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 3dwa_1_C DATA FIRST_RESID 1 DATA SEQUENCE EWTGDARDGX FSGVVITQFH TGQIDNKPYF CIEGKQSAGS SISACSXKNS DATA SEQUENCE SVWGASFSTL YNQALYFYTT GQPVRIYYEP GVWTYPPFVK ALTSNALVGL DATA SEQUENCE STcTTSTEcF GPDRKKNSLE 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.733 176.600 0.222 0.000 1.382 1 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 1 E CB 0.000 29.475 29.700 -0.375 0.000 0.812 2 W N 2.986 124.372 121.300 0.144 0.000 3.425 2 W HA 0.476 5.136 4.660 -0.000 0.000 0.318 2 W C 0.464 177.128 176.519 0.243 0.000 1.201 2 W CA -0.030 57.416 57.345 0.168 0.000 1.212 2 W CB 1.394 30.885 29.460 0.051 0.000 1.355 2 W HN 0.541 nan 8.180 nan 0.000 0.515 3 T N 2.950 117.480 114.554 -0.040 0.000 2.684 3 T HA -0.199 4.152 4.350 0.000 0.000 0.267 3 T C 1.443 175.555 174.700 -0.980 0.000 1.032 3 T CA 2.656 64.426 62.100 -0.550 0.000 1.155 3 T CB -0.496 68.026 68.868 -0.577 0.000 0.857 3 T HN 0.669 nan 8.240 nan 0.000 0.457 4 G N 1.142 108.724 108.800 -2.030 0.000 3.181 4 G HA2 0.090 4.050 3.960 0.000 0.000 0.219 4 G HA3 0.090 4.050 3.960 0.000 0.000 0.219 4 G C -0.155 174.142 174.900 -1.006 0.000 1.182 4 G CA -0.331 43.644 45.100 -1.874 0.000 0.791 4 G HN 0.330 nan 8.290 nan 0.000 0.537 5 D N 1.030 121.145 120.400 -0.474 0.000 2.506 5 D HA 0.215 4.855 4.640 0.000 0.000 0.234 5 D C 0.776 177.004 176.300 -0.119 0.000 1.143 5 D CA 0.371 54.324 54.000 -0.077 0.000 0.871 5 D CB 1.147 41.970 40.800 0.038 0.000 1.190 5 D HN 0.156 nan 8.370 nan 0.000 0.459 6 A N 4.234 127.027 122.820 -0.045 0.000 2.906 6 A HA 0.263 4.583 4.320 0.000 0.000 0.289 6 A C 0.429 177.975 177.584 -0.062 0.000 1.675 6 A CA 0.135 52.138 52.037 -0.056 0.000 1.372 6 A CB -0.351 18.637 19.000 -0.020 0.000 1.091 6 A HN 0.448 nan 8.150 nan 0.000 0.579 7 R N 0.578 121.017 120.500 -0.103 0.000 2.752 7 R HA 0.302 4.642 4.340 0.000 0.000 0.271 7 R C -1.587 174.603 176.300 -0.184 0.000 1.026 7 R CA -1.113 54.921 56.100 -0.109 0.000 0.901 7 R CB 1.044 31.296 30.300 -0.081 0.000 1.243 7 R HN 0.445 nan 8.270 nan 0.000 0.463 8 D N 0.412 120.693 120.400 -0.198 0.000 2.425 8 D HA 0.379 5.019 4.640 0.000 0.000 0.247 8 D C 0.099 176.055 176.300 -0.572 0.000 1.147 8 D CA 0.965 54.772 54.000 -0.320 0.000 0.879 8 D CB 1.460 42.140 40.800 -0.200 0.000 1.179 8 D HN 0.646 nan 8.370 nan 0.000 0.456 12 S N 0.708 116.443 115.700 0.058 0.000 2.651 12 S HA 0.636 5.106 4.470 0.000 0.000 0.291 12 S C 0.594 175.202 174.600 0.013 0.000 1.141 12 S CA -0.150 58.042 58.200 -0.013 0.000 1.027 12 S CB 1.570 64.745 63.200 -0.041 0.000 1.043 12 S HN 1.490 nan 8.310 nan 0.000 0.530 13 G N 0.601 109.390 108.800 -0.018 0.000 2.305 13 G HA2 -0.202 3.758 3.960 0.000 0.000 0.287 13 G HA3 -0.202 3.758 3.960 0.000 0.000 0.287 13 G C -0.105 174.783 174.900 -0.021 0.000 1.036 13 G CA 0.060 45.147 45.100 -0.022 0.000 0.887 13 G HN 0.622 nan 8.290 nan 0.000 0.505 14 V N -0.141 119.759 119.914 -0.023 0.000 2.509 14 V HA 0.489 4.609 4.120 0.000 0.000 0.284 14 V C 0.800 176.879 176.094 -0.025 0.000 1.047 14 V CA -0.716 61.572 62.300 -0.020 0.000 0.952 14 V CB 1.891 33.714 31.823 -0.000 0.000 0.988 14 V HN 0.215 nan 8.190 nan 0.000 0.469 15 V N 6.329 126.235 119.914 -0.012 0.000 2.370 15 V HA 0.387 4.507 4.120 0.000 0.000 0.279 15 V C 0.158 176.286 176.094 0.056 0.000 1.029 15 V CA -0.439 61.865 62.300 0.007 0.000 0.870 15 V CB 1.505 33.324 31.823 -0.006 0.000 0.984 15 V HN 0.648 nan 8.190 nan 0.000 0.451 16 I N 5.255 125.897 120.570 0.121 0.000 2.505 16 I HA 0.114 4.284 4.170 0.000 0.000 0.287 16 I C 1.444 177.744 176.117 0.305 0.000 1.104 16 I CA 0.364 61.798 61.300 0.224 0.000 1.387 16 I CB 1.115 39.321 38.000 0.343 0.000 1.404 16 I HN 0.851 nan 8.210 nan 0.000 0.528 17 T N 1.698 116.408 114.554 0.260 0.000 2.969 17 T HA 0.232 4.582 4.350 0.000 0.000 0.250 17 T C 0.620 175.538 174.700 0.365 0.000 1.021 17 T CA -0.137 62.124 62.100 0.269 0.000 1.003 17 T CB 0.520 69.462 68.868 0.122 0.000 1.040 17 T HN 0.438 nan 8.240 nan 0.000 0.492 18 Q N -0.086 119.867 119.800 0.254 0.000 2.421 18 Q HA 0.638 4.978 4.340 0.000 0.000 0.280 18 Q C -2.070 173.975 176.000 0.076 0.000 1.085 18 Q CA -0.721 55.174 55.803 0.154 0.000 0.807 18 Q CB 2.863 31.655 28.738 0.091 0.000 1.405 18 Q HN 0.399 nan 8.270 nan 0.000 0.419 19 F N 1.447 121.315 119.950 -0.138 0.000 2.573 19 F HA 0.361 4.888 4.527 0.000 0.000 0.316 19 F C -0.811 175.012 175.800 0.039 0.000 1.148 19 F CA -0.493 57.433 58.000 -0.124 0.000 0.940 19 F CB 1.465 40.186 39.000 -0.466 0.000 1.214 19 F HN 0.537 nan 8.300 nan 0.000 0.448 20 H N 3.238 122.379 119.070 0.119 0.000 2.768 20 H HA 0.517 5.073 4.556 0.000 0.000 0.371 20 H C -1.745 173.697 175.328 0.190 0.000 1.151 20 H CA -0.360 55.776 56.048 0.146 0.000 1.165 20 H CB 2.528 32.335 29.762 0.075 0.000 1.722 20 H HN 0.617 nan 8.280 nan 0.000 0.543 21 T N 2.654 116.837 114.554 -0.618 0.000 2.916 21 T HA 0.605 4.955 4.350 0.000 0.000 0.298 21 T C -0.488 173.652 174.700 -0.934 0.000 1.031 21 T CA 0.101 61.867 62.100 -0.556 0.000 0.993 21 T CB 1.298 70.120 68.868 -0.078 0.000 1.045 21 T HN 0.903 nan 8.240 nan 0.000 0.454 22 G N 1.966 110.098 108.800 -1.114 0.000 2.846 22 G HA2 0.647 4.607 3.960 0.000 0.000 0.299 22 G HA3 0.647 4.607 3.960 0.000 0.000 0.299 22 G C -1.750 172.785 174.900 -0.608 0.000 1.242 22 G CA -0.476 44.188 45.100 -0.726 0.000 0.800 22 G HN 0.745 nan 8.290 nan 0.000 0.538 23 Q N -0.856 118.867 119.800 -0.129 0.000 2.379 23 Q HA 0.721 5.061 4.340 0.000 0.000 0.278 23 Q C -2.018 174.142 176.000 0.267 0.000 1.068 23 Q CA -0.807 55.032 55.803 0.061 0.000 0.816 23 Q CB 2.782 31.515 28.738 -0.007 0.000 1.387 23 Q HN 0.679 nan 8.270 nan 0.000 0.413 24 I N 2.514 123.204 120.570 0.199 0.000 2.692 24 I HA 0.267 4.437 4.170 0.000 0.000 0.293 24 I C -1.382 174.704 176.117 -0.052 0.000 1.200 24 I CA -0.124 61.213 61.300 0.061 0.000 1.036 24 I CB 1.920 39.915 38.000 -0.007 0.000 1.258 24 I HN 0.934 nan 8.210 nan 0.000 0.421 25 D N 5.049 125.398 120.400 -0.085 0.000 2.689 25 D HA -0.268 4.372 4.640 0.000 0.000 0.237 25 D C 0.445 176.704 176.300 -0.068 0.000 1.148 25 D CA 1.653 55.596 54.000 -0.096 0.000 0.656 25 D CB -0.851 39.868 40.800 -0.134 0.000 1.050 25 D HN 0.881 nan 8.370 nan 0.000 0.426 26 N N -1.533 117.137 118.700 -0.050 0.000 2.753 26 N HA -0.270 4.470 4.740 0.000 0.000 0.251 26 N C -1.060 174.412 175.510 -0.063 0.000 1.097 26 N CA 1.717 54.739 53.050 -0.048 0.000 0.786 26 N CB -0.307 38.153 38.487 -0.045 0.000 1.137 26 N HN 0.541 nan 8.380 nan 0.000 0.566 27 K N 0.445 120.804 120.400 -0.068 0.000 2.358 27 K HA 0.422 4.742 4.320 0.000 0.000 0.260 27 K C -2.487 174.053 176.600 -0.100 0.000 0.956 27 K CA -1.909 54.313 56.287 -0.107 0.000 0.834 27 K CB 1.804 34.235 32.500 -0.115 0.000 1.102 27 K HN -0.012 nan 8.250 nan 0.000 0.431 28 P HA 0.002 nan 4.420 nan 0.000 0.271 28 P C -1.321 175.889 177.300 -0.150 0.000 1.218 28 P CA -0.001 62.985 63.100 -0.190 0.000 0.780 28 P CB 0.321 31.878 31.700 -0.238 0.000 0.901 29 Y N 1.231 121.540 120.300 0.016 0.000 2.615 29 Y HA 0.797 5.347 4.550 0.000 0.000 0.341 29 Y C -1.194 174.916 175.900 0.350 0.000 1.089 29 Y CA -1.754 56.445 58.100 0.166 0.000 1.049 29 Y CB 1.304 39.742 38.460 -0.038 0.000 1.296 29 Y HN 0.418 nan 8.280 nan 0.000 0.470 30 F N -0.175 120.016 119.950 0.401 0.000 2.613 30 F HA 0.810 5.337 4.527 0.000 0.000 0.314 30 F C -1.586 174.356 175.800 0.238 0.000 1.075 30 F CA -1.641 56.468 58.000 0.181 0.000 0.945 30 F CB 1.642 40.755 39.000 0.189 0.000 1.310 30 F HN 0.901 nan 8.300 nan 0.000 0.467 31 C N 4.499 123.847 119.300 0.079 0.000 2.609 31 C HA 0.848 5.308 4.460 0.000 0.000 0.313 31 C C -0.443 174.470 174.990 -0.128 0.000 1.175 31 C CA -0.805 58.188 59.018 -0.042 0.000 1.434 31 C CB 0.513 28.316 27.740 0.105 0.000 2.005 31 C HN 0.930 nan 8.230 nan 0.000 0.471 32 I N 2.252 122.737 120.570 -0.142 0.000 2.648 32 I HA 0.691 4.861 4.170 0.000 0.000 0.304 32 I C -0.554 175.536 176.117 -0.045 0.000 1.009 32 I CA -0.335 60.881 61.300 -0.140 0.000 1.114 32 I CB 1.753 39.712 38.000 -0.069 0.000 1.293 32 I HN 0.681 nan 8.210 nan 0.000 0.449 33 E N 2.719 122.913 120.200 -0.009 0.000 2.222 33 E HA 0.687 5.037 4.350 0.000 0.000 0.267 33 E C -1.162 175.451 176.600 0.023 0.000 0.884 33 E CA -0.765 55.628 56.400 -0.011 0.000 0.764 33 E CB 2.336 32.026 29.700 -0.015 0.000 1.169 33 E HN 1.005 nan 8.360 nan 0.000 0.413 34 G N 2.760 111.548 108.800 -0.020 0.000 2.605 34 G HA2 0.453 4.413 3.960 0.000 0.000 0.296 34 G HA3 0.453 4.413 3.960 0.000 0.000 0.296 34 G C -1.177 173.684 174.900 -0.066 0.000 1.304 34 G CA -0.579 44.516 45.100 -0.008 0.000 0.941 34 G HN 0.290 nan 8.290 nan 0.000 0.475 35 K N 1.043 121.415 120.400 -0.048 0.000 2.292 35 K HA 0.325 4.645 4.320 0.000 0.000 0.257 35 K C 0.008 176.567 176.600 -0.068 0.000 0.940 35 K CA -0.445 55.800 56.287 -0.071 0.000 0.811 35 K CB 2.564 35.038 32.500 -0.042 0.000 1.120 35 K HN 0.649 nan 8.250 nan 0.000 0.428 36 Q N 0.237 119.982 119.800 -0.092 0.000 2.414 36 Q HA 0.149 4.489 4.340 0.000 0.000 0.206 36 Q C 1.195 177.172 176.000 -0.039 0.000 1.058 36 Q CA -0.290 55.479 55.803 -0.056 0.000 1.025 36 Q CB 0.484 29.188 28.738 -0.056 0.000 1.196 36 Q HN 0.528 nan 8.270 nan 0.000 0.586 37 S N 0.013 115.699 115.700 -0.022 0.000 2.422 37 S HA -0.306 4.164 4.470 0.000 0.000 0.241 37 S C 1.173 175.761 174.600 -0.020 0.000 1.076 37 S CA 2.030 60.219 58.200 -0.017 0.000 1.066 37 S CB -0.148 63.047 63.200 -0.009 0.000 0.890 37 S HN 0.715 nan 8.310 nan 0.000 0.465 38 A N -2.083 120.722 122.820 -0.025 0.000 2.480 38 A HA 0.580 4.900 4.320 0.000 0.000 0.191 38 A C 1.335 178.901 177.584 -0.029 0.000 1.503 38 A CA 0.789 52.813 52.037 -0.021 0.000 1.110 38 A CB 0.106 19.095 19.000 -0.018 0.000 1.401 38 A HN 1.119 nan 8.150 nan 0.000 0.533 39 G N 0.283 109.060 108.800 -0.038 0.000 2.159 39 G HA2 -0.129 3.831 3.960 0.000 0.000 0.227 39 G HA3 -0.129 3.831 3.960 0.000 0.000 0.227 39 G C 0.351 175.216 174.900 -0.059 0.000 0.986 39 G CA 0.635 45.710 45.100 -0.042 0.000 0.651 39 G HN 1.690 nan 8.290 nan 0.000 0.523 40 S N -0.460 115.193 115.700 -0.079 0.000 2.616 40 S HA 0.803 5.273 4.470 0.000 0.000 0.277 40 S C 0.114 174.612 174.600 -0.171 0.000 1.234 40 S CA 0.113 58.245 58.200 -0.113 0.000 1.028 40 S CB 2.227 65.358 63.200 -0.116 0.000 0.988 40 S HN 0.630 nan 8.310 nan 0.000 0.522 41 S N 1.047 116.631 115.700 -0.193 0.000 2.475 41 S HA 0.653 5.123 4.470 0.000 0.000 0.298 41 S C -0.614 173.781 174.600 -0.341 0.000 1.119 41 S CA -0.638 57.434 58.200 -0.213 0.000 1.085 41 S CB 0.761 63.876 63.200 -0.141 0.000 1.028 41 S HN 0.741 nan 8.310 nan 0.000 0.489 42 I N 2.150 122.497 120.570 -0.372 0.000 2.569 42 I HA 0.655 4.825 4.170 0.000 0.000 0.296 42 I C -0.722 175.259 176.117 -0.227 0.000 1.028 42 I CA 0.059 61.093 61.300 -0.444 0.000 1.082 42 I CB 1.975 39.557 38.000 -0.697 0.000 1.264 42 I HN 0.521 nan 8.210 nan 0.000 0.429 43 S N 5.217 120.806 115.700 -0.185 0.000 2.542 43 S HA 0.991 5.461 4.470 0.000 0.000 0.293 43 S C -1.128 173.438 174.600 -0.057 0.000 1.089 43 S CA -0.520 57.623 58.200 -0.096 0.000 0.961 43 S CB 1.770 64.924 63.200 -0.077 0.000 1.062 43 S HN 0.982 nan 8.310 nan 0.000 0.483 44 A N 1.062 123.882 122.820 -0.000 0.000 2.540 44 A HA 0.681 5.001 4.320 0.000 0.000 0.297 44 A C -1.053 176.560 177.584 0.047 0.000 1.056 44 A CA -0.618 51.464 52.037 0.077 0.000 0.700 44 A CB 0.550 19.607 19.000 0.095 0.000 1.280 44 A HN 0.847 nan 8.150 nan 0.000 0.398 45 C N 0.732 120.134 119.300 0.170 0.000 2.493 45 C HA 0.934 5.394 4.460 0.000 0.000 0.326 45 C C 0.973 176.018 174.990 0.092 0.000 1.200 45 C CA -0.455 58.572 59.018 0.016 0.000 1.739 45 C CB 1.457 29.198 27.740 0.000 0.000 2.300 45 C HN 1.007 nan 8.230 nan 0.000 0.500 49 N N 0.588 119.274 118.700 -0.023 0.000 2.681 49 N HA -0.291 4.449 4.740 0.000 0.000 0.250 49 N C 0.063 175.596 175.510 0.039 0.000 1.133 49 N CA 1.056 54.113 53.050 0.011 0.000 0.732 49 N CB -0.997 37.475 38.487 -0.025 0.000 1.107 49 N HN 0.707 nan 8.380 nan 0.000 0.559 50 S N -1.099 114.662 115.700 0.102 0.000 2.629 50 S HA 0.194 4.664 4.470 0.000 0.000 0.250 50 S C 1.377 176.046 174.600 0.115 0.000 1.318 50 S CA 0.042 58.343 58.200 0.168 0.000 0.970 50 S CB 0.613 64.061 63.200 0.413 0.000 0.996 50 S HN 0.257 nan 8.310 nan 0.000 0.563 51 S N -0.699 115.068 115.700 0.112 0.000 2.299 51 S HA -0.132 4.338 4.470 0.000 0.000 0.237 51 S C 1.659 176.237 174.600 -0.037 0.000 1.437 51 S CA 0.977 59.185 58.200 0.013 0.000 2.272 51 S CB -0.928 62.255 63.200 -0.029 0.000 0.360 51 S HN 1.384 nan 8.310 nan 0.000 0.351 52 V N -0.436 119.376 119.914 -0.170 0.000 2.788 52 V HA 0.157 4.277 4.120 0.000 0.000 0.251 52 V C 1.307 177.128 176.094 -0.455 0.000 1.068 52 V CA 1.351 63.421 62.300 -0.384 0.000 1.090 52 V CB -0.639 30.848 31.823 -0.560 0.000 0.710 52 V HN 0.765 nan 8.190 nan 0.000 0.467 53 W N 0.606 121.937 121.300 0.051 0.000 3.353 53 W HA 0.463 5.123 4.660 -0.000 0.000 0.304 53 W C 2.221 178.852 176.519 0.187 0.000 1.273 53 W CA 0.122 57.532 57.345 0.108 0.000 1.773 53 W CB -0.419 29.099 29.460 0.097 0.000 1.095 53 W HN 0.265 nan 8.180 nan 0.000 0.676 54 G N 1.016 110.003 108.800 0.311 0.000 2.450 54 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 54 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 54 G C 1.695 176.762 174.900 0.278 0.000 1.130 54 G CA 1.121 46.395 45.100 0.290 0.000 0.760 54 G HN 0.295 nan 8.290 nan 0.000 0.557 55 A N 0.307 123.260 122.820 0.222 0.000 2.121 55 A HA 0.189 4.509 4.320 0.000 0.000 0.218 55 A C 2.383 180.117 177.584 0.250 0.000 1.154 55 A CA 1.736 53.892 52.037 0.198 0.000 0.679 55 A CB -0.125 18.952 19.000 0.128 0.000 0.795 55 A HN 0.255 nan 8.150 nan 0.000 0.458 56 S N -1.318 114.572 115.700 0.316 0.000 2.575 56 S HA 0.115 4.585 4.470 0.000 0.000 0.215 56 S C 1.131 175.944 174.600 0.354 0.000 0.966 56 S CA -0.139 58.247 58.200 0.309 0.000 0.911 56 S CB -0.482 62.911 63.200 0.323 0.000 0.780 56 S HN 0.621 nan 8.310 nan 0.000 0.514 57 F N 2.922 123.040 119.950 0.280 0.000 2.063 57 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 57 F C 2.341 178.351 175.800 0.350 0.000 1.109 57 F CA 1.734 59.937 58.000 0.338 0.000 1.212 57 F CB -0.608 38.552 39.000 0.266 0.000 0.973 57 F HN 0.143 nan 8.300 nan 0.000 0.480 58 S N -0.665 115.160 115.700 0.209 0.000 2.368 58 S HA -0.163 4.307 4.470 0.000 0.000 0.224 58 S C 1.943 176.581 174.600 0.063 0.000 1.029 58 S CA 1.677 59.926 58.200 0.082 0.000 0.988 58 S CB -0.538 62.766 63.200 0.174 0.000 0.838 58 S HN 0.522 nan 8.310 nan 0.000 0.462 59 T N 2.821 117.439 114.554 0.107 0.000 2.708 59 T HA 0.034 4.384 4.350 0.000 0.000 0.266 59 T C 1.771 176.518 174.700 0.078 0.000 1.037 59 T CA 0.969 63.119 62.100 0.084 0.000 1.146 59 T CB -0.399 68.534 68.868 0.108 0.000 0.865 59 T HN 0.233 nan 8.240 nan 0.000 0.435 60 L N -0.355 120.962 121.223 0.156 0.000 2.046 60 L HA -0.093 4.247 4.340 0.000 0.000 0.208 60 L C 2.398 179.355 176.870 0.146 0.000 1.077 60 L CA 1.546 56.534 54.840 0.246 0.000 0.747 60 L CB -0.608 41.692 42.059 0.401 0.000 0.896 60 L HN 0.272 nan 8.230 nan 0.000 0.432 61 Y N 1.344 121.517 120.300 -0.212 0.000 2.097 61 Y HA -0.324 4.226 4.550 -0.000 0.000 0.282 61 Y C 2.451 178.121 175.900 -0.384 0.000 1.152 61 Y CA 2.086 59.724 58.100 -0.771 0.000 1.136 61 Y CB -0.298 37.633 38.460 -0.883 0.000 0.975 61 Y HN 0.179 nan 8.280 nan 0.000 0.498 62 N N -0.025 118.498 118.700 -0.294 0.000 2.084 62 N HA -0.177 4.563 4.740 0.000 0.000 0.190 62 N C 1.859 177.216 175.510 -0.254 0.000 1.030 62 N CA 1.475 54.359 53.050 -0.277 0.000 0.849 62 N CB -0.542 37.893 38.487 -0.086 0.000 1.012 62 N HN 0.402 nan 8.380 nan 0.000 0.423 63 Q N 0.516 120.204 119.800 -0.185 0.000 2.050 63 Q HA 0.074 4.414 4.340 0.000 0.000 0.202 63 Q C 1.867 177.779 176.000 -0.146 0.000 0.980 63 Q CA 1.865 57.529 55.803 -0.232 0.000 0.840 63 Q CB -0.616 28.044 28.738 -0.130 0.000 0.898 63 Q HN 0.374 nan 8.270 nan 0.000 0.424 64 A N -0.052 122.788 122.820 0.034 0.000 1.908 64 A HA -0.166 4.154 4.320 0.000 0.000 0.218 64 A C 2.018 179.777 177.584 0.292 0.000 1.181 64 A CA 1.556 53.748 52.037 0.258 0.000 0.627 64 A CB -0.871 18.316 19.000 0.311 0.000 0.818 64 A HN 0.458 nan 8.150 nan 0.000 0.445 65 L N -1.727 119.472 121.223 -0.040 0.000 2.046 65 L HA -0.124 4.216 4.340 0.000 0.000 0.208 65 L C 2.266 179.097 176.870 -0.065 0.000 1.077 65 L CA 2.254 56.936 54.840 -0.262 0.000 0.747 65 L CB -0.893 40.692 42.059 -0.791 0.000 0.896 65 L HN 0.526 nan 8.230 nan 0.000 0.432 66 Y N -0.722 119.454 120.300 -0.206 0.000 2.053 66 Y HA -0.351 4.199 4.550 -0.000 0.000 0.277 66 Y C 2.201 178.094 175.900 -0.012 0.000 1.159 66 Y CA 2.295 60.284 58.100 -0.184 0.000 1.125 66 Y CB -0.455 37.787 38.460 -0.363 0.000 0.969 66 Y HN 0.204 nan 8.280 nan 0.000 0.492 67 F N -1.294 118.789 119.950 0.221 0.000 2.234 67 F HA -0.158 4.369 4.527 0.000 0.000 0.299 67 F C 2.278 178.135 175.800 0.094 0.000 1.087 67 F CA 0.964 59.057 58.000 0.155 0.000 1.340 67 F CB -1.610 37.529 39.000 0.230 0.000 1.031 67 F HN 0.215 nan 8.300 nan 0.000 0.500 68 Y N 1.197 121.633 120.300 0.227 0.000 2.165 68 Y HA -0.302 4.248 4.550 -0.000 0.000 0.286 68 Y C 2.424 178.328 175.900 0.007 0.000 1.155 68 Y CA 2.360 60.539 58.100 0.131 0.000 1.164 68 Y CB -0.888 37.668 38.460 0.159 0.000 0.978 68 Y HN 0.002 nan 8.280 nan 0.000 0.513 69 T N -0.884 113.597 114.554 -0.122 0.000 2.737 69 T HA -0.191 4.159 4.350 0.000 0.000 0.265 69 T C 1.897 176.434 174.700 -0.271 0.000 1.038 69 T CA 2.364 64.307 62.100 -0.262 0.000 1.144 69 T CB -0.885 67.837 68.868 -0.243 0.000 0.866 69 T HN 0.651 nan 8.240 nan 0.000 0.434 70 T N -0.644 113.759 114.554 -0.251 0.000 2.951 70 T HA 0.211 4.561 4.350 0.000 0.000 0.268 70 T C 2.025 176.661 174.700 -0.106 0.000 1.073 70 T CA 1.217 63.208 62.100 -0.181 0.000 1.134 70 T CB -0.721 68.065 68.868 -0.137 0.000 0.884 70 T HN 0.606 nan 8.240 nan 0.000 0.479 71 G N 0.997 109.743 108.800 -0.090 0.000 2.168 71 G HA2 -0.299 3.661 3.960 0.000 0.000 0.263 71 G HA3 -0.299 3.661 3.960 0.000 0.000 0.263 71 G C -0.050 174.829 174.900 -0.035 0.000 0.977 71 G CA 0.328 45.383 45.100 -0.076 0.000 0.659 71 G HN 0.742 nan 8.290 nan 0.000 0.533 72 Q N 1.018 120.812 119.800 -0.008 0.000 2.369 72 Q HA 0.268 4.608 4.340 0.000 0.000 0.295 72 Q C -1.854 174.094 176.000 -0.087 0.000 1.075 72 Q CA -0.469 55.317 55.803 -0.029 0.000 0.941 72 Q CB 0.656 29.387 28.738 -0.010 0.000 1.260 72 Q HN 0.336 nan 8.270 nan 0.000 0.417 73 P HA 0.079 nan 4.420 nan 0.000 0.281 73 P C -1.073 176.124 177.300 -0.171 0.000 1.252 73 P CA -0.062 62.980 63.100 -0.096 0.000 0.778 73 P CB 0.863 32.529 31.700 -0.056 0.000 0.895 74 V N 1.116 120.914 119.914 -0.195 0.000 3.130 74 V HA 0.662 4.782 4.120 0.000 0.000 0.310 74 V C -0.377 175.641 176.094 -0.125 0.000 1.158 74 V CA -1.501 60.635 62.300 -0.274 0.000 1.029 74 V CB 2.306 33.779 31.823 -0.583 0.000 1.057 74 V HN 0.490 nan 8.190 nan 0.000 0.436 75 R N 1.371 121.810 120.500 -0.103 0.000 2.312 75 R HA 0.702 5.042 4.340 0.000 0.000 0.311 75 R C -1.483 174.763 176.300 -0.090 0.000 1.004 75 R CA -0.623 55.395 56.100 -0.136 0.000 0.902 75 R CB 1.263 31.411 30.300 -0.253 0.000 1.073 75 R HN 0.753 nan 8.270 nan 0.000 0.457 76 I N 5.014 125.555 120.570 -0.049 0.000 2.321 76 I HA 0.224 4.394 4.170 0.000 0.000 0.291 76 I C -0.925 175.191 176.117 -0.002 0.000 0.998 76 I CA -0.301 61.046 61.300 0.077 0.000 1.227 76 I CB 1.109 39.206 38.000 0.161 0.000 1.368 76 I HN 0.529 nan 8.210 nan 0.000 0.466 77 Y N 7.245 127.589 120.300 0.073 0.000 2.328 77 Y HA 0.536 5.086 4.550 -0.000 0.000 0.337 77 Y C -0.310 175.564 175.900 -0.044 0.000 1.008 77 Y CA -0.483 57.587 58.100 -0.051 0.000 1.129 77 Y CB 0.960 39.317 38.460 -0.173 0.000 1.185 77 Y HN 0.530 nan 8.280 nan 0.000 0.476 78 Y N -0.486 119.776 120.300 -0.064 0.000 2.581 78 Y HA 0.718 5.268 4.550 -0.000 0.000 0.345 78 Y C -1.352 174.427 175.900 -0.200 0.000 1.036 78 Y CA -1.687 56.336 58.100 -0.128 0.000 1.042 78 Y CB 1.750 40.204 38.460 -0.010 0.000 1.289 78 Y HN 0.539 nan 8.280 nan 0.000 0.471 79 E N 3.813 123.896 120.200 -0.194 0.000 2.216 79 E HA 0.514 4.864 4.350 0.000 0.000 0.260 79 E C -2.951 173.653 176.600 0.007 0.000 0.880 79 E CA -2.663 53.621 56.400 -0.193 0.000 0.765 79 E CB 1.904 31.491 29.700 -0.188 0.000 1.174 79 E HN 0.440 nan 8.360 nan 0.000 0.417 80 P HA 0.167 nan 4.420 nan 0.000 0.272 80 P C 0.543 177.854 177.300 0.018 0.000 1.230 80 P CA 0.644 63.819 63.100 0.125 0.000 0.788 80 P CB 0.789 32.584 31.700 0.159 0.000 0.949 81 G N 0.061 108.870 108.800 0.016 0.000 2.155 81 G HA2 -0.285 3.675 3.960 0.000 0.000 0.257 81 G HA3 -0.285 3.675 3.960 0.000 0.000 0.257 81 G C 0.816 175.662 174.900 -0.089 0.000 0.983 81 G CA 0.344 45.438 45.100 -0.010 0.000 0.676 81 G HN 0.384 nan 8.290 nan 0.000 0.528 82 V N -1.131 118.636 119.914 -0.244 0.000 2.323 82 V HA 0.085 4.205 4.120 0.000 0.000 0.244 82 V C 1.607 177.405 176.094 -0.493 0.000 1.041 82 V CA 1.758 63.764 62.300 -0.490 0.000 1.025 82 V CB -0.410 30.927 31.823 -0.810 0.000 0.656 82 V HN 0.471 nan 8.190 nan 0.000 0.451 83 W N 0.335 121.663 121.300 0.046 0.000 2.316 83 W HA 0.446 5.106 4.660 0.000 0.000 0.321 83 W C 1.248 177.782 176.519 0.023 0.000 1.203 83 W CA 0.114 57.444 57.345 -0.025 0.000 1.214 83 W CB 0.510 29.931 29.460 -0.065 0.000 1.169 83 W HN 0.060 nan 8.180 nan 0.000 0.561 84 T N -2.190 112.503 114.554 0.232 0.000 2.964 84 T HA 0.008 4.358 4.350 0.000 0.000 0.250 84 T C 0.104 174.913 174.700 0.182 0.000 0.982 84 T CA -0.192 62.005 62.100 0.161 0.000 0.959 84 T CB -0.603 68.329 68.868 0.105 0.000 1.141 84 T HN 0.215 nan 8.240 nan 0.000 0.494 85 Y N 4.978 125.315 120.300 0.061 0.000 2.770 85 Y HA 0.229 4.779 4.550 0.000 0.000 0.342 85 Y C -1.781 174.193 175.900 0.123 0.000 1.221 85 Y CA -2.435 55.702 58.100 0.062 0.000 1.560 85 Y CB 0.687 39.155 38.460 0.014 0.000 1.213 85 Y HN 0.047 nan 8.280 nan 0.000 0.525 86 P HA -0.133 nan 4.420 nan 0.000 0.215 86 P C -1.322 175.840 177.300 -0.230 0.000 1.157 86 P CA 1.787 64.772 63.100 -0.191 0.000 0.868 86 P CB -0.555 31.038 31.700 -0.178 0.000 0.788 87 P HA -0.171 nan 4.420 nan 0.000 0.216 87 P C 1.537 178.811 177.300 -0.044 0.000 1.150 87 P CA 1.090 64.041 63.100 -0.248 0.000 0.837 87 P CB -0.524 30.997 31.700 -0.299 0.000 0.786 88 F N 0.070 119.972 119.950 -0.080 0.000 2.146 88 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 88 F C 1.984 177.771 175.800 -0.022 0.000 1.096 88 F CA 1.228 59.240 58.000 0.020 0.000 1.275 88 F CB -0.562 38.510 39.000 0.120 0.000 1.008 88 F HN -0.321 nan 8.300 nan 0.000 0.480 89 V N 0.796 120.876 119.914 0.277 0.000 2.407 89 V HA -0.310 3.810 4.120 0.000 0.000 0.248 89 V C 2.424 178.534 176.094 0.026 0.000 1.055 89 V CA 2.232 64.642 62.300 0.184 0.000 1.049 89 V CB -0.752 31.174 31.823 0.173 0.000 0.662 89 V HN 0.322 nan 8.190 nan 0.000 0.455 90 K N 0.302 120.689 120.400 -0.022 0.000 2.031 90 K HA -0.117 4.203 4.320 0.000 0.000 0.205 90 K C 2.212 178.759 176.600 -0.088 0.000 1.049 90 K CA 1.459 57.715 56.287 -0.052 0.000 0.939 90 K CB -0.271 32.194 32.500 -0.059 0.000 0.717 90 K HN 0.407 nan 8.250 nan 0.000 0.438 91 A N 0.835 123.575 122.820 -0.132 0.000 1.930 91 A HA -0.013 4.307 4.320 0.000 0.000 0.217 91 A C 1.727 179.173 177.584 -0.229 0.000 1.175 91 A CA 1.125 53.055 52.037 -0.179 0.000 0.627 91 A CB -0.125 18.749 19.000 -0.210 0.000 0.815 91 A HN 0.281 nan 8.150 nan 0.000 0.443 92 L N -3.764 117.282 121.223 -0.295 0.000 3.517 92 L HA 0.411 4.751 4.340 0.000 0.000 0.192 92 L C 0.675 177.459 176.870 -0.143 0.000 1.303 92 L CA 0.501 55.151 54.840 -0.316 0.000 1.685 92 L CB 0.434 42.090 42.059 -0.672 0.000 1.877 92 L HN 0.270 nan 8.230 nan 0.000 0.882 93 T N -2.045 112.482 114.554 -0.045 0.000 2.775 93 T HA 0.141 4.491 4.350 0.000 0.000 0.320 93 T C 0.008 174.912 174.700 0.340 0.000 1.597 93 T CA 0.115 62.282 62.100 0.112 0.000 1.022 93 T CB 1.323 70.239 68.868 0.081 0.000 1.485 93 T HN 0.352 nan 8.240 nan 0.000 0.494 94 S N 1.730 117.599 115.700 0.283 0.000 2.548 94 S HA 0.178 4.648 4.470 0.000 0.000 0.215 94 S C 0.466 175.201 174.600 0.224 0.000 0.976 94 S CA -0.160 58.230 58.200 0.318 0.000 0.908 94 S CB -0.345 62.951 63.200 0.159 0.000 0.781 94 S HN 0.622 nan 8.310 nan 0.000 0.519 95 N N 3.202 122.052 118.700 0.251 0.000 2.475 95 N HA 0.444 5.184 4.740 0.000 0.000 0.267 95 N C -0.333 175.328 175.510 0.252 0.000 1.169 95 N CA 0.343 53.507 53.050 0.190 0.000 0.947 95 N CB 1.111 39.698 38.487 0.168 0.000 1.061 95 N HN 0.494 nan 8.380 nan 0.000 0.466 96 A N 2.086 124.902 122.820 -0.005 0.000 2.331 96 A HA 0.335 4.655 4.320 0.000 0.000 0.283 96 A C 0.007 177.616 177.584 0.041 0.000 1.142 96 A CA -0.587 51.494 52.037 0.074 0.000 0.812 96 A CB 0.283 19.138 19.000 -0.243 0.000 1.074 96 A HN 0.608 nan 8.150 nan 0.000 0.497 97 L N 3.716 125.007 121.223 0.114 0.000 2.319 97 L HA 0.422 4.762 4.340 0.000 0.000 0.280 97 L C 0.809 177.634 176.870 -0.074 0.000 1.099 97 L CA 0.705 55.577 54.840 0.054 0.000 0.828 97 L CB 1.378 43.487 42.059 0.084 0.000 1.150 97 L HN 0.791 nan 8.230 nan 0.000 0.442 98 V N 2.029 121.826 119.914 -0.195 0.000 3.398 98 V HA 0.843 4.963 4.120 0.000 0.000 0.298 98 V C 0.350 176.321 176.094 -0.204 0.000 1.496 98 V CA 0.497 62.520 62.300 -0.461 0.000 1.044 98 V CB -0.071 30.890 31.823 -1.436 0.000 0.880 98 V HN 0.984 nan 8.190 nan 0.000 0.443 99 G N 0.080 108.887 108.800 0.011 0.000 2.340 99 G HA2 0.563 4.523 3.960 0.000 0.000 0.298 99 G HA3 0.563 4.523 3.960 0.000 0.000 0.298 99 G C -2.032 173.091 174.900 0.372 0.000 1.498 99 G CA -0.574 44.563 45.100 0.061 0.000 0.847 99 G HN 0.360 nan 8.290 nan 0.000 0.594 100 L N -0.212 121.243 121.223 0.387 0.000 2.518 100 L HA 0.821 5.161 4.340 0.000 0.000 0.257 100 L C -0.236 176.910 176.870 0.460 0.000 0.980 100 L CA -0.844 54.274 54.840 0.463 0.000 0.837 100 L CB 2.593 44.950 42.059 0.496 0.000 1.410 100 L HN 0.653 nan 8.230 nan 0.000 0.410 101 S N -0.696 115.226 115.700 0.371 0.000 2.556 101 S HA 0.581 5.051 4.470 0.000 0.000 0.271 101 S C -0.631 174.050 174.600 0.135 0.000 1.135 101 S CA -0.712 57.688 58.200 0.333 0.000 0.858 101 S CB 2.227 65.622 63.200 0.325 0.000 1.114 101 S HN 0.731 nan 8.310 nan 0.000 0.468 102 T N -0.747 113.929 114.554 0.203 0.000 2.860 102 T HA 0.544 4.894 4.350 0.000 0.000 0.299 102 T C 0.016 174.757 174.700 0.067 0.000 1.045 102 T CA -0.352 61.780 62.100 0.053 0.000 1.071 102 T CB -0.068 68.888 68.868 0.146 0.000 0.985 102 T HN 0.576 nan 8.240 nan 0.000 0.537 103 c N 2.177 120.778 118.600 0.001 0.000 2.561 103 c HA 0.630 5.200 4.570 0.000 0.000 0.319 103 c C 2.039 176.140 174.090 0.019 0.000 1.198 103 c CA -0.186 56.154 56.329 0.018 0.000 1.665 103 c CB 1.583 44.081 42.510 -0.020 0.000 2.258 103 c HN 1.139 nan 8.230 nan 0.000 0.493 104 T N -1.517 113.057 114.554 0.032 0.000 3.010 104 T HA 0.115 4.465 4.350 0.000 0.000 0.252 104 T C 0.762 175.469 174.700 0.013 0.000 1.047 104 T CA 1.166 63.279 62.100 0.022 0.000 1.140 104 T CB -0.173 68.714 68.868 0.031 0.000 0.885 104 T HN 0.827 nan 8.240 nan 0.000 0.464 105 T N -0.415 114.147 114.554 0.012 0.000 2.724 105 T HA 0.497 4.847 4.350 0.000 0.000 0.274 105 T C 1.328 176.028 174.700 -0.001 0.000 0.984 105 T CA 0.016 62.119 62.100 0.005 0.000 1.024 105 T CB 1.393 70.266 68.868 0.008 0.000 1.320 105 T HN 0.093 nan 8.240 nan 0.000 0.555 106 S N -1.131 114.567 115.700 -0.003 0.000 2.515 106 S HA 0.035 4.505 4.470 0.000 0.000 0.231 106 S C 1.542 176.141 174.600 -0.002 0.000 0.987 106 S CA 1.214 59.411 58.200 -0.005 0.000 0.936 106 S CB -0.632 62.566 63.200 -0.004 0.000 0.766 106 S HN 0.847 nan 8.310 nan 0.000 0.528 107 T N 0.172 114.725 114.554 -0.001 0.000 2.966 107 T HA 0.210 4.560 4.350 0.000 0.000 0.254 107 T C -0.498 174.200 174.700 -0.002 0.000 0.961 107 T CA -0.142 61.957 62.100 -0.002 0.000 0.915 107 T CB 0.186 69.054 68.868 0.001 0.000 1.186 107 T HN 0.140 nan 8.240 nan 0.000 0.505 108 E N 1.527 121.732 120.200 0.009 0.000 2.109 108 E HA 0.466 4.816 4.350 0.000 0.000 0.278 108 E C -0.859 175.765 176.600 0.039 0.000 0.954 108 E CA -0.178 56.236 56.400 0.024 0.000 0.779 108 E CB 0.955 30.674 29.700 0.031 0.000 1.093 108 E HN 0.370 nan 8.360 nan 0.000 0.401 109 c N 2.325 120.957 118.600 0.053 0.000 2.971 109 c HA 0.466 5.036 4.570 0.000 0.000 0.310 109 c C -0.150 174.049 174.090 0.181 0.000 1.285 109 c CA -1.005 55.379 56.329 0.092 0.000 1.593 109 c CB 0.993 43.523 42.510 0.033 0.000 2.076 109 c HN 0.736 nan 8.230 nan 0.000 0.472 110 F N 1.827 121.815 119.950 0.063 0.000 2.412 110 F HA 0.625 5.152 4.527 -0.000 0.000 0.348 110 F C 0.681 176.563 175.800 0.137 0.000 1.102 110 F CA 1.604 59.658 58.000 0.090 0.000 1.196 110 F CB 0.178 39.232 39.000 0.091 0.000 1.144 110 F HN 1.107 nan 8.300 nan 0.000 0.541 111 G N 5.382 113.869 108.800 -0.523 0.000 2.434 111 G HA2 0.055 4.016 3.960 0.000 0.000 0.671 111 G HA3 0.055 4.016 3.960 0.000 0.000 0.671 111 G C -3.079 171.756 174.900 -0.108 0.000 1.280 111 G CA -0.786 44.093 45.100 -0.368 0.000 0.975 111 G HN 0.670 nan 8.290 nan 0.000 0.510 112 P HA 0.419 nan 4.420 nan 0.000 0.276 112 P C -1.115 176.197 177.300 0.020 0.000 1.244 112 P CA -0.317 62.740 63.100 -0.072 0.000 0.801 112 P CB 0.685 32.192 31.700 -0.322 0.000 1.006 113 D N 1.428 121.809 120.400 -0.031 0.000 2.339 113 D HA 0.123 4.763 4.640 0.000 0.000 0.241 113 D C 0.475 176.721 176.300 -0.090 0.000 1.183 113 D CA 0.103 54.079 54.000 -0.040 0.000 0.859 113 D CB 0.474 41.243 40.800 -0.051 0.000 1.067 113 D HN 0.261 nan 8.370 nan 0.000 0.484 114 R N 3.121 123.589 120.500 -0.054 0.000 2.408 114 R HA 0.191 4.531 4.340 0.000 0.000 0.308 114 R C -0.408 175.783 176.300 -0.182 0.000 1.210 114 R CA -0.217 55.802 56.100 -0.136 0.000 1.115 114 R CB 0.096 30.356 30.300 -0.067 0.000 1.127 114 R HN 0.246 nan 8.270 nan 0.000 0.523 115 K N 3.338 123.648 120.400 -0.151 0.000 2.525 115 K HA 0.202 4.522 4.320 0.000 0.000 0.254 115 K C -0.945 175.595 176.600 -0.102 0.000 0.934 115 K CA -0.805 55.399 56.287 -0.139 0.000 0.802 115 K CB 1.645 34.077 32.500 -0.115 0.000 1.295 115 K HN 0.332 nan 8.250 nan 0.000 0.433 116 K N 2.341 122.684 120.400 -0.095 0.000 2.489 116 K HA -0.011 4.309 4.320 0.000 0.000 0.278 116 K C -0.053 176.520 176.600 -0.046 0.000 1.000 116 K CA 0.443 56.693 56.287 -0.063 0.000 1.012 116 K CB 0.151 32.618 32.500 -0.054 0.000 0.903 116 K HN 0.541 nan 8.250 nan 0.000 0.485 117 N N 0.403 119.084 118.700 -0.032 0.000 2.381 117 N HA -0.045 4.695 4.740 0.000 0.000 0.241 117 N C -0.048 175.450 175.510 -0.019 0.000 1.279 117 N CA -0.005 53.032 53.050 -0.021 0.000 0.896 117 N CB 0.579 39.060 38.487 -0.011 0.000 1.118 117 N HN 0.524 nan 8.380 nan 0.000 0.438 118 S N 0.527 116.218 115.700 -0.015 0.000 2.672 118 S HA 0.439 4.909 4.470 0.000 0.000 0.276 118 S C -0.525 174.070 174.600 -0.008 0.000 1.207 118 S CA -0.932 57.261 58.200 -0.012 0.000 1.002 118 S CB 0.999 64.193 63.200 -0.011 0.000 0.998 118 S HN 0.414 nan 8.310 nan 0.000 0.542 119 L N 1.482 122.701 121.223 -0.007 0.000 2.282 119 L HA 0.505 4.845 4.340 0.000 0.000 0.288 119 L C 0.252 177.120 176.870 -0.003 0.000 1.033 119 L CA -0.282 54.556 54.840 -0.004 0.000 0.807 119 L CB 1.146 43.203 42.059 -0.004 0.000 1.209 119 L HN 0.975 nan 8.230 nan 0.000 0.423 120 E N 0.000 120.199 120.200 -0.002 0.000 2.725 120 E HA 0.000 4.350 4.350 0.000 0.000 0.291 120 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 120 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440