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 1mfi_1_C DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPEGFLS ELTQQLAQAT GKPAQYIAVH VVPDQLMTFS DATA SEQUENCE GTNDPCALCS LHSIGKIGGA QNRNYSKLLC GLLSDRLHIS PDRVYINYYD DATA SEQUENCE MNAANVGWNG STFA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.334 177.300 0.057 0.000 1.155 1 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 1 P CB 0.000 31.682 31.700 -0.030 0.000 0.726 2 M N -0.004 119.673 119.600 0.128 0.000 2.386 2 M HA 0.748 5.230 4.480 0.005 0.000 0.293 2 M C -1.627 174.840 176.300 0.277 0.000 1.120 2 M CA -0.680 54.716 55.300 0.160 0.000 0.909 2 M CB 2.919 35.576 32.600 0.095 0.000 1.661 2 M HN 0.247 nan 8.290 nan 0.000 0.452 3 F N 3.542 123.528 119.950 0.059 0.000 2.493 3 F HA 0.805 5.334 4.527 0.004 0.000 0.329 3 F C -1.801 174.037 175.800 0.063 0.000 1.126 3 F CA -1.206 56.822 58.000 0.047 0.000 0.937 3 F CB 1.345 40.334 39.000 -0.018 0.000 1.146 3 F HN 0.617 nan 8.300 nan 0.000 0.442 4 I N 6.275 126.495 120.570 -0.584 0.000 2.465 4 I HA 0.538 4.711 4.170 0.005 0.000 0.291 4 I C -1.183 174.500 176.117 -0.724 0.000 1.014 4 I CA -0.976 60.032 61.300 -0.487 0.000 1.093 4 I CB 2.065 39.936 38.000 -0.214 0.000 1.267 4 I HN 0.253 nan 8.210 nan 0.000 0.431 5 V N 5.816 125.425 119.914 -0.508 0.000 2.483 5 V HA 0.419 4.542 4.120 0.005 0.000 0.297 5 V C -0.503 175.470 176.094 -0.202 0.000 1.027 5 V CA -0.700 61.395 62.300 -0.342 0.000 0.855 5 V CB 1.797 33.517 31.823 -0.170 0.000 0.995 5 V HN 0.670 nan 8.190 nan 0.000 0.424 6 N N 2.454 121.070 118.700 -0.140 0.000 2.392 6 N HA 0.621 5.364 4.740 0.005 0.000 0.283 6 N C -0.693 174.798 175.510 -0.032 0.000 1.003 6 N CA -0.178 52.818 53.050 -0.090 0.000 0.892 6 N CB 2.479 40.920 38.487 -0.075 0.000 1.193 6 N HN 0.681 nan 8.380 nan 0.000 0.487 7 T N 0.026 114.568 114.554 -0.021 0.000 2.868 7 T HA 0.188 4.540 4.350 0.005 0.000 0.306 7 T C 0.192 174.889 174.700 -0.006 0.000 1.224 7 T CA -0.678 61.417 62.100 -0.008 0.000 1.012 7 T CB 0.801 69.662 68.868 -0.012 0.000 1.221 7 T HN 0.572 nan 8.240 nan 0.000 0.499 8 N N 1.824 120.522 118.700 -0.003 0.000 2.398 8 N HA 0.063 4.806 4.740 0.005 0.000 0.188 8 N C 0.427 175.932 175.510 -0.008 0.000 1.122 8 N CA -0.007 53.042 53.050 -0.001 0.000 0.866 8 N CB -0.269 38.222 38.487 0.006 0.000 0.970 8 N HN 0.307 nan 8.380 nan 0.000 0.462 9 V N 3.750 123.654 119.914 -0.017 0.000 2.529 9 V HA 0.106 4.229 4.120 0.005 0.000 0.292 9 V C -1.768 174.315 176.094 -0.018 0.000 1.028 9 V CA -1.108 61.179 62.300 -0.023 0.000 1.074 9 V CB 0.636 32.434 31.823 -0.042 0.000 0.958 9 V HN 0.216 nan 8.190 nan 0.000 0.481 10 P HA 0.034 nan 4.420 nan 0.000 0.268 10 P C 0.611 177.905 177.300 -0.010 0.000 1.208 10 P CA -0.139 62.957 63.100 -0.008 0.000 0.777 10 P CB 0.719 32.416 31.700 -0.005 0.000 0.875 11 R N 2.560 123.060 120.500 0.001 0.000 2.091 11 R HA -0.187 4.156 4.340 0.005 0.000 0.238 11 R C 2.089 178.390 176.300 0.001 0.000 1.136 11 R CA 1.977 58.081 56.100 0.007 0.000 0.959 11 R CB -0.935 29.376 30.300 0.018 0.000 0.856 11 R HN 0.554 nan 8.270 nan 0.000 0.437 12 A N -0.068 122.752 122.820 0.000 0.000 2.024 12 A HA -0.136 4.187 4.320 0.005 0.000 0.220 12 A C 1.965 179.543 177.584 -0.009 0.000 1.164 12 A CA 1.956 53.993 52.037 -0.001 0.000 0.643 12 A CB -0.259 18.741 19.000 0.000 0.000 0.806 12 A HN 0.461 nan 8.150 nan 0.000 0.451 13 S N -0.830 114.857 115.700 -0.021 0.000 2.528 13 S HA 0.141 4.614 4.470 0.005 0.000 0.219 13 S C 0.483 175.029 174.600 -0.091 0.000 0.985 13 S CA 0.012 58.191 58.200 -0.034 0.000 0.914 13 S CB 0.010 63.198 63.200 -0.021 0.000 0.776 13 S HN 0.227 nan 8.310 nan 0.000 0.526 14 V N 4.749 124.608 119.914 -0.091 0.000 2.439 14 V HA 0.181 4.304 4.120 0.005 0.000 0.271 14 V C -2.246 173.797 176.094 -0.084 0.000 1.040 14 V CA -1.871 60.335 62.300 -0.156 0.000 1.002 14 V CB -0.179 31.614 31.823 -0.049 0.000 1.000 14 V HN 0.148 nan 8.190 nan 0.000 0.477 15 P HA 0.055 nan 4.420 nan 0.000 0.266 15 P C 0.909 178.259 177.300 0.084 0.000 1.193 15 P CA -0.073 63.018 63.100 -0.015 0.000 0.770 15 P CB 0.677 32.361 31.700 -0.026 0.000 0.836 16 E N 1.980 122.222 120.200 0.071 0.000 2.085 16 E HA -0.123 4.230 4.350 0.005 0.000 0.194 16 E C 1.892 178.556 176.600 0.108 0.000 0.994 16 E CA 1.905 58.353 56.400 0.081 0.000 0.801 16 E CB -0.758 28.974 29.700 0.054 0.000 0.743 16 E HN 0.684 nan 8.360 nan 0.000 0.453 17 G N -0.484 108.385 108.800 0.115 0.000 3.233 17 G HA2 -0.067 3.895 3.960 0.005 0.000 0.227 17 G HA3 -0.067 3.895 3.960 0.005 0.000 0.227 17 G C 1.010 176.001 174.900 0.153 0.000 1.175 17 G CA -0.402 44.763 45.100 0.109 0.000 0.781 17 G HN 0.094 nan 8.290 nan 0.000 0.542 18 F N 1.235 121.198 119.950 0.020 0.000 2.091 18 F HA -0.107 4.423 4.527 0.005 0.000 0.299 18 F C 2.161 177.987 175.800 0.042 0.000 1.103 18 F CA 1.216 59.232 58.000 0.026 0.000 1.228 18 F CB -0.073 38.942 39.000 0.025 0.000 0.984 18 F HN 0.125 nan 8.300 nan 0.000 0.477 19 L N -0.543 120.643 121.223 -0.062 0.000 2.109 19 L HA -0.143 4.200 4.340 0.005 0.000 0.207 19 L C 2.815 179.623 176.870 -0.104 0.000 1.086 19 L CA 1.783 56.538 54.840 -0.142 0.000 0.760 19 L CB -1.145 40.907 42.059 -0.012 0.000 0.910 19 L HN 0.282 nan 8.230 nan 0.000 0.437 20 S N -0.874 114.801 115.700 -0.041 0.000 2.383 20 S HA -0.219 4.254 4.470 0.005 0.000 0.227 20 S C 2.018 176.589 174.600 -0.048 0.000 1.026 20 S CA 1.341 59.524 58.200 -0.028 0.000 0.981 20 S CB -0.206 62.995 63.200 0.001 0.000 0.818 20 S HN 0.513 nan 8.310 nan 0.000 0.472 21 E N 0.419 120.587 120.200 -0.054 0.000 2.051 21 E HA -0.100 4.253 4.350 0.005 0.000 0.192 21 E C 2.107 178.638 176.600 -0.115 0.000 0.991 21 E CA 1.312 57.680 56.400 -0.054 0.000 0.799 21 E CB -0.245 29.456 29.700 0.000 0.000 0.748 21 E HN 0.587 nan 8.360 nan 0.000 0.449 22 L N 0.386 121.474 121.223 -0.226 0.000 2.083 22 L HA -0.182 4.161 4.340 0.005 0.000 0.209 22 L C 2.614 179.393 176.870 -0.153 0.000 1.083 22 L CA 1.452 56.145 54.840 -0.244 0.000 0.752 22 L CB -0.438 41.421 42.059 -0.333 0.000 0.899 22 L HN 0.215 nan 8.230 nan 0.000 0.433 23 T N -0.819 113.670 114.554 -0.107 0.000 2.708 23 T HA -0.235 4.117 4.350 0.005 0.000 0.266 23 T C 1.853 176.516 174.700 -0.062 0.000 1.037 23 T CA 1.461 63.522 62.100 -0.066 0.000 1.146 23 T CB -0.197 68.647 68.868 -0.040 0.000 0.865 23 T HN 0.421 nan 8.240 nan 0.000 0.435 24 Q N 0.653 120.421 119.800 -0.055 0.000 2.020 24 Q HA -0.126 4.217 4.340 0.005 0.000 0.202 24 Q C 2.711 178.683 176.000 -0.047 0.000 0.982 24 Q CA 1.060 56.839 55.803 -0.039 0.000 0.838 24 Q CB -0.201 28.521 28.738 -0.027 0.000 0.899 24 Q HN 0.401 nan 8.270 nan 0.000 0.423 25 Q N 0.603 120.364 119.800 -0.064 0.000 2.096 25 Q HA -0.128 4.215 4.340 0.005 0.000 0.204 25 Q C 2.227 178.175 176.000 -0.087 0.000 0.982 25 Q CA 1.248 57.010 55.803 -0.069 0.000 0.850 25 Q CB -0.272 28.415 28.738 -0.086 0.000 0.901 25 Q HN 0.442 nan 8.270 nan 0.000 0.422 26 L N -0.051 121.096 121.223 -0.128 0.000 2.093 26 L HA -0.128 4.214 4.340 0.005 0.000 0.208 26 L C 2.464 179.278 176.870 -0.094 0.000 1.085 26 L CA 0.836 55.582 54.840 -0.156 0.000 0.755 26 L CB -0.595 41.343 42.059 -0.200 0.000 0.904 26 L HN 0.124 nan 8.230 nan 0.000 0.435 27 A N -0.151 122.631 122.820 -0.062 0.000 1.865 27 A HA -0.292 4.031 4.320 0.005 0.000 0.217 27 A C 2.202 179.773 177.584 -0.021 0.000 1.191 27 A CA 1.864 53.881 52.037 -0.034 0.000 0.623 27 A CB -0.561 18.426 19.000 -0.021 0.000 0.826 27 A HN 0.479 nan 8.150 nan 0.000 0.444 28 Q N -0.796 118.994 119.800 -0.018 0.000 2.020 28 Q HA -0.109 4.233 4.340 0.005 0.000 0.202 28 Q C 2.444 178.453 176.000 0.015 0.000 0.982 28 Q CA 1.536 57.337 55.803 -0.003 0.000 0.838 28 Q CB -0.406 28.329 28.738 -0.005 0.000 0.899 28 Q HN 0.681 nan 8.270 nan 0.000 0.423 29 A N 0.837 123.670 122.820 0.022 0.000 1.969 29 A HA -0.145 4.178 4.320 0.005 0.000 0.218 29 A C 2.197 179.888 177.584 0.179 0.000 1.169 29 A CA 1.818 53.916 52.037 0.102 0.000 0.635 29 A CB -0.605 18.475 19.000 0.132 0.000 0.810 29 A HN 0.522 nan 8.150 nan 0.000 0.445 30 T N -5.092 109.501 114.554 0.066 0.000 3.044 30 T HA 0.404 4.757 4.350 0.005 0.000 0.250 30 T C 1.373 176.091 174.700 0.030 0.000 1.081 30 T CA 1.077 63.216 62.100 0.065 0.000 1.040 30 T CB 0.127 68.953 68.868 -0.070 0.000 0.962 30 T HN 1.665 nan 8.240 nan 0.000 0.506 31 G N 1.955 110.763 108.800 0.014 0.000 2.160 31 G HA2 -0.230 3.733 3.960 0.005 0.000 0.251 31 G HA3 -0.230 3.733 3.960 0.005 0.000 0.251 31 G C -0.064 174.827 174.900 -0.015 0.000 1.008 31 G CA 0.140 45.241 45.100 0.001 0.000 0.724 31 G HN 0.611 nan 8.290 nan 0.000 0.514 32 K N 0.427 120.812 120.400 -0.024 0.000 2.118 32 K HA 0.482 4.805 4.320 0.005 0.000 0.254 32 K C -2.469 174.136 176.600 0.009 0.000 0.961 32 K CA -1.939 54.329 56.287 -0.031 0.000 0.876 32 K CB 1.666 34.130 32.500 -0.061 0.000 1.077 32 K HN 0.012 nan 8.250 nan 0.000 0.440 33 P HA 0.030 nan 4.420 nan 0.000 0.271 33 P C 0.140 177.485 177.300 0.075 0.000 1.216 33 P CA 0.044 63.195 63.100 0.087 0.000 0.776 33 P CB 0.570 32.373 31.700 0.172 0.000 0.881 34 A N 3.215 126.051 122.820 0.026 0.000 2.070 34 A HA -0.215 4.108 4.320 0.005 0.000 0.220 34 A C 1.866 179.437 177.584 -0.020 0.000 1.159 34 A CA 1.193 53.231 52.037 0.001 0.000 0.656 34 A CB -0.870 18.124 19.000 -0.010 0.000 0.800 34 A HN 0.602 nan 8.150 nan 0.000 0.453 35 Q N -1.186 118.584 119.800 -0.050 0.000 2.226 35 Q HA -0.164 4.179 4.340 0.005 0.000 0.204 35 Q C 0.713 176.523 176.000 -0.317 0.000 0.975 35 Q CA 1.375 57.065 55.803 -0.189 0.000 0.866 35 Q CB -0.680 27.891 28.738 -0.278 0.000 0.915 35 Q HN 0.821 nan 8.270 nan 0.000 0.440 36 Y N 0.336 120.587 120.300 -0.081 0.000 2.468 36 Y HA 0.331 4.883 4.550 0.004 0.000 0.268 36 Y C 0.717 176.555 175.900 -0.103 0.000 1.177 36 Y CA -0.462 57.555 58.100 -0.139 0.000 1.265 36 Y CB 0.569 38.901 38.460 -0.214 0.000 1.103 36 Y HN -0.039 nan 8.280 nan 0.000 0.522 37 I N 0.928 121.524 120.570 0.043 0.000 2.353 37 I HA 0.498 4.671 4.170 0.005 0.000 0.293 37 I C 0.014 176.150 176.117 0.032 0.000 0.992 37 I CA -0.750 60.567 61.300 0.029 0.000 1.268 37 I CB 1.129 39.133 38.000 0.006 0.000 1.387 37 I HN -0.035 nan 8.210 nan 0.000 0.478 38 A N 6.548 129.400 122.820 0.054 0.000 2.355 38 A HA 0.811 5.134 4.320 0.005 0.000 0.317 38 A C -0.892 176.747 177.584 0.092 0.000 1.094 38 A CA -0.487 51.587 52.037 0.061 0.000 0.764 38 A CB 1.552 20.591 19.000 0.065 0.000 1.230 38 A HN 0.440 nan 8.150 nan 0.000 0.448 39 V N 2.550 122.515 119.914 0.084 0.000 2.656 39 V HA 0.483 4.606 4.120 0.005 0.000 0.307 39 V C -0.508 175.667 176.094 0.136 0.000 1.051 39 V CA -0.424 61.948 62.300 0.120 0.000 0.893 39 V CB 1.800 33.670 31.823 0.078 0.000 0.999 39 V HN 0.995 nan 8.190 nan 0.000 0.426 40 H N 2.900 121.966 119.070 -0.008 0.000 2.924 40 H HA 0.721 5.279 4.556 0.004 0.000 0.333 40 H C -1.926 173.376 175.328 -0.042 0.000 0.979 40 H CA -0.550 55.485 56.048 -0.022 0.000 1.326 40 H CB 2.037 31.780 29.762 -0.032 0.000 1.600 40 H HN 0.473 nan 8.280 nan 0.000 0.520 41 V N 6.404 126.425 119.914 0.177 0.000 2.409 41 V HA 0.211 4.334 4.120 0.005 0.000 0.291 41 V C -0.406 175.705 176.094 0.027 0.000 1.020 41 V CA -0.723 61.610 62.300 0.055 0.000 0.848 41 V CB 1.660 33.595 31.823 0.187 0.000 0.990 41 V HN 0.540 nan 8.190 nan 0.000 0.430 42 V N 7.718 127.574 119.914 -0.096 0.000 2.284 42 V HA 0.403 4.526 4.120 0.005 0.000 0.274 42 V C -2.164 173.917 176.094 -0.023 0.000 1.023 42 V CA -1.410 60.850 62.300 -0.067 0.000 0.808 42 V CB 1.211 32.937 31.823 -0.162 0.000 1.035 42 V HN 0.707 nan 8.190 nan 0.000 0.445 43 P HA 0.447 nan 4.420 nan 0.000 0.287 43 P C -0.274 177.029 177.300 0.005 0.000 1.296 43 P CA -0.218 62.886 63.100 0.007 0.000 0.811 43 P CB 0.839 32.548 31.700 0.014 0.000 1.211 44 D N -2.846 117.555 120.400 0.002 0.000 2.945 44 D HA -0.112 4.531 4.640 0.005 0.000 0.225 44 D C -0.175 176.128 176.300 0.005 0.000 1.158 44 D CA 1.040 55.043 54.000 0.004 0.000 0.805 44 D CB -0.891 39.914 40.800 0.009 0.000 1.098 44 D HN 0.382 nan 8.370 nan 0.000 0.426 45 Q N 0.001 119.803 119.800 0.003 0.000 2.299 45 Q HA 0.383 4.725 4.340 0.005 0.000 0.246 45 Q C 0.422 176.428 176.000 0.010 0.000 0.935 45 Q CA -0.674 55.133 55.803 0.005 0.000 0.887 45 Q CB 1.262 30.001 28.738 0.001 0.000 1.223 45 Q HN 0.228 nan 8.270 nan 0.000 0.439 46 L N 4.479 125.709 121.223 0.012 0.000 2.356 46 L HA 0.251 4.593 4.340 0.005 0.000 0.282 46 L C -0.628 176.255 176.870 0.022 0.000 1.132 46 L CA 0.593 55.443 54.840 0.015 0.000 0.923 46 L CB -0.538 41.529 42.059 0.013 0.000 1.278 46 L HN 0.540 nan 8.230 nan 0.000 0.436 47 M N 2.428 122.046 119.600 0.030 0.000 2.593 47 M HA 0.763 5.246 4.480 0.005 0.000 0.290 47 M C -0.558 175.778 176.300 0.059 0.000 1.244 47 M CA -0.694 54.633 55.300 0.046 0.000 0.857 47 M CB 2.154 34.790 32.600 0.060 0.000 1.738 47 M HN 0.336 nan 8.290 nan 0.000 0.461 48 T N -1.309 113.289 114.554 0.073 0.000 2.906 48 T HA 0.812 5.165 4.350 0.005 0.000 0.295 48 T C -1.444 173.344 174.700 0.147 0.000 1.061 48 T CA -0.587 61.567 62.100 0.091 0.000 1.000 48 T CB 2.354 71.255 68.868 0.055 0.000 1.103 48 T HN 0.625 nan 8.240 nan 0.000 0.486 49 F N 1.319 121.253 119.950 -0.026 0.000 2.653 49 F HA 0.500 5.030 4.527 0.005 0.000 0.327 49 F C 0.479 176.255 175.800 -0.040 0.000 1.195 49 F CA -0.475 57.494 58.000 -0.052 0.000 0.993 49 F CB 1.523 40.456 39.000 -0.111 0.000 1.259 49 F HN 0.914 nan 8.300 nan 0.000 0.478 50 S N 3.020 118.770 115.700 0.083 0.000 3.586 50 S HA -0.136 4.336 4.470 0.005 0.000 0.309 50 S C 1.125 175.767 174.600 0.069 0.000 1.195 50 S CA 1.280 59.535 58.200 0.091 0.000 0.895 50 S CB -1.810 61.495 63.200 0.175 0.000 0.983 50 S HN 2.229 nan 8.310 nan 0.000 0.563 51 G N -0.220 108.611 108.800 0.052 0.000 2.179 51 G HA2 -0.287 3.676 3.960 0.005 0.000 0.260 51 G HA3 -0.287 3.676 3.960 0.005 0.000 0.260 51 G C 0.171 175.098 174.900 0.046 0.000 0.977 51 G CA 0.883 46.007 45.100 0.040 0.000 0.641 51 G HN 1.824 nan 8.290 nan 0.000 0.533 52 T N -1.619 112.975 114.554 0.065 0.000 2.940 52 T HA 0.572 4.924 4.350 0.005 0.000 0.288 52 T C 0.586 175.318 174.700 0.053 0.000 1.033 52 T CA 0.075 62.205 62.100 0.049 0.000 1.033 52 T CB 1.596 70.488 68.868 0.040 0.000 1.079 52 T HN 0.401 nan 8.240 nan 0.000 0.496 53 N N 0.387 119.106 118.700 0.032 0.000 2.327 53 N HA 0.138 4.881 4.740 0.005 0.000 0.231 53 N C -0.449 175.067 175.510 0.011 0.000 1.130 53 N CA -0.483 52.583 53.050 0.026 0.000 0.845 53 N CB -0.147 38.352 38.487 0.019 0.000 1.073 53 N HN 0.574 nan 8.380 nan 0.000 0.496 54 D N 1.445 121.847 120.400 0.004 0.000 2.361 54 D HA 0.129 4.772 4.640 0.005 0.000 0.239 54 D C -2.250 174.028 176.300 -0.037 0.000 1.200 54 D CA -0.980 53.008 54.000 -0.020 0.000 0.915 54 D CB 0.687 41.467 40.800 -0.032 0.000 1.170 54 D HN 0.093 nan 8.370 nan 0.000 0.444 55 P HA -0.025 nan 4.420 nan 0.000 0.262 55 P C -0.452 176.777 177.300 -0.119 0.000 1.182 55 P CA 0.060 63.124 63.100 -0.061 0.000 0.761 55 P CB 0.272 31.943 31.700 -0.049 0.000 0.795 56 C N 1.347 120.582 119.300 -0.109 0.000 3.323 56 C HA 0.963 5.426 4.460 0.005 0.000 0.324 56 C C -1.050 173.890 174.990 -0.084 0.000 1.428 56 C CA -1.077 57.827 59.018 -0.190 0.000 1.368 56 C CB 1.245 28.879 27.740 -0.177 0.000 1.731 56 C HN 0.650 nan 8.230 nan 0.000 0.455 57 A N 0.645 123.421 122.820 -0.074 0.000 2.547 57 A HA 0.813 5.135 4.320 0.005 0.000 0.297 57 A C -1.609 176.025 177.584 0.085 0.000 1.056 57 A CA -0.421 51.620 52.037 0.007 0.000 0.688 57 A CB 1.024 20.027 19.000 0.005 0.000 1.282 57 A HN 1.075 nan 8.150 nan 0.000 0.400 58 L N 1.736 123.012 121.223 0.088 0.000 2.342 58 L HA 0.497 4.840 4.340 0.005 0.000 0.276 58 L C -0.786 176.094 176.870 0.016 0.000 0.997 58 L CA -0.478 54.436 54.840 0.124 0.000 0.838 58 L CB 1.412 43.548 42.059 0.128 0.000 1.224 58 L HN 0.780 nan 8.230 nan 0.000 0.416 59 C N 1.036 120.340 119.300 0.008 0.000 2.595 59 C HA 0.805 5.267 4.460 0.005 0.000 0.338 59 C C 0.300 175.228 174.990 -0.104 0.000 1.219 59 C CA -0.591 58.352 59.018 -0.126 0.000 1.811 59 C CB 1.976 29.681 27.740 -0.057 0.000 2.313 59 C HN 0.773 nan 8.230 nan 0.000 0.499 60 S N 0.721 116.322 115.700 -0.165 0.000 2.575 60 S HA 0.674 5.146 4.470 0.005 0.000 0.278 60 S C -1.510 173.151 174.600 0.102 0.000 1.139 60 S CA -0.338 57.859 58.200 -0.005 0.000 0.954 60 S CB 1.477 64.775 63.200 0.163 0.000 1.054 60 S HN 0.588 nan 8.310 nan 0.000 0.483 61 L N 4.231 125.503 121.223 0.083 0.000 2.342 61 L HA 0.599 4.942 4.340 0.005 0.000 0.276 61 L C -1.459 175.513 176.870 0.171 0.000 0.997 61 L CA -0.124 54.860 54.840 0.239 0.000 0.838 61 L CB 0.718 42.890 42.059 0.188 0.000 1.224 61 L HN 0.705 nan 8.230 nan 0.000 0.416 62 H N 2.505 121.707 119.070 0.220 0.000 2.459 62 H HA 0.806 5.364 4.556 0.004 0.000 0.332 62 H C -0.620 174.768 175.328 0.100 0.000 1.094 62 H CA -0.216 55.950 56.048 0.198 0.000 1.224 62 H CB 1.823 31.660 29.762 0.124 0.000 1.449 62 H HN 0.587 nan 8.280 nan 0.000 0.484 63 S N 2.178 117.990 115.700 0.187 0.000 2.550 63 S HA 0.460 4.933 4.470 0.005 0.000 0.270 63 S C -1.116 173.501 174.600 0.027 0.000 1.145 63 S CA -0.773 57.463 58.200 0.061 0.000 0.852 63 S CB 0.769 63.983 63.200 0.024 0.000 1.119 63 S HN 0.536 nan 8.310 nan 0.000 0.465 64 I N 4.080 124.609 120.570 -0.069 0.000 2.281 64 I HA 0.532 4.705 4.170 0.005 0.000 0.293 64 I C 0.985 177.061 176.117 -0.069 0.000 1.085 64 I CA 0.543 61.794 61.300 -0.082 0.000 1.257 64 I CB 0.203 38.088 38.000 -0.193 0.000 1.430 64 I HN 1.004 nan 8.210 nan 0.000 0.489 65 G N 5.371 114.161 108.800 -0.017 0.000 2.782 65 G HA2 -0.219 3.744 3.960 0.005 0.000 0.228 65 G HA3 -0.219 3.744 3.960 0.005 0.000 0.228 65 G C 0.326 175.235 174.900 0.016 0.000 1.372 65 G CA -0.501 44.594 45.100 -0.008 0.000 0.862 65 G HN 0.603 nan 8.290 nan 0.000 0.547 66 K N -2.352 118.063 120.400 0.025 0.000 3.341 66 K HA -0.176 4.146 4.320 0.005 0.000 0.305 66 K C 0.537 177.225 176.600 0.147 0.000 1.270 66 K CA 1.739 58.072 56.287 0.075 0.000 0.897 66 K CB -1.630 30.928 32.500 0.096 0.000 1.264 66 K HN 0.863 nan 8.250 nan 0.000 0.468 67 I N 0.611 121.232 120.570 0.086 0.000 2.404 67 I HA 0.655 4.828 4.170 0.005 0.000 0.293 67 I C 0.917 177.023 176.117 -0.018 0.000 0.992 67 I CA -0.004 61.345 61.300 0.082 0.000 1.149 67 I CB 1.622 39.678 38.000 0.092 0.000 1.315 67 I HN 0.272 nan 8.210 nan 0.000 0.446 68 G N 2.951 111.692 108.800 -0.099 0.000 2.325 68 G HA2 0.371 4.334 3.960 0.005 0.000 0.297 68 G HA3 0.371 4.334 3.960 0.005 0.000 0.297 68 G C 0.452 175.245 174.900 -0.178 0.000 1.448 68 G CA -0.193 44.839 45.100 -0.114 0.000 0.838 68 G HN 0.753 nan 8.290 nan 0.000 0.579 69 G N 0.396 109.115 108.800 -0.135 0.000 2.732 69 G HA2 -0.009 3.953 3.960 0.005 0.000 0.222 69 G HA3 -0.009 3.953 3.960 0.005 0.000 0.222 69 G C 2.037 176.832 174.900 -0.175 0.000 1.203 69 G CA 3.287 48.306 45.100 -0.135 0.000 0.780 69 G HN 1.840 nan 8.290 nan 0.000 0.621 70 A N -0.282 122.435 122.820 -0.172 0.000 1.872 70 A HA 0.040 4.362 4.320 0.005 0.000 0.214 70 A C 2.413 179.815 177.584 -0.303 0.000 1.187 70 A CA 2.066 53.988 52.037 -0.192 0.000 0.614 70 A CB -0.405 18.506 19.000 -0.148 0.000 0.826 70 A HN 0.426 nan 8.150 nan 0.000 0.442 71 Q N 0.532 120.109 119.800 -0.372 0.000 2.096 71 Q HA -0.167 4.176 4.340 0.005 0.000 0.204 71 Q C 1.811 177.192 176.000 -1.031 0.000 0.982 71 Q CA 1.867 57.270 55.803 -0.667 0.000 0.850 71 Q CB -0.303 28.108 28.738 -0.546 0.000 0.901 71 Q HN 0.647 nan 8.270 nan 0.000 0.422 72 N N 0.156 118.431 118.700 -0.707 0.000 2.188 72 N HA -0.090 4.653 4.740 0.005 0.000 0.184 72 N C 1.478 176.692 175.510 -0.493 0.000 1.018 72 N CA 1.001 53.565 53.050 -0.809 0.000 0.858 72 N CB -0.136 37.847 38.487 -0.840 0.000 0.989 72 N HN 0.201 nan 8.380 nan 0.000 0.426 73 R N 0.687 120.987 120.500 -0.332 0.000 2.083 73 R HA 0.034 4.377 4.340 0.005 0.000 0.237 73 R C 1.649 177.855 176.300 -0.156 0.000 1.137 73 R CA 1.077 57.074 56.100 -0.173 0.000 0.951 73 R CB -0.200 30.017 30.300 -0.139 0.000 0.851 73 R HN 0.358 nan 8.270 nan 0.000 0.434 74 N N -0.251 118.291 118.700 -0.263 0.000 2.188 74 N HA -0.158 4.584 4.740 0.005 0.000 0.184 74 N C 1.621 177.084 175.510 -0.078 0.000 1.018 74 N CA 1.190 54.120 53.050 -0.199 0.000 0.858 74 N CB -0.152 38.173 38.487 -0.271 0.000 0.989 74 N HN 0.230 nan 8.380 nan 0.000 0.426 75 Y N 1.882 122.141 120.300 -0.068 0.000 2.181 75 Y HA -0.049 4.504 4.550 0.004 0.000 0.288 75 Y C 2.764 178.718 175.900 0.091 0.000 1.146 75 Y CA 0.300 58.402 58.100 0.003 0.000 1.164 75 Y CB -0.894 37.597 38.460 0.052 0.000 0.982 75 Y HN -0.003 nan 8.280 nan 0.000 0.515 76 S N 0.057 115.929 115.700 0.286 0.000 2.368 76 S HA -0.183 4.290 4.470 0.005 0.000 0.225 76 S C 1.932 176.618 174.600 0.143 0.000 1.030 76 S CA 1.379 59.734 58.200 0.258 0.000 0.999 76 S CB -0.228 63.114 63.200 0.236 0.000 0.844 76 S HN 0.457 nan 8.310 nan 0.000 0.459 77 K N 0.801 121.254 120.400 0.088 0.000 2.026 77 K HA -0.071 4.252 4.320 0.005 0.000 0.208 77 K C 2.203 178.837 176.600 0.057 0.000 1.048 77 K CA 1.204 57.524 56.287 0.055 0.000 0.929 77 K CB -0.480 32.034 32.500 0.024 0.000 0.713 77 K HN 0.212 nan 8.250 nan 0.000 0.439 78 L N 1.103 122.364 121.223 0.064 0.000 2.017 78 L HA -0.158 4.185 4.340 0.005 0.000 0.208 78 L C 1.975 178.869 176.870 0.040 0.000 1.073 78 L CA 1.520 56.389 54.840 0.048 0.000 0.745 78 L CB -0.367 41.724 42.059 0.054 0.000 0.894 78 L HN 0.033 nan 8.230 nan 0.000 0.432 79 L N -0.684 120.570 121.223 0.052 0.000 2.044 79 L HA -0.171 4.172 4.340 0.005 0.000 0.205 79 L C 2.650 179.577 176.870 0.095 0.000 1.075 79 L CA 1.535 56.399 54.840 0.040 0.000 0.747 79 L CB -1.501 40.581 42.059 0.039 0.000 0.903 79 L HN 0.405 nan 8.230 nan 0.000 0.435 80 C N -0.608 118.751 119.300 0.099 0.000 2.425 80 C HA -0.075 4.388 4.460 0.005 0.000 0.277 80 C C 2.818 177.843 174.990 0.057 0.000 1.280 80 C CA 0.547 59.614 59.018 0.081 0.000 1.744 80 C CB -1.600 26.183 27.740 0.072 0.000 1.989 80 C HN 0.687 nan 8.230 nan 0.000 0.491 81 G N 0.397 109.228 108.800 0.052 0.000 2.459 81 G HA2 -0.181 3.782 3.960 0.005 0.000 0.217 81 G HA3 -0.181 3.782 3.960 0.005 0.000 0.217 81 G C 1.405 176.332 174.900 0.045 0.000 1.183 81 G CA 0.704 45.828 45.100 0.039 0.000 0.776 81 G HN 0.356 nan 8.290 nan 0.000 0.552 82 L N 0.441 121.704 121.223 0.067 0.000 2.042 82 L HA 0.055 4.397 4.340 0.005 0.000 0.210 82 L C 2.911 179.861 176.870 0.133 0.000 1.076 82 L CA 1.097 56.003 54.840 0.110 0.000 0.749 82 L CB -0.694 41.443 42.059 0.129 0.000 0.893 82 L HN 0.202 nan 8.230 nan 0.000 0.432 83 L N -2.175 119.123 121.223 0.125 0.000 2.072 83 L HA -0.172 4.170 4.340 0.005 0.000 0.205 83 L C 2.647 179.492 176.870 -0.043 0.000 1.079 83 L CA 1.196 56.083 54.840 0.077 0.000 0.752 83 L CB -0.653 41.467 42.059 0.102 0.000 0.906 83 L HN 0.251 nan 8.230 nan 0.000 0.436 84 S N -0.000 115.688 115.700 -0.020 0.000 2.353 84 S HA -0.208 4.265 4.470 0.005 0.000 0.222 84 S C 1.620 176.170 174.600 -0.082 0.000 1.035 84 S CA 1.898 60.079 58.200 -0.032 0.000 1.025 84 S CB -0.160 63.040 63.200 -0.000 0.000 0.902 84 S HN 0.413 nan 8.310 nan 0.000 0.440 85 D N 0.510 120.865 120.400 -0.075 0.000 2.123 85 D HA 0.009 4.652 4.640 0.005 0.000 0.200 85 D C 2.324 178.446 176.300 -0.297 0.000 0.976 85 D CA 0.799 54.739 54.000 -0.101 0.000 0.831 85 D CB -0.209 40.578 40.800 -0.021 0.000 0.974 85 D HN 0.306 nan 8.370 nan 0.000 0.469 86 R N 0.188 120.522 120.500 -0.276 0.000 2.080 86 R HA 0.173 4.515 4.340 0.005 0.000 0.222 86 R C 2.279 178.189 176.300 -0.650 0.000 1.107 86 R CA 0.361 56.225 56.100 -0.395 0.000 0.980 86 R CB -0.466 29.678 30.300 -0.260 0.000 0.879 86 R HN 0.263 nan 8.270 nan 0.000 0.439 87 L N 0.020 120.906 121.223 -0.561 0.000 2.616 87 L HA 0.191 4.534 4.340 0.005 0.000 0.229 87 L C -0.275 176.430 176.870 -0.275 0.000 1.110 87 L CA -0.073 54.507 54.840 -0.433 0.000 0.884 87 L CB -0.172 41.697 42.059 -0.317 0.000 1.115 87 L HN 0.288 nan 8.230 nan 0.000 0.481 88 H N -0.076 118.941 119.070 -0.089 0.000 2.826 88 H HA -0.085 4.474 4.556 0.005 0.000 0.306 88 H C -0.141 175.144 175.328 -0.070 0.000 1.235 88 H CA 0.527 56.535 56.048 -0.067 0.000 1.150 88 H CB -2.055 27.669 29.762 -0.065 0.000 1.409 88 H HN 0.291 nan 8.280 nan 0.000 0.420 89 I N 0.436 120.993 120.570 -0.022 0.000 2.412 89 I HA 0.171 4.344 4.170 0.005 0.000 0.296 89 I C 0.935 177.017 176.117 -0.059 0.000 0.987 89 I CA -0.453 60.816 61.300 -0.052 0.000 1.180 89 I CB 1.875 39.829 38.000 -0.077 0.000 1.340 89 I HN 0.155 nan 8.210 nan 0.000 0.455 90 S N 6.566 122.215 115.700 -0.086 0.000 2.533 90 S HA 0.176 4.649 4.470 0.005 0.000 0.282 90 S C -1.507 173.021 174.600 -0.119 0.000 1.304 90 S CA -1.005 57.141 58.200 -0.089 0.000 1.063 90 S CB 0.805 63.942 63.200 -0.104 0.000 0.881 90 S HN 0.371 nan 8.310 nan 0.000 0.493 91 P HA -0.114 nan 4.420 nan 0.000 0.217 91 P C 0.581 177.830 177.300 -0.086 0.000 1.148 91 P CA 1.095 64.163 63.100 -0.053 0.000 0.828 91 P CB -0.067 31.626 31.700 -0.011 0.000 0.783 92 D N -1.642 118.690 120.400 -0.113 0.000 2.319 92 D HA -0.044 4.598 4.640 0.005 0.000 0.230 92 D C 0.928 177.019 176.300 -0.349 0.000 1.094 92 D CA 0.197 54.124 54.000 -0.121 0.000 0.856 92 D CB -0.481 40.289 40.800 -0.051 0.000 0.915 92 D HN 0.150 nan 8.370 nan 0.000 0.517 93 R N 0.038 120.198 120.500 -0.566 0.000 2.700 93 R HA 0.332 4.675 4.340 0.005 0.000 0.399 93 R C -0.952 174.642 176.300 -1.177 0.000 1.115 93 R CA -0.222 55.108 56.100 -1.283 0.000 1.058 93 R CB 1.429 31.242 30.300 -0.812 0.000 1.389 93 R HN -0.021 nan 8.270 nan 0.000 0.582 94 V N 1.090 120.634 119.914 -0.618 0.000 2.638 94 V HA 0.404 4.526 4.120 0.005 0.000 0.306 94 V C -1.204 174.932 176.094 0.071 0.000 1.052 94 V CA -0.888 61.296 62.300 -0.193 0.000 0.885 94 V CB 2.158 33.954 31.823 -0.045 0.000 0.999 94 V HN 0.074 nan 8.190 nan 0.000 0.424 95 Y N 4.247 124.696 120.300 0.248 0.000 2.376 95 Y HA 0.703 5.256 4.550 0.005 0.000 0.340 95 Y C -0.101 175.836 175.900 0.063 0.000 0.965 95 Y CA -1.575 56.636 58.100 0.184 0.000 1.078 95 Y CB 1.977 40.540 38.460 0.172 0.000 1.193 95 Y HN 0.449 nan 8.280 nan 0.000 0.452 96 I N 4.036 124.703 120.570 0.162 0.000 2.418 96 I HA 0.336 4.509 4.170 0.005 0.000 0.287 96 I C -0.684 175.235 176.117 -0.329 0.000 1.008 96 I CA -0.775 60.464 61.300 -0.102 0.000 1.104 96 I CB 1.348 39.229 38.000 -0.199 0.000 1.264 96 I HN 0.472 nan 8.210 nan 0.000 0.438 97 N N 5.386 123.881 118.700 -0.342 0.000 2.438 97 N HA 0.370 5.113 4.740 0.005 0.000 0.282 97 N C -1.285 173.794 175.510 -0.719 0.000 1.037 97 N CA -0.286 52.490 53.050 -0.458 0.000 0.942 97 N CB 1.104 39.408 38.487 -0.306 0.000 1.136 97 N HN 0.322 nan 8.380 nan 0.000 0.481 98 Y N 1.589 121.604 120.300 -0.475 0.000 2.360 98 Y HA 0.394 4.946 4.550 0.004 0.000 0.337 98 Y C -0.596 174.926 175.900 -0.629 0.000 1.039 98 Y CA -0.568 57.318 58.100 -0.356 0.000 1.109 98 Y CB 1.046 39.436 38.460 -0.116 0.000 1.201 98 Y HN 0.375 nan 8.280 nan 0.000 0.458 99 Y N 1.176 121.471 120.300 -0.007 0.000 2.346 99 Y HA 0.268 4.821 4.550 0.005 0.000 0.332 99 Y C -0.703 175.214 175.900 0.028 0.000 0.985 99 Y CA -1.481 56.583 58.100 -0.059 0.000 1.112 99 Y CB 1.583 39.877 38.460 -0.276 0.000 1.170 99 Y HN 0.485 nan 8.280 nan 0.000 0.447 100 D N 4.096 124.603 120.400 0.178 0.000 2.359 100 D HA 0.285 4.928 4.640 0.005 0.000 0.230 100 D C -0.661 175.723 176.300 0.139 0.000 1.118 100 D CA -0.265 53.813 54.000 0.130 0.000 0.844 100 D CB 0.655 41.504 40.800 0.082 0.000 1.059 100 D HN 0.312 nan 8.370 nan 0.000 0.493 101 M N 2.663 122.344 119.600 0.134 0.000 2.277 101 M HA 0.228 4.710 4.480 0.005 0.000 0.350 101 M C 0.484 176.828 176.300 0.072 0.000 1.180 101 M CA -0.605 54.766 55.300 0.119 0.000 1.103 101 M CB 0.958 33.637 32.600 0.131 0.000 1.577 101 M HN 0.338 nan 8.290 nan 0.000 0.459 102 N N 1.235 119.978 118.700 0.072 0.000 2.520 102 N HA 0.191 4.933 4.740 0.005 0.000 0.273 102 N C 0.671 176.224 175.510 0.071 0.000 1.155 102 N CA 0.209 53.294 53.050 0.058 0.000 0.967 102 N CB 1.469 39.989 38.487 0.056 0.000 1.092 102 N HN 0.753 nan 8.380 nan 0.000 0.457 103 A N 4.004 126.864 122.820 0.066 0.000 1.986 103 A HA -0.179 4.144 4.320 0.005 0.000 0.220 103 A C 1.993 179.671 177.584 0.157 0.000 1.171 103 A CA 2.110 54.218 52.037 0.118 0.000 0.640 103 A CB -0.721 18.344 19.000 0.108 0.000 0.811 103 A HN 0.800 nan 8.150 nan 0.000 0.451 104 A N -0.696 122.188 122.820 0.106 0.000 2.168 104 A HA -0.055 4.267 4.320 0.005 0.000 0.215 104 A C 1.483 179.122 177.584 0.090 0.000 1.152 104 A CA 1.277 53.370 52.037 0.092 0.000 0.716 104 A CB -0.331 18.708 19.000 0.064 0.000 0.794 104 A HN 0.494 nan 8.150 nan 0.000 0.465 105 N N -0.443 118.315 118.700 0.097 0.000 2.235 105 N HA 0.170 4.912 4.740 0.005 0.000 0.209 105 N C -0.766 174.808 175.510 0.107 0.000 1.122 105 N CA 0.329 53.431 53.050 0.086 0.000 0.845 105 N CB 0.983 39.513 38.487 0.072 0.000 1.004 105 N HN 0.154 nan 8.380 nan 0.000 0.499 106 V N 0.284 120.297 119.914 0.166 0.000 2.376 106 V HA 0.601 4.724 4.120 0.005 0.000 0.287 106 V C 0.567 176.817 176.094 0.260 0.000 1.015 106 V CA -1.129 61.311 62.300 0.233 0.000 0.834 106 V CB 1.381 33.398 31.823 0.322 0.000 1.001 106 V HN 0.072 nan 8.190 nan 0.000 0.428 107 G N 3.108 112.016 108.800 0.180 0.000 2.400 107 G HA2 0.584 4.547 3.960 0.005 0.000 0.301 107 G HA3 0.584 4.547 3.960 0.005 0.000 0.301 107 G C -1.591 173.433 174.900 0.207 0.000 1.154 107 G CA -0.444 44.730 45.100 0.124 0.000 0.852 107 G HN 0.820 nan 8.290 nan 0.000 0.511 108 W N 2.011 123.221 121.300 -0.150 0.000 3.707 108 W HA 0.401 5.063 4.660 0.003 0.000 0.294 108 W C -0.030 176.383 176.519 -0.176 0.000 1.248 108 W CA -0.827 56.424 57.345 -0.156 0.000 1.217 108 W CB 0.552 29.858 29.460 -0.257 0.000 1.306 108 W HN 0.798 nan 8.180 nan 0.000 0.532 109 N N 3.920 122.013 118.700 -1.011 0.000 2.727 109 N HA -0.218 4.525 4.740 0.005 0.000 0.249 109 N C 0.993 176.203 175.510 -0.499 0.000 1.048 109 N CA 1.683 54.135 53.050 -0.998 0.000 0.714 109 N CB -0.968 36.453 38.487 -1.777 0.000 0.959 109 N HN 1.743 nan 8.380 nan 0.000 0.544 110 G N -1.792 106.824 108.800 -0.307 0.000 2.189 110 G HA2 -0.320 3.643 3.960 0.005 0.000 0.267 110 G HA3 -0.320 3.643 3.960 0.005 0.000 0.267 110 G C 0.043 174.859 174.900 -0.139 0.000 0.975 110 G CA 1.048 46.035 45.100 -0.188 0.000 0.644 110 G HN 0.764 nan 8.290 nan 0.000 0.537 111 S N -1.864 113.749 115.700 -0.146 0.000 3.144 111 S HA 0.875 5.348 4.470 0.005 0.000 0.325 111 S C 0.307 174.871 174.600 -0.060 0.000 1.161 111 S CA 1.064 59.211 58.200 -0.088 0.000 0.920 111 S CB 1.208 64.356 63.200 -0.087 0.000 1.340 111 S HN 1.344 nan 8.310 nan 0.000 0.681 112 T N -1.070 113.462 114.554 -0.036 0.000 2.883 112 T HA 0.629 4.981 4.350 0.005 0.000 0.284 112 T C -0.069 174.608 174.700 -0.038 0.000 1.041 112 T CA -0.392 61.708 62.100 -0.000 0.000 1.007 112 T CB 0.455 69.362 68.868 0.065 0.000 1.220 112 T HN 0.331 nan 8.240 nan 0.000 0.552 113 F N 0.835 120.851 119.950 0.111 0.000 2.789 113 F HA 0.540 5.069 4.527 0.003 0.000 0.300 113 F C 1.701 177.527 175.800 0.043 0.000 1.132 113 F CA -0.126 57.920 58.000 0.077 0.000 1.404 113 F CB -0.406 38.603 39.000 0.014 0.000 1.114 113 F HN 0.807 nan 8.300 nan 0.000 0.584 114 A N 0.000 122.933 122.820 0.189 0.000 2.254 114 A HA 0.000 4.323 4.320 0.005 0.000 0.244 114 A CA 0.000 52.110 52.037 0.122 0.000 0.836 114 A CB 0.000 19.055 19.000 0.091 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486