800 -0.023 0.000 2.160 112 G HA2 -0.330 3.631 3.960 0.000 0.000 0.251 112 G HA3 -0.330 3.631 3.960 0.000 0.000 0.251 112 G C 0.347 175.240 174.900 -0.012 0.000 1.008 112 G CA 0.292 45.382 45.100 -0.017 0.000 0.724 112 G HN 0.808 nan 8.290 nan 0.000 0.514 113 V N -2.981 116.924 119.914 -0.015 0.000 3.319 113 V HA 0.567 4.687 4.120 0.000 0.000 0.303 113 V C 1.574 177.662 176.094 -0.010 0.000 1.094 113 V CA 0.369 62.664 62.300 -0.007 0.000 1.106 113 V CB 0.838 32.658 31.823 -0.005 0.000 1.099 113 V HN 0.231 nan 8.190 nan 0.000 0.476 114 R N 0.827 121.326 120.500 -0.002 0.000 2.240 114 R HA 0.425 4.765 4.340 0.000 0.000 0.203 114 R C 0.051 176.328 176.300 -0.038 0.000 1.011 114 R CA 0.868 56.962 56.100 -0.009 0.000 1.007 114 R CB 0.766 31.072 30.300 0.009 0.000 0.911 114 R HN 0.640 nan 8.270 nan 0.000 0.468 115 V N 0.168 120.067 119.914 -0.025 0.000 3.000 115 V HA 0.319 4.439 4.120 0.000 0.000 0.300 115 V C -2.017 174.078 176.094 0.002 0.000 1.251 115 V CA -0.780 61.489 62.300 -0.053 0.000 0.972 115 V CB 2.324 34.125 31.823 -0.036 0.000 1.065 115 V HN 0.107 nan 8.190 nan 0.000 0.431 116 E N 3.916 124.130 120.200 0.023 0.000 2.275 116 E HA 0.730 5.080 4.350 0.000 0.000 0.270 116 E C -2.184 174.507 176.600 0.153 0.000 0.882 116 E CA -0.554 55.899 56.400 0.088 0.000 0.758 116 E CB 2.407 32.152 29.700 0.075 0.000 1.195 116 E HN 0.605 nan 8.360 nan 0.000 0.419 117 V N 2.708 122.714 119.914 0.154 0.000 2.577 117 V HA 0.740 4.861 4.120 0.000 0.000 0.303 117 V C -0.314 175.878 176.094 0.163 0.000 1.042 117 V CA -0.549 61.856 62.300 0.176 0.000 0.872 117 V CB 1.312 33.289 31.823 0.257 0.000 0.998 117 V HN 0.792 nan 8.190 nan 0.000 0.423 118 A N 3.638 126.552 122.820 0.157 0.000 2.322 118 A HA 1.016 5.336 4.320 0.000 0.000 0.327 118 A C -0.227 177.426 177.584 0.115 0.000 1.134 118 A CA -0.219 51.903 52.037 0.141 0.000 0.831 118 A CB 1.713 20.809 19.000 0.161 0.000 1.288 118 A HN 1.715 nan 8.150 nan 0.000 0.472 119 C N -1.442 117.922 119.300 0.107 0.000 3.321 119 C HA 0.840 5.300 4.460 0.000 0.000 0.329 119 C C -1.298 173.711 174.990 0.032 0.000 1.394 119 C CA -0.651 58.408 59.018 0.068 0.000 1.291 119 C CB 0.731 28.529 27.740 0.095 0.000 1.606 119 C HN 0.889 nan 8.230 nan 0.000 0.463 120 V N 1.507 121.399 119.914 -0.038 0.000 2.638 120 V HA 0.878 4.998 4.120 0.000 0.000 0.306 120 V C 0.385 176.437 176.094 -0.071 0.000 1.052 120 V CA 0.484 62.681 62.300 -0.171 0.000 0.885 120 V CB 1.295 32.926 31.823 -0.320 0.000 0.999 120 V HN 1.583 nan 8.190 nan 0.000 0.424 121 A N 4.401 127.204 122.820 -0.028 0.000 2.485 121 A HA 0.927 5.247 4.320 0.000 0.000 0.292 121 A C -1.035 176.627 177.584 0.131 0.000 1.147 121 A CA -0.785 51.294 52.037 0.071 0.000 0.750 121 A CB 1.357 20.397 19.000 0.067 0.000 1.331 121 A HN 0.752 nan 8.150 nan 0.000 0.419 122 L N 1.223 122.497 121.223 0.086 0.000 2.397 122 L HA 0.489 4.829 4.340 0.000 0.000 0.271 122 L C 1.030 177.867 176.870 -0.054 0.000 1.148 122 L CA -0.259 54.557 54.840 -0.039 0.000 0.825 122 L CB 1.221 43.243 42.059 -0.062 0.000 1.117 122 L HN 0.887 nan 8.230 nan 0.000 0.456 123 A N 2.857 125.608 122.820 -0.115 0.000 2.280 123 A HA 0.522 4.842 4.320 0.000 0.000 0.268 123 A C 0.042 177.592 177.584 -0.056 0.000 1.111 123 A CA -0.135 51.865 52.037 -0.061 0.000 0.814 123 A CB 0.306 19.269 19.000 -0.062 0.000 1.093 123 A HN 0.893 nan 8.150 nan 0.000 0.498 124 E N 0.000 120.181 120.200 -0.031 0.000 2.725 124 E HA 0.000 4.350 4.350 0.000 0.000 0.291 124 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 124 E CB 0.000 29.676 29.700 -0.039 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440