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 2csl_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 0.000 176.633 176.600 0.055 0.000 1.382 2 E CA 0.000 56.430 56.400 0.049 0.000 0.976 2 E CB 0.000 29.727 29.700 0.046 0.000 0.812 3 A N 2.695 125.538 122.820 0.038 0.000 2.340 3 A HA 0.557 4.877 4.320 -0.000 0.000 0.268 3 A C -0.268 177.334 177.584 0.030 0.000 1.100 3 A CA -0.352 51.706 52.037 0.034 0.000 0.803 3 A CB 0.882 19.888 19.000 0.011 0.000 1.043 3 A HN 0.264 nan 8.150 nan 0.000 0.488 4 V N 2.466 122.402 119.914 0.035 0.000 2.427 4 V HA 0.424 4.544 4.120 -0.000 0.000 0.286 4 V C 0.241 176.341 176.094 0.011 0.000 1.034 4 V CA -0.362 61.955 62.300 0.029 0.000 0.893 4 V CB 1.286 33.136 31.823 0.044 0.000 0.982 4 V HN 0.877 nan 8.190 nan 0.000 0.452 5 K N 2.545 122.947 120.400 0.004 0.000 2.579 5 K HA 0.585 4.905 4.320 -0.000 0.000 0.250 5 K C -0.893 175.705 176.600 -0.003 0.000 0.952 5 K CA -0.246 56.036 56.287 -0.008 0.000 0.857 5 K CB 1.765 34.255 32.500 -0.016 0.000 1.123 5 K HN 0.802 nan 8.250 nan 0.000 0.433 6 T N 0.974 115.527 114.554 -0.002 0.000 2.900 6 T HA 0.221 4.571 4.350 -0.000 0.000 0.295 6 T C -0.046 174.654 174.700 -0.000 0.000 1.044 6 T CA -0.612 61.489 62.100 0.001 0.000 0.995 6 T CB 1.231 70.103 68.868 0.007 0.000 1.072 6 T HN 0.690 nan 8.240 nan 0.000 0.473 7 D N 1.930 122.330 120.400 0.000 0.000 2.363 7 D HA 0.162 4.802 4.640 -0.000 0.000 0.214 7 D C 1.369 177.671 176.300 0.004 0.000 1.093 7 D CA -0.211 53.789 54.000 0.001 0.000 0.837 7 D CB 0.195 40.995 40.800 -0.001 0.000 0.948 7 D HN 0.356 nan 8.370 nan 0.000 0.507 8 R N 0.031 120.533 120.500 0.004 0.000 2.320 8 R HA 0.479 4.818 4.340 -0.000 0.000 0.211 8 R C -0.220 176.084 176.300 0.007 0.000 0.931 8 R CA 0.099 56.202 56.100 0.005 0.000 1.071 8 R CB 0.569 30.871 30.300 0.003 0.000 1.025 8 R HN 0.248 nan 8.270 nan 0.000 0.495 9 A N 0.709 123.536 122.820 0.011 0.000 2.587 9 A HA 0.513 4.832 4.320 -0.000 0.000 0.293 9 A C -2.746 174.852 177.584 0.023 0.000 1.087 9 A CA -1.812 50.235 52.037 0.018 0.000 0.692 9 A CB 1.265 20.279 19.000 0.022 0.000 1.291 9 A HN -0.146 nan 8.150 nan 0.000 0.407 10 P HA 0.209 nan 4.420 nan 0.000 0.260 10 P C -0.025 177.298 177.300 0.038 0.000 1.172 10 P CA 0.767 63.893 63.100 0.043 0.000 0.760 10 P CB 0.388 32.127 31.700 0.065 0.000 0.773 11 A N 4.139 126.970 122.820 0.018 0.000 2.462 11 A HA 0.443 4.763 4.320 -0.000 0.000 0.243 11 A C 0.644 178.204 177.584 -0.039 0.000 1.076 11 A CA -0.038 51.989 52.037 -0.017 0.000 0.773 11 A CB -0.069 18.918 19.000 -0.021 0.000 1.010 11 A HN 0.558 nan 8.150 nan 0.000 0.493 12 A N 3.413 126.133 122.820 -0.166 0.000 2.671 12 A HA 0.487 4.806 4.320 -0.000 0.000 0.306 12 A C -0.003 177.338 177.584 -0.406 0.000 1.473 12 A CA -0.279 51.460 52.037 -0.496 0.000 1.155 12 A CB -0.646 17.844 19.000 -0.851 0.000 1.123 12 A HN 0.570 nan 8.150 nan 0.000 0.545 13 I N 2.768 123.268 120.570 -0.117 0.000 2.287 13 I HA 0.582 4.752 4.170 -0.000 0.000 0.290 13 I C 0.851 177.039 176.117 0.118 0.000 1.069 13 I CA 0.428 61.722 61.300 -0.011 0.000 1.237 13 I CB -0.664 37.363 38.000 0.044 0.000 1.418 13 I HN 0.795 nan 8.210 nan 0.000 0.481 14 G N 8.280 117.109 108.800 0.047 0.000 2.340 14 G HA2 0.097 4.056 3.960 -0.000 0.000 0.282 14 G HA3 0.097 4.056 3.960 -0.000 0.000 0.282 14 G C -2.895 172.092 174.900 0.145 0.000 1.312 14 G CA -0.699 44.507 45.100 0.176 0.000 0.942 14 G HN 0.267 nan 8.290 nan 0.000 0.495 15 P HA 0.356 nan 4.420 nan 0.000 0.237 15 P C -0.873 176.578 177.300 0.251 0.000 1.723 15 P CA 0.367 63.564 63.100 0.162 0.000 0.882 15 P CB -1.023 30.744 31.700 0.112 0.000 1.810 16 Y N -3.030 117.275 120.300 0.008 0.000 2.670 16 Y HA 0.788 5.338 4.550 -0.000 0.000 0.334 16 Y C -1.474 174.438 175.900 0.021 0.000 1.185 16 Y CA -2.052 56.056 58.100 0.014 0.000 1.053 16 Y CB 0.661 39.131 38.460 0.016 0.000 1.298 16 Y HN -0.075 nan 8.280 nan 0.000 0.459 17 A N 1.325 124.139 122.820 -0.011 0.000 2.355 17 A HA 0.409 4.729 4.320 -0.000 0.000 0.324 17 A C 0.183 177.790 177.584 0.038 0.000 1.117 17 A CA -0.955 51.034 52.037 -0.080 0.000 0.785 17 A CB 1.639 20.642 19.000 0.005 0.000 1.254 17 A HN 0.965 nan 8.150 nan 0.000 0.453 18 Q N 0.049 119.846 119.800 -0.005 0.000 2.197 18 Q HA 0.075 4.414 4.340 -0.000 0.000 0.207 18 Q C 0.619 176.698 176.000 0.131 0.000 0.984 18 Q CA 1.612 57.471 55.803 0.092 0.000 0.869 18 Q CB -0.156 28.611 28.738 0.048 0.000 0.906 18 Q HN 0.992 nan 8.270 nan 0.000 0.426 19 A N -0.583 122.304 122.820 0.111 0.000 2.583 19 A HA 0.534 4.854 4.320 -0.000 0.000 0.292 19 A C -1.726 175.939 177.584 0.134 0.000 1.045 19 A CA -0.566 51.557 52.037 0.144 0.000 0.672 19 A CB 1.336 20.413 19.000 0.129 0.000 1.283 19 A HN 0.177 nan 8.150 nan 0.000 0.419 20 V N -0.203 119.825 119.914 0.190 0.000 2.709 20 V HA 0.740 4.860 4.120 -0.000 0.000 0.308 20 V C -0.878 175.361 176.094 0.241 0.000 1.062 20 V CA -0.813 61.593 62.300 0.177 0.000 0.901 20 V CB 1.790 33.700 31.823 0.144 0.000 1.003 20 V HN 0.830 nan 8.190 nan 0.000 0.425 21 K N 4.429 124.932 120.400 0.172 0.000 2.258 21 K HA 0.843 5.163 4.320 -0.000 0.000 0.284 21 K C -0.303 176.416 176.600 0.200 0.000 1.051 21 K CA 0.063 56.451 56.287 0.169 0.000 0.923 21 K CB 1.722 34.280 32.500 0.097 0.000 1.046 21 K HN 1.231 nan 8.250 nan 0.000 0.474 22 A N 0.876 123.860 122.820 0.273 0.000 2.582 22 A HA 0.551 4.871 4.320 -0.000 0.000 0.297 22 A C 0.291 178.075 177.584 0.334 0.000 1.059 22 A CA -0.178 52.021 52.037 0.269 0.000 0.705 22 A CB 1.200 20.358 19.000 0.264 0.000 1.279 22 A HN 0.742 nan 8.150 nan 0.000 0.404 23 G N 0.192 109.134 108.800 0.237 0.000 2.296 23 G HA2 0.172 4.132 3.960 -0.000 0.000 0.282 23 G HA3 0.172 4.132 3.960 -0.000 0.000 0.282 23 G C 1.798 176.848 174.900 0.250 0.000 1.014 23 G CA 1.868 47.120 45.100 0.253 0.000 0.812 23 G HN 2.999 nan 8.290 nan 0.000 0.508 24 G N -3.010 105.855 108.800 0.109 0.000 2.175 24 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.244 24 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.244 24 G C 0.257 174.972 174.900 -0.308 0.000 0.982 24 G CA 0.577 45.609 45.100 -0.113 0.000 0.641 24 G HN 1.200 nan 8.290 nan 0.000 0.527 25 F N -0.790 119.141 119.950 -0.032 0.000 2.618 25 F HA 0.765 5.291 4.527 -0.000 0.000 0.332 25 F C 0.288 175.969 175.800 -0.199 0.000 1.061 25 F CA -1.204 56.682 58.000 -0.191 0.000 0.974 25 F CB 2.196 40.928 39.000 -0.447 0.000 1.310 25 F HN 0.001 nan 8.300 nan 0.000 0.491 26 V N 1.744 121.612 119.914 -0.077 0.000 2.444 26 V HA 0.367 4.486 4.120 -0.000 0.000 0.294 26 V C -1.137 174.843 176.094 -0.190 0.000 1.022 26 V CA -0.859 61.421 62.300 -0.034 0.000 0.850 26 V CB 1.369 33.202 31.823 0.017 0.000 0.992 26 V HN 0.457 nan 8.190 nan 0.000 0.426 27 F N 3.640 123.663 119.950 0.121 0.000 2.361 27 F HA 0.537 5.064 4.527 -0.001 0.000 0.364 27 F C 0.205 176.063 175.800 0.097 0.000 1.117 27 F CA -0.691 57.367 58.000 0.097 0.000 1.071 27 F CB 1.641 40.685 39.000 0.072 0.000 1.188 27 F HN 0.197 nan 8.300 nan 0.000 0.464 28 V N 2.989 123.031 119.914 0.212 0.000 2.439 28 V HA 0.270 4.390 4.120 -0.000 0.000 0.282 28 V C 0.329 176.537 176.094 0.189 0.000 1.039 28 V CA -0.664 61.743 62.300 0.179 0.000 0.913 28 V CB 1.389 33.295 31.823 0.139 0.000 0.983 28 V HN 0.757 nan 8.190 nan 0.000 0.460 29 S N 2.958 118.772 115.700 0.189 0.000 2.579 29 S HA 0.304 4.774 4.470 -0.000 0.000 0.275 29 S C 0.829 175.522 174.600 0.155 0.000 1.345 29 S CA -0.025 58.284 58.200 0.182 0.000 1.031 29 S CB 0.903 64.252 63.200 0.249 0.000 0.892 29 S HN 1.107 nan 8.310 nan 0.000 0.529 30 G N 2.190 111.066 108.800 0.127 0.000 2.272 30 G HA2 0.190 4.150 3.960 -0.000 0.000 0.247 30 G HA3 0.190 4.150 3.960 -0.000 0.000 0.247 30 G C -0.318 174.650 174.900 0.113 0.000 1.272 30 G CA -0.332 44.849 45.100 0.136 0.000 0.921 30 G HN 0.490 nan 8.290 nan 0.000 0.495 31 Q N 0.604 120.480 119.800 0.127 0.000 2.245 31 Q HA 0.504 4.844 4.340 -0.000 0.000 0.256 31 Q C 0.029 176.086 176.000 0.095 0.000 0.942 31 Q CA -0.597 55.270 55.803 0.105 0.000 0.896 31 Q CB 2.025 30.822 28.738 0.098 0.000 1.272 31 Q HN 0.564 nan 8.270 nan 0.000 0.442 32 I N -1.661 118.953 120.570 0.073 0.000 3.206 32 I HA 0.511 4.681 4.170 -0.000 0.000 0.313 32 I C -2.524 173.625 176.117 0.053 0.000 1.103 32 I CA -3.256 58.081 61.300 0.062 0.000 0.985 32 I CB 0.265 38.290 38.000 0.042 0.000 1.240 32 I HN 0.218 nan 8.210 nan 0.000 0.464 33 P HA 0.276 nan 4.420 nan 0.000 0.238 33 P C -1.091 176.229 177.300 0.034 0.000 1.679 33 P CA 0.627 63.751 63.100 0.041 0.000 1.080 33 P CB -0.371 31.355 31.700 0.042 0.000 1.961 34 L N 0.670 121.913 121.223 0.034 0.000 2.410 34 L HA 0.666 5.006 4.340 -0.000 0.000 0.270 34 L C 0.519 177.405 176.870 0.027 0.000 0.983 34 L CA -1.266 53.592 54.840 0.031 0.000 0.822 34 L CB 2.164 44.246 42.059 0.038 0.000 1.285 34 L HN 0.054 nan 8.230 nan 0.000 0.409 35 A N 3.744 126.578 122.820 0.022 0.000 2.346 35 A HA 0.447 4.767 4.320 -0.000 0.000 0.252 35 A C -1.751 175.844 177.584 0.019 0.000 1.089 35 A CA -1.072 50.976 52.037 0.018 0.000 0.797 35 A CB 0.000 19.010 19.000 0.016 0.000 1.047 35 A HN 0.634 nan 8.150 nan 0.000 0.494 36 P HA -0.196 nan 4.420 nan 0.000 0.218 36 P C 0.668 177.977 177.300 0.016 0.000 1.146 36 P CA 1.709 64.818 63.100 0.016 0.000 0.820 36 P CB 0.038 31.745 31.700 0.011 0.000 0.778 37 D N -2.124 118.285 120.400 0.015 0.000 2.317 37 D HA -0.024 4.616 4.640 -0.000 0.000 0.211 37 D C 1.529 177.840 176.300 0.017 0.000 0.966 37 D CA 1.304 55.312 54.000 0.014 0.000 0.876 37 D CB -0.627 40.180 40.800 0.012 0.000 0.927 37 D HN 0.274 nan 8.370 nan 0.000 0.519 38 G N 0.372 109.185 108.800 0.021 0.000 2.231 38 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.206 38 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.206 38 G C 0.345 175.259 174.900 0.024 0.000 0.996 38 G CA 0.234 45.349 45.100 0.026 0.000 0.645 38 G HN 0.713 nan 8.290 nan 0.000 0.498 39 S N 1.416 117.128 115.700 0.020 0.000 2.576 39 S HA 0.634 5.103 4.470 -0.000 0.000 0.276 39 S C 0.568 175.180 174.600 0.020 0.000 1.339 39 S CA -0.666 57.545 58.200 0.018 0.000 1.039 39 S CB 1.967 65.177 63.200 0.015 0.000 0.902 39 S HN 0.778 nan 8.310 nan 0.000 0.516 40 L N 3.216 124.450 121.223 0.019 0.000 2.410 40 L HA 0.336 4.676 4.340 -0.000 0.000 0.273 40 L C -0.753 176.128 176.870 0.020 0.000 1.152 40 L CA -0.008 54.844 54.840 0.020 0.000 0.855 40 L CB 1.067 43.136 42.059 0.017 0.000 1.129 40 L HN 0.696 nan 8.230 nan 0.000 0.463 41 V N 5.864 125.791 119.914 0.022 0.000 2.294 41 V HA 0.261 4.381 4.120 -0.000 0.000 0.272 41 V C 0.150 176.259 176.094 0.025 0.000 1.027 41 V CA -0.718 61.596 62.300 0.023 0.000 0.823 41 V CB 1.404 33.242 31.823 0.025 0.000 1.030 41 V HN 0.785 nan 8.190 nan 0.000 0.457 42 E N 2.743 122.957 120.200 0.022 0.000 2.312 42 E HA 0.843 5.192 4.350 -0.000 0.000 0.259 42 E C 0.553 177.168 176.600 0.025 0.000 1.122 42 E CA 0.109 56.522 56.400 0.023 0.000 0.922 42 E CB 1.415 31.126 29.700 0.019 0.000 1.109 42 E HN 0.921 nan 8.360 nan 0.000 0.442 43 G N 0.627 109.443 108.800 0.026 0.000 2.353 43 G HA2 0.007 3.967 3.960 -0.000 0.000 0.424 43 G HA3 0.007 3.967 3.960 -0.000 0.000 0.424 43 G C -1.318 173.602 174.900 0.034 0.000 1.320 43 G CA -0.488 44.630 45.100 0.028 0.000 0.995 43 G HN 0.683 nan 8.290 nan 0.000 0.580 44 D N -0.594 119.827 120.400 0.035 0.000 2.352 44 D HA 0.231 4.871 4.640 -0.000 0.000 0.238 44 D C 2.123 178.455 176.300 0.054 0.000 1.286 44 D CA 0.283 54.307 54.000 0.041 0.000 0.923 44 D CB 0.365 41.187 40.800 0.038 0.000 1.146 44 D HN 0.566 nan 8.370 nan 0.000 0.471 45 I N 0.040 120.649 120.570 0.065 0.000 2.145 45 I HA -0.323 3.847 4.170 -0.000 0.000 0.244 45 I C 2.690 178.869 176.117 0.103 0.000 1.075 45 I CA 1.452 62.809 61.300 0.095 0.000 1.332 45 I CB -0.947 37.124 38.000 0.118 0.000 1.033 45 I HN 0.315 nan 8.210 nan 0.000 0.410 46 R N 0.753 121.300 120.500 0.079 0.000 2.112 46 R HA -0.151 4.189 4.340 -0.000 0.000 0.242 46 R C 2.399 178.741 176.300 0.070 0.000 1.137 46 R CA 1.971 58.113 56.100 0.069 0.000 0.944 46 R CB -0.956 29.372 30.300 0.047 0.000 0.857 46 R HN 0.317 nan 8.270 nan 0.000 0.435 47 V N 1.110 121.059 119.914 0.058 0.000 2.343 47 V HA -0.263 3.856 4.120 -0.000 0.000 0.247 47 V C 2.350 178.477 176.094 0.055 0.000 1.051 47 V CA 1.787 64.118 62.300 0.051 0.000 1.036 47 V CB -0.479 31.368 31.823 0.040 0.000 0.654 47 V HN 0.388 nan 8.190 nan 0.000 0.451 48 Q N -0.669 119.169 119.800 0.064 0.000 2.083 48 Q HA -0.150 4.189 4.340 -0.000 0.000 0.198 48 Q C 2.372 178.425 176.000 0.089 0.000 0.969 48 Q CA 1.905 57.749 55.803 0.068 0.000 0.838 48 Q CB -0.291 28.488 28.738 0.069 0.000 0.900 48 Q HN 0.601 nan 8.270 nan 0.000 0.436 49 T N 0.976 115.606 114.554 0.128 0.000 2.833 49 T HA -0.188 4.161 4.350 -0.000 0.000 0.269 49 T C 1.592 176.336 174.700 0.073 0.000 1.054 49 T CA 1.377 63.581 62.100 0.173 0.000 1.135 49 T CB -0.120 68.894 68.868 0.243 0.000 0.869 49 T HN 0.370 nan 8.240 nan 0.000 0.466 50 E N 0.591 120.826 120.200 0.058 0.000 2.106 50 E HA -0.187 4.162 4.350 -0.000 0.000 0.192 50 E C 2.385 178.956 176.600 -0.048 0.000 0.984 50 E CA 0.845 57.259 56.400 0.024 0.000 0.806 50 E CB 0.040 29.790 29.700 0.083 0.000 0.750 50 E HN 0.128 nan 8.360 nan 0.000 0.458 51 R N 0.663 121.160 120.500 -0.006 0.000 2.066 51 R HA -0.020 4.319 4.340 -0.000 0.000 0.232 51 R C 0.896 177.175 176.300 -0.035 0.000 1.131 51 R CA 0.898 56.989 56.100 -0.013 0.000 0.955 51 R CB -0.760 29.549 30.300 0.015 0.000 0.851 51 R HN 0.007 nan 8.270 nan 0.000 0.432 55 N N 1.880 120.532 118.700 -0.080 0.000 2.084 55 N HA -0.038 4.702 4.740 -0.000 0.000 0.190 55 N C 2.145 177.643 175.510 -0.020 0.000 1.030 55 N CA 1.088 54.122 53.050 -0.026 0.000 0.849 55 N CB -0.246 38.245 38.487 0.007 0.000 1.012 55 N HN 0.146 nan 8.380 nan 0.000 0.423 56 L N 1.209 122.410 121.223 -0.036 0.000 2.012 56 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 56 L C 2.502 179.354 176.870 -0.031 0.000 1.073 56 L CA 1.315 56.151 54.840 -0.007 0.000 0.748 56 L CB -0.390 41.672 42.059 0.005 0.000 0.891 56 L HN 0.215 nan 8.230 nan 0.000 0.431 57 K N 0.175 120.520 120.400 -0.091 0.000 2.044 57 K HA -0.247 4.073 4.320 -0.000 0.000 0.210 57 K C 2.098 178.681 176.600 -0.028 0.000 1.049 57 K CA 1.635 57.880 56.287 -0.069 0.000 0.927 57 K CB -0.139 32.313 32.500 -0.080 0.000 0.713 57 K HN 0.294 nan 8.250 nan 0.000 0.443 58 A N 0.556 123.362 122.820 -0.023 0.000 1.877 58 A HA -0.110 4.209 4.320 -0.000 0.000 0.216 58 A C 2.272 179.859 177.584 0.006 0.000 1.186 58 A CA 1.739 53.773 52.037 -0.006 0.000 0.620 58 A CB -0.691 18.306 19.000 -0.004 0.000 0.822 58 A HN 0.187 nan 8.150 nan 0.000 0.443 59 V N 0.121 120.045 119.914 0.015 0.000 2.261 59 V HA -0.267 3.852 4.120 -0.000 0.000 0.246 59 V C 2.595 178.708 176.094 0.031 0.000 1.047 59 V CA 2.017 64.336 62.300 0.031 0.000 1.015 59 V CB -0.861 30.992 31.823 0.051 0.000 0.642 59 V HN 0.564 nan 8.190 nan 0.000 0.446 60 L N -0.372 120.869 121.223 0.029 0.000 2.012 60 L HA -0.244 4.095 4.340 -0.000 0.000 0.210 60 L C 2.611 179.491 176.870 0.017 0.000 1.073 60 L CA 1.883 56.740 54.840 0.029 0.000 0.748 60 L CB -0.634 41.442 42.059 0.028 0.000 0.891 60 L HN 0.392 nan 8.230 nan 0.000 0.431 61 E N -0.088 120.116 120.200 0.008 0.000 2.058 61 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 61 E C 2.272 178.876 176.600 0.006 0.000 0.997 61 E CA 1.197 57.599 56.400 0.003 0.000 0.801 61 E CB -0.221 29.478 29.700 -0.002 0.000 0.746 61 E HN 0.507 nan 8.360 nan 0.000 0.450 62 A N 1.111 123.937 122.820 0.010 0.000 2.024 62 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 62 A C 2.197 179.790 177.584 0.015 0.000 1.164 62 A CA 1.524 53.568 52.037 0.011 0.000 0.643 62 A CB -0.407 18.601 19.000 0.013 0.000 0.806 62 A HN 0.274 nan 8.150 nan 0.000 0.451 63 A N -1.579 121.253 122.820 0.020 0.000 2.259 63 A HA 0.422 4.742 4.320 -0.000 0.000 0.208 63 A C 1.666 179.260 177.584 0.015 0.000 1.201 63 A CA 1.043 53.095 52.037 0.025 0.000 0.824 63 A CB -1.067 17.955 19.000 0.037 0.000 0.838 63 A HN 1.876 nan 8.150 nan 0.000 0.485 64 G N -0.908 107.897 108.800 0.008 0.000 2.176 64 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.252 64 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.252 64 G C 0.394 175.292 174.900 -0.004 0.000 1.024 64 G CA 0.901 46.002 45.100 0.001 0.000 0.755 64 G HN 1.075 nan 8.290 nan 0.000 0.507 65 S N -1.686 114.014 115.700 -0.000 0.000 4.094 65 S HA 0.993 5.463 4.470 -0.000 0.000 0.236 65 S C 0.534 175.134 174.600 -0.000 0.000 1.056 65 S CA 0.719 58.917 58.200 -0.004 0.000 1.564 65 S CB 1.591 64.792 63.200 0.002 0.000 1.097 65 S HN 2.095 nan 8.310 nan 0.000 0.734 66 G N -0.264 108.540 108.800 0.007 0.000 2.322 66 G HA2 0.328 4.288 3.960 -0.000 0.000 0.295 66 G HA3 0.328 4.288 3.960 -0.000 0.000 0.295 66 G C -0.249 174.663 174.900 0.019 0.000 1.369 66 G CA -0.466 44.636 45.100 0.004 0.000 0.821 66 G HN 0.594 nan 8.290 nan 0.000 0.536 67 L N 0.703 121.922 121.223 -0.007 0.000 2.141 67 L HA -0.002 4.338 4.340 -0.000 0.000 0.209 67 L C 3.035 179.948 176.870 0.072 0.000 1.094 67 L CA 1.912 56.745 54.840 -0.013 0.000 0.763 67 L CB -0.205 41.742 42.059 -0.187 0.000 0.908 67 L HN 0.659 nan 8.230 nan 0.000 0.437 68 S N -0.624 115.095 115.700 0.032 0.000 2.515 68 S HA -0.050 4.420 4.470 -0.000 0.000 0.231 68 S C 1.730 176.362 174.600 0.053 0.000 0.987 68 S CA 0.305 58.530 58.200 0.043 0.000 0.936 68 S CB -0.149 63.050 63.200 -0.001 0.000 0.766 68 S HN 0.387 nan 8.310 nan 0.000 0.528 69 R N 0.915 121.447 120.500 0.054 0.000 2.427 69 R HA 0.328 4.668 4.340 -0.000 0.000 0.262 69 R C -0.522 175.819 176.300 0.068 0.000 0.943 69 R CA -0.062 56.061 56.100 0.038 0.000 1.081 69 R CB 0.299 30.602 30.300 0.005 0.000 1.166 69 R HN 0.307 nan 8.270 nan 0.000 0.534 70 V N 2.342 122.333 119.914 0.129 0.000 2.508 70 V HA -0.013 4.107 4.120 -0.000 0.000 0.281 70 V C 1.557 177.714 176.094 0.105 0.000 1.041 70 V CA 0.125 62.513 62.300 0.146 0.000 1.016 70 V CB 1.515 33.502 31.823 0.272 0.000 0.984 70 V HN 0.102 nan 8.190 nan 0.000 0.478 71 V N 1.523 121.490 119.914 0.088 0.000 3.621 71 V HA 0.342 4.462 4.120 -0.000 0.000 0.263 71 V C 0.347 176.470 176.094 0.048 0.000 1.272 71 V CA 0.501 62.848 62.300 0.078 0.000 1.080 71 V CB 0.023 31.919 31.823 0.120 0.000 0.816 71 V HN 0.842 nan 8.190 nan 0.000 0.451 72 Q N 1.131 120.952 119.800 0.034 0.000 2.386 72 Q HA 0.529 4.869 4.340 -0.000 0.000 0.274 72 Q C -1.451 174.556 176.000 0.012 0.000 1.011 72 Q CA 0.081 55.891 55.803 0.011 0.000 0.867 72 Q CB 2.635 31.377 28.738 0.008 0.000 1.409 72 Q HN 0.590 nan 8.270 nan 0.000 0.395 73 T N -0.377 114.174 114.554 -0.005 0.000 2.900 73 T HA 0.637 4.987 4.350 -0.000 0.000 0.295 73 T C -0.738 173.937 174.700 -0.042 0.000 1.044 73 T CA -0.571 61.539 62.100 0.016 0.000 0.995 73 T CB 1.884 70.789 68.868 0.061 0.000 1.072 73 T HN 0.368 nan 8.240 nan 0.000 0.473 74 T N 2.295 116.803 114.554 -0.077 0.000 2.842 74 T HA 0.484 4.834 4.350 -0.000 0.000 0.308 74 T C -0.378 174.045 174.700 -0.461 0.000 1.041 74 T CA -0.518 61.409 62.100 -0.288 0.000 0.964 74 T CB -0.157 68.575 68.868 -0.226 0.000 0.972 74 T HN 0.907 nan 8.240 nan 0.000 0.460 75 C N 4.420 123.424 119.300 -0.492 0.000 2.281 75 C HA 0.635 5.095 4.460 -0.000 0.000 0.325 75 C C -0.174 174.454 174.990 -0.603 0.000 1.282 75 C CA -1.197 57.570 59.018 -0.418 0.000 1.640 75 C CB -1.330 26.293 27.740 -0.194 0.000 2.288 75 C HN 0.799 nan 8.230 nan 0.000 0.507 76 F N 3.317 123.183 119.950 -0.140 0.000 2.444 76 F HA 0.688 5.215 4.527 -0.001 0.000 0.342 76 F C 0.206 175.888 175.800 -0.197 0.000 1.121 76 F CA -0.616 57.302 58.000 -0.136 0.000 0.997 76 F CB 0.679 39.632 39.000 -0.078 0.000 1.130 76 F HN 0.269 nan 8.300 nan 0.000 0.454 77 L N 2.184 123.393 121.223 -0.023 0.000 2.333 77 L HA 0.611 4.951 4.340 -0.000 0.000 0.269 77 L C 0.821 177.684 176.870 -0.010 0.000 1.010 77 L CA -0.898 53.894 54.840 -0.081 0.000 0.818 77 L CB 2.053 44.028 42.059 -0.140 0.000 1.306 77 L HN 0.775 nan 8.230 nan 0.000 0.430 78 A N 0.467 123.280 122.820 -0.011 0.000 2.218 78 A HA 0.117 4.437 4.320 -0.000 0.000 0.209 78 A C 0.141 177.725 177.584 0.001 0.000 1.168 78 A CA 0.894 52.930 52.037 -0.002 0.000 0.804 78 A CB -0.310 18.689 19.000 -0.002 0.000 0.834 78 A HN 0.819 nan 8.150 nan 0.000 0.482 82 D N 0.393 120.856 120.400 0.105 0.000 2.340 82 D HA 0.074 4.714 4.640 -0.000 0.000 0.220 82 D C 1.410 177.813 176.300 0.172 0.000 1.039 82 D CA -0.033 54.035 54.000 0.112 0.000 0.866 82 D CB -0.090 40.757 40.800 0.078 0.000 0.913 82 D HN 0.023 nan 8.370 nan 0.000 0.523 83 F N 2.248 122.240 119.950 0.070 0.000 2.065 83 F HA -0.127 4.400 4.527 -0.001 0.000 0.298 83 F C -0.934 174.958 175.800 0.154 0.000 1.112 83 F CA 1.298 59.374 58.000 0.128 0.000 1.212 83 F CB -1.184 37.854 39.000 0.062 0.000 0.975 83 F HN -0.007 nan 8.300 nan 0.000 0.476 84 P HA -0.187 nan 4.420 nan 0.000 0.214 84 P C 1.757 179.010 177.300 -0.079 0.000 1.169 84 P CA 2.603 65.701 63.100 -0.004 0.000 0.908 84 P CB -0.607 31.138 31.700 0.076 0.000 0.791 85 G N -1.451 107.348 108.800 -0.001 0.000 2.418 85 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 85 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 85 G C 1.450 176.350 174.900 -0.000 0.000 1.158 85 G CA 0.506 45.612 45.100 0.010 0.000 0.771 85 G HN 0.248 nan 8.290 nan 0.000 0.545 86 F N 1.904 121.772 119.950 -0.137 0.000 2.046 86 F HA -0.156 4.371 4.527 -0.000 0.000 0.297 86 F C 2.469 178.152 175.800 -0.196 0.000 1.123 86 F CA 1.928 59.843 58.000 -0.141 0.000 1.199 86 F CB -0.258 38.638 39.000 -0.173 0.000 0.972 86 F HN 0.182 nan 8.300 nan 0.000 0.474 87 N N 0.732 119.019 118.700 -0.688 0.000 2.104 87 N HA -0.270 4.470 4.740 -0.000 0.000 0.190 87 N C 1.889 177.192 175.510 -0.346 0.000 1.024 87 N CA 1.756 54.358 53.050 -0.747 0.000 0.853 87 N CB -0.492 37.446 38.487 -0.914 0.000 1.008 87 N HN 0.643 nan 8.380 nan 0.000 0.424 88 E N -0.331 119.730 120.200 -0.231 0.000 2.033 88 E HA -0.172 4.178 4.350 -0.000 0.000 0.199 88 E C 1.759 178.317 176.600 -0.071 0.000 1.011 88 E CA 1.787 58.120 56.400 -0.112 0.000 0.815 88 E CB -0.048 29.610 29.700 -0.070 0.000 0.755 88 E HN 0.180 nan 8.360 nan 0.000 0.451 89 V N 0.476 120.354 119.914 -0.059 0.000 2.343 89 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 89 V C 2.198 178.347 176.094 0.092 0.000 1.051 89 V CA 2.088 64.408 62.300 0.033 0.000 1.036 89 V CB -0.892 30.972 31.823 0.070 0.000 0.654 89 V HN 0.405 nan 8.190 nan 0.000 0.451 90 Y N 1.635 121.810 120.300 -0.209 0.000 2.114 90 Y HA -0.320 4.229 4.550 -0.000 0.000 0.282 90 Y C 2.435 178.391 175.900 0.093 0.000 1.165 90 Y CA 1.899 59.920 58.100 -0.133 0.000 1.148 90 Y CB -0.481 37.621 38.460 -0.596 0.000 0.972 90 Y HN 0.168 nan 8.280 nan 0.000 0.504 91 A N 0.283 123.182 122.820 0.132 0.000 2.076 91 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 91 A C 2.205 179.794 177.584 0.009 0.000 1.160 91 A CA 1.608 53.685 52.037 0.067 0.000 0.653 91 A CB -0.586 18.409 19.000 -0.008 0.000 0.801 91 A HN 0.588 nan 8.150 nan 0.000 0.455 92 R N -1.817 118.634 120.500 -0.081 0.000 2.075 92 R HA -0.110 4.229 4.340 -0.000 0.000 0.232 92 R C 1.562 177.592 176.300 -0.449 0.000 1.126 92 R CA 1.777 57.702 56.100 -0.292 0.000 0.963 92 R CB -0.388 29.621 30.300 -0.485 0.000 0.858 92 R HN 0.690 nan 8.270 nan 0.000 0.435 93 Y N -1.033 119.095 120.300 -0.287 0.000 2.523 93 Y HA 0.124 4.673 4.550 -0.001 0.000 0.279 93 Y C 0.391 175.892 175.900 -0.664 0.000 1.139 93 Y CA 0.029 57.825 58.100 -0.507 0.000 1.296 93 Y CB 0.180 38.213 38.460 -0.712 0.000 1.045 93 Y HN -0.142 nan 8.280 nan 0.000 0.538 94 F N -0.751 119.188 119.950 -0.018 0.000 2.432 94 F HA 0.526 5.053 4.527 -0.001 0.000 0.329 94 F C 0.444 176.357 175.800 0.187 0.000 1.076 94 F CA -0.696 57.341 58.000 0.060 0.000 1.018 94 F CB 1.465 40.473 39.000 0.013 0.000 1.201 94 F HN -0.408 nan 8.300 nan 0.000 0.489 95 T N 2.056 116.756 114.554 0.244 0.000 2.906 95 T HA 0.396 4.746 4.350 -0.000 0.000 0.295 95 T C -2.800 171.608 174.700 -0.486 0.000 1.061 95 T CA -1.670 60.369 62.100 -0.102 0.000 1.000 95 T CB 2.184 71.012 68.868 -0.066 0.000 1.103 95 T HN 0.122 nan 8.240 nan 0.000 0.486 96 P HA 0.283 nan 4.420 nan 0.000 0.271 96 P C -2.465 174.672 177.300 -0.272 0.000 1.220 96 P CA -1.023 61.686 63.100 -0.652 0.000 0.768 96 P CB -0.360 31.057 31.700 -0.471 0.000 0.848 97 P HA 0.137 nan 4.420 nan 0.000 0.276 97 P C -0.730 176.515 177.300 -0.091 0.000 1.253 97 P CA -0.052 62.970 63.100 -0.130 0.000 0.766 97 P CB 0.136 31.813 31.700 -0.037 0.000 0.845 98 Y N 3.498 123.828 120.300 0.050 0.000 2.457 98 Y HA 0.166 4.716 4.550 -0.000 0.000 0.341 98 Y C -1.239 174.669 175.900 0.015 0.000 1.240 98 Y CA -1.648 56.483 58.100 0.051 0.000 1.437 98 Y CB -0.468 38.029 38.460 0.061 0.000 1.328 98 Y HN 0.377 nan 8.280 nan 0.000 0.588 99 P HA 0.139 nan 4.420 nan 0.000 0.272 99 P C -1.125 176.199 177.300 0.040 0.000 1.230 99 P CA -0.357 62.763 63.100 0.034 0.000 0.788 99 P CB 0.572 32.199 31.700 -0.122 0.000 0.949 100 A N 2.206 125.042 122.820 0.027 0.000 2.351 100 A HA 0.499 4.818 4.320 -0.000 0.000 0.257 100 A C 0.195 177.773 177.584 -0.010 0.000 1.087 100 A CA 0.067 52.115 52.037 0.017 0.000 0.798 100 A CB -0.022 18.987 19.000 0.016 0.000 1.033 100 A HN 0.585 nan 8.150 nan 0.000 0.488 101 R N 0.169 120.655 120.500 -0.023 0.000 2.698 101 R HA 0.637 4.977 4.340 -0.000 0.000 0.275 101 R C -1.448 174.811 176.300 -0.068 0.000 1.001 101 R CA -0.299 55.769 56.100 -0.053 0.000 0.896 101 R CB 2.057 32.310 30.300 -0.077 0.000 1.218 101 R HN 1.052 nan 8.270 nan 0.000 0.462 102 A N 2.023 124.782 122.820 -0.101 0.000 2.359 102 A HA 0.596 4.916 4.320 -0.000 0.000 0.303 102 A C -1.204 176.272 177.584 -0.179 0.000 1.066 102 A CA -0.520 51.443 52.037 -0.123 0.000 0.730 102 A CB 1.976 20.902 19.000 -0.123 0.000 1.211 102 A HN 0.590 nan 8.150 nan 0.000 0.439 103 T N 1.439 115.902 114.554 -0.152 0.000 2.841 103 T HA 0.707 5.056 4.350 -0.000 0.000 0.283 103 T C -0.677 173.930 174.700 -0.155 0.000 1.000 103 T CA -0.408 61.596 62.100 -0.160 0.000 0.977 103 T CB 1.534 70.381 68.868 -0.035 0.000 0.979 103 T HN 0.706 nan 8.240 nan 0.000 0.446 104 V N 1.036 120.862 119.914 -0.147 0.000 3.178 104 V HA 0.812 4.932 4.120 -0.000 0.000 0.302 104 V C -0.905 175.186 176.094 -0.005 0.000 1.262 104 V CA -1.247 61.019 62.300 -0.057 0.000 1.030 104 V CB 2.281 34.112 31.823 0.013 0.000 1.074 104 V HN 1.075 nan 8.190 nan 0.000 0.438 105 A N 2.206 125.029 122.820 0.005 0.000 2.276 105 A HA 0.873 5.193 4.320 -0.000 0.000 0.316 105 A C -0.418 177.187 177.584 0.035 0.000 1.229 105 A CA -0.406 51.639 52.037 0.013 0.000 0.851 105 A CB 1.110 20.107 19.000 -0.006 0.000 1.165 105 A HN 1.476 nan 8.150 nan 0.000 0.513 106 V N 1.047 120.987 119.914 0.042 0.000 3.177 106 V HA 0.528 4.648 4.120 -0.000 0.000 0.319 106 V C 1.311 177.398 176.094 -0.011 0.000 1.125 106 V CA -0.548 61.762 62.300 0.016 0.000 1.029 106 V CB 1.413 33.231 31.823 -0.008 0.000 1.119 106 V HN 0.959 nan 8.190 nan 0.000 0.452 107 K N 0.665 121.050 120.400 -0.026 0.000 2.026 107 K HA 0.235 4.555 4.320 -0.000 0.000 0.208 107 K C 0.586 177.167 176.600 -0.031 0.000 1.048 107 K CA 1.751 58.022 56.287 -0.027 0.000 0.929 107 K CB -0.096 32.384 32.500 -0.032 0.000 0.713 107 K HN 1.156 nan 8.250 nan 0.000 0.439 108 A N -0.107 122.685 122.820 -0.047 0.000 2.604 108 A HA 0.566 4.886 4.320 -0.000 0.000 0.295 108 A C -1.545 175.997 177.584 -0.069 0.000 1.067 108 A CA -0.906 51.103 52.037 -0.047 0.000 0.683 108 A CB 1.086 20.060 19.000 -0.042 0.000 1.281 108 A HN 0.138 nan 8.150 nan 0.000 0.407 109 L N 0.687 121.877 121.223 -0.056 0.000 2.303 109 L HA 0.548 4.887 4.340 -0.000 0.000 0.266 109 L C -2.306 174.530 176.870 -0.056 0.000 1.011 109 L CA -2.376 52.423 54.840 -0.067 0.000 0.818 109 L CB 1.958 43.994 42.059 -0.037 0.000 1.326 109 L HN 0.440 nan 8.230 nan 0.000 0.435 110 P HA 0.036 nan 4.420 nan 0.000 0.265 110 P C -0.492 176.792 177.300 -0.028 0.000 1.187 110 P CA 0.104 63.173 63.100 -0.053 0.000 0.766 110 P CB 0.265 31.928 31.700 -0.062 0.000 0.820 111 R N 2.353 122.839 120.500 -0.022 0.000 3.502 111 R HA -0.243 4.097 4.340 -0.000 0.000 0.266 111 R C 1.146 177.443 176.300 -0.006 0.000 1.077 111 R CA 0.589 56.683 56.100 -0.010 0.000 0.718 111 R CB -2.564 27.735 30.300 -0.001 0.000 1.120 111 R HN 0.973 nan 8.270 nan 0.000 0.457 112 G N -0.951 107.842 108.800 -0.012 0.000 2.200 112 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.268 112 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.268 112 G C 0.465 175.364 174.900 -0.001 0.000 0.986 112 G CA 0.354 45.450 45.100 -0.007 0.000 0.677 112 G HN 0.342 nan 8.290 nan 0.000 0.532 113 V N 0.847 120.761 119.914 0.001 0.000 3.287 113 V HA 0.244 4.364 4.120 -0.000 0.000 0.306 113 V C 1.953 178.053 176.094 0.010 0.000 1.103 113 V CA 1.098 63.404 62.300 0.010 0.000 1.159 113 V CB 1.139 32.971 31.823 0.015 0.000 1.036 113 V HN 0.632 nan 8.190 nan 0.000 0.487 114 R N 1.683 122.194 120.500 0.019 0.000 2.397 114 R HA 0.403 4.743 4.340 -0.000 0.000 0.241 114 R C -0.321 175.982 176.300 0.005 0.000 0.914 114 R CA 0.098 56.206 56.100 0.014 0.000 1.071 114 R CB 0.680 30.993 30.300 0.022 0.000 1.116 114 R HN 0.409 nan 8.270 nan 0.000 0.524 115 V N 0.601 120.527 119.914 0.020 0.000 2.891 115 V HA 0.407 4.527 4.120 -0.000 0.000 0.304 115 V C -2.009 174.122 176.094 0.061 0.000 1.171 115 V CA -0.666 61.639 62.300 0.007 0.000 0.943 115 V CB 2.352 34.195 31.823 0.033 0.000 1.037 115 V HN 0.352 nan 8.190 nan 0.000 0.427 116 E N 4.131 124.386 120.200 0.093 0.000 2.290 116 E HA 0.752 5.102 4.350 -0.000 0.000 0.274 116 E C -2.173 174.557 176.600 0.217 0.000 0.889 116 E CA -0.566 55.932 56.400 0.163 0.000 0.760 116 E CB 2.482 32.288 29.700 0.177 0.000 1.206 116 E HN 0.580 nan 8.360 nan 0.000 0.419 117 V N 2.412 122.454 119.914 0.212 0.000 2.623 117 V HA 0.714 4.834 4.120 -0.000 0.000 0.304 117 V C -0.489 175.727 176.094 0.202 0.000 1.054 117 V CA -0.622 61.805 62.300 0.211 0.000 0.882 117 V CB 1.389 33.390 31.823 0.297 0.000 1.002 117 V HN 0.780 nan 8.190 nan 0.000 0.424 118 A N 3.580 126.511 122.820 0.184 0.000 2.337 118 A HA 1.003 5.323 4.320 -0.000 0.000 0.331 118 A C -0.234 177.437 177.584 0.145 0.000 1.137 118 A CA -0.265 51.879 52.037 0.179 0.000 0.807 118 A CB 1.621 20.747 19.000 0.211 0.000 1.250 118 A HN 1.729 nan 8.150 nan 0.000 0.468 119 C N -0.847 118.540 119.300 0.145 0.000 3.318 119 C HA 0.855 5.315 4.460 -0.000 0.000 0.322 119 C C -1.219 173.824 174.990 0.089 0.000 1.398 119 C CA -0.662 58.425 59.018 0.116 0.000 1.339 119 C CB 0.775 28.601 27.740 0.143 0.000 1.668 119 C HN 0.847 nan 8.230 nan 0.000 0.462 120 V N 1.713 121.651 119.914 0.040 0.000 2.531 120 V HA 0.862 4.982 4.120 -0.000 0.000 0.301 120 V C 0.417 176.520 176.094 0.015 0.000 1.034 120 V CA 0.452 62.717 62.300 -0.057 0.000 0.865 120 V CB 1.269 33.002 31.823 -0.151 0.000 0.995 120 V HN 1.541 nan 8.190 nan 0.000 0.424 121 A N 4.617 127.448 122.820 0.018 0.000 2.430 121 A HA 0.920 5.240 4.320 -0.000 0.000 0.300 121 A C -1.006 176.606 177.584 0.046 0.000 1.124 121 A CA -0.776 51.298 52.037 0.062 0.000 0.766 121 A CB 1.363 20.394 19.000 0.053 0.000 1.328 121 A HN 0.754 nan 8.150 nan 0.000 0.424 122 L N 1.291 122.496 121.223 -0.031 0.000 2.349 122 L HA 0.495 4.835 4.340 -0.000 0.000 0.275 122 L C 0.963 177.745 176.870 -0.146 0.000 1.115 122 L CA -0.308 54.408 54.840 -0.206 0.000 0.820 122 L CB 1.304 43.237 42.059 -0.209 0.000 1.135 122 L HN 0.874 nan 8.230 nan 0.000 0.445 123 A N 3.381 126.089 122.820 -0.187 0.000 2.313 123 A HA 0.452 4.772 4.320 -0.000 0.000 0.261 123 A C -0.083 177.442 177.584 -0.099 0.000 1.090 123 A CA -0.436 51.541 52.037 -0.100 0.000 0.807 123 A CB 0.523 19.476 19.000 -0.078 0.000 1.055 123 A HN 0.670 nan 8.150 nan 0.000 0.492 124 E N 0.000 120.164 120.200 -0.060 0.000 2.725 124 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 124 E CA 0.000 56.368 56.400 -0.053 0.000 0.976 124 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440