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 3o1k_1_C DATA FIRST_RESID 12 DATA SEQUENCE SMDKVFIEQL EVITTIGVYD WEQQIKQKLV LDLEMAHDNR AAGKSDDVAD DATA SEQUENCE ALDYAQVSQA VLEHIEQGRF LLVERVAEEV AELIMTRFAV PWLRIRLTKP DATA SEQUENCE GAVPQAKGVG VIIERAR 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.534 174.600 -0.111 0.000 1.055 12 S CA 0.000 58.131 58.200 -0.115 0.000 1.107 12 S CB 0.000 63.144 63.200 -0.094 0.000 0.593 13 M N 0.706 120.212 119.600 -0.157 0.000 2.245 13 M HA 0.428 4.907 4.480 -0.000 0.000 0.344 13 M C -0.815 175.447 176.300 -0.063 0.000 1.170 13 M CA 0.258 55.490 55.300 -0.113 0.000 1.135 13 M CB -0.223 32.293 32.600 -0.141 0.000 1.574 13 M HN 0.439 nan 8.290 nan 0.000 0.452 14 D N 3.408 123.804 120.400 -0.006 0.000 2.478 14 D HA 0.201 4.841 4.640 -0.000 0.000 0.234 14 D C -0.470 175.892 176.300 0.103 0.000 1.154 14 D CA 0.641 54.671 54.000 0.049 0.000 0.874 14 D CB 0.570 41.409 40.800 0.065 0.000 1.198 14 D HN 0.495 nan 8.370 nan 0.000 0.455 15 K N 0.080 120.567 120.400 0.145 0.000 2.443 15 K HA 0.652 4.972 4.320 -0.000 0.000 0.251 15 K C -1.144 175.590 176.600 0.222 0.000 0.972 15 K CA -1.005 55.410 56.287 0.214 0.000 0.833 15 K CB 2.381 35.029 32.500 0.248 0.000 1.317 15 K HN 0.046 nan 8.250 nan 0.000 0.441 16 V N 2.765 122.801 119.914 0.203 0.000 2.513 16 V HA 0.552 4.672 4.120 -0.000 0.000 0.299 16 V C -0.946 175.239 176.094 0.151 0.000 1.035 16 V CA -0.719 61.644 62.300 0.105 0.000 0.889 16 V CB 0.705 32.543 31.823 0.024 0.000 0.988 16 V HN 0.699 nan 8.190 nan 0.000 0.440 17 F N 3.574 123.527 119.950 0.005 0.000 2.563 17 F HA 0.866 5.392 4.527 -0.000 0.000 0.316 17 F C -0.916 174.837 175.800 -0.079 0.000 1.076 17 F CA -1.334 56.654 58.000 -0.020 0.000 0.921 17 F CB 1.465 40.461 39.000 -0.006 0.000 1.209 17 F HN 0.247 nan 8.300 nan 0.000 0.462 18 I N 2.153 122.786 120.570 0.105 0.000 2.410 18 I HA 0.292 4.462 4.170 -0.000 0.000 0.286 18 I C -0.769 175.436 176.117 0.147 0.000 1.009 18 I CA -0.570 60.733 61.300 0.005 0.000 1.111 18 I CB 1.863 39.829 38.000 -0.056 0.000 1.262 18 I HN 0.754 nan 8.210 nan 0.000 0.443 19 E N 6.713 127.024 120.200 0.186 0.000 2.146 19 E HA 0.241 4.591 4.350 -0.000 0.000 0.282 19 E C -0.706 175.926 176.600 0.053 0.000 0.989 19 E CA -0.326 56.161 56.400 0.146 0.000 0.799 19 E CB 0.769 30.589 29.700 0.201 0.000 1.088 19 E HN 0.529 nan 8.360 nan 0.000 0.397 20 Q N 1.960 121.777 119.800 0.028 0.000 2.453 20 Q HA -0.218 4.122 4.340 -0.000 0.000 0.330 20 Q C -0.737 175.264 176.000 0.003 0.000 1.417 20 Q CA 0.088 55.897 55.803 0.010 0.000 0.902 20 Q CB -0.995 27.748 28.738 0.009 0.000 1.154 20 Q HN 0.456 nan 8.270 nan 0.000 0.395 21 L N 1.564 122.786 121.223 -0.001 0.000 2.369 21 L HA 0.141 4.481 4.340 -0.000 0.000 0.279 21 L C 0.208 177.075 176.870 -0.005 0.000 1.108 21 L CA 0.800 55.635 54.840 -0.007 0.000 0.852 21 L CB 0.664 42.715 42.059 -0.013 0.000 1.169 21 L HN 0.096 nan 8.230 nan 0.000 0.452 22 E N 5.021 125.221 120.200 -0.000 0.000 2.166 22 E HA 0.608 4.958 4.350 -0.000 0.000 0.275 22 E C -1.095 175.510 176.600 0.009 0.000 0.941 22 E CA -0.797 55.605 56.400 0.004 0.000 0.784 22 E CB 2.086 31.790 29.700 0.006 0.000 1.115 22 E HN 0.495 nan 8.360 nan 0.000 0.399 23 V N -0.112 119.808 119.914 0.011 0.000 2.925 23 V HA 0.541 4.661 4.120 -0.000 0.000 0.311 23 V C -0.697 175.414 176.094 0.028 0.000 1.104 23 V CA -1.120 61.193 62.300 0.022 0.000 0.954 23 V CB 1.837 33.675 31.823 0.024 0.000 1.022 23 V HN 0.479 nan 8.190 nan 0.000 0.427 24 I N 2.660 123.252 120.570 0.037 0.000 2.404 24 I HA 0.813 4.983 4.170 -0.000 0.000 0.293 24 I C 0.234 176.387 176.117 0.060 0.000 0.992 24 I CA 0.218 61.544 61.300 0.043 0.000 1.149 24 I CB 1.270 39.293 38.000 0.039 0.000 1.315 24 I HN 1.087 nan 8.210 nan 0.000 0.446 25 T N 3.593 118.191 114.554 0.073 0.000 2.711 25 T HA 0.411 4.761 4.350 -0.000 0.000 0.302 25 T C -0.849 173.915 174.700 0.106 0.000 1.373 25 T CA -0.234 61.928 62.100 0.104 0.000 1.000 25 T CB 1.616 70.576 68.868 0.152 0.000 1.483 25 T HN 0.522 nan 8.240 nan 0.000 0.499 26 T N 2.291 116.919 114.554 0.123 0.000 2.728 26 T HA 0.668 5.018 4.350 -0.000 0.000 0.296 26 T C -0.763 174.026 174.700 0.150 0.000 0.940 26 T CA -0.155 62.008 62.100 0.106 0.000 1.013 26 T CB 0.028 68.934 68.868 0.063 0.000 0.912 26 T HN 0.513 nan 8.240 nan 0.000 0.484 27 I N 2.308 122.949 120.570 0.119 0.000 2.644 27 I HA 0.706 4.876 4.170 -0.000 0.000 0.291 27 I C -0.480 175.680 176.117 0.071 0.000 1.180 27 I CA 0.430 61.803 61.300 0.123 0.000 1.040 27 I CB 1.502 39.566 38.000 0.106 0.000 1.255 27 I HN 0.848 nan 8.210 nan 0.000 0.422 28 G N 4.312 113.140 108.800 0.045 0.000 2.307 28 G HA2 0.167 4.127 3.960 -0.000 0.000 0.348 28 G HA3 0.167 4.127 3.960 -0.000 0.000 0.348 28 G C -0.337 174.513 174.900 -0.083 0.000 1.603 28 G CA -0.285 44.812 45.100 -0.005 0.000 0.961 28 G HN 1.294 nan 8.290 nan 0.000 0.686 29 V N 1.053 120.866 119.914 -0.169 0.000 2.667 29 V HA 0.167 4.287 4.120 -0.000 0.000 0.252 29 V C 1.052 176.871 176.094 -0.458 0.000 1.065 29 V CA 1.294 63.403 62.300 -0.319 0.000 1.083 29 V CB -0.903 30.665 31.823 -0.426 0.000 0.692 29 V HN 0.578 nan 8.190 nan 0.000 0.468 30 Y N 1.189 121.207 120.300 -0.469 0.000 2.346 30 Y HA 0.267 4.817 4.550 -0.000 0.000 0.330 30 Y C 1.459 177.091 175.900 -0.447 0.000 1.178 30 Y CA 0.048 57.731 58.100 -0.696 0.000 1.331 30 Y CB 0.451 37.870 38.460 -1.736 0.000 1.253 30 Y HN 0.147 nan 8.280 nan 0.000 0.529 31 D N 1.737 122.074 120.400 -0.105 0.000 2.263 31 D HA -0.181 4.459 4.640 -0.000 0.000 0.208 31 D C 1.773 178.136 176.300 0.105 0.000 0.971 31 D CA 1.129 55.132 54.000 0.004 0.000 0.867 31 D CB -0.325 40.500 40.800 0.043 0.000 0.929 31 D HN 0.844 nan 8.370 nan 0.000 0.492 32 W N 1.949 123.313 121.300 0.107 0.000 2.363 32 W HA -0.047 4.613 4.660 -0.000 0.000 0.296 32 W C 1.538 178.094 176.519 0.063 0.000 1.212 32 W CA 0.886 58.269 57.345 0.064 0.000 1.260 32 W CB -0.847 28.631 29.460 0.030 0.000 1.131 32 W HN -0.076 nan 8.180 nan 0.000 0.530 33 E N 0.181 120.396 120.200 0.026 0.000 2.274 33 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 33 E C 2.137 178.778 176.600 0.068 0.000 0.996 33 E CA 0.891 57.343 56.400 0.085 0.000 0.840 33 E CB -0.282 29.399 29.700 -0.032 0.000 0.772 33 E HN 0.364 nan 8.360 nan 0.000 0.491 34 Q N 0.249 120.070 119.800 0.035 0.000 2.369 34 Q HA -0.079 4.261 4.340 -0.000 0.000 0.206 34 Q C 1.681 177.712 176.000 0.053 0.000 0.963 34 Q CA 0.828 56.650 55.803 0.031 0.000 0.894 34 Q CB 0.240 28.980 28.738 0.003 0.000 0.965 34 Q HN 0.317 nan 8.270 nan 0.000 0.475 35 Q N 0.063 119.915 119.800 0.086 0.000 2.408 35 Q HA 0.182 4.522 4.340 -0.000 0.000 0.205 35 Q C 1.176 177.223 176.000 0.079 0.000 0.919 35 Q CA 0.190 56.041 55.803 0.080 0.000 0.932 35 Q CB 0.619 29.415 28.738 0.097 0.000 1.058 35 Q HN 0.446 nan 8.270 nan 0.000 0.517 36 I N -3.058 117.570 120.570 0.097 0.000 2.957 36 I HA 0.526 4.696 4.170 -0.000 0.000 0.310 36 I C -0.457 175.708 176.117 0.081 0.000 1.063 36 I CA -1.313 60.040 61.300 0.088 0.000 1.033 36 I CB 1.690 39.755 38.000 0.108 0.000 1.230 36 I HN -0.420 nan 8.210 nan 0.000 0.447 37 K N 2.840 123.281 120.400 0.068 0.000 2.138 37 K HA 0.563 4.883 4.320 -0.000 0.000 0.263 37 K C -1.013 175.626 176.600 0.065 0.000 0.965 37 K CA -0.482 55.843 56.287 0.064 0.000 0.868 37 K CB 1.877 34.408 32.500 0.051 0.000 1.083 37 K HN 0.714 nan 8.250 nan 0.000 0.443 38 Q N 0.850 120.689 119.800 0.066 0.000 2.456 38 Q HA 0.346 4.686 4.340 -0.000 0.000 0.283 38 Q C -0.985 175.044 176.000 0.048 0.000 1.084 38 Q CA -0.942 54.897 55.803 0.060 0.000 0.801 38 Q CB 3.054 31.833 28.738 0.070 0.000 1.434 38 Q HN 0.332 nan 8.270 nan 0.000 0.419 39 K N 1.605 122.028 120.400 0.038 0.000 2.205 39 K HA 0.509 4.829 4.320 -0.000 0.000 0.279 39 K C -1.234 175.379 176.600 0.021 0.000 1.027 39 K CA -0.139 56.165 56.287 0.028 0.000 0.932 39 K CB 0.555 33.069 32.500 0.023 0.000 1.032 39 K HN 0.449 nan 8.250 nan 0.000 0.466 40 L N 3.417 124.646 121.223 0.011 0.000 2.341 40 L HA 0.581 4.921 4.340 -0.000 0.000 0.267 40 L C -1.033 175.833 176.870 -0.007 0.000 1.009 40 L CA -1.380 53.458 54.840 -0.004 0.000 0.819 40 L CB 2.194 44.239 42.059 -0.023 0.000 1.323 40 L HN 0.326 nan 8.230 nan 0.000 0.425 41 V N 2.908 122.814 119.914 -0.012 0.000 2.531 41 V HA 0.502 4.621 4.120 -0.000 0.000 0.301 41 V C -0.630 175.452 176.094 -0.020 0.000 1.034 41 V CA -0.459 61.834 62.300 -0.011 0.000 0.865 41 V CB 2.099 33.919 31.823 -0.006 0.000 0.995 41 V HN 0.406 nan 8.190 nan 0.000 0.424 42 L N 4.208 125.419 121.223 -0.020 0.000 2.346 42 L HA 0.653 4.993 4.340 -0.000 0.000 0.276 42 L C -0.493 176.369 176.870 -0.014 0.000 1.006 42 L CA -0.106 54.718 54.840 -0.027 0.000 0.817 42 L CB 1.941 43.980 42.059 -0.034 0.000 1.272 42 L HN 0.562 nan 8.230 nan 0.000 0.421 43 D N 4.224 124.615 120.400 -0.014 0.000 2.375 43 D HA 0.627 5.267 4.640 -0.000 0.000 0.247 43 D C -0.820 175.478 176.300 -0.003 0.000 1.061 43 D CA -0.169 53.833 54.000 0.004 0.000 0.834 43 D CB 2.460 43.259 40.800 -0.001 0.000 1.247 43 D HN 0.241 nan 8.370 nan 0.000 0.489 44 L N 1.443 122.681 121.223 0.024 0.000 2.409 44 L HA 0.423 4.763 4.340 -0.000 0.000 0.272 44 L C -0.129 176.786 176.870 0.076 0.000 0.980 44 L CA -0.624 54.221 54.840 0.008 0.000 0.826 44 L CB 2.399 44.447 42.059 -0.018 0.000 1.268 44 L HN 0.141 nan 8.230 nan 0.000 0.407 45 E N 3.634 123.866 120.200 0.053 0.000 2.224 45 E HA 0.631 4.981 4.350 -0.000 0.000 0.265 45 E C -1.326 175.352 176.600 0.130 0.000 0.878 45 E CA -0.487 56.012 56.400 0.165 0.000 0.759 45 E CB 2.234 32.067 29.700 0.221 0.000 1.164 45 E HN 0.473 nan 8.360 nan 0.000 0.414 46 M N 2.273 122.004 119.600 0.217 0.000 2.326 46 M HA 0.484 4.964 4.480 -0.000 0.000 0.306 46 M C -0.616 175.892 176.300 0.347 0.000 1.054 46 M CA -0.752 54.673 55.300 0.208 0.000 0.922 46 M CB 2.119 34.778 32.600 0.099 0.000 1.632 46 M HN 0.517 nan 8.290 nan 0.000 0.436 47 A N 2.155 125.252 122.820 0.463 0.000 2.440 47 A HA 0.469 4.788 4.320 -0.000 0.000 0.251 47 A C -0.897 176.873 177.584 0.310 0.000 1.089 47 A CA 0.350 52.615 52.037 0.381 0.000 0.779 47 A CB -0.121 19.118 19.000 0.398 0.000 1.022 47 A HN 0.914 nan 8.150 nan 0.000 0.492 48 H N 0.930 120.074 119.070 0.123 0.000 3.163 48 H HA 0.253 4.809 4.556 -0.000 0.000 0.322 48 H C -1.413 173.953 175.328 0.062 0.000 1.047 48 H CA -0.527 55.573 56.048 0.088 0.000 1.418 48 H CB 0.965 30.777 29.762 0.082 0.000 2.016 48 H HN 0.687 nan 8.280 nan 0.000 0.454 49 D N 2.563 122.822 120.400 -0.234 0.000 2.401 49 D HA -0.059 4.581 4.640 -0.000 0.000 0.254 49 D C 0.612 176.892 176.300 -0.033 0.000 1.192 49 D CA 0.516 54.445 54.000 -0.117 0.000 0.885 49 D CB 0.709 41.422 40.800 -0.145 0.000 1.147 49 D HN 0.732 nan 8.370 nan 0.000 0.478 50 N N 3.456 122.197 118.700 0.069 0.000 2.353 50 N HA 0.010 4.750 4.740 -0.000 0.000 0.185 50 N C 1.188 176.738 175.510 0.066 0.000 1.098 50 N CA -0.108 53.012 53.050 0.117 0.000 0.872 50 N CB 0.295 38.843 38.487 0.103 0.000 0.970 50 N HN 0.332 nan 8.380 nan 0.000 0.467 51 R N 0.463 120.981 120.500 0.030 0.000 2.075 51 R HA -0.005 4.335 4.340 -0.000 0.000 0.232 51 R C 2.272 178.585 176.300 0.022 0.000 1.126 51 R CA 1.419 57.531 56.100 0.020 0.000 0.963 51 R CB -0.153 30.150 30.300 0.004 0.000 0.858 51 R HN 0.131 nan 8.270 nan 0.000 0.435 52 A N 1.379 124.211 122.820 0.020 0.000 1.845 52 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 52 A C 2.390 179.994 177.584 0.033 0.000 1.195 52 A CA 1.658 53.708 52.037 0.021 0.000 0.616 52 A CB -0.920 18.091 19.000 0.018 0.000 0.832 52 A HN 0.376 nan 8.150 nan 0.000 0.443 53 A N -0.626 122.226 122.820 0.054 0.000 1.978 53 A HA 0.091 4.411 4.320 -0.000 0.000 0.220 53 A C 2.323 179.930 177.584 0.039 0.000 1.170 53 A CA 1.942 54.010 52.037 0.052 0.000 0.636 53 A CB -1.307 17.738 19.000 0.075 0.000 0.810 53 A HN 0.802 nan 8.150 nan 0.000 0.448 54 G N -0.724 108.101 108.800 0.041 0.000 2.443 54 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.219 54 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.219 54 G C 1.618 176.532 174.900 0.024 0.000 1.131 54 G CA 0.938 46.058 45.100 0.033 0.000 0.775 54 G HN 0.424 nan 8.290 nan 0.000 0.547 55 K N 0.946 121.358 120.400 0.021 0.000 2.202 55 K HA 0.043 4.363 4.320 -0.000 0.000 0.201 55 K C 2.907 179.515 176.600 0.014 0.000 1.051 55 K CA 1.185 57.481 56.287 0.016 0.000 0.977 55 K CB -0.290 32.218 32.500 0.013 0.000 0.792 55 K HN 0.439 nan 8.250 nan 0.000 0.469 56 S N 0.659 116.369 115.700 0.016 0.000 2.414 56 S HA -0.093 4.377 4.470 -0.000 0.000 0.227 56 S C 0.553 175.160 174.600 0.012 0.000 1.022 56 S CA 0.852 59.060 58.200 0.014 0.000 0.958 56 S CB -0.109 63.101 63.200 0.016 0.000 0.797 56 S HN 0.247 nan 8.310 nan 0.000 0.493 57 D N 1.097 121.505 120.400 0.013 0.000 2.981 57 D HA -0.136 4.504 4.640 -0.000 0.000 0.223 57 D C -0.968 175.334 176.300 0.004 0.000 1.151 57 D CA 1.193 55.199 54.000 0.009 0.000 0.827 57 D CB -1.470 39.334 40.800 0.008 0.000 1.101 57 D HN 0.609 nan 8.370 nan 0.000 0.426 58 D N -0.464 119.940 120.400 0.006 0.000 2.471 58 D HA 0.244 4.884 4.640 -0.000 0.000 0.245 58 D C 1.242 177.541 176.300 -0.002 0.000 1.116 58 D CA -0.557 53.444 54.000 0.002 0.000 0.853 58 D CB 1.658 42.462 40.800 0.007 0.000 1.123 58 D HN -0.058 nan 8.370 nan 0.000 0.540 59 V N 4.630 124.533 119.914 -0.018 0.000 2.546 59 V HA -0.269 3.851 4.120 -0.000 0.000 0.254 59 V C 2.032 178.113 176.094 -0.021 0.000 1.076 59 V CA 2.819 65.096 62.300 -0.039 0.000 1.087 59 V CB -0.497 31.289 31.823 -0.061 0.000 0.674 59 V HN 0.691 nan 8.190 nan 0.000 0.470 60 A N -0.673 122.146 122.820 -0.001 0.000 1.972 60 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 60 A C 1.875 179.486 177.584 0.044 0.000 1.169 60 A CA 1.873 53.920 52.037 0.016 0.000 0.635 60 A CB -0.551 18.458 19.000 0.015 0.000 0.810 60 A HN 0.641 nan 8.150 nan 0.000 0.446 61 D N -0.311 120.119 120.400 0.050 0.000 2.355 61 D HA 0.280 4.920 4.640 -0.000 0.000 0.218 61 D C 0.755 177.163 176.300 0.179 0.000 1.004 61 D CA 0.923 54.979 54.000 0.093 0.000 0.880 61 D CB 0.040 40.879 40.800 0.066 0.000 0.911 61 D HN 0.460 nan 8.370 nan 0.000 0.528 62 A N 0.281 123.150 122.820 0.082 0.000 2.299 62 A HA 0.534 4.854 4.320 -0.000 0.000 0.332 62 A C -0.561 176.895 177.584 -0.212 0.000 1.131 62 A CA -0.576 51.445 52.037 -0.028 0.000 0.844 62 A CB 1.148 20.096 19.000 -0.087 0.000 1.251 62 A HN 0.110 nan 8.150 nan 0.000 0.486 63 L N 0.615 121.493 121.223 -0.574 0.000 2.305 63 L HA 0.401 4.741 4.340 -0.000 0.000 0.281 63 L C -0.429 176.246 176.870 -0.326 0.000 1.085 63 L CA -0.035 54.517 54.840 -0.480 0.000 0.813 63 L CB 1.029 42.722 42.059 -0.610 0.000 1.157 63 L HN 0.656 nan 8.230 nan 0.000 0.436 64 D N 2.989 123.236 120.400 -0.254 0.000 2.468 64 D HA 0.055 4.695 4.640 -0.000 0.000 0.218 64 D C 0.733 176.831 176.300 -0.337 0.000 1.155 64 D CA -0.248 53.554 54.000 -0.331 0.000 0.924 64 D CB 0.263 40.949 40.800 -0.191 0.000 1.029 64 D HN 0.480 nan 8.370 nan 0.000 0.515 65 Y N 2.555 122.727 120.300 -0.213 0.000 2.315 65 Y HA -0.096 4.454 4.550 -0.000 0.000 0.288 65 Y C 1.912 177.700 175.900 -0.187 0.000 1.154 65 Y CA 1.004 58.967 58.100 -0.228 0.000 1.229 65 Y CB -1.072 37.262 38.460 -0.211 0.000 0.980 65 Y HN 0.277 nan 8.280 nan 0.000 0.540 66 A N 0.580 123.395 122.820 -0.009 0.000 1.898 66 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 66 A C 2.285 179.860 177.584 -0.015 0.000 1.181 66 A CA 1.594 53.660 52.037 0.049 0.000 0.620 66 A CB -0.745 18.245 19.000 -0.017 0.000 0.819 66 A HN 0.607 nan 8.150 nan 0.000 0.442 67 Q N -0.537 119.222 119.800 -0.068 0.000 2.079 67 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 67 Q C 2.161 178.108 176.000 -0.089 0.000 0.974 67 Q CA 1.571 57.375 55.803 0.001 0.000 0.840 67 Q CB -0.220 28.582 28.738 0.108 0.000 0.898 67 Q HN 0.497 nan 8.270 nan 0.000 0.430 68 V N 0.268 119.939 119.914 -0.405 0.000 2.295 68 V HA -0.277 3.842 4.120 -0.000 0.000 0.246 68 V C 2.183 178.168 176.094 -0.183 0.000 1.049 68 V CA 1.970 63.920 62.300 -0.583 0.000 1.024 68 V CB -0.628 30.802 31.823 -0.656 0.000 0.648 68 V HN 0.307 nan 8.190 nan 0.000 0.447 69 S N -0.447 115.197 115.700 -0.093 0.000 2.359 69 S HA -0.345 4.124 4.470 -0.000 0.000 0.223 69 S C 1.985 176.592 174.600 0.012 0.000 1.039 69 S CA 1.998 60.183 58.200 -0.025 0.000 1.042 69 S CB -0.444 62.757 63.200 0.003 0.000 0.915 69 S HN 0.668 nan 8.310 nan 0.000 0.439 70 Q N 0.703 120.521 119.800 0.030 0.000 2.112 70 Q HA -0.130 4.210 4.340 -0.000 0.000 0.206 70 Q C 2.482 178.536 176.000 0.090 0.000 0.987 70 Q CA 1.597 57.435 55.803 0.059 0.000 0.858 70 Q CB -0.392 28.386 28.738 0.067 0.000 0.905 70 Q HN 0.632 nan 8.270 nan 0.000 0.420 71 A N -0.026 122.870 122.820 0.127 0.000 1.968 71 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 71 A C 2.286 179.966 177.584 0.160 0.000 1.169 71 A CA 0.957 53.105 52.037 0.184 0.000 0.638 71 A CB -0.392 18.811 19.000 0.337 0.000 0.812 71 A HN 0.200 nan 8.150 nan 0.000 0.446 72 V N 0.238 120.213 119.914 0.102 0.000 2.270 72 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 72 V C 2.564 178.717 176.094 0.098 0.000 1.043 72 V CA 1.869 64.212 62.300 0.072 0.000 1.014 72 V CB -0.802 31.026 31.823 0.009 0.000 0.645 72 V HN 0.571 nan 8.190 nan 0.000 0.447 73 L N -0.262 121.006 121.223 0.075 0.000 2.013 73 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 73 L C 2.751 179.682 176.870 0.102 0.000 1.073 73 L CA 1.704 56.589 54.840 0.075 0.000 0.753 73 L CB -0.731 41.359 42.059 0.053 0.000 0.890 73 L HN 0.394 nan 8.230 nan 0.000 0.432 74 E N -0.820 119.445 120.200 0.110 0.000 2.077 74 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 74 E C 2.019 178.701 176.600 0.136 0.000 0.989 74 E CA 1.418 57.880 56.400 0.104 0.000 0.800 74 E CB -0.286 29.469 29.700 0.092 0.000 0.746 74 E HN 0.598 nan 8.360 nan 0.000 0.452 75 H N 0.786 119.911 119.070 0.092 0.000 2.293 75 H HA -0.049 4.507 4.556 -0.000 0.000 0.300 75 H C 2.181 177.627 175.328 0.197 0.000 1.082 75 H CA 1.834 57.958 56.048 0.127 0.000 1.308 75 H CB -0.037 29.795 29.762 0.116 0.000 1.375 75 H HN 0.030 nan 8.280 nan 0.000 0.495 76 I N 0.278 121.037 120.570 0.314 0.000 2.163 76 I HA -0.216 3.954 4.170 -0.000 0.000 0.240 76 I C 2.264 178.542 176.117 0.268 0.000 1.081 76 I CA 1.525 62.992 61.300 0.279 0.000 1.353 76 I CB -0.365 37.696 38.000 0.102 0.000 1.054 76 I HN 0.414 nan 8.210 nan 0.000 0.407 77 E N 0.596 120.890 120.200 0.156 0.000 2.097 77 E HA -0.283 4.067 4.350 -0.000 0.000 0.196 77 E C 2.033 178.681 176.600 0.080 0.000 1.000 77 E CA 1.233 57.697 56.400 0.107 0.000 0.804 77 E CB -0.121 29.622 29.700 0.072 0.000 0.740 77 E HN 0.571 nan 8.360 nan 0.000 0.454 78 Q N -0.247 119.586 119.800 0.054 0.000 2.444 78 Q HA 0.082 4.421 4.340 -0.000 0.000 0.206 78 Q C 0.534 176.482 176.000 -0.088 0.000 0.948 78 Q CA 0.210 56.003 55.803 -0.015 0.000 0.946 78 Q CB 0.845 29.561 28.738 -0.036 0.000 1.027 78 Q HN 0.065 nan 8.270 nan 0.000 0.513 79 G N 0.200 108.942 108.800 -0.098 0.000 2.568 79 G HA2 0.607 4.567 3.960 -0.000 0.000 0.313 79 G HA3 0.607 4.567 3.960 -0.000 0.000 0.313 79 G C -1.027 173.572 174.900 -0.501 0.000 1.227 79 G CA -0.697 44.154 45.100 -0.414 0.000 0.979 79 G HN -0.015 nan 8.290 nan 0.000 0.486 80 R N -0.459 119.641 120.500 -0.666 0.000 2.514 80 R HA 0.547 4.887 4.340 -0.000 0.000 0.301 80 R C -1.440 174.475 176.300 -0.642 0.000 0.962 80 R CA -0.401 55.446 56.100 -0.422 0.000 0.882 80 R CB 1.644 31.819 30.300 -0.208 0.000 1.143 80 R HN 0.394 nan 8.270 nan 0.000 0.452 81 F N 2.222 122.167 119.950 -0.008 0.000 2.547 81 F HA 0.313 4.840 4.527 -0.000 0.000 0.316 81 F C 1.101 176.887 175.800 -0.024 0.000 1.121 81 F CA -0.845 57.150 58.000 -0.009 0.000 0.911 81 F CB 1.500 40.504 39.000 0.007 0.000 1.179 81 F HN 0.271 nan 8.300 nan 0.000 0.443 82 L N 1.848 123.144 121.223 0.122 0.000 2.179 82 L HA 0.135 4.475 4.340 -0.000 0.000 0.208 82 L C -0.006 176.889 176.870 0.042 0.000 1.096 82 L CA 1.092 55.953 54.840 0.036 0.000 0.779 82 L CB 0.009 42.058 42.059 -0.016 0.000 0.922 82 L HN 0.431 nan 8.230 nan 0.000 0.443 83 L N -0.841 120.431 121.223 0.081 0.000 2.385 83 L HA 0.203 4.543 4.340 -0.000 0.000 0.273 83 L C 1.254 178.132 176.870 0.012 0.000 0.990 83 L CA -0.538 54.323 54.840 0.034 0.000 0.821 83 L CB 2.140 44.209 42.059 0.016 0.000 1.279 83 L HN -0.177 nan 8.230 nan 0.000 0.412 84 V N -0.475 119.425 119.914 -0.023 0.000 2.370 84 V HA -0.265 3.854 4.120 -0.000 0.000 0.252 84 V C 1.853 177.898 176.094 -0.082 0.000 1.068 84 V CA 1.862 64.118 62.300 -0.073 0.000 1.061 84 V CB -0.589 31.203 31.823 -0.051 0.000 0.656 84 V HN 0.883 nan 8.190 nan 0.000 0.455 85 E N 0.769 120.942 120.200 -0.045 0.000 2.086 85 E HA -0.233 4.116 4.350 -0.000 0.000 0.200 85 E C 2.383 178.960 176.600 -0.037 0.000 1.012 85 E CA 2.235 58.612 56.400 -0.038 0.000 0.812 85 E CB -0.519 29.169 29.700 -0.019 0.000 0.743 85 E HN 0.733 nan 8.360 nan 0.000 0.453 86 R N 0.352 120.845 120.500 -0.012 0.000 2.092 86 R HA -0.089 4.251 4.340 -0.000 0.000 0.231 86 R C 2.066 178.329 176.300 -0.062 0.000 1.119 86 R CA 1.110 57.227 56.100 0.028 0.000 0.970 86 R CB -0.133 30.254 30.300 0.145 0.000 0.864 86 R HN 0.102 nan 8.270 nan 0.000 0.440 87 V N 1.395 121.157 119.914 -0.253 0.000 2.252 87 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 87 V C 2.578 178.537 176.094 -0.225 0.000 1.056 87 V CA 2.093 64.129 62.300 -0.440 0.000 1.022 87 V CB -0.972 30.509 31.823 -0.570 0.000 0.641 87 V HN 0.543 nan 8.190 nan 0.000 0.445 88 A N -0.246 122.480 122.820 -0.157 0.000 1.877 88 A HA -0.274 4.045 4.320 -0.000 0.000 0.216 88 A C 2.203 179.724 177.584 -0.104 0.000 1.186 88 A CA 2.154 54.120 52.037 -0.119 0.000 0.620 88 A CB -0.609 18.336 19.000 -0.092 0.000 0.822 88 A HN 0.540 nan 8.150 nan 0.000 0.443 89 E N 0.119 120.272 120.200 -0.078 0.000 2.077 89 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 89 E C 1.949 178.512 176.600 -0.063 0.000 0.989 89 E CA 1.736 58.101 56.400 -0.058 0.000 0.800 89 E CB -0.194 29.489 29.700 -0.028 0.000 0.746 89 E HN 0.735 nan 8.360 nan 0.000 0.452 90 E N -0.728 119.434 120.200 -0.064 0.000 2.158 90 E HA -0.087 4.262 4.350 -0.000 0.000 0.191 90 E C 2.100 178.569 176.600 -0.217 0.000 0.982 90 E CA 0.840 57.185 56.400 -0.090 0.000 0.823 90 E CB 0.174 29.889 29.700 0.025 0.000 0.766 90 E HN 0.130 nan 8.360 nan 0.000 0.468 91 V N 1.619 121.409 119.914 -0.206 0.000 2.307 91 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 91 V C 2.397 178.415 176.094 -0.126 0.000 1.045 91 V CA 1.887 64.071 62.300 -0.194 0.000 1.024 91 V CB -0.676 31.056 31.823 -0.152 0.000 0.651 91 V HN 0.289 nan 8.190 nan 0.000 0.449 92 A N 0.213 122.967 122.820 -0.111 0.000 1.883 92 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 92 A C 2.198 179.742 177.584 -0.066 0.000 1.186 92 A CA 2.304 54.284 52.037 -0.096 0.000 0.624 92 A CB -0.588 18.348 19.000 -0.107 0.000 0.822 92 A HN 0.614 nan 8.150 nan 0.000 0.444 93 E N 0.019 120.181 120.200 -0.063 0.000 2.077 93 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 93 E C 1.852 178.435 176.600 -0.028 0.000 0.989 93 E CA 1.444 57.821 56.400 -0.039 0.000 0.800 93 E CB -0.469 29.212 29.700 -0.032 0.000 0.746 93 E HN 0.555 nan 8.360 nan 0.000 0.452 94 L N -0.218 120.972 121.223 -0.056 0.000 2.046 94 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 94 L C 2.273 179.189 176.870 0.077 0.000 1.077 94 L CA 1.458 56.281 54.840 -0.027 0.000 0.747 94 L CB -0.170 41.816 42.059 -0.120 0.000 0.896 94 L HN 0.237 nan 8.230 nan 0.000 0.432 95 I N -0.782 119.847 120.570 0.098 0.000 2.286 95 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 95 I C 2.476 178.722 176.117 0.215 0.000 1.104 95 I CA 1.261 62.704 61.300 0.239 0.000 1.397 95 I CB -0.200 37.853 38.000 0.089 0.000 1.072 95 I HN 0.279 nan 8.210 nan 0.000 0.417 96 M N -0.232 119.422 119.600 0.090 0.000 2.132 96 M HA -0.160 4.320 4.480 -0.000 0.000 0.263 96 M C 2.335 178.668 176.300 0.055 0.000 1.065 96 M CA 1.813 57.156 55.300 0.071 0.000 1.122 96 M CB -0.739 31.877 32.600 0.027 0.000 1.365 96 M HN 0.243 nan 8.290 nan 0.000 0.411 97 T N 0.101 114.668 114.554 0.023 0.000 2.639 97 T HA -0.070 4.280 4.350 -0.000 0.000 0.261 97 T C 1.885 176.543 174.700 -0.070 0.000 1.053 97 T CA 1.043 63.134 62.100 -0.015 0.000 1.158 97 T CB -0.250 68.604 68.868 -0.023 0.000 0.863 97 T HN 0.334 nan 8.240 nan 0.000 0.413 98 R N -0.234 120.177 120.500 -0.148 0.000 2.189 98 R HA 0.047 4.387 4.340 -0.000 0.000 0.223 98 R C 1.141 177.051 176.300 -0.650 0.000 1.092 98 R CA 0.998 56.829 56.100 -0.448 0.000 0.989 98 R CB -0.106 29.780 30.300 -0.689 0.000 0.876 98 R HN 0.407 nan 8.270 nan 0.000 0.457 99 F N -1.297 118.661 119.950 0.013 0.000 2.746 99 F HA 0.360 4.887 4.527 -0.000 0.000 0.320 99 F C 0.706 176.531 175.800 0.043 0.000 1.097 99 F CA 0.006 58.020 58.000 0.023 0.000 1.195 99 F CB 0.640 39.649 39.000 0.016 0.000 1.056 99 F HN -0.132 nan 8.300 nan 0.000 0.562 100 A N 0.711 123.619 122.820 0.146 0.000 2.739 100 A HA -0.163 4.157 4.320 -0.000 0.000 0.296 100 A C -0.130 177.543 177.584 0.150 0.000 1.488 100 A CA 0.372 52.476 52.037 0.113 0.000 0.746 100 A CB -2.533 16.518 19.000 0.087 0.000 1.047 100 A HN 0.061 nan 8.150 nan 0.000 0.477 101 V N 1.433 121.446 119.914 0.165 0.000 2.432 101 V HA 0.281 4.401 4.120 -0.000 0.000 0.271 101 V C -0.179 175.996 176.094 0.135 0.000 1.046 101 V CA -0.439 61.961 62.300 0.166 0.000 0.945 101 V CB 1.282 33.196 31.823 0.152 0.000 0.992 101 V HN 0.524 nan 8.190 nan 0.000 0.471 102 P HA -0.015 nan 4.420 nan 0.000 0.227 102 P C -0.148 177.290 177.300 0.231 0.000 1.161 102 P CA 0.767 63.963 63.100 0.160 0.000 0.788 102 P CB 0.471 32.259 31.700 0.146 0.000 0.822 103 W N 1.390 122.715 121.300 0.043 0.000 3.479 103 W HA 0.511 5.171 4.660 -0.000 0.000 0.304 103 W C -2.300 174.244 176.519 0.040 0.000 1.243 103 W CA -0.663 56.703 57.345 0.034 0.000 1.202 103 W CB 1.139 30.616 29.460 0.029 0.000 1.346 103 W HN -0.195 nan 8.180 nan 0.000 0.539 104 L N 2.496 123.104 121.223 -1.025 0.000 2.582 104 L HA 0.687 5.027 4.340 -0.000 0.000 0.257 104 L C -1.414 174.705 176.870 -1.252 0.000 0.974 104 L CA -1.358 52.898 54.840 -0.972 0.000 0.851 104 L CB 1.915 43.757 42.059 -0.363 0.000 1.424 104 L HN 0.579 nan 8.230 nan 0.000 0.412 105 R N 2.192 122.165 120.500 -0.878 0.000 2.534 105 R HA 0.814 5.154 4.340 -0.000 0.000 0.301 105 R C -1.594 174.567 176.300 -0.230 0.000 0.961 105 R CA -0.684 55.128 56.100 -0.479 0.000 0.871 105 R CB 1.376 31.535 30.300 -0.235 0.000 1.170 105 R HN 0.732 nan 8.270 nan 0.000 0.446 106 I N 4.319 124.783 120.570 -0.177 0.000 2.406 106 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 106 I C -0.149 175.921 176.117 -0.079 0.000 0.999 106 I CA -0.611 60.620 61.300 -0.114 0.000 1.124 106 I CB 1.566 39.497 38.000 -0.116 0.000 1.289 106 I HN 0.634 nan 8.210 nan 0.000 0.441 107 R N 5.900 126.367 120.500 -0.056 0.000 2.393 107 R HA 0.630 4.969 4.340 -0.000 0.000 0.315 107 R C -1.866 174.409 176.300 -0.042 0.000 0.952 107 R CA -0.697 55.378 56.100 -0.041 0.000 0.842 107 R CB 1.487 31.770 30.300 -0.028 0.000 1.163 107 R HN 0.464 nan 8.270 nan 0.000 0.450 108 L N 3.680 124.877 121.223 -0.044 0.000 2.349 108 L HA 0.497 4.837 4.340 -0.000 0.000 0.278 108 L C -1.228 175.622 176.870 -0.035 0.000 0.996 108 L CA 0.036 54.847 54.840 -0.047 0.000 0.825 108 L CB 2.275 44.294 42.059 -0.067 0.000 1.243 108 L HN 0.626 nan 8.230 nan 0.000 0.412 109 T N 4.140 118.678 114.554 -0.026 0.000 2.856 109 T HA 0.397 4.747 4.350 -0.000 0.000 0.283 109 T C -0.618 174.076 174.700 -0.010 0.000 1.008 109 T CA -0.648 61.443 62.100 -0.015 0.000 0.997 109 T CB 1.569 70.431 68.868 -0.010 0.000 0.992 109 T HN 0.453 nan 8.240 nan 0.000 0.454 110 K N 3.696 124.095 120.400 -0.001 0.000 2.478 110 K HA 0.323 4.643 4.320 -0.000 0.000 0.236 110 K C -2.055 174.555 176.600 0.016 0.000 1.021 110 K CA -2.379 53.914 56.287 0.009 0.000 1.010 110 K CB 0.958 33.467 32.500 0.015 0.000 1.331 110 K HN 0.169 nan 8.250 nan 0.000 0.470 111 P HA -0.135 nan 4.420 nan 0.000 0.216 111 P C 1.014 178.327 177.300 0.021 0.000 1.153 111 P CA 1.198 64.307 63.100 0.015 0.000 0.858 111 P CB 0.244 31.953 31.700 0.014 0.000 0.789 112 G N -0.775 108.043 108.800 0.029 0.000 2.744 112 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.211 112 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.211 112 G C 1.547 176.473 174.900 0.043 0.000 1.143 112 G CA 0.599 45.720 45.100 0.035 0.000 0.788 112 G HN 0.293 nan 8.290 nan 0.000 0.534 113 A N 0.125 122.972 122.820 0.045 0.000 1.892 113 A HA 0.158 4.478 4.320 -0.000 0.000 0.218 113 A C 1.456 179.073 177.584 0.055 0.000 1.188 113 A CA 1.716 53.786 52.037 0.056 0.000 0.631 113 A CB -0.570 18.459 19.000 0.049 0.000 0.822 113 A HN 1.067 nan 8.150 nan 0.000 0.447 114 V N -2.639 117.299 119.914 0.041 0.000 2.487 114 V HA 0.523 4.643 4.120 -0.000 0.000 0.298 114 V C -2.044 174.066 176.094 0.027 0.000 1.028 114 V CA -1.522 60.800 62.300 0.037 0.000 0.860 114 V CB 1.907 33.751 31.823 0.035 0.000 0.991 114 V HN 0.203 nan 8.190 nan 0.000 0.427 115 P HA -0.098 nan 4.420 nan 0.000 0.218 115 P C 0.926 178.232 177.300 0.012 0.000 1.149 115 P CA 1.225 64.335 63.100 0.015 0.000 0.817 115 P CB 0.316 32.022 31.700 0.010 0.000 0.785 116 Q N -0.521 119.286 119.800 0.012 0.000 2.482 116 Q HA 0.282 4.622 4.340 -0.000 0.000 0.209 116 Q C 0.779 176.785 176.000 0.010 0.000 0.961 116 Q CA 0.306 56.115 55.803 0.010 0.000 0.945 116 Q CB -0.152 28.592 28.738 0.010 0.000 1.012 116 Q HN 0.240 nan 8.270 nan 0.000 0.515 117 A N -0.168 122.659 122.820 0.012 0.000 2.423 117 A HA 0.441 4.761 4.320 -0.000 0.000 0.304 117 A C 0.208 177.798 177.584 0.010 0.000 1.104 117 A CA -0.685 51.358 52.037 0.010 0.000 0.757 117 A CB 1.320 20.327 19.000 0.013 0.000 1.313 117 A HN 0.038 nan 8.150 nan 0.000 0.423 118 K N 0.082 120.486 120.400 0.007 0.000 2.116 118 K HA 0.194 4.514 4.320 -0.000 0.000 0.203 118 K C 0.632 177.237 176.600 0.008 0.000 1.052 118 K CA 1.339 57.630 56.287 0.006 0.000 0.952 118 K CB 0.092 32.594 32.500 0.004 0.000 0.729 118 K HN 0.937 nan 8.250 nan 0.000 0.446 119 G N 0.090 108.895 108.800 0.008 0.000 2.673 119 G HA2 0.437 4.396 3.960 -0.000 0.000 0.292 119 G HA3 0.437 4.396 3.960 -0.000 0.000 0.292 119 G C -1.627 173.278 174.900 0.008 0.000 1.450 119 G CA -0.457 44.647 45.100 0.008 0.000 0.837 119 G HN 0.119 nan 8.290 nan 0.000 0.505 120 V N -1.622 118.298 119.914 0.009 0.000 3.007 120 V HA 1.083 5.203 4.120 -0.000 0.000 0.311 120 V C 0.190 176.285 176.094 0.001 0.000 1.120 120 V CA 0.167 62.471 62.300 0.008 0.000 0.980 120 V CB 1.519 33.351 31.823 0.015 0.000 1.033 120 V HN 2.228 nan 8.190 nan 0.000 0.429 121 G N 1.103 109.901 108.800 -0.003 0.000 2.489 121 G HA2 0.728 4.687 3.960 -0.000 0.000 0.305 121 G HA3 0.728 4.687 3.960 -0.000 0.000 0.305 121 G C -1.119 173.771 174.900 -0.016 0.000 1.311 121 G CA 0.054 45.147 45.100 -0.012 0.000 0.813 121 G HN 2.045 nan 8.290 nan 0.000 0.480 122 V N -2.197 117.702 119.914 -0.025 0.000 2.960 122 V HA 0.901 5.020 4.120 -0.000 0.000 0.315 122 V C -0.568 175.507 176.094 -0.032 0.000 1.087 122 V CA -1.190 61.093 62.300 -0.028 0.000 0.982 122 V CB 1.763 33.565 31.823 -0.034 0.000 1.039 122 V HN 0.773 nan 8.190 nan 0.000 0.437 123 I N 4.295 124.847 120.570 -0.029 0.000 2.478 123 I HA 0.602 4.772 4.170 -0.000 0.000 0.287 123 I C -0.590 175.504 176.117 -0.039 0.000 1.042 123 I CA -0.502 60.779 61.300 -0.033 0.000 1.067 123 I CB 1.816 39.805 38.000 -0.018 0.000 1.233 123 I HN 0.808 nan 8.210 nan 0.000 0.431 124 I N 2.055 122.587 120.570 -0.062 0.000 2.689 124 I HA 0.664 4.834 4.170 -0.000 0.000 0.299 124 I C -1.028 175.014 176.117 -0.125 0.000 1.059 124 I CA -0.592 60.663 61.300 -0.075 0.000 1.055 124 I CB 2.377 40.329 38.000 -0.079 0.000 1.243 124 I HN 0.490 nan 8.210 nan 0.000 0.425 125 E N 4.821 124.951 120.200 -0.117 0.000 2.183 125 E HA 0.608 4.958 4.350 -0.000 0.000 0.271 125 E C -1.147 175.337 176.600 -0.193 0.000 0.919 125 E CA -1.046 55.223 56.400 -0.219 0.000 0.781 125 E CB 2.047 31.715 29.700 -0.054 0.000 1.140 125 E HN 0.423 nan 8.360 nan 0.000 0.402 126 R N 0.846 121.156 120.500 -0.316 0.000 2.771 126 R HA 0.652 4.991 4.340 -0.000 0.000 0.274 126 R C -0.442 175.742 176.300 -0.193 0.000 0.987 126 R CA -0.612 55.377 56.100 -0.185 0.000 0.908 126 R CB 1.855 32.064 30.300 -0.152 0.000 1.213 126 R HN 0.648 nan 8.270 nan 0.000 0.468 127 A N 1.004 123.802 122.820 -0.037 0.000 2.010 127 A HA 0.176 4.496 4.320 -0.000 0.000 0.193 127 A C 0.576 178.195 177.584 0.059 0.000 1.659 127 A CA 0.746 52.820 52.037 0.062 0.000 1.175 127 A CB 0.088 19.206 19.000 0.197 0.000 1.301 127 A HN 0.747 nan 8.150 nan 0.000 0.448 128 R N 0.000 120.522 120.500 0.036 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.122 56.100 0.036 0.000 0.921 128 R CB 0.000 30.315 30.300 0.026 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535