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 2q3a_1_B DATA FIRST_RESID 1 DATA SEQUENCE NQFRVSPLGR TWNLGETVEL KcQVLLSNPT SGCSWLFQPR GTAARPTFLL DATA SEQUENCE YLSQNKPKAA EGLDTQRFSG KRLGDTFVLT LRDFRQENEG YYFcSALSNS DATA SEQUENCE IMYFSHFVPV FLPA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.533 175.510 0.038 0.000 1.280 1 N CA 0.000 53.096 53.050 0.076 0.000 0.885 1 N CB 0.000 38.517 38.487 0.050 0.000 1.341 2 Q N 1.669 121.462 119.800 -0.012 0.000 2.246 2 Q HA 0.295 4.633 4.340 -0.004 0.000 0.202 2 Q C -0.763 174.897 176.000 -0.566 0.000 0.883 2 Q CA 0.542 56.137 55.803 -0.347 0.000 0.952 2 Q CB 0.077 28.409 28.738 -0.677 0.000 1.078 2 Q HN 0.447 nan 8.270 nan 0.000 0.493 3 F N -0.385 119.561 119.950 -0.006 0.000 2.675 3 F HA 0.521 5.045 4.527 -0.005 0.000 0.324 3 F C 0.034 175.887 175.800 0.088 0.000 1.106 3 F CA -1.274 56.744 58.000 0.031 0.000 0.970 3 F CB 1.452 40.467 39.000 0.025 0.000 1.385 3 F HN -0.313 nan 8.300 nan 0.000 0.489 4 R N 1.672 122.365 120.500 0.322 0.000 2.500 4 R HA 0.686 5.024 4.340 -0.004 0.000 0.299 4 R C -1.979 174.477 176.300 0.259 0.000 1.038 4 R CA -0.543 55.707 56.100 0.249 0.000 0.903 4 R CB 1.487 31.891 30.300 0.172 0.000 1.177 4 R HN 0.661 nan 8.270 nan 0.000 0.455 5 V N 1.063 121.140 119.914 0.272 0.000 2.850 5 V HA 0.921 5.039 4.120 -0.004 0.000 0.315 5 V C -0.426 175.831 176.094 0.271 0.000 1.064 5 V CA -0.345 62.128 62.300 0.289 0.000 0.979 5 V CB 1.744 33.764 31.823 0.327 0.000 1.039 5 V HN 0.917 nan 8.190 nan 0.000 0.452 6 S N 1.402 117.281 115.700 0.298 0.000 2.595 6 S HA 0.746 5.214 4.470 -0.004 0.000 0.270 6 S C -3.480 171.295 174.600 0.292 0.000 1.145 6 S CA -1.142 57.213 58.200 0.259 0.000 0.825 6 S CB 1.499 64.819 63.200 0.199 0.000 1.107 6 S HN 0.737 nan 8.310 nan 0.000 0.461 7 P HA 0.621 nan 4.420 nan 0.000 0.292 7 P C -1.028 176.424 177.300 0.254 0.000 1.283 7 P CA -0.649 62.594 63.100 0.239 0.000 0.835 7 P CB 0.637 32.459 31.700 0.204 0.000 1.017 8 L N 1.096 122.423 121.223 0.174 0.000 2.332 8 L HA 0.665 5.003 4.340 -0.004 0.000 0.269 8 L C 1.363 178.283 176.870 0.084 0.000 1.016 8 L CA -0.680 54.259 54.840 0.165 0.000 0.809 8 L CB 0.880 43.031 42.059 0.153 0.000 1.280 8 L HN 0.700 nan 8.230 nan 0.000 0.447 9 G N 0.938 109.789 108.800 0.084 0.000 2.143 9 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.248 9 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.248 9 G C 0.070 174.947 174.900 -0.038 0.000 0.991 9 G CA 0.741 45.859 45.100 0.030 0.000 0.689 9 G HN 0.819 nan 8.290 nan 0.000 0.522 10 R N -1.443 118.998 120.500 -0.099 0.000 2.922 10 R HA 0.879 5.217 4.340 -0.004 0.000 0.256 10 R C -0.025 176.084 176.300 -0.319 0.000 1.138 10 R CA -0.180 55.756 56.100 -0.273 0.000 0.995 10 R CB 0.932 30.943 30.300 -0.482 0.000 1.226 10 R HN 0.519 nan 8.270 nan 0.000 0.481 11 T N -3.372 110.923 114.554 -0.431 0.000 2.907 11 T HA 0.588 4.935 4.350 -0.004 0.000 0.290 11 T C -0.955 173.450 174.700 -0.491 0.000 1.066 11 T CA -0.826 61.131 62.100 -0.238 0.000 1.012 11 T CB 1.587 70.438 68.868 -0.027 0.000 1.184 11 T HN 0.510 nan 8.240 nan 0.000 0.522 12 W N 0.790 122.042 121.300 -0.079 0.000 2.936 12 W HA 0.457 5.114 4.660 -0.004 0.000 0.338 12 W C -0.726 175.826 176.519 0.055 0.000 1.121 12 W CA -0.735 56.524 57.345 -0.144 0.000 1.209 12 W CB 2.363 31.511 29.460 -0.521 0.000 1.420 12 W HN 0.643 nan 8.180 nan 0.000 0.516 13 N N 2.166 121.032 118.700 0.278 0.000 2.443 13 N HA 0.380 5.118 4.740 -0.004 0.000 0.295 13 N C -0.156 175.549 175.510 0.325 0.000 1.076 13 N CA -0.621 52.584 53.050 0.257 0.000 0.919 13 N CB 1.655 40.221 38.487 0.132 0.000 1.176 13 N HN 0.237 nan 8.380 nan 0.000 0.487 14 L N 1.002 122.370 121.223 0.243 0.000 2.628 14 L HA -0.099 4.238 4.340 -0.004 0.000 0.292 14 L C 1.711 178.647 176.870 0.110 0.000 1.250 14 L CA 0.942 55.857 54.840 0.125 0.000 0.892 14 L CB -0.280 41.789 42.059 0.018 0.000 1.138 14 L HN 0.958 nan 8.230 nan 0.000 0.502 15 G N 1.587 110.438 108.800 0.084 0.000 2.336 15 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.233 15 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.233 15 G C 0.332 175.273 174.900 0.069 0.000 1.053 15 G CA -0.030 45.100 45.100 0.050 0.000 0.625 15 G HN 0.612 nan 8.290 nan 0.000 0.511 16 E N 1.178 121.456 120.200 0.129 0.000 2.422 16 E HA 0.384 4.732 4.350 -0.004 0.000 0.260 16 E C -0.046 176.584 176.600 0.050 0.000 1.108 16 E CA 0.609 57.077 56.400 0.114 0.000 0.943 16 E CB 0.363 30.180 29.700 0.195 0.000 0.961 16 E HN 0.194 nan 8.360 nan 0.000 0.443 17 T N 1.598 116.154 114.554 0.003 0.000 2.771 17 T HA 0.246 4.594 4.350 -0.004 0.000 0.291 17 T C -0.370 174.212 174.700 -0.196 0.000 0.954 17 T CA -0.576 61.461 62.100 -0.104 0.000 1.045 17 T CB 0.765 69.584 68.868 -0.082 0.000 0.917 17 T HN 0.087 nan 8.240 nan 0.000 0.484 18 V N 4.138 123.777 119.914 -0.460 0.000 2.370 18 V HA 0.383 4.501 4.120 -0.004 0.000 0.279 18 V C 0.270 176.012 176.094 -0.587 0.000 1.029 18 V CA -0.598 61.194 62.300 -0.846 0.000 0.870 18 V CB 1.261 32.298 31.823 -1.311 0.000 0.984 18 V HN 0.855 nan 8.190 nan 0.000 0.451 19 E N 5.574 125.543 120.200 -0.384 0.000 2.182 19 E HA 0.577 4.925 4.350 -0.004 0.000 0.258 19 E C -1.493 174.997 176.600 -0.184 0.000 0.879 19 E CA -0.518 55.731 56.400 -0.250 0.000 0.754 19 E CB 1.189 30.833 29.700 -0.094 0.000 1.162 19 E HN 0.634 nan 8.360 nan 0.000 0.419 20 L N 3.458 124.511 121.223 -0.284 0.000 2.330 20 L HA 0.615 4.952 4.340 -0.004 0.000 0.271 20 L C -0.231 176.716 176.870 0.128 0.000 1.013 20 L CA -0.972 53.809 54.840 -0.098 0.000 0.816 20 L CB 1.780 43.683 42.059 -0.259 0.000 1.287 20 L HN 0.369 nan 8.230 nan 0.000 0.435 21 K N 1.452 122.075 120.400 0.372 0.000 2.468 21 K HA 0.613 4.931 4.320 -0.004 0.000 0.252 21 K C -1.406 175.491 176.600 0.495 0.000 0.932 21 K CA -0.636 55.925 56.287 0.458 0.000 0.794 21 K CB 2.385 35.045 32.500 0.266 0.000 1.241 21 K HN 0.769 nan 8.250 nan 0.000 0.428 22 c N 0.618 119.495 118.600 0.462 0.000 2.431 22 c HA 0.472 5.040 4.570 -0.004 0.000 0.321 22 c C -0.546 173.740 174.090 0.327 0.000 1.202 22 c CA -0.789 55.699 56.329 0.266 0.000 1.398 22 c CB 1.082 43.530 42.510 -0.103 0.000 2.047 22 c HN 0.918 nan 8.230 nan 0.000 0.465 23 Q N 2.903 122.877 119.800 0.290 0.000 2.314 23 Q HA 0.575 4.912 4.340 -0.004 0.000 0.259 23 Q C -0.797 175.347 176.000 0.240 0.000 0.951 23 Q CA -0.373 55.578 55.803 0.247 0.000 0.909 23 Q CB 1.652 30.483 28.738 0.154 0.000 1.236 23 Q HN 0.820 nan 8.270 nan 0.000 0.444 24 V N 6.561 126.616 119.914 0.234 0.000 2.488 24 V HA 0.061 4.179 4.120 -0.004 0.000 0.277 24 V C 0.824 176.837 176.094 -0.135 0.000 1.046 24 V CA 0.198 62.487 62.300 -0.019 0.000 0.986 24 V CB 0.967 32.842 31.823 0.087 0.000 0.989 24 V HN 0.847 nan 8.190 nan 0.000 0.475 25 L N 4.875 125.904 121.223 -0.323 0.000 2.693 25 L HA 0.312 4.650 4.340 -0.004 0.000 0.235 25 L C 0.591 177.297 176.870 -0.273 0.000 1.127 25 L CA -0.076 54.629 54.840 -0.226 0.000 0.914 25 L CB 0.070 42.023 42.059 -0.177 0.000 1.193 25 L HN 0.462 nan 8.230 nan 0.000 0.502 26 L N 0.526 121.515 121.223 -0.391 0.000 2.667 26 L HA -0.117 4.221 4.340 -0.004 0.000 0.278 26 L C 1.809 178.556 176.870 -0.204 0.000 1.217 26 L CA 0.135 54.759 54.840 -0.360 0.000 0.935 26 L CB 0.714 42.540 42.059 -0.388 0.000 1.193 26 L HN 0.133 nan 8.230 nan 0.000 0.493 27 S N 2.709 118.304 115.700 -0.175 0.000 2.383 27 S HA -0.167 4.301 4.470 -0.004 0.000 0.229 27 S C 1.013 175.566 174.600 -0.078 0.000 1.030 27 S CA 1.642 59.779 58.200 -0.106 0.000 1.002 27 S CB -0.108 63.039 63.200 -0.088 0.000 0.829 27 S HN 0.786 nan 8.310 nan 0.000 0.467 28 N N 1.183 119.833 118.700 -0.083 0.000 2.841 28 N HA 0.361 5.099 4.740 -0.004 0.000 0.257 28 N C -3.099 172.385 175.510 -0.043 0.000 1.396 28 N CA -2.140 50.883 53.050 -0.046 0.000 0.823 28 N CB 1.375 39.845 38.487 -0.027 0.000 1.162 28 N HN 0.142 nan 8.380 nan 0.000 0.503 29 P HA 0.186 nan 4.420 nan 0.000 0.281 29 P C -0.065 177.245 177.300 0.016 0.000 1.252 29 P CA -0.109 62.977 63.100 -0.022 0.000 0.778 29 P CB 1.086 32.776 31.700 -0.016 0.000 0.895 30 T N -1.309 113.265 114.554 0.033 0.000 3.266 30 T HA 0.409 4.757 4.350 -0.004 0.000 0.278 30 T C 0.214 174.955 174.700 0.068 0.000 1.010 30 T CA -0.369 61.758 62.100 0.045 0.000 0.909 30 T CB -0.709 68.180 68.868 0.036 0.000 1.122 30 T HN 0.589 nan 8.240 nan 0.000 0.536 31 S N -1.085 114.669 115.700 0.089 0.000 2.643 31 S HA 0.692 5.160 4.470 -0.004 0.000 0.266 31 S C 0.111 174.794 174.600 0.139 0.000 1.130 31 S CA -0.485 57.808 58.200 0.156 0.000 0.817 31 S CB 0.682 63.980 63.200 0.163 0.000 1.107 31 S HN 0.614 nan 8.310 nan 0.000 0.471 32 G N -0.475 108.443 108.800 0.197 0.000 2.588 32 G HA2 0.491 4.449 3.960 -0.004 0.000 0.278 32 G HA3 0.491 4.449 3.960 -0.004 0.000 0.278 32 G C -0.167 174.549 174.900 -0.306 0.000 1.307 32 G CA -0.202 44.767 45.100 -0.219 0.000 1.016 32 G HN 1.207 nan 8.290 nan 0.000 0.503 33 C N -0.113 118.734 119.300 -0.755 0.000 2.319 33 C HA 0.708 5.166 4.460 -0.004 0.000 0.335 33 C C 0.423 175.191 174.990 -0.370 0.000 1.274 33 C CA -0.557 58.013 59.018 -0.747 0.000 1.806 33 C CB 0.078 26.798 27.740 -1.699 0.000 2.329 33 C HN 0.509 nan 8.230 nan 0.000 0.524 34 S N 4.777 120.393 115.700 -0.139 0.000 2.433 34 S HA 0.399 4.867 4.470 -0.004 0.000 0.310 34 S C -1.018 173.542 174.600 -0.066 0.000 1.097 34 S CA -0.217 58.051 58.200 0.114 0.000 1.103 34 S CB 0.455 63.850 63.200 0.325 0.000 0.992 34 S HN 0.800 nan 8.310 nan 0.000 0.469 35 W N 3.965 125.218 121.300 -0.078 0.000 2.316 35 W HA 0.547 5.205 4.660 -0.003 0.000 0.311 35 W C -0.302 176.099 176.519 -0.196 0.000 1.217 35 W CA -0.442 56.832 57.345 -0.119 0.000 1.199 35 W CB 0.515 29.948 29.460 -0.045 0.000 1.202 35 W HN 0.396 nan 8.180 nan 0.000 0.528 36 L N 3.784 124.950 121.223 -0.095 0.000 2.301 36 L HA 0.655 4.993 4.340 -0.004 0.000 0.264 36 L C -0.957 175.803 176.870 -0.183 0.000 1.016 36 L CA -1.341 53.312 54.840 -0.312 0.000 0.821 36 L CB 1.584 43.149 42.059 -0.823 0.000 1.346 36 L HN 0.220 nan 8.230 nan 0.000 0.429 37 F N 1.385 121.200 119.950 -0.226 0.000 2.556 37 F HA 0.538 5.063 4.527 -0.003 0.000 0.314 37 F C -0.792 174.969 175.800 -0.066 0.000 1.106 37 F CA -0.290 57.550 58.000 -0.268 0.000 0.911 37 F CB 1.870 40.627 39.000 -0.404 0.000 1.190 37 F HN 0.479 nan 8.300 nan 0.000 0.448 38 Q N 8.457 127.569 119.800 -1.146 0.000 2.274 38 Q HA 0.482 4.820 4.340 -0.004 0.000 0.268 38 Q C -2.869 172.428 176.000 -1.171 0.000 1.015 38 Q CA -2.418 52.867 55.803 -0.865 0.000 0.775 38 Q CB 2.833 31.355 28.738 -0.360 0.000 1.256 38 Q HN 0.392 nan 8.270 nan 0.000 0.442 39 P HA -0.049 nan 4.420 nan 0.000 0.280 39 P C -0.740 176.496 177.300 -0.107 0.000 1.278 39 P CA -0.218 62.634 63.100 -0.412 0.000 0.787 39 P CB 0.621 32.256 31.700 -0.109 0.000 1.163 40 R N -0.518 120.011 120.500 0.049 0.000 2.582 40 R HA 0.419 4.757 4.340 -0.004 0.000 0.271 40 R C 0.608 177.024 176.300 0.193 0.000 1.078 40 R CA 0.918 57.159 56.100 0.235 0.000 1.127 40 R CB -0.458 30.017 30.300 0.291 0.000 1.038 40 R HN 0.863 nan 8.270 nan 0.000 0.500 41 G N 1.194 110.136 108.800 0.235 0.000 2.512 41 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.210 41 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.210 41 G C -0.944 174.012 174.900 0.092 0.000 1.295 41 G CA -0.278 44.904 45.100 0.137 0.000 0.934 41 G HN 0.667 nan 8.290 nan 0.000 0.554 42 T N 0.700 115.287 114.554 0.055 0.000 2.928 42 T HA 0.706 5.053 4.350 -0.004 0.000 0.284 42 T C 1.099 175.811 174.700 0.019 0.000 1.008 42 T CA 1.693 63.809 62.100 0.028 0.000 1.057 42 T CB 1.198 70.077 68.868 0.019 0.000 1.018 42 T HN 2.490 nan 8.240 nan 0.000 0.493 43 A N 0.762 123.585 122.820 0.005 0.000 2.822 43 A HA -0.012 4.306 4.320 -0.004 0.000 0.287 43 A C 0.682 178.266 177.584 0.001 0.000 1.479 43 A CA 0.470 52.507 52.037 0.000 0.000 0.779 43 A CB -2.020 16.983 19.000 0.004 0.000 1.022 43 A HN 1.409 nan 8.150 nan 0.000 0.532 44 A N 0.853 123.672 122.820 -0.002 0.000 2.376 44 A HA 0.527 4.845 4.320 -0.004 0.000 0.298 44 A C 0.766 178.333 177.584 -0.029 0.000 1.271 44 A CA -0.321 51.705 52.037 -0.018 0.000 0.926 44 A CB 0.058 19.045 19.000 -0.022 0.000 1.141 44 A HN 0.574 nan 8.150 nan 0.000 0.539 45 R N 2.989 123.478 120.500 -0.018 0.000 2.442 45 R HA 0.267 4.605 4.340 -0.004 0.000 0.291 45 R C -2.548 173.750 176.300 -0.003 0.000 1.069 45 R CA -1.129 54.972 56.100 0.001 0.000 1.022 45 R CB 0.191 30.501 30.300 0.016 0.000 0.976 45 R HN 0.453 nan 8.270 nan 0.000 0.443 46 P HA 0.208 nan 4.420 nan 0.000 0.279 46 P C -0.825 176.532 177.300 0.096 0.000 1.252 46 P CA -0.345 62.811 63.100 0.093 0.000 0.811 46 P CB 1.087 32.923 31.700 0.227 0.000 1.035 47 T N 1.502 116.120 114.554 0.107 0.000 2.861 47 T HA 0.404 4.752 4.350 -0.004 0.000 0.287 47 T C -0.940 173.836 174.700 0.127 0.000 1.003 47 T CA -0.246 61.933 62.100 0.132 0.000 0.977 47 T CB 0.436 69.401 68.868 0.162 0.000 0.996 47 T HN 0.178 nan 8.240 nan 0.000 0.448 48 F N 4.064 124.017 119.950 0.004 0.000 2.438 48 F HA 0.463 4.988 4.527 -0.003 0.000 0.356 48 F C 0.193 175.978 175.800 -0.024 0.000 1.099 48 F CA -0.791 57.205 58.000 -0.007 0.000 1.185 48 F CB 0.173 39.171 39.000 -0.002 0.000 1.115 48 F HN 0.514 nan 8.300 nan 0.000 0.526 49 L N 4.580 125.347 121.223 -0.760 0.000 2.416 49 L HA 0.315 4.653 4.340 -0.004 0.000 0.188 49 L C -0.168 176.187 176.870 -0.857 0.000 1.145 49 L CA 0.025 54.461 54.840 -0.673 0.000 0.826 49 L CB -0.251 41.612 42.059 -0.326 0.000 1.064 49 L HN 0.432 nan 8.230 nan 0.000 0.490 50 L N -1.710 119.126 121.223 -0.646 0.000 2.376 50 L HA 0.397 4.735 4.340 -0.004 0.000 0.258 50 L C -1.621 175.258 176.870 0.015 0.000 1.013 50 L CA -0.799 53.862 54.840 -0.297 0.000 0.822 50 L CB 2.676 44.711 42.059 -0.041 0.000 1.388 50 L HN -0.064 nan 8.230 nan 0.000 0.413 51 Y N 2.134 122.510 120.300 0.126 0.000 2.331 51 Y HA 0.650 5.198 4.550 -0.003 0.000 0.334 51 Y C -1.441 174.562 175.900 0.170 0.000 0.960 51 Y CA -0.697 57.540 58.100 0.229 0.000 1.130 51 Y CB 1.232 39.883 38.460 0.320 0.000 1.164 51 Y HN 0.342 nan 8.280 nan 0.000 0.458 52 L N 6.906 127.894 121.223 -0.393 0.000 2.313 52 L HA 0.648 4.986 4.340 -0.004 0.000 0.283 52 L C -0.213 176.436 176.870 -0.369 0.000 1.013 52 L CA -0.453 54.282 54.840 -0.175 0.000 0.816 52 L CB 1.546 43.756 42.059 0.251 0.000 1.236 52 L HN 0.807 nan 8.230 nan 0.000 0.419 53 S N 1.005 116.599 115.700 -0.177 0.000 2.841 53 S HA 0.377 4.845 4.470 -0.004 0.000 0.318 53 S C 0.273 174.911 174.600 0.063 0.000 1.127 53 S CA -0.924 57.236 58.200 -0.067 0.000 0.883 53 S CB 1.537 64.743 63.200 0.010 0.000 1.271 53 S HN 0.594 nan 8.310 nan 0.000 0.567 54 Q N 0.298 120.141 119.800 0.072 0.000 2.378 54 Q HA 0.046 4.384 4.340 -0.004 0.000 0.205 54 Q C 0.707 176.738 176.000 0.051 0.000 0.954 54 Q CA 0.531 56.366 55.803 0.052 0.000 0.901 54 Q CB -0.277 28.491 28.738 0.049 0.000 0.981 54 Q HN 0.492 nan 8.270 nan 0.000 0.483 55 N N 1.863 120.605 118.700 0.070 0.000 2.173 55 N HA -0.008 4.730 4.740 -0.004 0.000 0.195 55 N C 0.406 175.956 175.510 0.067 0.000 1.049 55 N CA 0.766 53.860 53.050 0.072 0.000 0.977 55 N CB -0.032 38.514 38.487 0.098 0.000 1.163 55 N HN 0.018 nan 8.380 nan 0.000 0.505 56 K N 0.651 121.102 120.400 0.085 0.000 2.464 56 K HA 0.427 4.745 4.320 -0.004 0.000 0.253 56 K C -2.958 173.704 176.600 0.104 0.000 0.933 56 K CA -1.588 54.747 56.287 0.079 0.000 0.801 56 K CB 2.021 34.563 32.500 0.071 0.000 1.271 56 K HN -0.094 nan 8.250 nan 0.000 0.430 57 P HA 0.028 nan 4.420 nan 0.000 0.265 57 P C -1.257 176.128 177.300 0.141 0.000 1.193 57 P CA -0.144 63.022 63.100 0.110 0.000 0.765 57 P CB 0.463 32.213 31.700 0.084 0.000 0.823 58 K N 2.880 123.410 120.400 0.216 0.000 2.389 58 K HA 0.583 4.900 4.320 -0.004 0.000 0.261 58 K C -0.535 176.190 176.600 0.208 0.000 1.014 58 K CA -0.545 55.882 56.287 0.233 0.000 0.920 58 K CB 1.137 33.835 32.500 0.329 0.000 1.149 58 K HN 0.474 nan 8.250 nan 0.000 0.444 59 A N 2.494 125.380 122.820 0.110 0.000 2.271 59 A HA 0.708 5.026 4.320 -0.004 0.000 0.288 59 A C -0.245 177.383 177.584 0.074 0.000 1.094 59 A CA -0.404 51.646 52.037 0.021 0.000 0.828 59 A CB 0.530 19.520 19.000 -0.016 0.000 1.091 59 A HN 0.728 nan 8.150 nan 0.000 0.493 60 A N 0.719 123.521 122.820 -0.029 0.000 2.354 60 A HA 0.464 4.782 4.320 -0.004 0.000 0.269 60 A C 0.180 177.784 177.584 0.034 0.000 1.109 60 A CA -0.365 51.732 52.037 0.101 0.000 0.800 60 A CB -0.203 18.810 19.000 0.022 0.000 1.045 60 A HN 0.838 nan 8.150 nan 0.000 0.489 61 E N 0.446 120.684 120.200 0.063 0.000 2.529 61 E HA 0.302 4.650 4.350 -0.004 0.000 0.259 61 E C 1.217 177.816 176.600 -0.001 0.000 0.966 61 E CA 1.346 57.763 56.400 0.027 0.000 0.937 61 E CB 0.216 29.935 29.700 0.032 0.000 0.923 61 E HN 1.244 nan 8.360 nan 0.000 0.468 62 G N 2.814 111.607 108.800 -0.012 0.000 2.195 62 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.246 62 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.246 62 G C -0.025 174.841 174.900 -0.056 0.000 0.984 62 G CA 0.010 45.095 45.100 -0.025 0.000 0.633 62 G HN 0.448 nan 8.290 nan 0.000 0.525 63 L N 2.097 123.267 121.223 -0.087 0.000 2.418 63 L HA 0.581 4.919 4.340 -0.004 0.000 0.274 63 L C 0.440 177.274 176.870 -0.059 0.000 1.135 63 L CA -0.418 54.323 54.840 -0.164 0.000 0.870 63 L CB 0.857 42.772 42.059 -0.241 0.000 1.154 63 L HN 0.215 nan 8.230 nan 0.000 0.462 64 D N 2.605 123.010 120.400 0.008 0.000 2.429 64 D HA -0.049 4.588 4.640 -0.004 0.000 0.253 64 D C 1.335 177.719 176.300 0.139 0.000 1.294 64 D CA 0.706 54.761 54.000 0.092 0.000 1.063 64 D CB 0.517 41.401 40.800 0.139 0.000 1.096 64 D HN 0.739 nan 8.370 nan 0.000 0.516 65 T N 0.513 115.107 114.554 0.068 0.000 3.077 65 T HA -0.228 4.119 4.350 -0.004 0.000 0.269 65 T C 1.512 176.242 174.700 0.050 0.000 1.146 65 T CA 0.874 63.012 62.100 0.063 0.000 1.091 65 T CB -0.074 68.814 68.868 0.032 0.000 0.892 65 T HN 0.249 nan 8.240 nan 0.000 0.533 66 Q N 0.903 120.729 119.800 0.043 0.000 2.016 66 Q HA 0.157 4.495 4.340 -0.004 0.000 0.200 66 Q C 2.694 178.683 176.000 -0.020 0.000 0.978 66 Q CA 1.374 57.181 55.803 0.008 0.000 0.833 66 Q CB -0.140 28.599 28.738 0.002 0.000 0.895 66 Q HN 0.494 nan 8.270 nan 0.000 0.427 67 R N -1.056 119.437 120.500 -0.013 0.000 2.080 67 R HA 0.104 4.442 4.340 -0.004 0.000 0.222 67 R C -0.112 176.022 176.300 -0.276 0.000 1.107 67 R CA 0.357 56.356 56.100 -0.168 0.000 0.980 67 R CB 0.158 30.305 30.300 -0.255 0.000 0.879 67 R HN 0.153 nan 8.270 nan 0.000 0.439 68 F N 0.981 120.861 119.950 -0.118 0.000 2.408 68 F HA 0.226 4.751 4.527 -0.003 0.000 0.344 68 F C 0.421 176.147 175.800 -0.123 0.000 1.112 68 F CA -0.553 57.360 58.000 -0.146 0.000 1.096 68 F CB 1.608 40.520 39.000 -0.148 0.000 1.129 68 F HN -0.098 nan 8.300 nan 0.000 0.486 69 S N 0.997 116.705 115.700 0.014 0.000 2.556 69 S HA 0.950 5.418 4.470 -0.004 0.000 0.271 69 S C -0.712 173.863 174.600 -0.042 0.000 1.135 69 S CA -0.854 57.340 58.200 -0.010 0.000 0.858 69 S CB 1.814 64.994 63.200 -0.033 0.000 1.114 69 S HN 0.969 nan 8.310 nan 0.000 0.468 70 G N 0.432 109.232 108.800 -0.001 0.000 2.619 70 G HA2 0.788 4.746 3.960 -0.004 0.000 0.296 70 G HA3 0.788 4.746 3.960 -0.004 0.000 0.296 70 G C -1.735 173.202 174.900 0.061 0.000 1.334 70 G CA -1.098 44.018 45.100 0.027 0.000 0.934 70 G HN 0.989 nan 8.290 nan 0.000 0.476 71 K N -0.160 120.297 120.400 0.095 0.000 2.542 71 K HA 0.635 4.953 4.320 -0.004 0.000 0.259 71 K C -1.118 175.528 176.600 0.075 0.000 0.932 71 K CA -1.080 55.248 56.287 0.069 0.000 0.820 71 K CB 2.703 35.217 32.500 0.023 0.000 1.345 71 K HN 0.587 nan 8.250 nan 0.000 0.432 72 R N 3.249 123.752 120.500 0.006 0.000 2.346 72 R HA 0.450 4.788 4.340 -0.004 0.000 0.311 72 R C -1.204 174.975 176.300 -0.201 0.000 0.983 72 R CA -0.653 55.332 56.100 -0.191 0.000 0.880 72 R CB 0.884 31.079 30.300 -0.174 0.000 1.100 72 R HN 0.771 nan 8.270 nan 0.000 0.453 73 L N 6.224 127.276 121.223 -0.285 0.000 2.490 73 L HA 0.357 4.695 4.340 -0.004 0.000 0.256 73 L C 0.593 177.334 176.870 -0.215 0.000 1.089 73 L CA -0.096 54.638 54.840 -0.178 0.000 0.916 73 L CB 1.460 43.460 42.059 -0.100 0.000 1.188 73 L HN 1.175 nan 8.230 nan 0.000 0.476 74 G N 1.930 110.606 108.800 -0.206 0.000 2.536 74 G HA2 -0.304 3.654 3.960 -0.004 0.000 0.277 74 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.277 74 G C 0.336 175.081 174.900 -0.259 0.000 1.155 74 G CA 0.417 45.416 45.100 -0.168 0.000 0.960 74 G HN 0.519 nan 8.290 nan 0.000 0.544 75 D N 1.401 121.692 120.400 -0.182 0.000 2.363 75 D HA 0.309 4.947 4.640 -0.004 0.000 0.214 75 D C 0.544 176.765 176.300 -0.131 0.000 1.093 75 D CA 0.807 54.733 54.000 -0.123 0.000 0.837 75 D CB 0.385 41.185 40.800 0.000 0.000 0.948 75 D HN 0.288 nan 8.370 nan 0.000 0.507 76 T N 0.877 115.276 114.554 -0.258 0.000 2.756 76 T HA 0.364 4.711 4.350 -0.004 0.000 0.290 76 T C -0.277 174.286 174.700 -0.228 0.000 0.985 76 T CA -0.421 61.627 62.100 -0.088 0.000 0.955 76 T CB 0.536 69.403 68.868 -0.000 0.000 0.930 76 T HN -0.203 nan 8.240 nan 0.000 0.451 77 F N 2.237 122.287 119.950 0.167 0.000 2.421 77 F HA 0.609 5.134 4.527 -0.003 0.000 0.337 77 F C 0.169 176.208 175.800 0.398 0.000 1.105 77 F CA -1.027 57.120 58.000 0.246 0.000 1.049 77 F CB 1.272 40.409 39.000 0.228 0.000 1.139 77 F HN 0.164 nan 8.300 nan 0.000 0.479 78 V N 4.341 124.514 119.914 0.432 0.000 2.555 78 V HA 0.504 4.622 4.120 -0.004 0.000 0.302 78 V C -0.943 175.157 176.094 0.010 0.000 1.038 78 V CA -0.799 61.644 62.300 0.238 0.000 0.887 78 V CB 1.912 33.786 31.823 0.086 0.000 0.991 78 V HN 0.544 nan 8.190 nan 0.000 0.434 79 L N 4.063 125.057 121.223 -0.382 0.000 2.349 79 L HA 0.775 5.113 4.340 -0.004 0.000 0.278 79 L C -0.152 176.408 176.870 -0.516 0.000 0.996 79 L CA 0.419 54.825 54.840 -0.723 0.000 0.825 79 L CB 2.007 43.026 42.059 -1.732 0.000 1.243 79 L HN 0.739 nan 8.230 nan 0.000 0.412 80 T N 6.220 120.553 114.554 -0.368 0.000 2.786 80 T HA 0.564 4.912 4.350 -0.004 0.000 0.283 80 T C -1.136 173.327 174.700 -0.395 0.000 0.992 80 T CA -0.220 61.676 62.100 -0.340 0.000 0.954 80 T CB 1.105 69.844 68.868 -0.215 0.000 0.934 80 T HN 0.513 nan 8.240 nan 0.000 0.440 81 L N 4.465 125.386 121.223 -0.504 0.000 2.325 81 L HA 0.622 4.960 4.340 -0.004 0.000 0.281 81 L C -0.341 176.263 176.870 -0.443 0.000 1.004 81 L CA -0.507 53.961 54.840 -0.620 0.000 0.823 81 L CB 0.887 42.495 42.059 -0.753 0.000 1.236 81 L HN 0.489 nan 8.230 nan 0.000 0.415 82 R N 3.481 123.752 120.500 -0.381 0.000 2.404 82 R HA 0.315 4.653 4.340 -0.004 0.000 0.291 82 R C -0.516 175.671 176.300 -0.188 0.000 1.025 82 R CA -0.682 55.277 56.100 -0.234 0.000 0.991 82 R CB 0.616 30.808 30.300 -0.180 0.000 1.053 82 R HN 0.777 nan 8.270 nan 0.000 0.479 83 D N 2.378 122.715 120.400 -0.105 0.000 3.205 83 D HA -0.233 4.405 4.640 -0.004 0.000 0.227 83 D C -1.004 175.266 176.300 -0.049 0.000 1.171 83 D CA 0.473 54.438 54.000 -0.059 0.000 0.929 83 D CB -0.267 40.488 40.800 -0.074 0.000 0.900 83 D HN 0.306 nan 8.370 nan 0.000 0.404 84 F N 2.718 122.564 119.950 -0.173 0.000 2.572 84 F HA 0.277 4.802 4.527 -0.004 0.000 0.370 84 F C 0.743 176.476 175.800 -0.112 0.000 1.103 84 F CA 0.351 58.241 58.000 -0.184 0.000 1.286 84 F CB 0.495 39.398 39.000 -0.163 0.000 1.105 84 F HN 0.187 nan 8.300 nan 0.000 0.583 85 R N 3.769 123.769 120.500 -0.832 0.000 2.867 85 R HA 0.175 4.513 4.340 -0.004 0.000 0.268 85 R C 0.825 176.604 176.300 -0.869 0.000 1.014 85 R CA -0.806 54.889 56.100 -0.676 0.000 0.946 85 R CB 1.645 31.743 30.300 -0.336 0.000 1.208 85 R HN 0.787 nan 8.270 nan 0.000 0.477 86 Q N 0.852 120.360 119.800 -0.487 0.000 2.152 86 Q HA -0.236 4.101 4.340 -0.004 0.000 0.206 86 Q C 0.472 176.333 176.000 -0.231 0.000 0.985 86 Q CA 1.961 57.578 55.803 -0.310 0.000 0.863 86 Q CB 0.202 28.855 28.738 -0.141 0.000 0.904 86 Q HN 0.462 nan 8.270 nan 0.000 0.422 87 E N -0.169 119.908 120.200 -0.206 0.000 2.515 87 E HA -0.096 4.252 4.350 -0.004 0.000 0.201 87 E C 0.568 177.092 176.600 -0.128 0.000 1.071 87 E CA 0.817 57.147 56.400 -0.117 0.000 0.880 87 E CB 0.040 29.684 29.700 -0.094 0.000 0.828 87 E HN 0.469 nan 8.360 nan 0.000 0.540 88 N N -0.033 118.533 118.700 -0.224 0.000 2.254 88 N HA 0.025 4.763 4.740 -0.004 0.000 0.190 88 N C -0.357 175.247 175.510 0.157 0.000 1.107 88 N CA -0.142 52.844 53.050 -0.107 0.000 0.869 88 N CB 0.501 38.951 38.487 -0.062 0.000 0.983 88 N HN 0.089 nan 8.380 nan 0.000 0.487 89 E N 0.627 120.853 120.200 0.043 0.000 2.452 89 E HA 0.278 4.625 4.350 -0.004 0.000 0.261 89 E C 0.511 176.993 176.600 -0.196 0.000 0.987 89 E CA 0.225 56.585 56.400 -0.067 0.000 0.926 89 E CB 0.671 30.336 29.700 -0.058 0.000 0.934 89 E HN 0.342 nan 8.360 nan 0.000 0.452 90 G N 1.919 110.272 108.800 -0.745 0.000 2.356 90 G HA2 0.049 4.007 3.960 -0.004 0.000 0.266 90 G HA3 0.049 4.007 3.960 -0.004 0.000 0.266 90 G C -1.979 172.466 174.900 -0.759 0.000 1.312 90 G CA -1.003 43.685 45.100 -0.687 0.000 0.922 90 G HN 0.363 nan 8.290 nan 0.000 0.480 91 Y N -0.318 119.770 120.300 -0.354 0.000 2.377 91 Y HA 0.738 5.286 4.550 -0.003 0.000 0.339 91 Y C -0.652 175.107 175.900 -0.235 0.000 1.011 91 Y CA -0.631 57.299 58.100 -0.283 0.000 1.093 91 Y CB 1.962 39.876 38.460 -0.910 0.000 1.201 91 Y HN 0.490 nan 8.280 nan 0.000 0.455 92 Y N 4.070 124.582 120.300 0.353 0.000 2.364 92 Y HA 0.597 5.145 4.550 -0.003 0.000 0.340 92 Y C -0.575 175.774 175.900 0.749 0.000 0.975 92 Y CA -1.444 56.976 58.100 0.533 0.000 1.089 92 Y CB 1.234 39.925 38.460 0.387 0.000 1.192 92 Y HN 0.500 nan 8.280 nan 0.000 0.454 93 F N -0.661 119.585 119.950 0.494 0.000 2.745 93 F HA 0.853 5.377 4.527 -0.005 0.000 0.316 93 F C -1.346 174.407 175.800 -0.078 0.000 1.155 93 F CA -1.994 56.159 58.000 0.255 0.000 0.937 93 F CB 0.346 39.587 39.000 0.401 0.000 1.361 93 F HN 0.384 nan 8.300 nan 0.000 0.472 94 c N 0.618 118.989 118.600 -0.381 0.000 2.486 94 c HA 0.885 5.453 4.570 -0.004 0.000 0.348 94 c C -0.110 173.651 174.090 -0.549 0.000 1.203 94 c CA -0.426 55.477 56.329 -0.709 0.000 1.911 94 c CB 1.511 43.421 42.510 -1.000 0.000 2.340 94 c HN 0.915 nan 8.230 nan 0.000 0.511 95 S N 0.508 115.943 115.700 -0.442 0.000 2.549 95 S HA 0.903 5.371 4.470 -0.004 0.000 0.280 95 S C -1.033 173.496 174.600 -0.117 0.000 1.109 95 S CA 0.010 58.012 58.200 -0.329 0.000 0.905 95 S CB 1.571 64.610 63.200 -0.269 0.000 1.081 95 S HN 1.526 nan 8.310 nan 0.000 0.477 96 A N 2.930 125.794 122.820 0.074 0.000 2.612 96 A HA 0.751 5.069 4.320 -0.004 0.000 0.293 96 A C -1.835 175.834 177.584 0.142 0.000 1.075 96 A CA -0.717 51.405 52.037 0.141 0.000 0.680 96 A CB 0.913 20.056 19.000 0.238 0.000 1.279 96 A HN 0.814 nan 8.150 nan 0.000 0.411 97 L N 0.414 121.697 121.223 0.101 0.000 2.322 97 L HA 0.842 5.180 4.340 -0.004 0.000 0.269 97 L C 0.281 177.221 176.870 0.117 0.000 1.012 97 L CA -0.754 54.149 54.840 0.105 0.000 0.815 97 L CB 2.179 44.263 42.059 0.042 0.000 1.295 97 L HN 0.660 nan 8.230 nan 0.000 0.438 98 S N 1.763 117.554 115.700 0.151 0.000 2.461 98 S HA 0.289 4.757 4.470 -0.004 0.000 0.216 98 S C -0.658 173.998 174.600 0.094 0.000 1.201 98 S CA -0.547 57.723 58.200 0.116 0.000 1.171 98 S CB -0.197 63.087 63.200 0.141 0.000 1.169 98 S HN 0.720 nan 8.310 nan 0.000 0.456 99 N N 2.621 121.352 118.700 0.050 0.000 2.696 99 N HA -0.158 4.580 4.740 -0.004 0.000 0.256 99 N C 0.475 175.996 175.510 0.019 0.000 1.031 99 N CA 1.256 54.324 53.050 0.030 0.000 0.730 99 N CB -1.536 36.968 38.487 0.028 0.000 0.894 99 N HN 0.772 nan 8.380 nan 0.000 0.544 100 S N -2.340 113.364 115.700 0.008 0.000 2.450 100 S HA -0.247 4.221 4.470 -0.004 0.000 0.248 100 S C 0.495 175.072 174.600 -0.039 0.000 1.240 100 S CA 1.215 59.405 58.200 -0.016 0.000 1.532 100 S CB -0.846 62.343 63.200 -0.018 0.000 1.941 100 S HN 0.582 nan 8.310 nan 0.000 0.623 101 I N 1.902 122.453 120.570 -0.031 0.000 2.416 101 I HA 0.312 4.479 4.170 -0.004 0.000 0.288 101 I C 0.322 176.317 176.117 -0.205 0.000 1.051 101 I CA 0.279 61.499 61.300 -0.133 0.000 1.375 101 I CB 1.026 38.952 38.000 -0.125 0.000 1.407 101 I HN 0.322 nan 8.210 nan 0.000 0.516 102 M N 7.041 126.448 119.600 -0.322 0.000 2.300 102 M HA 0.430 4.908 4.480 -0.004 0.000 0.348 102 M C -1.710 174.247 176.300 -0.573 0.000 1.151 102 M CA -0.188 54.909 55.300 -0.338 0.000 1.046 102 M CB 1.101 33.515 32.600 -0.310 0.000 1.647 102 M HN 0.359 nan 8.290 nan 0.000 0.451 103 Y N 3.314 123.488 120.300 -0.210 0.000 2.485 103 Y HA 0.610 5.160 4.550 -0.001 0.000 0.345 103 Y C -1.259 174.524 175.900 -0.196 0.000 0.998 103 Y CA -0.506 57.572 58.100 -0.037 0.000 1.059 103 Y CB 1.639 40.217 38.460 0.197 0.000 1.234 103 Y HN 0.532 nan 8.280 nan 0.000 0.461 104 F N 0.589 120.698 119.950 0.265 0.000 2.532 104 F HA 0.573 5.097 4.527 -0.006 0.000 0.321 104 F C 0.358 176.070 175.800 -0.146 0.000 1.089 104 F CA -0.928 57.071 58.000 -0.002 0.000 0.926 104 F CB 1.951 40.992 39.000 0.068 0.000 1.168 104 F HN 0.475 nan 8.300 nan 0.000 0.459 105 S N 0.707 116.211 115.700 -0.327 0.000 2.671 105 S HA 0.429 4.897 4.470 -0.004 0.000 0.272 105 S C -0.234 174.324 174.600 -0.071 0.000 1.174 105 S CA -0.836 57.235 58.200 -0.214 0.000 1.004 105 S CB 0.512 63.474 63.200 -0.398 0.000 1.077 105 S HN 0.544 nan 8.310 nan 0.000 0.553 106 H N -0.453 118.673 119.070 0.093 0.000 2.671 106 H HA 0.312 4.866 4.556 -0.003 0.000 0.372 106 H C -0.340 175.120 175.328 0.220 0.000 1.227 106 H CA 0.002 56.068 56.048 0.030 0.000 1.426 106 H CB 0.111 29.917 29.762 0.074 0.000 1.480 106 H HN 0.427 nan 8.280 nan 0.000 0.611 107 F N 0.253 120.321 119.950 0.197 0.000 2.418 107 F HA 0.083 4.608 4.527 -0.004 0.000 0.341 107 F C 0.522 176.553 175.800 0.385 0.000 1.120 107 F CA -0.647 57.503 58.000 0.250 0.000 1.232 107 F CB 0.513 39.572 39.000 0.098 0.000 1.175 107 F HN 0.048 nan 8.300 nan 0.000 0.569 108 V N 4.685 125.009 119.914 0.684 0.000 2.328 108 V HA 0.289 4.407 4.120 -0.004 0.000 0.278 108 V C -2.293 174.156 176.094 0.593 0.000 1.021 108 V CA -2.009 60.632 62.300 0.568 0.000 0.838 108 V CB 1.252 33.388 31.823 0.522 0.000 0.999 108 V HN 0.510 nan 8.190 nan 0.000 0.447 109 P HA 0.223 nan 4.420 nan 0.000 0.271 109 P C -0.698 176.904 177.300 0.502 0.000 1.220 109 P CA 0.031 63.505 63.100 0.624 0.000 0.768 109 P CB 0.843 32.941 31.700 0.664 0.000 0.848 110 V N 5.152 125.190 119.914 0.206 0.000 2.380 110 V HA 0.421 4.539 4.120 -0.004 0.000 0.272 110 V C -0.544 175.458 176.094 -0.154 0.000 1.011 110 V CA -0.143 62.187 62.300 0.051 0.000 0.826 110 V CB -0.384 31.276 31.823 -0.271 0.000 1.040 110 V HN 0.418 nan 8.190 nan 0.000 0.441 111 F N 2.545 122.669 119.950 0.289 0.000 2.640 111 F HA 0.687 5.212 4.527 -0.004 0.000 0.324 111 F C 0.071 176.080 175.800 0.347 0.000 1.077 111 F CA -0.982 57.206 58.000 0.312 0.000 0.965 111 F CB 1.764 40.869 39.000 0.175 0.000 1.351 111 F HN 0.143 nan 8.300 nan 0.000 0.487 112 L N 1.450 123.000 121.223 0.543 0.000 2.416 112 L HA 0.483 4.820 4.340 -0.004 0.000 0.262 112 L C -2.296 174.728 176.870 0.256 0.000 1.093 112 L CA -1.837 53.237 54.840 0.391 0.000 0.801 112 L CB 0.521 42.763 42.059 0.306 0.000 1.191 112 L HN 0.286 nan 8.230 nan 0.000 0.459 113 P HA 0.035 nan 4.420 nan 0.000 0.266 113 P C -0.468 176.888 177.300 0.093 0.000 1.195 113 P CA -0.091 63.068 63.100 0.099 0.000 0.768 113 P CB 0.542 32.279 31.700 0.063 0.000 0.838 114 A N 0.000 122.858 122.820 0.063 0.000 2.254 114 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 114 A CA 0.000 52.064 52.037 0.045 0.000 0.836 114 A CB 0.000 19.010 19.000 0.017 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486