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_E 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 0.000 176.643 176.600 0.072 0.000 1.382 2 E CA 0.000 56.437 56.400 0.062 0.000 0.976 2 E CB 0.000 29.736 29.700 0.059 0.000 0.812 3 A N 3.006 125.862 122.820 0.060 0.000 2.388 3 A HA 0.564 4.885 4.320 0.000 0.000 0.257 3 A C -0.263 177.359 177.584 0.063 0.000 1.095 3 A CA -0.373 51.704 52.037 0.066 0.000 0.791 3 A CB 0.920 19.951 19.000 0.052 0.000 1.029 3 A HN 0.325 nan 8.150 nan 0.000 0.489 4 V N 3.061 123.019 119.914 0.073 0.000 2.427 4 V HA 0.418 4.538 4.120 0.000 0.000 0.286 4 V C 0.038 176.166 176.094 0.058 0.000 1.034 4 V CA -0.333 62.006 62.300 0.065 0.000 0.893 4 V CB 1.208 33.076 31.823 0.075 0.000 0.982 4 V HN 0.903 nan 8.190 nan 0.000 0.452 5 K N 2.459 122.885 120.400 0.044 0.000 2.507 5 K HA 0.706 5.026 4.320 0.000 0.000 0.251 5 K C -0.874 175.744 176.600 0.030 0.000 0.943 5 K CA -0.529 55.779 56.287 0.036 0.000 0.794 5 K CB 2.354 34.869 32.500 0.025 0.000 1.188 5 K HN 0.701 nan 8.250 nan 0.000 0.428 6 T N 0.326 114.898 114.554 0.030 0.000 2.982 6 T HA 0.127 4.478 4.350 0.000 0.000 0.321 6 T C -0.600 174.114 174.700 0.022 0.000 1.229 6 T CA -0.697 61.418 62.100 0.025 0.000 1.044 6 T CB 1.104 69.989 68.868 0.028 0.000 1.184 6 T HN 0.693 nan 8.240 nan 0.000 0.477 7 D N 2.644 123.054 120.400 0.017 0.000 2.349 7 D HA 0.057 4.697 4.640 0.000 0.000 0.224 7 D C 1.315 177.625 176.300 0.017 0.000 1.029 7 D CA 0.158 54.167 54.000 0.015 0.000 0.879 7 D CB 0.052 40.859 40.800 0.011 0.000 0.906 7 D HN 0.474 nan 8.370 nan 0.000 0.528 8 R N -0.160 120.352 120.500 0.019 0.000 2.310 8 R HA 0.470 4.810 4.340 0.000 0.000 0.202 8 R C 0.116 176.430 176.300 0.023 0.000 0.933 8 R CA 0.241 56.353 56.100 0.019 0.000 1.054 8 R CB 0.457 30.768 30.300 0.018 0.000 0.985 8 R HN 0.189 nan 8.270 nan 0.000 0.489 9 A N 1.168 124.005 122.820 0.028 0.000 2.498 9 A HA 0.580 4.900 4.320 0.000 0.000 0.298 9 A C -2.724 174.882 177.584 0.036 0.000 1.075 9 A CA -1.947 50.111 52.037 0.035 0.000 0.714 9 A CB 1.475 20.502 19.000 0.045 0.000 1.299 9 A HN -0.162 nan 8.150 nan 0.000 0.407 10 P HA 0.341 nan 4.420 nan 0.000 0.269 10 P C -0.081 177.241 177.300 0.036 0.000 1.209 10 P CA 0.226 63.349 63.100 0.039 0.000 0.776 10 P CB 0.653 32.383 31.700 0.049 0.000 0.876 11 A N 2.716 125.543 122.820 0.012 0.000 2.386 11 A HA 0.493 4.813 4.320 0.000 0.000 0.248 11 A C 0.504 178.061 177.584 -0.044 0.000 1.082 11 A CA -0.065 51.962 52.037 -0.017 0.000 0.789 11 A CB -0.400 18.581 19.000 -0.031 0.000 1.025 11 A HN 0.611 nan 8.150 nan 0.000 0.490 12 A N 0.930 123.666 122.820 -0.141 0.000 2.520 12 A HA 0.391 4.711 4.320 0.000 0.000 0.235 12 A C 0.809 178.211 177.584 -0.303 0.000 1.065 12 A CA 0.471 52.278 52.037 -0.384 0.000 0.764 12 A CB -0.381 18.033 19.000 -0.978 0.000 1.002 12 A HN 1.494 nan 8.150 nan 0.000 0.502 13 I N -0.252 120.201 120.570 -0.194 0.000 3.889 13 I HA 0.566 4.736 4.170 0.000 0.000 0.332 13 I C 0.506 176.584 176.117 -0.066 0.000 1.493 13 I CA 0.157 61.418 61.300 -0.066 0.000 1.158 13 I CB -0.250 37.778 38.000 0.046 0.000 1.117 13 I HN 0.553 nan 8.210 nan 0.000 0.411 14 G N 1.669 110.297 108.800 -0.287 0.000 2.645 14 G HA2 0.449 4.409 3.960 0.000 0.000 0.292 14 G HA3 0.449 4.409 3.960 0.000 0.000 0.292 14 G C -3.045 171.681 174.900 -0.291 0.000 1.415 14 G CA -0.821 44.210 45.100 -0.115 0.000 0.785 14 G HN -0.062 nan 8.290 nan 0.000 0.483 15 P HA 0.223 nan 4.420 nan 0.000 0.235 15 P C -1.500 175.847 177.300 0.077 0.000 1.765 15 P CA 0.249 63.334 63.100 -0.025 0.000 1.034 15 P CB -0.962 30.752 31.700 0.023 0.000 1.984 16 Y N -1.296 119.009 120.300 0.008 0.000 2.581 16 Y HA 0.723 5.273 4.550 -0.000 0.000 0.337 16 Y C -1.184 174.728 175.900 0.021 0.000 1.108 16 Y CA -2.125 55.983 58.100 0.014 0.000 1.033 16 Y CB 0.502 38.972 38.460 0.016 0.000 1.318 16 Y HN 0.159 nan 8.280 nan 0.000 0.459 17 A N 2.361 125.327 122.820 0.244 0.000 2.316 17 A HA 0.344 4.664 4.320 0.000 0.000 0.284 17 A C 0.645 178.391 177.584 0.271 0.000 1.115 17 A CA -0.612 51.526 52.037 0.168 0.000 0.812 17 A CB 0.776 19.847 19.000 0.118 0.000 1.064 17 A HN 0.997 nan 8.150 nan 0.000 0.489 18 Q N 0.094 120.011 119.800 0.194 0.000 2.152 18 Q HA 0.037 4.377 4.340 0.000 0.000 0.206 18 Q C 0.610 176.713 176.000 0.170 0.000 0.985 18 Q CA 1.625 57.548 55.803 0.200 0.000 0.863 18 Q CB -0.167 28.648 28.738 0.128 0.000 0.904 18 Q HN 0.914 nan 8.270 nan 0.000 0.422 19 A N -0.859 122.051 122.820 0.150 0.000 2.608 19 A HA 0.596 4.916 4.320 0.000 0.000 0.292 19 A C -1.624 176.053 177.584 0.154 0.000 1.066 19 A CA -0.690 51.439 52.037 0.153 0.000 0.676 19 A CB 1.649 20.727 19.000 0.129 0.000 1.277 19 A HN -0.053 nan 8.150 nan 0.000 0.413 20 V N 1.547 121.582 119.914 0.201 0.000 2.638 20 V HA 0.437 4.557 4.120 0.000 0.000 0.306 20 V C -0.463 175.791 176.094 0.267 0.000 1.052 20 V CA -0.721 61.697 62.300 0.197 0.000 0.885 20 V CB 2.052 33.975 31.823 0.166 0.000 0.999 20 V HN 0.816 nan 8.190 nan 0.000 0.424 21 K N 3.264 123.781 120.400 0.195 0.000 2.211 21 K HA 0.863 5.183 4.320 0.000 0.000 0.275 21 K C -0.458 176.271 176.600 0.215 0.000 1.024 21 K CA -0.308 56.095 56.287 0.193 0.000 0.887 21 K CB 1.959 34.527 32.500 0.113 0.000 1.084 21 K HN 0.872 nan 8.250 nan 0.000 0.463 22 A N 0.805 123.804 122.820 0.298 0.000 2.582 22 A HA 0.555 4.876 4.320 0.000 0.000 0.297 22 A C 0.275 178.064 177.584 0.342 0.000 1.059 22 A CA -0.121 52.083 52.037 0.277 0.000 0.705 22 A CB 1.206 20.357 19.000 0.251 0.000 1.279 22 A HN 0.739 nan 8.150 nan 0.000 0.404 23 G N 0.285 109.218 108.800 0.221 0.000 2.258 23 G HA2 0.185 4.145 3.960 0.000 0.000 0.274 23 G HA3 0.185 4.145 3.960 0.000 0.000 0.274 23 G C 1.781 176.762 174.900 0.134 0.000 1.021 23 G CA 1.774 47.004 45.100 0.215 0.000 0.798 23 G HN 3.009 nan 8.290 nan 0.000 0.507 24 G N -2.936 105.874 108.800 0.017 0.000 2.175 24 G HA2 -0.136 3.825 3.960 0.000 0.000 0.244 24 G HA3 -0.136 3.825 3.960 0.000 0.000 0.244 24 G C 0.245 174.886 174.900 -0.431 0.000 0.982 24 G CA 0.533 45.501 45.100 -0.220 0.000 0.641 24 G HN 1.231 nan 8.290 nan 0.000 0.527 25 F N -0.994 118.940 119.950 -0.027 0.000 2.618 25 F HA 0.751 5.279 4.527 0.001 0.000 0.332 25 F C 0.222 175.911 175.800 -0.184 0.000 1.061 25 F CA -1.248 56.635 58.000 -0.195 0.000 0.974 25 F CB 2.314 41.024 39.000 -0.485 0.000 1.310 25 F HN -0.024 nan 8.300 nan 0.000 0.491 26 V N 2.024 121.907 119.914 -0.052 0.000 2.407 26 V HA 0.334 4.454 4.120 0.000 0.000 0.291 26 V C -1.075 174.927 176.094 -0.153 0.000 1.018 26 V CA -0.836 61.461 62.300 -0.005 0.000 0.842 26 V CB 1.229 33.073 31.823 0.034 0.000 0.996 26 V HN 0.455 nan 8.190 nan 0.000 0.426 27 F N 3.994 124.008 119.950 0.107 0.000 2.371 27 F HA 0.528 5.055 4.527 0.000 0.000 0.363 27 F C 0.252 176.092 175.800 0.066 0.000 1.122 27 F CA -0.639 57.402 58.000 0.070 0.000 1.129 27 F CB 1.519 40.548 39.000 0.048 0.000 1.173 27 F HN 0.187 nan 8.300 nan 0.000 0.489 28 V N 3.118 123.136 119.914 0.173 0.000 2.394 28 V HA 0.290 4.410 4.120 0.000 0.000 0.282 28 V C 0.238 176.397 176.094 0.109 0.000 1.031 28 V CA -0.803 61.577 62.300 0.133 0.000 0.881 28 V CB 1.398 33.281 31.823 0.101 0.000 0.982 28 V HN 0.778 nan 8.190 nan 0.000 0.451 29 S N 2.863 118.611 115.700 0.081 0.000 2.576 29 S HA 0.286 4.756 4.470 0.000 0.000 0.272 29 S C 0.853 175.438 174.600 -0.024 0.000 1.352 29 S CA 0.040 58.222 58.200 -0.029 0.000 1.021 29 S CB 0.762 63.889 63.200 -0.121 0.000 0.887 29 S HN 1.110 nan 8.310 nan 0.000 0.542 30 G N 1.796 110.543 108.800 -0.089 0.000 2.299 30 G HA2 0.225 4.185 3.960 0.000 0.000 0.256 30 G HA3 0.225 4.185 3.960 0.000 0.000 0.256 30 G C -0.334 174.569 174.900 0.006 0.000 1.259 30 G CA -0.383 44.714 45.100 -0.005 0.000 0.943 30 G HN 0.464 nan 8.290 nan 0.000 0.479 31 Q N 0.805 120.645 119.800 0.066 0.000 2.230 31 Q HA 0.499 4.839 4.340 0.000 0.000 0.253 31 Q C 0.570 176.618 176.000 0.081 0.000 0.919 31 Q CA -0.376 55.473 55.803 0.076 0.000 0.908 31 Q CB 2.192 30.973 28.738 0.073 0.000 1.245 31 Q HN 0.722 nan 8.270 nan 0.000 0.437 32 I N -1.860 118.756 120.570 0.077 0.000 3.067 32 I HA 0.555 4.725 4.170 0.000 0.000 0.312 32 I C -2.217 173.939 176.117 0.064 0.000 1.073 32 I CA -3.195 58.148 61.300 0.072 0.000 1.016 32 I CB 2.070 40.109 38.000 0.065 0.000 1.227 32 I HN 0.184 nan 8.210 nan 0.000 0.456 33 P HA 0.239 nan 4.420 nan 0.000 0.246 33 P C -0.869 176.457 177.300 0.044 0.000 1.675 33 P CA 0.490 63.621 63.100 0.051 0.000 0.908 33 P CB -0.350 31.383 31.700 0.054 0.000 1.890 34 L N 0.319 121.569 121.223 0.045 0.000 2.307 34 L HA 0.591 4.931 4.340 0.000 0.000 0.284 34 L C 0.774 177.665 176.870 0.035 0.000 1.023 34 L CA -1.081 53.784 54.840 0.041 0.000 0.810 34 L CB 1.554 43.641 42.059 0.047 0.000 1.231 34 L HN 0.063 nan 8.230 nan 0.000 0.423 35 A N 4.700 127.537 122.820 0.029 0.000 2.332 35 A HA 0.389 4.709 4.320 0.000 0.000 0.258 35 A C -1.767 175.831 177.584 0.025 0.000 1.087 35 A CA -1.132 50.920 52.037 0.025 0.000 0.802 35 A CB 0.036 19.049 19.000 0.022 0.000 1.042 35 A HN 0.625 nan 8.150 nan 0.000 0.489 36 P HA -0.188 nan 4.420 nan 0.000 0.218 36 P C 0.387 177.697 177.300 0.017 0.000 1.146 36 P CA 1.817 64.929 63.100 0.021 0.000 0.813 36 P CB -0.030 31.681 31.700 0.019 0.000 0.778 37 D N -2.302 118.107 120.400 0.016 0.000 2.363 37 D HA 0.068 4.708 4.640 0.000 0.000 0.226 37 D C 1.409 177.716 176.300 0.012 0.000 1.020 37 D CA 0.774 54.781 54.000 0.012 0.000 0.892 37 D CB -1.018 39.789 40.800 0.011 0.000 0.900 37 D HN 0.214 nan 8.370 nan 0.000 0.531 38 G N -0.807 108.002 108.800 0.015 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 0.294 175.204 174.900 0.017 0.000 0.982 38 G CA 0.212 45.321 45.100 0.015 0.000 0.641 38 G HN 0.616 nan 8.290 nan 0.000 0.527 39 S N 0.634 116.345 115.700 0.017 0.000 2.499 39 S HA 0.646 5.117 4.470 0.000 0.000 0.279 39 S C 0.573 175.186 174.600 0.022 0.000 1.219 39 S CA -0.733 57.477 58.200 0.017 0.000 1.062 39 S CB 0.714 63.923 63.200 0.015 0.000 0.978 39 S HN 0.602 nan 8.310 nan 0.000 0.489 40 L N 6.265 127.502 121.223 0.022 0.000 2.455 40 L HA 0.308 4.649 4.340 0.000 0.000 0.272 40 L C -0.555 176.330 176.870 0.026 0.000 1.174 40 L CA 0.298 55.154 54.840 0.026 0.000 0.869 40 L CB 0.960 43.034 42.059 0.025 0.000 1.130 40 L HN 0.501 nan 8.230 nan 0.000 0.474 41 V N 6.172 126.104 119.914 0.030 0.000 2.389 41 V HA 0.184 4.304 4.120 0.000 0.000 0.264 41 V C 0.508 176.621 176.094 0.032 0.000 1.049 41 V CA -0.758 61.560 62.300 0.030 0.000 0.932 41 V CB 0.793 32.636 31.823 0.033 0.000 1.011 41 V HN 0.686 nan 8.190 nan 0.000 0.475 42 E N 2.970 123.187 120.200 0.028 0.000 2.314 42 E HA 0.790 5.141 4.350 0.000 0.000 0.262 42 E C 0.541 177.159 176.600 0.030 0.000 1.093 42 E CA 0.334 56.751 56.400 0.028 0.000 0.908 42 E CB 1.921 31.635 29.700 0.023 0.000 1.091 42 E HN 0.912 nan 8.360 nan 0.000 0.425 43 G N 1.195 110.014 108.800 0.032 0.000 2.346 43 G HA2 0.022 3.982 3.960 0.000 0.000 0.294 43 G HA3 0.022 3.982 3.960 0.000 0.000 0.294 43 G C -1.192 173.731 174.900 0.039 0.000 1.294 43 G CA -0.329 44.791 45.100 0.033 0.000 0.962 43 G HN 0.538 nan 8.290 nan 0.000 0.508 44 D N -0.914 119.511 120.400 0.041 0.000 2.414 44 D HA 0.463 5.103 4.640 0.000 0.000 0.259 44 D C 1.737 178.075 176.300 0.062 0.000 1.269 44 D CA -0.241 53.788 54.000 0.048 0.000 1.028 44 D CB 0.581 41.408 40.800 0.044 0.000 1.093 44 D HN 0.608 nan 8.370 nan 0.000 0.545 45 I N -0.494 120.121 120.570 0.075 0.000 2.335 45 I HA -0.221 3.949 4.170 0.000 0.000 0.251 45 I C 2.104 178.289 176.117 0.113 0.000 1.129 45 I CA 1.501 62.865 61.300 0.106 0.000 1.402 45 I CB -0.229 37.848 38.000 0.127 0.000 1.069 45 I HN 0.338 nan 8.210 nan 0.000 0.424 46 R N -0.591 119.959 120.500 0.084 0.000 2.066 46 R HA -0.090 4.250 4.340 0.000 0.000 0.232 46 R C 2.225 178.567 176.300 0.069 0.000 1.131 46 R CA 1.743 57.886 56.100 0.073 0.000 0.955 46 R CB -0.586 29.744 30.300 0.051 0.000 0.851 46 R HN 0.295 nan 8.270 nan 0.000 0.432 47 V N 1.477 121.427 119.914 0.060 0.000 2.358 47 V HA -0.243 3.877 4.120 0.000 0.000 0.246 47 V C 2.303 178.432 176.094 0.058 0.000 1.047 47 V CA 1.724 64.056 62.300 0.054 0.000 1.035 47 V CB -0.543 31.306 31.823 0.044 0.000 0.658 47 V HN 0.368 nan 8.190 nan 0.000 0.452 48 Q N -0.250 119.590 119.800 0.067 0.000 2.079 48 Q HA -0.167 4.173 4.340 0.000 0.000 0.200 48 Q C 2.346 178.397 176.000 0.084 0.000 0.974 48 Q CA 1.976 57.822 55.803 0.071 0.000 0.840 48 Q CB -0.447 28.337 28.738 0.077 0.000 0.898 48 Q HN 0.611 nan 8.270 nan 0.000 0.430 49 T N 1.121 115.743 114.554 0.113 0.000 2.821 49 T HA -0.176 4.174 4.350 0.000 0.000 0.267 49 T C 1.648 176.362 174.700 0.022 0.000 1.046 49 T CA 1.307 63.485 62.100 0.130 0.000 1.139 49 T CB -0.132 68.850 68.868 0.189 0.000 0.871 49 T HN 0.373 nan 8.240 nan 0.000 0.454 50 E N 0.752 120.973 120.200 0.035 0.000 2.085 50 E HA -0.235 4.115 4.350 0.000 0.000 0.194 50 E C 2.404 178.985 176.600 -0.032 0.000 0.994 50 E CA 1.079 57.496 56.400 0.029 0.000 0.801 50 E CB 0.009 29.765 29.700 0.094 0.000 0.743 50 E HN 0.112 nan 8.360 nan 0.000 0.453 51 R N 0.549 121.050 120.500 0.002 0.000 2.092 51 R HA -0.005 4.335 4.340 0.000 0.000 0.231 51 R C 0.830 177.112 176.300 -0.029 0.000 1.119 51 R CA 0.638 56.738 56.100 -0.001 0.000 0.970 51 R CB -0.581 29.733 30.300 0.023 0.000 0.864 51 R HN 0.012 nan 8.270 nan 0.000 0.440 55 N N 1.767 120.439 118.700 -0.047 0.000 2.106 55 N HA -0.018 4.722 4.740 0.000 0.000 0.188 55 N C 2.148 177.656 175.510 -0.003 0.000 1.029 55 N CA 1.033 54.080 53.050 -0.005 0.000 0.848 55 N CB -0.211 38.287 38.487 0.018 0.000 1.007 55 N HN 0.137 nan 8.380 nan 0.000 0.423 56 L N 1.228 122.434 121.223 -0.027 0.000 2.012 56 L HA -0.181 4.159 4.340 0.000 0.000 0.210 56 L C 2.501 179.365 176.870 -0.010 0.000 1.073 56 L CA 1.341 56.178 54.840 -0.005 0.000 0.748 56 L CB -0.383 41.666 42.059 -0.015 0.000 0.891 56 L HN 0.201 nan 8.230 nan 0.000 0.431 57 K N 0.157 120.527 120.400 -0.049 0.000 2.032 57 K HA -0.236 4.084 4.320 0.000 0.000 0.209 57 K C 2.110 178.712 176.600 0.003 0.000 1.048 57 K CA 1.528 57.801 56.287 -0.024 0.000 0.927 57 K CB -0.133 32.363 32.500 -0.007 0.000 0.712 57 K HN 0.291 nan 8.250 nan 0.000 0.441 58 A N 0.642 123.466 122.820 0.007 0.000 1.877 58 A HA -0.125 4.195 4.320 0.000 0.000 0.216 58 A C 2.262 179.861 177.584 0.026 0.000 1.186 58 A CA 1.820 53.867 52.037 0.017 0.000 0.620 58 A CB -0.710 18.302 19.000 0.019 0.000 0.822 58 A HN 0.190 nan 8.150 nan 0.000 0.443 59 V N 0.019 119.953 119.914 0.033 0.000 2.343 59 V HA -0.251 3.869 4.120 0.000 0.000 0.247 59 V C 2.573 178.694 176.094 0.046 0.000 1.051 59 V CA 1.923 64.251 62.300 0.047 0.000 1.036 59 V CB -0.821 31.040 31.823 0.063 0.000 0.654 59 V HN 0.553 nan 8.190 nan 0.000 0.451 60 L N -0.295 120.953 121.223 0.041 0.000 2.046 60 L HA -0.212 4.129 4.340 0.000 0.000 0.208 60 L C 2.594 179.482 176.870 0.030 0.000 1.077 60 L CA 1.817 56.681 54.840 0.040 0.000 0.747 60 L CB -0.595 41.488 42.059 0.040 0.000 0.896 60 L HN 0.378 nan 8.230 nan 0.000 0.432 61 E N -0.171 120.042 120.200 0.023 0.000 2.150 61 E HA -0.164 4.186 4.350 0.000 0.000 0.193 61 E C 2.246 178.858 176.600 0.020 0.000 0.985 61 E CA 0.917 57.327 56.400 0.017 0.000 0.814 61 E CB -0.123 29.583 29.700 0.011 0.000 0.752 61 E HN 0.498 nan 8.360 nan 0.000 0.466 62 A N 1.239 124.074 122.820 0.025 0.000 2.015 62 A HA 0.014 4.334 4.320 0.000 0.000 0.219 62 A C 2.228 179.830 177.584 0.031 0.000 1.163 62 A CA 1.302 53.355 52.037 0.027 0.000 0.646 62 A CB -0.219 18.800 19.000 0.032 0.000 0.806 62 A HN 0.248 nan 8.150 nan 0.000 0.448 63 A N -1.823 121.019 122.820 0.035 0.000 2.251 63 A HA 0.425 4.745 4.320 0.000 0.000 0.209 63 A C 1.711 179.311 177.584 0.028 0.000 1.187 63 A CA 1.115 53.176 52.037 0.039 0.000 0.823 63 A CB -0.819 18.212 19.000 0.051 0.000 0.846 63 A HN 1.798 nan 8.150 nan 0.000 0.486 64 G N -1.136 107.676 108.800 0.021 0.000 2.141 64 G HA2 -0.228 3.732 3.960 0.000 0.000 0.242 64 G HA3 -0.228 3.732 3.960 0.000 0.000 0.242 64 G C 0.498 175.403 174.900 0.008 0.000 0.982 64 G CA 0.806 45.913 45.100 0.012 0.000 0.662 64 G HN 0.997 nan 8.290 nan 0.000 0.527 65 S N -1.328 114.381 115.700 0.014 0.000 2.702 65 S HA 0.971 5.441 4.470 0.000 0.000 0.272 65 S C 0.508 175.118 174.600 0.016 0.000 1.068 65 S CA 0.766 58.974 58.200 0.014 0.000 0.964 65 S CB 1.694 64.906 63.200 0.021 0.000 1.307 65 S HN 1.963 nan 8.310 nan 0.000 0.567 66 G N -0.501 108.315 108.800 0.025 0.000 2.451 66 G HA2 0.381 4.341 3.960 0.000 0.000 0.292 66 G HA3 0.381 4.341 3.960 0.000 0.000 0.292 66 G C -0.050 174.877 174.900 0.045 0.000 1.427 66 G CA -0.616 44.498 45.100 0.022 0.000 0.792 66 G HN 0.620 nan 8.290 nan 0.000 0.498 67 L N 0.660 121.896 121.223 0.021 0.000 2.079 67 L HA -0.120 4.221 4.340 0.000 0.000 0.210 67 L C 3.121 180.093 176.870 0.171 0.000 1.081 67 L CA 2.189 57.054 54.840 0.042 0.000 0.752 67 L CB -0.275 41.672 42.059 -0.186 0.000 0.896 67 L HN 0.674 nan 8.230 nan 0.000 0.433 68 S N -0.968 114.785 115.700 0.089 0.000 2.507 68 S HA -0.073 4.397 4.470 0.000 0.000 0.235 68 S C 1.844 176.497 174.600 0.087 0.000 0.988 68 S CA 0.424 58.682 58.200 0.096 0.000 0.944 68 S CB -0.175 63.043 63.200 0.031 0.000 0.762 68 S HN 0.332 nan 8.310 nan 0.000 0.526 69 R N 0.861 121.412 120.500 0.084 0.000 2.334 69 R HA 0.350 4.690 4.340 0.000 0.000 0.216 69 R C -0.187 176.163 176.300 0.084 0.000 0.905 69 R CA -0.046 56.090 56.100 0.061 0.000 1.064 69 R CB -0.256 30.064 30.300 0.033 0.000 1.046 69 R HN 0.344 nan 8.270 nan 0.000 0.508 70 V N 2.447 122.442 119.914 0.135 0.000 2.521 70 V HA -0.022 4.098 4.120 0.000 0.000 0.286 70 V C 1.644 177.775 176.094 0.062 0.000 1.034 70 V CA 0.177 62.551 62.300 0.124 0.000 1.045 70 V CB 1.393 33.353 31.823 0.229 0.000 0.974 70 V HN 0.080 nan 8.190 nan 0.000 0.480 71 V N 1.500 121.443 119.914 0.049 0.000 3.621 71 V HA 0.363 4.483 4.120 0.000 0.000 0.263 71 V C 0.326 176.420 176.094 0.000 0.000 1.272 71 V CA 0.450 62.771 62.300 0.035 0.000 1.080 71 V CB 0.070 31.944 31.823 0.085 0.000 0.816 71 V HN 0.845 nan 8.190 nan 0.000 0.451 72 Q N 1.238 121.031 119.800 -0.012 0.000 2.352 72 Q HA 0.514 4.854 4.340 0.000 0.000 0.270 72 Q C -1.374 174.626 176.000 0.000 0.000 1.006 72 Q CA 0.075 55.866 55.803 -0.021 0.000 0.880 72 Q CB 2.573 31.289 28.738 -0.037 0.000 1.392 72 Q HN 0.603 nan 8.270 nan 0.000 0.401 73 T N -0.288 114.272 114.554 0.010 0.000 2.893 73 T HA 0.695 5.045 4.350 0.000 0.000 0.291 73 T C -0.651 174.051 174.700 0.003 0.000 1.028 73 T CA -0.581 61.555 62.100 0.060 0.000 0.995 73 T CB 1.912 70.887 68.868 0.177 0.000 1.051 73 T HN 0.372 nan 8.240 nan 0.000 0.470 74 T N 2.103 116.651 114.554 -0.009 0.000 2.892 74 T HA 0.516 4.866 4.350 0.000 0.000 0.311 74 T C -0.458 174.087 174.700 -0.258 0.000 1.033 74 T CA -0.547 61.455 62.100 -0.163 0.000 0.991 74 T CB -0.084 68.743 68.868 -0.070 0.000 0.981 74 T HN 0.930 nan 8.240 nan 0.000 0.457 75 C N 3.843 122.889 119.300 -0.423 0.000 2.351 75 C HA 0.768 5.228 4.460 0.000 0.000 0.326 75 C C -0.410 174.155 174.990 -0.708 0.000 1.272 75 C CA -1.122 57.663 59.018 -0.388 0.000 1.650 75 C CB -0.712 26.894 27.740 -0.223 0.000 2.257 75 C HN 0.812 nan 8.230 nan 0.000 0.505 76 F N 2.398 122.251 119.950 -0.161 0.000 2.520 76 F HA 0.721 5.248 4.527 0.001 0.000 0.322 76 F C -0.002 175.681 175.800 -0.195 0.000 1.103 76 F CA -0.708 57.200 58.000 -0.154 0.000 0.926 76 F CB 0.909 39.855 39.000 -0.090 0.000 1.154 76 F HN 0.238 nan 8.300 nan 0.000 0.453 77 L N 2.188 123.402 121.223 -0.015 0.000 2.346 77 L HA 0.604 4.944 4.340 0.000 0.000 0.274 77 L C 0.761 177.636 176.870 0.009 0.000 1.007 77 L CA -0.819 53.989 54.840 -0.053 0.000 0.818 77 L CB 2.080 44.075 42.059 -0.107 0.000 1.284 77 L HN 0.839 nan 8.230 nan 0.000 0.424 78 A N 0.781 123.607 122.820 0.012 0.000 2.072 78 A HA 0.020 4.340 4.320 0.000 0.000 0.216 78 A C 0.516 178.106 177.584 0.009 0.000 1.156 78 A CA 0.924 52.969 52.037 0.012 0.000 0.701 78 A CB -0.092 18.916 19.000 0.013 0.000 0.816 78 A HN 0.773 nan 8.150 nan 0.000 0.458 82 D N 0.526 120.994 120.400 0.114 0.000 2.349 82 D HA 0.038 4.679 4.640 0.000 0.000 0.224 82 D C 1.468 177.888 176.300 0.201 0.000 1.029 82 D CA -0.001 54.077 54.000 0.131 0.000 0.879 82 D CB -0.131 40.733 40.800 0.107 0.000 0.906 82 D HN 0.024 nan 8.370 nan 0.000 0.528 83 F N 2.349 122.330 119.950 0.052 0.000 2.063 83 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 83 F C -0.927 174.957 175.800 0.140 0.000 1.109 83 F CA 1.263 59.313 58.000 0.084 0.000 1.212 83 F CB -1.283 37.731 39.000 0.024 0.000 0.973 83 F HN 0.008 nan 8.300 nan 0.000 0.480 84 P HA -0.116 nan 4.420 nan 0.000 0.215 84 P C 1.790 179.045 177.300 -0.074 0.000 1.157 84 P CA 2.397 65.444 63.100 -0.089 0.000 0.868 84 P CB -0.540 31.174 31.700 0.023 0.000 0.788 85 G N -1.175 107.636 108.800 0.018 0.000 2.402 85 G HA2 -0.276 3.685 3.960 0.000 0.000 0.216 85 G HA3 -0.276 3.685 3.960 0.000 0.000 0.216 85 G C 1.429 176.356 174.900 0.044 0.000 1.162 85 G CA 0.349 45.469 45.100 0.034 0.000 0.777 85 G HN 0.227 nan 8.290 nan 0.000 0.539 86 F N 2.160 122.074 119.950 -0.061 0.000 2.069 86 F HA -0.146 4.382 4.527 0.001 0.000 0.298 86 F C 2.508 178.268 175.800 -0.067 0.000 1.113 86 F CA 1.926 59.903 58.000 -0.039 0.000 1.214 86 F CB -0.187 38.794 39.000 -0.033 0.000 0.978 86 F HN 0.046 nan 8.300 nan 0.000 0.474 87 N N 0.681 119.163 118.700 -0.363 0.000 2.149 87 N HA -0.250 4.490 4.740 0.000 0.000 0.188 87 N C 1.906 177.268 175.510 -0.247 0.000 1.019 87 N CA 1.643 54.418 53.050 -0.459 0.000 0.857 87 N CB -0.610 37.561 38.487 -0.527 0.000 0.997 87 N HN 0.597 nan 8.380 nan 0.000 0.426 88 E N 0.844 120.945 120.200 -0.165 0.000 2.051 88 E HA -0.129 4.221 4.350 0.000 0.000 0.192 88 E C 1.852 178.429 176.600 -0.038 0.000 0.991 88 E CA 1.079 57.431 56.400 -0.079 0.000 0.799 88 E CB 0.189 29.859 29.700 -0.050 0.000 0.748 88 E HN 0.026 nan 8.360 nan 0.000 0.449 89 V N 0.450 120.339 119.914 -0.042 0.000 2.307 89 V HA -0.240 3.880 4.120 0.000 0.000 0.245 89 V C 2.136 178.281 176.094 0.086 0.000 1.045 89 V CA 1.983 64.304 62.300 0.035 0.000 1.024 89 V CB -0.796 31.049 31.823 0.037 0.000 0.651 89 V HN 0.409 nan 8.190 nan 0.000 0.449 90 Y N 1.602 121.749 120.300 -0.255 0.000 2.114 90 Y HA -0.337 4.213 4.550 0.000 0.000 0.282 90 Y C 2.414 178.367 175.900 0.088 0.000 1.165 90 Y CA 1.964 59.940 58.100 -0.207 0.000 1.148 90 Y CB -0.427 37.654 38.460 -0.633 0.000 0.972 90 Y HN 0.173 nan 8.280 nan 0.000 0.504 91 A N 0.465 123.415 122.820 0.216 0.000 2.019 91 A HA -0.205 4.115 4.320 0.000 0.000 0.219 91 A C 2.172 179.833 177.584 0.128 0.000 1.164 91 A CA 1.687 53.841 52.037 0.195 0.000 0.644 91 A CB -0.601 18.445 19.000 0.078 0.000 0.805 91 A HN 0.597 nan 8.150 nan 0.000 0.449 92 R N -2.078 118.451 120.500 0.047 0.000 2.189 92 R HA -0.094 4.246 4.340 0.000 0.000 0.223 92 R C 1.144 177.246 176.300 -0.330 0.000 1.092 92 R CA 1.396 57.419 56.100 -0.128 0.000 0.989 92 R CB -0.294 29.883 30.300 -0.206 0.000 0.876 92 R HN 0.692 nan 8.270 nan 0.000 0.457 93 Y N -1.277 118.865 120.300 -0.264 0.000 2.478 93 Y HA 0.208 4.759 4.550 0.001 0.000 0.261 93 Y C 0.304 175.783 175.900 -0.701 0.000 1.127 93 Y CA -0.009 57.778 58.100 -0.522 0.000 1.288 93 Y CB 0.451 38.462 38.460 -0.749 0.000 1.084 93 Y HN -0.168 nan 8.280 nan 0.000 0.530 94 F N -1.299 118.675 119.950 0.041 0.000 2.598 94 F HA 0.658 5.185 4.527 -0.000 0.000 0.327 94 F C 0.107 175.959 175.800 0.086 0.000 1.057 94 F CA -0.881 57.164 58.000 0.075 0.000 0.957 94 F CB 1.956 41.066 39.000 0.184 0.000 1.278 94 F HN -0.465 nan 8.300 nan 0.000 0.484 95 T N 0.829 115.423 114.554 0.067 0.000 2.889 95 T HA 0.343 4.693 4.350 0.000 0.000 0.315 95 T C -2.929 171.387 174.700 -0.639 0.000 1.291 95 T CA -1.415 60.525 62.100 -0.268 0.000 1.028 95 T CB 2.211 71.009 68.868 -0.116 0.000 1.235 95 T HN 0.087 nan 8.240 nan 0.000 0.491 96 P HA 0.139 nan 4.420 nan 0.000 0.264 96 P C -2.211 174.924 177.300 -0.275 0.000 1.183 96 P CA -0.675 62.059 63.100 -0.609 0.000 0.763 96 P CB -0.247 31.253 31.700 -0.335 0.000 0.807 97 P HA 0.145 nan 4.420 nan 0.000 0.281 97 P C -0.927 176.283 177.300 -0.149 0.000 1.252 97 P CA -0.093 62.919 63.100 -0.146 0.000 0.778 97 P CB 0.498 32.170 31.700 -0.047 0.000 0.895 98 Y N 2.894 123.203 120.300 0.015 0.000 2.314 98 Y HA 0.268 4.818 4.550 0.001 0.000 0.334 98 Y C -1.258 174.592 175.900 -0.083 0.000 1.266 98 Y CA -1.730 56.354 58.100 -0.027 0.000 1.391 98 Y CB -0.353 38.104 38.460 -0.004 0.000 1.306 98 Y HN 0.348 nan 8.280 nan 0.000 0.558 99 P HA 0.209 nan 4.420 nan 0.000 0.274 99 P C -1.079 176.209 177.300 -0.021 0.000 1.237 99 P CA -0.473 62.583 63.100 -0.075 0.000 0.793 99 P CB 0.599 32.152 31.700 -0.246 0.000 0.977 100 A N 2.037 124.849 122.820 -0.015 0.000 2.386 100 A HA 0.492 4.812 4.320 0.000 0.000 0.248 100 A C 0.244 177.810 177.584 -0.031 0.000 1.082 100 A CA 0.185 52.214 52.037 -0.013 0.000 0.789 100 A CB -0.071 18.922 19.000 -0.012 0.000 1.025 100 A HN 0.615 nan 8.150 nan 0.000 0.490 101 R N -0.176 120.298 120.500 -0.043 0.000 2.680 101 R HA 0.613 4.954 4.340 0.000 0.000 0.269 101 R C -1.601 174.650 176.300 -0.082 0.000 1.026 101 R CA -0.184 55.878 56.100 -0.064 0.000 0.889 101 R CB 1.936 32.179 30.300 -0.095 0.000 1.241 101 R HN 1.164 nan 8.270 nan 0.000 0.463 102 A N 1.875 124.625 122.820 -0.117 0.000 2.381 102 A HA 0.605 4.925 4.320 0.000 0.000 0.299 102 A C -1.312 176.133 177.584 -0.232 0.000 1.049 102 A CA -0.540 51.405 52.037 -0.153 0.000 0.715 102 A CB 2.029 20.937 19.000 -0.154 0.000 1.222 102 A HN 0.568 nan 8.150 nan 0.000 0.428 103 T N 1.851 116.278 114.554 -0.212 0.000 2.841 103 T HA 0.626 4.977 4.350 0.000 0.000 0.285 103 T C -0.695 173.844 174.700 -0.268 0.000 0.991 103 T CA -0.378 61.567 62.100 -0.259 0.000 0.966 103 T CB 1.301 70.117 68.868 -0.087 0.000 0.962 103 T HN 0.628 nan 8.240 nan 0.000 0.438 104 V N 1.632 121.370 119.914 -0.293 0.000 2.925 104 V HA 0.843 4.963 4.120 0.000 0.000 0.311 104 V C -0.304 175.743 176.094 -0.078 0.000 1.104 104 V CA -1.279 60.921 62.300 -0.166 0.000 0.954 104 V CB 2.151 33.925 31.823 -0.082 0.000 1.022 104 V HN 1.053 nan 8.190 nan 0.000 0.427 105 A N 2.981 125.765 122.820 -0.061 0.000 2.289 105 A HA 0.813 5.133 4.320 0.000 0.000 0.298 105 A C -0.184 177.414 177.584 0.024 0.000 1.208 105 A CA -0.322 51.702 52.037 -0.022 0.000 0.845 105 A CB 0.827 19.798 19.000 -0.049 0.000 1.125 105 A HN 1.374 nan 8.150 nan 0.000 0.517 106 V N 1.180 121.126 119.914 0.052 0.000 3.234 106 V HA 0.553 4.674 4.120 0.000 0.000 0.317 106 V C 1.256 177.349 176.094 -0.001 0.000 1.147 106 V CA -0.356 61.963 62.300 0.033 0.000 1.037 106 V CB 1.284 33.124 31.823 0.027 0.000 1.148 106 V HN 0.928 nan 8.190 nan 0.000 0.455 107 K N 0.325 120.714 120.400 -0.018 0.000 2.031 107 K HA 0.431 4.752 4.320 0.000 0.000 0.205 107 K C 0.557 177.143 176.600 -0.023 0.000 1.049 107 K CA 1.377 57.652 56.287 -0.020 0.000 0.939 107 K CB 0.009 32.495 32.500 -0.024 0.000 0.717 107 K HN 1.139 nan 8.250 nan 0.000 0.438 108 A N 0.229 123.026 122.820 -0.039 0.000 2.594 108 A HA 0.577 4.897 4.320 0.000 0.000 0.295 108 A C -1.531 176.016 177.584 -0.061 0.000 1.071 108 A CA -0.896 51.118 52.037 -0.038 0.000 0.685 108 A CB 1.116 20.096 19.000 -0.032 0.000 1.285 108 A HN 0.152 nan 8.150 nan 0.000 0.405 109 L N 0.814 122.010 121.223 -0.044 0.000 2.303 109 L HA 0.546 4.886 4.340 0.000 0.000 0.266 109 L C -2.321 174.529 176.870 -0.034 0.000 1.011 109 L CA -2.443 52.364 54.840 -0.055 0.000 0.818 109 L CB 2.044 44.088 42.059 -0.025 0.000 1.326 109 L HN 0.429 nan 8.230 nan 0.000 0.435 110 P HA 0.043 nan 4.420 nan 0.000 0.262 110 P C -0.488 176.818 177.300 0.010 0.000 1.182 110 P CA 0.207 63.304 63.100 -0.004 0.000 0.761 110 P CB 0.265 31.972 31.700 0.013 0.000 0.795 111 R N 2.617 123.124 120.500 0.011 0.000 3.627 111 R HA -0.223 4.117 4.340 0.000 0.000 0.281 111 R C 1.062 177.370 176.300 0.013 0.000 1.140 111 R CA 0.612 56.721 56.100 0.014 0.000 0.761 111 R CB -2.541 27.772 30.300 0.023 0.000 1.181 111 R HN 0.946 nan 8.270 nan 0.000 0.472 112 G N -0.471 108.334 108.800 0.007 0.000 2.225 112 G HA2 -0.338 3.622 3.960 0.000 0.000 0.267 112 G HA3 -0.338 3.622 3.960 0.000 0.000 0.267 112 G C 0.385 175.294 174.900 0.015 0.000 1.024 112 G CA 0.329 45.433 45.100 0.008 0.000 0.784 112 G HN 0.754 nan 8.290 nan 0.000 0.507 113 V N -3.433 116.493 119.914 0.019 0.000 3.264 113 V HA 0.580 4.700 4.120 0.000 0.000 0.304 113 V C 1.551 177.664 176.094 0.031 0.000 1.086 113 V CA 0.211 62.529 62.300 0.030 0.000 1.090 113 V CB 0.877 32.723 31.823 0.038 0.000 1.112 113 V HN 0.221 nan 8.190 nan 0.000 0.472 114 R N 0.485 121.010 120.500 0.042 0.000 2.210 114 R HA 0.433 4.773 4.340 0.000 0.000 0.203 114 R C 0.035 176.361 176.300 0.043 0.000 1.010 114 R CA 0.829 56.955 56.100 0.043 0.000 1.008 114 R CB 0.875 31.208 30.300 0.055 0.000 0.923 114 R HN 0.622 nan 8.270 nan 0.000 0.469 115 V N 0.322 120.271 119.914 0.059 0.000 2.969 115 V HA 0.352 4.472 4.120 0.000 0.000 0.304 115 V C -1.967 174.182 176.094 0.091 0.000 1.192 115 V CA -0.753 61.583 62.300 0.061 0.000 0.962 115 V CB 2.354 34.243 31.823 0.111 0.000 1.045 115 V HN 0.098 nan 8.190 nan 0.000 0.428 116 E N 3.825 124.094 120.200 0.115 0.000 2.275 116 E HA 0.724 5.074 4.350 0.000 0.000 0.270 116 E C -2.182 174.543 176.600 0.209 0.000 0.882 116 E CA -0.546 55.946 56.400 0.153 0.000 0.758 116 E CB 2.417 32.199 29.700 0.136 0.000 1.195 116 E HN 0.605 nan 8.360 nan 0.000 0.419 117 V N 2.630 122.659 119.914 0.193 0.000 2.577 117 V HA 0.739 4.859 4.120 0.000 0.000 0.303 117 V C -0.412 175.784 176.094 0.171 0.000 1.042 117 V CA -0.540 61.886 62.300 0.209 0.000 0.872 117 V CB 1.376 33.372 31.823 0.288 0.000 0.998 117 V HN 0.786 nan 8.190 nan 0.000 0.423 118 A N 3.644 126.562 122.820 0.163 0.000 2.350 118 A HA 1.019 5.340 4.320 0.000 0.000 0.318 118 A C -0.265 177.392 177.584 0.122 0.000 1.132 118 A CA -0.229 51.886 52.037 0.130 0.000 0.811 118 A CB 1.763 20.840 19.000 0.129 0.000 1.313 118 A HN 1.697 nan 8.150 nan 0.000 0.454 119 C N -1.378 117.985 119.300 0.106 0.000 3.320 119 C HA 0.860 5.320 4.460 0.000 0.000 0.335 119 C C -1.259 173.756 174.990 0.042 0.000 1.430 119 C CA -0.660 58.408 59.018 0.084 0.000 1.271 119 C CB 0.760 28.568 27.740 0.113 0.000 1.609 119 C HN 0.886 nan 8.230 nan 0.000 0.457 120 V N 1.418 121.324 119.914 -0.014 0.000 2.638 120 V HA 0.878 4.998 4.120 0.000 0.000 0.306 120 V C 0.347 176.413 176.094 -0.047 0.000 1.052 120 V CA 0.446 62.663 62.300 -0.139 0.000 0.885 120 V CB 1.324 32.985 31.823 -0.270 0.000 0.999 120 V HN 1.581 nan 8.190 nan 0.000 0.424 121 A N 4.322 127.133 122.820 -0.016 0.000 2.479 121 A HA 0.915 5.235 4.320 0.000 0.000 0.296 121 A C -1.018 176.637 177.584 0.118 0.000 1.121 121 A CA -0.774 51.305 52.037 0.070 0.000 0.743 121 A CB 1.352 20.387 19.000 0.059 0.000 1.323 121 A HN 0.761 nan 8.150 nan 0.000 0.415 122 L N 1.112 122.373 121.223 0.062 0.000 2.426 122 L HA 0.324 4.664 4.340 0.000 0.000 0.271 122 L C 1.679 178.501 176.870 -0.081 0.000 1.169 122 L CA 0.047 54.834 54.840 -0.089 0.000 0.836 122 L CB 1.274 43.268 42.059 -0.107 0.000 1.112 122 L HN 0.960 nan 8.230 nan 0.000 0.465 123 A N 2.540 125.277 122.820 -0.138 0.000 1.929 123 A HA -0.033 4.287 4.320 0.000 0.000 0.216 123 A C 0.835 178.384 177.584 -0.058 0.000 1.176 123 A CA 0.977 52.973 52.037 -0.069 0.000 0.628 123 A CB -0.097 18.864 19.000 -0.065 0.000 0.816 123 A HN 0.756 nan 8.150 nan 0.000 0.444 124 E N 0.000 120.149 120.200 -0.086 0.000 2.725 124 E HA 0.000 4.350 4.350 0.000 0.000 0.291 124 E CA 0.000 56.364 56.400 -0.061 0.000 0.976 124 E CB 0.000 29.660 29.700 -0.066 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440