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 2q3l_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXSSNLHGIA IGIERSQDDF YLAFKAVGKL THEDYEQXTP LLESALAGIX DATA SEQUENCE XXXIVALIDI TELDGLSLHA AWDDLKLGLK HGKEFKRVAI IGQGELQEWA DATA SEQUENCE TRVANWFTPG EFKFFEDKRD ALDWLC 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.904 174.900 0.006 0.000 0.946 0 G CA 0.000 45.103 45.100 0.004 0.000 0.502 3 S N 1.081 116.802 115.700 0.035 0.000 2.828 3 S HA 0.359 4.829 4.470 -0.000 0.000 0.240 3 S C -0.589 174.048 174.600 0.062 0.000 0.912 3 S CA -0.670 57.559 58.200 0.048 0.000 1.100 3 S CB -0.202 63.019 63.200 0.034 0.000 1.271 3 S HN 0.633 nan 8.310 nan 0.000 0.476 4 N N 1.869 120.613 118.700 0.074 0.000 2.479 4 N HA 0.201 4.941 4.740 -0.000 0.000 0.257 4 N C -0.341 175.257 175.510 0.148 0.000 1.232 4 N CA -0.313 52.788 53.050 0.085 0.000 0.920 4 N CB 0.505 39.030 38.487 0.064 0.000 1.105 4 N HN 0.314 nan 8.380 nan 0.000 0.444 5 L N 2.614 123.900 121.223 0.105 0.000 2.331 5 L HA 0.243 4.583 4.340 -0.000 0.000 0.278 5 L C -0.203 176.751 176.870 0.140 0.000 1.106 5 L CA 0.100 54.984 54.840 0.073 0.000 0.824 5 L CB -0.050 42.025 42.059 0.027 0.000 1.142 5 L HN 0.759 nan 8.230 nan 0.000 0.443 6 H N 2.410 121.483 119.070 0.005 0.000 3.046 6 H HA 0.937 5.493 4.556 0.000 0.000 0.361 6 H C -0.490 174.833 175.328 -0.009 0.000 1.235 6 H CA -0.584 55.467 56.048 0.004 0.000 1.146 6 H CB 1.469 31.237 29.762 0.010 0.000 1.859 6 H HN 0.857 nan 8.280 nan 0.000 0.548 7 G N 0.269 109.082 108.800 0.023 0.000 2.341 7 G HA2 0.346 4.306 3.960 -0.000 0.000 0.293 7 G HA3 0.346 4.306 3.960 -0.000 0.000 0.293 7 G C -1.973 172.906 174.900 -0.036 0.000 1.298 7 G CA -0.669 44.400 45.100 -0.051 0.000 0.868 7 G HN 0.724 nan 8.290 nan 0.000 0.540 8 I N 0.753 121.279 120.570 -0.072 0.000 2.447 8 I HA 0.618 4.788 4.170 -0.000 0.000 0.287 8 I C 0.455 176.550 176.117 -0.037 0.000 1.023 8 I CA -0.952 60.318 61.300 -0.050 0.000 1.083 8 I CB 1.963 39.898 38.000 -0.110 0.000 1.245 8 I HN 0.816 nan 8.210 nan 0.000 0.434 9 A N 7.540 130.354 122.820 -0.010 0.000 2.290 9 A HA 0.826 5.146 4.320 -0.000 0.000 0.310 9 A C -0.729 176.819 177.584 -0.059 0.000 1.202 9 A CA -0.369 51.648 52.037 -0.033 0.000 0.837 9 A CB 0.967 19.955 19.000 -0.021 0.000 1.139 9 A HN 0.785 nan 8.150 nan 0.000 0.509 10 I N 1.378 121.869 120.570 -0.131 0.000 2.769 10 I HA 0.794 4.964 4.170 -0.000 0.000 0.298 10 I C -0.052 175.918 176.117 -0.244 0.000 1.128 10 I CA -0.116 61.014 61.300 -0.284 0.000 1.031 10 I CB 2.378 40.171 38.000 -0.345 0.000 1.235 10 I HN 0.948 nan 8.210 nan 0.000 0.423 11 G N 6.265 114.882 108.800 -0.305 0.000 2.387 11 G HA2 0.367 4.327 3.960 -0.000 0.000 0.294 11 G HA3 0.367 4.327 3.960 -0.000 0.000 0.294 11 G C -1.830 172.917 174.900 -0.255 0.000 1.509 11 G CA -0.775 44.187 45.100 -0.229 0.000 0.806 11 G HN 0.579 nan 8.290 nan 0.000 0.546 12 I N 0.723 121.164 120.570 -0.216 0.000 2.396 12 I HA 0.441 4.611 4.170 -0.000 0.000 0.292 12 I C 0.286 176.260 176.117 -0.239 0.000 0.999 12 I CA -0.263 60.898 61.300 -0.230 0.000 1.310 12 I CB 1.594 39.478 38.000 -0.193 0.000 1.404 12 I HN 0.443 nan 8.210 nan 0.000 0.496 13 E N 4.826 124.773 120.200 -0.422 0.000 2.392 13 E HA 0.516 4.866 4.350 -0.000 0.000 0.269 13 E C -1.086 175.354 176.600 -0.266 0.000 0.924 13 E CA -1.098 55.055 56.400 -0.410 0.000 0.784 13 E CB 2.528 31.866 29.700 -0.602 0.000 1.292 13 E HN 0.521 nan 8.360 nan 0.000 0.447 14 R N -0.384 120.082 120.500 -0.056 0.000 2.604 14 R HA 0.654 4.994 4.340 -0.000 0.000 0.287 14 R C -0.747 175.565 176.300 0.021 0.000 0.970 14 R CA -0.735 55.264 56.100 -0.168 0.000 0.946 14 R CB 1.700 31.873 30.300 -0.211 0.000 1.127 14 R HN 0.299 nan 8.270 nan 0.000 0.473 15 S N 1.875 117.529 115.700 -0.077 0.000 2.496 15 S HA 0.241 4.711 4.470 -0.000 0.000 0.221 15 S C -0.825 173.693 174.600 -0.137 0.000 1.260 15 S CA 0.074 58.248 58.200 -0.045 0.000 1.181 15 S CB 0.595 63.776 63.200 -0.032 0.000 1.136 15 S HN 0.826 nan 8.310 nan 0.000 0.467 16 Q N 2.507 122.228 119.800 -0.133 0.000 1.036 16 Q HA -0.169 4.171 4.340 -0.000 0.000 0.297 16 Q C -0.904 174.969 176.000 -0.210 0.000 1.037 16 Q CA 1.144 56.869 55.803 -0.130 0.000 0.664 16 Q CB -1.481 27.196 28.738 -0.101 0.000 4.508 16 Q HN 0.867 nan 8.270 nan 0.000 0.433 17 D N 1.910 122.200 120.400 -0.183 0.000 3.139 17 D HA 0.516 5.156 4.640 -0.000 0.000 0.268 17 D C -0.820 175.321 176.300 -0.267 0.000 1.322 17 D CA 0.173 54.049 54.000 -0.207 0.000 0.940 17 D CB 0.030 40.782 40.800 -0.081 0.000 1.050 17 D HN 0.366 nan 8.370 nan 0.000 0.503 18 D N 0.097 120.204 120.400 -0.489 0.000 2.927 18 D HA 0.269 4.909 4.640 -0.000 0.000 0.219 18 D C -1.160 174.807 176.300 -0.555 0.000 1.248 18 D CA -0.419 53.370 54.000 -0.353 0.000 0.861 18 D CB 1.623 42.327 40.800 -0.161 0.000 1.677 18 D HN -0.149 nan 8.370 nan 0.000 0.511 19 F N 2.212 122.200 119.950 0.063 0.000 2.522 19 F HA 0.551 5.078 4.527 -0.000 0.000 0.324 19 F C 0.016 175.901 175.800 0.141 0.000 1.077 19 F CA -0.763 57.271 58.000 0.057 0.000 0.944 19 F CB 1.396 40.373 39.000 -0.039 0.000 1.175 19 F HN 0.211 nan 8.300 nan 0.000 0.468 20 Y N 0.220 120.625 120.300 0.175 0.000 2.644 20 Y HA 0.789 5.339 4.550 -0.000 0.000 0.338 20 Y C -2.002 173.958 175.900 0.101 0.000 1.119 20 Y CA -2.052 56.117 58.100 0.115 0.000 1.060 20 Y CB 0.827 39.331 38.460 0.072 0.000 1.294 20 Y HN 0.471 nan 8.280 nan 0.000 0.472 21 L N 2.699 124.033 121.223 0.184 0.000 2.272 21 L HA 0.871 5.211 4.340 -0.000 0.000 0.289 21 L C -0.508 176.396 176.870 0.057 0.000 1.032 21 L CA -0.799 54.052 54.840 0.020 0.000 0.810 21 L CB 0.528 42.688 42.059 0.168 0.000 1.205 21 L HN 0.912 nan 8.230 nan 0.000 0.422 22 A N 5.095 127.816 122.820 -0.165 0.000 2.292 22 A HA 0.772 5.092 4.320 -0.000 0.000 0.319 22 A C -1.230 176.216 177.584 -0.230 0.000 1.206 22 A CA -0.311 51.716 52.037 -0.016 0.000 0.835 22 A CB 0.223 19.230 19.000 0.012 0.000 1.164 22 A HN 0.578 nan 8.150 nan 0.000 0.505 23 F N 0.803 120.784 119.950 0.052 0.000 2.551 23 F HA 0.623 5.150 4.527 -0.000 0.000 0.316 23 F C 0.231 176.045 175.800 0.023 0.000 1.089 23 F CA -0.500 57.510 58.000 0.017 0.000 0.915 23 F CB 2.632 41.633 39.000 0.002 0.000 1.186 23 F HN 0.545 nan 8.300 nan 0.000 0.456 24 K N 1.983 122.494 120.400 0.186 0.000 2.507 24 K HA 0.829 5.149 4.320 -0.000 0.000 0.252 24 K C -1.538 175.119 176.600 0.096 0.000 0.943 24 K CA -0.534 55.825 56.287 0.120 0.000 0.808 24 K CB 1.562 34.105 32.500 0.071 0.000 1.142 24 K HN 0.745 nan 8.250 nan 0.000 0.426 25 A N 3.719 126.593 122.820 0.090 0.000 2.260 25 A HA 0.591 4.911 4.320 -0.000 0.000 0.314 25 A C -1.047 176.577 177.584 0.066 0.000 1.257 25 A CA -0.614 51.464 52.037 0.069 0.000 0.871 25 A CB 0.967 20.012 19.000 0.075 0.000 1.166 25 A HN 0.436 nan 8.150 nan 0.000 0.522 26 V N 2.773 122.722 119.914 0.059 0.000 2.540 26 V HA 0.770 4.890 4.120 -0.000 0.000 0.302 26 V C 0.902 177.051 176.094 0.092 0.000 1.035 26 V CA 0.645 62.983 62.300 0.064 0.000 0.873 26 V CB 0.763 32.612 31.823 0.043 0.000 0.992 26 V HN 2.067 nan 8.190 nan 0.000 0.428 27 G N 4.509 113.361 108.800 0.086 0.000 2.553 27 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.242 27 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.242 27 G C -0.316 174.632 174.900 0.081 0.000 1.277 27 G CA 0.209 45.367 45.100 0.097 0.000 0.910 27 G HN 0.929 nan 8.290 nan 0.000 0.576 28 K N 0.835 121.268 120.400 0.054 0.000 2.263 28 K HA 0.616 4.936 4.320 -0.000 0.000 0.282 28 K C 0.622 177.206 176.600 -0.026 0.000 1.089 28 K CA -0.423 55.861 56.287 -0.006 0.000 0.907 28 K CB -0.008 32.455 32.500 -0.062 0.000 1.148 28 K HN 0.510 nan 8.250 nan 0.000 0.470 29 L N 3.770 125.029 121.223 0.060 0.000 2.426 29 L HA 0.271 4.611 4.340 -0.000 0.000 0.271 29 L C 0.810 177.743 176.870 0.105 0.000 1.169 29 L CA -0.248 54.671 54.840 0.131 0.000 0.836 29 L CB 0.779 42.971 42.059 0.220 0.000 1.112 29 L HN 0.790 nan 8.230 nan 0.000 0.465 30 T N -3.086 111.551 114.554 0.139 0.000 2.910 30 T HA 0.204 4.554 4.350 -0.000 0.000 0.287 30 T C 0.784 175.612 174.700 0.212 0.000 1.050 30 T CA -0.594 61.576 62.100 0.116 0.000 1.011 30 T CB 1.458 70.356 68.868 0.050 0.000 1.195 30 T HN 0.644 nan 8.240 nan 0.000 0.540 31 H N 0.569 119.639 119.070 -0.001 0.000 2.352 31 H HA -0.076 4.480 4.556 0.000 0.000 0.299 31 H C 1.703 177.036 175.328 0.008 0.000 1.097 31 H CA 2.557 58.528 56.048 -0.127 0.000 1.311 31 H CB -0.245 29.175 29.762 -0.570 0.000 1.377 31 H HN 0.747 nan 8.280 nan 0.000 0.504 32 E N 0.358 120.494 120.200 -0.108 0.000 2.118 32 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 32 E C 1.953 178.504 176.600 -0.083 0.000 0.992 32 E CA 1.333 57.655 56.400 -0.130 0.000 0.804 32 E CB -0.230 29.476 29.700 0.009 0.000 0.741 32 E HN 0.608 nan 8.360 nan 0.000 0.458 33 D N -0.482 119.921 120.400 0.004 0.000 2.123 33 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 33 D C 1.781 177.983 176.300 -0.164 0.000 0.992 33 D CA 1.078 55.045 54.000 -0.055 0.000 0.833 33 D CB -0.394 40.399 40.800 -0.013 0.000 0.954 33 D HN 0.299 nan 8.370 nan 0.000 0.455 34 Y N 1.363 121.626 120.300 -0.062 0.000 2.242 34 Y HA -0.086 4.464 4.550 0.000 0.000 0.291 34 Y C 2.366 178.220 175.900 -0.077 0.000 1.137 34 Y CA 1.025 59.100 58.100 -0.041 0.000 1.181 34 Y CB -0.067 38.390 38.460 -0.005 0.000 0.989 34 Y HN 0.047 nan 8.280 nan 0.000 0.527 35 E N -0.033 120.119 120.200 -0.080 0.000 2.150 35 E HA -0.174 4.175 4.350 -0.000 0.000 0.193 35 E C 1.142 177.713 176.600 -0.049 0.000 0.985 35 E CA 0.340 56.683 56.400 -0.094 0.000 0.814 35 E CB 0.003 29.575 29.700 -0.213 0.000 0.752 35 E HN 0.467 nan 8.360 nan 0.000 0.466 39 P HA 0.008 nan 4.420 nan 0.000 0.217 39 P C 1.423 178.727 177.300 0.007 0.000 1.148 39 P CA 1.044 64.161 63.100 0.029 0.000 0.828 39 P CB -0.256 31.453 31.700 0.016 0.000 0.783 40 L N -1.435 119.784 121.223 -0.006 0.000 2.072 40 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 40 L C 2.592 179.440 176.870 -0.037 0.000 1.079 40 L CA 0.729 55.550 54.840 -0.032 0.000 0.752 40 L CB -1.074 40.955 42.059 -0.051 0.000 0.906 40 L HN -0.045 nan 8.230 nan 0.000 0.436 41 L N -0.070 121.148 121.223 -0.009 0.000 2.131 41 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 41 L C 2.259 179.105 176.870 -0.040 0.000 1.092 41 L CA 1.780 56.621 54.840 0.001 0.000 0.759 41 L CB -0.384 41.718 42.059 0.073 0.000 0.903 41 L HN 0.208 nan 8.230 nan 0.000 0.435 42 E N -0.954 119.234 120.200 -0.019 0.000 2.112 42 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 42 E C 2.258 178.851 176.600 -0.011 0.000 0.979 42 E CA 1.110 57.505 56.400 -0.009 0.000 0.814 42 E CB -0.090 29.644 29.700 0.056 0.000 0.762 42 E HN 0.712 nan 8.360 nan 0.000 0.460 43 S N 1.209 116.898 115.700 -0.017 0.000 2.356 43 S HA -0.163 4.307 4.470 -0.000 0.000 0.223 43 S C 2.305 176.877 174.600 -0.047 0.000 1.032 43 S CA 1.027 59.210 58.200 -0.029 0.000 1.005 43 S CB -0.350 62.830 63.200 -0.033 0.000 0.867 43 S HN 0.253 nan 8.310 nan 0.000 0.449 44 A N 2.117 124.902 122.820 -0.059 0.000 1.892 44 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 44 A C 2.397 179.941 177.584 -0.067 0.000 1.188 44 A CA 1.748 53.740 52.037 -0.075 0.000 0.631 44 A CB -1.013 17.936 19.000 -0.086 0.000 0.822 44 A HN 0.584 nan 8.150 nan 0.000 0.447 45 L N -1.115 120.074 121.223 -0.057 0.000 2.201 45 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 45 L C 2.992 179.836 176.870 -0.044 0.000 1.105 45 L CA 0.804 55.607 54.840 -0.063 0.000 0.775 45 L CB -0.426 41.590 42.059 -0.072 0.000 0.913 45 L HN 0.448 nan 8.230 nan 0.000 0.440 46 A N 0.039 122.841 122.820 -0.030 0.000 1.968 46 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 46 A C 2.347 179.907 177.584 -0.041 0.000 1.169 46 A CA 1.517 53.540 52.037 -0.023 0.000 0.638 46 A CB -0.835 18.157 19.000 -0.013 0.000 0.812 46 A HN 0.415 nan 8.150 nan 0.000 0.446 47 G N -0.326 108.440 108.800 -0.056 0.000 2.426 47 G HA2 0.322 4.282 3.960 -0.000 0.000 0.214 47 G HA3 0.322 4.282 3.960 -0.000 0.000 0.214 47 G C 0.897 175.745 174.900 -0.087 0.000 1.156 47 G CA 0.899 45.955 45.100 -0.074 0.000 0.802 47 G HN 0.708 nan 8.290 nan 0.000 0.534 54 V N 1.904 121.903 119.914 0.142 0.000 2.876 54 V HA 1.093 5.213 4.120 -0.000 0.000 0.312 54 V C 0.070 176.380 176.094 0.360 0.000 1.085 54 V CA -0.477 61.948 62.300 0.207 0.000 0.945 54 V CB 0.980 32.844 31.823 0.069 0.000 1.017 54 V HN 2.936 nan 8.190 nan 0.000 0.428 55 A N 3.657 126.682 122.820 0.341 0.000 2.527 55 A HA 0.949 5.269 4.320 -0.000 0.000 0.293 55 A C -1.308 176.421 177.584 0.241 0.000 1.117 55 A CA -0.805 51.453 52.037 0.368 0.000 0.723 55 A CB 2.044 21.257 19.000 0.356 0.000 1.313 55 A HN 1.671 nan 8.150 nan 0.000 0.411 56 L N 1.345 122.767 121.223 0.332 0.000 2.385 56 L HA 0.776 5.116 4.340 -0.000 0.000 0.273 56 L C -1.683 175.353 176.870 0.276 0.000 0.990 56 L CA -0.681 54.292 54.840 0.222 0.000 0.821 56 L CB 1.257 43.419 42.059 0.171 0.000 1.279 56 L HN 0.638 nan 8.230 nan 0.000 0.412 57 I N 4.419 125.087 120.570 0.164 0.000 2.411 57 I HA 0.277 4.447 4.170 -0.000 0.000 0.284 57 I C -0.906 175.284 176.117 0.123 0.000 1.012 57 I CA -0.511 60.880 61.300 0.153 0.000 1.119 57 I CB 1.652 39.671 38.000 0.031 0.000 1.261 57 I HN 0.531 nan 8.210 nan 0.000 0.448 58 D N 7.813 128.291 120.400 0.131 0.000 2.316 58 D HA 0.247 4.887 4.640 -0.000 0.000 0.245 58 D C 0.581 176.938 176.300 0.096 0.000 1.171 58 D CA -0.201 53.856 54.000 0.095 0.000 0.856 58 D CB 1.299 42.149 40.800 0.083 0.000 1.090 58 D HN 0.629 nan 8.370 nan 0.000 0.476 59 I N 1.124 121.754 120.570 0.099 0.000 3.974 59 I HA 0.104 4.274 4.170 -0.000 0.000 0.334 59 I C 1.535 177.715 176.117 0.106 0.000 1.437 59 I CA -0.361 61.004 61.300 0.109 0.000 1.113 59 I CB 0.143 38.223 38.000 0.133 0.000 1.063 59 I HN 0.167 nan 8.210 nan 0.000 0.400 60 T N -1.700 112.907 114.554 0.089 0.000 2.881 60 T HA -0.061 4.289 4.350 -0.000 0.000 0.270 60 T C 1.214 175.958 174.700 0.073 0.000 1.068 60 T CA 1.436 63.586 62.100 0.083 0.000 1.131 60 T CB -0.352 68.553 68.868 0.062 0.000 0.871 60 T HN 0.615 nan 8.240 nan 0.000 0.479 61 E N 0.040 120.281 120.200 0.067 0.000 2.624 61 E HA 0.316 4.666 4.350 -0.000 0.000 0.210 61 E C -0.524 176.115 176.600 0.064 0.000 0.997 61 E CA -0.461 55.974 56.400 0.060 0.000 0.999 61 E CB 0.472 30.202 29.700 0.050 0.000 1.040 61 E HN 0.324 nan 8.360 nan 0.000 0.469 62 L N 1.621 122.888 121.223 0.073 0.000 2.360 62 L HA 0.111 4.451 4.340 -0.000 0.000 0.276 62 L C 0.495 177.405 176.870 0.066 0.000 1.121 62 L CA 0.479 55.363 54.840 0.074 0.000 0.845 62 L CB 0.753 42.862 42.059 0.083 0.000 1.143 62 L HN -0.115 nan 8.230 nan 0.000 0.452 63 D N 3.295 123.730 120.400 0.058 0.000 2.197 63 D HA 0.297 4.936 4.640 -0.000 0.000 0.212 63 D C 0.739 177.064 176.300 0.041 0.000 0.963 63 D CA 1.191 55.218 54.000 0.045 0.000 0.864 63 D CB 0.462 41.283 40.800 0.035 0.000 1.009 63 D HN 0.704 nan 8.370 nan 0.000 0.479 64 G N -0.704 108.122 108.800 0.043 0.000 2.317 64 G HA2 0.393 4.353 3.960 -0.000 0.000 0.293 64 G HA3 0.393 4.353 3.960 -0.000 0.000 0.293 64 G C -2.168 172.756 174.900 0.041 0.000 1.287 64 G CA -0.821 44.300 45.100 0.036 0.000 0.850 64 G HN 0.002 nan 8.290 nan 0.000 0.515 65 L N 1.007 122.245 121.223 0.026 0.000 2.354 65 L HA 0.710 5.050 4.340 -0.000 0.000 0.269 65 L C 1.145 177.999 176.870 -0.027 0.000 1.005 65 L CA -0.676 54.183 54.840 0.032 0.000 0.819 65 L CB 1.767 43.846 42.059 0.034 0.000 1.311 65 L HN 0.948 nan 8.230 nan 0.000 0.423 66 S N 1.107 116.789 115.700 -0.030 0.000 2.596 66 S HA 0.159 4.629 4.470 -0.000 0.000 0.260 66 S C 1.134 175.637 174.600 -0.162 0.000 1.336 66 S CA -0.375 57.780 58.200 -0.076 0.000 0.993 66 S CB 0.422 63.597 63.200 -0.041 0.000 0.923 66 S HN 0.595 nan 8.310 nan 0.000 0.567 67 L N 1.020 122.094 121.223 -0.249 0.000 1.990 67 L HA -0.138 4.202 4.340 -0.000 0.000 0.213 67 L C 2.470 178.931 176.870 -0.682 0.000 1.072 67 L CA 2.520 57.055 54.840 -0.509 0.000 0.755 67 L CB -1.423 40.298 42.059 -0.562 0.000 0.889 67 L HN 1.014 nan 8.230 nan 0.000 0.432 68 H N -1.357 117.397 119.070 -0.526 0.000 2.387 68 H HA -0.162 4.394 4.556 0.000 0.000 0.299 68 H C 2.028 177.283 175.328 -0.122 0.000 1.099 68 H CA 1.019 56.885 56.048 -0.302 0.000 1.315 68 H CB 0.202 29.885 29.762 -0.131 0.000 1.380 68 H HN 0.538 nan 8.280 nan 0.000 0.513 69 A N 0.560 123.377 122.820 -0.006 0.000 1.969 69 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 69 A C 2.508 179.922 177.584 -0.283 0.000 1.169 69 A CA 1.132 53.101 52.037 -0.114 0.000 0.635 69 A CB -0.810 18.227 19.000 0.063 0.000 0.810 69 A HN 0.573 nan 8.150 nan 0.000 0.445 70 A N -1.114 121.587 122.820 -0.198 0.000 1.930 70 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 70 A C 1.950 179.524 177.584 -0.017 0.000 1.175 70 A CA 1.350 53.294 52.037 -0.155 0.000 0.627 70 A CB -0.708 18.185 19.000 -0.178 0.000 0.815 70 A HN 0.727 nan 8.150 nan 0.000 0.443 71 W N 0.680 121.933 121.300 -0.077 0.000 2.381 71 W HA -0.049 4.611 4.660 -0.000 0.000 0.301 71 W C 1.606 178.082 176.519 -0.072 0.000 1.205 71 W CA 0.885 58.200 57.345 -0.051 0.000 1.285 71 W CB -1.163 28.296 29.460 -0.001 0.000 1.133 71 W HN 0.374 nan 8.180 nan 0.000 0.521 72 D N -0.107 120.363 120.400 0.115 0.000 2.144 72 D HA -0.169 4.471 4.640 -0.000 0.000 0.199 72 D C 1.586 177.778 176.300 -0.181 0.000 0.984 72 D CA 1.743 55.727 54.000 -0.026 0.000 0.834 72 D CB -0.563 40.154 40.800 -0.139 0.000 0.955 72 D HN 0.107 nan 8.370 nan 0.000 0.465 73 D N 0.018 120.176 120.400 -0.403 0.000 2.084 73 D HA -0.127 4.513 4.640 -0.000 0.000 0.196 73 D C 2.029 178.301 176.300 -0.046 0.000 0.985 73 D CA 0.364 54.204 54.000 -0.267 0.000 0.826 73 D CB -0.201 40.445 40.800 -0.257 0.000 0.978 73 D HN 0.017 nan 8.370 nan 0.000 0.456 74 L N 1.139 122.351 121.223 -0.019 0.000 2.042 74 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 74 L C 2.149 179.037 176.870 0.030 0.000 1.076 74 L CA 1.905 56.752 54.840 0.012 0.000 0.749 74 L CB -0.709 41.370 42.059 0.034 0.000 0.893 74 L HN -0.007 nan 8.230 nan 0.000 0.432 75 K N -0.797 119.627 120.400 0.041 0.000 2.063 75 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 75 K C 2.108 178.750 176.600 0.071 0.000 1.048 75 K CA 1.848 58.162 56.287 0.046 0.000 0.928 75 K CB -0.229 32.308 32.500 0.062 0.000 0.713 75 K HN 0.419 nan 8.250 nan 0.000 0.442 76 L N -0.161 121.130 121.223 0.114 0.000 2.056 76 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 76 L C 2.584 179.576 176.870 0.203 0.000 1.078 76 L CA 1.307 56.273 54.840 0.211 0.000 0.749 76 L CB -0.674 41.545 42.059 0.267 0.000 0.901 76 L HN 0.431 nan 8.230 nan 0.000 0.433 77 G N 0.055 108.934 108.800 0.132 0.000 2.422 77 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.218 77 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.218 77 G C 1.632 176.601 174.900 0.114 0.000 1.146 77 G CA 0.490 45.668 45.100 0.129 0.000 0.769 77 G HN 0.224 nan 8.290 nan 0.000 0.547 78 L N -0.219 121.043 121.223 0.066 0.000 2.141 78 L HA 0.019 4.359 4.340 -0.000 0.000 0.209 78 L C 2.775 179.652 176.870 0.011 0.000 1.094 78 L CA 1.274 56.136 54.840 0.037 0.000 0.763 78 L CB -0.161 41.907 42.059 0.015 0.000 0.908 78 L HN 0.199 nan 8.230 nan 0.000 0.437 79 K N -1.526 118.858 120.400 -0.027 0.000 2.137 79 K HA -0.066 4.254 4.320 -0.000 0.000 0.202 79 K C 1.584 178.043 176.600 -0.234 0.000 1.052 79 K CA 0.854 57.026 56.287 -0.191 0.000 0.961 79 K CB 0.287 32.560 32.500 -0.378 0.000 0.741 79 K HN 0.358 nan 8.250 nan 0.000 0.452 80 H N -2.419 116.752 119.070 0.169 0.000 3.440 80 H HA 0.170 4.726 4.556 0.000 0.000 0.259 80 H C 1.590 177.138 175.328 0.367 0.000 1.120 80 H CA 0.525 56.720 56.048 0.246 0.000 1.191 80 H CB 0.936 30.901 29.762 0.338 0.000 1.537 80 H HN 0.287 nan 8.280 nan 0.000 0.547 81 G N 1.543 110.592 108.800 0.415 0.000 2.432 81 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 81 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 81 G C 1.835 176.978 174.900 0.405 0.000 1.135 81 G CA 0.917 46.284 45.100 0.444 0.000 0.767 81 G HN 0.192 nan 8.290 nan 0.000 0.550 82 K N 1.041 121.593 120.400 0.255 0.000 2.211 82 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 82 K C 2.199 178.887 176.600 0.147 0.000 1.047 82 K CA 1.330 57.721 56.287 0.175 0.000 0.935 82 K CB -0.238 32.325 32.500 0.105 0.000 0.728 82 K HN 0.453 nan 8.250 nan 0.000 0.452 83 E N -0.953 119.324 120.200 0.129 0.000 2.347 83 E HA -0.067 4.283 4.350 -0.000 0.000 0.196 83 E C -0.439 176.037 176.600 -0.207 0.000 1.008 83 E CA 0.159 56.515 56.400 -0.073 0.000 0.852 83 E CB -0.008 29.587 29.700 -0.175 0.000 0.783 83 E HN 0.176 nan 8.360 nan 0.000 0.505 84 F N 0.343 120.357 119.950 0.108 0.000 2.371 84 F HA 0.229 4.756 4.527 -0.000 0.000 0.363 84 F C 1.405 177.246 175.800 0.068 0.000 1.122 84 F CA -0.294 57.755 58.000 0.082 0.000 1.129 84 F CB 1.001 40.047 39.000 0.077 0.000 1.173 84 F HN -0.189 nan 8.300 nan 0.000 0.489 85 K N 3.845 124.334 120.400 0.150 0.000 2.116 85 K HA 0.184 4.504 4.320 -0.000 0.000 0.203 85 K C 0.867 177.521 176.600 0.090 0.000 1.052 85 K CA 0.982 57.326 56.287 0.095 0.000 0.952 85 K CB -0.059 32.455 32.500 0.023 0.000 0.729 85 K HN 0.654 nan 8.250 nan 0.000 0.446 86 R N -1.003 119.531 120.500 0.057 0.000 2.673 86 R HA 0.608 4.948 4.340 -0.000 0.000 0.281 86 R C -1.771 174.552 176.300 0.037 0.000 0.991 86 R CA -0.858 55.252 56.100 0.017 0.000 0.896 86 R CB 2.683 32.796 30.300 -0.312 0.000 1.201 86 R HN 0.055 nan 8.270 nan 0.000 0.457 87 V N 1.764 121.697 119.914 0.031 0.000 2.488 87 V HA 0.460 4.580 4.120 -0.000 0.000 0.293 87 V C -0.437 175.727 176.094 0.116 0.000 1.027 87 V CA -0.927 61.256 62.300 -0.195 0.000 0.862 87 V CB 1.652 32.826 31.823 -1.081 0.000 1.008 87 V HN 0.923 nan 8.190 nan 0.000 0.428 88 A N 6.512 129.492 122.820 0.266 0.000 2.301 88 A HA 0.810 5.130 4.320 -0.000 0.000 0.298 88 A C -0.419 177.264 177.584 0.164 0.000 1.185 88 A CA -0.357 51.876 52.037 0.326 0.000 0.830 88 A CB 0.308 19.491 19.000 0.305 0.000 1.112 88 A HN 0.628 nan 8.150 nan 0.000 0.508 89 I N 3.706 124.375 120.570 0.165 0.000 2.339 89 I HA 0.295 4.465 4.170 -0.000 0.000 0.290 89 I C -0.221 175.891 176.117 -0.008 0.000 0.994 89 I CA -0.254 61.123 61.300 0.129 0.000 1.191 89 I CB 1.118 39.268 38.000 0.250 0.000 1.343 89 I HN 0.501 nan 8.210 nan 0.000 0.458 90 I N 5.817 126.379 120.570 -0.013 0.000 2.312 90 I HA 0.597 4.767 4.170 -0.000 0.000 0.290 90 I C 0.639 176.711 176.117 -0.075 0.000 1.008 90 I CA -0.020 61.215 61.300 -0.109 0.000 1.226 90 I CB 1.584 39.565 38.000 -0.032 0.000 1.371 90 I HN 0.714 nan 8.210 nan 0.000 0.468 91 G N 5.044 113.722 108.800 -0.204 0.000 2.731 91 G HA2 0.513 4.473 3.960 -0.000 0.000 0.309 91 G HA3 0.513 4.473 3.960 -0.000 0.000 0.309 91 G C -1.913 173.105 174.900 0.197 0.000 1.273 91 G CA -0.388 44.785 45.100 0.123 0.000 0.798 91 G HN 0.473 nan 8.290 nan 0.000 0.509 92 Q N -0.729 119.301 119.800 0.384 0.000 2.289 92 Q HA 0.531 4.871 4.340 -0.000 0.000 0.270 92 Q C -0.265 175.905 176.000 0.283 0.000 1.038 92 Q CA 0.174 56.168 55.803 0.319 0.000 0.812 92 Q CB 1.868 30.700 28.738 0.156 0.000 1.300 92 Q HN 2.315 nan 8.270 nan 0.000 0.427 93 G N 2.328 111.269 108.800 0.235 0.000 2.699 93 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.686 93 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.686 93 G C -0.089 174.758 174.900 -0.088 0.000 1.301 93 G CA -0.123 45.019 45.100 0.070 0.000 0.816 93 G HN 0.745 nan 8.290 nan 0.000 0.595 94 E N -0.354 119.791 120.200 -0.092 0.000 2.358 94 E HA 0.032 4.382 4.350 -0.000 0.000 0.195 94 E C 2.469 179.003 176.600 -0.111 0.000 1.010 94 E CA 0.593 56.906 56.400 -0.146 0.000 0.856 94 E CB 0.091 29.742 29.700 -0.081 0.000 0.795 94 E HN 0.328 nan 8.360 nan 0.000 0.504 95 L N 0.972 122.155 121.223 -0.067 0.000 2.068 95 L HA -0.117 4.223 4.340 -0.000 0.000 0.204 95 L C 2.084 178.988 176.870 0.058 0.000 1.076 95 L CA 1.704 56.553 54.840 0.015 0.000 0.753 95 L CB -0.187 41.866 42.059 -0.010 0.000 0.910 95 L HN 0.015 nan 8.230 nan 0.000 0.439 96 Q N -0.852 118.921 119.800 -0.044 0.000 2.170 96 Q HA -0.259 4.081 4.340 -0.000 0.000 0.203 96 Q C 2.031 177.792 176.000 -0.398 0.000 0.976 96 Q CA 1.699 57.462 55.803 -0.066 0.000 0.858 96 Q CB -0.064 28.743 28.738 0.116 0.000 0.907 96 Q HN 0.600 nan 8.270 nan 0.000 0.433 97 E N 0.024 119.694 120.200 -0.883 0.000 2.072 97 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 97 E C 1.676 178.087 176.600 -0.315 0.000 0.985 97 E CA 1.010 56.779 56.400 -1.051 0.000 0.801 97 E CB -0.168 28.925 29.700 -1.012 0.000 0.750 97 E HN 0.430 nan 8.360 nan 0.000 0.452 98 W N 1.244 122.364 121.300 -0.300 0.000 2.358 98 W HA -0.168 4.492 4.660 -0.000 0.000 0.303 98 W C 2.164 178.620 176.519 -0.105 0.000 1.208 98 W CA 2.409 59.655 57.345 -0.165 0.000 1.274 98 W CB -0.522 28.858 29.460 -0.134 0.000 1.138 98 W HN 0.161 nan 8.180 nan 0.000 0.515 99 A N -0.306 122.439 122.820 -0.125 0.000 1.972 99 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 99 A C 1.896 179.328 177.584 -0.253 0.000 1.169 99 A CA 2.369 54.230 52.037 -0.292 0.000 0.635 99 A CB -1.298 17.698 19.000 -0.006 0.000 0.810 99 A HN 0.338 nan 8.150 nan 0.000 0.446 100 T N -0.463 114.011 114.554 -0.133 0.000 2.777 100 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 100 T C 2.055 176.709 174.700 -0.075 0.000 1.040 100 T CA 1.395 63.486 62.100 -0.016 0.000 1.141 100 T CB -0.211 68.735 68.868 0.130 0.000 0.868 100 T HN 0.510 nan 8.240 nan 0.000 0.444 101 R N 0.406 120.811 120.500 -0.159 0.000 2.096 101 R HA -0.025 4.315 4.340 -0.000 0.000 0.235 101 R C 2.471 178.660 176.300 -0.184 0.000 1.127 101 R CA 0.872 56.885 56.100 -0.145 0.000 0.968 101 R CB -0.629 29.581 30.300 -0.150 0.000 0.861 101 R HN 0.247 nan 8.270 nan 0.000 0.440 102 V N 0.914 120.594 119.914 -0.390 0.000 2.307 102 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 102 V C 2.459 178.581 176.094 0.046 0.000 1.045 102 V CA 1.955 64.078 62.300 -0.296 0.000 1.024 102 V CB -0.679 30.766 31.823 -0.630 0.000 0.651 102 V HN 0.388 nan 8.190 nan 0.000 0.449 103 A N 0.419 123.182 122.820 -0.096 0.000 1.908 103 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 103 A C 2.068 179.518 177.584 -0.223 0.000 1.181 103 A CA 2.309 54.246 52.037 -0.166 0.000 0.627 103 A CB -0.883 17.901 19.000 -0.360 0.000 0.818 103 A HN 0.592 nan 8.150 nan 0.000 0.445 104 N N -1.323 117.291 118.700 -0.142 0.000 2.149 104 N HA -0.218 4.522 4.740 -0.000 0.000 0.188 104 N C 1.389 176.923 175.510 0.040 0.000 1.019 104 N CA 1.853 54.885 53.050 -0.031 0.000 0.857 104 N CB -0.505 38.039 38.487 0.096 0.000 0.997 104 N HN 0.675 nan 8.380 nan 0.000 0.426 105 W N -0.087 121.144 121.300 -0.116 0.000 2.363 105 W HA -0.038 4.621 4.660 -0.000 0.000 0.296 105 W C 1.408 177.790 176.519 -0.228 0.000 1.212 105 W CA 1.041 58.279 57.345 -0.178 0.000 1.260 105 W CB -0.556 28.740 29.460 -0.272 0.000 1.131 105 W HN 0.016 nan 8.180 nan 0.000 0.530 106 F N 0.273 120.225 119.950 0.004 0.000 2.502 106 F HA 0.040 4.567 4.527 -0.000 0.000 0.298 106 F C 1.325 177.010 175.800 -0.192 0.000 1.111 106 F CA 1.447 59.377 58.000 -0.118 0.000 1.445 106 F CB -0.749 38.245 39.000 -0.011 0.000 1.081 106 F HN -0.306 nan 8.300 nan 0.000 0.558 107 T N -2.987 111.551 114.554 -0.028 0.000 2.885 107 T HA 0.326 4.676 4.350 -0.000 0.000 0.285 107 T C -1.657 173.070 174.700 0.045 0.000 1.019 107 T CA -1.977 60.124 62.100 0.003 0.000 1.010 107 T CB 2.057 70.875 68.868 -0.083 0.000 1.022 107 T HN -0.256 nan 8.240 nan 0.000 0.466 108 P HA 0.102 nan 4.420 nan 0.000 0.217 108 P C 1.031 178.430 177.300 0.166 0.000 1.151 108 P CA 0.533 63.687 63.100 0.091 0.000 0.828 108 P CB -0.492 31.261 31.700 0.088 0.000 0.788 109 G N 0.840 109.806 108.800 0.277 0.000 2.569 109 G HA2 0.101 4.061 3.960 -0.000 0.000 0.249 109 G HA3 0.101 4.061 3.960 -0.000 0.000 0.249 109 G C -0.213 174.927 174.900 0.399 0.000 1.216 109 G CA -0.287 44.999 45.100 0.311 0.000 0.845 109 G HN -0.030 nan 8.290 nan 0.000 0.568 110 E N 0.109 120.514 120.200 0.342 0.000 2.152 110 E HA 0.231 4.581 4.350 -0.000 0.000 0.285 110 E C -0.909 176.018 176.600 0.545 0.000 1.043 110 E CA 0.004 56.662 56.400 0.429 0.000 0.839 110 E CB 1.045 31.004 29.700 0.433 0.000 1.069 110 E HN 0.175 nan 8.360 nan 0.000 0.399 111 F N 2.343 122.443 119.950 0.250 0.000 2.420 111 F HA 0.375 4.902 4.527 0.000 0.000 0.342 111 F C 0.753 176.597 175.800 0.073 0.000 1.113 111 F CA -0.547 57.575 58.000 0.203 0.000 1.059 111 F CB 1.350 40.424 39.000 0.123 0.000 1.128 111 F HN 0.118 nan 8.300 nan 0.000 0.475 112 K N 3.415 123.852 120.400 0.062 0.000 2.468 112 K HA 0.446 4.766 4.320 -0.000 0.000 0.252 112 K C -1.756 174.685 176.600 -0.266 0.000 0.932 112 K CA -0.686 55.405 56.287 -0.327 0.000 0.794 112 K CB 1.659 33.503 32.500 -1.094 0.000 1.241 112 K HN 0.465 nan 8.250 nan 0.000 0.428 113 F N 4.272 123.924 119.950 -0.497 0.000 2.394 113 F HA 0.538 5.065 4.527 -0.000 0.000 0.340 113 F C -1.368 174.011 175.800 -0.702 0.000 1.105 113 F CA -0.069 57.713 58.000 -0.364 0.000 1.124 113 F CB 0.495 39.365 39.000 -0.216 0.000 1.145 113 F HN 0.408 nan 8.300 nan 0.000 0.505 114 F N 3.640 123.087 119.950 -0.839 0.000 2.599 114 F HA 0.345 4.872 4.527 -0.000 0.000 0.311 114 F C 0.717 176.023 175.800 -0.825 0.000 1.076 114 F CA -0.664 56.960 58.000 -0.626 0.000 0.937 114 F CB 2.011 40.815 39.000 -0.328 0.000 1.282 114 F HN 0.480 nan 8.300 nan 0.000 0.460 115 E N -0.319 119.738 120.200 -0.240 0.000 2.307 115 E HA -0.004 4.346 4.350 -0.000 0.000 0.195 115 E C -0.633 175.935 176.600 -0.054 0.000 0.975 115 E CA 0.397 56.709 56.400 -0.148 0.000 0.878 115 E CB 0.465 30.159 29.700 -0.010 0.000 0.845 115 E HN 0.442 nan 8.360 nan 0.000 0.488 116 D N 0.554 120.946 120.400 -0.013 0.000 2.408 116 D HA 0.082 4.722 4.640 -0.000 0.000 0.243 116 D C 0.562 176.819 176.300 -0.072 0.000 1.075 116 D CA -0.265 53.720 54.000 -0.024 0.000 0.832 116 D CB 1.381 42.179 40.800 -0.004 0.000 1.162 116 D HN -0.252 nan 8.370 nan 0.000 0.515 117 K N 2.624 122.979 120.400 -0.076 0.000 2.113 117 K HA -0.263 4.057 4.320 -0.000 0.000 0.208 117 K C 2.189 178.692 176.600 -0.161 0.000 1.047 117 K CA 1.816 58.036 56.287 -0.112 0.000 0.928 117 K CB 0.161 32.625 32.500 -0.060 0.000 0.716 117 K HN 0.402 nan 8.250 nan 0.000 0.446 118 R N 1.305 121.735 120.500 -0.117 0.000 2.092 118 R HA -0.128 4.212 4.340 -0.000 0.000 0.231 118 R C 1.764 177.969 176.300 -0.158 0.000 1.119 118 R CA 1.955 57.986 56.100 -0.115 0.000 0.970 118 R CB -1.219 29.041 30.300 -0.065 0.000 0.864 118 R HN 0.376 nan 8.270 nan 0.000 0.440 119 D N 0.200 120.498 120.400 -0.169 0.000 2.149 119 D HA 0.006 4.646 4.640 -0.000 0.000 0.201 119 D C 2.251 178.213 176.300 -0.563 0.000 0.972 119 D CA 1.497 55.378 54.000 -0.198 0.000 0.835 119 D CB -0.239 40.543 40.800 -0.030 0.000 0.966 119 D HN 0.505 nan 8.370 nan 0.000 0.476 120 A N 1.031 123.353 122.820 -0.831 0.000 1.873 120 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 120 A C 2.378 179.632 177.584 -0.550 0.000 1.186 120 A CA 0.814 52.107 52.037 -1.239 0.000 0.616 120 A CB -0.780 17.796 19.000 -0.707 0.000 0.823 120 A HN 0.173 nan 8.150 nan 0.000 0.442 121 L N -0.491 120.504 121.223 -0.381 0.000 2.201 121 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 121 L C 1.958 178.702 176.870 -0.209 0.000 1.105 121 L CA 1.130 55.784 54.840 -0.310 0.000 0.775 121 L CB -0.552 41.333 42.059 -0.291 0.000 0.913 121 L HN 0.369 nan 8.230 nan 0.000 0.440 122 D N -0.719 119.580 120.400 -0.168 0.000 2.144 122 D HA -0.231 4.409 4.640 -0.000 0.000 0.199 122 D C 1.814 178.102 176.300 -0.020 0.000 0.984 122 D CA 1.348 55.299 54.000 -0.082 0.000 0.834 122 D CB 0.001 40.774 40.800 -0.046 0.000 0.955 122 D HN 0.495 nan 8.370 nan 0.000 0.465 123 W N 0.976 122.152 121.300 -0.206 0.000 2.576 123 W HA 0.010 4.670 4.660 -0.000 0.000 0.275 123 W C 1.927 178.400 176.519 -0.078 0.000 1.241 123 W CA 0.108 57.401 57.345 -0.088 0.000 1.328 123 W CB -0.300 29.174 29.460 0.024 0.000 1.092 123 W HN -0.143 nan 8.180 nan 0.000 0.586 124 L N 1.188 122.322 121.223 -0.148 0.000 2.056 124 L HA 0.013 4.353 4.340 -0.000 0.000 0.207 124 L C 0.960 177.628 176.870 -0.335 0.000 1.078 124 L CA 1.929 56.573 54.840 -0.327 0.000 0.749 124 L CB -0.728 41.228 42.059 -0.172 0.000 0.901 124 L HN 0.200 nan 8.230 nan 0.000 0.433 125 C N 0.000 119.156 119.300 -0.240 0.000 2.653 125 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 125 C CA 0.000 58.913 59.018 -0.175 0.000 1.963 125 C CB 0.000 27.676 27.740 -0.106 0.000 2.134 125 C HN 0.000 nan 8.230 nan 0.000 0.568