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 1neu_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVVYTDREVY GAVGSQVTLH cSFWSSEWVS DDISFTWRYQ PEGGRDAISI DATA SEQUENCE FHYAKGQPYI DEVGTFKERI QWVGDPSWKD GSIVIHNLDY SDNGTFTcDV DATA SEQUENCE KNXXXXVGKT SQVTLYVFE 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.139 176.117 0.036 0.000 1.063 1 I CA 0.000 61.312 61.300 0.020 0.000 1.566 1 I CB 0.000 38.023 38.000 0.039 0.000 1.214 2 V N 2.690 122.635 119.914 0.051 0.000 2.932 2 V HA 0.617 4.737 4.120 0.001 0.000 0.307 2 V C -1.390 174.597 176.094 -0.179 0.000 1.147 2 V CA -0.394 61.850 62.300 -0.092 0.000 0.951 2 V CB 2.310 34.040 31.823 -0.154 0.000 1.031 2 V HN -0.036 nan 8.190 nan 0.000 0.426 3 V N 6.919 126.699 119.914 -0.224 0.000 2.459 3 V HA 0.583 4.704 4.120 0.001 0.000 0.295 3 V C -1.139 174.830 176.094 -0.209 0.000 1.029 3 V CA -0.576 61.649 62.300 -0.125 0.000 0.874 3 V CB 1.642 33.440 31.823 -0.042 0.000 0.985 3 V HN 0.810 nan 8.190 nan 0.000 0.438 4 Y N 2.377 122.793 120.300 0.194 0.000 2.377 4 Y HA 0.745 5.296 4.550 0.001 0.000 0.339 4 Y C 0.646 176.694 175.900 0.247 0.000 1.011 4 Y CA -0.665 57.558 58.100 0.205 0.000 1.093 4 Y CB 2.257 40.867 38.460 0.250 0.000 1.201 4 Y HN 0.780 nan 8.280 nan 0.000 0.455 5 T N -1.750 113.041 114.554 0.395 0.000 2.816 5 T HA 0.431 4.781 4.350 0.001 0.000 0.299 5 T C -1.110 173.744 174.700 0.257 0.000 1.230 5 T CA -1.186 61.126 62.100 0.353 0.000 1.007 5 T CB 1.986 71.017 68.868 0.272 0.000 1.289 5 T HN 0.297 nan 8.240 nan 0.000 0.508 6 D N 0.028 120.546 120.400 0.196 0.000 2.329 6 D HA 0.317 4.958 4.640 0.001 0.000 0.246 6 D C 1.130 177.492 176.300 0.104 0.000 1.111 6 D CA -0.586 53.473 54.000 0.098 0.000 0.941 6 D CB 1.669 42.493 40.800 0.040 0.000 1.169 6 D HN 0.636 nan 8.370 nan 0.000 0.441 7 R N 0.162 120.705 120.500 0.071 0.000 2.062 7 R HA -0.015 4.325 4.340 0.001 0.000 0.226 7 R C 0.034 176.385 176.300 0.085 0.000 1.125 7 R CA 1.021 57.172 56.100 0.085 0.000 0.966 7 R CB 0.433 30.778 30.300 0.075 0.000 0.861 7 R HN 0.505 nan 8.270 nan 0.000 0.433 8 E N -0.372 119.849 120.200 0.036 0.000 2.383 8 E HA 0.337 4.688 4.350 0.001 0.000 0.275 8 E C -1.658 174.877 176.600 -0.107 0.000 0.918 8 E CA -0.924 55.492 56.400 0.027 0.000 0.764 8 E CB 2.747 32.510 29.700 0.105 0.000 1.252 8 E HN 0.053 nan 8.360 nan 0.000 0.449 9 V N -1.226 118.641 119.914 -0.078 0.000 2.841 9 V HA 0.581 4.701 4.120 0.001 0.000 0.310 9 V C -1.595 174.559 176.094 0.100 0.000 1.090 9 V CA -0.851 61.389 62.300 -0.102 0.000 0.930 9 V CB 1.063 32.854 31.823 -0.054 0.000 1.014 9 V HN 0.545 nan 8.190 nan 0.000 0.425 10 Y N 2.071 122.506 120.300 0.225 0.000 2.377 10 Y HA 0.935 5.485 4.550 0.001 0.000 0.339 10 Y C 0.747 176.785 175.900 0.230 0.000 1.011 10 Y CA -0.657 57.662 58.100 0.365 0.000 1.093 10 Y CB 2.321 41.029 38.460 0.414 0.000 1.201 10 Y HN 1.139 nan 8.280 nan 0.000 0.455 11 G N 0.356 109.404 108.800 0.414 0.000 2.612 11 G HA2 0.698 4.659 3.960 0.001 0.000 0.298 11 G HA3 0.698 4.659 3.960 0.001 0.000 0.298 11 G C -1.571 173.453 174.900 0.206 0.000 1.336 11 G CA -0.921 44.308 45.100 0.214 0.000 0.953 11 G HN 0.782 nan 8.290 nan 0.000 0.482 12 A N 0.399 123.286 122.820 0.112 0.000 2.303 12 A HA 0.711 5.031 4.320 0.001 0.000 0.317 12 A C 0.380 177.943 177.584 -0.035 0.000 1.149 12 A CA -0.436 51.639 52.037 0.063 0.000 0.822 12 A CB 1.109 20.140 19.000 0.051 0.000 1.131 12 A HN 1.038 nan 8.150 nan 0.000 0.493 13 V N 1.513 121.346 119.914 -0.135 0.000 2.763 13 V HA 0.368 4.488 4.120 0.001 0.000 0.306 13 V C 1.684 177.720 176.094 -0.097 0.000 1.059 13 V CA 1.836 64.007 62.300 -0.216 0.000 1.138 13 V CB 0.539 32.096 31.823 -0.443 0.000 0.940 13 V HN 1.975 nan 8.190 nan 0.000 0.489 14 G N 3.284 112.043 108.800 -0.069 0.000 2.168 14 G HA2 -0.263 3.697 3.960 0.001 0.000 0.263 14 G HA3 -0.263 3.697 3.960 0.001 0.000 0.263 14 G C 0.391 175.285 174.900 -0.010 0.000 0.977 14 G CA 0.585 45.669 45.100 -0.027 0.000 0.659 14 G HN 0.979 nan 8.290 nan 0.000 0.533 15 S N -0.859 114.831 115.700 -0.016 0.000 2.776 15 S HA 0.799 5.270 4.470 0.001 0.000 0.306 15 S C 0.134 174.718 174.600 -0.027 0.000 1.114 15 S CA 0.467 58.660 58.200 -0.012 0.000 0.973 15 S CB 1.226 64.420 63.200 -0.010 0.000 1.250 15 S HN 0.989 nan 8.310 nan 0.000 0.549 16 Q N -0.113 119.650 119.800 -0.061 0.000 2.458 16 Q HA 0.841 5.182 4.340 0.001 0.000 0.282 16 Q C -1.584 174.313 176.000 -0.171 0.000 1.106 16 Q CA -0.911 54.798 55.803 -0.156 0.000 0.814 16 Q CB 1.888 30.477 28.738 -0.248 0.000 1.425 16 Q HN 0.445 nan 8.270 nan 0.000 0.437 17 V N 0.728 120.491 119.914 -0.253 0.000 2.932 17 V HA 0.576 4.697 4.120 0.001 0.000 0.307 17 V C -1.206 174.698 176.094 -0.318 0.000 1.147 17 V CA -0.037 62.126 62.300 -0.228 0.000 0.951 17 V CB 2.463 34.180 31.823 -0.176 0.000 1.031 17 V HN 1.011 nan 8.190 nan 0.000 0.426 18 T N 6.444 120.841 114.554 -0.263 0.000 2.795 18 T HA 0.616 4.966 4.350 0.001 0.000 0.282 18 T C -0.596 173.939 174.700 -0.276 0.000 0.980 18 T CA -0.491 61.433 62.100 -0.293 0.000 1.012 18 T CB 0.726 69.453 68.868 -0.235 0.000 0.936 18 T HN 0.594 nan 8.240 nan 0.000 0.457 19 L N 5.134 126.122 121.223 -0.391 0.000 2.270 19 L HA 0.349 4.689 4.340 0.001 0.000 0.286 19 L C 0.419 177.246 176.870 -0.072 0.000 1.059 19 L CA -1.025 53.600 54.840 -0.358 0.000 0.839 19 L CB 0.210 41.735 42.059 -0.890 0.000 1.221 19 L HN 0.797 nan 8.230 nan 0.000 0.431 20 H N 3.000 122.076 119.070 0.009 0.000 2.652 20 H HA 0.336 4.893 4.556 0.001 0.000 0.349 20 H C -0.793 174.696 175.328 0.268 0.000 1.099 20 H CA 0.058 56.161 56.048 0.092 0.000 1.417 20 H CB 1.184 30.968 29.762 0.037 0.000 1.457 20 H HN 0.637 nan 8.280 nan 0.000 0.568 21 c N 5.405 123.698 118.600 -0.511 0.000 2.811 21 c HA 0.672 5.243 4.570 0.001 0.000 0.352 21 c C -1.325 172.496 174.090 -0.449 0.000 1.098 21 c CA 0.318 56.463 56.329 -0.307 0.000 1.295 21 c CB -0.270 42.179 42.510 -0.102 0.000 1.758 21 c HN 1.028 nan 8.230 nan 0.000 0.488 22 S N 3.770 119.428 115.700 -0.070 0.000 2.588 22 S HA 0.908 5.378 4.470 0.001 0.000 0.269 22 S C -1.073 173.804 174.600 0.462 0.000 1.157 22 S CA -0.643 57.683 58.200 0.210 0.000 0.824 22 S CB 1.507 64.838 63.200 0.219 0.000 1.126 22 S HN 1.743 nan 8.310 nan 0.000 0.464 23 F N -1.134 118.991 119.950 0.292 0.000 2.599 23 F HA 0.950 5.478 4.527 0.001 0.000 0.311 23 F C -1.388 174.594 175.800 0.303 0.000 1.076 23 F CA -1.110 57.017 58.000 0.211 0.000 0.937 23 F CB 0.916 39.967 39.000 0.085 0.000 1.282 23 F HN 0.889 nan 8.300 nan 0.000 0.460 24 W N 2.180 123.570 121.300 0.149 0.000 3.033 24 W HA 0.719 5.380 4.660 0.001 0.000 0.336 24 W C -1.772 174.809 176.519 0.103 0.000 1.173 24 W CA -0.819 56.557 57.345 0.051 0.000 1.185 24 W CB 2.307 31.859 29.460 0.154 0.000 1.425 24 W HN 0.834 nan 8.180 nan 0.000 0.536 25 S N 1.670 116.756 115.700 -1.024 0.000 2.540 25 S HA 0.328 4.798 4.470 0.001 0.000 0.275 25 S C 0.557 174.178 174.600 -1.631 0.000 1.123 25 S CA 0.014 57.617 58.200 -0.994 0.000 0.907 25 S CB 1.479 64.424 63.200 -0.425 0.000 1.081 25 S HN 0.710 nan 8.310 nan 0.000 0.476 26 S N 1.688 116.683 115.700 -1.175 0.000 2.481 26 S HA 0.103 4.574 4.470 0.001 0.000 0.231 26 S C 0.586 175.005 174.600 -0.302 0.000 0.996 26 S CA 0.208 58.010 58.200 -0.663 0.000 0.942 26 S CB -0.162 62.944 63.200 -0.156 0.000 0.768 26 S HN 0.594 nan 8.310 nan 0.000 0.520 27 E N -0.215 119.826 120.200 -0.264 0.000 2.232 27 E HA 0.403 4.754 4.350 0.001 0.000 0.264 27 E C -1.053 175.512 176.600 -0.059 0.000 0.973 27 E CA -1.168 55.179 56.400 -0.089 0.000 0.849 27 E CB 0.765 30.446 29.700 -0.031 0.000 1.198 27 E HN 0.563 nan 8.360 nan 0.000 0.407 28 W N 1.176 122.415 121.300 -0.102 0.000 2.223 28 W HA 0.351 5.011 4.660 0.001 0.000 0.334 28 W C -0.815 175.671 176.519 -0.056 0.000 1.334 28 W CA 0.232 57.531 57.345 -0.077 0.000 1.246 28 W CB 0.320 29.751 29.460 -0.047 0.000 1.184 28 W HN 0.316 nan 8.180 nan 0.000 0.563 29 V N 6.592 125.912 119.914 -0.990 0.000 2.733 29 V HA 0.222 4.343 4.120 0.001 0.000 0.306 29 V C 0.179 175.443 176.094 -1.382 0.000 1.084 29 V CA -0.949 60.823 62.300 -0.879 0.000 0.905 29 V CB 1.437 33.071 31.823 -0.316 0.000 1.010 29 V HN 0.675 nan 8.190 nan 0.000 0.424 30 S N 1.863 116.829 115.700 -1.224 0.000 2.596 30 S HA 0.113 4.584 4.470 0.001 0.000 0.260 30 S C 0.695 175.142 174.600 -0.256 0.000 1.336 30 S CA 0.303 58.078 58.200 -0.708 0.000 0.993 30 S CB 0.689 63.792 63.200 -0.161 0.000 0.923 30 S HN 0.933 nan 8.310 nan 0.000 0.567 31 D N -1.067 119.302 120.400 -0.052 0.000 2.319 31 D HA 0.027 4.667 4.640 0.001 0.000 0.230 31 D C -0.114 176.237 176.300 0.085 0.000 1.094 31 D CA -0.158 53.879 54.000 0.062 0.000 0.856 31 D CB -0.492 40.388 40.800 0.132 0.000 0.915 31 D HN 0.506 nan 8.370 nan 0.000 0.517 32 D N 1.350 121.768 120.400 0.030 0.000 2.619 32 D HA 0.134 4.774 4.640 0.001 0.000 0.224 32 D C 0.100 176.383 176.300 -0.029 0.000 1.133 32 D CA -0.437 53.578 54.000 0.025 0.000 1.017 32 D CB -0.469 40.343 40.800 0.019 0.000 1.077 32 D HN 0.447 nan 8.370 nan 0.000 0.503 33 I N -1.257 119.300 120.570 -0.023 0.000 2.785 33 I HA 0.639 4.809 4.170 0.001 0.000 0.302 33 I C -0.664 175.345 176.117 -0.180 0.000 1.069 33 I CA -0.970 60.227 61.300 -0.173 0.000 1.045 33 I CB 2.245 40.095 38.000 -0.250 0.000 1.236 33 I HN 0.057 nan 8.210 nan 0.000 0.429 34 S N 3.013 118.517 115.700 -0.327 0.000 2.536 34 S HA 0.783 5.254 4.470 0.001 0.000 0.298 34 S C -1.198 173.138 174.600 -0.442 0.000 1.083 34 S CA -0.550 57.494 58.200 -0.260 0.000 0.995 34 S CB 1.641 64.743 63.200 -0.165 0.000 1.058 34 S HN 0.512 nan 8.310 nan 0.000 0.488 35 F N 0.584 120.520 119.950 -0.023 0.000 2.507 35 F HA 0.600 5.127 4.527 0.001 0.000 0.325 35 F C 0.298 176.138 175.800 0.066 0.000 1.116 35 F CA -0.378 57.639 58.000 0.027 0.000 0.930 35 F CB 2.697 41.808 39.000 0.185 0.000 1.146 35 F HN 0.595 nan 8.300 nan 0.000 0.447 36 T N 1.879 116.582 114.554 0.248 0.000 2.879 36 T HA 0.291 4.641 4.350 0.001 0.000 0.290 36 T C -1.393 173.463 174.700 0.261 0.000 0.993 36 T CA -0.640 61.659 62.100 0.332 0.000 0.975 36 T CB 0.724 69.770 68.868 0.297 0.000 0.981 36 T HN 0.421 nan 8.240 nan 0.000 0.439 37 W N 2.737 124.271 121.300 0.390 0.000 2.429 37 W HA 0.591 5.252 4.660 0.001 0.000 0.314 37 W C 0.566 177.267 176.519 0.303 0.000 1.062 37 W CA -0.878 56.672 57.345 0.342 0.000 1.211 37 W CB 1.130 30.802 29.460 0.355 0.000 1.305 37 W HN 0.294 nan 8.180 nan 0.000 0.476 38 R N 2.264 123.089 120.500 0.541 0.000 2.711 38 R HA 0.460 4.801 4.340 0.001 0.000 0.284 38 R C -1.589 174.934 176.300 0.371 0.000 0.968 38 R CA -1.241 55.086 56.100 0.377 0.000 0.924 38 R CB 2.348 32.781 30.300 0.222 0.000 1.162 38 R HN 0.456 nan 8.270 nan 0.000 0.465 39 Y N 1.304 121.660 120.300 0.093 0.000 2.376 39 Y HA 0.261 4.811 4.550 0.001 0.000 0.340 39 Y C -1.093 174.743 175.900 -0.106 0.000 0.965 39 Y CA -0.651 57.355 58.100 -0.157 0.000 1.078 39 Y CB 1.862 40.241 38.460 -0.136 0.000 1.193 39 Y HN 0.474 nan 8.280 nan 0.000 0.452 40 Q N 9.144 128.448 119.800 -0.826 0.000 2.320 40 Q HA 0.459 4.799 4.340 0.001 0.000 0.268 40 Q C -2.839 172.584 176.000 -0.961 0.000 1.023 40 Q CA -2.572 52.826 55.803 -0.675 0.000 0.744 40 Q CB 1.957 30.506 28.738 -0.315 0.000 1.246 40 Q HN 0.435 nan 8.270 nan 0.000 0.462 41 P HA -0.063 nan 4.420 nan 0.000 0.269 41 P C -0.581 176.574 177.300 -0.241 0.000 1.215 41 P CA 0.036 62.830 63.100 -0.510 0.000 0.780 41 P CB 0.636 32.222 31.700 -0.190 0.000 0.898 42 E N 0.857 120.989 120.200 -0.113 0.000 2.585 42 E HA 0.108 4.459 4.350 0.001 0.000 0.252 42 E C 1.103 177.682 176.600 -0.036 0.000 0.981 42 E CA 0.930 57.300 56.400 -0.050 0.000 0.943 42 E CB -0.735 28.973 29.700 0.014 0.000 0.923 42 E HN 0.794 nan 8.360 nan 0.000 0.486 43 G N 2.781 111.562 108.800 -0.032 0.000 2.159 43 G HA2 -0.234 3.727 3.960 0.001 0.000 0.256 43 G HA3 -0.234 3.727 3.960 0.001 0.000 0.256 43 G C 0.315 175.193 174.900 -0.037 0.000 0.977 43 G CA -0.028 45.060 45.100 -0.021 0.000 0.652 43 G HN 0.856 nan 8.290 nan 0.000 0.531 44 G N -1.618 107.141 108.800 -0.068 0.000 2.597 44 G HA2 0.665 4.626 3.960 0.001 0.000 0.317 44 G HA3 0.665 4.626 3.960 0.001 0.000 0.317 44 G C 0.397 175.254 174.900 -0.072 0.000 1.230 44 G CA -0.552 44.505 45.100 -0.071 0.000 0.996 44 G HN 0.256 nan 8.290 nan 0.000 0.490 45 R N -0.910 119.554 120.500 -0.060 0.000 2.531 45 R HA 0.158 4.498 4.340 0.001 0.000 0.316 45 R C -0.841 175.429 176.300 -0.050 0.000 0.955 45 R CA -0.334 55.736 56.100 -0.050 0.000 1.120 45 R CB 0.807 31.088 30.300 -0.030 0.000 1.361 45 R HN 0.381 nan 8.270 nan 0.000 0.534 46 D N 1.115 121.481 120.400 -0.058 0.000 2.249 46 D HA 0.259 4.900 4.640 0.001 0.000 0.246 46 D C -0.564 175.702 176.300 -0.056 0.000 1.114 46 D CA 0.061 54.036 54.000 -0.043 0.000 0.854 46 D CB 1.742 42.525 40.800 -0.029 0.000 1.132 46 D HN 0.091 nan 8.370 nan 0.000 0.461 47 A N 3.873 126.679 122.820 -0.024 0.000 2.273 47 A HA 0.404 4.725 4.320 0.001 0.000 0.320 47 A C -0.356 177.258 177.584 0.051 0.000 1.358 47 A CA -0.656 51.379 52.037 -0.003 0.000 0.910 47 A CB 0.017 19.024 19.000 0.013 0.000 1.159 47 A HN 0.397 nan 8.150 nan 0.000 0.526 48 I N 2.598 123.224 120.570 0.092 0.000 2.353 48 I HA 0.219 4.390 4.170 0.001 0.000 0.293 48 I C 1.074 177.313 176.117 0.204 0.000 0.992 48 I CA -0.159 61.224 61.300 0.139 0.000 1.268 48 I CB 1.274 39.372 38.000 0.163 0.000 1.387 48 I HN 0.694 nan 8.210 nan 0.000 0.478 49 S N 6.429 122.233 115.700 0.173 0.000 2.531 49 S HA 0.339 4.810 4.470 0.001 0.000 0.279 49 S C 0.802 175.557 174.600 0.258 0.000 1.305 49 S CA -0.529 57.801 58.200 0.217 0.000 1.058 49 S CB 0.570 63.855 63.200 0.141 0.000 0.899 49 S HN 0.623 nan 8.310 nan 0.000 0.493 50 I N 0.011 120.794 120.570 0.354 0.000 4.323 50 I HA 0.610 4.780 4.170 0.001 0.000 0.328 50 I C -0.315 176.063 176.117 0.435 0.000 1.310 50 I CA -0.482 61.036 61.300 0.362 0.000 1.186 50 I CB 0.362 38.590 38.000 0.379 0.000 1.130 50 I HN 0.559 nan 8.210 nan 0.000 0.411 51 F N 1.860 122.004 119.950 0.324 0.000 2.650 51 F HA 0.571 5.098 4.527 0.000 0.000 0.310 51 F C -1.552 174.499 175.800 0.419 0.000 1.112 51 F CA -0.582 57.623 58.000 0.342 0.000 0.986 51 F CB 1.504 40.712 39.000 0.346 0.000 1.285 51 F HN -0.025 nan 8.300 nan 0.000 0.440 52 H N 4.348 122.984 119.070 -0.723 0.000 2.894 52 H HA 0.357 4.913 4.556 0.001 0.000 0.367 52 H C -2.271 172.753 175.328 -0.506 0.000 1.144 52 H CA -0.540 55.303 56.048 -0.342 0.000 1.180 52 H CB 2.253 31.945 29.762 -0.116 0.000 1.758 52 H HN 0.771 nan 8.280 nan 0.000 0.541 53 Y N 2.692 122.548 120.300 -0.739 0.000 2.406 53 Y HA 0.602 5.152 4.550 0.001 0.000 0.340 53 Y C -1.706 173.934 175.900 -0.434 0.000 0.975 53 Y CA -0.056 57.733 58.100 -0.519 0.000 1.056 53 Y CB 1.462 39.713 38.460 -0.348 0.000 1.210 53 Y HN 0.811 nan 8.280 nan 0.000 0.448 54 A N 4.289 126.748 122.820 -0.601 0.000 2.599 54 A HA 0.603 4.923 4.320 0.001 0.000 0.294 54 A C -0.896 176.532 177.584 -0.259 0.000 1.055 54 A CA -1.023 50.859 52.037 -0.258 0.000 0.683 54 A CB 1.044 19.995 19.000 -0.083 0.000 1.278 54 A HN 0.612 nan 8.150 nan 0.000 0.412 55 K N 0.329 120.669 120.400 -0.100 0.000 3.071 55 K HA -0.224 4.097 4.320 0.001 0.000 0.262 55 K C 1.087 177.620 176.600 -0.111 0.000 0.977 55 K CA 1.876 58.130 56.287 -0.055 0.000 0.721 55 K CB -2.113 30.370 32.500 -0.028 0.000 1.293 55 K HN 2.652 nan 8.250 nan 0.000 0.475 56 G N -1.403 107.314 108.800 -0.137 0.000 2.189 56 G HA2 -0.373 3.588 3.960 0.001 0.000 0.267 56 G HA3 -0.373 3.588 3.960 0.001 0.000 0.267 56 G C -0.147 174.507 174.900 -0.410 0.000 0.975 56 G CA 0.759 45.797 45.100 -0.103 0.000 0.644 56 G HN 0.430 nan 8.290 nan 0.000 0.537 57 Q N 0.364 119.713 119.800 -0.753 0.000 2.316 57 Q HA 0.643 4.983 4.340 0.001 0.000 0.264 57 Q C -2.605 172.643 176.000 -1.253 0.000 0.987 57 Q CA -1.355 53.965 55.803 -0.806 0.000 0.852 57 Q CB 2.829 31.209 28.738 -0.597 0.000 1.287 57 Q HN 0.435 nan 8.270 nan 0.000 0.448 58 P HA 0.511 nan 4.420 nan 0.000 0.292 58 P C -1.393 175.362 177.300 -0.908 0.000 1.283 58 P CA -0.755 61.876 63.100 -0.782 0.000 0.835 58 P CB 0.607 32.113 31.700 -0.323 0.000 1.017 59 Y N 1.492 121.501 120.300 -0.486 0.000 2.329 59 Y HA 0.503 5.053 4.550 0.000 0.000 0.328 59 Y C 0.181 175.932 175.900 -0.248 0.000 0.992 59 Y CA -0.604 57.332 58.100 -0.274 0.000 1.151 59 Y CB 1.402 39.740 38.460 -0.203 0.000 1.150 59 Y HN 0.139 nan 8.280 nan 0.000 0.450 60 I N 1.995 122.646 120.570 0.135 0.000 2.404 60 I HA 0.448 4.618 4.170 0.001 0.000 0.293 60 I C 0.289 176.524 176.117 0.196 0.000 0.992 60 I CA -0.642 60.818 61.300 0.267 0.000 1.149 60 I CB 1.469 39.655 38.000 0.311 0.000 1.315 60 I HN 0.826 nan 8.210 nan 0.000 0.446 61 D N 4.643 125.169 120.400 0.210 0.000 2.389 61 D HA 0.177 4.817 4.640 0.001 0.000 0.247 61 D C 0.403 176.786 176.300 0.139 0.000 1.128 61 D CA -0.137 53.958 54.000 0.159 0.000 0.884 61 D CB 0.636 41.540 40.800 0.174 0.000 1.194 61 D HN 0.790 nan 8.370 nan 0.000 0.441 62 E N 0.792 121.053 120.200 0.101 0.000 2.538 62 E HA 0.197 4.547 4.350 0.001 0.000 0.207 62 E C 0.954 177.591 176.600 0.063 0.000 1.002 62 E CA 0.034 56.483 56.400 0.081 0.000 0.952 62 E CB 1.416 31.157 29.700 0.067 0.000 1.031 62 E HN 0.359 nan 8.360 nan 0.000 0.476 63 V N -0.145 119.808 119.914 0.066 0.000 3.572 63 V HA 0.204 4.324 4.120 0.001 0.000 0.260 63 V C 0.987 177.108 176.094 0.044 0.000 1.324 63 V CA 0.770 63.099 62.300 0.048 0.000 1.068 63 V CB 1.127 32.975 31.823 0.042 0.000 0.837 63 V HN 0.246 nan 8.190 nan 0.000 0.450 64 G N -1.157 107.681 108.800 0.063 0.000 2.606 64 G HA2 0.195 4.156 3.960 0.001 0.000 0.262 64 G HA3 0.195 4.156 3.960 0.001 0.000 0.262 64 G C 1.170 176.062 174.900 -0.014 0.000 1.394 64 G CA 0.803 45.932 45.100 0.048 0.000 1.044 64 G HN 0.083 nan 8.290 nan 0.000 0.553 65 T N -1.219 113.284 114.554 -0.085 0.000 2.803 65 T HA -0.107 4.243 4.350 0.001 0.000 0.269 65 T C 1.240 175.604 174.700 -0.561 0.000 1.052 65 T CA 1.559 63.447 62.100 -0.352 0.000 1.136 65 T CB -0.378 68.180 68.868 -0.517 0.000 0.864 65 T HN 0.236 nan 8.240 nan 0.000 0.467 66 F N 1.946 121.880 119.950 -0.028 0.000 2.684 66 F HA 0.372 4.900 4.527 0.001 0.000 0.298 66 F C 0.700 176.514 175.800 0.023 0.000 1.120 66 F CA -0.904 57.084 58.000 -0.021 0.000 1.332 66 F CB 0.010 38.986 39.000 -0.041 0.000 0.986 66 F HN 0.160 nan 8.300 nan 0.000 0.524 67 K N 0.776 121.245 120.400 0.113 0.000 2.448 67 K HA 0.037 4.357 4.320 0.001 0.000 0.278 67 K C 0.267 176.920 176.600 0.088 0.000 1.009 67 K CA 0.223 56.573 56.287 0.105 0.000 0.995 67 K CB 0.315 32.854 32.500 0.065 0.000 0.917 67 K HN 0.448 nan 8.250 nan 0.000 0.481 68 E N 0.858 121.114 120.200 0.092 0.000 3.628 68 E HA -0.231 4.119 4.350 0.001 0.000 0.309 68 E C -0.232 176.412 176.600 0.074 0.000 0.839 68 E CA 1.016 57.456 56.400 0.066 0.000 1.123 68 E CB -0.734 28.990 29.700 0.039 0.000 1.568 68 E HN 0.753 nan 8.360 nan 0.000 0.440 69 R N -0.149 120.428 120.500 0.127 0.000 2.616 69 R HA 0.367 4.707 4.340 0.001 0.000 0.427 69 R C -0.132 176.281 176.300 0.188 0.000 1.030 69 R CA -0.079 56.124 56.100 0.171 0.000 1.133 69 R CB 0.840 31.264 30.300 0.206 0.000 1.444 69 R HN 0.025 nan 8.270 nan 0.000 0.578 70 I N 0.983 121.646 120.570 0.155 0.000 2.433 70 I HA 0.253 4.423 4.170 0.001 0.000 0.292 70 I C -0.451 175.736 176.117 0.117 0.000 1.001 70 I CA -0.694 60.663 61.300 0.095 0.000 1.119 70 I CB 2.121 40.183 38.000 0.104 0.000 1.289 70 I HN -0.065 nan 8.210 nan 0.000 0.438 71 Q N 6.583 126.421 119.800 0.063 0.000 2.321 71 Q HA 0.222 4.562 4.340 0.001 0.000 0.270 71 Q C -1.629 174.357 176.000 -0.024 0.000 1.032 71 Q CA -0.741 55.108 55.803 0.076 0.000 0.784 71 Q CB 2.300 31.138 28.738 0.166 0.000 1.264 71 Q HN 0.770 nan 8.270 nan 0.000 0.448 72 W N 6.545 127.746 121.300 -0.164 0.000 2.345 72 W HA 0.392 5.053 4.660 0.000 0.000 0.308 72 W C -0.574 175.834 176.519 -0.184 0.000 1.273 72 W CA -0.456 56.727 57.345 -0.269 0.000 1.243 72 W CB 1.119 30.556 29.460 -0.039 0.000 1.260 72 W HN 0.589 nan 8.180 nan 0.000 0.509 73 V N 3.595 123.032 119.914 -0.795 0.000 3.166 73 V HA 0.410 4.530 4.120 0.001 0.000 0.332 73 V C 0.582 176.013 176.094 -1.105 0.000 1.434 73 V CA 0.098 61.916 62.300 -0.802 0.000 1.121 73 V CB -0.310 31.244 31.823 -0.448 0.000 1.062 73 V HN 0.534 nan 8.190 nan 0.000 0.489 74 G N -0.194 107.378 108.800 -2.048 0.000 2.543 74 G HA2 0.548 4.508 3.960 0.001 0.000 0.290 74 G HA3 0.548 4.508 3.960 0.001 0.000 0.290 74 G C -1.384 172.889 174.900 -1.045 0.000 1.310 74 G CA -0.062 44.077 45.100 -1.602 0.000 1.025 74 G HN 0.294 nan 8.290 nan 0.000 0.502 75 D N -0.907 119.196 120.400 -0.495 0.000 2.470 75 D HA 0.305 4.945 4.640 0.001 0.000 0.233 75 D C -2.009 174.354 176.300 0.105 0.000 1.372 75 D CA -1.456 52.453 54.000 -0.152 0.000 0.994 75 D CB 2.227 42.842 40.800 -0.307 0.000 1.377 75 D HN -0.066 nan 8.370 nan 0.000 0.586 76 P HA -0.093 nan 4.420 nan 0.000 0.218 76 P C 1.264 178.763 177.300 0.331 0.000 1.148 76 P CA 0.878 64.207 63.100 0.382 0.000 0.822 76 P CB 0.444 32.372 31.700 0.379 0.000 0.784 77 S N -1.932 113.969 115.700 0.334 0.000 2.399 77 S HA -0.142 4.329 4.470 0.001 0.000 0.231 77 S C 0.872 175.690 174.600 0.365 0.000 1.022 77 S CA 1.056 59.468 58.200 0.354 0.000 0.983 77 S CB -0.848 62.626 63.200 0.455 0.000 0.803 77 S HN 0.303 nan 8.310 nan 0.000 0.480 78 W N 1.402 122.712 121.300 0.016 0.000 3.239 78 W HA 0.442 5.103 4.660 0.001 0.000 0.368 78 W C 0.389 176.869 176.519 -0.065 0.000 1.154 78 W CA -1.332 55.997 57.345 -0.026 0.000 1.860 78 W CB -0.908 28.535 29.460 -0.029 0.000 1.094 78 W HN 0.121 nan 8.180 nan 0.000 0.643 79 K N 0.812 121.302 120.400 0.150 0.000 3.069 79 K HA -0.238 4.083 4.320 0.001 0.000 0.267 79 K C -0.323 176.425 176.600 0.247 0.000 1.082 79 K CA 1.082 57.374 56.287 0.008 0.000 0.782 79 K CB -1.025 30.948 32.500 -0.879 0.000 1.230 79 K HN 0.128 nan 8.250 nan 0.000 0.488 80 D N -0.336 120.175 120.400 0.184 0.000 2.308 80 D HA 0.347 4.988 4.640 0.001 0.000 0.242 80 D C 0.390 176.361 176.300 -0.548 0.000 1.059 80 D CA -0.174 53.765 54.000 -0.102 0.000 0.830 80 D CB 1.467 42.195 40.800 -0.121 0.000 1.161 80 D HN 0.256 nan 8.370 nan 0.000 0.494 81 G N 1.985 110.239 108.800 -0.910 0.000 4.250 81 G HA2 0.144 4.104 3.960 0.001 0.000 0.295 81 G HA3 0.144 4.104 3.960 0.001 0.000 0.295 81 G C 0.073 174.783 174.900 -0.316 0.000 1.081 81 G CA -0.275 44.116 45.100 -1.181 0.000 0.854 81 G HN 0.346 nan 8.290 nan 0.000 0.524 82 S N 0.435 115.893 115.700 -0.403 0.000 2.585 82 S HA 0.607 5.078 4.470 0.001 0.000 0.273 82 S C 0.228 174.619 174.600 -0.349 0.000 1.339 82 S CA -0.140 57.920 58.200 -0.234 0.000 1.028 82 S CB 1.062 64.101 63.200 -0.268 0.000 0.906 82 S HN 0.608 nan 8.310 nan 0.000 0.528 83 I N -1.789 118.553 120.570 -0.380 0.000 3.074 83 I HA 0.809 4.979 4.170 0.001 0.000 0.310 83 I C -1.348 174.467 176.117 -0.502 0.000 1.153 83 I CA -1.262 59.742 61.300 -0.494 0.000 0.993 83 I CB 1.930 39.521 38.000 -0.681 0.000 1.237 83 I HN 0.271 nan 8.210 nan 0.000 0.443 84 V N 4.533 124.186 119.914 -0.435 0.000 2.495 84 V HA 0.467 4.587 4.120 0.001 0.000 0.298 84 V C -0.171 175.618 176.094 -0.509 0.000 1.031 84 V CA -0.575 61.435 62.300 -0.482 0.000 0.871 84 V CB 1.805 33.347 31.823 -0.467 0.000 0.988 84 V HN 0.431 nan 8.190 nan 0.000 0.432 85 I N 4.560 124.795 120.570 -0.559 0.000 2.312 85 I HA 0.426 4.596 4.170 0.001 0.000 0.290 85 I C 0.233 176.131 176.117 -0.365 0.000 1.008 85 I CA -0.264 60.773 61.300 -0.438 0.000 1.226 85 I CB 0.719 38.384 38.000 -0.559 0.000 1.371 85 I HN 0.583 nan 8.210 nan 0.000 0.468 86 H N 4.860 123.880 119.070 -0.083 0.000 2.496 86 H HA 0.203 4.760 4.556 0.001 0.000 0.342 86 H C 0.518 175.844 175.328 -0.003 0.000 1.170 86 H CA -0.480 55.542 56.048 -0.044 0.000 1.274 86 H CB 1.266 31.008 29.762 -0.034 0.000 1.538 86 H HN 0.565 nan 8.280 nan 0.000 0.542 87 N N 1.302 120.075 118.700 0.122 0.000 2.667 87 N HA -0.219 4.521 4.740 0.001 0.000 0.263 87 N C -0.749 174.786 175.510 0.042 0.000 1.038 87 N CA -0.586 52.503 53.050 0.065 0.000 0.749 87 N CB -0.470 38.055 38.487 0.064 0.000 0.892 87 N HN 0.205 nan 8.380 nan 0.000 0.546 88 L N 1.196 122.429 121.223 0.017 0.000 2.529 88 L HA 0.069 4.409 4.340 0.001 0.000 0.287 88 L C 0.671 177.522 176.870 -0.032 0.000 1.241 88 L CA 1.149 55.995 54.840 0.010 0.000 0.857 88 L CB 0.612 42.661 42.059 -0.016 0.000 1.113 88 L HN 0.373 nan 8.230 nan 0.000 0.504 89 D N 0.092 120.482 120.400 -0.017 0.000 2.601 89 D HA 0.249 4.890 4.640 0.001 0.000 0.230 89 D C 0.473 176.759 176.300 -0.024 0.000 1.106 89 D CA -0.488 53.485 54.000 -0.045 0.000 0.873 89 D CB 0.921 41.720 40.800 -0.001 0.000 1.515 89 D HN 0.337 nan 8.370 nan 0.000 0.468 90 Y N 0.927 121.243 120.300 0.028 0.000 2.193 90 Y HA -0.192 4.358 4.550 0.001 0.000 0.285 90 Y C 2.477 178.393 175.900 0.026 0.000 1.166 90 Y CA 1.849 59.960 58.100 0.018 0.000 1.181 90 Y CB -0.458 38.009 38.460 0.011 0.000 0.976 90 Y HN 0.457 nan 8.280 nan 0.000 0.520 91 S N -1.129 114.680 115.700 0.182 0.000 2.603 91 S HA -0.089 4.381 4.470 0.001 0.000 0.229 91 S C 1.236 175.917 174.600 0.134 0.000 0.972 91 S CA 0.837 59.112 58.200 0.125 0.000 0.935 91 S CB -0.229 63.013 63.200 0.071 0.000 0.769 91 S HN 0.338 nan 8.310 nan 0.000 0.536 92 D N 2.188 122.680 120.400 0.153 0.000 2.312 92 D HA 0.022 4.662 4.640 0.001 0.000 0.211 92 D C 0.348 176.869 176.300 0.369 0.000 0.964 92 D CA 0.193 54.352 54.000 0.266 0.000 0.877 92 D CB -0.629 40.366 40.800 0.325 0.000 0.924 92 D HN 0.572 nan 8.370 nan 0.000 0.515 93 N N 0.595 119.434 118.700 0.231 0.000 2.225 93 N HA 0.155 4.895 4.740 0.001 0.000 0.257 93 N C 0.619 176.233 175.510 0.174 0.000 1.252 93 N CA 0.868 54.009 53.050 0.153 0.000 0.833 93 N CB 0.545 39.089 38.487 0.095 0.000 1.068 93 N HN 0.178 nan 8.380 nan 0.000 0.468 94 G N 0.597 109.440 108.800 0.072 0.000 2.324 94 G HA2 0.111 4.072 3.960 0.001 0.000 0.293 94 G HA3 0.111 4.072 3.960 0.001 0.000 0.293 94 G C -1.575 173.266 174.900 -0.098 0.000 1.297 94 G CA -0.743 44.313 45.100 -0.073 0.000 0.853 94 G HN 0.362 nan 8.290 nan 0.000 0.535 95 T N 0.739 115.156 114.554 -0.229 0.000 2.797 95 T HA 0.656 5.007 4.350 0.001 0.000 0.279 95 T C -1.090 173.528 174.700 -0.136 0.000 0.991 95 T CA -0.020 62.033 62.100 -0.078 0.000 0.979 95 T CB 0.887 69.730 68.868 -0.043 0.000 0.943 95 T HN 0.343 nan 8.240 nan 0.000 0.444 96 F N 1.659 121.727 119.950 0.197 0.000 2.443 96 F HA 0.526 5.053 4.527 0.000 0.000 0.335 96 F C 0.899 176.940 175.800 0.401 0.000 1.104 96 F CA -0.735 57.467 58.000 0.338 0.000 1.013 96 F CB 1.824 40.989 39.000 0.276 0.000 1.136 96 F HN 0.351 nan 8.300 nan 0.000 0.470 97 T N 2.053 116.933 114.554 0.543 0.000 2.824 97 T HA 0.294 4.644 4.350 0.001 0.000 0.282 97 T C -1.129 173.599 174.700 0.046 0.000 0.993 97 T CA -0.534 61.731 62.100 0.274 0.000 0.967 97 T CB 1.308 70.261 68.868 0.141 0.000 0.960 97 T HN 0.739 nan 8.240 nan 0.000 0.441 98 c N 3.783 122.160 118.600 -0.372 0.000 2.295 98 c HA 0.599 5.170 4.570 0.001 0.000 0.331 98 c C -0.438 173.471 174.090 -0.302 0.000 1.280 98 c CA -0.532 55.324 56.329 -0.789 0.000 1.746 98 c CB -0.424 41.379 42.510 -1.178 0.000 2.328 98 c HN 0.891 nan 8.230 nan 0.000 0.521 99 D N 4.426 124.705 120.400 -0.202 0.000 2.425 99 D HA 0.475 5.115 4.640 0.001 0.000 0.240 99 D C -0.854 175.370 176.300 -0.126 0.000 1.080 99 D CA -0.094 53.840 54.000 -0.109 0.000 0.836 99 D CB 1.745 42.521 40.800 -0.041 0.000 1.125 99 D HN 0.384 nan 8.370 nan 0.000 0.525 100 V N 4.663 124.461 119.914 -0.193 0.000 2.398 100 V HA 0.460 4.580 4.120 0.001 0.000 0.286 100 V C 0.312 176.181 176.094 -0.375 0.000 1.026 100 V CA -0.561 61.518 62.300 -0.369 0.000 0.868 100 V CB 1.495 33.035 31.823 -0.472 0.000 0.982 100 V HN 0.393 nan 8.190 nan 0.000 0.443 101 K N 3.385 123.548 120.400 -0.396 0.000 2.395 101 K HA 0.589 4.910 4.320 0.001 0.000 0.247 101 K C -0.812 175.591 176.600 -0.329 0.000 0.973 101 K CA -0.933 55.178 56.287 -0.294 0.000 0.828 101 K CB 2.087 34.485 32.500 -0.170 0.000 1.272 101 K HN 0.596 nan 8.250 nan 0.000 0.439 108 G N 4.220 112.971 108.800 -0.082 0.000 2.642 108 G HA2 0.662 4.623 3.960 0.001 0.000 0.291 108 G HA3 0.662 4.623 3.960 0.001 0.000 0.291 108 G C -1.005 173.835 174.900 -0.101 0.000 1.345 108 G CA -0.641 44.391 45.100 -0.113 0.000 1.043 108 G HN 0.671 nan 8.290 nan 0.000 0.528 109 K N 0.143 120.469 120.400 -0.124 0.000 2.345 109 K HA 0.525 4.845 4.320 0.001 0.000 0.255 109 K C -0.574 175.970 176.600 -0.094 0.000 0.934 109 K CA -0.370 55.857 56.287 -0.100 0.000 0.801 109 K CB 1.906 34.336 32.500 -0.117 0.000 1.137 109 K HN 0.733 nan 8.250 nan 0.000 0.424 110 T N -1.889 112.627 114.554 -0.063 0.000 2.930 110 T HA 0.612 4.963 4.350 0.001 0.000 0.290 110 T C -0.495 174.186 174.700 -0.031 0.000 1.052 110 T CA -0.754 61.313 62.100 -0.055 0.000 1.017 110 T CB 1.893 70.741 68.868 -0.032 0.000 1.137 110 T HN 0.321 nan 8.240 nan 0.000 0.511 111 S N 0.336 116.022 115.700 -0.023 0.000 2.533 111 S HA 0.528 4.998 4.470 0.001 0.000 0.271 111 S C -1.663 172.975 174.600 0.063 0.000 1.143 111 S CA -0.805 57.410 58.200 0.025 0.000 0.891 111 S CB 1.486 64.710 63.200 0.039 0.000 1.105 111 S HN 1.057 nan 8.310 nan 0.000 0.468 112 Q N 1.544 121.412 119.800 0.113 0.000 2.416 112 Q HA 0.887 5.228 4.340 0.001 0.000 0.279 112 Q C -1.367 174.758 176.000 0.208 0.000 1.101 112 Q CA -1.032 54.879 55.803 0.179 0.000 0.830 112 Q CB 2.122 30.945 28.738 0.142 0.000 1.402 112 Q HN 0.452 nan 8.270 nan 0.000 0.445 113 V N 0.582 120.660 119.914 0.273 0.000 2.808 113 V HA 0.524 4.644 4.120 0.001 0.000 0.308 113 V C -1.368 174.862 176.094 0.228 0.000 1.099 113 V CA -0.208 62.228 62.300 0.228 0.000 0.920 113 V CB 2.532 34.497 31.823 0.237 0.000 1.014 113 V HN 0.990 nan 8.190 nan 0.000 0.425 114 T N 7.328 121.958 114.554 0.127 0.000 2.795 114 T HA 0.594 4.944 4.350 0.001 0.000 0.282 114 T C -0.676 173.979 174.700 -0.074 0.000 0.980 114 T CA -0.147 61.965 62.100 0.020 0.000 1.012 114 T CB 1.197 70.030 68.868 -0.057 0.000 0.936 114 T HN 0.673 nan 8.240 nan 0.000 0.457 115 L N 4.148 125.328 121.223 -0.073 0.000 2.317 115 L HA 0.630 4.970 4.340 0.001 0.000 0.281 115 L C -1.781 174.915 176.870 -0.289 0.000 1.024 115 L CA -0.554 54.262 54.840 -0.040 0.000 0.810 115 L CB 0.545 42.738 42.059 0.222 0.000 1.240 115 L HN 0.573 nan 8.230 nan 0.000 0.427 116 Y N 4.321 124.751 120.300 0.216 0.000 2.373 116 Y HA 0.580 5.131 4.550 0.001 0.000 0.336 116 Y C -0.290 175.489 175.900 -0.203 0.000 0.979 116 Y CA -0.944 57.146 58.100 -0.018 0.000 1.080 116 Y CB 2.059 40.513 38.460 -0.009 0.000 1.190 116 Y HN 0.502 nan 8.280 nan 0.000 0.446 117 V N 3.095 122.890 119.914 -0.198 0.000 2.513 117 V HA 0.748 4.869 4.120 0.001 0.000 0.299 117 V C -1.315 174.556 176.094 -0.371 0.000 1.035 117 V CA -0.581 61.613 62.300 -0.177 0.000 0.889 117 V CB 0.783 32.566 31.823 -0.066 0.000 0.988 117 V HN 0.592 nan 8.190 nan 0.000 0.440 118 F N 2.479 122.488 119.950 0.099 0.000 2.914 118 F HA 0.920 5.447 4.527 0.001 0.000 0.379 118 F C 0.971 176.813 175.800 0.069 0.000 1.324 118 F CA 0.402 58.495 58.000 0.155 0.000 1.112 118 F CB -0.316 38.717 39.000 0.054 0.000 1.574 118 F HN 1.053 nan 8.300 nan 0.000 0.483 119 E N 0.000 120.417 120.200 0.362 0.000 2.725 119 E HA 0.000 4.350 4.350 0.001 0.000 0.291 119 E CA 0.000 56.524 56.400 0.206 0.000 0.976 119 E CB 0.000 29.766 29.700 0.111 0.000 0.812 119 E HN 0.000 nan 8.360 nan 0.000 0.440