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 2gyc_1_M DATA FIRST_RESID 3 DATA SEQUENCE KKSARIRRAT RARRKLQELG ATRLVVHRTP RHIYAQVIAP NGSEVLVAAS DATA SEQUENCE TVEKAIAEQL KYTGNKDAAA AVGKAVAERA LEKGIKDVSF DRSGFQYHGR DATA SEQUENCE VQALADAARE AGL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.604 176.600 0.006 0.000 0.988 3 K CA 0.000 56.290 56.287 0.005 0.000 0.838 3 K CB 0.000 32.503 32.500 0.005 0.000 1.064 4 K N -0.172 120.232 120.400 0.006 0.000 2.102 4 K HA 0.505 4.825 4.320 0.000 0.000 0.244 4 K C -0.244 176.360 176.600 0.007 0.000 1.021 4 K CA -0.511 55.779 56.287 0.006 0.000 0.913 4 K CB 0.614 33.117 32.500 0.006 0.000 1.062 4 K HN 0.281 nan 8.250 nan 0.000 0.485 5 S N 0.896 116.600 115.700 0.008 0.000 2.416 5 S HA 0.299 4.769 4.470 0.000 0.000 0.287 5 S C -0.000 174.605 174.600 0.009 0.000 1.139 5 S CA -0.780 57.425 58.200 0.009 0.000 1.058 5 S CB 0.794 63.999 63.200 0.009 0.000 0.967 5 S HN 0.706 nan 8.310 nan 0.000 0.495 6 A N 3.546 126.372 122.820 0.009 0.000 2.475 6 A HA 0.206 4.526 4.320 0.000 0.000 0.239 6 A C 1.309 178.899 177.584 0.009 0.000 1.087 6 A CA -0.118 51.925 52.037 0.009 0.000 0.779 6 A CB 0.139 19.145 19.000 0.010 0.000 1.036 6 A HN 0.823 nan 8.150 nan 0.000 0.506 7 R N 0.604 121.109 120.500 0.008 0.000 2.105 7 R HA -0.157 4.183 4.340 0.000 0.000 0.239 7 R C 1.476 177.782 176.300 0.010 0.000 1.135 7 R CA 1.880 57.985 56.100 0.008 0.000 0.967 7 R CB -0.796 29.508 30.300 0.007 0.000 0.861 7 R HN 0.703 nan 8.270 nan 0.000 0.442 8 I N 0.270 120.847 120.570 0.012 0.000 2.252 8 I HA -0.182 3.988 4.170 0.000 0.000 0.245 8 I C 2.106 178.232 176.117 0.016 0.000 1.102 8 I CA 1.337 62.646 61.300 0.015 0.000 1.385 8 I CB -0.304 37.706 38.000 0.016 0.000 1.064 8 I HN -0.018 nan 8.210 nan 0.000 0.414 9 R N 0.673 121.183 120.500 0.015 0.000 2.115 9 R HA -0.013 4.327 4.340 0.000 0.000 0.230 9 R C 2.300 178.610 176.300 0.015 0.000 1.111 9 R CA 0.957 57.066 56.100 0.016 0.000 0.976 9 R CB -0.579 29.729 30.300 0.014 0.000 0.870 9 R HN 0.428 nan 8.270 nan 0.000 0.445 10 R N 0.041 120.548 120.500 0.013 0.000 2.148 10 R HA 0.027 4.367 4.340 0.000 0.000 0.227 10 R C 1.759 178.066 176.300 0.013 0.000 1.103 10 R CA 1.219 57.326 56.100 0.012 0.000 0.983 10 R CB -0.069 30.236 30.300 0.010 0.000 0.874 10 R HN 0.093 nan 8.270 nan 0.000 0.451 11 A N 0.348 123.176 122.820 0.014 0.000 2.308 11 A HA 0.006 4.326 4.320 0.000 0.000 0.217 11 A C 1.046 178.642 177.584 0.019 0.000 1.216 11 A CA 0.414 52.460 52.037 0.015 0.000 0.864 11 A CB 0.071 19.079 19.000 0.013 0.000 0.902 11 A HN 0.250 nan 8.150 nan 0.000 0.499 12 T N 0.172 114.738 114.554 0.021 0.000 3.728 12 T HA -0.297 4.053 4.350 0.000 0.000 0.355 12 T C 1.283 176.002 174.700 0.032 0.000 0.760 12 T CA 1.832 63.948 62.100 0.026 0.000 1.841 12 T CB -1.266 67.618 68.868 0.027 0.000 1.853 12 T HN 0.892 nan 8.240 nan 0.000 0.743 13 R N -0.222 120.297 120.500 0.031 0.000 2.161 13 R HA 0.570 4.910 4.340 0.000 0.000 0.213 13 R C 1.440 177.766 176.300 0.044 0.000 1.055 13 R CA 0.708 56.831 56.100 0.038 0.000 0.996 13 R CB -0.004 30.316 30.300 0.033 0.000 0.901 13 R HN 0.470 nan 8.270 nan 0.000 0.456 14 A N 2.107 124.949 122.820 0.037 0.000 2.301 14 A HA 0.553 4.873 4.320 0.000 0.000 0.287 14 A C -0.484 177.122 177.584 0.036 0.000 1.274 14 A CA -0.729 51.329 52.037 0.036 0.000 0.865 14 A CB 0.464 19.482 19.000 0.029 0.000 1.324 14 A HN 0.412 nan 8.150 nan 0.000 0.508 15 R N -0.195 120.323 120.500 0.031 0.000 2.659 15 R HA 0.284 4.624 4.340 0.000 0.000 0.290 15 R C -0.496 175.817 176.300 0.021 0.000 1.253 15 R CA -0.388 55.729 56.100 0.029 0.000 1.010 15 R CB 0.145 30.466 30.300 0.035 0.000 1.236 15 R HN 0.914 nan 8.270 nan 0.000 0.413 16 R N 1.822 122.333 120.500 0.018 0.000 2.200 16 R HA 0.057 4.397 4.340 0.000 0.000 0.208 16 R C 1.252 177.559 176.300 0.011 0.000 1.033 16 R CA 1.213 57.321 56.100 0.013 0.000 1.000 16 R CB 0.243 30.550 30.300 0.013 0.000 0.906 16 R HN 0.614 nan 8.270 nan 0.000 0.462 17 K N 0.224 120.633 120.400 0.014 0.000 2.365 17 K HA -0.067 4.253 4.320 0.000 0.000 0.199 17 K C 0.895 177.498 176.600 0.006 0.000 1.045 17 K CA 0.722 57.016 56.287 0.011 0.000 0.962 17 K CB 0.239 32.749 32.500 0.016 0.000 0.759 17 K HN 0.132 nan 8.250 nan 0.000 0.469 18 L N 0.628 121.854 121.223 0.005 0.000 2.585 18 L HA 0.119 4.459 4.340 0.000 0.000 0.226 18 L C 1.625 178.491 176.870 -0.008 0.000 1.113 18 L CA 0.768 55.605 54.840 -0.005 0.000 0.876 18 L CB 0.285 42.342 42.059 -0.005 0.000 1.072 18 L HN 0.087 nan 8.230 nan 0.000 0.468 19 Q N -0.328 119.471 119.800 -0.002 0.000 2.376 19 Q HA -0.062 4.278 4.340 0.000 0.000 0.206 19 Q C 1.640 177.638 176.000 -0.004 0.000 0.921 19 Q CA 0.588 56.390 55.803 -0.003 0.000 0.911 19 Q CB 0.278 29.018 28.738 0.002 0.000 1.032 19 Q HN 0.632 nan 8.270 nan 0.000 0.510 20 E N 0.578 120.777 120.200 -0.002 0.000 2.274 20 E HA -0.169 4.181 4.350 0.000 0.000 0.194 20 E C 1.792 178.389 176.600 -0.006 0.000 0.996 20 E CA 0.597 56.995 56.400 -0.003 0.000 0.840 20 E CB -0.047 29.653 29.700 -0.000 0.000 0.772 20 E HN 0.177 nan 8.360 nan 0.000 0.491 21 L N 0.900 122.117 121.223 -0.010 0.000 2.127 21 L HA 0.227 4.567 4.340 0.000 0.000 0.203 21 L C 1.483 178.344 176.870 -0.015 0.000 1.080 21 L CA 2.066 56.898 54.840 -0.014 0.000 0.768 21 L CB -0.108 41.938 42.059 -0.021 0.000 0.924 21 L HN 0.355 nan 8.230 nan 0.000 0.444 22 G N -1.306 107.485 108.800 -0.015 0.000 2.164 22 G HA2 -0.040 3.920 3.960 0.000 0.000 0.212 22 G HA3 -0.040 3.920 3.960 0.000 0.000 0.212 22 G C 0.275 175.163 174.900 -0.020 0.000 1.031 22 G CA 0.465 45.556 45.100 -0.015 0.000 0.730 22 G HN 0.828 nan 8.290 nan 0.000 0.501 23 A N -1.253 121.551 122.820 -0.026 0.000 3.444 23 A HA 0.982 5.302 4.320 0.000 0.000 0.189 23 A C 0.654 178.216 177.584 -0.036 0.000 1.542 23 A CA 0.728 52.743 52.037 -0.035 0.000 0.867 23 A CB 0.833 19.804 19.000 -0.048 0.000 1.712 23 A HN 1.337 nan 8.150 nan 0.000 0.556 24 T N -1.400 113.125 114.554 -0.047 0.000 2.927 24 T HA 0.631 4.981 4.350 0.000 0.000 0.286 24 T C -0.181 174.485 174.700 -0.057 0.000 1.040 24 T CA -0.600 61.472 62.100 -0.046 0.000 1.010 24 T CB 0.797 69.636 68.868 -0.047 0.000 1.177 24 T HN 0.590 nan 8.240 nan 0.000 0.546 25 R N 0.149 120.621 120.500 -0.047 0.000 2.943 25 R HA 0.728 5.068 4.340 0.000 0.000 0.246 25 R C -1.248 175.025 176.300 -0.045 0.000 1.201 25 R CA -0.922 55.152 56.100 -0.043 0.000 1.056 25 R CB 0.940 31.230 30.300 -0.017 0.000 1.243 25 R HN 0.361 nan 8.270 nan 0.000 0.498 26 L N 1.243 122.455 121.223 -0.017 0.000 2.574 26 L HA 0.271 4.611 4.340 0.000 0.000 0.258 26 L C -1.280 175.600 176.870 0.016 0.000 1.520 26 L CA -0.311 54.531 54.840 0.003 0.000 0.775 26 L CB 1.221 43.324 42.059 0.073 0.000 1.028 26 L HN 0.282 nan 8.230 nan 0.000 0.516 27 V N 1.154 121.048 119.914 -0.033 0.000 2.788 27 V HA 0.093 4.214 4.120 0.000 0.000 0.307 27 V C 0.355 176.392 176.094 -0.096 0.000 1.069 27 V CA 0.033 62.309 62.300 -0.039 0.000 1.173 27 V CB 1.078 32.857 31.823 -0.074 0.000 0.925 27 V HN 0.236 nan 8.190 nan 0.000 0.492 28 V N 4.968 124.867 119.914 -0.025 0.000 2.327 28 V HA 0.300 4.420 4.120 0.000 0.000 0.272 28 V C -0.071 176.060 176.094 0.062 0.000 1.019 28 V CA -0.547 61.725 62.300 -0.046 0.000 0.814 28 V CB 0.247 32.025 31.823 -0.075 0.000 1.040 28 V HN 0.905 nan 8.190 nan 0.000 0.440 29 H N 4.719 123.788 119.070 -0.002 0.000 2.652 29 H HA 0.547 5.103 4.556 0.000 0.000 0.349 29 H C 0.441 175.760 175.328 -0.015 0.000 1.099 29 H CA -0.612 55.448 56.048 0.019 0.000 1.417 29 H CB 1.079 30.910 29.762 0.116 0.000 1.457 29 H HN 0.626 nan 8.280 nan 0.000 0.568 30 R N 1.794 122.328 120.500 0.057 0.000 2.561 30 R HA 0.485 4.825 4.340 0.000 0.000 0.297 30 R C -1.534 174.772 176.300 0.011 0.000 0.969 30 R CA -0.796 55.296 56.100 -0.012 0.000 0.879 30 R CB 1.648 31.862 30.300 -0.144 0.000 1.178 30 R HN 0.404 nan 8.270 nan 0.000 0.445 31 T N 3.427 117.996 114.554 0.025 0.000 2.893 31 T HA 0.343 4.693 4.350 0.000 0.000 0.293 31 T C -2.052 172.652 174.700 0.006 0.000 1.027 31 T CA -1.470 60.641 62.100 0.018 0.000 0.988 31 T CB 2.108 70.996 68.868 0.033 0.000 1.043 31 T HN 0.490 nan 8.240 nan 0.000 0.461 32 P HA 0.000 nan 4.420 nan 0.000 0.240 32 P C 0.507 177.829 177.300 0.036 0.000 1.186 32 P CA 0.722 63.844 63.100 0.037 0.000 0.755 32 P CB 0.414 32.134 31.700 0.034 0.000 0.870 33 R N -2.361 118.084 120.500 -0.091 0.000 2.551 33 R HA 0.188 4.528 4.340 0.000 0.000 0.202 33 R C 0.631 176.514 176.300 -0.696 0.000 0.861 33 R CA 0.032 55.930 56.100 -0.336 0.000 1.018 33 R CB 0.481 30.535 30.300 -0.411 0.000 1.435 33 R HN 0.283 nan 8.270 nan 0.000 0.659 34 H N -0.485 118.538 119.070 -0.078 0.000 2.949 34 H HA 0.378 4.934 4.556 0.000 0.000 0.356 34 H C -1.254 174.058 175.328 -0.027 0.000 1.212 34 H CA -0.785 55.212 56.048 -0.085 0.000 1.136 34 H CB 2.436 32.163 29.762 -0.058 0.000 1.869 34 H HN -0.109 nan 8.280 nan 0.000 0.556 35 I N 1.779 122.434 120.570 0.142 0.000 2.498 35 I HA 0.303 4.473 4.170 0.000 0.000 0.290 35 I C -1.582 174.643 176.117 0.179 0.000 1.032 35 I CA -0.484 60.877 61.300 0.102 0.000 1.073 35 I CB 1.509 39.522 38.000 0.022 0.000 1.251 35 I HN 0.473 nan 8.210 nan 0.000 0.426 36 Y N 5.683 125.987 120.300 0.007 0.000 2.536 36 Y HA 0.791 5.341 4.550 0.000 0.000 0.347 36 Y C -0.671 175.180 175.900 -0.081 0.000 1.000 36 Y CA -0.753 57.333 58.100 -0.023 0.000 1.051 36 Y CB 2.094 40.565 38.460 0.018 0.000 1.259 36 Y HN 0.654 nan 8.280 nan 0.000 0.468 37 A N 4.204 126.657 122.820 -0.611 0.000 2.486 37 A HA 0.810 5.130 4.320 0.000 0.000 0.300 37 A C -1.620 175.595 177.584 -0.614 0.000 1.048 37 A CA -0.691 51.068 52.037 -0.463 0.000 0.696 37 A CB 1.815 20.651 19.000 -0.273 0.000 1.278 37 A HN 0.751 nan 8.150 nan 0.000 0.405 38 Q N -0.072 119.495 119.800 -0.387 0.000 2.501 38 Q HA 0.603 4.943 4.340 0.000 0.000 0.288 38 Q C -1.439 174.464 176.000 -0.162 0.000 1.051 38 Q CA -0.988 54.643 55.803 -0.287 0.000 0.788 38 Q CB 2.726 31.320 28.738 -0.239 0.000 1.469 38 Q HN 0.475 nan 8.270 nan 0.000 0.416 39 V N 1.979 121.824 119.914 -0.115 0.000 2.326 39 V HA 0.217 4.337 4.120 0.000 0.000 0.254 39 V C -0.309 175.753 176.094 -0.054 0.000 1.022 39 V CA -0.403 61.852 62.300 -0.076 0.000 1.074 39 V CB 0.688 32.471 31.823 -0.068 0.000 1.305 39 V HN 0.620 nan 8.190 nan 0.000 0.506 40 I N 2.752 123.294 120.570 -0.046 0.000 2.575 40 I HA 0.626 4.796 4.170 0.000 0.000 0.285 40 I C 0.415 176.520 176.117 -0.020 0.000 1.085 40 I CA 0.414 61.700 61.300 -0.024 0.000 1.403 40 I CB 1.546 39.540 38.000 -0.010 0.000 1.409 40 I HN 0.490 nan 8.210 nan 0.000 0.557 41 A N 8.566 131.378 122.820 -0.014 0.000 2.320 41 A HA 0.779 5.099 4.320 0.000 0.000 0.334 41 A C -2.495 175.085 177.584 -0.006 0.000 1.147 41 A CA -1.644 50.385 52.037 -0.013 0.000 0.820 41 A CB 0.584 19.575 19.000 -0.014 0.000 1.218 41 A HN 0.597 nan 8.150 nan 0.000 0.482 42 P HA -0.037 nan 4.420 nan 0.000 0.272 42 P C -0.604 176.696 177.300 0.001 0.000 1.225 42 P CA 0.509 63.608 63.100 -0.001 0.000 0.800 42 P CB 0.142 31.839 31.700 -0.004 0.000 0.894 43 N N 0.172 118.874 118.700 0.003 0.000 2.643 43 N HA -0.135 4.605 4.740 0.000 0.000 0.267 43 N C 0.457 175.971 175.510 0.006 0.000 1.158 43 N CA 1.569 54.621 53.050 0.004 0.000 0.684 43 N CB -1.659 36.829 38.487 0.002 0.000 0.879 43 N HN 0.969 nan 8.380 nan 0.000 0.553 44 G N -0.157 108.648 108.800 0.010 0.000 2.568 44 G HA2 -0.208 3.752 3.960 0.000 0.000 0.222 44 G HA3 -0.208 3.752 3.960 0.000 0.000 0.222 44 G C -0.413 174.497 174.900 0.016 0.000 1.321 44 G CA 0.016 45.124 45.100 0.013 0.000 0.893 44 G HN 0.632 nan 8.290 nan 0.000 0.569 45 S N 1.697 117.409 115.700 0.020 0.000 2.912 45 S HA 0.409 4.879 4.470 0.000 0.000 0.184 45 S C -0.290 174.322 174.600 0.020 0.000 1.390 45 S CA -0.417 57.798 58.200 0.026 0.000 1.088 45 S CB 0.786 64.009 63.200 0.037 0.000 1.284 45 S HN 0.456 nan 8.310 nan 0.000 0.502 46 E N 2.115 122.322 120.200 0.011 0.000 1.996 46 E HA 0.150 4.500 4.350 0.000 0.000 0.280 46 E C -0.409 176.192 176.600 0.002 0.000 1.092 46 E CA -0.188 56.216 56.400 0.006 0.000 0.862 46 E CB 0.828 30.529 29.700 0.001 0.000 1.066 46 E HN 0.168 nan 8.360 nan 0.000 0.396 47 V N 5.426 125.344 119.914 0.006 0.000 2.368 47 V HA 0.008 4.129 4.120 0.000 0.000 0.266 47 V C 1.294 177.384 176.094 -0.008 0.000 1.045 47 V CA -0.178 62.122 62.300 -0.001 0.000 0.899 47 V CB 0.639 32.473 31.823 0.019 0.000 1.006 47 V HN 0.517 nan 8.190 nan 0.000 0.470 48 L N 6.088 127.299 121.223 -0.020 0.000 2.049 48 L HA 0.131 4.471 4.340 0.000 0.000 0.203 48 L C 0.712 177.566 176.870 -0.026 0.000 1.074 48 L CA 1.479 56.306 54.840 -0.021 0.000 0.749 48 L CB -0.265 41.779 42.059 -0.026 0.000 0.907 48 L HN 0.662 nan 8.230 nan 0.000 0.439 49 V N -3.997 115.891 119.914 -0.043 0.000 2.971 49 V HA 0.980 5.100 4.120 0.000 0.000 0.309 49 V C -0.905 175.132 176.094 -0.095 0.000 1.130 49 V CA -0.638 61.629 62.300 -0.054 0.000 0.964 49 V CB 1.402 33.194 31.823 -0.053 0.000 1.029 49 V HN 0.144 nan 8.190 nan 0.000 0.427 50 A N 2.097 124.853 122.820 -0.107 0.000 2.605 50 A HA 1.080 5.400 4.320 0.000 0.000 0.294 50 A C -0.604 176.869 177.584 -0.184 0.000 1.062 50 A CA -0.254 51.647 52.037 -0.227 0.000 0.682 50 A CB 1.570 20.433 19.000 -0.228 0.000 1.278 50 A HN 2.734 nan 8.150 nan 0.000 0.410 51 A N 0.278 122.907 122.820 -0.318 0.000 2.517 51 A HA 0.816 5.136 4.320 0.000 0.000 0.297 51 A C -0.408 177.115 177.584 -0.101 0.000 1.050 51 A CA 0.245 52.206 52.037 -0.127 0.000 0.694 51 A CB 1.359 20.301 19.000 -0.096 0.000 1.277 51 A HN 1.949 nan 8.150 nan 0.000 0.400 52 S N 0.221 116.010 115.700 0.149 0.000 2.608 52 S HA 0.484 4.954 4.470 0.000 0.000 0.291 52 S C 1.341 175.970 174.600 0.048 0.000 1.146 52 S CA 0.498 58.840 58.200 0.236 0.000 1.043 52 S CB 1.518 64.850 63.200 0.220 0.000 1.037 52 S HN 1.132 nan 8.310 nan 0.000 0.520 53 T N 2.526 117.100 114.554 0.034 0.000 2.929 53 T HA -0.098 4.252 4.350 0.000 0.000 0.271 53 T C 1.680 176.350 174.700 -0.048 0.000 1.085 53 T CA 1.683 63.782 62.100 -0.002 0.000 1.125 53 T CB -0.372 68.513 68.868 0.028 0.000 0.874 53 T HN 0.454 nan 8.240 nan 0.000 0.494 54 V N 0.725 120.547 119.914 -0.154 0.000 2.548 54 V HA -0.015 4.105 4.120 0.000 0.000 0.249 54 V C 2.127 178.160 176.094 -0.101 0.000 1.055 54 V CA 2.041 64.213 62.300 -0.212 0.000 1.065 54 V CB -0.409 31.141 31.823 -0.454 0.000 0.681 54 V HN 0.599 nan 8.190 nan 0.000 0.462 55 E N -0.320 119.840 120.200 -0.066 0.000 2.358 55 E HA -0.192 4.158 4.350 0.000 0.000 0.195 55 E C 1.980 178.566 176.600 -0.024 0.000 1.010 55 E CA 0.670 57.050 56.400 -0.034 0.000 0.856 55 E CB -0.032 29.661 29.700 -0.011 0.000 0.795 55 E HN 0.401 nan 8.360 nan 0.000 0.504 56 K N 1.454 121.839 120.400 -0.025 0.000 2.280 56 K HA -0.060 4.260 4.320 0.000 0.000 0.202 56 K C 1.707 178.299 176.600 -0.012 0.000 1.047 56 K CA 1.006 57.283 56.287 -0.017 0.000 0.942 56 K CB -0.194 32.297 32.500 -0.015 0.000 0.739 56 K HN 0.094 nan 8.250 nan 0.000 0.457 57 A N 0.482 123.293 122.820 -0.015 0.000 2.015 57 A HA -0.045 4.275 4.320 0.000 0.000 0.219 57 A C 2.015 179.596 177.584 -0.006 0.000 1.163 57 A CA 1.183 53.216 52.037 -0.007 0.000 0.646 57 A CB -0.564 18.432 19.000 -0.007 0.000 0.806 57 A HN 0.341 nan 8.150 nan 0.000 0.448 58 I N -0.251 120.312 120.570 -0.010 0.000 2.264 58 I HA -0.328 3.842 4.170 0.000 0.000 0.248 58 I C 2.861 178.975 176.117 -0.005 0.000 1.111 58 I CA 1.051 62.346 61.300 -0.008 0.000 1.382 58 I CB -0.415 37.579 38.000 -0.010 0.000 1.060 58 I HN 0.399 nan 8.210 nan 0.000 0.418 59 A N 0.073 122.890 122.820 -0.005 0.000 1.823 59 A HA -0.115 4.205 4.320 0.000 0.000 0.214 59 A C 1.439 179.023 177.584 -0.000 0.000 1.225 59 A CA 1.490 53.525 52.037 -0.003 0.000 0.604 59 A CB -0.117 18.881 19.000 -0.004 0.000 0.878 59 A HN 0.460 nan 8.150 nan 0.000 0.450 60 E N -1.427 118.774 120.200 0.001 0.000 2.415 60 E HA 0.118 4.468 4.350 0.000 0.000 0.287 60 E C -1.115 175.490 176.600 0.007 0.000 1.068 60 E CA -0.132 56.271 56.400 0.005 0.000 0.732 60 E CB -0.240 29.463 29.700 0.005 0.000 1.168 60 E HN 0.407 nan 8.360 nan 0.000 0.418 61 Q N 1.574 121.379 119.800 0.008 0.000 2.241 61 Q HA 0.442 4.783 4.340 0.000 0.000 0.254 61 Q C -0.509 175.503 176.000 0.020 0.000 0.917 61 Q CA -0.188 55.623 55.803 0.012 0.000 0.919 61 Q CB 1.815 30.557 28.738 0.007 0.000 1.237 61 Q HN 0.612 nan 8.270 nan 0.000 0.434 62 L N 2.543 123.782 121.223 0.027 0.000 2.614 62 L HA 0.416 4.756 4.340 0.000 0.000 0.185 62 L C 0.130 177.033 176.870 0.054 0.000 1.098 62 L CA -0.100 54.761 54.840 0.036 0.000 0.852 62 L CB 0.168 42.245 42.059 0.031 0.000 1.213 62 L HN 0.535 nan 8.230 nan 0.000 0.491 63 K N -0.040 120.396 120.400 0.059 0.000 2.229 63 K HA -0.074 4.246 4.320 0.000 0.000 0.250 63 K C -0.525 176.154 176.600 0.132 0.000 1.016 63 K CA -0.207 56.134 56.287 0.091 0.000 0.866 63 K CB 0.024 32.573 32.500 0.081 0.000 1.028 63 K HN -0.027 nan 8.250 nan 0.000 0.514 64 Y N 0.974 121.285 120.300 0.018 0.000 2.546 64 Y HA -0.149 4.402 4.550 0.000 0.000 0.351 64 Y C 1.248 177.168 175.900 0.032 0.000 1.266 64 Y CA 0.780 58.891 58.100 0.019 0.000 1.487 64 Y CB 0.445 38.908 38.460 0.005 0.000 1.365 64 Y HN 0.660 nan 8.280 nan 0.000 0.642 65 T N -0.202 113.962 114.554 -0.649 0.000 3.269 65 T HA 0.359 4.709 4.350 0.000 0.000 0.269 65 T C 0.520 174.939 174.700 -0.469 0.000 0.993 65 T CA 0.117 61.985 62.100 -0.387 0.000 0.909 65 T CB -0.535 68.240 68.868 -0.155 0.000 1.115 65 T HN 0.758 nan 8.240 nan 0.000 0.543 66 G N 1.615 110.108 108.800 -0.512 0.000 4.250 66 G HA2 0.368 4.328 3.960 0.000 0.000 0.295 66 G HA3 0.368 4.328 3.960 0.000 0.000 0.295 66 G C -0.118 174.866 174.900 0.140 0.000 1.081 66 G CA -0.792 44.247 45.100 -0.101 0.000 0.854 66 G HN 0.614 nan 8.290 nan 0.000 0.524 67 N N -1.205 117.552 118.700 0.096 0.000 2.813 67 N HA 0.367 5.108 4.740 0.000 0.000 0.320 67 N C 1.062 176.597 175.510 0.043 0.000 1.315 67 N CA -0.917 52.190 53.050 0.096 0.000 0.871 67 N CB 1.239 39.790 38.487 0.107 0.000 1.241 67 N HN -0.120 nan 8.380 nan 0.000 0.602 68 K N -0.722 119.697 120.400 0.031 0.000 2.067 68 K HA -0.094 4.226 4.320 0.000 0.000 0.203 68 K C 0.726 177.324 176.600 -0.004 0.000 1.048 68 K CA 1.318 57.606 56.287 0.002 0.000 0.954 68 K CB -0.336 32.154 32.500 -0.016 0.000 0.737 68 K HN 0.727 nan 8.250 nan 0.000 0.444 69 D N 0.488 120.893 120.400 0.007 0.000 2.265 69 D HA -0.178 4.462 4.640 0.000 0.000 0.208 69 D C 1.466 177.767 176.300 0.001 0.000 0.977 69 D CA 1.171 55.174 54.000 0.005 0.000 0.871 69 D CB 0.028 40.837 40.800 0.015 0.000 0.925 69 D HN 0.291 nan 8.370 nan 0.000 0.485 70 A N 1.055 123.876 122.820 0.002 0.000 1.975 70 A HA 0.351 4.671 4.320 0.000 0.000 0.215 70 A C 2.446 180.021 177.584 -0.016 0.000 1.170 70 A CA 1.177 53.210 52.037 -0.007 0.000 0.656 70 A CB -0.403 18.588 19.000 -0.014 0.000 0.821 70 A HN 0.315 nan 8.150 nan 0.000 0.449 71 A N -0.105 122.703 122.820 -0.020 0.000 2.015 71 A HA 0.249 4.569 4.320 0.000 0.000 0.219 71 A C 2.325 179.887 177.584 -0.037 0.000 1.163 71 A CA 1.719 53.736 52.037 -0.033 0.000 0.646 71 A CB -0.640 18.335 19.000 -0.041 0.000 0.806 71 A HN 0.908 nan 8.150 nan 0.000 0.448 72 A N -0.460 122.343 122.820 -0.029 0.000 2.016 72 A HA 0.367 4.687 4.320 0.000 0.000 0.217 72 A C 2.363 179.934 177.584 -0.022 0.000 1.162 72 A CA 1.418 53.439 52.037 -0.027 0.000 0.662 72 A CB -0.658 18.330 19.000 -0.020 0.000 0.812 72 A HN 0.874 nan 8.150 nan 0.000 0.450 73 A N -0.396 122.413 122.820 -0.019 0.000 1.929 73 A HA 0.072 4.392 4.320 0.000 0.000 0.216 73 A C 2.119 179.688 177.584 -0.025 0.000 1.176 73 A CA 1.608 53.635 52.037 -0.017 0.000 0.628 73 A CB -0.673 18.320 19.000 -0.012 0.000 0.816 73 A HN 0.338 nan 8.150 nan 0.000 0.444 74 V N -0.106 119.789 119.914 -0.032 0.000 2.453 74 V HA -0.122 3.998 4.120 0.000 0.000 0.247 74 V C 2.785 178.845 176.094 -0.058 0.000 1.048 74 V CA 1.711 63.983 62.300 -0.047 0.000 1.049 74 V CB -1.393 30.399 31.823 -0.051 0.000 0.672 74 V HN 0.581 nan 8.190 nan 0.000 0.457 75 G N 0.101 108.872 108.800 -0.048 0.000 2.422 75 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 75 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 75 G C 1.642 176.525 174.900 -0.029 0.000 1.146 75 G CA 0.735 45.810 45.100 -0.041 0.000 0.769 75 G HN 0.498 nan 8.290 nan 0.000 0.547 76 K N 0.466 120.851 120.400 -0.024 0.000 2.217 76 K HA 0.185 4.505 4.320 0.000 0.000 0.202 76 K C 2.844 179.430 176.600 -0.023 0.000 1.051 76 K CA 0.758 57.034 56.287 -0.017 0.000 0.952 76 K CB -0.048 32.444 32.500 -0.012 0.000 0.736 76 K HN 0.281 nan 8.250 nan 0.000 0.453 77 A N 1.037 123.837 122.820 -0.033 0.000 1.855 77 A HA -0.065 4.255 4.320 0.000 0.000 0.213 77 A C 2.354 179.908 177.584 -0.050 0.000 1.195 77 A CA 0.952 52.967 52.037 -0.037 0.000 0.610 77 A CB -0.579 18.398 19.000 -0.040 0.000 0.837 77 A HN 0.029 nan 8.150 nan 0.000 0.444 78 V N 0.173 120.044 119.914 -0.071 0.000 2.392 78 V HA -0.248 3.873 4.120 0.000 0.000 0.249 78 V C 2.982 179.039 176.094 -0.063 0.000 1.059 78 V CA 1.991 64.237 62.300 -0.092 0.000 1.051 78 V CB -1.245 30.497 31.823 -0.135 0.000 0.658 78 V HN 0.598 nan 8.190 nan 0.000 0.455 79 A N -0.565 122.230 122.820 -0.042 0.000 1.897 79 A HA -0.169 4.152 4.320 0.000 0.000 0.215 79 A C 2.326 179.897 177.584 -0.023 0.000 1.181 79 A CA 1.448 53.470 52.037 -0.025 0.000 0.620 79 A CB -0.432 18.564 19.000 -0.006 0.000 0.821 79 A HN 0.459 nan 8.150 nan 0.000 0.443 80 E N 0.748 120.934 120.200 -0.023 0.000 2.085 80 E HA -0.196 4.154 4.350 0.000 0.000 0.194 80 E C 2.132 178.719 176.600 -0.022 0.000 0.994 80 E CA 1.279 57.668 56.400 -0.019 0.000 0.801 80 E CB -0.250 29.440 29.700 -0.017 0.000 0.743 80 E HN 0.646 nan 8.360 nan 0.000 0.453 81 R N -0.112 120.371 120.500 -0.028 0.000 2.148 81 R HA 0.010 4.350 4.340 0.000 0.000 0.223 81 R C 2.406 178.688 176.300 -0.029 0.000 1.088 81 R CA 0.901 56.983 56.100 -0.029 0.000 0.985 81 R CB -0.237 30.042 30.300 -0.035 0.000 0.880 81 R HN 0.122 nan 8.270 nan 0.000 0.451 82 A N 1.424 124.225 122.820 -0.033 0.000 1.873 82 A HA -0.140 4.180 4.320 0.000 0.000 0.215 82 A C 2.054 179.623 177.584 -0.025 0.000 1.186 82 A CA 0.962 52.979 52.037 -0.033 0.000 0.616 82 A CB -0.423 18.555 19.000 -0.036 0.000 0.823 82 A HN 0.229 nan 8.150 nan 0.000 0.442 83 L N -0.194 121.016 121.223 -0.021 0.000 2.191 83 L HA -0.096 4.244 4.340 0.000 0.000 0.212 83 L C 2.015 178.876 176.870 -0.016 0.000 1.103 83 L CA 2.476 57.305 54.840 -0.017 0.000 0.769 83 L CB -0.439 41.612 42.059 -0.013 0.000 0.908 83 L HN 0.473 nan 8.230 nan 0.000 0.438 84 E N -0.724 119.466 120.200 -0.016 0.000 2.358 84 E HA -0.179 4.171 4.350 0.000 0.000 0.195 84 E C 2.032 178.624 176.600 -0.015 0.000 1.010 84 E CA 0.712 57.103 56.400 -0.014 0.000 0.856 84 E CB 0.066 29.758 29.700 -0.014 0.000 0.795 84 E HN 0.360 nan 8.360 nan 0.000 0.504 85 K N -0.887 119.502 120.400 -0.017 0.000 2.044 85 K HA 0.112 4.432 4.320 0.000 0.000 0.204 85 K C 1.157 177.747 176.600 -0.016 0.000 1.045 85 K CA 1.596 57.873 56.287 -0.017 0.000 0.951 85 K CB 0.005 32.492 32.500 -0.021 0.000 0.738 85 K HN 0.141 nan 8.250 nan 0.000 0.443 86 G N -0.508 108.282 108.800 -0.018 0.000 2.789 86 G HA2 -0.031 3.929 3.960 0.000 0.000 0.218 86 G HA3 -0.031 3.929 3.960 0.000 0.000 0.218 86 G C -0.702 174.186 174.900 -0.020 0.000 0.980 86 G CA -0.103 44.987 45.100 -0.017 0.000 0.848 86 G HN 0.216 nan 8.290 nan 0.000 0.591 87 I N 0.381 120.937 120.570 -0.023 0.000 2.428 87 I HA 0.807 4.977 4.170 0.000 0.000 0.296 87 I C 0.760 176.860 176.117 -0.028 0.000 0.985 87 I CA -0.775 60.508 61.300 -0.028 0.000 1.260 87 I CB 1.584 39.563 38.000 -0.034 0.000 1.389 87 I HN -0.036 nan 8.210 nan 0.000 0.484 88 K N 3.307 123.688 120.400 -0.031 0.000 2.354 88 K HA 0.314 4.634 4.320 0.000 0.000 0.210 88 K C -0.340 176.235 176.600 -0.042 0.000 1.184 88 K CA 0.381 56.650 56.287 -0.031 0.000 0.880 88 K CB -0.025 32.460 32.500 -0.026 0.000 1.328 88 K HN 0.553 nan 8.250 nan 0.000 0.466 89 D N 0.337 120.706 120.400 -0.052 0.000 2.294 89 D HA 0.382 5.022 4.640 0.000 0.000 0.250 89 D C -0.897 175.343 176.300 -0.099 0.000 1.058 89 D CA -0.230 53.724 54.000 -0.076 0.000 0.950 89 D CB 2.096 42.854 40.800 -0.069 0.000 1.158 89 D HN -0.127 nan 8.370 nan 0.000 0.453 90 V N -0.014 119.806 119.914 -0.157 0.000 3.036 90 V HA 0.273 4.393 4.120 0.000 0.000 0.280 90 V C -1.216 174.668 176.094 -0.351 0.000 1.497 90 V CA -0.505 61.680 62.300 -0.191 0.000 0.982 90 V CB 2.138 33.871 31.823 -0.150 0.000 1.171 90 V HN 0.570 nan 8.190 nan 0.000 0.444 91 S N 4.459 119.978 115.700 -0.301 0.000 2.654 91 S HA 0.823 5.293 4.470 0.000 0.000 0.283 91 S C -0.903 173.490 174.600 -0.344 0.000 1.180 91 S CA -0.397 57.569 58.200 -0.390 0.000 1.021 91 S CB 0.867 63.962 63.200 -0.175 0.000 1.018 91 S HN 0.543 nan 8.310 nan 0.000 0.532 92 F N 2.211 122.166 119.950 0.009 0.000 2.410 92 F HA 0.379 4.906 4.527 0.000 0.000 0.348 92 F C 0.521 176.333 175.800 0.020 0.000 1.106 92 F CA -1.075 56.932 58.000 0.012 0.000 1.163 92 F CB 0.781 39.797 39.000 0.026 0.000 1.129 92 F HN 0.504 nan 8.300 nan 0.000 0.516 93 D N 3.098 123.614 120.400 0.192 0.000 2.375 93 D HA 0.244 4.884 4.640 0.000 0.000 0.259 93 D C -0.733 175.631 176.300 0.107 0.000 1.235 93 D CA -0.704 53.368 54.000 0.121 0.000 0.924 93 D CB 0.409 41.254 40.800 0.074 0.000 1.143 93 D HN 0.569 nan 8.370 nan 0.000 0.529 94 R N 1.944 122.511 120.500 0.111 0.000 2.346 94 R HA 0.485 4.825 4.340 0.000 0.000 0.309 94 R C -0.726 175.628 176.300 0.091 0.000 1.119 94 R CA -0.736 55.414 56.100 0.083 0.000 1.112 94 R CB 0.703 31.052 30.300 0.081 0.000 1.132 94 R HN 0.006 nan 8.270 nan 0.000 0.538 95 S N 2.552 118.301 115.700 0.082 0.000 2.465 95 S HA 0.235 4.705 4.470 0.000 0.000 0.307 95 S C 0.698 175.345 174.600 0.079 0.000 1.187 95 S CA 0.556 58.800 58.200 0.074 0.000 1.141 95 S CB 0.431 63.670 63.200 0.065 0.000 1.108 95 S HN 0.924 nan 8.310 nan 0.000 0.525 96 G N 2.624 111.473 108.800 0.083 0.000 3.168 96 G HA2 -0.096 3.864 3.960 0.000 0.000 0.268 96 G HA3 -0.096 3.864 3.960 0.000 0.000 0.268 96 G C -0.859 174.160 174.900 0.198 0.000 0.800 96 G CA -0.382 44.772 45.100 0.089 0.000 0.765 96 G HN 0.720 nan 8.290 nan 0.000 0.368 97 F N 1.209 121.109 119.950 -0.083 0.000 2.952 97 F HA 0.479 5.007 4.527 0.000 0.000 0.329 97 F C 0.087 175.764 175.800 -0.205 0.000 1.137 97 F CA -0.173 57.766 58.000 -0.101 0.000 0.889 97 F CB 0.505 39.468 39.000 -0.063 0.000 1.335 97 F HN 0.933 nan 8.300 nan 0.000 0.449 98 Q N 1.010 120.166 119.800 -1.075 0.000 2.177 98 Q HA 0.510 4.850 4.340 0.000 0.000 0.183 98 Q C -1.442 174.195 176.000 -0.605 0.000 1.040 98 Q CA -0.532 54.776 55.803 -0.824 0.000 1.089 98 Q CB 0.988 29.304 28.738 -0.703 0.000 1.130 98 Q HN 0.546 nan 8.270 nan 0.000 0.575 99 Y N -1.747 118.471 120.300 -0.136 0.000 2.488 99 Y HA 0.208 4.758 4.550 0.000 0.000 0.325 99 Y C 0.171 176.124 175.900 0.088 0.000 1.204 99 Y CA -0.069 58.035 58.100 0.008 0.000 1.229 99 Y CB 0.882 39.353 38.460 0.019 0.000 1.274 99 Y HN 1.024 nan 8.280 nan 0.000 0.493 100 H N -1.430 117.756 119.070 0.192 0.000 3.329 100 H HA -0.194 4.362 4.556 0.000 0.000 0.245 100 H C 0.673 176.074 175.328 0.121 0.000 1.099 100 H CA 0.282 56.397 56.048 0.111 0.000 1.186 100 H CB -0.925 28.881 29.762 0.074 0.000 1.243 100 H HN 0.933 nan 8.280 nan 0.000 0.319 101 G N -0.309 108.581 108.800 0.149 0.000 2.468 101 G HA2 0.222 4.182 3.960 0.000 0.000 0.264 101 G HA3 0.222 4.182 3.960 0.000 0.000 0.264 101 G C 1.027 176.042 174.900 0.192 0.000 1.460 101 G CA 0.065 45.330 45.100 0.274 0.000 1.060 101 G HN 0.298 nan 8.290 nan 0.000 0.543 102 R N -0.828 119.811 120.500 0.232 0.000 2.189 102 R HA 0.016 4.356 4.340 0.000 0.000 0.218 102 R C 2.545 178.805 176.300 -0.067 0.000 1.074 102 R CA 1.086 57.192 56.100 0.009 0.000 0.991 102 R CB -0.910 29.368 30.300 -0.037 0.000 0.883 102 R HN 0.372 nan 8.270 nan 0.000 0.457 103 V N -1.314 118.545 119.914 -0.091 0.000 2.427 103 V HA -0.201 3.919 4.120 0.000 0.000 0.248 103 V C 2.167 178.212 176.094 -0.082 0.000 1.051 103 V CA 1.639 63.866 62.300 -0.122 0.000 1.048 103 V CB -0.542 31.209 31.823 -0.118 0.000 0.666 103 V HN 0.214 nan 8.190 nan 0.000 0.456 104 Q N 1.199 120.990 119.800 -0.015 0.000 2.079 104 Q HA -0.140 4.200 4.340 0.000 0.000 0.200 104 Q C 2.253 178.191 176.000 -0.102 0.000 0.974 104 Q CA 2.398 58.162 55.803 -0.065 0.000 0.840 104 Q CB -0.419 28.333 28.738 0.023 0.000 0.898 104 Q HN 0.725 nan 8.270 nan 0.000 0.430 105 A N 1.232 124.005 122.820 -0.078 0.000 2.015 105 A HA -0.118 4.202 4.320 0.000 0.000 0.219 105 A C 2.029 179.569 177.584 -0.073 0.000 1.163 105 A CA 0.962 52.956 52.037 -0.072 0.000 0.646 105 A CB -0.548 18.412 19.000 -0.066 0.000 0.806 105 A HN 0.452 nan 8.150 nan 0.000 0.448 106 L N -0.487 120.683 121.223 -0.088 0.000 2.072 106 L HA -0.055 4.285 4.340 0.000 0.000 0.205 106 L C 2.614 179.434 176.870 -0.083 0.000 1.079 106 L CA 2.262 57.054 54.840 -0.079 0.000 0.752 106 L CB -1.296 40.711 42.059 -0.087 0.000 0.906 106 L HN 0.389 nan 8.230 nan 0.000 0.436 107 A N -0.235 122.475 122.820 -0.183 0.000 1.873 107 A HA -0.276 4.044 4.320 0.000 0.000 0.215 107 A C 2.010 179.504 177.584 -0.150 0.000 1.186 107 A CA 1.740 53.584 52.037 -0.322 0.000 0.616 107 A CB -0.823 17.551 19.000 -1.043 0.000 0.823 107 A HN 0.529 nan 8.150 nan 0.000 0.442 108 D N -0.320 119.997 120.400 -0.138 0.000 2.218 108 D HA -0.006 4.634 4.640 0.000 0.000 0.204 108 D C 1.821 178.115 176.300 -0.009 0.000 0.976 108 D CA 1.358 55.327 54.000 -0.051 0.000 0.853 108 D CB -0.096 40.678 40.800 -0.044 0.000 0.939 108 D HN 0.350 nan 8.370 nan 0.000 0.481 109 A N 0.033 122.844 122.820 -0.016 0.000 1.970 109 A HA 0.264 4.584 4.320 0.000 0.000 0.216 109 A C 2.306 179.900 177.584 0.018 0.000 1.170 109 A CA 1.322 53.358 52.037 -0.003 0.000 0.645 109 A CB -0.688 18.302 19.000 -0.017 0.000 0.816 109 A HN 0.275 nan 8.150 nan 0.000 0.447 110 A N 0.334 123.180 122.820 0.044 0.000 1.902 110 A HA -0.150 4.170 4.320 0.000 0.000 0.217 110 A C 2.223 179.853 177.584 0.078 0.000 1.181 110 A CA 1.465 53.546 52.037 0.074 0.000 0.623 110 A CB -0.425 18.668 19.000 0.155 0.000 0.818 110 A HN 0.539 nan 8.150 nan 0.000 0.443 111 R N -0.833 119.728 120.500 0.102 0.000 2.115 111 R HA -0.103 4.237 4.340 0.000 0.000 0.230 111 R C 2.096 178.424 176.300 0.047 0.000 1.111 111 R CA 1.268 57.420 56.100 0.087 0.000 0.976 111 R CB -0.220 30.146 30.300 0.110 0.000 0.870 111 R HN 0.563 nan 8.270 nan 0.000 0.445 112 E N 1.157 121.378 120.200 0.035 0.000 2.204 112 E HA -0.143 4.207 4.350 0.000 0.000 0.195 112 E C 1.607 178.216 176.600 0.015 0.000 0.990 112 E CA 1.440 57.852 56.400 0.021 0.000 0.821 112 E CB -0.003 29.705 29.700 0.013 0.000 0.750 112 E HN 0.353 nan 8.360 nan 0.000 0.477 113 A N -0.984 121.845 122.820 0.015 0.000 1.878 113 A HA 0.352 4.672 4.320 0.000 0.000 0.213 113 A C 1.937 179.526 177.584 0.007 0.000 1.192 113 A CA 1.258 53.300 52.037 0.007 0.000 0.619 113 A CB -0.161 18.841 19.000 0.003 0.000 0.837 113 A HN 0.458 nan 8.150 nan 0.000 0.446 114 G N -2.492 106.315 108.800 0.011 0.000 4.199 114 G HA2 0.170 4.130 3.960 0.000 0.000 0.220 114 G HA3 0.170 4.130 3.960 0.000 0.000 0.220 114 G C -0.123 174.780 174.900 0.005 0.000 0.841 114 G CA -0.195 44.909 45.100 0.007 0.000 0.973 114 G HN 0.168 nan 8.290 nan 0.000 0.743 115 L N 0.000 121.230 121.223 0.011 0.000 2.949 115 L HA 0.000 4.340 4.340 0.000 0.000 0.249 115 L CA 0.000 54.840 54.840 0.000 0.000 0.813 115 L CB 0.000 42.059 42.059 0.001 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502