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 2jdp_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSAGTQTVNV LVNNETAATF SGQSTNNAVI DATA SEQUENCE GTQVLNSGSS GKVQVQVSVN GRPSDLVSAQ VILTNELNFA LVGSEDGTDN DATA SEQUENCE DYNDAVVVIN WPLG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 2 T N 2.811 117.342 114.554 -0.038 0.000 2.934 2 T HA 0.398 4.748 4.350 0.000 0.000 0.306 2 T C -0.145 174.508 174.700 -0.078 0.000 1.042 2 T CA 0.470 62.536 62.100 -0.056 0.000 1.145 2 T CB 0.070 68.898 68.868 -0.067 0.000 0.982 2 T HN 0.515 nan 8.240 nan 0.000 0.544 3 Q N 0.588 120.335 119.800 -0.088 0.000 2.423 3 Q HA 0.525 4.865 4.340 0.000 0.000 0.278 3 Q C 0.897 176.792 176.000 -0.175 0.000 1.097 3 Q CA -0.422 55.316 55.803 -0.108 0.000 0.809 3 Q CB 2.056 30.773 28.738 -0.034 0.000 1.391 3 Q HN 0.982 nan 8.270 nan 0.000 0.428 4 G N 0.155 108.781 108.800 -0.290 0.000 2.148 4 G HA2 -0.230 3.730 3.960 0.000 0.000 0.254 4 G HA3 -0.230 3.730 3.960 0.000 0.000 0.254 4 G C -0.220 174.274 174.900 -0.676 0.000 0.981 4 G CA 0.334 45.219 45.100 -0.357 0.000 0.670 4 G HN 0.327 nan 8.290 nan 0.000 0.528 5 V N 0.483 119.886 119.914 -0.851 0.000 2.448 5 V HA 0.829 4.949 4.120 0.000 0.000 0.295 5 V C -0.451 175.158 176.094 -0.809 0.000 1.025 5 V CA -0.669 61.262 62.300 -0.614 0.000 0.859 5 V CB 1.365 33.014 31.823 -0.290 0.000 0.988 5 V HN 0.243 nan 8.190 nan 0.000 0.431 6 F N 1.109 121.037 119.950 -0.037 0.000 2.569 6 F HA 0.515 5.042 4.527 -0.000 0.000 0.312 6 F C 0.370 176.110 175.800 -0.101 0.000 1.109 6 F CA -0.709 57.267 58.000 -0.040 0.000 0.919 6 F CB 2.191 41.169 39.000 -0.036 0.000 1.211 6 F HN 0.252 nan 8.300 nan 0.000 0.446 7 T N 4.570 119.189 114.554 0.108 0.000 2.738 7 T HA 0.562 4.912 4.350 0.000 0.000 0.298 7 T C -0.265 174.389 174.700 -0.075 0.000 0.962 7 T CA -0.307 61.791 62.100 -0.004 0.000 0.972 7 T CB 0.284 69.159 68.868 0.011 0.000 0.928 7 T HN 0.172 nan 8.240 nan 0.000 0.474 8 L N 5.281 126.344 121.223 -0.267 0.000 2.387 8 L HA 0.522 4.862 4.340 0.000 0.000 0.266 8 L C -2.026 174.659 176.870 -0.308 0.000 1.059 8 L CA -2.378 52.138 54.840 -0.541 0.000 0.801 8 L CB 0.175 41.664 42.059 -0.951 0.000 1.223 8 L HN 0.354 nan 8.230 nan 0.000 0.456 9 P HA 0.128 nan 4.420 nan 0.000 0.266 9 P C -1.004 176.215 177.300 -0.134 0.000 1.195 9 P CA -0.328 62.698 63.100 -0.124 0.000 0.768 9 P CB 0.380 32.046 31.700 -0.055 0.000 0.838 10 A N 3.247 126.024 122.820 -0.071 0.000 2.483 10 A HA 0.110 4.430 4.320 0.000 0.000 0.238 10 A C 0.719 178.279 177.584 -0.040 0.000 1.070 10 A CA -0.036 51.968 52.037 -0.055 0.000 0.770 10 A CB -0.740 18.242 19.000 -0.031 0.000 1.008 10 A HN 0.712 nan 8.150 nan 0.000 0.497 11 N N -0.213 118.471 118.700 -0.027 0.000 2.727 11 N HA -0.129 4.611 4.740 0.000 0.000 0.249 11 N C -0.499 175.009 175.510 -0.005 0.000 1.048 11 N CA 1.709 54.754 53.050 -0.009 0.000 0.714 11 N CB -1.437 37.046 38.487 -0.006 0.000 0.959 11 N HN 0.716 nan 8.380 nan 0.000 0.544 12 T N 0.396 114.945 114.554 -0.008 0.000 2.861 12 T HA 0.394 4.744 4.350 0.000 0.000 0.287 12 T C 0.576 175.314 174.700 0.064 0.000 1.003 12 T CA -0.694 61.407 62.100 0.002 0.000 0.977 12 T CB 1.895 70.721 68.868 -0.070 0.000 0.996 12 T HN 0.057 nan 8.240 nan 0.000 0.448 13 R N 1.906 122.443 120.500 0.063 0.000 2.543 13 R HA 0.545 4.885 4.340 0.000 0.000 0.277 13 R C -0.490 175.917 176.300 0.178 0.000 1.074 13 R CA -0.154 55.979 56.100 0.054 0.000 1.076 13 R CB 0.272 30.581 30.300 0.014 0.000 0.993 13 R HN 0.634 nan 8.270 nan 0.000 0.459 14 F N -1.798 118.152 119.950 0.001 0.000 2.626 14 F HA 0.667 5.194 4.527 0.000 0.000 0.311 14 F C -0.211 175.630 175.800 0.068 0.000 1.088 14 F CA -1.419 56.617 58.000 0.060 0.000 0.949 14 F CB 1.071 40.074 39.000 0.005 0.000 1.322 14 F HN 0.487 nan 8.300 nan 0.000 0.461 15 G N 0.788 109.734 108.800 0.243 0.000 2.389 15 G HA2 0.561 4.521 3.960 0.000 0.000 0.317 15 G HA3 0.561 4.521 3.960 0.000 0.000 0.317 15 G C -1.817 173.251 174.900 0.279 0.000 1.137 15 G CA -0.965 44.215 45.100 0.134 0.000 0.870 15 G HN 1.050 nan 8.290 nan 0.000 0.496 16 V N 1.299 121.337 119.914 0.207 0.000 2.686 16 V HA 0.835 4.955 4.120 0.000 0.000 0.306 16 V C -0.655 175.568 176.094 0.215 0.000 1.065 16 V CA -0.366 62.113 62.300 0.297 0.000 0.894 16 V CB 2.301 34.365 31.823 0.402 0.000 1.004 16 V HN 0.861 nan 8.190 nan 0.000 0.424 17 T N 5.771 120.404 114.554 0.130 0.000 2.971 17 T HA 0.810 5.160 4.350 0.000 0.000 0.304 17 T C -0.635 173.943 174.700 -0.203 0.000 1.038 17 T CA -0.024 61.984 62.100 -0.154 0.000 1.007 17 T CB 1.594 70.341 68.868 -0.201 0.000 1.055 17 T HN 1.180 nan 8.240 nan 0.000 0.451 18 A N 2.787 125.362 122.820 -0.408 0.000 2.365 18 A HA 0.943 5.263 4.320 0.000 0.000 0.318 18 A C -1.341 175.942 177.584 -0.501 0.000 1.091 18 A CA -0.683 51.223 52.037 -0.218 0.000 0.763 18 A CB 0.771 19.840 19.000 0.115 0.000 1.248 18 A HN 0.696 nan 8.150 nan 0.000 0.442 19 F N 0.586 120.561 119.950 0.041 0.000 2.546 19 F HA 0.724 5.251 4.527 0.000 0.000 0.320 19 F C 0.555 176.377 175.800 0.037 0.000 1.076 19 F CA -0.508 57.505 58.000 0.023 0.000 0.928 19 F CB 2.452 41.467 39.000 0.025 0.000 1.189 19 F HN 0.711 nan 8.300 nan 0.000 0.465 20 A N 1.758 124.698 122.820 0.200 0.000 2.350 20 A HA 0.733 5.053 4.320 0.000 0.000 0.324 20 A C -0.793 176.853 177.584 0.103 0.000 1.118 20 A CA -0.665 51.447 52.037 0.126 0.000 0.783 20 A CB 0.878 19.926 19.000 0.080 0.000 1.236 20 A HN 0.803 nan 8.150 nan 0.000 0.457 21 N N 1.110 119.855 118.700 0.075 0.000 2.697 21 N HA 0.282 5.022 4.740 0.000 0.000 0.253 21 N C -1.315 174.213 175.510 0.031 0.000 1.604 21 N CA 0.033 53.112 53.050 0.049 0.000 0.772 21 N CB 1.412 39.925 38.487 0.043 0.000 1.267 21 N HN 0.607 nan 8.380 nan 0.000 0.510 22 S N -0.821 114.896 115.700 0.027 0.000 2.547 22 S HA 0.581 5.051 4.470 0.000 0.000 0.270 22 S C 0.458 175.066 174.600 0.014 0.000 1.150 22 S CA -0.167 58.041 58.200 0.014 0.000 0.850 22 S CB 1.420 64.626 63.200 0.011 0.000 1.118 22 S HN 0.260 nan 8.310 nan 0.000 0.461 23 A N 2.186 125.010 122.820 0.008 0.000 2.067 23 A HA 0.339 4.659 4.320 0.000 0.000 0.219 23 A C 1.205 178.794 177.584 0.009 0.000 1.158 23 A CA 1.267 53.308 52.037 0.008 0.000 0.661 23 A CB -1.089 17.914 19.000 0.004 0.000 0.801 23 A HN 1.153 nan 8.150 nan 0.000 0.452 24 G N -1.017 107.788 108.800 0.008 0.000 2.400 24 G HA2 0.448 4.408 3.960 0.000 0.000 0.301 24 G HA3 0.448 4.408 3.960 0.000 0.000 0.301 24 G C -0.269 174.640 174.900 0.016 0.000 1.154 24 G CA -0.185 44.920 45.100 0.009 0.000 0.852 24 G HN 0.074 nan 8.290 nan 0.000 0.511 25 T N 2.720 117.284 114.554 0.017 0.000 2.853 25 T HA 0.143 4.493 4.350 0.000 0.000 0.298 25 T C 0.175 174.892 174.700 0.029 0.000 0.978 25 T CA 0.178 62.292 62.100 0.024 0.000 1.152 25 T CB 0.604 69.485 68.868 0.022 0.000 0.914 25 T HN 0.366 nan 8.240 nan 0.000 0.539 26 Q N 2.667 122.491 119.800 0.040 0.000 2.257 26 Q HA 0.356 4.696 4.340 0.000 0.000 0.255 26 Q C -0.211 175.825 176.000 0.060 0.000 0.920 26 Q CA -0.220 55.613 55.803 0.050 0.000 0.927 26 Q CB 1.553 30.330 28.738 0.065 0.000 1.229 26 Q HN 0.530 nan 8.270 nan 0.000 0.433 27 T N 1.831 116.417 114.554 0.053 0.000 2.770 27 T HA 0.446 4.797 4.350 0.000 0.000 0.283 27 T C -0.251 174.481 174.700 0.055 0.000 0.988 27 T CA -0.455 61.677 62.100 0.052 0.000 0.957 27 T CB 1.067 69.953 68.868 0.030 0.000 0.930 27 T HN 0.214 nan 8.240 nan 0.000 0.443 28 V N 5.239 125.195 119.914 0.070 0.000 2.384 28 V HA 0.432 4.552 4.120 0.000 0.000 0.287 28 V C -0.155 175.905 176.094 -0.057 0.000 1.020 28 V CA -1.009 61.325 62.300 0.056 0.000 0.850 28 V CB 1.309 33.229 31.823 0.163 0.000 0.987 28 V HN 0.772 nan 8.190 nan 0.000 0.436 29 N N 3.308 121.978 118.700 -0.049 0.000 2.400 29 N HA 0.553 5.293 4.740 0.000 0.000 0.288 29 N C -0.970 174.498 175.510 -0.070 0.000 1.024 29 N CA -0.328 52.665 53.050 -0.094 0.000 0.894 29 N CB 2.602 41.058 38.487 -0.052 0.000 1.173 29 N HN 0.376 nan 8.380 nan 0.000 0.487 30 V N 3.474 123.320 119.914 -0.113 0.000 2.357 30 V HA 0.419 4.540 4.120 0.000 0.000 0.284 30 V C 0.219 176.313 176.094 0.000 0.000 1.018 30 V CA -0.708 61.580 62.300 -0.019 0.000 0.841 30 V CB 1.246 33.063 31.823 -0.010 0.000 0.991 30 V HN 0.417 nan 8.190 nan 0.000 0.437 31 L N 5.021 126.262 121.223 0.030 0.000 2.325 31 L HA 0.691 5.031 4.340 0.000 0.000 0.279 31 L C -0.512 176.390 176.870 0.053 0.000 1.054 31 L CA -0.788 54.066 54.840 0.023 0.000 0.804 31 L CB 1.929 43.991 42.059 0.006 0.000 1.200 31 L HN 0.332 nan 8.230 nan 0.000 0.436 32 V N 2.300 122.241 119.914 0.045 0.000 2.444 32 V HA 0.239 4.359 4.120 0.000 0.000 0.294 32 V C 0.213 176.317 176.094 0.018 0.000 1.022 32 V CA -0.632 61.699 62.300 0.052 0.000 0.850 32 V CB 1.303 33.177 31.823 0.084 0.000 0.992 32 V HN 0.887 nan 8.190 nan 0.000 0.426 33 N N 4.993 123.695 118.700 0.003 0.000 2.707 33 N HA -0.231 4.509 4.740 0.000 0.000 0.253 33 N C 0.681 176.187 175.510 -0.007 0.000 0.998 33 N CA 1.190 54.236 53.050 -0.007 0.000 0.751 33 N CB -0.855 37.628 38.487 -0.007 0.000 0.920 33 N HN 0.885 nan 8.380 nan 0.000 0.539 34 N N -1.996 116.699 118.700 -0.008 0.000 2.800 34 N HA -0.200 4.540 4.740 0.000 0.000 0.250 34 N C -1.287 174.218 175.510 -0.009 0.000 1.078 34 N CA 1.280 54.324 53.050 -0.010 0.000 0.804 34 N CB -0.605 37.874 38.487 -0.013 0.000 1.135 34 N HN 0.592 nan 8.380 nan 0.000 0.565 35 E N 0.495 120.692 120.200 -0.006 0.000 2.210 35 E HA 0.283 4.633 4.350 0.000 0.000 0.266 35 E C -0.206 176.388 176.600 -0.011 0.000 0.883 35 E CA -0.328 56.067 56.400 -0.009 0.000 0.761 35 E CB 1.217 30.913 29.700 -0.008 0.000 1.156 35 E HN -0.034 nan 8.360 nan 0.000 0.412 36 T N 2.150 116.692 114.554 -0.020 0.000 2.831 36 T HA 0.144 4.494 4.350 0.000 0.000 0.291 36 T C 0.913 175.590 174.700 -0.038 0.000 0.981 36 T CA 0.501 62.581 62.100 -0.033 0.000 1.174 36 T CB 0.511 69.353 68.868 -0.042 0.000 0.929 36 T HN 0.553 nan 8.240 nan 0.000 0.532 37 A N 2.611 125.404 122.820 -0.045 0.000 2.259 37 A HA 0.730 5.050 4.320 0.000 0.000 0.213 37 A C 0.919 178.444 177.584 -0.098 0.000 1.209 37 A CA 0.351 52.357 52.037 -0.051 0.000 0.910 37 A CB 0.528 19.517 19.000 -0.019 0.000 0.946 37 A HN 0.981 nan 8.150 nan 0.000 0.497 38 A N -1.167 121.555 122.820 -0.164 0.000 2.574 38 A HA 0.665 4.985 4.320 0.000 0.000 0.297 38 A C -0.832 176.496 177.584 -0.428 0.000 1.062 38 A CA -0.260 51.596 52.037 -0.303 0.000 0.686 38 A CB 0.914 19.668 19.000 -0.411 0.000 1.285 38 A HN 0.141 nan 8.150 nan 0.000 0.403 39 T N 1.713 116.002 114.554 -0.443 0.000 2.928 39 T HA 0.672 5.022 4.350 0.000 0.000 0.296 39 T C -1.370 173.174 174.700 -0.259 0.000 1.000 39 T CA -0.073 61.818 62.100 -0.348 0.000 0.989 39 T CB 0.440 69.230 68.868 -0.129 0.000 1.005 39 T HN 0.382 nan 8.240 nan 0.000 0.442 40 F N 1.250 121.201 119.950 0.002 0.000 2.546 40 F HA 0.820 5.347 4.527 -0.000 0.000 0.320 40 F C 0.563 176.362 175.800 -0.002 0.000 1.076 40 F CA -1.247 56.749 58.000 -0.008 0.000 0.928 40 F CB 2.156 41.144 39.000 -0.019 0.000 1.189 40 F HN 0.473 nan 8.300 nan 0.000 0.465 41 S N 0.557 116.373 115.700 0.194 0.000 2.546 41 S HA 0.904 5.374 4.470 0.000 0.000 0.272 41 S C -0.679 173.963 174.600 0.071 0.000 1.140 41 S CA -0.019 58.244 58.200 0.105 0.000 0.920 41 S CB 1.575 64.817 63.200 0.070 0.000 1.083 41 S HN 1.302 nan 8.310 nan 0.000 0.476 42 G N 2.123 110.955 108.800 0.054 0.000 2.356 42 G HA2 0.468 4.428 3.960 0.000 0.000 0.294 42 G HA3 0.468 4.428 3.960 0.000 0.000 0.294 42 G C -2.380 172.541 174.900 0.035 0.000 1.423 42 G CA -0.419 44.702 45.100 0.035 0.000 0.806 42 G HN 0.654 nan 8.290 nan 0.000 0.527 43 Q N 0.047 119.863 119.800 0.028 0.000 2.285 43 Q HA 0.704 5.044 4.340 0.000 0.000 0.269 43 Q C -1.455 174.561 176.000 0.028 0.000 1.030 43 Q CA -0.618 55.202 55.803 0.028 0.000 0.788 43 Q CB 1.940 30.691 28.738 0.022 0.000 1.266 43 Q HN 0.931 nan 8.270 nan 0.000 0.438 44 S N 1.231 116.952 115.700 0.034 0.000 2.537 44 S HA 0.498 4.968 4.470 0.000 0.000 0.271 44 S C -0.188 174.433 174.600 0.035 0.000 1.148 44 S CA 0.060 58.282 58.200 0.035 0.000 0.868 44 S CB 1.308 64.536 63.200 0.046 0.000 1.115 44 S HN 0.643 nan 8.310 nan 0.000 0.461 45 T N 0.408 114.979 114.554 0.029 0.000 3.129 45 T HA 0.369 4.719 4.350 0.000 0.000 0.267 45 T C 0.094 174.809 174.700 0.025 0.000 1.018 45 T CA -0.338 61.777 62.100 0.025 0.000 0.903 45 T CB -0.330 68.548 68.868 0.017 0.000 1.067 45 T HN 0.454 nan 8.240 nan 0.000 0.549 46 N N 2.091 120.811 118.700 0.032 0.000 2.433 46 N HA 0.195 4.935 4.740 0.000 0.000 0.270 46 N C -0.009 175.529 175.510 0.048 0.000 1.354 46 N CA -0.193 52.875 53.050 0.030 0.000 0.889 46 N CB 0.487 38.989 38.487 0.025 0.000 1.285 46 N HN 0.307 nan 8.380 nan 0.000 0.503 47 N N 0.629 119.370 118.700 0.068 0.000 2.741 47 N HA -0.201 4.539 4.740 0.000 0.000 0.250 47 N C -0.357 175.277 175.510 0.207 0.000 1.115 47 N CA 0.679 53.800 53.050 0.118 0.000 0.724 47 N CB -1.017 37.487 38.487 0.028 0.000 1.090 47 N HN 0.462 nan 8.380 nan 0.000 0.558 48 A N -0.547 122.355 122.820 0.137 0.000 2.498 48 A HA 0.356 4.676 4.320 0.000 0.000 0.239 48 A C 0.681 178.327 177.584 0.104 0.000 1.068 48 A CA 0.048 52.150 52.037 0.108 0.000 0.766 48 A CB 0.537 19.566 19.000 0.049 0.000 1.003 48 A HN 0.286 nan 8.150 nan 0.000 0.497 49 V N 4.023 123.949 119.914 0.020 0.000 2.450 49 V HA 0.001 4.121 4.120 0.000 0.000 0.281 49 V C 1.363 177.338 176.094 -0.197 0.000 1.019 49 V CA 1.098 63.269 62.300 -0.215 0.000 1.062 49 V CB 0.009 31.685 31.823 -0.246 0.000 0.979 49 V HN 0.783 nan 8.190 nan 0.000 0.477 50 I N 2.273 122.702 120.570 -0.235 0.000 3.860 50 I HA 0.634 4.804 4.170 0.000 0.000 0.319 50 I C 0.822 176.751 176.117 -0.313 0.000 1.279 50 I CA 0.424 61.624 61.300 -0.167 0.000 1.220 50 I CB 0.261 38.237 38.000 -0.040 0.000 1.027 50 I HN 0.613 nan 8.210 nan 0.000 0.428 51 G N -0.192 108.209 108.800 -0.665 0.000 2.411 51 G HA2 0.471 4.431 3.960 0.000 0.000 0.295 51 G HA3 0.471 4.431 3.960 0.000 0.000 0.295 51 G C -1.484 172.597 174.900 -1.365 0.000 1.542 51 G CA -0.162 44.193 45.100 -1.243 0.000 0.814 51 G HN 0.023 nan 8.290 nan 0.000 0.557 52 T N -0.767 113.194 114.554 -0.987 0.000 2.932 52 T HA 0.741 5.091 4.350 0.000 0.000 0.318 52 T C -1.229 173.395 174.700 -0.126 0.000 1.265 52 T CA -0.342 61.469 62.100 -0.481 0.000 1.036 52 T CB 1.991 70.686 68.868 -0.288 0.000 1.209 52 T HN 0.922 nan 8.240 nan 0.000 0.484 53 Q N 1.798 121.637 119.800 0.066 0.000 2.578 53 Q HA 0.645 4.985 4.340 0.000 0.000 0.284 53 Q C -2.077 173.919 176.000 -0.007 0.000 0.960 53 Q CA -0.779 55.078 55.803 0.091 0.000 0.809 53 Q CB 2.155 31.037 28.738 0.239 0.000 1.462 53 Q HN 0.546 nan 8.270 nan 0.000 0.392 54 V N 3.321 123.190 119.914 -0.077 0.000 2.417 54 V HA 0.566 4.686 4.120 0.000 0.000 0.291 54 V C -0.381 175.541 176.094 -0.287 0.000 1.024 54 V CA -0.439 61.753 62.300 -0.180 0.000 0.861 54 V CB 1.280 33.037 31.823 -0.110 0.000 0.985 54 V HN 0.635 nan 8.190 nan 0.000 0.436 55 L N 3.439 124.302 121.223 -0.600 0.000 2.279 55 L HA 0.662 5.002 4.340 0.000 0.000 0.262 55 L C -0.259 176.270 176.870 -0.569 0.000 1.019 55 L CA -0.770 53.688 54.840 -0.638 0.000 0.823 55 L CB 2.135 43.685 42.059 -0.848 0.000 1.358 55 L HN 0.537 nan 8.230 nan 0.000 0.432 56 N N -0.455 118.106 118.700 -0.233 0.000 2.372 56 N HA 0.129 4.869 4.740 0.000 0.000 0.291 56 N C 0.480 176.093 175.510 0.173 0.000 1.024 56 N CA -0.124 52.915 53.050 -0.018 0.000 0.873 56 N CB 2.084 40.558 38.487 -0.022 0.000 1.206 56 N HN 0.671 nan 8.380 nan 0.000 0.486 57 S N 1.761 117.615 115.700 0.257 0.000 2.507 57 S HA 0.109 4.579 4.470 0.000 0.000 0.235 57 S C 1.147 175.776 174.600 0.048 0.000 0.988 57 S CA 0.542 58.837 58.200 0.159 0.000 0.944 57 S CB -0.675 62.481 63.200 -0.072 0.000 0.762 57 S HN 1.016 nan 8.310 nan 0.000 0.526 58 G N 0.849 109.671 108.800 0.036 0.000 2.752 58 G HA2 -0.260 3.700 3.960 0.000 0.000 0.234 58 G HA3 -0.260 3.700 3.960 0.000 0.000 0.234 58 G C 0.628 175.524 174.900 -0.006 0.000 1.367 58 G CA -0.149 44.958 45.100 0.011 0.000 0.879 58 G HN 0.520 nan 8.290 nan 0.000 0.563 59 S N -0.124 115.572 115.700 -0.007 0.000 2.383 59 S HA -0.150 4.320 4.470 0.000 0.000 0.229 59 S C 2.726 177.317 174.600 -0.017 0.000 1.030 59 S CA 2.542 60.736 58.200 -0.011 0.000 1.002 59 S CB -0.360 62.835 63.200 -0.008 0.000 0.829 59 S HN 1.846 nan 8.310 nan 0.000 0.467 60 S N 0.251 115.940 115.700 -0.018 0.000 2.501 60 S HA 0.309 4.779 4.470 0.000 0.000 0.220 60 S C 1.725 176.301 174.600 -0.039 0.000 0.997 60 S CA 0.859 59.044 58.200 -0.024 0.000 0.919 60 S CB -0.280 62.907 63.200 -0.021 0.000 0.778 60 S HN 0.778 nan 8.310 nan 0.000 0.523 61 G N 1.532 110.301 108.800 -0.052 0.000 2.189 61 G HA2 -0.356 3.604 3.960 0.000 0.000 0.267 61 G HA3 -0.356 3.604 3.960 0.000 0.000 0.267 61 G C 0.030 174.862 174.900 -0.114 0.000 0.975 61 G CA 0.673 45.714 45.100 -0.098 0.000 0.644 61 G HN 0.783 nan 8.290 nan 0.000 0.537 62 K N 0.485 120.844 120.400 -0.070 0.000 2.339 62 K HA 0.518 4.838 4.320 0.000 0.000 0.286 62 K C -0.368 176.195 176.600 -0.061 0.000 1.050 62 K CA -0.359 55.891 56.287 -0.061 0.000 0.956 62 K CB 0.755 33.232 32.500 -0.039 0.000 0.990 62 K HN 0.065 nan 8.250 nan 0.000 0.475 63 V N 4.554 124.427 119.914 -0.069 0.000 2.588 63 V HA 0.310 4.430 4.120 0.000 0.000 0.304 63 V C -0.808 175.296 176.094 0.017 0.000 1.042 63 V CA -0.831 61.443 62.300 -0.044 0.000 0.877 63 V CB 1.658 33.349 31.823 -0.219 0.000 0.996 63 V HN 0.859 nan 8.190 nan 0.000 0.425 64 Q N 2.701 122.520 119.800 0.032 0.000 2.372 64 Q HA 0.757 5.097 4.340 0.000 0.000 0.273 64 Q C -2.074 173.964 176.000 0.063 0.000 1.078 64 Q CA -0.511 55.297 55.803 0.007 0.000 0.806 64 Q CB 2.677 31.394 28.738 -0.034 0.000 1.332 64 Q HN 0.559 nan 8.270 nan 0.000 0.435 65 V N 3.416 123.379 119.914 0.081 0.000 2.435 65 V HA 0.439 4.559 4.120 0.000 0.000 0.290 65 V C -0.651 175.478 176.094 0.059 0.000 1.030 65 V CA -0.510 61.855 62.300 0.108 0.000 0.881 65 V CB 1.700 33.647 31.823 0.205 0.000 0.983 65 V HN 0.804 nan 8.190 nan 0.000 0.445 66 Q N 2.780 122.608 119.800 0.046 0.000 2.375 66 Q HA 0.755 5.095 4.340 0.000 0.000 0.271 66 Q C -1.589 174.436 176.000 0.042 0.000 1.074 66 Q CA -0.684 55.139 55.803 0.033 0.000 0.808 66 Q CB 3.046 31.791 28.738 0.012 0.000 1.327 66 Q HN 0.556 nan 8.270 nan 0.000 0.441 67 V N 1.130 121.072 119.914 0.047 0.000 2.656 67 V HA 0.616 4.736 4.120 0.000 0.000 0.307 67 V C -0.613 175.500 176.094 0.032 0.000 1.051 67 V CA -0.545 61.785 62.300 0.050 0.000 0.893 67 V CB 2.122 33.985 31.823 0.068 0.000 0.999 67 V HN 0.735 nan 8.190 nan 0.000 0.426 68 S N 2.159 117.876 115.700 0.027 0.000 2.569 68 S HA 0.872 5.342 4.470 0.000 0.000 0.280 68 S C -1.080 173.531 174.600 0.017 0.000 1.111 68 S CA -0.583 57.628 58.200 0.018 0.000 0.887 68 S CB 2.217 65.425 63.200 0.013 0.000 1.095 68 S HN 0.510 nan 8.310 nan 0.000 0.476 69 V N 2.564 122.484 119.914 0.010 0.000 2.711 69 V HA 0.446 4.566 4.120 0.000 0.000 0.304 69 V C -0.315 175.782 176.094 0.005 0.000 1.097 69 V CA -1.041 61.264 62.300 0.009 0.000 0.906 69 V CB 1.463 33.288 31.823 0.003 0.000 1.015 69 V HN 1.099 nan 8.190 nan 0.000 0.427 70 N N 3.217 121.921 118.700 0.006 0.000 2.727 70 N HA -0.229 4.511 4.740 0.000 0.000 0.249 70 N C 1.091 176.603 175.510 0.003 0.000 1.048 70 N CA 0.660 53.713 53.050 0.004 0.000 0.714 70 N CB -0.688 37.801 38.487 0.002 0.000 0.959 70 N HN 1.598 nan 8.380 nan 0.000 0.544 71 G N -0.674 108.129 108.800 0.005 0.000 2.168 71 G HA2 -0.377 3.583 3.960 0.000 0.000 0.263 71 G HA3 -0.377 3.583 3.960 0.000 0.000 0.263 71 G C 0.042 174.944 174.900 0.003 0.000 0.977 71 G CA 0.677 45.779 45.100 0.004 0.000 0.659 71 G HN 0.530 nan 8.290 nan 0.000 0.533 72 R N 0.463 120.965 120.500 0.003 0.000 2.480 72 R HA 0.457 4.797 4.340 0.000 0.000 0.306 72 R C -2.816 173.487 176.300 0.004 0.000 0.958 72 R CA -2.084 54.017 56.100 0.002 0.000 0.861 72 R CB 1.955 32.255 30.300 -0.000 0.000 1.171 72 R HN 0.031 nan 8.270 nan 0.000 0.445 73 P HA 0.020 nan 4.420 nan 0.000 0.268 73 P C -0.688 176.617 177.300 0.009 0.000 1.204 73 P CA 0.221 63.327 63.100 0.009 0.000 0.768 73 P CB 0.830 32.536 31.700 0.010 0.000 0.842 74 S N 1.371 117.078 115.700 0.012 0.000 2.616 74 S HA 0.202 4.673 4.470 0.000 0.000 0.277 74 S C -0.095 174.524 174.600 0.031 0.000 1.234 74 S CA -0.401 57.801 58.200 0.004 0.000 1.028 74 S CB 0.386 63.584 63.200 -0.003 0.000 0.988 74 S HN 0.462 nan 8.310 nan 0.000 0.522 75 D N 1.108 121.530 120.400 0.036 0.000 2.382 75 D HA 0.330 4.970 4.640 0.000 0.000 0.245 75 D C -0.739 175.695 176.300 0.223 0.000 1.120 75 D CA 0.070 54.145 54.000 0.125 0.000 0.890 75 D CB 0.365 41.275 40.800 0.183 0.000 1.201 75 D HN 0.282 nan 8.370 nan 0.000 0.433 76 L N 2.695 124.046 121.223 0.215 0.000 2.333 76 L HA 0.657 4.997 4.340 0.000 0.000 0.269 76 L C -0.518 176.452 176.870 0.168 0.000 1.010 76 L CA -1.324 53.650 54.840 0.224 0.000 0.818 76 L CB 1.918 44.050 42.059 0.121 0.000 1.306 76 L HN 0.172 nan 8.230 nan 0.000 0.430 77 V N 1.222 121.218 119.914 0.138 0.000 2.735 77 V HA 0.824 4.944 4.120 0.000 0.000 0.310 77 V C -0.624 175.519 176.094 0.081 0.000 1.061 77 V CA -0.001 62.300 62.300 0.002 0.000 0.913 77 V CB 2.254 33.954 31.823 -0.205 0.000 1.005 77 V HN 0.984 nan 8.190 nan 0.000 0.428 78 S N 4.393 120.141 115.700 0.080 0.000 2.596 78 S HA 1.015 5.485 4.470 0.000 0.000 0.270 78 S C -0.737 173.973 174.600 0.182 0.000 1.155 78 S CA -0.167 58.146 58.200 0.189 0.000 0.827 78 S CB 1.851 65.202 63.200 0.251 0.000 1.130 78 S HN 2.187 nan 8.310 nan 0.000 0.467 79 A N 0.480 123.459 122.820 0.266 0.000 2.586 79 A HA 0.789 5.109 4.320 0.000 0.000 0.290 79 A C -1.730 175.991 177.584 0.228 0.000 1.086 79 A CA -0.695 51.473 52.037 0.218 0.000 0.665 79 A CB 1.507 20.569 19.000 0.103 0.000 1.279 79 A HN 0.951 nan 8.150 nan 0.000 0.423 80 Q N 0.389 120.295 119.800 0.176 0.000 2.337 80 Q HA 0.678 5.018 4.340 0.000 0.000 0.266 80 Q C -1.951 174.081 176.000 0.052 0.000 1.023 80 Q CA -0.627 55.231 55.803 0.092 0.000 0.829 80 Q CB 2.132 30.958 28.738 0.147 0.000 1.306 80 Q HN 1.098 nan 8.270 nan 0.000 0.449 81 V N 5.632 125.564 119.914 0.029 0.000 2.789 81 V HA 0.602 4.722 4.120 0.000 0.000 0.311 81 V C -1.309 174.804 176.094 0.032 0.000 1.073 81 V CA -0.641 61.674 62.300 0.025 0.000 0.921 81 V CB 1.965 33.787 31.823 -0.002 0.000 1.009 81 V HN 0.809 nan 8.190 nan 0.000 0.426 82 I N 6.960 127.530 120.570 0.001 0.000 2.436 82 I HA 0.466 4.636 4.170 0.000 0.000 0.289 82 I C -0.712 175.406 176.117 0.002 0.000 1.010 82 I CA -0.533 60.745 61.300 -0.037 0.000 1.098 82 I CB 1.755 39.719 38.000 -0.060 0.000 1.266 82 I HN 0.353 nan 8.210 nan 0.000 0.434 83 L N 4.700 125.936 121.223 0.021 0.000 2.325 83 L HA 0.357 4.697 4.340 0.000 0.000 0.278 83 L C 1.078 177.947 176.870 -0.002 0.000 1.023 83 L CA -0.564 54.292 54.840 0.027 0.000 0.811 83 L CB 1.656 43.762 42.059 0.079 0.000 1.249 83 L HN 0.716 nan 8.230 nan 0.000 0.431 84 T N 2.139 116.692 114.554 -0.002 0.000 3.799 84 T HA -0.269 4.082 4.350 0.000 0.000 0.358 84 T C 0.970 175.662 174.700 -0.013 0.000 0.759 84 T CA 1.278 63.375 62.100 -0.006 0.000 1.869 84 T CB -1.199 67.667 68.868 -0.004 0.000 1.837 84 T HN 0.893 nan 8.240 nan 0.000 0.762 85 N N -0.525 118.165 118.700 -0.016 0.000 2.708 85 N HA -0.209 4.531 4.740 0.000 0.000 0.251 85 N C 0.289 175.782 175.510 -0.027 0.000 1.123 85 N CA 2.321 55.361 53.050 -0.016 0.000 0.739 85 N CB -0.728 37.756 38.487 -0.005 0.000 1.113 85 N HN 0.926 nan 8.380 nan 0.000 0.561 86 E N -1.525 118.643 120.200 -0.054 0.000 2.640 86 E HA 0.249 4.599 4.350 0.000 0.000 0.197 86 E C -0.797 175.710 176.600 -0.153 0.000 0.925 86 E CA -0.104 56.253 56.400 -0.070 0.000 1.604 86 E CB 0.040 29.716 29.700 -0.040 0.000 1.769 86 E HN 0.231 nan 8.360 nan 0.000 0.965 87 L N 2.327 123.445 121.223 -0.176 0.000 2.265 87 L HA 0.600 4.940 4.340 0.000 0.000 0.289 87 L C -1.481 175.114 176.870 -0.457 0.000 1.033 87 L CA -0.317 54.343 54.840 -0.300 0.000 0.814 87 L CB 1.071 43.029 42.059 -0.167 0.000 1.203 87 L HN 0.005 nan 8.230 nan 0.000 0.423 88 N N 4.648 122.835 118.700 -0.855 0.000 2.362 88 N HA 0.639 5.379 4.740 0.000 0.000 0.298 88 N C -1.589 173.228 175.510 -1.155 0.000 1.048 88 N CA -0.071 52.323 53.050 -1.094 0.000 0.858 88 N CB 1.239 38.431 38.487 -2.157 0.000 1.218 88 N HN 0.328 nan 8.380 nan 0.000 0.488 89 F N 0.719 120.355 119.950 -0.524 0.000 2.529 89 F HA 0.684 5.210 4.527 -0.001 0.000 0.320 89 F C -0.017 175.606 175.800 -0.295 0.000 1.118 89 F CA -1.086 56.726 58.000 -0.312 0.000 0.915 89 F CB 1.707 40.603 39.000 -0.174 0.000 1.161 89 F HN 0.376 nan 8.300 nan 0.000 0.445 90 A N 5.079 127.828 122.820 -0.118 0.000 2.287 90 A HA 0.867 5.187 4.320 0.000 0.000 0.317 90 A C -1.188 176.260 177.584 -0.228 0.000 1.220 90 A CA -0.543 51.220 52.037 -0.456 0.000 0.835 90 A CB 0.565 18.835 19.000 -1.217 0.000 1.180 90 A HN 0.795 nan 8.150 nan 0.000 0.500 91 L N 2.861 124.066 121.223 -0.029 0.000 2.365 91 L HA 0.732 5.072 4.340 0.000 0.000 0.273 91 L C -0.879 176.134 176.870 0.238 0.000 1.000 91 L CA -0.940 53.973 54.840 0.122 0.000 0.819 91 L CB 2.098 44.211 42.059 0.090 0.000 1.284 91 L HN 0.408 nan 8.230 nan 0.000 0.418 92 V N 1.185 121.245 119.914 0.243 0.000 2.709 92 V HA 0.795 4.915 4.120 0.000 0.000 0.308 92 V C 0.134 176.356 176.094 0.214 0.000 1.062 92 V CA -0.494 61.962 62.300 0.261 0.000 0.901 92 V CB 1.989 33.991 31.823 0.298 0.000 1.003 92 V HN 0.875 nan 8.190 nan 0.000 0.425 93 G N 1.914 110.840 108.800 0.210 0.000 2.498 93 G HA2 0.803 4.763 3.960 0.000 0.000 0.312 93 G HA3 0.803 4.763 3.960 0.000 0.000 0.312 93 G C -0.712 174.361 174.900 0.289 0.000 1.230 93 G CA -0.362 44.878 45.100 0.233 0.000 0.968 93 G HN 1.013 nan 8.290 nan 0.000 0.481 94 S N -0.612 115.217 115.700 0.215 0.000 2.546 94 S HA 0.705 5.175 4.470 0.000 0.000 0.274 94 S C -1.373 173.137 174.600 -0.150 0.000 1.121 94 S CA -0.858 57.407 58.200 0.109 0.000 0.887 94 S CB 2.618 65.868 63.200 0.084 0.000 1.094 94 S HN 0.630 nan 8.310 nan 0.000 0.474 95 E N 0.757 120.727 120.200 -0.384 0.000 2.218 95 E HA 0.441 4.791 4.350 0.000 0.000 0.263 95 E C -0.643 175.801 176.600 -0.260 0.000 0.879 95 E CA -0.576 55.487 56.400 -0.562 0.000 0.762 95 E CB 1.453 30.375 29.700 -1.297 0.000 1.166 95 E HN 0.724 nan 8.360 nan 0.000 0.415 96 D N 2.309 122.609 120.400 -0.166 0.000 2.379 96 D HA 0.231 4.871 4.640 0.000 0.000 0.208 96 D C 0.807 177.063 176.300 -0.073 0.000 1.065 96 D CA 0.332 54.280 54.000 -0.087 0.000 0.848 96 D CB 0.574 41.345 40.800 -0.048 0.000 0.949 96 D HN 0.396 nan 8.370 nan 0.000 0.509 97 G N -0.303 108.440 108.800 -0.095 0.000 3.265 97 G HA2 0.350 4.310 3.960 0.000 0.000 0.171 97 G HA3 0.350 4.310 3.960 0.000 0.000 0.171 97 G C 0.604 175.470 174.900 -0.056 0.000 1.110 97 G CA 0.190 45.254 45.100 -0.060 0.000 0.855 97 G HN 0.152 nan 8.290 nan 0.000 0.658 98 T N -2.008 112.523 114.554 -0.039 0.000 2.969 98 T HA 0.088 4.438 4.350 0.000 0.000 0.250 98 T C 1.398 176.090 174.700 -0.012 0.000 1.021 98 T CA 1.414 63.502 62.100 -0.020 0.000 1.003 98 T CB 0.232 69.095 68.868 -0.009 0.000 1.040 98 T HN 0.369 nan 8.240 nan 0.000 0.492 99 D N 1.526 121.914 120.400 -0.020 0.000 2.323 99 D HA -0.017 4.623 4.640 0.000 0.000 0.209 99 D C 0.282 176.592 176.300 0.018 0.000 0.973 99 D CA 0.126 54.125 54.000 -0.001 0.000 0.874 99 D CB -0.765 40.033 40.800 -0.003 0.000 0.930 99 D HN 0.325 nan 8.370 nan 0.000 0.521 100 N N 1.434 120.133 118.700 -0.002 0.000 2.758 100 N HA -0.148 4.593 4.740 0.000 0.000 0.248 100 N C -0.145 175.464 175.510 0.166 0.000 1.076 100 N CA 1.140 54.241 53.050 0.085 0.000 0.696 100 N CB -1.594 37.002 38.487 0.182 0.000 0.979 100 N HN 0.588 nan 8.380 nan 0.000 0.550 101 D N -1.371 119.069 120.400 0.066 0.000 2.323 101 D HA -0.093 4.547 4.640 0.000 0.000 0.209 101 D C 0.708 177.122 176.300 0.190 0.000 0.973 101 D CA 0.213 54.274 54.000 0.102 0.000 0.874 101 D CB -0.411 40.415 40.800 0.044 0.000 0.930 101 D HN 0.534 nan 8.370 nan 0.000 0.521 102 Y N 0.488 120.801 120.300 0.023 0.000 3.875 102 Y HA -0.300 4.251 4.550 0.001 0.000 0.216 102 Y C 0.709 176.632 175.900 0.039 0.000 1.148 102 Y CA 0.814 58.933 58.100 0.032 0.000 1.629 102 Y CB -2.207 36.272 38.460 0.032 0.000 1.506 102 Y HN 0.350 nan 8.280 nan 0.000 0.629 103 N N -2.001 116.747 118.700 0.079 0.000 2.187 103 N HA 0.036 4.776 4.740 0.000 0.000 0.212 103 N C 0.717 176.261 175.510 0.057 0.000 1.152 103 N CA 0.582 53.677 53.050 0.074 0.000 0.872 103 N CB 0.176 38.694 38.487 0.051 0.000 1.025 103 N HN 0.220 nan 8.380 nan 0.000 0.514 104 D N 1.174 121.587 120.400 0.022 0.000 2.097 104 D HA -0.024 4.616 4.640 0.000 0.000 0.195 104 D C 0.241 176.576 176.300 0.058 0.000 0.989 104 D CA 1.344 55.355 54.000 0.018 0.000 0.827 104 D CB 0.049 40.833 40.800 -0.027 0.000 0.966 104 D HN 0.490 nan 8.370 nan 0.000 0.456 105 A N 0.356 123.224 122.820 0.080 0.000 2.356 105 A HA 0.553 4.873 4.320 0.000 0.000 0.310 105 A C -0.771 176.913 177.584 0.166 0.000 1.075 105 A CA -0.535 51.578 52.037 0.127 0.000 0.746 105 A CB 1.981 21.053 19.000 0.120 0.000 1.221 105 A HN -0.072 nan 8.150 nan 0.000 0.443 106 V N 2.893 122.944 119.914 0.228 0.000 2.417 106 V HA 0.543 4.663 4.120 0.000 0.000 0.291 106 V C -0.497 175.809 176.094 0.352 0.000 1.024 106 V CA -0.435 62.024 62.300 0.265 0.000 0.861 106 V CB 1.604 33.564 31.823 0.229 0.000 0.985 106 V HN 0.673 nan 8.190 nan 0.000 0.436 107 V N 5.455 125.548 119.914 0.298 0.000 2.531 107 V HA 0.532 4.652 4.120 0.000 0.000 0.301 107 V C -0.428 175.838 176.094 0.286 0.000 1.034 107 V CA -0.638 61.837 62.300 0.291 0.000 0.865 107 V CB 2.088 34.070 31.823 0.264 0.000 0.995 107 V HN 0.574 nan 8.190 nan 0.000 0.424 108 V N 6.268 126.363 119.914 0.301 0.000 2.409 108 V HA 0.538 4.658 4.120 0.000 0.000 0.291 108 V C -0.263 175.977 176.094 0.243 0.000 1.020 108 V CA -0.375 62.090 62.300 0.276 0.000 0.848 108 V CB 1.783 33.815 31.823 0.349 0.000 0.990 108 V HN 0.694 nan 8.190 nan 0.000 0.430 109 I N 6.270 126.957 120.570 0.194 0.000 2.404 109 I HA 0.522 4.692 4.170 0.000 0.000 0.293 109 I C -0.436 175.801 176.117 0.200 0.000 0.992 109 I CA -0.362 61.076 61.300 0.230 0.000 1.149 109 I CB 1.774 39.852 38.000 0.130 0.000 1.315 109 I HN 0.772 nan 8.210 nan 0.000 0.446 110 N N 6.404 125.249 118.700 0.241 0.000 2.235 110 N HA 0.526 5.266 4.740 0.000 0.000 0.293 110 N C -1.735 173.913 175.510 0.230 0.000 1.083 110 N CA -0.704 52.355 53.050 0.014 0.000 0.801 110 N CB 2.385 40.769 38.487 -0.172 0.000 1.559 110 N HN 0.741 nan 8.380 nan 0.000 0.472 111 W N -0.144 121.052 121.300 -0.173 0.000 3.066 111 W HA 0.660 5.321 4.660 0.001 0.000 0.330 111 W C -3.144 173.294 176.519 -0.135 0.000 1.253 111 W CA -1.559 55.734 57.345 -0.085 0.000 1.187 111 W CB 0.419 29.876 29.460 -0.005 0.000 1.434 111 W HN 0.290 nan 8.180 nan 0.000 0.572 112 P HA 0.265 nan 4.420 nan 0.000 0.274 112 P C -0.471 176.888 177.300 0.099 0.000 1.246 112 P CA -0.010 63.213 63.100 0.205 0.000 0.795 112 P CB 1.655 33.438 31.700 0.139 0.000 1.006 113 L N -0.212 121.078 121.223 0.112 0.000 2.544 113 L HA 0.695 5.035 4.340 0.000 0.000 0.256 113 L C 1.199 178.092 176.870 0.039 0.000 1.097 113 L CA -0.287 54.589 54.840 0.061 0.000 0.812 113 L CB 0.211 42.306 42.059 0.061 0.000 1.440 113 L HN 0.747 nan 8.230 nan 0.000 0.496 114 G N 0.000 108.814 108.800 0.024 0.000 5.446 114 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 114 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 114 G CA 0.000 45.110 45.100 0.017 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925