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 2uz2_1_A DATA FIRST_RESID 4 DATA SEQUENCE QKcNLQGQWR NKLGSNLIIE SVSQNGEFTG TYFTSVSLXX XXIRISPLTG DATA SEQUENCE YQKLTEKPTF GFTVHWAFSD SITVWTGQcF LNEKGEEILH TMWLLRSSQE DATA SEQUENCE KEQDNWTGTR VGANTFTRL 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.023 176.000 0.039 0.000 1.003 4 Q CA 0.000 55.817 55.803 0.023 0.000 1.022 4 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 5 K N 0.661 121.084 120.400 0.038 0.000 2.895 5 K HA 0.236 4.557 4.320 0.001 0.000 0.200 5 K C -0.478 176.147 176.600 0.041 0.000 1.133 5 K CA -0.245 56.066 56.287 0.041 0.000 1.060 5 K CB 0.303 32.821 32.500 0.030 0.000 0.735 5 K HN 0.795 nan 8.250 nan 0.000 0.451 6 c N 1.009 119.644 118.600 0.059 0.000 4.454 6 c HA -0.158 4.412 4.570 0.001 0.000 0.298 6 c C 0.526 174.630 174.090 0.023 0.000 1.384 6 c CA -0.257 56.106 56.329 0.057 0.000 2.002 6 c CB -2.261 40.267 42.510 0.029 0.000 1.249 6 c HN 0.514 nan 8.230 nan 0.000 0.783 7 N N 0.571 119.286 118.700 0.025 0.000 2.405 7 N HA 0.231 4.971 4.740 0.001 0.000 0.260 7 N C 0.656 176.164 175.510 -0.004 0.000 1.152 7 N CA -0.164 52.882 53.050 -0.007 0.000 0.948 7 N CB 0.621 39.104 38.487 -0.007 0.000 1.111 7 N HN 0.338 nan 8.380 nan 0.000 0.485 8 L N 2.648 123.802 121.223 -0.116 0.000 2.456 8 L HA -0.030 4.310 4.340 0.001 0.000 0.224 8 L C 1.444 178.290 176.870 -0.041 0.000 1.148 8 L CA 0.868 55.594 54.840 -0.191 0.000 0.825 8 L CB -0.810 40.829 42.059 -0.701 0.000 0.937 8 L HN 0.619 nan 8.230 nan 0.000 0.450 9 Q N -0.128 119.616 119.800 -0.094 0.000 2.283 9 Q HA 0.365 4.706 4.340 0.001 0.000 0.301 9 Q C 0.424 176.385 176.000 -0.066 0.000 1.063 9 Q CA 0.907 56.655 55.803 -0.093 0.000 0.952 9 Q CB 0.261 28.948 28.738 -0.085 0.000 1.166 9 Q HN 0.361 nan 8.270 nan 0.000 0.381 10 G N 2.533 111.272 108.800 -0.102 0.000 2.316 10 G HA2 -0.115 3.846 3.960 0.001 0.000 0.349 10 G HA3 -0.115 3.846 3.960 0.001 0.000 0.349 10 G C -1.600 173.164 174.900 -0.227 0.000 1.274 10 G CA -0.856 44.118 45.100 -0.210 0.000 1.018 10 G HN 0.599 nan 8.290 nan 0.000 0.486 11 Q N -0.779 118.805 119.800 -0.361 0.000 2.282 11 Q HA 0.614 4.954 4.340 0.001 0.000 0.260 11 Q C -1.284 174.459 176.000 -0.430 0.000 0.964 11 Q CA -0.301 55.350 55.803 -0.254 0.000 0.880 11 Q CB 2.263 30.901 28.738 -0.167 0.000 1.286 11 Q HN 0.507 nan 8.270 nan 0.000 0.445 12 W N 1.606 122.835 121.300 -0.117 0.000 2.950 12 W HA 0.492 5.153 4.660 0.001 0.000 0.340 12 W C -0.324 176.246 176.519 0.086 0.000 1.139 12 W CA -0.792 56.539 57.345 -0.024 0.000 1.188 12 W CB 1.486 30.893 29.460 -0.090 0.000 1.426 12 W HN 0.532 nan 8.180 nan 0.000 0.531 13 R N 1.514 122.261 120.500 0.412 0.000 2.795 13 R HA 0.699 5.040 4.340 0.001 0.000 0.275 13 R C -0.544 175.896 176.300 0.234 0.000 0.981 13 R CA -0.869 55.410 56.100 0.298 0.000 0.917 13 R CB 1.406 31.792 30.300 0.143 0.000 1.202 13 R HN 0.506 nan 8.270 nan 0.000 0.469 14 N N 0.717 119.418 118.700 0.003 0.000 2.563 14 N HA 0.226 4.966 4.740 0.001 0.000 0.288 14 N C -0.145 175.325 175.510 -0.067 0.000 1.246 14 N CA -1.023 51.873 53.050 -0.256 0.000 0.946 14 N CB 0.832 38.901 38.487 -0.697 0.000 1.213 14 N HN 0.679 nan 8.380 nan 0.000 0.578 15 K N -0.510 119.858 120.400 -0.053 0.000 2.365 15 K HA 0.131 4.451 4.320 0.001 0.000 0.199 15 K C 1.255 177.867 176.600 0.019 0.000 1.045 15 K CA 0.569 56.859 56.287 0.005 0.000 0.962 15 K CB -0.354 32.160 32.500 0.023 0.000 0.759 15 K HN 0.452 nan 8.250 nan 0.000 0.469 16 L N -0.471 120.764 121.223 0.021 0.000 2.478 16 L HA -0.002 4.339 4.340 0.001 0.000 0.223 16 L C 1.270 178.151 176.870 0.018 0.000 1.140 16 L CA 0.688 55.546 54.840 0.031 0.000 0.842 16 L CB -0.041 42.049 42.059 0.053 0.000 0.953 16 L HN 0.409 nan 8.230 nan 0.000 0.452 17 G N -0.958 107.855 108.800 0.021 0.000 2.159 17 G HA2 -0.244 3.716 3.960 0.001 0.000 0.227 17 G HA3 -0.244 3.716 3.960 0.001 0.000 0.227 17 G C 0.296 175.204 174.900 0.013 0.000 0.986 17 G CA 0.150 45.265 45.100 0.026 0.000 0.651 17 G HN 0.268 nan 8.290 nan 0.000 0.523 18 S N 0.538 116.247 115.700 0.015 0.000 2.585 18 S HA 0.535 5.005 4.470 0.001 0.000 0.273 18 S C 0.194 174.791 174.600 -0.005 0.000 1.339 18 S CA -0.194 57.994 58.200 -0.021 0.000 1.028 18 S CB 0.893 64.183 63.200 0.150 0.000 0.906 18 S HN 0.426 nan 8.310 nan 0.000 0.528 19 N N 1.275 119.923 118.700 -0.087 0.000 2.342 19 N HA 0.508 5.248 4.740 0.001 0.000 0.293 19 N C -1.351 173.955 175.510 -0.341 0.000 1.026 19 N CA -0.597 52.431 53.050 -0.036 0.000 0.857 19 N CB 1.464 40.040 38.487 0.148 0.000 1.256 19 N HN 0.410 nan 8.380 nan 0.000 0.484 20 L N 3.138 124.224 121.223 -0.228 0.000 2.319 20 L HA 0.637 4.977 4.340 0.001 0.000 0.281 20 L C -1.239 175.543 176.870 -0.147 0.000 1.005 20 L CA -0.291 54.336 54.840 -0.355 0.000 0.828 20 L CB 0.592 42.348 42.059 -0.505 0.000 1.227 20 L HN 0.488 nan 8.230 nan 0.000 0.415 21 I N 6.711 127.179 120.570 -0.170 0.000 2.382 21 I HA 0.412 4.582 4.170 0.001 0.000 0.286 21 I C -0.629 175.392 176.117 -0.160 0.000 1.002 21 I CA -0.356 60.876 61.300 -0.114 0.000 1.135 21 I CB 1.459 39.405 38.000 -0.090 0.000 1.288 21 I HN 0.530 nan 8.210 nan 0.000 0.448 22 I N 6.159 126.634 120.570 -0.158 0.000 2.406 22 I HA 0.313 4.483 4.170 0.001 0.000 0.290 22 I C 0.267 176.290 176.117 -0.156 0.000 0.999 22 I CA -0.549 60.607 61.300 -0.240 0.000 1.124 22 I CB 1.776 39.471 38.000 -0.509 0.000 1.289 22 I HN 0.580 nan 8.210 nan 0.000 0.441 23 E N 3.177 123.318 120.200 -0.098 0.000 2.385 23 E HA 0.258 4.608 4.350 0.001 0.000 0.254 23 E C -0.176 176.394 176.600 -0.050 0.000 1.228 23 E CA -0.654 55.712 56.400 -0.058 0.000 0.956 23 E CB 0.662 30.346 29.700 -0.026 0.000 1.116 23 E HN 0.467 nan 8.360 nan 0.000 0.507 24 S N 0.638 116.320 115.700 -0.031 0.000 2.563 24 S HA -0.010 4.461 4.470 0.001 0.000 0.294 24 S C -0.185 174.424 174.600 0.015 0.000 1.279 24 S CA -0.401 57.788 58.200 -0.018 0.000 1.069 24 S CB 0.177 63.370 63.200 -0.011 0.000 0.828 24 S HN 0.208 nan 8.310 nan 0.000 0.497 25 V N 4.277 124.202 119.914 0.019 0.000 2.555 25 V HA 0.160 4.280 4.120 0.001 0.000 0.286 25 V C 0.837 176.971 176.094 0.067 0.000 1.044 25 V CA -0.284 62.061 62.300 0.076 0.000 1.026 25 V CB 1.412 33.275 31.823 0.067 0.000 0.981 25 V HN 0.893 nan 8.190 nan 0.000 0.480 26 S N 2.861 118.609 115.700 0.080 0.000 2.600 26 S HA 0.061 4.531 4.470 0.001 0.000 0.265 26 S C 1.432 176.072 174.600 0.068 0.000 1.325 26 S CA 0.088 58.324 58.200 0.060 0.000 1.002 26 S CB 0.849 64.080 63.200 0.051 0.000 0.921 26 S HN 0.915 nan 8.310 nan 0.000 0.554 27 Q N 2.024 121.856 119.800 0.052 0.000 2.217 27 Q HA -0.215 4.126 4.340 0.001 0.000 0.209 27 Q C 0.931 176.969 176.000 0.063 0.000 0.988 27 Q CA 2.047 57.879 55.803 0.049 0.000 0.878 27 Q CB -0.663 28.096 28.738 0.036 0.000 0.909 27 Q HN 0.748 nan 8.270 nan 0.000 0.424 28 N N -0.273 118.476 118.700 0.082 0.000 2.270 28 N HA 0.130 4.870 4.740 0.001 0.000 0.198 28 N C 0.920 176.523 175.510 0.156 0.000 1.117 28 N CA 0.658 53.768 53.050 0.099 0.000 0.845 28 N CB 0.767 39.317 38.487 0.106 0.000 0.980 28 N HN 0.472 nan 8.380 nan 0.000 0.486 29 G N -0.165 108.734 108.800 0.166 0.000 2.176 29 G HA2 -0.320 3.640 3.960 0.001 0.000 0.253 29 G HA3 -0.320 3.640 3.960 0.001 0.000 0.253 29 G C -0.256 174.823 174.900 0.297 0.000 0.979 29 G CA 0.212 45.452 45.100 0.233 0.000 0.641 29 G HN 0.573 nan 8.290 nan 0.000 0.530 30 E N 0.168 120.490 120.200 0.204 0.000 2.354 30 E HA 0.563 4.913 4.350 0.001 0.000 0.269 30 E C 0.175 176.766 176.600 -0.015 0.000 1.036 30 E CA -0.559 55.790 56.400 -0.085 0.000 0.876 30 E CB 0.209 29.809 29.700 -0.166 0.000 1.009 30 E HN 0.585 nan 8.360 nan 0.000 0.416 31 F N 0.268 120.114 119.950 -0.173 0.000 2.629 31 F HA 0.660 5.187 4.527 0.000 0.000 0.316 31 F C -0.632 175.064 175.800 -0.173 0.000 1.081 31 F CA -0.848 57.064 58.000 -0.146 0.000 0.954 31 F CB 1.256 40.173 39.000 -0.139 0.000 1.337 31 F HN 0.316 nan 8.300 nan 0.000 0.474 32 T N -1.425 113.201 114.554 0.121 0.000 2.864 32 T HA 0.998 5.349 4.350 0.001 0.000 0.289 32 T C -0.373 174.361 174.700 0.055 0.000 1.082 32 T CA -0.426 61.688 62.100 0.024 0.000 1.009 32 T CB 1.462 70.308 68.868 -0.038 0.000 1.234 32 T HN 1.916 nan 8.240 nan 0.000 0.526 33 G N -0.450 108.341 108.800 -0.015 0.000 2.356 33 G HA2 0.525 4.486 3.960 0.001 0.000 0.281 33 G HA3 0.525 4.486 3.960 0.001 0.000 0.281 33 G C -1.491 173.375 174.900 -0.056 0.000 1.246 33 G CA -0.449 44.619 45.100 -0.054 0.000 0.889 33 G HN 0.947 nan 8.290 nan 0.000 0.486 34 T N -0.224 114.292 114.554 -0.064 0.000 2.952 34 T HA 0.573 4.923 4.350 0.001 0.000 0.305 34 T C -1.940 172.774 174.700 0.023 0.000 1.064 34 T CA -0.244 61.851 62.100 -0.009 0.000 1.008 34 T CB 1.955 70.819 68.868 -0.007 0.000 1.078 34 T HN 0.576 nan 8.240 nan 0.000 0.459 35 Y N 2.540 122.822 120.300 -0.030 0.000 2.350 35 Y HA 0.669 5.219 4.550 0.000 0.000 0.338 35 Y C -1.442 174.599 175.900 0.235 0.000 0.961 35 Y CA -1.344 56.773 58.100 0.029 0.000 1.100 35 Y CB 1.086 39.488 38.460 -0.096 0.000 1.179 35 Y HN 0.663 nan 8.280 nan 0.000 0.454 36 F N 5.644 125.578 119.950 -0.027 0.000 2.449 36 F HA 0.547 5.075 4.527 0.000 0.000 0.342 36 F C -0.780 175.120 175.800 0.167 0.000 1.127 36 F CA -0.447 57.626 58.000 0.122 0.000 0.975 36 F CB 1.353 40.368 39.000 0.026 0.000 1.146 36 F HN 0.382 nan 8.300 nan 0.000 0.444 37 T N 3.359 117.766 114.554 -0.245 0.000 2.888 37 T HA 0.375 4.726 4.350 0.001 0.000 0.284 37 T C 0.449 174.808 174.700 -0.568 0.000 1.017 37 T CA -0.318 61.670 62.100 -0.187 0.000 1.022 37 T CB 1.713 70.725 68.868 0.240 0.000 1.013 37 T HN 0.686 nan 8.240 nan 0.000 0.465 38 S N 1.663 117.140 115.700 -0.371 0.000 2.497 38 S HA 0.202 4.672 4.470 0.001 0.000 0.218 38 S C 0.785 175.303 174.600 -0.138 0.000 1.023 38 S CA 0.021 58.061 58.200 -0.266 0.000 0.913 38 S CB 0.088 63.185 63.200 -0.172 0.000 0.800 38 S HN 0.722 nan 8.310 nan 0.000 0.505 39 V N -0.507 119.337 119.914 -0.118 0.000 3.109 39 V HA 0.906 5.027 4.120 0.001 0.000 0.317 39 V C -0.113 175.882 176.094 -0.164 0.000 1.074 39 V CA -0.563 61.673 62.300 -0.107 0.000 1.033 39 V CB 1.613 33.390 31.823 -0.078 0.000 1.111 39 V HN 0.084 nan 8.190 nan 0.000 0.458 40 S N 0.724 116.329 115.700 -0.159 0.000 2.552 40 S HA 0.589 5.059 4.470 0.001 0.000 0.272 40 S C -0.789 173.716 174.600 -0.158 0.000 1.150 40 S CA -0.808 57.273 58.200 -0.199 0.000 0.849 40 S CB 1.299 64.411 63.200 -0.146 0.000 1.113 40 S HN 0.918 nan 8.310 nan 0.000 0.458 47 R N 5.603 126.289 120.500 0.310 0.000 2.513 47 R HA 0.749 5.089 4.340 0.001 0.000 0.301 47 R C -0.859 175.722 176.300 0.469 0.000 0.968 47 R CA -0.823 55.503 56.100 0.376 0.000 0.872 47 R CB 2.826 33.349 30.300 0.371 0.000 1.177 47 R HN 0.460 nan 8.270 nan 0.000 0.444 48 I N 1.950 122.747 120.570 0.379 0.000 2.321 48 I HA 0.251 4.421 4.170 0.001 0.000 0.291 48 I C -0.197 176.052 176.117 0.221 0.000 0.998 48 I CA -0.019 61.468 61.300 0.312 0.000 1.227 48 I CB 1.848 39.965 38.000 0.194 0.000 1.368 48 I HN 0.454 nan 8.210 nan 0.000 0.466 49 S N 7.409 123.235 115.700 0.209 0.000 2.548 49 S HA 0.578 5.048 4.470 0.001 0.000 0.286 49 S C -2.605 172.003 174.600 0.013 0.000 1.098 49 S CA -1.207 57.042 58.200 0.081 0.000 0.930 49 S CB 2.193 65.438 63.200 0.075 0.000 1.070 49 S HN 0.367 nan 8.310 nan 0.000 0.480 50 P HA 0.550 nan 4.420 nan 0.000 0.279 50 P C -1.355 175.919 177.300 -0.043 0.000 1.252 50 P CA -0.666 62.413 63.100 -0.036 0.000 0.811 50 P CB 0.537 32.214 31.700 -0.037 0.000 1.035 51 L N -1.664 119.535 121.223 -0.039 0.000 2.376 51 L HA 0.968 5.308 4.340 0.001 0.000 0.258 51 L C -0.529 176.307 176.870 -0.057 0.000 1.013 51 L CA -0.628 54.196 54.840 -0.026 0.000 0.822 51 L CB 1.715 43.751 42.059 -0.038 0.000 1.388 51 L HN 0.355 nan 8.230 nan 0.000 0.413 52 T N -0.203 114.307 114.554 -0.075 0.000 2.933 52 T HA 0.911 5.261 4.350 0.001 0.000 0.305 52 T C -0.506 173.984 174.700 -0.350 0.000 1.092 52 T CA 0.230 62.193 62.100 -0.228 0.000 1.008 52 T CB 1.415 70.166 68.868 -0.195 0.000 1.102 52 T HN 1.436 nan 8.240 nan 0.000 0.469 53 G N 1.791 110.098 108.800 -0.823 0.000 2.494 53 G HA2 0.588 4.549 3.960 0.001 0.000 0.308 53 G HA3 0.588 4.549 3.960 0.001 0.000 0.308 53 G C -2.441 171.678 174.900 -1.301 0.000 1.263 53 G CA -0.572 44.002 45.100 -0.877 0.000 0.840 53 G HN 0.640 nan 8.290 nan 0.000 0.479 54 Y N -0.178 119.819 120.300 -0.505 0.000 2.553 54 Y HA 0.606 5.157 4.550 0.001 0.000 0.347 54 Y C 0.054 176.133 175.900 0.300 0.000 1.019 54 Y CA -0.818 57.203 58.100 -0.133 0.000 1.032 54 Y CB 2.530 40.979 38.460 -0.018 0.000 1.284 54 Y HN 0.783 nan 8.280 nan 0.000 0.466 55 Q N 0.862 121.007 119.800 0.574 0.000 2.377 55 Q HA 0.659 4.999 4.340 0.001 0.000 0.271 55 Q C -1.397 174.769 176.000 0.277 0.000 1.077 55 Q CA -1.474 54.606 55.803 0.462 0.000 0.820 55 Q CB 2.379 31.336 28.738 0.365 0.000 1.347 55 Q HN 0.342 nan 8.270 nan 0.000 0.444 56 K N 1.134 121.656 120.400 0.202 0.000 2.276 56 K HA 0.211 4.532 4.320 0.001 0.000 0.259 56 K C -0.004 176.655 176.600 0.099 0.000 1.001 56 K CA 0.032 56.390 56.287 0.117 0.000 0.927 56 K CB 0.445 32.991 32.500 0.078 0.000 0.969 56 K HN 0.730 nan 8.250 nan 0.000 0.490 57 L N 1.603 122.868 121.223 0.069 0.000 2.741 57 L HA 0.137 4.478 4.340 0.001 0.000 0.237 57 L C 0.353 177.247 176.870 0.041 0.000 1.178 57 L CA -0.221 54.653 54.840 0.057 0.000 0.973 57 L CB -0.459 41.630 42.059 0.050 0.000 1.255 57 L HN 0.709 nan 8.230 nan 0.000 0.498 58 T N -4.088 110.489 114.554 0.039 0.000 2.912 58 T HA 0.254 4.604 4.350 0.001 0.000 0.280 58 T C 0.048 174.763 174.700 0.025 0.000 0.989 58 T CA -0.747 61.370 62.100 0.029 0.000 0.995 58 T CB 1.915 70.797 68.868 0.024 0.000 1.077 58 T HN 0.026 nan 8.240 nan 0.000 0.531 59 E N 0.606 120.821 120.200 0.024 0.000 2.414 59 E HA 0.059 4.409 4.350 0.001 0.000 0.263 59 E C -0.525 176.077 176.600 0.002 0.000 1.000 59 E CA -0.051 56.363 56.400 0.023 0.000 0.914 59 E CB 0.137 29.859 29.700 0.036 0.000 0.948 59 E HN 0.639 nan 8.360 nan 0.000 0.444 60 K N 1.907 122.294 120.400 -0.022 0.000 3.619 60 K HA -0.116 4.204 4.320 0.001 0.000 0.275 60 K C -2.454 174.058 176.600 -0.147 0.000 0.993 60 K CA 0.205 56.412 56.287 -0.133 0.000 0.787 60 K CB -1.131 31.268 32.500 -0.167 0.000 1.431 60 K HN 0.446 nan 8.250 nan 0.000 0.451 61 P HA -0.026 nan 4.420 nan 0.000 0.271 61 P C 0.299 177.635 177.300 0.060 0.000 1.216 61 P CA 0.045 63.161 63.100 0.026 0.000 0.771 61 P CB 0.787 32.536 31.700 0.082 0.000 0.864 62 T N 0.858 115.433 114.554 0.034 0.000 2.828 62 T HA 0.604 4.954 4.350 0.001 0.000 0.290 62 T C 0.060 174.870 174.700 0.184 0.000 1.019 62 T CA -0.162 61.933 62.100 -0.008 0.000 1.031 62 T CB 0.022 68.860 68.868 -0.050 0.000 1.001 62 T HN 0.478 nan 8.240 nan 0.000 0.531 63 F N -2.707 117.308 119.950 0.108 0.000 2.773 63 F HA 0.792 5.320 4.527 0.001 0.000 0.314 63 F C -0.558 175.379 175.800 0.228 0.000 1.160 63 F CA -1.131 56.997 58.000 0.214 0.000 0.920 63 F CB 1.083 40.242 39.000 0.265 0.000 1.323 63 F HN 0.982 nan 8.300 nan 0.000 0.457 64 G N 0.411 109.542 108.800 0.551 0.000 2.718 64 G HA2 0.747 4.707 3.960 0.001 0.000 0.295 64 G HA3 0.747 4.707 3.960 0.001 0.000 0.295 64 G C -2.198 172.992 174.900 0.483 0.000 1.421 64 G CA -0.753 44.578 45.100 0.384 0.000 0.902 64 G HN 1.411 nan 8.290 nan 0.000 0.501 65 F N -1.509 118.609 119.950 0.280 0.000 2.693 65 F HA 0.830 5.357 4.527 0.000 0.000 0.309 65 F C -0.693 175.212 175.800 0.176 0.000 1.129 65 F CA -1.218 56.851 58.000 0.114 0.000 0.948 65 F CB 1.456 40.517 39.000 0.101 0.000 1.315 65 F HN 0.471 nan 8.300 nan 0.000 0.447 66 T N 1.963 116.673 114.554 0.259 0.000 2.829 66 T HA 0.642 4.992 4.350 0.001 0.000 0.280 66 T C -0.998 173.795 174.700 0.156 0.000 0.999 66 T CA -0.665 61.527 62.100 0.153 0.000 0.983 66 T CB 1.843 70.732 68.868 0.036 0.000 0.968 66 T HN 0.587 nan 8.240 nan 0.000 0.446 67 V N 3.439 123.382 119.914 0.049 0.000 2.398 67 V HA 0.273 4.394 4.120 0.001 0.000 0.286 67 V C -0.234 175.614 176.094 -0.411 0.000 1.026 67 V CA -0.775 61.353 62.300 -0.286 0.000 0.868 67 V CB 1.138 32.517 31.823 -0.740 0.000 0.982 67 V HN 0.835 nan 8.190 nan 0.000 0.443 68 H N 4.751 123.606 119.070 -0.359 0.000 2.788 68 H HA 0.270 4.826 4.556 0.001 0.000 0.254 68 H C -0.588 174.653 175.328 -0.145 0.000 1.541 68 H CA -1.828 54.096 56.048 -0.206 0.000 1.295 68 H CB -0.201 29.496 29.762 -0.108 0.000 1.592 68 H HN 0.624 nan 8.280 nan 0.000 0.545 69 W N 3.705 125.115 121.300 0.184 0.000 2.385 69 W HA 0.228 4.888 4.660 0.000 0.000 0.336 69 W C 0.707 177.212 176.519 -0.024 0.000 1.351 69 W CA -0.148 57.245 57.345 0.080 0.000 1.295 69 W CB 0.387 29.895 29.460 0.081 0.000 1.239 69 W HN 0.618 nan 8.180 nan 0.000 0.565 70 A N 4.173 127.104 122.820 0.186 0.000 2.425 70 A HA 0.417 4.738 4.320 0.001 0.000 0.249 70 A C -0.026 177.598 177.584 0.067 0.000 1.084 70 A CA -0.465 51.509 52.037 -0.105 0.000 0.781 70 A CB -0.342 18.586 19.000 -0.120 0.000 1.019 70 A HN 0.852 nan 8.150 nan 0.000 0.490 71 F N 0.301 120.294 119.950 0.072 0.000 3.091 71 F HA -0.209 4.318 4.527 0.001 0.000 0.288 71 F C 0.787 176.631 175.800 0.074 0.000 0.907 71 F CA 1.221 59.261 58.000 0.066 0.000 1.028 71 F CB -1.752 37.281 39.000 0.055 0.000 1.022 71 F HN 0.893 nan 8.300 nan 0.000 0.665 72 S N -1.376 114.447 115.700 0.204 0.000 2.565 72 S HA 0.527 4.997 4.470 0.001 0.000 0.269 72 S C -0.110 174.587 174.600 0.162 0.000 1.153 72 S CA -0.819 57.477 58.200 0.161 0.000 0.835 72 S CB 2.001 65.274 63.200 0.123 0.000 1.122 72 S HN 0.027 nan 8.310 nan 0.000 0.462 73 D N 1.632 122.103 120.400 0.117 0.000 2.342 73 D HA 0.287 4.927 4.640 0.001 0.000 0.221 73 D C 0.134 176.507 176.300 0.122 0.000 1.101 73 D CA 0.264 54.330 54.000 0.110 0.000 0.837 73 D CB 0.475 41.314 40.800 0.065 0.000 0.938 73 D HN 0.379 nan 8.370 nan 0.000 0.508 74 S N 0.237 116.036 115.700 0.165 0.000 2.672 74 S HA 0.496 4.966 4.470 0.001 0.000 0.276 74 S C 0.181 175.018 174.600 0.395 0.000 1.207 74 S CA -0.519 57.799 58.200 0.197 0.000 1.002 74 S CB 1.662 64.913 63.200 0.085 0.000 0.998 74 S HN 0.011 nan 8.310 nan 0.000 0.542 75 I N 1.555 122.318 120.570 0.320 0.000 2.686 75 I HA 0.382 4.552 4.170 0.001 0.000 0.295 75 I C -0.482 175.768 176.117 0.221 0.000 1.114 75 I CA -0.335 61.105 61.300 0.233 0.000 1.038 75 I CB 2.106 40.142 38.000 0.060 0.000 1.238 75 I HN 0.516 nan 8.210 nan 0.000 0.420 76 T N 4.839 119.470 114.554 0.127 0.000 2.863 76 T HA 0.650 5.000 4.350 0.001 0.000 0.285 76 T C -0.323 174.287 174.700 -0.149 0.000 1.009 76 T CA -0.586 61.470 62.100 -0.074 0.000 0.989 76 T CB 2.452 71.171 68.868 -0.249 0.000 1.004 76 T HN 0.437 nan 8.240 nan 0.000 0.455 77 V N -0.176 119.612 119.914 -0.210 0.000 2.628 77 V HA 0.763 4.883 4.120 0.001 0.000 0.306 77 V C -1.137 174.848 176.094 -0.183 0.000 1.045 77 V CA -0.996 61.253 62.300 -0.085 0.000 0.905 77 V CB 1.962 33.764 31.823 -0.035 0.000 0.997 77 V HN 0.871 nan 8.190 nan 0.000 0.436 78 W N 1.152 122.224 121.300 -0.380 0.000 2.844 78 W HA 0.706 5.366 4.660 0.000 0.000 0.340 78 W C -0.411 175.951 176.519 -0.261 0.000 1.093 78 W CA -0.446 56.718 57.345 -0.301 0.000 1.212 78 W CB 2.620 31.684 29.460 -0.659 0.000 1.422 78 W HN 0.786 nan 8.180 nan 0.000 0.515 79 T N 0.488 115.088 114.554 0.077 0.000 2.916 79 T HA 0.780 5.130 4.350 0.001 0.000 0.305 79 T C -0.448 174.100 174.700 -0.253 0.000 1.119 79 T CA -0.076 61.960 62.100 -0.108 0.000 1.008 79 T CB 1.742 70.559 68.868 -0.084 0.000 1.129 79 T HN 0.728 nan 8.240 nan 0.000 0.480 80 G N 1.614 109.939 108.800 -0.791 0.000 2.489 80 G HA2 0.582 4.542 3.960 0.001 0.000 0.305 80 G HA3 0.582 4.542 3.960 0.001 0.000 0.305 80 G C -2.024 172.343 174.900 -0.887 0.000 1.311 80 G CA -0.548 44.121 45.100 -0.719 0.000 0.813 80 G HN 0.793 nan 8.290 nan 0.000 0.480 81 Q N -1.304 118.335 119.800 -0.268 0.000 2.345 81 Q HA 0.528 4.869 4.340 0.001 0.000 0.275 81 Q C -1.371 174.647 176.000 0.029 0.000 1.063 81 Q CA -0.718 54.997 55.803 -0.146 0.000 0.819 81 Q CB 2.628 31.228 28.738 -0.230 0.000 1.356 81 Q HN 0.808 nan 8.270 nan 0.000 0.418 82 c N 4.333 122.907 118.600 -0.044 0.000 2.369 82 c HA 0.769 5.339 4.570 0.001 0.000 0.358 82 c C -1.133 172.759 174.090 -0.329 0.000 1.274 82 c CA -0.217 56.080 56.329 -0.054 0.000 1.935 82 c CB -0.820 41.684 42.510 -0.010 0.000 2.431 82 c HN 0.724 nan 8.230 nan 0.000 0.545 83 F N 4.127 124.168 119.950 0.152 0.000 2.620 83 F HA 0.608 5.135 4.527 0.000 0.000 0.320 83 F C -0.113 175.759 175.800 0.120 0.000 1.069 83 F CA -0.918 57.168 58.000 0.142 0.000 0.953 83 F CB 1.162 40.272 39.000 0.183 0.000 1.322 83 F HN 0.266 nan 8.300 nan 0.000 0.479 84 L N 2.864 124.277 121.223 0.316 0.000 2.265 84 L HA 0.319 4.659 4.340 0.001 0.000 0.288 84 L C 0.037 177.024 176.870 0.195 0.000 1.058 84 L CA -0.850 54.115 54.840 0.207 0.000 0.809 84 L CB 0.496 42.644 42.059 0.150 0.000 1.179 84 L HN 0.670 nan 8.230 nan 0.000 0.429 85 N N 2.236 121.032 118.700 0.160 0.000 2.290 85 N HA -0.044 4.697 4.740 0.001 0.000 0.269 85 N C 0.567 176.131 175.510 0.091 0.000 1.295 85 N CA -0.199 52.926 53.050 0.125 0.000 0.932 85 N CB 0.436 38.991 38.487 0.114 0.000 1.128 85 N HN 0.462 nan 8.380 nan 0.000 0.532 86 E N -0.911 119.331 120.200 0.071 0.000 2.204 86 E HA -0.097 4.253 4.350 0.001 0.000 0.194 86 E C 0.960 177.589 176.600 0.048 0.000 0.989 86 E CA 1.341 57.773 56.400 0.053 0.000 0.824 86 E CB -0.138 29.588 29.700 0.043 0.000 0.756 86 E HN 0.583 nan 8.360 nan 0.000 0.477 87 K N -0.831 119.600 120.400 0.051 0.000 2.444 87 K HA 0.213 4.533 4.320 0.001 0.000 0.193 87 K C 0.979 177.604 176.600 0.043 0.000 1.024 87 K CA 0.581 56.893 56.287 0.042 0.000 1.077 87 K CB 0.617 33.140 32.500 0.038 0.000 0.833 87 K HN 0.213 nan 8.250 nan 0.000 0.517 88 G N 1.463 110.297 108.800 0.056 0.000 2.176 88 G HA2 -0.271 3.690 3.960 0.001 0.000 0.232 88 G HA3 -0.271 3.690 3.960 0.001 0.000 0.232 88 G C -0.309 174.628 174.900 0.062 0.000 0.986 88 G CA 0.189 45.323 45.100 0.057 0.000 0.643 88 G HN 0.436 nan 8.290 nan 0.000 0.522 89 E N 0.728 120.970 120.200 0.069 0.000 2.222 89 E HA 0.581 4.932 4.350 0.001 0.000 0.272 89 E C -0.457 176.213 176.600 0.117 0.000 0.982 89 E CA -0.867 55.576 56.400 0.071 0.000 0.842 89 E CB 1.452 31.182 29.700 0.050 0.000 1.144 89 E HN 0.372 nan 8.360 nan 0.000 0.397 90 E N 1.914 122.195 120.200 0.135 0.000 2.324 90 E HA 0.235 4.586 4.350 0.001 0.000 0.271 90 E C -0.175 176.618 176.600 0.322 0.000 1.028 90 E CA 0.012 56.552 56.400 0.233 0.000 0.890 90 E CB 0.568 30.447 29.700 0.298 0.000 1.004 90 E HN 0.411 nan 8.360 nan 0.000 0.431 91 I N -0.065 120.662 120.570 0.262 0.000 2.582 91 I HA 0.402 4.572 4.170 0.001 0.000 0.292 91 I C -1.004 175.165 176.117 0.088 0.000 1.066 91 I CA -1.196 60.226 61.300 0.204 0.000 1.053 91 I CB 1.319 39.351 38.000 0.053 0.000 1.241 91 I HN 0.280 nan 8.210 nan 0.000 0.421 92 L N 5.223 126.480 121.223 0.056 0.000 2.257 92 L HA 0.446 4.786 4.340 0.001 0.000 0.290 92 L C -0.359 176.658 176.870 0.246 0.000 1.044 92 L CA -0.537 54.370 54.840 0.111 0.000 0.810 92 L CB 0.295 42.305 42.059 -0.082 0.000 1.193 92 L HN 0.547 nan 8.230 nan 0.000 0.425 93 H N 2.536 121.851 119.070 0.407 0.000 2.652 93 H HA 0.329 4.886 4.556 0.001 0.000 0.298 93 H C 0.138 175.661 175.328 0.325 0.000 1.076 93 H CA -0.136 56.123 56.048 0.352 0.000 1.360 93 H CB 1.487 31.448 29.762 0.331 0.000 1.421 93 H HN 0.614 nan 8.280 nan 0.000 0.464 94 T N 1.222 116.076 114.554 0.499 0.000 2.916 94 T HA 0.627 4.978 4.350 0.001 0.000 0.292 94 T C -0.060 174.842 174.700 0.336 0.000 1.055 94 T CA -1.054 61.322 62.100 0.459 0.000 1.009 94 T CB 1.907 71.260 68.868 0.808 0.000 1.118 94 T HN 0.264 nan 8.240 nan 0.000 0.497 95 M N 2.403 122.128 119.600 0.208 0.000 2.602 95 M HA 0.576 5.056 4.480 0.001 0.000 0.312 95 M C -1.119 175.200 176.300 0.032 0.000 1.181 95 M CA -0.646 54.663 55.300 0.015 0.000 0.910 95 M CB 2.308 34.865 32.600 -0.072 0.000 1.723 95 M HN 0.931 nan 8.290 nan 0.000 0.459 96 W N 1.989 123.188 121.300 -0.168 0.000 3.083 96 W HA 0.770 5.430 4.660 0.001 0.000 0.333 96 W C -2.589 173.743 176.519 -0.312 0.000 1.217 96 W CA -0.954 56.140 57.345 -0.419 0.000 1.170 96 W CB 1.033 29.905 29.460 -0.978 0.000 1.437 96 W HN 0.511 nan 8.180 nan 0.000 0.557 97 L N 3.597 124.857 121.223 0.062 0.000 2.356 97 L HA 0.438 4.778 4.340 0.001 0.000 0.277 97 L C -0.810 176.133 176.870 0.123 0.000 0.996 97 L CA -1.059 53.832 54.840 0.085 0.000 0.822 97 L CB 1.885 43.938 42.059 -0.011 0.000 1.256 97 L HN 0.301 nan 8.230 nan 0.000 0.413 98 L N 4.208 125.565 121.223 0.224 0.000 2.276 98 L HA 0.536 4.876 4.340 0.001 0.000 0.286 98 L C -0.324 176.583 176.870 0.062 0.000 1.024 98 L CA -0.343 54.556 54.840 0.098 0.000 0.826 98 L CB 1.140 43.240 42.059 0.068 0.000 1.211 98 L HN 0.516 nan 8.230 nan 0.000 0.422 99 R N 3.185 123.713 120.500 0.046 0.000 2.265 99 R HA 0.655 4.995 4.340 0.001 0.000 0.319 99 R C -0.854 175.458 176.300 0.020 0.000 1.006 99 R CA 0.028 56.142 56.100 0.023 0.000 0.880 99 R CB 0.984 31.296 30.300 0.020 0.000 1.077 99 R HN 0.766 nan 8.270 nan 0.000 0.454 100 S N 1.784 117.475 115.700 -0.014 0.000 2.565 100 S HA 0.313 4.783 4.470 0.001 0.000 0.290 100 S C -0.779 173.805 174.600 -0.027 0.000 1.150 100 S CA -0.673 57.512 58.200 -0.024 0.000 1.058 100 S CB 1.606 64.773 63.200 -0.054 0.000 1.032 100 S HN 0.651 nan 8.310 nan 0.000 0.510 101 S N 2.554 118.246 115.700 -0.014 0.000 2.481 101 S HA 0.186 4.656 4.470 0.001 0.000 0.276 101 S C -0.407 174.173 174.600 -0.034 0.000 1.247 101 S CA -0.622 57.570 58.200 -0.014 0.000 1.053 101 S CB -0.008 63.195 63.200 0.006 0.000 0.925 101 S HN 0.514 nan 8.310 nan 0.000 0.491 102 Q N 3.096 122.870 119.800 -0.043 0.000 2.227 102 Q HA 0.326 4.667 4.340 0.001 0.000 0.245 102 Q C 0.845 176.828 176.000 -0.030 0.000 0.926 102 Q CA -0.698 55.072 55.803 -0.054 0.000 0.895 102 Q CB 0.921 29.610 28.738 -0.082 0.000 1.230 102 Q HN 0.692 nan 8.270 nan 0.000 0.450 103 E N 0.983 121.167 120.200 -0.027 0.000 2.216 103 E HA -0.051 4.300 4.350 0.001 0.000 0.192 103 E C -0.074 176.525 176.600 -0.002 0.000 0.988 103 E CA 0.985 57.379 56.400 -0.010 0.000 0.834 103 E CB 0.398 30.094 29.700 -0.007 0.000 0.772 103 E HN 0.527 nan 8.360 nan 0.000 0.479 104 K N -0.924 119.474 120.400 -0.002 0.000 2.536 104 K HA 0.329 4.650 4.320 0.001 0.000 0.269 104 K C 0.451 177.061 176.600 0.016 0.000 0.965 104 K CA -0.637 55.656 56.287 0.011 0.000 0.860 104 K CB 1.643 34.156 32.500 0.021 0.000 1.423 104 K HN -0.319 nan 8.250 nan 0.000 0.438 105 E N 1.095 121.310 120.200 0.025 0.000 2.110 105 E HA -0.249 4.101 4.350 0.001 0.000 0.193 105 E C 1.677 178.313 176.600 0.061 0.000 0.988 105 E CA 1.997 58.417 56.400 0.033 0.000 0.804 105 E CB 0.169 29.887 29.700 0.030 0.000 0.745 105 E HN 0.691 nan 8.360 nan 0.000 0.458 106 Q N -0.040 119.805 119.800 0.074 0.000 2.364 106 Q HA -0.164 4.177 4.340 0.001 0.000 0.209 106 Q C 0.646 176.772 176.000 0.210 0.000 0.977 106 Q CA 1.500 57.377 55.803 0.124 0.000 0.885 106 Q CB 0.069 28.867 28.738 0.100 0.000 0.941 106 Q HN 0.121 nan 8.270 nan 0.000 0.464 107 D N 0.285 120.749 120.400 0.107 0.000 2.339 107 D HA -0.010 4.630 4.640 0.001 0.000 0.217 107 D C 0.957 177.148 176.300 -0.181 0.000 1.050 107 D CA 0.126 54.117 54.000 -0.015 0.000 0.856 107 D CB -0.055 40.700 40.800 -0.075 0.000 0.922 107 D HN 0.359 nan 8.370 nan 0.000 0.518 108 N N 1.117 119.807 118.700 -0.016 0.000 2.137 108 N HA -0.182 4.558 4.740 0.001 0.000 0.190 108 N C 1.844 177.319 175.510 -0.057 0.000 1.017 108 N CA 1.344 54.374 53.050 -0.033 0.000 0.859 108 N CB -0.227 38.285 38.487 0.041 0.000 1.002 108 N HN 0.364 nan 8.380 nan 0.000 0.428 109 W N 0.303 121.601 121.300 -0.002 0.000 2.359 109 W HA -0.112 4.549 4.660 0.000 0.000 0.275 109 W C 1.137 177.653 176.519 -0.004 0.000 1.217 109 W CA 1.522 58.864 57.345 -0.005 0.000 1.196 109 W CB -1.613 27.843 29.460 -0.006 0.000 1.129 109 W HN 0.170 nan 8.180 nan 0.000 0.566 110 T N -2.335 111.608 114.554 -1.019 0.000 3.100 110 T HA 0.263 4.613 4.350 0.001 0.000 0.253 110 T C 1.801 176.240 174.700 -0.435 0.000 1.118 110 T CA 0.815 62.298 62.100 -1.027 0.000 1.058 110 T CB -0.301 67.835 68.868 -1.221 0.000 0.953 110 T HN 0.143 nan 8.240 nan 0.000 0.515 111 G N 0.720 109.354 108.800 -0.276 0.000 2.985 111 G HA2 0.285 4.245 3.960 0.001 0.000 0.209 111 G HA3 0.285 4.245 3.960 0.001 0.000 0.209 111 G C 0.157 175.007 174.900 -0.084 0.000 1.165 111 G CA -0.091 44.914 45.100 -0.158 0.000 0.776 111 G HN 0.520 nan 8.290 nan 0.000 0.541 112 T N 0.824 115.338 114.554 -0.066 0.000 2.864 112 T HA 0.478 4.828 4.350 0.001 0.000 0.299 112 T C -0.168 174.527 174.700 -0.008 0.000 1.011 112 T CA -0.583 61.505 62.100 -0.021 0.000 0.975 112 T CB 1.957 70.817 68.868 -0.013 0.000 0.962 112 T HN 0.107 nan 8.240 nan 0.000 0.448 113 R N 1.353 121.873 120.500 0.035 0.000 2.536 113 R HA 0.803 5.143 4.340 0.001 0.000 0.279 113 R C -0.692 175.616 176.300 0.013 0.000 1.001 113 R CA -0.768 55.367 56.100 0.058 0.000 1.027 113 R CB 1.724 32.127 30.300 0.171 0.000 1.096 113 R HN 0.388 nan 8.270 nan 0.000 0.502 114 V N 0.698 120.492 119.914 -0.201 0.000 2.962 114 V HA 0.922 5.042 4.120 0.001 0.000 0.313 114 V C -0.532 174.906 176.094 -1.093 0.000 1.099 114 V CA -0.170 61.809 62.300 -0.535 0.000 0.971 114 V CB 2.051 33.678 31.823 -0.326 0.000 1.028 114 V HN 0.935 nan 8.190 nan 0.000 0.430 115 G N 2.662 110.393 108.800 -1.782 0.000 2.548 115 G HA2 0.861 4.821 3.960 0.001 0.000 0.301 115 G HA3 0.861 4.821 3.960 0.001 0.000 0.301 115 G C -1.470 172.672 174.900 -1.264 0.000 1.349 115 G CA -0.119 43.977 45.100 -1.673 0.000 0.792 115 G HN 1.529 nan 8.290 nan 0.000 0.481 116 A N -0.402 122.114 122.820 -0.506 0.000 2.475 116 A HA 0.895 5.216 4.320 0.001 0.000 0.301 116 A C -0.768 176.965 177.584 0.248 0.000 1.059 116 A CA -0.705 51.281 52.037 -0.084 0.000 0.710 116 A CB 1.812 20.790 19.000 -0.037 0.000 1.288 116 A HN 0.769 nan 8.150 nan 0.000 0.408 117 N N -0.805 118.133 118.700 0.396 0.000 2.396 117 N HA 0.648 5.388 4.740 0.001 0.000 0.275 117 N C -1.358 174.303 175.510 0.251 0.000 1.218 117 N CA -0.465 52.756 53.050 0.284 0.000 0.812 117 N CB 2.327 40.949 38.487 0.224 0.000 1.592 117 N HN 0.533 nan 8.380 nan 0.000 0.480 118 T N 1.137 115.759 114.554 0.113 0.000 2.824 118 T HA 0.527 4.878 4.350 0.001 0.000 0.280 118 T C -0.967 173.731 174.700 -0.004 0.000 0.995 118 T CA -0.262 61.929 62.100 0.153 0.000 1.009 118 T CB 0.294 69.260 68.868 0.163 0.000 0.955 118 T HN 0.177 nan 8.240 nan 0.000 0.452 119 F N 1.892 121.942 119.950 0.168 0.000 2.458 119 F HA 0.610 5.137 4.527 0.000 0.000 0.330 119 F C 1.120 177.099 175.800 0.299 0.000 1.082 119 F CA -0.754 57.369 58.000 0.205 0.000 0.995 119 F CB 1.916 40.985 39.000 0.114 0.000 1.170 119 F HN 0.549 nan 8.300 nan 0.000 0.478 120 T N -0.599 114.266 114.554 0.519 0.000 2.916 120 T HA 0.551 4.902 4.350 0.001 0.000 0.292 120 T C -0.394 174.485 174.700 0.298 0.000 1.055 120 T CA -1.263 61.083 62.100 0.410 0.000 1.009 120 T CB 1.538 70.521 68.868 0.191 0.000 1.118 120 T HN 0.501 nan 8.240 nan 0.000 0.497 121 R N 0.964 121.424 120.500 -0.067 0.000 2.590 121 R HA 0.375 4.716 4.340 0.001 0.000 0.274 121 R C 0.206 176.381 176.300 -0.207 0.000 1.061 121 R CA -0.410 55.425 56.100 -0.442 0.000 1.081 121 R CB 0.397 30.327 30.300 -0.618 0.000 0.984 121 R HN 0.542 nan 8.270 nan 0.000 0.448 122 L N 0.000 121.088 121.223 -0.224 0.000 2.949 122 L HA 0.000 4.340 4.340 0.001 0.000 0.249 122 L CA 0.000 54.764 54.840 -0.127 0.000 0.813 122 L CB 0.000 42.000 42.059 -0.099 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502