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 2jdu_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSNTQTVNV 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 52.024 52.037 -0.022 0.000 0.836 1 A CB 0.000 18.985 19.000 -0.024 0.000 0.831 2 T N 2.689 117.220 114.554 -0.038 0.000 2.940 2 T HA 0.438 4.780 4.350 -0.014 0.000 0.309 2 T C -0.149 174.505 174.700 -0.077 0.000 1.056 2 T CA 0.351 62.419 62.100 -0.054 0.000 1.137 2 T CB 0.160 68.989 68.868 -0.066 0.000 0.976 2 T HN 0.513 nan 8.240 nan 0.000 0.547 3 Q N 0.546 120.297 119.800 -0.083 0.000 2.451 3 Q HA 0.536 4.868 4.340 -0.014 0.000 0.281 3 Q C 0.909 176.812 176.000 -0.163 0.000 1.099 3 Q CA -0.501 55.237 55.803 -0.108 0.000 0.806 3 Q CB 2.041 30.759 28.738 -0.035 0.000 1.419 3 Q HN 0.975 nan 8.270 nan 0.000 0.427 4 G N 0.000 108.637 108.800 -0.271 0.000 2.148 4 G HA2 -0.229 3.723 3.960 -0.014 0.000 0.254 4 G HA3 -0.229 3.723 3.960 -0.014 0.000 0.254 4 G C -0.209 174.334 174.900 -0.595 0.000 0.981 4 G CA 0.312 45.234 45.100 -0.298 0.000 0.670 4 G HN 0.321 nan 8.290 nan 0.000 0.528 5 V N 0.538 119.973 119.914 -0.799 0.000 2.417 5 V HA 0.823 4.935 4.120 -0.014 0.000 0.291 5 V C -0.361 175.215 176.094 -0.863 0.000 1.024 5 V CA -0.685 61.251 62.300 -0.605 0.000 0.861 5 V CB 1.294 32.946 31.823 -0.286 0.000 0.985 5 V HN 0.243 nan 8.190 nan 0.000 0.436 6 F N 1.020 120.949 119.950 -0.035 0.000 2.565 6 F HA 0.538 5.057 4.527 -0.014 0.000 0.313 6 F C 0.402 176.145 175.800 -0.096 0.000 1.091 6 F CA -0.723 57.257 58.000 -0.033 0.000 0.915 6 F CB 2.173 41.162 39.000 -0.019 0.000 1.208 6 F HN 0.254 nan 8.300 nan 0.000 0.453 7 T N 4.528 119.154 114.554 0.121 0.000 2.738 7 T HA 0.548 4.890 4.350 -0.014 0.000 0.298 7 T C -0.240 174.435 174.700 -0.042 0.000 0.962 7 T CA -0.339 61.767 62.100 0.009 0.000 0.972 7 T CB 0.212 69.092 68.868 0.020 0.000 0.928 7 T HN 0.162 nan 8.240 nan 0.000 0.474 8 L N 5.627 126.701 121.223 -0.249 0.000 2.416 8 L HA 0.508 4.839 4.340 -0.014 0.000 0.262 8 L C -1.784 174.926 176.870 -0.266 0.000 1.093 8 L CA -2.243 52.297 54.840 -0.500 0.000 0.801 8 L CB 0.025 41.501 42.059 -0.972 0.000 1.191 8 L HN 0.362 nan 8.230 nan 0.000 0.459 9 P HA 0.097 nan 4.420 nan 0.000 0.267 9 P C -0.987 176.240 177.300 -0.122 0.000 1.200 9 P CA -0.404 62.641 63.100 -0.092 0.000 0.772 9 P CB 0.391 32.084 31.700 -0.011 0.000 0.855 10 A N 2.938 125.720 122.820 -0.064 0.000 2.466 10 A HA 0.089 4.400 4.320 -0.014 0.000 0.238 10 A C 0.859 178.421 177.584 -0.038 0.000 1.074 10 A CA -0.146 51.860 52.037 -0.051 0.000 0.774 10 A CB -0.736 18.248 19.000 -0.027 0.000 1.015 10 A HN 0.723 nan 8.150 nan 0.000 0.498 11 N N -0.090 118.595 118.700 -0.025 0.000 2.725 11 N HA -0.132 4.600 4.740 -0.014 0.000 0.251 11 N C -0.581 174.927 175.510 -0.004 0.000 1.031 11 N CA 1.640 54.686 53.050 -0.008 0.000 0.720 11 N CB -1.270 37.215 38.487 -0.004 0.000 0.930 11 N HN 0.715 nan 8.380 nan 0.000 0.543 12 T N 0.561 115.110 114.554 -0.008 0.000 2.848 12 T HA 0.355 4.696 4.350 -0.014 0.000 0.285 12 T C 0.533 175.267 174.700 0.058 0.000 0.995 12 T CA -0.717 61.384 62.100 0.002 0.000 0.970 12 T CB 2.019 70.848 68.868 -0.066 0.000 0.976 12 T HN 0.045 nan 8.240 nan 0.000 0.441 13 R N 2.031 122.564 120.500 0.057 0.000 2.543 13 R HA 0.542 4.873 4.340 -0.014 0.000 0.277 13 R C -0.563 175.831 176.300 0.156 0.000 1.074 13 R CA -0.196 55.928 56.100 0.040 0.000 1.076 13 R CB 0.335 30.634 30.300 -0.002 0.000 0.993 13 R HN 0.643 nan 8.270 nan 0.000 0.459 14 F N -1.924 118.019 119.950 -0.012 0.000 2.626 14 F HA 0.677 5.195 4.527 -0.016 0.000 0.311 14 F C -0.229 175.605 175.800 0.057 0.000 1.088 14 F CA -1.368 56.661 58.000 0.048 0.000 0.949 14 F CB 1.118 40.107 39.000 -0.017 0.000 1.322 14 F HN 0.486 nan 8.300 nan 0.000 0.461 15 G N 0.673 109.602 108.800 0.215 0.000 2.389 15 G HA2 0.571 4.523 3.960 -0.014 0.000 0.317 15 G HA3 0.571 4.523 3.960 -0.014 0.000 0.317 15 G C -1.832 173.215 174.900 0.246 0.000 1.137 15 G CA -1.004 44.156 45.100 0.100 0.000 0.870 15 G HN 1.045 nan 8.290 nan 0.000 0.496 16 V N 1.002 121.015 119.914 0.165 0.000 2.709 16 V HA 0.852 4.963 4.120 -0.014 0.000 0.308 16 V C -0.613 175.535 176.094 0.091 0.000 1.062 16 V CA -0.347 62.099 62.300 0.244 0.000 0.901 16 V CB 2.268 34.324 31.823 0.388 0.000 1.003 16 V HN 0.862 nan 8.190 nan 0.000 0.425 17 T N 5.588 120.156 114.554 0.023 0.000 2.916 17 T HA 0.823 5.164 4.350 -0.014 0.000 0.298 17 T C -0.740 173.775 174.700 -0.309 0.000 1.031 17 T CA -0.072 61.881 62.100 -0.245 0.000 0.993 17 T CB 1.626 70.345 68.868 -0.249 0.000 1.045 17 T HN 1.216 nan 8.240 nan 0.000 0.454 18 A N 2.749 125.244 122.820 -0.542 0.000 2.356 18 A HA 0.897 5.209 4.320 -0.014 0.000 0.310 18 A C -1.368 175.919 177.584 -0.494 0.000 1.075 18 A CA -0.669 51.175 52.037 -0.321 0.000 0.746 18 A CB 0.685 19.639 19.000 -0.077 0.000 1.221 18 A HN 0.686 nan 8.150 nan 0.000 0.443 19 F N 1.020 120.979 119.950 0.015 0.000 2.546 19 F HA 0.751 5.277 4.527 -0.002 0.000 0.320 19 F C 0.598 176.413 175.800 0.025 0.000 1.076 19 F CA -0.497 57.508 58.000 0.009 0.000 0.928 19 F CB 2.433 41.442 39.000 0.014 0.000 1.189 19 F HN 0.722 nan 8.300 nan 0.000 0.465 20 A N 1.667 124.604 122.820 0.195 0.000 2.355 20 A HA 0.748 5.059 4.320 -0.014 0.000 0.324 20 A C -0.822 176.822 177.584 0.100 0.000 1.117 20 A CA -0.689 51.422 52.037 0.123 0.000 0.785 20 A CB 1.011 20.059 19.000 0.080 0.000 1.254 20 A HN 0.794 nan 8.150 nan 0.000 0.453 21 N N 0.894 119.636 118.700 0.070 0.000 2.716 21 N HA 0.336 5.068 4.740 -0.014 0.000 0.245 21 N C -1.369 174.158 175.510 0.029 0.000 1.495 21 N CA 0.052 53.129 53.050 0.045 0.000 0.759 21 N CB 1.405 39.915 38.487 0.038 0.000 1.261 21 N HN 0.611 nan 8.380 nan 0.000 0.515 22 S N -1.030 114.686 115.700 0.027 0.000 2.567 22 S HA 0.306 4.768 4.470 -0.014 0.000 0.270 22 S C 0.415 175.025 174.600 0.016 0.000 1.152 22 S CA -0.289 57.921 58.200 0.016 0.000 0.835 22 S CB 1.222 64.429 63.200 0.013 0.000 1.115 22 S HN 0.099 nan 8.310 nan 0.000 0.459 23 S N 1.686 117.392 115.700 0.010 0.000 2.489 23 S HA 0.121 4.583 4.470 -0.014 0.000 0.228 23 S C 0.585 175.192 174.600 0.011 0.000 0.995 23 S CA 0.295 58.501 58.200 0.010 0.000 0.934 23 S CB -0.321 62.883 63.200 0.007 0.000 0.771 23 S HN 0.642 nan 8.310 nan 0.000 0.522 24 N N 2.352 121.058 118.700 0.010 0.000 2.514 24 N HA 0.148 4.880 4.740 -0.014 0.000 0.277 24 N C -0.377 175.144 175.510 0.018 0.000 1.126 24 N CA 0.244 53.300 53.050 0.011 0.000 0.978 24 N CB 0.705 39.195 38.487 0.006 0.000 1.106 24 N HN 0.015 nan 8.380 nan 0.000 0.461 25 T N 2.717 117.282 114.554 0.019 0.000 2.928 25 T HA 0.047 4.388 4.350 -0.014 0.000 0.305 25 T C 0.413 175.132 174.700 0.031 0.000 1.035 25 T CA -0.105 62.011 62.100 0.026 0.000 1.145 25 T CB 0.413 69.296 68.868 0.024 0.000 0.963 25 T HN 0.195 nan 8.240 nan 0.000 0.545 26 Q N 1.928 121.754 119.800 0.043 0.000 2.274 26 Q HA 0.455 4.786 4.340 -0.014 0.000 0.260 26 Q C -0.430 175.609 176.000 0.065 0.000 0.974 26 Q CA -0.469 55.365 55.803 0.053 0.000 0.876 26 Q CB 1.984 30.762 28.738 0.066 0.000 1.297 26 Q HN 0.541 nan 8.270 nan 0.000 0.446 27 T N 1.277 115.869 114.554 0.062 0.000 2.792 27 T HA 0.496 4.838 4.350 -0.014 0.000 0.280 27 T C -0.496 174.249 174.700 0.075 0.000 0.990 27 T CA -0.435 61.704 62.100 0.065 0.000 0.960 27 T CB 1.193 70.083 68.868 0.037 0.000 0.939 27 T HN 0.227 nan 8.240 nan 0.000 0.439 28 V N 4.947 124.922 119.914 0.101 0.000 2.448 28 V HA 0.488 4.600 4.120 -0.014 0.000 0.295 28 V C -0.409 175.678 176.094 -0.012 0.000 1.025 28 V CA -1.045 61.317 62.300 0.104 0.000 0.859 28 V CB 1.697 33.664 31.823 0.241 0.000 0.988 28 V HN 0.759 nan 8.190 nan 0.000 0.431 29 N N 3.137 121.826 118.700 -0.018 0.000 2.372 29 N HA 0.573 5.304 4.740 -0.014 0.000 0.291 29 N C -0.917 174.569 175.510 -0.040 0.000 1.024 29 N CA -0.326 52.678 53.050 -0.076 0.000 0.873 29 N CB 2.457 40.919 38.487 -0.041 0.000 1.206 29 N HN 0.380 nan 8.380 nan 0.000 0.486 30 V N 3.207 123.072 119.914 -0.081 0.000 2.357 30 V HA 0.410 4.522 4.120 -0.014 0.000 0.284 30 V C -0.320 175.787 176.094 0.022 0.000 1.018 30 V CA -0.750 61.562 62.300 0.020 0.000 0.841 30 V CB 1.107 32.969 31.823 0.064 0.000 0.991 30 V HN 0.389 nan 8.190 nan 0.000 0.437 31 L N 5.760 127.010 121.223 0.045 0.000 2.322 31 L HA 0.661 4.993 4.340 -0.014 0.000 0.279 31 L C -0.142 176.762 176.870 0.056 0.000 1.036 31 L CA -0.310 54.548 54.840 0.031 0.000 0.807 31 L CB 1.835 43.900 42.059 0.011 0.000 1.226 31 L HN 0.362 nan 8.230 nan 0.000 0.433 32 V N 2.691 122.635 119.914 0.051 0.000 2.444 32 V HA 0.363 4.475 4.120 -0.014 0.000 0.294 32 V C 0.282 176.388 176.094 0.020 0.000 1.022 32 V CA -0.763 61.570 62.300 0.056 0.000 0.850 32 V CB 1.293 33.177 31.823 0.101 0.000 0.992 32 V HN 0.861 nan 8.190 nan 0.000 0.426 33 N N 5.050 123.753 118.700 0.004 0.000 2.725 33 N HA -0.237 4.494 4.740 -0.014 0.000 0.251 33 N C 0.612 176.119 175.510 -0.006 0.000 1.031 33 N CA 1.122 54.169 53.050 -0.006 0.000 0.720 33 N CB -0.992 37.492 38.487 -0.005 0.000 0.930 33 N HN 0.915 nan 8.380 nan 0.000 0.543 34 N N -2.367 116.329 118.700 -0.006 0.000 2.800 34 N HA -0.205 4.527 4.740 -0.014 0.000 0.250 34 N C -1.249 174.257 175.510 -0.007 0.000 1.078 34 N CA 1.434 54.480 53.050 -0.008 0.000 0.804 34 N CB -0.735 37.745 38.487 -0.011 0.000 1.135 34 N HN 0.620 nan 8.380 nan 0.000 0.565 35 E N 0.347 120.545 120.200 -0.004 0.000 2.248 35 E HA 0.331 4.673 4.350 -0.014 0.000 0.267 35 E C -0.201 176.394 176.600 -0.009 0.000 0.877 35 E CA -0.411 55.984 56.400 -0.008 0.000 0.759 35 E CB 1.226 30.922 29.700 -0.008 0.000 1.182 35 E HN -0.033 nan 8.360 nan 0.000 0.418 36 T N 1.949 116.492 114.554 -0.019 0.000 2.831 36 T HA 0.183 4.525 4.350 -0.014 0.000 0.291 36 T C 0.954 175.631 174.700 -0.038 0.000 0.981 36 T CA 0.469 62.549 62.100 -0.033 0.000 1.174 36 T CB 0.582 69.423 68.868 -0.045 0.000 0.929 36 T HN 0.542 nan 8.240 nan 0.000 0.532 37 A N 2.688 125.484 122.820 -0.041 0.000 2.108 37 A HA 0.721 5.032 4.320 -0.014 0.000 0.206 37 A C 1.001 178.526 177.584 -0.098 0.000 1.212 37 A CA 0.416 52.426 52.037 -0.045 0.000 0.843 37 A CB 0.426 19.423 19.000 -0.004 0.000 0.902 37 A HN 0.999 nan 8.150 nan 0.000 0.477 38 A N -1.665 121.054 122.820 -0.168 0.000 2.589 38 A HA 0.643 4.955 4.320 -0.014 0.000 0.296 38 A C -0.629 176.668 177.584 -0.479 0.000 1.062 38 A CA 0.157 51.995 52.037 -0.332 0.000 0.686 38 A CB 0.839 19.583 19.000 -0.427 0.000 1.282 38 A HN 0.353 nan 8.150 nan 0.000 0.404 39 T N 0.734 114.960 114.554 -0.547 0.000 2.909 39 T HA 0.779 5.121 4.350 -0.014 0.000 0.299 39 T C -1.841 172.550 174.700 -0.514 0.000 1.073 39 T CA -0.250 61.561 62.100 -0.482 0.000 0.999 39 T CB 0.412 69.166 68.868 -0.190 0.000 1.098 39 T HN 0.602 nan 8.240 nan 0.000 0.477 40 F N 1.455 121.409 119.950 0.006 0.000 2.578 40 F HA 0.735 5.257 4.527 -0.009 0.000 0.311 40 F C 0.125 175.927 175.800 0.002 0.000 1.094 40 F CA -0.968 57.030 58.000 -0.003 0.000 0.923 40 F CB 2.482 41.476 39.000 -0.011 0.000 1.230 40 F HN 0.421 nan 8.300 nan 0.000 0.450 41 S N 0.652 116.470 115.700 0.196 0.000 2.614 41 S HA 0.870 5.332 4.470 -0.014 0.000 0.275 41 S C -0.433 174.214 174.600 0.077 0.000 1.161 41 S CA -0.832 57.434 58.200 0.110 0.000 0.969 41 S CB 2.028 65.270 63.200 0.070 0.000 1.059 41 S HN 1.130 nan 8.310 nan 0.000 0.482 42 G N 1.385 110.222 108.800 0.061 0.000 2.559 42 G HA2 0.605 4.557 3.960 -0.014 0.000 0.291 42 G HA3 0.605 4.557 3.960 -0.014 0.000 0.291 42 G C -2.377 172.545 174.900 0.037 0.000 1.424 42 G CA -0.429 44.695 45.100 0.040 0.000 0.786 42 G HN 0.468 nan 8.290 nan 0.000 0.485 43 Q N 0.001 119.818 119.800 0.030 0.000 2.323 43 Q HA 0.694 5.026 4.340 -0.014 0.000 0.271 43 Q C -1.516 174.502 176.000 0.029 0.000 1.048 43 Q CA -0.661 55.159 55.803 0.029 0.000 0.792 43 Q CB 2.016 30.768 28.738 0.023 0.000 1.280 43 Q HN 0.893 nan 8.270 nan 0.000 0.441 44 S N 1.341 117.062 115.700 0.035 0.000 2.535 44 S HA 0.430 4.891 4.470 -0.014 0.000 0.272 44 S C -0.190 174.432 174.600 0.036 0.000 1.149 44 S CA 0.049 58.270 58.200 0.036 0.000 0.888 44 S CB 1.224 64.452 63.200 0.047 0.000 1.110 44 S HN 0.650 nan 8.310 nan 0.000 0.463 45 T N 0.563 115.133 114.554 0.028 0.000 3.145 45 T HA 0.327 4.668 4.350 -0.014 0.000 0.255 45 T C 0.320 175.034 174.700 0.024 0.000 1.039 45 T CA -0.121 61.993 62.100 0.024 0.000 0.928 45 T CB -0.466 68.412 68.868 0.016 0.000 1.029 45 T HN 0.405 nan 8.240 nan 0.000 0.554 46 N N 1.484 120.203 118.700 0.031 0.000 2.536 46 N HA 0.203 4.935 4.740 -0.014 0.000 0.286 46 N C 0.020 175.557 175.510 0.045 0.000 1.577 46 N CA -0.258 52.809 53.050 0.028 0.000 0.883 46 N CB -0.397 38.104 38.487 0.023 0.000 1.390 46 N HN 0.205 nan 8.380 nan 0.000 0.491 47 N N -0.627 118.111 118.700 0.064 0.000 2.741 47 N HA -0.206 4.526 4.740 -0.014 0.000 0.251 47 N C -0.594 175.041 175.510 0.208 0.000 1.112 47 N CA 0.838 53.954 53.050 0.111 0.000 0.750 47 N CB -1.192 37.304 38.487 0.016 0.000 1.119 47 N HN 0.485 nan 8.380 nan 0.000 0.561 48 A N -0.539 122.363 122.820 0.136 0.000 2.483 48 A HA 0.382 4.693 4.320 -0.014 0.000 0.238 48 A C 0.648 178.293 177.584 0.103 0.000 1.070 48 A CA 0.026 52.130 52.037 0.112 0.000 0.770 48 A CB 0.548 19.579 19.000 0.052 0.000 1.008 48 A HN 0.269 nan 8.150 nan 0.000 0.497 49 V N 3.700 123.624 119.914 0.017 0.000 2.446 49 V HA 0.021 4.132 4.120 -0.014 0.000 0.276 49 V C 1.300 177.285 176.094 -0.182 0.000 1.030 49 V CA 1.081 63.260 62.300 -0.201 0.000 1.033 49 V CB 0.022 31.689 31.823 -0.261 0.000 0.993 49 V HN 0.779 nan 8.190 nan 0.000 0.477 50 I N 2.123 122.562 120.570 -0.218 0.000 3.860 50 I HA 0.645 4.807 4.170 -0.014 0.000 0.319 50 I C 0.807 176.754 176.117 -0.283 0.000 1.279 50 I CA 0.310 61.519 61.300 -0.152 0.000 1.220 50 I CB 0.368 38.345 38.000 -0.039 0.000 1.027 50 I HN 0.599 nan 8.210 nan 0.000 0.428 51 G N -0.078 108.361 108.800 -0.601 0.000 2.655 51 G HA2 0.488 4.439 3.960 -0.014 0.000 0.296 51 G HA3 0.488 4.439 3.960 -0.014 0.000 0.296 51 G C -1.499 172.658 174.900 -1.238 0.000 1.485 51 G CA -0.267 44.108 45.100 -1.209 0.000 0.869 51 G HN -0.022 nan 8.290 nan 0.000 0.540 52 T N -0.462 113.562 114.554 -0.885 0.000 2.956 52 T HA 0.696 5.038 4.350 -0.014 0.000 0.312 52 T C -1.365 173.249 174.700 -0.144 0.000 1.151 52 T CA -0.342 61.480 62.100 -0.462 0.000 1.024 52 T CB 2.138 70.835 68.868 -0.286 0.000 1.140 52 T HN 0.906 nan 8.240 nan 0.000 0.473 53 Q N 1.870 121.682 119.800 0.020 0.000 2.575 53 Q HA 0.689 5.020 4.340 -0.014 0.000 0.290 53 Q C -2.069 173.907 176.000 -0.041 0.000 0.963 53 Q CA -0.592 55.249 55.803 0.065 0.000 0.783 53 Q CB 2.073 30.945 28.738 0.224 0.000 1.467 53 Q HN 0.531 nan 8.270 nan 0.000 0.402 54 V N 3.422 123.277 119.914 -0.098 0.000 2.417 54 V HA 0.641 4.753 4.120 -0.014 0.000 0.291 54 V C -0.406 175.510 176.094 -0.296 0.000 1.024 54 V CA -0.443 61.739 62.300 -0.197 0.000 0.861 54 V CB 1.175 32.926 31.823 -0.120 0.000 0.985 54 V HN 0.706 nan 8.190 nan 0.000 0.436 55 L N 3.427 124.287 121.223 -0.606 0.000 2.283 55 L HA 0.658 4.989 4.340 -0.014 0.000 0.259 55 L C -0.336 176.206 176.870 -0.546 0.000 1.027 55 L CA -0.774 53.701 54.840 -0.609 0.000 0.828 55 L CB 2.205 43.809 42.059 -0.758 0.000 1.380 55 L HN 0.522 nan 8.230 nan 0.000 0.425 56 N N -0.309 118.265 118.700 -0.209 0.000 2.372 56 N HA 0.127 4.859 4.740 -0.014 0.000 0.291 56 N C 0.521 176.135 175.510 0.174 0.000 1.024 56 N CA -0.104 52.939 53.050 -0.012 0.000 0.873 56 N CB 2.051 40.528 38.487 -0.018 0.000 1.206 56 N HN 0.688 nan 8.380 nan 0.000 0.486 57 S N 1.876 117.724 115.700 0.247 0.000 2.547 57 S HA 0.106 4.567 4.470 -0.014 0.000 0.235 57 S C 1.177 175.804 174.600 0.044 0.000 0.980 57 S CA 0.524 58.817 58.200 0.155 0.000 0.941 57 S CB -0.674 62.476 63.200 -0.083 0.000 0.763 57 S HN 1.010 nan 8.310 nan 0.000 0.532 58 G N 0.868 109.689 108.800 0.035 0.000 2.697 58 G HA2 -0.265 3.687 3.960 -0.014 0.000 0.240 58 G HA3 -0.265 3.687 3.960 -0.014 0.000 0.240 58 G C 0.650 175.545 174.900 -0.008 0.000 1.346 58 G CA -0.083 45.024 45.100 0.011 0.000 0.887 58 G HN 0.491 nan 8.290 nan 0.000 0.569 59 S N -0.080 115.615 115.700 -0.008 0.000 2.402 59 S HA -0.061 4.400 4.470 -0.014 0.000 0.229 59 S C 2.682 177.271 174.600 -0.018 0.000 1.021 59 S CA 2.272 60.465 58.200 -0.011 0.000 0.974 59 S CB -0.292 62.904 63.200 -0.008 0.000 0.800 59 S HN 1.704 nan 8.310 nan 0.000 0.484 60 S N 0.151 115.838 115.700 -0.021 0.000 2.486 60 S HA 0.334 4.795 4.470 -0.014 0.000 0.220 60 S C 1.711 176.284 174.600 -0.045 0.000 1.011 60 S CA 0.744 58.927 58.200 -0.027 0.000 0.921 60 S CB -0.229 62.956 63.200 -0.024 0.000 0.785 60 S HN 0.709 nan 8.310 nan 0.000 0.517 61 G N 1.625 110.388 108.800 -0.061 0.000 2.189 61 G HA2 -0.345 3.606 3.960 -0.014 0.000 0.267 61 G HA3 -0.345 3.606 3.960 -0.014 0.000 0.267 61 G C 0.012 174.834 174.900 -0.130 0.000 0.975 61 G CA 0.615 45.646 45.100 -0.116 0.000 0.644 61 G HN 0.740 nan 8.290 nan 0.000 0.537 62 K N 0.575 120.928 120.400 -0.079 0.000 2.349 62 K HA 0.501 4.813 4.320 -0.014 0.000 0.288 62 K C -0.292 176.265 176.600 -0.071 0.000 1.058 62 K CA -0.359 55.887 56.287 -0.068 0.000 0.953 62 K CB 0.670 33.144 32.500 -0.044 0.000 0.997 62 K HN 0.045 nan 8.250 nan 0.000 0.477 63 V N 4.670 124.536 119.914 -0.082 0.000 2.540 63 V HA 0.284 4.395 4.120 -0.014 0.000 0.302 63 V C -0.698 175.412 176.094 0.026 0.000 1.035 63 V CA -0.811 61.455 62.300 -0.056 0.000 0.873 63 V CB 1.618 33.289 31.823 -0.254 0.000 0.992 63 V HN 0.818 nan 8.190 nan 0.000 0.428 64 Q N 2.969 122.792 119.800 0.038 0.000 2.337 64 Q HA 0.710 5.042 4.340 -0.014 0.000 0.270 64 Q C -1.880 174.165 176.000 0.076 0.000 1.043 64 Q CA -0.485 55.328 55.803 0.018 0.000 0.794 64 Q CB 2.423 31.149 28.738 -0.021 0.000 1.281 64 Q HN 0.576 nan 8.270 nan 0.000 0.446 65 V N 4.022 123.999 119.914 0.105 0.000 2.427 65 V HA 0.405 4.517 4.120 -0.014 0.000 0.286 65 V C -0.514 175.629 176.094 0.083 0.000 1.034 65 V CA -0.469 61.913 62.300 0.137 0.000 0.893 65 V CB 1.571 33.534 31.823 0.235 0.000 0.982 65 V HN 0.813 nan 8.190 nan 0.000 0.452 66 Q N 2.944 122.784 119.800 0.067 0.000 2.375 66 Q HA 0.739 5.071 4.340 -0.014 0.000 0.271 66 Q C -1.528 174.508 176.000 0.060 0.000 1.074 66 Q CA -0.693 55.140 55.803 0.049 0.000 0.808 66 Q CB 3.047 31.800 28.738 0.024 0.000 1.327 66 Q HN 0.554 nan 8.270 nan 0.000 0.441 67 V N 1.525 121.476 119.914 0.061 0.000 2.604 67 V HA 0.653 4.765 4.120 -0.014 0.000 0.305 67 V C -0.567 175.552 176.094 0.042 0.000 1.043 67 V CA -0.546 61.792 62.300 0.063 0.000 0.888 67 V CB 1.905 33.776 31.823 0.081 0.000 0.995 67 V HN 0.916 nan 8.190 nan 0.000 0.429 68 S N 3.072 118.794 115.700 0.037 0.000 2.569 68 S HA 0.896 5.358 4.470 -0.014 0.000 0.280 68 S C -1.289 173.325 174.600 0.023 0.000 1.111 68 S CA -0.755 57.460 58.200 0.024 0.000 0.887 68 S CB 2.144 65.355 63.200 0.018 0.000 1.095 68 S HN 0.481 nan 8.310 nan 0.000 0.476 69 V N 2.192 122.115 119.914 0.015 0.000 2.569 69 V HA 0.504 4.615 4.120 -0.014 0.000 0.301 69 V C 0.010 176.109 176.094 0.008 0.000 1.044 69 V CA -0.816 61.491 62.300 0.013 0.000 0.874 69 V CB 0.796 32.623 31.823 0.007 0.000 1.002 69 V HN 1.146 nan 8.190 nan 0.000 0.424 70 N N 3.454 122.160 118.700 0.009 0.000 2.714 70 N HA -0.233 4.498 4.740 -0.014 0.000 0.250 70 N C 1.092 176.606 175.510 0.006 0.000 1.117 70 N CA 0.994 54.048 53.050 0.007 0.000 0.719 70 N CB -0.722 37.767 38.487 0.004 0.000 1.081 70 N HN 1.495 nan 8.380 nan 0.000 0.557 71 G N -1.260 107.545 108.800 0.007 0.000 2.176 71 G HA2 -0.347 3.605 3.960 -0.014 0.000 0.253 71 G HA3 -0.347 3.605 3.960 -0.014 0.000 0.253 71 G C 0.052 174.956 174.900 0.005 0.000 0.979 71 G CA 0.443 45.547 45.100 0.006 0.000 0.641 71 G HN 0.345 nan 8.290 nan 0.000 0.530 72 R N 1.317 121.821 120.500 0.006 0.000 2.346 72 R HA 0.571 4.902 4.340 -0.014 0.000 0.311 72 R C -2.341 173.963 176.300 0.008 0.000 0.983 72 R CA -2.077 54.026 56.100 0.005 0.000 0.880 72 R CB 1.173 31.474 30.300 0.002 0.000 1.100 72 R HN 0.120 nan 8.270 nan 0.000 0.453 73 P HA 0.061 nan 4.420 nan 0.000 0.271 73 P C -0.746 176.563 177.300 0.015 0.000 1.226 73 P CA -0.019 63.090 63.100 0.015 0.000 0.765 73 P CB 0.992 32.701 31.700 0.015 0.000 0.835 74 S N 2.440 118.151 115.700 0.020 0.000 2.565 74 S HA 0.146 4.608 4.470 -0.014 0.000 0.276 74 S C 0.105 174.730 174.600 0.042 0.000 1.326 74 S CA -0.370 57.838 58.200 0.014 0.000 1.045 74 S CB 0.076 63.284 63.200 0.012 0.000 0.918 74 S HN 0.409 nan 8.310 nan 0.000 0.505 75 D N 2.186 122.615 120.400 0.048 0.000 2.389 75 D HA 0.291 4.922 4.640 -0.014 0.000 0.247 75 D C -0.077 176.372 176.300 0.248 0.000 1.128 75 D CA 0.174 54.252 54.000 0.131 0.000 0.884 75 D CB 0.481 41.382 40.800 0.168 0.000 1.194 75 D HN 0.292 nan 8.370 nan 0.000 0.441 76 L N 1.103 122.463 121.223 0.228 0.000 2.322 76 L HA 0.622 4.954 4.340 -0.014 0.000 0.269 76 L C 0.037 177.004 176.870 0.161 0.000 1.012 76 L CA -1.260 53.718 54.840 0.229 0.000 0.815 76 L CB 1.773 43.908 42.059 0.127 0.000 1.295 76 L HN 0.146 nan 8.230 nan 0.000 0.438 77 V N -1.028 118.959 119.914 0.122 0.000 2.823 77 V HA 0.948 5.059 4.120 -0.014 0.000 0.312 77 V C -0.374 175.764 176.094 0.073 0.000 1.072 77 V CA -0.405 61.887 62.300 -0.013 0.000 0.937 77 V CB 1.632 33.334 31.823 -0.202 0.000 1.013 77 V HN 0.910 nan 8.190 nan 0.000 0.430 78 S N 1.791 117.534 115.700 0.072 0.000 2.596 78 S HA 1.028 5.490 4.470 -0.014 0.000 0.270 78 S C -0.574 174.134 174.600 0.180 0.000 1.155 78 S CA -0.243 58.066 58.200 0.182 0.000 0.827 78 S CB 1.631 64.963 63.200 0.220 0.000 1.130 78 S HN 2.642 nan 8.310 nan 0.000 0.467 79 A N 0.505 123.493 122.820 0.280 0.000 2.586 79 A HA 0.778 5.090 4.320 -0.014 0.000 0.291 79 A C -1.721 176.025 177.584 0.270 0.000 1.062 79 A CA -0.686 51.493 52.037 0.238 0.000 0.666 79 A CB 1.475 20.542 19.000 0.112 0.000 1.281 79 A HN 0.960 nan 8.150 nan 0.000 0.421 80 Q N 0.549 120.478 119.800 0.215 0.000 2.337 80 Q HA 0.703 5.035 4.340 -0.014 0.000 0.266 80 Q C -1.803 174.238 176.000 0.069 0.000 1.023 80 Q CA -0.621 55.255 55.803 0.122 0.000 0.829 80 Q CB 2.034 30.881 28.738 0.183 0.000 1.306 80 Q HN 0.703 nan 8.270 nan 0.000 0.449 81 V N 5.027 124.966 119.914 0.042 0.000 2.656 81 V HA 0.546 4.657 4.120 -0.014 0.000 0.307 81 V C -0.539 175.575 176.094 0.034 0.000 1.051 81 V CA -0.673 61.649 62.300 0.037 0.000 0.893 81 V CB 1.949 33.781 31.823 0.015 0.000 0.999 81 V HN 0.727 nan 8.190 nan 0.000 0.426 82 I N 5.122 125.694 120.570 0.003 0.000 2.418 82 I HA 0.478 4.640 4.170 -0.014 0.000 0.287 82 I C -0.786 175.329 176.117 -0.003 0.000 1.008 82 I CA -0.443 60.833 61.300 -0.040 0.000 1.104 82 I CB 1.785 39.747 38.000 -0.063 0.000 1.264 82 I HN 0.312 nan 8.210 nan 0.000 0.438 83 L N 4.867 126.099 121.223 0.015 0.000 2.322 83 L HA 0.332 4.663 4.340 -0.014 0.000 0.279 83 L C 1.159 178.025 176.870 -0.007 0.000 1.036 83 L CA -0.443 54.411 54.840 0.024 0.000 0.807 83 L CB 1.599 43.706 42.059 0.080 0.000 1.226 83 L HN 0.740 nan 8.230 nan 0.000 0.433 84 T N 2.206 116.757 114.554 -0.005 0.000 3.830 84 T HA -0.274 4.068 4.350 -0.014 0.000 0.351 84 T C 0.993 175.683 174.700 -0.017 0.000 0.758 84 T CA 1.303 63.397 62.100 -0.009 0.000 1.857 84 T CB -1.147 67.717 68.868 -0.006 0.000 1.864 84 T HN 0.902 nan 8.240 nan 0.000 0.772 85 N N -0.569 118.118 118.700 -0.020 0.000 2.753 85 N HA -0.172 4.560 4.740 -0.014 0.000 0.251 85 N C 0.463 175.953 175.510 -0.033 0.000 1.097 85 N CA 2.159 55.197 53.050 -0.020 0.000 0.786 85 N CB -0.531 37.952 38.487 -0.007 0.000 1.137 85 N HN 0.804 nan 8.380 nan 0.000 0.566 86 E N -1.836 118.327 120.200 -0.062 0.000 2.661 86 E HA 0.174 4.516 4.350 -0.014 0.000 0.202 86 E C -0.279 176.214 176.600 -0.178 0.000 0.911 86 E CA -0.201 56.149 56.400 -0.083 0.000 1.581 86 E CB 0.029 29.699 29.700 -0.051 0.000 1.667 86 E HN 0.230 nan 8.360 nan 0.000 0.911 87 L N 2.914 124.020 121.223 -0.196 0.000 2.257 87 L HA 0.399 4.731 4.340 -0.014 0.000 0.290 87 L C -1.118 175.456 176.870 -0.494 0.000 1.044 87 L CA -0.270 54.375 54.840 -0.326 0.000 0.810 87 L CB 0.651 42.600 42.059 -0.182 0.000 1.193 87 L HN -0.162 nan 8.230 nan 0.000 0.425 88 N N 4.728 122.887 118.700 -0.901 0.000 2.372 88 N HA 0.629 5.361 4.740 -0.014 0.000 0.291 88 N C -1.584 173.233 175.510 -1.155 0.000 1.024 88 N CA -0.093 52.281 53.050 -1.127 0.000 0.873 88 N CB 1.235 38.398 38.487 -2.206 0.000 1.206 88 N HN 0.311 nan 8.380 nan 0.000 0.486 89 F N 0.752 120.405 119.950 -0.495 0.000 2.529 89 F HA 0.703 5.222 4.527 -0.013 0.000 0.320 89 F C 0.004 175.636 175.800 -0.281 0.000 1.118 89 F CA -1.096 56.727 58.000 -0.294 0.000 0.915 89 F CB 1.726 40.627 39.000 -0.165 0.000 1.161 89 F HN 0.375 nan 8.300 nan 0.000 0.445 90 A N 4.936 127.681 122.820 -0.124 0.000 2.304 90 A HA 0.878 5.190 4.320 -0.014 0.000 0.314 90 A C -1.234 176.192 177.584 -0.262 0.000 1.187 90 A CA -0.552 51.186 52.037 -0.497 0.000 0.810 90 A CB 0.624 18.893 19.000 -1.218 0.000 1.183 90 A HN 0.794 nan 8.150 nan 0.000 0.487 91 L N 2.794 123.987 121.223 -0.049 0.000 2.365 91 L HA 0.733 5.065 4.340 -0.014 0.000 0.273 91 L C -0.928 176.091 176.870 0.249 0.000 1.000 91 L CA -0.942 53.968 54.840 0.116 0.000 0.819 91 L CB 2.152 44.264 42.059 0.089 0.000 1.284 91 L HN 0.410 nan 8.230 nan 0.000 0.418 92 V N 1.195 121.256 119.914 0.245 0.000 2.686 92 V HA 0.774 4.886 4.120 -0.014 0.000 0.306 92 V C 0.139 176.360 176.094 0.211 0.000 1.065 92 V CA -0.507 61.950 62.300 0.262 0.000 0.894 92 V CB 1.941 33.943 31.823 0.297 0.000 1.004 92 V HN 0.867 nan 8.190 nan 0.000 0.424 93 G N 2.027 110.949 108.800 0.203 0.000 2.453 93 G HA2 0.787 4.739 3.960 -0.014 0.000 0.323 93 G HA3 0.787 4.739 3.960 -0.014 0.000 0.323 93 G C -0.617 174.455 174.900 0.286 0.000 1.198 93 G CA -0.348 44.889 45.100 0.227 0.000 0.959 93 G HN 0.996 nan 8.290 nan 0.000 0.482 94 S N -0.485 115.348 115.700 0.222 0.000 2.569 94 S HA 0.723 5.184 4.470 -0.014 0.000 0.280 94 S C -1.302 173.234 174.600 -0.107 0.000 1.111 94 S CA -0.856 57.424 58.200 0.133 0.000 0.887 94 S CB 2.648 65.905 63.200 0.095 0.000 1.095 94 S HN 0.607 nan 8.310 nan 0.000 0.476 95 E N 0.650 120.648 120.200 -0.337 0.000 2.224 95 E HA 0.437 4.779 4.350 -0.014 0.000 0.265 95 E C -0.701 175.754 176.600 -0.241 0.000 0.878 95 E CA -0.583 55.511 56.400 -0.510 0.000 0.759 95 E CB 1.500 30.482 29.700 -1.197 0.000 1.164 95 E HN 0.720 nan 8.360 nan 0.000 0.414 96 D N 2.279 122.587 120.400 -0.153 0.000 2.369 96 D HA 0.223 4.854 4.640 -0.014 0.000 0.211 96 D C 0.772 177.029 176.300 -0.072 0.000 1.077 96 D CA 0.273 54.224 54.000 -0.082 0.000 0.842 96 D CB 0.524 41.299 40.800 -0.043 0.000 0.947 96 D HN 0.391 nan 8.370 nan 0.000 0.509 97 G N -0.192 108.551 108.800 -0.095 0.000 3.340 97 G HA2 0.364 4.316 3.960 -0.014 0.000 0.176 97 G HA3 0.364 4.316 3.960 -0.014 0.000 0.176 97 G C 0.681 175.540 174.900 -0.068 0.000 1.103 97 G CA 0.250 45.312 45.100 -0.064 0.000 0.779 97 G HN 0.165 nan 8.290 nan 0.000 0.673 98 T N -1.827 112.698 114.554 -0.049 0.000 2.999 98 T HA 0.082 4.424 4.350 -0.014 0.000 0.247 98 T C 1.702 176.387 174.700 -0.025 0.000 1.012 98 T CA 1.281 63.364 62.100 -0.029 0.000 1.048 98 T CB -0.045 68.818 68.868 -0.009 0.000 1.020 98 T HN 0.488 nan 8.240 nan 0.000 0.478 99 D N 2.552 122.933 120.400 -0.031 0.000 2.239 99 D HA -0.312 4.319 4.640 -0.014 0.000 0.202 99 D C 1.252 177.558 176.300 0.011 0.000 0.993 99 D CA 1.556 55.549 54.000 -0.012 0.000 0.874 99 D CB -0.655 40.135 40.800 -0.016 0.000 0.922 99 D HN 0.665 nan 8.370 nan 0.000 0.464 100 N N -0.117 118.580 118.700 -0.005 0.000 2.979 100 N HA -0.158 4.574 4.740 -0.014 0.000 0.234 100 N C -0.304 175.344 175.510 0.230 0.000 0.938 100 N CA 0.850 53.976 53.050 0.127 0.000 0.961 100 N CB -1.250 37.320 38.487 0.139 0.000 1.089 100 N HN 0.128 nan 8.380 nan 0.000 0.576 101 D N -0.196 120.279 120.400 0.124 0.000 2.347 101 D HA 0.048 4.679 4.640 -0.014 0.000 0.213 101 D C 0.092 176.534 176.300 0.237 0.000 0.985 101 D CA 0.613 54.700 54.000 0.145 0.000 0.879 101 D CB -0.187 40.653 40.800 0.068 0.000 0.919 101 D HN 0.504 nan 8.370 nan 0.000 0.526 102 Y N 0.166 120.478 120.300 0.021 0.000 3.589 102 Y HA -0.287 4.253 4.550 -0.017 0.000 0.218 102 Y C 0.810 176.732 175.900 0.037 0.000 1.234 102 Y CA 0.584 58.703 58.100 0.031 0.000 1.576 102 Y CB -2.084 36.395 38.460 0.032 0.000 1.487 102 Y HN 0.181 nan 8.280 nan 0.000 0.616 103 N N -2.092 116.658 118.700 0.083 0.000 2.200 103 N HA 0.050 4.782 4.740 -0.014 0.000 0.224 103 N C 0.638 176.181 175.510 0.055 0.000 1.179 103 N CA 0.407 53.500 53.050 0.073 0.000 0.877 103 N CB 0.232 38.748 38.487 0.048 0.000 1.072 103 N HN 0.275 nan 8.380 nan 0.000 0.519 104 D N 1.134 121.549 120.400 0.025 0.000 2.117 104 D HA 0.002 4.633 4.640 -0.014 0.000 0.197 104 D C 0.228 176.565 176.300 0.061 0.000 0.987 104 D CA 1.126 55.139 54.000 0.022 0.000 0.829 104 D CB 0.234 41.024 40.800 -0.016 0.000 0.961 104 D HN 0.484 nan 8.370 nan 0.000 0.460 105 A N 0.308 123.178 122.820 0.083 0.000 2.371 105 A HA 0.561 4.873 4.320 -0.014 0.000 0.311 105 A C -0.820 176.862 177.584 0.164 0.000 1.068 105 A CA -0.529 51.584 52.037 0.127 0.000 0.744 105 A CB 2.109 21.181 19.000 0.120 0.000 1.239 105 A HN -0.083 nan 8.150 nan 0.000 0.435 106 V N 2.531 122.580 119.914 0.224 0.000 2.540 106 V HA 0.579 4.691 4.120 -0.014 0.000 0.302 106 V C -0.537 175.762 176.094 0.343 0.000 1.035 106 V CA -0.478 61.979 62.300 0.261 0.000 0.873 106 V CB 1.650 33.602 31.823 0.216 0.000 0.992 106 V HN 0.700 nan 8.190 nan 0.000 0.428 107 V N 5.118 125.204 119.914 0.286 0.000 2.588 107 V HA 0.595 4.706 4.120 -0.014 0.000 0.304 107 V C -0.496 175.758 176.094 0.267 0.000 1.042 107 V CA -0.662 61.801 62.300 0.271 0.000 0.877 107 V CB 2.115 34.089 31.823 0.250 0.000 0.996 107 V HN 0.575 nan 8.190 nan 0.000 0.425 108 V N 5.867 125.943 119.914 0.271 0.000 2.487 108 V HA 0.542 4.653 4.120 -0.014 0.000 0.298 108 V C -0.363 175.860 176.094 0.216 0.000 1.028 108 V CA -0.391 62.060 62.300 0.252 0.000 0.860 108 V CB 1.899 33.921 31.823 0.332 0.000 0.991 108 V HN 0.706 nan 8.190 nan 0.000 0.427 109 I N 6.186 126.859 120.570 0.171 0.000 2.404 109 I HA 0.509 4.671 4.170 -0.014 0.000 0.293 109 I C -0.455 175.781 176.117 0.199 0.000 0.992 109 I CA -0.347 61.080 61.300 0.212 0.000 1.149 109 I CB 1.715 39.782 38.000 0.112 0.000 1.315 109 I HN 0.775 nan 8.210 nan 0.000 0.446 110 N N 6.672 125.519 118.700 0.244 0.000 2.225 110 N HA 0.516 5.247 4.740 -0.014 0.000 0.298 110 N C -1.692 173.977 175.510 0.264 0.000 1.076 110 N CA -0.697 52.371 53.050 0.029 0.000 0.792 110 N CB 2.308 40.703 38.487 -0.154 0.000 1.498 110 N HN 0.741 nan 8.380 nan 0.000 0.474 111 W N 0.049 121.249 121.300 -0.167 0.000 3.074 111 W HA 0.677 5.328 4.660 -0.014 0.000 0.332 111 W C -3.092 173.346 176.519 -0.136 0.000 1.253 111 W CA -1.625 55.671 57.345 -0.082 0.000 1.180 111 W CB 0.347 29.808 29.460 0.002 0.000 1.445 111 W HN 0.279 nan 8.180 nan 0.000 0.573 112 P HA 0.278 nan 4.420 nan 0.000 0.274 112 P C -0.544 176.819 177.300 0.105 0.000 1.246 112 P CA -0.028 63.199 63.100 0.210 0.000 0.795 112 P CB 1.516 33.298 31.700 0.137 0.000 1.006 113 L N -0.119 121.172 121.223 0.113 0.000 2.376 113 L HA 0.597 4.928 4.340 -0.014 0.000 0.267 113 L C 1.492 178.386 176.870 0.039 0.000 1.035 113 L CA -0.923 53.953 54.840 0.060 0.000 0.800 113 L CB 0.578 42.670 42.059 0.056 0.000 1.290 113 L HN 0.430 nan 8.230 nan 0.000 0.462 114 G N 0.000 108.814 108.800 0.023 0.000 5.446 114 G HA2 0.000 3.952 3.960 -0.014 0.000 0.244 114 G HA3 0.000 3.952 3.960 -0.014 0.000 0.244 114 G CA 0.000 45.110 45.100 0.016 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925