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 2wg8_1_B DATA FIRST_RESID 1 DATA SEQUENCE LNIGDLLGXX XXXDQGcSRT cESQFcTIAP LLRYGKYcGI LYSGcPGERP DATA SEQUENCE cDALDAccMV HDHcVDTHND DYLNTMcNEN LLScIDRVSG ATFPGNKcNV DATA SEQUENCE GQTASVIRGV IETAVFAGKI L 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.871 176.870 0.001 0.000 1.165 1 L CA 0.000 54.843 54.840 0.006 0.000 0.813 1 L CB 0.000 42.065 42.059 0.010 0.000 0.961 2 N N -0.148 118.555 118.700 0.004 0.000 2.774 2 N HA 0.505 5.245 4.740 -0.001 0.000 0.264 2 N C 0.622 176.136 175.510 0.006 0.000 1.415 2 N CA 0.070 53.121 53.050 0.002 0.000 0.815 2 N CB 2.520 41.006 38.487 -0.003 0.000 1.514 2 N HN 1.066 nan 8.380 nan 0.000 0.523 3 I N 0.135 120.708 120.570 0.005 0.000 2.756 3 I HA -0.056 4.114 4.170 -0.001 0.000 0.262 3 I C 1.836 177.960 176.117 0.011 0.000 1.225 3 I CA 1.084 62.388 61.300 0.007 0.000 1.472 3 I CB -0.342 37.660 38.000 0.005 0.000 1.094 3 I HN 0.812 nan 8.210 nan 0.000 0.454 4 G N -0.096 108.712 108.800 0.014 0.000 2.534 4 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.217 4 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.217 4 G C 1.163 176.076 174.900 0.022 0.000 1.128 4 G CA 0.488 45.599 45.100 0.020 0.000 0.784 4 G HN 0.341 nan 8.290 nan 0.000 0.542 5 D N 0.623 121.036 120.400 0.021 0.000 2.264 5 D HA -0.042 4.597 4.640 -0.001 0.000 0.208 5 D C 2.515 178.826 176.300 0.018 0.000 0.966 5 D CA 0.348 54.362 54.000 0.022 0.000 0.864 5 D CB -0.003 40.809 40.800 0.021 0.000 0.933 5 D HN 0.334 nan 8.370 nan 0.000 0.499 6 L N -0.036 121.195 121.223 0.014 0.000 2.217 6 L HA 0.003 4.343 4.340 -0.001 0.000 0.211 6 L C 1.124 178.001 176.870 0.012 0.000 1.107 6 L CA 0.445 55.292 54.840 0.012 0.000 0.783 6 L CB -0.231 41.834 42.059 0.010 0.000 0.919 6 L HN -0.066 nan 8.230 nan 0.000 0.442 7 L N -0.840 120.391 121.223 0.014 0.000 2.416 7 L HA 0.647 4.987 4.340 -0.001 0.000 0.262 7 L C 0.736 177.614 176.870 0.013 0.000 1.093 7 L CA -0.282 54.566 54.840 0.013 0.000 0.801 7 L CB 0.816 42.883 42.059 0.014 0.000 1.191 7 L HN 0.179 nan 8.230 nan 0.000 0.459 15 Q N 0.729 120.522 119.800 -0.012 0.000 2.342 15 Q HA 0.509 4.849 4.340 -0.001 0.000 0.267 15 Q C 0.658 176.649 176.000 -0.015 0.000 1.038 15 Q CA 0.172 55.968 55.803 -0.010 0.000 0.832 15 Q CB 1.763 30.499 28.738 -0.004 0.000 1.323 15 Q HN 0.170 nan 8.270 nan 0.000 0.448 16 G N 2.345 111.139 108.800 -0.011 0.000 2.249 16 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.273 16 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.273 16 G C 0.108 174.990 174.900 -0.030 0.000 1.036 16 G CA 0.477 45.572 45.100 -0.007 0.000 0.824 16 G HN 1.109 nan 8.290 nan 0.000 0.504 17 c N -1.946 116.621 118.600 -0.055 0.000 3.080 17 c HA 0.933 5.502 4.570 -0.001 0.000 0.307 17 c C 0.435 174.441 174.090 -0.141 0.000 1.311 17 c CA -0.449 55.806 56.329 -0.124 0.000 1.533 17 c CB 1.711 44.147 42.510 -0.124 0.000 1.970 17 c HN 0.986 nan 8.230 nan 0.000 0.467 18 S N -0.495 115.046 115.700 -0.265 0.000 2.541 18 S HA 0.585 5.054 4.470 -0.001 0.000 0.283 18 S C 0.550 175.023 174.600 -0.212 0.000 1.196 18 S CA -0.609 57.462 58.200 -0.216 0.000 1.062 18 S CB 0.506 63.530 63.200 -0.294 0.000 1.009 18 S HN 0.834 nan 8.310 nan 0.000 0.502 19 R N 1.346 121.773 120.500 -0.122 0.000 2.535 19 R HA 0.177 4.517 4.340 -0.001 0.000 0.323 19 R C -0.339 175.904 176.300 -0.094 0.000 0.979 19 R CA -0.035 56.002 56.100 -0.106 0.000 1.120 19 R CB 0.800 31.061 30.300 -0.065 0.000 1.306 19 R HN 0.723 nan 8.270 nan 0.000 0.540 20 T N -2.218 112.284 114.554 -0.087 0.000 2.876 20 T HA 0.339 4.688 4.350 -0.001 0.000 0.289 20 T C 0.025 174.651 174.700 -0.123 0.000 1.014 20 T CA -0.721 61.328 62.100 -0.085 0.000 0.986 20 T CB 1.822 70.667 68.868 -0.039 0.000 1.021 20 T HN 0.006 nan 8.240 nan 0.000 0.458 21 c N 4.040 122.493 118.600 -0.244 0.000 2.520 21 c HA 0.398 4.968 4.570 -0.001 0.000 0.369 21 c C 0.901 174.831 174.090 -0.267 0.000 1.244 21 c CA -0.667 55.352 56.329 -0.517 0.000 1.677 21 c CB -1.659 40.153 42.510 -1.163 0.000 2.324 21 c HN 0.754 nan 8.230 nan 0.000 0.557 22 E N 1.573 121.710 120.200 -0.105 0.000 2.254 22 E HA 0.524 4.874 4.350 -0.001 0.000 0.261 22 E C -0.121 176.526 176.600 0.078 0.000 1.051 22 E CA -0.118 56.284 56.400 0.003 0.000 0.902 22 E CB 1.494 31.171 29.700 -0.039 0.000 1.168 22 E HN 0.691 nan 8.360 nan 0.000 0.423 23 S N 0.152 115.883 115.700 0.051 0.000 2.689 23 S HA 0.189 4.658 4.470 -0.001 0.000 0.151 23 S C -0.535 174.060 174.600 -0.008 0.000 1.155 23 S CA -0.811 57.420 58.200 0.052 0.000 1.144 23 S CB 0.475 63.688 63.200 0.021 0.000 1.526 23 S HN 0.416 nan 8.310 nan 0.000 0.419 24 Q N 1.170 120.965 119.800 -0.009 0.000 2.356 24 Q HA 0.627 4.967 4.340 -0.001 0.000 0.270 24 Q C -1.051 174.964 176.000 0.025 0.000 1.058 24 Q CA -1.101 54.635 55.803 -0.111 0.000 0.802 24 Q CB 0.940 29.632 28.738 -0.077 0.000 1.303 24 Q HN 0.614 nan 8.270 nan 0.000 0.444 25 F N 1.361 121.309 119.950 -0.002 0.000 2.866 25 F HA -0.325 4.201 4.527 -0.001 0.000 0.254 25 F C 1.111 176.922 175.800 0.018 0.000 1.009 25 F CA -0.108 57.892 58.000 0.000 0.000 0.907 25 F CB -1.945 37.047 39.000 -0.014 0.000 0.859 25 F HN 0.614 nan 8.300 nan 0.000 0.842 26 c N -0.593 118.081 118.600 0.123 0.000 2.410 26 c HA -0.202 4.368 4.570 -0.001 0.000 0.281 26 c C 2.480 176.627 174.090 0.095 0.000 1.318 26 c CA 1.818 58.219 56.329 0.119 0.000 1.776 26 c CB -1.086 41.475 42.510 0.085 0.000 1.942 26 c HN 0.850 nan 8.230 nan 0.000 0.508 27 T N -2.987 111.623 114.554 0.093 0.000 3.044 27 T HA 0.387 4.736 4.350 -0.001 0.000 0.260 27 T C 0.282 175.019 174.700 0.062 0.000 1.019 27 T CA 0.094 62.231 62.100 0.061 0.000 0.921 27 T CB -0.198 68.698 68.868 0.046 0.000 1.053 27 T HN 0.383 nan 8.240 nan 0.000 0.533 28 I N 2.224 122.853 120.570 0.098 0.000 2.347 28 I HA 0.496 4.665 4.170 -0.001 0.000 0.283 28 I C 1.659 177.791 176.117 0.025 0.000 1.058 28 I CA -0.918 60.416 61.300 0.058 0.000 1.202 28 I CB 1.129 39.169 38.000 0.067 0.000 1.386 28 I HN 0.149 nan 8.210 nan 0.000 0.475 29 A N 9.199 132.021 122.820 0.003 0.000 1.884 29 A HA -0.122 4.198 4.320 -0.001 0.000 0.219 29 A C -0.086 177.487 177.584 -0.020 0.000 1.197 29 A CA 1.925 53.959 52.037 -0.005 0.000 0.637 29 A CB -1.707 17.284 19.000 -0.015 0.000 0.827 29 A HN 0.598 nan 8.150 nan 0.000 0.450 30 P HA -0.053 nan 4.420 nan 0.000 0.223 30 P C 1.111 178.353 177.300 -0.097 0.000 1.151 30 P CA 0.904 63.962 63.100 -0.070 0.000 0.787 30 P CB -0.060 31.588 31.700 -0.087 0.000 0.788 31 L N -1.744 119.395 121.223 -0.139 0.000 2.638 31 L HA 0.174 4.514 4.340 -0.001 0.000 0.232 31 L C 1.122 177.975 176.870 -0.029 0.000 1.099 31 L CA -0.594 54.102 54.840 -0.239 0.000 0.883 31 L CB -0.158 41.467 42.059 -0.725 0.000 1.136 31 L HN -0.039 nan 8.230 nan 0.000 0.492 32 L N 1.877 123.131 121.223 0.052 0.000 2.578 32 L HA -0.019 4.321 4.340 -0.001 0.000 0.279 32 L C -0.003 176.890 176.870 0.040 0.000 1.227 32 L CA 1.014 55.924 54.840 0.116 0.000 0.900 32 L CB 0.064 42.183 42.059 0.099 0.000 1.144 32 L HN 0.113 nan 8.230 nan 0.000 0.496 33 R N 5.364 125.867 120.500 0.005 0.000 2.502 33 R HA 0.347 4.686 4.340 -0.001 0.000 0.298 33 R C -1.844 174.458 176.300 0.002 0.000 1.018 33 R CA -0.665 55.273 56.100 -0.271 0.000 0.899 33 R CB 1.605 31.495 30.300 -0.684 0.000 1.181 33 R HN 0.710 nan 8.270 nan 0.000 0.444 34 Y N 2.220 122.541 120.300 0.035 0.000 2.386 34 Y HA 0.453 5.002 4.550 -0.001 0.000 0.334 34 Y C 0.500 176.559 175.900 0.264 0.000 1.002 34 Y CA 0.475 58.688 58.100 0.188 0.000 1.068 34 Y CB 1.690 40.261 38.460 0.186 0.000 1.203 34 Y HN 0.873 nan 8.280 nan 0.000 0.443 35 G N 4.898 113.698 108.800 0.001 0.000 2.552 35 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.265 35 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.265 35 G C 0.280 175.211 174.900 0.051 0.000 1.234 35 G CA 0.524 45.549 45.100 -0.124 0.000 0.944 35 G HN 0.765 nan 8.290 nan 0.000 0.568 36 K N -0.664 119.738 120.400 0.003 0.000 2.361 36 K HA 0.339 4.658 4.320 -0.001 0.000 0.194 36 K C 1.616 177.891 176.600 -0.541 0.000 1.032 36 K CA 0.958 57.088 56.287 -0.261 0.000 1.048 36 K CB 0.414 32.609 32.500 -0.507 0.000 0.842 36 K HN 0.512 nan 8.250 nan 0.000 0.526 37 Y N -0.834 119.521 120.300 0.091 0.000 2.512 37 Y HA 0.170 4.719 4.550 -0.001 0.000 0.268 37 Y C 0.648 176.695 175.900 0.245 0.000 1.102 37 Y CA -0.797 57.333 58.100 0.050 0.000 1.261 37 Y CB 0.641 39.134 38.460 0.054 0.000 1.250 37 Y HN -0.155 nan 8.280 nan 0.000 0.506 38 c N 2.369 121.280 118.600 0.519 0.000 2.464 38 c HA 0.704 5.273 4.570 -0.001 0.000 0.370 38 c C 0.922 175.262 174.090 0.416 0.000 1.267 38 c CA 0.006 56.575 56.329 0.401 0.000 1.781 38 c CB -0.978 41.717 42.510 0.308 0.000 2.431 38 c HN 0.651 nan 8.230 nan 0.000 0.556 39 G N 3.747 112.742 108.800 0.325 0.000 2.307 39 G HA2 0.192 4.152 3.960 -0.001 0.000 0.348 39 G HA3 0.192 4.152 3.960 -0.001 0.000 0.348 39 G C -1.005 174.054 174.900 0.264 0.000 1.603 39 G CA -1.029 44.223 45.100 0.254 0.000 0.961 39 G HN 0.656 nan 8.290 nan 0.000 0.686 40 I N 2.155 122.826 120.570 0.168 0.000 2.618 40 I HA 0.207 4.377 4.170 -0.001 0.000 0.284 40 I C 1.532 177.752 176.117 0.171 0.000 1.146 40 I CA -0.096 61.295 61.300 0.151 0.000 1.425 40 I CB 0.507 38.528 38.000 0.035 0.000 1.383 40 I HN 0.690 nan 8.210 nan 0.000 0.562 41 L N 5.504 126.849 121.223 0.202 0.000 3.843 41 L HA -0.282 4.058 4.340 -0.001 0.000 0.411 41 L C -0.941 176.054 176.870 0.209 0.000 1.205 41 L CA 0.442 55.387 54.840 0.175 0.000 0.945 41 L CB -1.750 40.377 42.059 0.113 0.000 1.929 41 L HN 0.670 nan 8.230 nan 0.000 0.934 42 Y N -0.293 120.052 120.300 0.076 0.000 2.332 42 Y HA 0.674 5.224 4.550 -0.000 0.000 0.325 42 Y C -0.419 175.505 175.900 0.039 0.000 1.054 42 Y CA -0.395 57.732 58.100 0.046 0.000 1.119 42 Y CB 1.921 40.416 38.460 0.059 0.000 1.168 42 Y HN 0.016 nan 8.280 nan 0.000 0.439 43 S N 2.834 118.174 115.700 -0.600 0.000 2.596 43 S HA 0.784 5.254 4.470 -0.001 0.000 0.270 43 S C -0.584 173.577 174.600 -0.730 0.000 1.155 43 S CA -0.265 57.625 58.200 -0.517 0.000 0.827 43 S CB 1.365 64.464 63.200 -0.168 0.000 1.130 43 S HN 1.145 nan 8.310 nan 0.000 0.467 44 G N 0.588 108.794 108.800 -0.989 0.000 2.507 44 G HA2 0.451 4.410 3.960 -0.001 0.000 0.271 44 G HA3 0.451 4.410 3.960 -0.001 0.000 0.271 44 G C 0.011 174.721 174.900 -0.316 0.000 1.189 44 G CA -0.313 44.243 45.100 -0.905 0.000 0.859 44 G HN 0.877 nan 8.290 nan 0.000 0.542 45 c N 1.180 119.661 118.600 -0.199 0.000 2.657 45 c HA 0.274 4.843 4.570 -0.001 0.000 0.404 45 c C -1.681 172.429 174.090 0.033 0.000 1.291 45 c CA -0.737 55.553 56.329 -0.065 0.000 2.218 45 c CB 0.551 43.026 42.510 -0.060 0.000 2.687 45 c HN 0.497 nan 8.230 nan 0.000 0.634 46 P HA 0.152 nan 4.420 nan 0.000 0.261 46 P C 0.858 178.203 177.300 0.075 0.000 1.165 46 P CA 2.208 65.365 63.100 0.095 0.000 0.759 46 P CB 0.062 31.798 31.700 0.059 0.000 0.772 47 G N 1.831 110.686 108.800 0.091 0.000 2.253 47 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.251 47 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.251 47 G C 0.125 175.075 174.900 0.083 0.000 0.998 47 G CA -0.344 44.794 45.100 0.063 0.000 0.621 47 G HN 0.535 nan 8.290 nan 0.000 0.524 48 E N 1.430 121.699 120.200 0.115 0.000 2.415 48 E HA 0.157 4.507 4.350 -0.001 0.000 0.260 48 E C 0.945 177.663 176.600 0.195 0.000 1.016 48 E CA -0.157 56.309 56.400 0.109 0.000 0.924 48 E CB 0.553 30.268 29.700 0.024 0.000 0.961 48 E HN 0.482 nan 8.360 nan 0.000 0.459 49 R N 4.207 124.778 120.500 0.118 0.000 2.537 49 R HA 0.087 4.427 4.340 -0.001 0.000 0.280 49 R C -2.098 174.310 176.300 0.180 0.000 1.058 49 R CA -1.350 54.821 56.100 0.119 0.000 1.057 49 R CB 0.201 30.538 30.300 0.062 0.000 0.973 49 R HN 0.188 nan 8.270 nan 0.000 0.438 50 P HA -0.012 nan 4.420 nan 0.000 0.268 50 P C 0.006 177.375 177.300 0.116 0.000 1.208 50 P CA -0.195 63.039 63.100 0.224 0.000 0.777 50 P CB 0.568 32.347 31.700 0.132 0.000 0.875 51 c N -0.034 118.611 118.600 0.075 0.000 2.514 51 c HA 0.087 4.656 4.570 -0.001 0.000 0.271 51 c C 0.850 175.042 174.090 0.169 0.000 1.399 51 c CA 0.696 57.006 56.329 -0.033 0.000 1.765 51 c CB -1.412 40.803 42.510 -0.491 0.000 1.893 51 c HN 0.750 nan 8.230 nan 0.000 0.531 52 D N -2.362 118.172 120.400 0.223 0.000 2.809 52 D HA 0.252 4.891 4.640 -0.001 0.000 0.336 52 D C 0.419 176.842 176.300 0.205 0.000 1.367 52 D CA 0.077 54.223 54.000 0.244 0.000 0.815 52 D CB 0.584 41.589 40.800 0.341 0.000 1.381 52 D HN -0.103 nan 8.370 nan 0.000 0.471 53 A N -0.127 122.793 122.820 0.168 0.000 1.865 53 A HA -0.096 4.224 4.320 -0.001 0.000 0.217 53 A C 2.160 179.820 177.584 0.127 0.000 1.191 53 A CA 2.416 54.525 52.037 0.120 0.000 0.623 53 A CB -0.932 18.121 19.000 0.089 0.000 0.826 53 A HN 0.545 nan 8.150 nan 0.000 0.444 54 L N 0.322 121.640 121.223 0.158 0.000 2.013 54 L HA -0.216 4.124 4.340 -0.001 0.000 0.212 54 L C 1.929 178.904 176.870 0.175 0.000 1.073 54 L CA 2.829 57.737 54.840 0.114 0.000 0.753 54 L CB -0.815 41.258 42.059 0.024 0.000 0.890 54 L HN 0.467 nan 8.230 nan 0.000 0.432 55 D N -0.890 119.711 120.400 0.335 0.000 2.182 55 D HA -0.154 4.486 4.640 -0.001 0.000 0.201 55 D C 2.064 178.480 176.300 0.192 0.000 0.986 55 D CA 1.240 55.453 54.000 0.354 0.000 0.847 55 D CB 0.047 41.084 40.800 0.395 0.000 0.942 55 D HN 0.494 nan 8.370 nan 0.000 0.467 56 A N -0.718 122.171 122.820 0.115 0.000 1.970 56 A HA -0.090 4.229 4.320 -0.001 0.000 0.216 56 A C 2.526 180.106 177.584 -0.006 0.000 1.170 56 A CA 1.015 53.058 52.037 0.010 0.000 0.645 56 A CB -0.721 18.294 19.000 0.024 0.000 0.816 56 A HN 0.430 nan 8.150 nan 0.000 0.447 57 c N -1.237 117.385 118.600 0.037 0.000 2.429 57 c HA -0.155 4.415 4.570 -0.001 0.000 0.277 57 c C 2.854 176.978 174.090 0.057 0.000 1.262 57 c CA 0.859 57.209 56.329 0.035 0.000 1.733 57 c CB -1.626 40.899 42.510 0.026 0.000 2.010 57 c HN 0.739 nan 8.230 nan 0.000 0.483 58 c N 0.309 118.957 118.600 0.079 0.000 2.425 58 c HA -0.182 4.388 4.570 -0.001 0.000 0.277 58 c C 2.807 176.956 174.090 0.099 0.000 1.280 58 c CA 1.272 57.684 56.329 0.137 0.000 1.744 58 c CB -1.348 41.289 42.510 0.213 0.000 1.989 58 c HN 0.693 nan 8.230 nan 0.000 0.491 59 M N 0.733 120.269 119.600 -0.108 0.000 2.080 59 M HA -0.159 4.321 4.480 -0.001 0.000 0.260 59 M C 2.118 178.365 176.300 -0.088 0.000 1.068 59 M CA 2.029 57.035 55.300 -0.489 0.000 1.109 59 M CB -0.234 31.788 32.600 -0.962 0.000 1.342 59 M HN 0.254 nan 8.290 nan 0.000 0.405 60 V N -0.119 119.788 119.914 -0.011 0.000 2.295 60 V HA -0.315 3.805 4.120 -0.001 0.000 0.246 60 V C 2.572 178.730 176.094 0.107 0.000 1.049 60 V CA 2.242 64.581 62.300 0.064 0.000 1.024 60 V CB -1.302 30.544 31.823 0.039 0.000 0.648 60 V HN 0.612 nan 8.190 nan 0.000 0.447 61 H N 0.111 119.194 119.070 0.021 0.000 2.319 61 H HA -0.201 4.355 4.556 -0.001 0.000 0.299 61 H C 2.189 177.523 175.328 0.010 0.000 1.092 61 H CA 2.129 58.192 56.048 0.024 0.000 1.302 61 H CB -0.030 29.753 29.762 0.035 0.000 1.373 61 H HN 0.404 nan 8.280 nan 0.000 0.497 62 D N -0.174 120.241 120.400 0.026 0.000 2.116 62 D HA -0.163 4.477 4.640 -0.001 0.000 0.193 62 D C 2.245 178.417 176.300 -0.213 0.000 0.998 62 D CA 1.198 55.137 54.000 -0.101 0.000 0.836 62 D CB -0.476 40.275 40.800 -0.081 0.000 0.951 62 D HN 0.574 nan 8.370 nan 0.000 0.449 63 H N -0.602 118.441 119.070 -0.046 0.000 2.395 63 H HA -0.022 4.534 4.556 -0.000 0.000 0.299 63 H C 2.438 177.733 175.328 -0.055 0.000 1.070 63 H CA 0.733 56.752 56.048 -0.048 0.000 1.356 63 H CB -0.668 29.069 29.762 -0.042 0.000 1.401 63 H HN 0.230 nan 8.280 nan 0.000 0.524 64 c N 0.749 119.384 118.600 0.059 0.000 2.393 64 c HA -0.133 4.437 4.570 -0.001 0.000 0.276 64 c C 2.952 177.068 174.090 0.042 0.000 1.215 64 c CA 1.004 57.379 56.329 0.076 0.000 1.743 64 c CB -1.146 41.357 42.510 -0.011 0.000 2.044 64 c HN 0.265 nan 8.230 nan 0.000 0.464 65 V N 0.828 120.611 119.914 -0.220 0.000 2.287 65 V HA -0.226 3.893 4.120 -0.001 0.000 0.248 65 V C 2.198 178.181 176.094 -0.186 0.000 1.053 65 V CA 2.718 64.836 62.300 -0.303 0.000 1.027 65 V CB -0.886 30.590 31.823 -0.578 0.000 0.646 65 V HN 0.657 nan 8.190 nan 0.000 0.447 66 D N 0.286 120.594 120.400 -0.154 0.000 2.178 66 D HA -0.161 4.478 4.640 -0.001 0.000 0.201 66 D C 1.953 178.213 176.300 -0.066 0.000 0.980 66 D CA 1.679 55.617 54.000 -0.104 0.000 0.842 66 D CB -0.065 40.688 40.800 -0.079 0.000 0.948 66 D HN 0.573 nan 8.370 nan 0.000 0.472 67 T N -3.796 110.723 114.554 -0.057 0.000 3.122 67 T HA 0.106 4.455 4.350 -0.001 0.000 0.250 67 T C 0.236 174.746 174.700 -0.317 0.000 1.067 67 T CA -0.125 61.888 62.100 -0.146 0.000 0.966 67 T CB -0.317 68.460 68.868 -0.152 0.000 1.002 67 T HN 0.144 nan 8.240 nan 0.000 0.542 68 H N 1.578 120.601 119.070 -0.078 0.000 2.505 68 H HA 0.416 4.972 4.556 -0.001 0.000 0.260 68 H C -0.102 175.183 175.328 -0.073 0.000 1.232 68 H CA -0.847 55.159 56.048 -0.070 0.000 0.991 68 H CB -0.464 29.251 29.762 -0.078 0.000 1.729 68 H HN 0.307 nan 8.280 nan 0.000 0.561 69 N N 1.115 119.807 118.700 -0.013 0.000 2.735 69 N HA -0.223 4.517 4.740 -0.001 0.000 0.248 69 N C -0.966 174.526 175.510 -0.029 0.000 1.083 69 N CA 0.931 53.971 53.050 -0.016 0.000 0.703 69 N CB -0.957 37.531 38.487 0.003 0.000 1.005 69 N HN 0.537 nan 8.380 nan 0.000 0.550 70 D N -1.516 118.839 120.400 -0.076 0.000 2.772 70 D HA -0.184 4.455 4.640 -0.001 0.000 0.233 70 D C -0.693 175.491 176.300 -0.193 0.000 1.143 70 D CA 1.230 55.133 54.000 -0.163 0.000 0.700 70 D CB -0.761 39.990 40.800 -0.081 0.000 1.076 70 D HN 0.557 nan 8.370 nan 0.000 0.430 71 D N -0.666 119.649 120.400 -0.142 0.000 2.411 71 D HA 0.169 4.809 4.640 -0.001 0.000 0.225 71 D C 0.710 176.941 176.300 -0.116 0.000 1.156 71 D CA -0.336 53.629 54.000 -0.059 0.000 0.874 71 D CB 0.106 40.905 40.800 -0.002 0.000 1.034 71 D HN 0.169 nan 8.370 nan 0.000 0.502 72 Y N 2.256 122.565 120.300 0.015 0.000 2.509 72 Y HA -0.014 4.536 4.550 -0.000 0.000 0.293 72 Y C 1.504 177.440 175.900 0.060 0.000 1.133 72 Y CA 0.219 58.344 58.100 0.041 0.000 1.283 72 Y CB 0.264 38.764 38.460 0.066 0.000 1.001 72 Y HN 0.376 nan 8.280 nan 0.000 0.555 73 L N 0.220 121.549 121.223 0.177 0.000 2.685 73 L HA 0.074 4.414 4.340 -0.001 0.000 0.233 73 L C 0.425 177.329 176.870 0.056 0.000 1.173 73 L CA -0.197 54.712 54.840 0.116 0.000 0.961 73 L CB -1.042 41.074 42.059 0.096 0.000 1.217 73 L HN 0.159 nan 8.230 nan 0.000 0.478 74 N N 0.133 118.843 118.700 0.018 0.000 2.475 74 N HA -0.070 4.670 4.740 -0.001 0.000 0.267 74 N C 1.455 176.943 175.510 -0.037 0.000 1.169 74 N CA 0.791 53.809 53.050 -0.053 0.000 0.947 74 N CB 1.395 39.782 38.487 -0.167 0.000 1.061 74 N HN 0.305 nan 8.380 nan 0.000 0.466 75 T N 2.264 116.795 114.554 -0.039 0.000 2.821 75 T HA -0.115 4.234 4.350 -0.001 0.000 0.267 75 T C 2.062 176.747 174.700 -0.026 0.000 1.046 75 T CA 0.925 63.016 62.100 -0.015 0.000 1.139 75 T CB -0.009 68.851 68.868 -0.013 0.000 0.871 75 T HN 0.529 nan 8.240 nan 0.000 0.454 76 M N 0.543 120.098 119.600 -0.076 0.000 2.067 76 M HA -0.047 4.433 4.480 -0.001 0.000 0.260 76 M C 2.853 179.123 176.300 -0.051 0.000 1.069 76 M CA 1.788 57.041 55.300 -0.077 0.000 1.117 76 M CB -0.905 31.615 32.600 -0.133 0.000 1.334 76 M HN 0.434 nan 8.290 nan 0.000 0.407 77 c N 0.761 119.302 118.600 -0.098 0.000 2.393 77 c HA -0.162 4.407 4.570 -0.001 0.000 0.276 77 c C 2.500 176.709 174.090 0.199 0.000 1.215 77 c CA 1.027 57.353 56.329 -0.006 0.000 1.743 77 c CB -1.548 40.868 42.510 -0.157 0.000 2.044 77 c HN 0.582 nan 8.230 nan 0.000 0.464 78 N N 0.618 119.417 118.700 0.166 0.000 2.142 78 N HA -0.096 4.644 4.740 -0.001 0.000 0.186 78 N C 1.666 177.215 175.510 0.065 0.000 1.023 78 N CA 1.156 54.296 53.050 0.150 0.000 0.852 78 N CB -0.514 38.051 38.487 0.130 0.000 0.998 78 N HN 0.651 nan 8.380 nan 0.000 0.424 79 E N 0.647 120.875 120.200 0.046 0.000 2.106 79 E HA -0.061 4.289 4.350 -0.001 0.000 0.192 79 E C 1.367 177.983 176.600 0.026 0.000 0.984 79 E CA 0.594 57.011 56.400 0.028 0.000 0.806 79 E CB -0.011 29.700 29.700 0.018 0.000 0.750 79 E HN 0.302 nan 8.360 nan 0.000 0.458 80 N N 0.985 119.706 118.700 0.035 0.000 2.104 80 N HA -0.163 4.576 4.740 -0.001 0.000 0.190 80 N C 1.790 177.324 175.510 0.039 0.000 1.024 80 N CA 0.671 53.743 53.050 0.037 0.000 0.853 80 N CB -0.352 38.161 38.487 0.043 0.000 1.008 80 N HN 0.089 nan 8.380 nan 0.000 0.424 81 L N 1.251 122.506 121.223 0.053 0.000 2.017 81 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 81 L C 1.998 178.856 176.870 -0.020 0.000 1.073 81 L CA 1.322 56.166 54.840 0.006 0.000 0.745 81 L CB -0.801 41.203 42.059 -0.092 0.000 0.894 81 L HN 0.136 nan 8.230 nan 0.000 0.432 82 L N -1.344 119.869 121.223 -0.017 0.000 2.013 82 L HA -0.275 4.064 4.340 -0.001 0.000 0.212 82 L C 2.585 179.451 176.870 -0.006 0.000 1.073 82 L CA 1.629 56.460 54.840 -0.015 0.000 0.753 82 L CB -0.923 41.134 42.059 -0.004 0.000 0.890 82 L HN 0.259 nan 8.230 nan 0.000 0.432 83 S N -1.093 114.609 115.700 0.003 0.000 2.365 83 S HA -0.270 4.199 4.470 -0.001 0.000 0.225 83 S C 2.137 176.740 174.600 0.005 0.000 1.039 83 S CA 1.673 59.877 58.200 0.006 0.000 1.033 83 S CB -0.452 62.755 63.200 0.010 0.000 0.887 83 S HN 0.555 nan 8.310 nan 0.000 0.447 84 c N 1.160 119.764 118.600 0.007 0.000 2.453 84 c HA 0.043 4.613 4.570 -0.001 0.000 0.277 84 c C 2.403 176.494 174.090 0.003 0.000 1.262 84 c CA 0.411 56.746 56.329 0.009 0.000 1.718 84 c CB -1.448 41.071 42.510 0.015 0.000 2.031 84 c HN 0.614 nan 8.230 nan 0.000 0.480 85 I N 0.996 121.561 120.570 -0.009 0.000 2.264 85 I HA -0.200 3.969 4.170 -0.001 0.000 0.248 85 I C 1.912 178.022 176.117 -0.012 0.000 1.111 85 I CA 1.853 63.142 61.300 -0.018 0.000 1.382 85 I CB -0.571 37.407 38.000 -0.037 0.000 1.060 85 I HN 0.358 nan 8.210 nan 0.000 0.418 86 D N 0.516 120.911 120.400 -0.008 0.000 2.310 86 D HA -0.121 4.518 4.640 -0.001 0.000 0.212 86 D C 1.978 178.278 176.300 0.001 0.000 0.965 86 D CA 0.977 54.974 54.000 -0.005 0.000 0.879 86 D CB -0.080 40.719 40.800 -0.003 0.000 0.921 86 D HN 0.254 nan 8.370 nan 0.000 0.510 87 R N -0.449 120.054 120.500 0.004 0.000 2.397 87 R HA 0.187 4.527 4.340 -0.001 0.000 0.241 87 R C 0.004 176.313 176.300 0.014 0.000 0.914 87 R CA -0.143 55.963 56.100 0.009 0.000 1.071 87 R CB 0.896 31.201 30.300 0.010 0.000 1.116 87 R HN -0.084 nan 8.270 nan 0.000 0.524 88 V N 1.760 121.682 119.914 0.014 0.000 2.673 88 V HA 0.077 4.197 4.120 -0.001 0.000 0.303 88 V C 0.255 176.366 176.094 0.027 0.000 1.046 88 V CA 0.650 62.965 62.300 0.025 0.000 1.126 88 V CB 0.958 32.794 31.823 0.022 0.000 0.934 88 V HN 0.494 nan 8.190 nan 0.000 0.487 89 S N 2.918 118.640 115.700 0.037 0.000 2.615 89 S HA 0.868 5.338 4.470 -0.001 0.000 0.268 89 S C -0.455 174.172 174.600 0.044 0.000 1.146 89 S CA -0.042 58.179 58.200 0.035 0.000 0.818 89 S CB 1.572 64.787 63.200 0.025 0.000 1.111 89 S HN 2.300 nan 8.310 nan 0.000 0.465 90 G N 0.044 108.868 108.800 0.039 0.000 2.603 90 G HA2 0.473 4.432 3.960 -0.001 0.000 0.686 90 G HA3 0.473 4.432 3.960 -0.001 0.000 0.686 90 G C 0.000 174.929 174.900 0.048 0.000 1.286 90 G CA -0.150 44.976 45.100 0.043 0.000 0.871 90 G HN 2.064 nan 8.290 nan 0.000 0.568 91 A N -0.091 122.757 122.820 0.046 0.000 2.498 91 A HA 0.682 5.001 4.320 -0.001 0.000 0.239 91 A C 1.023 178.649 177.584 0.070 0.000 1.068 91 A CA 1.743 53.807 52.037 0.045 0.000 0.766 91 A CB 0.570 19.594 19.000 0.041 0.000 1.003 91 A HN 2.173 nan 8.150 nan 0.000 0.497 92 T N 0.729 115.309 114.554 0.043 0.000 2.910 92 T HA 0.619 4.969 4.350 -0.001 0.000 0.279 92 T C -0.001 174.724 174.700 0.041 0.000 0.989 92 T CA -0.584 61.549 62.100 0.054 0.000 0.968 92 T CB 0.069 68.895 68.868 -0.070 0.000 1.135 92 T HN 0.790 nan 8.240 nan 0.000 0.562 93 F N 0.793 120.735 119.950 -0.015 0.000 2.471 93 F HA 0.445 4.972 4.527 -0.000 0.000 0.353 93 F C -1.788 173.994 175.800 -0.031 0.000 1.113 93 F CA -2.397 55.587 58.000 -0.027 0.000 1.262 93 F CB -1.072 37.901 39.000 -0.046 0.000 1.146 93 F HN 0.357 nan 8.300 nan 0.000 0.578 94 P HA -0.086 nan 4.420 nan 0.000 0.216 94 P C 1.578 178.859 177.300 -0.031 0.000 1.153 94 P CA 2.142 65.247 63.100 0.007 0.000 0.858 94 P CB -0.070 31.657 31.700 0.045 0.000 0.789 95 G N -1.494 107.346 108.800 0.067 0.000 3.088 95 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.212 95 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.212 95 G C 0.579 175.443 174.900 -0.060 0.000 1.173 95 G CA -0.138 44.992 45.100 0.050 0.000 0.779 95 G HN 0.209 nan 8.290 nan 0.000 0.540 96 N N 1.212 119.641 118.700 -0.451 0.000 2.412 96 N HA 0.050 4.789 4.740 -0.001 0.000 0.279 96 N C 1.280 176.601 175.510 -0.314 0.000 1.287 96 N CA 0.143 52.759 53.050 -0.724 0.000 0.948 96 N CB 0.546 38.139 38.487 -1.490 0.000 1.255 96 N HN 0.196 nan 8.380 nan 0.000 0.485 97 K N 1.262 121.564 120.400 -0.163 0.000 2.432 97 K HA 0.064 4.383 4.320 -0.001 0.000 0.196 97 K C 0.321 176.882 176.600 -0.065 0.000 1.038 97 K CA 0.220 56.450 56.287 -0.095 0.000 0.986 97 K CB 0.128 32.588 32.500 -0.066 0.000 0.782 97 K HN 0.474 nan 8.250 nan 0.000 0.485 98 c N 1.728 120.297 118.600 -0.053 0.000 2.459 98 c HA 0.192 4.762 4.570 -0.001 0.000 0.374 98 c C 0.607 174.721 174.090 0.040 0.000 1.241 98 c CA -1.357 55.005 56.329 0.055 0.000 2.352 98 c CB 0.205 42.866 42.510 0.252 0.000 2.490 98 c HN 0.378 nan 8.230 nan 0.000 0.583 99 N N 1.184 119.916 118.700 0.055 0.000 2.419 99 N HA 0.146 4.885 4.740 -0.001 0.000 0.264 99 N C 0.813 176.365 175.510 0.069 0.000 1.031 99 N CA -0.033 53.038 53.050 0.036 0.000 0.951 99 N CB 1.338 39.834 38.487 0.014 0.000 1.101 99 N HN 0.460 nan 8.380 nan 0.000 0.488 100 V N 4.405 124.364 119.914 0.075 0.000 2.219 100 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 100 V C 2.407 178.504 176.094 0.005 0.000 1.053 100 V CA 2.461 64.811 62.300 0.083 0.000 1.009 100 V CB -1.169 30.707 31.823 0.088 0.000 0.636 100 V HN 0.835 nan 8.190 nan 0.000 0.445 101 G N -1.710 107.093 108.800 0.004 0.000 2.469 101 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.219 101 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.219 101 G C 1.574 176.461 174.900 -0.020 0.000 1.150 101 G CA 1.115 46.208 45.100 -0.011 0.000 0.763 101 G HN 0.542 nan 8.290 nan 0.000 0.561 102 Q N -0.532 119.261 119.800 -0.011 0.000 2.079 102 Q HA -0.104 4.236 4.340 -0.001 0.000 0.200 102 Q C 2.686 178.671 176.000 -0.025 0.000 0.974 102 Q CA 1.735 57.531 55.803 -0.012 0.000 0.840 102 Q CB -0.149 28.590 28.738 0.001 0.000 0.898 102 Q HN 0.465 nan 8.270 nan 0.000 0.430 103 T N 0.431 114.962 114.554 -0.038 0.000 2.812 103 T HA -0.046 4.303 4.350 -0.001 0.000 0.264 103 T C 1.772 176.387 174.700 -0.141 0.000 1.042 103 T CA 0.979 63.028 62.100 -0.086 0.000 1.140 103 T CB -0.323 68.479 68.868 -0.109 0.000 0.870 103 T HN 0.436 nan 8.240 nan 0.000 0.445 104 A N 1.150 123.878 122.820 -0.154 0.000 1.927 104 A HA -0.192 4.128 4.320 -0.001 0.000 0.220 104 A C 2.557 180.093 177.584 -0.079 0.000 1.185 104 A CA 2.359 54.322 52.037 -0.123 0.000 0.639 104 A CB -1.190 17.758 19.000 -0.086 0.000 0.820 104 A HN 0.447 nan 8.150 nan 0.000 0.451 105 S N -1.054 114.612 115.700 -0.057 0.000 2.382 105 S HA -0.112 4.357 4.470 -0.001 0.000 0.228 105 S C 1.895 176.470 174.600 -0.041 0.000 1.027 105 S CA 1.460 59.635 58.200 -0.042 0.000 0.991 105 S CB -0.474 62.708 63.200 -0.030 0.000 0.823 105 S HN 0.342 nan 8.310 nan 0.000 0.469 106 V N 2.016 121.905 119.914 -0.042 0.000 2.295 106 V HA -0.160 3.960 4.120 -0.001 0.000 0.246 106 V C 2.168 178.238 176.094 -0.041 0.000 1.049 106 V CA 1.870 64.150 62.300 -0.033 0.000 1.024 106 V CB -0.656 31.155 31.823 -0.020 0.000 0.648 106 V HN 0.489 nan 8.190 nan 0.000 0.447 107 I N -0.373 120.162 120.570 -0.058 0.000 2.142 107 I HA -0.276 3.893 4.170 -0.001 0.000 0.240 107 I C 2.767 178.847 176.117 -0.062 0.000 1.078 107 I CA 1.881 63.143 61.300 -0.064 0.000 1.343 107 I CB -0.521 37.426 38.000 -0.089 0.000 1.046 107 I HN 0.189 nan 8.210 nan 0.000 0.405 108 R N 1.042 121.506 120.500 -0.060 0.000 2.096 108 R HA -0.196 4.144 4.340 -0.001 0.000 0.240 108 R C 2.353 178.629 176.300 -0.040 0.000 1.139 108 R CA 1.956 58.026 56.100 -0.049 0.000 0.952 108 R CB -0.689 29.586 30.300 -0.042 0.000 0.854 108 R HN 0.483 nan 8.270 nan 0.000 0.436 109 G N -0.287 108.489 108.800 -0.039 0.000 2.442 109 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.219 109 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.219 109 G C 1.392 176.271 174.900 -0.036 0.000 1.141 109 G CA 0.793 45.870 45.100 -0.040 0.000 0.763 109 G HN 0.277 nan 8.290 nan 0.000 0.554 110 V N 1.097 120.992 119.914 -0.031 0.000 2.379 110 V HA -0.068 4.051 4.120 -0.001 0.000 0.245 110 V C 2.735 178.823 176.094 -0.009 0.000 1.044 110 V CA 1.023 63.310 62.300 -0.021 0.000 1.036 110 V CB -0.159 31.652 31.823 -0.020 0.000 0.664 110 V HN 0.275 nan 8.190 nan 0.000 0.453 111 I N -0.141 120.415 120.570 -0.023 0.000 2.315 111 I HA -0.171 3.999 4.170 -0.001 0.000 0.248 111 I C 2.403 178.531 176.117 0.017 0.000 1.117 111 I CA 1.374 62.665 61.300 -0.015 0.000 1.404 111 I CB -1.326 36.630 38.000 -0.073 0.000 1.071 111 I HN 0.449 nan 8.210 nan 0.000 0.419 112 E N 0.421 120.625 120.200 0.007 0.000 2.153 112 E HA -0.171 4.179 4.350 -0.001 0.000 0.194 112 E C 2.057 178.693 176.600 0.060 0.000 0.988 112 E CA 1.740 58.155 56.400 0.026 0.000 0.811 112 E CB -0.043 29.652 29.700 -0.009 0.000 0.746 112 E HN 0.438 nan 8.360 nan 0.000 0.466 113 T N 0.471 115.045 114.554 0.033 0.000 2.857 113 T HA -0.076 4.274 4.350 -0.001 0.000 0.266 113 T C 1.936 176.714 174.700 0.129 0.000 1.048 113 T CA 1.031 63.169 62.100 0.063 0.000 1.139 113 T CB -0.098 68.775 68.868 0.009 0.000 0.874 113 T HN 0.223 nan 8.240 nan 0.000 0.455 114 A N 0.903 123.780 122.820 0.095 0.000 2.015 114 A HA 0.017 4.337 4.320 -0.001 0.000 0.219 114 A C 2.468 180.119 177.584 0.112 0.000 1.163 114 A CA 0.958 53.058 52.037 0.105 0.000 0.646 114 A CB -0.699 18.367 19.000 0.110 0.000 0.806 114 A HN 0.377 nan 8.150 nan 0.000 0.448 115 V N -1.715 118.268 119.914 0.116 0.000 2.488 115 V HA -0.150 3.970 4.120 -0.001 0.000 0.246 115 V C 2.170 178.339 176.094 0.125 0.000 1.046 115 V CA 1.677 64.039 62.300 0.103 0.000 1.053 115 V CB -0.901 30.976 31.823 0.091 0.000 0.679 115 V HN 0.577 nan 8.190 nan 0.000 0.458 116 F N 1.514 121.470 119.950 0.010 0.000 2.102 116 F HA -0.113 4.413 4.527 -0.001 0.000 0.298 116 F C 2.381 178.186 175.800 0.009 0.000 1.105 116 F CA 1.522 59.526 58.000 0.007 0.000 1.239 116 F CB -0.497 38.505 39.000 0.004 0.000 0.991 116 F HN 0.075 nan 8.300 nan 0.000 0.474 117 A N -0.031 122.900 122.820 0.185 0.000 1.933 117 A HA -0.069 4.250 4.320 -0.001 0.000 0.218 117 A C 2.467 180.065 177.584 0.024 0.000 1.175 117 A CA 1.620 53.711 52.037 0.090 0.000 0.628 117 A CB -1.782 17.279 19.000 0.102 0.000 0.814 117 A HN 0.487 nan 8.150 nan 0.000 0.444 118 G N -0.312 108.508 108.800 0.034 0.000 2.442 118 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.219 118 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.219 118 G C 1.649 176.532 174.900 -0.028 0.000 1.141 118 G CA 1.145 46.253 45.100 0.013 0.000 0.763 118 G HN 0.598 nan 8.290 nan 0.000 0.554 119 K N -0.288 120.068 120.400 -0.074 0.000 2.228 119 K HA 0.119 4.439 4.320 -0.001 0.000 0.202 119 K C 2.126 178.641 176.600 -0.142 0.000 1.051 119 K CA 0.282 56.495 56.287 -0.122 0.000 0.960 119 K CB 0.046 32.434 32.500 -0.187 0.000 0.743 119 K HN 0.226 nan 8.250 nan 0.000 0.458 120 I N 0.948 121.427 120.570 -0.151 0.000 2.876 120 I HA -0.008 4.161 4.170 -0.001 0.000 0.264 120 I C 1.219 177.302 176.117 -0.056 0.000 1.204 120 I CA 0.820 62.051 61.300 -0.116 0.000 1.485 120 I CB -0.813 37.124 38.000 -0.104 0.000 1.103 120 I HN 0.053 nan 8.210 nan 0.000 0.446 121 L N 0.000 121.201 121.223 -0.037 0.000 2.949 121 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 121 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 121 L CB 0.000 42.060 42.059 0.002 0.000 0.961 121 L HN 0.000 nan 8.230 nan 0.000 0.502