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 1ous_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATQGVFTLPA NTRFGVTAFA NSSGTQTVNV 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 0.000 177.569 177.584 -0.025 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 2 T N 2.959 117.492 114.554 -0.035 0.000 2.928 2 T HA 0.444 4.793 4.350 -0.001 0.000 0.305 2 T C -0.158 174.498 174.700 -0.074 0.000 1.035 2 T CA 0.363 62.431 62.100 -0.052 0.000 1.145 2 T CB 0.205 69.036 68.868 -0.063 0.000 0.963 2 T HN 0.527 nan 8.240 nan 0.000 0.545 3 Q N 0.549 120.300 119.800 -0.081 0.000 2.423 3 Q HA 0.540 4.879 4.340 -0.001 0.000 0.278 3 Q C 0.881 176.785 176.000 -0.160 0.000 1.097 3 Q CA -0.374 55.367 55.803 -0.103 0.000 0.809 3 Q CB 2.016 30.735 28.738 -0.032 0.000 1.391 3 Q HN 0.970 nan 8.270 nan 0.000 0.428 4 G N 0.063 108.698 108.800 -0.275 0.000 2.159 4 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.256 4 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.256 4 G C -0.218 174.322 174.900 -0.600 0.000 0.977 4 G CA 0.272 45.185 45.100 -0.313 0.000 0.652 4 G HN 0.334 nan 8.290 nan 0.000 0.531 5 V N 0.681 120.123 119.914 -0.787 0.000 2.459 5 V HA 0.829 4.948 4.120 -0.001 0.000 0.295 5 V C -0.361 175.240 176.094 -0.821 0.000 1.029 5 V CA -0.640 61.309 62.300 -0.586 0.000 0.874 5 V CB 1.278 32.935 31.823 -0.277 0.000 0.985 5 V HN 0.244 nan 8.190 nan 0.000 0.438 6 F N 1.069 121.006 119.950 -0.021 0.000 2.578 6 F HA 0.554 5.080 4.527 -0.001 0.000 0.311 6 F C 0.353 176.099 175.800 -0.091 0.000 1.094 6 F CA -0.721 57.265 58.000 -0.022 0.000 0.923 6 F CB 2.219 41.219 39.000 0.001 0.000 1.230 6 F HN 0.243 nan 8.300 nan 0.000 0.450 7 T N 4.392 119.018 114.554 0.119 0.000 2.753 7 T HA 0.601 4.950 4.350 -0.001 0.000 0.297 7 T C -0.392 174.259 174.700 -0.081 0.000 0.981 7 T CA -0.345 61.752 62.100 -0.005 0.000 0.956 7 T CB 0.337 69.213 68.868 0.012 0.000 0.936 7 T HN 0.159 nan 8.240 nan 0.000 0.463 8 L N 5.612 126.658 121.223 -0.294 0.000 2.358 8 L HA 0.558 4.898 4.340 -0.001 0.000 0.268 8 L C -1.810 174.858 176.870 -0.336 0.000 1.032 8 L CA -2.321 52.168 54.840 -0.585 0.000 0.805 8 L CB 0.290 41.697 42.059 -1.086 0.000 1.253 8 L HN 0.365 nan 8.230 nan 0.000 0.452 9 P HA 0.111 nan 4.420 nan 0.000 0.269 9 P C -0.982 176.230 177.300 -0.147 0.000 1.209 9 P CA -0.400 62.622 63.100 -0.130 0.000 0.776 9 P CB 0.616 32.287 31.700 -0.049 0.000 0.876 10 A N 3.188 125.960 122.820 -0.079 0.000 2.466 10 A HA 0.037 4.357 4.320 -0.001 0.000 0.238 10 A C 0.914 178.471 177.584 -0.044 0.000 1.074 10 A CA -0.134 51.867 52.037 -0.060 0.000 0.774 10 A CB -0.777 18.203 19.000 -0.034 0.000 1.015 10 A HN 0.727 nan 8.150 nan 0.000 0.498 11 N N 0.039 118.722 118.700 -0.028 0.000 2.707 11 N HA -0.138 4.601 4.740 -0.001 0.000 0.253 11 N C -0.527 174.981 175.510 -0.002 0.000 0.998 11 N CA 1.659 54.705 53.050 -0.007 0.000 0.751 11 N CB -1.261 37.223 38.487 -0.004 0.000 0.920 11 N HN 0.690 nan 8.380 nan 0.000 0.539 12 T N 0.573 115.122 114.554 -0.007 0.000 2.841 12 T HA 0.371 4.720 4.350 -0.001 0.000 0.283 12 T C 0.634 175.384 174.700 0.083 0.000 1.000 12 T CA -0.714 61.390 62.100 0.007 0.000 0.977 12 T CB 1.936 70.762 68.868 -0.070 0.000 0.979 12 T HN 0.064 nan 8.240 nan 0.000 0.446 13 R N 2.066 122.613 120.500 0.080 0.000 2.438 13 R HA 0.558 4.898 4.340 -0.001 0.000 0.287 13 R C -0.559 175.849 176.300 0.181 0.000 1.077 13 R CA -0.286 55.855 56.100 0.068 0.000 1.034 13 R CB 0.317 30.625 30.300 0.014 0.000 0.993 13 R HN 0.633 nan 8.270 nan 0.000 0.459 14 F N -1.597 118.358 119.950 0.009 0.000 2.626 14 F HA 0.711 5.237 4.527 -0.001 0.000 0.311 14 F C -0.222 175.622 175.800 0.072 0.000 1.088 14 F CA -1.447 56.594 58.000 0.070 0.000 0.949 14 F CB 1.114 40.135 39.000 0.034 0.000 1.322 14 F HN 0.473 nan 8.300 nan 0.000 0.461 15 G N 0.589 109.515 108.800 0.210 0.000 2.389 15 G HA2 0.576 4.536 3.960 -0.001 0.000 0.328 15 G HA3 0.576 4.536 3.960 -0.001 0.000 0.328 15 G C -1.925 173.112 174.900 0.228 0.000 1.133 15 G CA -1.061 44.090 45.100 0.085 0.000 0.891 15 G HN 1.053 nan 8.290 nan 0.000 0.485 16 V N 1.450 121.456 119.914 0.152 0.000 2.577 16 V HA 0.802 4.921 4.120 -0.001 0.000 0.303 16 V C -0.605 175.547 176.094 0.096 0.000 1.042 16 V CA -0.341 62.111 62.300 0.253 0.000 0.872 16 V CB 2.073 34.134 31.823 0.396 0.000 0.998 16 V HN 0.840 nan 8.190 nan 0.000 0.423 17 T N 5.925 120.501 114.554 0.036 0.000 2.886 17 T HA 0.834 5.184 4.350 -0.001 0.000 0.292 17 T C -0.490 174.068 174.700 -0.236 0.000 1.012 17 T CA -0.072 61.883 62.100 -0.241 0.000 0.982 17 T CB 1.680 70.411 68.868 -0.228 0.000 1.018 17 T HN 1.152 nan 8.240 nan 0.000 0.451 18 A N 2.545 125.072 122.820 -0.487 0.000 2.350 18 A HA 0.929 5.248 4.320 -0.001 0.000 0.324 18 A C -1.343 175.959 177.584 -0.471 0.000 1.118 18 A CA -0.663 51.232 52.037 -0.236 0.000 0.783 18 A CB 0.711 19.705 19.000 -0.011 0.000 1.236 18 A HN 0.711 nan 8.150 nan 0.000 0.457 19 F N 0.474 120.433 119.950 0.015 0.000 2.563 19 F HA 0.716 5.242 4.527 -0.001 0.000 0.316 19 F C 0.501 176.318 175.800 0.028 0.000 1.076 19 F CA -0.426 57.580 58.000 0.011 0.000 0.921 19 F CB 2.564 41.574 39.000 0.017 0.000 1.209 19 F HN 0.726 nan 8.300 nan 0.000 0.462 20 A N 1.911 124.849 122.820 0.196 0.000 2.371 20 A HA 0.731 5.051 4.320 -0.001 0.000 0.311 20 A C -0.914 176.731 177.584 0.102 0.000 1.068 20 A CA -0.661 51.450 52.037 0.124 0.000 0.744 20 A CB 0.974 20.021 19.000 0.078 0.000 1.239 20 A HN 0.788 nan 8.150 nan 0.000 0.435 21 N N 1.131 119.876 118.700 0.075 0.000 2.673 21 N HA 0.273 5.013 4.740 -0.001 0.000 0.265 21 N C -1.273 174.254 175.510 0.029 0.000 1.709 21 N CA 0.038 53.118 53.050 0.049 0.000 0.792 21 N CB 1.418 39.931 38.487 0.042 0.000 1.286 21 N HN 0.582 nan 8.380 nan 0.000 0.506 22 S N -0.645 115.071 115.700 0.027 0.000 2.570 22 S HA 0.286 4.755 4.470 -0.001 0.000 0.270 22 S C 0.914 175.522 174.600 0.014 0.000 1.149 22 S CA -0.367 57.841 58.200 0.014 0.000 0.837 22 S CB 1.097 64.304 63.200 0.011 0.000 1.124 22 S HN 0.237 nan 8.310 nan 0.000 0.465 23 S N 1.740 117.444 115.700 0.007 0.000 2.453 23 S HA 0.222 4.691 4.470 -0.001 0.000 0.231 23 S C 0.998 175.603 174.600 0.009 0.000 1.005 23 S CA 0.427 58.632 58.200 0.008 0.000 0.949 23 S CB -0.615 62.587 63.200 0.003 0.000 0.774 23 S HN 1.038 nan 8.310 nan 0.000 0.510 24 G N 0.743 109.548 108.800 0.009 0.000 2.425 24 G HA2 0.489 4.449 3.960 -0.001 0.000 0.302 24 G HA3 0.489 4.449 3.960 -0.001 0.000 0.302 24 G C -0.681 174.230 174.900 0.018 0.000 1.159 24 G CA -0.607 44.499 45.100 0.011 0.000 0.865 24 G HN 0.188 nan 8.290 nan 0.000 0.515 25 T N 2.599 117.165 114.554 0.019 0.000 2.834 25 T HA 0.196 4.546 4.350 -0.001 0.000 0.298 25 T C 0.144 174.863 174.700 0.032 0.000 0.966 25 T CA 0.024 62.139 62.100 0.026 0.000 1.141 25 T CB 0.763 69.644 68.868 0.023 0.000 0.905 25 T HN 0.363 nan 8.240 nan 0.000 0.535 26 Q N 2.369 122.195 119.800 0.043 0.000 2.230 26 Q HA 0.450 4.789 4.340 -0.001 0.000 0.253 26 Q C -0.282 175.757 176.000 0.065 0.000 0.919 26 Q CA -0.281 55.555 55.803 0.055 0.000 0.908 26 Q CB 1.688 30.468 28.738 0.070 0.000 1.245 26 Q HN 0.543 nan 8.270 nan 0.000 0.437 27 T N 1.295 115.888 114.554 0.064 0.000 2.881 27 T HA 0.461 4.811 4.350 -0.001 0.000 0.291 27 T C -0.564 174.180 174.700 0.074 0.000 0.990 27 T CA -0.452 61.686 62.100 0.064 0.000 0.976 27 T CB 1.278 70.168 68.868 0.037 0.000 0.970 27 T HN 0.223 nan 8.240 nan 0.000 0.438 28 V N 4.322 124.295 119.914 0.098 0.000 2.417 28 V HA 0.499 4.619 4.120 -0.001 0.000 0.291 28 V C -0.341 175.759 176.094 0.009 0.000 1.024 28 V CA -0.939 61.427 62.300 0.109 0.000 0.861 28 V CB 1.671 33.638 31.823 0.240 0.000 0.985 28 V HN 0.806 nan 8.190 nan 0.000 0.436 29 N N 2.555 121.258 118.700 0.005 0.000 2.321 29 N HA 0.686 5.426 4.740 -0.001 0.000 0.299 29 N C -1.146 174.358 175.510 -0.010 0.000 1.048 29 N CA -0.444 52.576 53.050 -0.051 0.000 0.836 29 N CB 2.383 40.852 38.487 -0.030 0.000 1.269 29 N HN 0.433 nan 8.380 nan 0.000 0.486 30 V N 2.943 122.829 119.914 -0.047 0.000 2.378 30 V HA 0.444 4.563 4.120 -0.001 0.000 0.288 30 V C -0.800 175.316 176.094 0.036 0.000 1.016 30 V CA -0.725 61.601 62.300 0.044 0.000 0.840 30 V CB 0.877 32.751 31.823 0.086 0.000 0.994 30 V HN 0.438 nan 8.190 nan 0.000 0.431 31 L N 5.721 126.978 121.223 0.057 0.000 2.317 31 L HA 0.658 4.998 4.340 -0.001 0.000 0.281 31 L C -0.150 176.759 176.870 0.065 0.000 1.024 31 L CA -0.277 54.587 54.840 0.041 0.000 0.810 31 L CB 1.865 43.936 42.059 0.020 0.000 1.240 31 L HN 0.373 nan 8.230 nan 0.000 0.427 32 V N 3.127 123.077 119.914 0.060 0.000 2.444 32 V HA 0.387 4.507 4.120 -0.001 0.000 0.294 32 V C 0.286 176.397 176.094 0.028 0.000 1.022 32 V CA -0.726 61.614 62.300 0.066 0.000 0.850 32 V CB 1.325 33.214 31.823 0.110 0.000 0.992 32 V HN 0.854 nan 8.190 nan 0.000 0.426 33 N N 4.917 123.623 118.700 0.010 0.000 2.738 33 N HA -0.215 4.524 4.740 -0.001 0.000 0.249 33 N C 0.622 176.131 175.510 -0.001 0.000 1.047 33 N CA 1.091 54.140 53.050 -0.001 0.000 0.707 33 N CB -0.962 37.525 38.487 0.000 0.000 0.937 33 N HN 0.920 nan 8.380 nan 0.000 0.545 34 N N -1.829 116.870 118.700 -0.001 0.000 2.741 34 N HA -0.221 4.519 4.740 -0.001 0.000 0.251 34 N C -1.096 174.413 175.510 -0.002 0.000 1.112 34 N CA 1.588 54.636 53.050 -0.003 0.000 0.750 34 N CB -1.052 37.431 38.487 -0.007 0.000 1.119 34 N HN 0.769 nan 8.380 nan 0.000 0.561 35 E N -0.013 120.188 120.200 0.002 0.000 2.234 35 E HA 0.280 4.629 4.350 -0.001 0.000 0.266 35 E C -0.575 176.023 176.600 -0.003 0.000 0.877 35 E CA -0.568 55.830 56.400 -0.003 0.000 0.758 35 E CB 1.305 31.003 29.700 -0.003 0.000 1.170 35 E HN -0.069 nan 8.360 nan 0.000 0.415 36 T N 1.897 116.443 114.554 -0.014 0.000 2.831 36 T HA 0.102 4.452 4.350 -0.001 0.000 0.291 36 T C 0.720 175.400 174.700 -0.034 0.000 0.981 36 T CA 0.359 62.443 62.100 -0.028 0.000 1.174 36 T CB 0.626 69.470 68.868 -0.041 0.000 0.929 36 T HN 0.629 nan 8.240 nan 0.000 0.532 37 A N 2.655 125.452 122.820 -0.038 0.000 2.192 37 A HA 0.739 5.059 4.320 -0.001 0.000 0.208 37 A C 0.900 178.425 177.584 -0.099 0.000 1.220 37 A CA 0.375 52.386 52.037 -0.043 0.000 0.900 37 A CB 0.528 19.528 19.000 -0.001 0.000 0.937 37 A HN 0.988 nan 8.150 nan 0.000 0.487 38 A N -1.295 121.424 122.820 -0.167 0.000 2.589 38 A HA 0.662 4.981 4.320 -0.001 0.000 0.296 38 A C -0.840 176.438 177.584 -0.510 0.000 1.062 38 A CA -0.229 51.598 52.037 -0.350 0.000 0.686 38 A CB 0.843 19.599 19.000 -0.405 0.000 1.282 38 A HN 0.163 nan 8.150 nan 0.000 0.404 39 T N 1.460 115.627 114.554 -0.646 0.000 2.971 39 T HA 0.702 5.051 4.350 -0.001 0.000 0.304 39 T C -1.388 172.982 174.700 -0.551 0.000 1.038 39 T CA -0.080 61.713 62.100 -0.511 0.000 1.007 39 T CB 0.546 69.288 68.868 -0.210 0.000 1.055 39 T HN 0.428 nan 8.240 nan 0.000 0.451 40 F N 0.928 120.883 119.950 0.008 0.000 2.577 40 F HA 0.859 5.385 4.527 -0.000 0.000 0.318 40 F C 0.480 176.282 175.800 0.004 0.000 1.065 40 F CA -1.036 56.963 58.000 -0.003 0.000 0.929 40 F CB 2.264 41.257 39.000 -0.012 0.000 1.237 40 F HN 0.520 nan 8.300 nan 0.000 0.468 41 S N -0.147 115.674 115.700 0.202 0.000 2.565 41 S HA 0.899 5.368 4.470 -0.001 0.000 0.269 41 S C -0.823 173.825 174.600 0.079 0.000 1.153 41 S CA 0.007 58.274 58.200 0.112 0.000 0.835 41 S CB 1.831 65.074 63.200 0.071 0.000 1.122 41 S HN 1.412 nan 8.310 nan 0.000 0.462 42 G N 1.528 110.363 108.800 0.058 0.000 2.356 42 G HA2 0.480 4.439 3.960 -0.001 0.000 0.294 42 G HA3 0.480 4.439 3.960 -0.001 0.000 0.294 42 G C -2.407 172.515 174.900 0.036 0.000 1.423 42 G CA -0.363 44.760 45.100 0.039 0.000 0.806 42 G HN 0.618 nan 8.290 nan 0.000 0.527 43 Q N 0.219 120.036 119.800 0.028 0.000 2.295 43 Q HA 0.634 4.973 4.340 -0.001 0.000 0.259 43 Q C -1.455 174.561 176.000 0.025 0.000 0.966 43 Q CA -0.528 55.291 55.803 0.027 0.000 0.763 43 Q CB 1.502 30.253 28.738 0.022 0.000 1.283 43 Q HN 1.046 nan 8.270 nan 0.000 0.445 44 S N 1.780 117.498 115.700 0.031 0.000 2.533 44 S HA 0.571 5.040 4.470 -0.001 0.000 0.271 44 S C -0.248 174.372 174.600 0.033 0.000 1.143 44 S CA -0.016 58.202 58.200 0.031 0.000 0.891 44 S CB 1.337 64.559 63.200 0.037 0.000 1.105 44 S HN 0.560 nan 8.310 nan 0.000 0.468 45 T N 0.775 115.345 114.554 0.027 0.000 3.248 45 T HA 0.374 4.724 4.350 -0.001 0.000 0.271 45 T C 0.092 174.807 174.700 0.026 0.000 1.005 45 T CA -0.370 61.745 62.100 0.024 0.000 0.902 45 T CB -0.582 68.296 68.868 0.016 0.000 1.102 45 T HN 0.433 nan 8.240 nan 0.000 0.548 46 N N 1.607 120.328 118.700 0.035 0.000 2.547 46 N HA 0.191 4.931 4.740 -0.001 0.000 0.285 46 N C -0.046 175.498 175.510 0.056 0.000 1.600 46 N CA -0.268 52.804 53.050 0.036 0.000 0.872 46 N CB -0.280 38.223 38.487 0.028 0.000 1.412 46 N HN 0.219 nan 8.380 nan 0.000 0.489 47 N N -0.174 118.571 118.700 0.075 0.000 2.721 47 N HA -0.216 4.524 4.740 -0.001 0.000 0.249 47 N C -0.658 174.965 175.510 0.188 0.000 1.072 47 N CA 0.817 53.948 53.050 0.135 0.000 0.710 47 N CB -1.097 37.446 38.487 0.093 0.000 0.993 47 N HN 0.507 nan 8.380 nan 0.000 0.547 48 A N -0.577 122.311 122.820 0.113 0.000 2.498 48 A HA 0.342 4.661 4.320 -0.001 0.000 0.239 48 A C 0.663 178.261 177.584 0.024 0.000 1.068 48 A CA 0.020 52.096 52.037 0.064 0.000 0.766 48 A CB 0.585 19.600 19.000 0.025 0.000 1.003 48 A HN 0.311 nan 8.150 nan 0.000 0.497 49 V N 5.342 125.207 119.914 -0.082 0.000 2.276 49 V HA 0.024 4.144 4.120 -0.001 0.000 0.249 49 V C 1.445 177.373 176.094 -0.277 0.000 1.160 49 V CA 0.569 62.658 62.300 -0.351 0.000 1.042 49 V CB -0.649 30.957 31.823 -0.361 0.000 1.224 49 V HN 0.821 nan 8.190 nan 0.000 0.496 50 I N 1.124 121.552 120.570 -0.237 0.000 2.916 50 I HA 0.337 4.506 4.170 -0.001 0.000 0.267 50 I C 0.891 176.874 176.117 -0.224 0.000 1.263 50 I CA 0.866 62.075 61.300 -0.152 0.000 1.471 50 I CB -0.106 37.866 38.000 -0.046 0.000 1.089 50 I HN 0.563 nan 8.210 nan 0.000 0.468 51 G N -0.426 108.071 108.800 -0.504 0.000 2.556 51 G HA2 0.482 4.441 3.960 -0.001 0.000 0.294 51 G HA3 0.482 4.441 3.960 -0.001 0.000 0.294 51 G C -1.397 172.749 174.900 -1.256 0.000 1.516 51 G CA -0.080 44.504 45.100 -0.860 0.000 0.824 51 G HN 0.073 nan 8.290 nan 0.000 0.535 52 T N -0.785 113.212 114.554 -0.929 0.000 2.885 52 T HA 0.736 5.085 4.350 -0.001 0.000 0.322 52 T C -1.371 173.240 174.700 -0.148 0.000 1.387 52 T CA -0.365 61.402 62.100 -0.555 0.000 1.041 52 T CB 1.990 70.664 68.868 -0.324 0.000 1.287 52 T HN 1.035 nan 8.240 nan 0.000 0.491 53 Q N 1.946 121.755 119.800 0.015 0.000 2.647 53 Q HA 0.609 4.948 4.340 -0.001 0.000 0.283 53 Q C -2.149 173.832 176.000 -0.032 0.000 0.943 53 Q CA -0.759 55.087 55.803 0.072 0.000 0.813 53 Q CB 1.923 30.805 28.738 0.240 0.000 1.477 53 Q HN 0.546 nan 8.270 nan 0.000 0.393 54 V N 3.815 123.674 119.914 -0.091 0.000 2.398 54 V HA 0.545 4.665 4.120 -0.001 0.000 0.286 54 V C -0.277 175.645 176.094 -0.287 0.000 1.026 54 V CA -0.367 61.819 62.300 -0.191 0.000 0.868 54 V CB 1.122 32.875 31.823 -0.116 0.000 0.982 54 V HN 0.640 nan 8.190 nan 0.000 0.443 55 L N 3.614 124.477 121.223 -0.600 0.000 2.279 55 L HA 0.662 5.001 4.340 -0.001 0.000 0.262 55 L C -0.232 176.325 176.870 -0.521 0.000 1.019 55 L CA -0.768 53.714 54.840 -0.597 0.000 0.823 55 L CB 2.098 43.703 42.059 -0.757 0.000 1.358 55 L HN 0.525 nan 8.230 nan 0.000 0.432 56 N N -0.420 118.177 118.700 -0.170 0.000 2.372 56 N HA 0.126 4.865 4.740 -0.001 0.000 0.291 56 N C 0.533 176.168 175.510 0.207 0.000 1.024 56 N CA -0.121 52.945 53.050 0.025 0.000 0.873 56 N CB 2.065 40.552 38.487 0.000 0.000 1.206 56 N HN 0.682 nan 8.380 nan 0.000 0.486 57 S N 1.905 117.769 115.700 0.274 0.000 2.474 57 S HA 0.083 4.552 4.470 -0.001 0.000 0.235 57 S C 1.167 175.793 174.600 0.043 0.000 0.997 57 S CA 0.599 58.885 58.200 0.144 0.000 0.949 57 S CB -0.706 62.434 63.200 -0.099 0.000 0.766 57 S HN 1.034 nan 8.310 nan 0.000 0.517 58 G N 1.201 110.023 108.800 0.036 0.000 2.804 58 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.230 58 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.230 58 G C 0.704 175.599 174.900 -0.009 0.000 1.386 58 G CA 0.490 45.597 45.100 0.012 0.000 0.875 58 G HN 1.213 nan 8.290 nan 0.000 0.557 59 S N -0.956 114.739 115.700 -0.008 0.000 2.399 59 S HA -0.114 4.356 4.470 -0.001 0.000 0.231 59 S C 2.582 177.170 174.600 -0.020 0.000 1.022 59 S CA 2.473 60.665 58.200 -0.013 0.000 0.983 59 S CB -0.518 62.676 63.200 -0.009 0.000 0.803 59 S HN 2.259 nan 8.310 nan 0.000 0.480 60 S N 0.712 116.399 115.700 -0.022 0.000 2.425 60 S HA 0.377 4.846 4.470 -0.001 0.000 0.225 60 S C 1.919 176.490 174.600 -0.048 0.000 1.024 60 S CA 0.769 58.952 58.200 -0.029 0.000 0.951 60 S CB -0.993 62.193 63.200 -0.023 0.000 0.796 60 S HN 1.530 nan 8.310 nan 0.000 0.498 61 G N 1.454 110.215 108.800 -0.065 0.000 2.184 61 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.264 61 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.264 61 G C 0.012 174.829 174.900 -0.138 0.000 0.975 61 G CA 0.560 45.586 45.100 -0.123 0.000 0.642 61 G HN 0.789 nan 8.290 nan 0.000 0.536 62 K N 0.570 120.921 120.400 -0.082 0.000 2.312 62 K HA 0.524 4.844 4.320 -0.001 0.000 0.287 62 K C -0.329 176.234 176.600 -0.061 0.000 1.062 62 K CA -0.394 55.853 56.287 -0.066 0.000 0.934 62 K CB 0.753 33.229 32.500 -0.040 0.000 1.027 62 K HN 0.056 nan 8.250 nan 0.000 0.478 63 V N 4.766 124.642 119.914 -0.063 0.000 2.588 63 V HA 0.287 4.407 4.120 -0.001 0.000 0.304 63 V C -0.741 175.382 176.094 0.049 0.000 1.042 63 V CA -0.817 61.471 62.300 -0.020 0.000 0.877 63 V CB 1.576 33.299 31.823 -0.166 0.000 0.996 63 V HN 0.830 nan 8.190 nan 0.000 0.425 64 Q N 2.987 122.821 119.800 0.057 0.000 2.356 64 Q HA 0.733 5.073 4.340 -0.001 0.000 0.270 64 Q C -1.936 174.118 176.000 0.089 0.000 1.058 64 Q CA -0.502 55.320 55.803 0.032 0.000 0.802 64 Q CB 2.518 31.247 28.738 -0.014 0.000 1.303 64 Q HN 0.576 nan 8.270 nan 0.000 0.444 65 V N 3.874 123.853 119.914 0.109 0.000 2.435 65 V HA 0.410 4.529 4.120 -0.001 0.000 0.290 65 V C -0.602 175.548 176.094 0.093 0.000 1.030 65 V CA -0.519 61.870 62.300 0.147 0.000 0.881 65 V CB 1.634 33.607 31.823 0.251 0.000 0.983 65 V HN 0.812 nan 8.190 nan 0.000 0.445 66 Q N 2.969 122.817 119.800 0.081 0.000 2.365 66 Q HA 0.770 5.110 4.340 -0.001 0.000 0.269 66 Q C -1.538 174.506 176.000 0.073 0.000 1.061 66 Q CA -0.717 55.122 55.803 0.060 0.000 0.816 66 Q CB 3.062 31.820 28.738 0.034 0.000 1.325 66 Q HN 0.556 nan 8.270 nan 0.000 0.446 67 V N 1.515 121.472 119.914 0.071 0.000 2.588 67 V HA 0.667 4.787 4.120 -0.001 0.000 0.304 67 V C -0.650 175.475 176.094 0.053 0.000 1.042 67 V CA -0.568 61.777 62.300 0.075 0.000 0.877 67 V CB 1.843 33.722 31.823 0.094 0.000 0.996 67 V HN 0.920 nan 8.190 nan 0.000 0.425 68 S N 3.143 118.870 115.700 0.046 0.000 2.588 68 S HA 0.898 5.368 4.470 -0.001 0.000 0.275 68 S C -1.312 173.306 174.600 0.030 0.000 1.130 68 S CA -0.793 57.426 58.200 0.032 0.000 0.855 68 S CB 2.218 65.433 63.200 0.024 0.000 1.116 68 S HN 0.495 nan 8.310 nan 0.000 0.472 69 V N 2.148 122.075 119.914 0.021 0.000 2.525 69 V HA 0.511 4.631 4.120 -0.001 0.000 0.299 69 V C 0.060 176.161 176.094 0.013 0.000 1.034 69 V CA -0.830 61.480 62.300 0.018 0.000 0.863 69 V CB 0.723 32.554 31.823 0.013 0.000 0.999 69 V HN 1.148 nan 8.190 nan 0.000 0.423 70 N N 3.609 122.317 118.700 0.013 0.000 2.735 70 N HA -0.247 4.493 4.740 -0.001 0.000 0.248 70 N C 1.116 176.631 175.510 0.009 0.000 1.083 70 N CA 0.545 53.601 53.050 0.010 0.000 0.703 70 N CB -0.665 37.826 38.487 0.007 0.000 1.005 70 N HN 1.463 nan 8.380 nan 0.000 0.550 71 G N -1.539 107.267 108.800 0.010 0.000 2.179 71 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.260 71 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.260 71 G C 0.021 174.927 174.900 0.009 0.000 0.977 71 G CA 0.504 45.609 45.100 0.009 0.000 0.641 71 G HN 0.401 nan 8.290 nan 0.000 0.533 72 R N 0.098 120.604 120.500 0.010 0.000 2.346 72 R HA 0.590 4.929 4.340 -0.001 0.000 0.311 72 R C -2.547 173.762 176.300 0.014 0.000 0.983 72 R CA -1.327 54.779 56.100 0.010 0.000 0.880 72 R CB 1.004 31.309 30.300 0.007 0.000 1.100 72 R HN 0.262 nan 8.270 nan 0.000 0.453 73 P HA 0.181 nan 4.420 nan 0.000 0.271 73 P C -0.491 176.823 177.300 0.024 0.000 1.226 73 P CA 0.113 63.226 63.100 0.022 0.000 0.765 73 P CB 0.697 32.410 31.700 0.020 0.000 0.835 74 S N 1.611 117.330 115.700 0.032 0.000 2.614 74 S HA 0.118 4.588 4.470 -0.001 0.000 0.265 74 S C 0.039 174.670 174.600 0.053 0.000 1.303 74 S CA -0.284 57.934 58.200 0.031 0.000 1.000 74 S CB 0.158 63.379 63.200 0.035 0.000 0.935 74 S HN 0.468 nan 8.310 nan 0.000 0.551 75 D N 1.280 121.717 120.400 0.061 0.000 2.325 75 D HA 0.304 4.943 4.640 -0.001 0.000 0.251 75 D C -0.678 175.750 176.300 0.213 0.000 1.196 75 D CA -0.104 53.973 54.000 0.128 0.000 0.866 75 D CB 0.115 41.011 40.800 0.160 0.000 1.101 75 D HN 0.264 nan 8.370 nan 0.000 0.476 76 L N 3.547 124.866 121.223 0.161 0.000 2.343 76 L HA 0.607 4.947 4.340 -0.001 0.000 0.275 76 L C -0.117 176.825 176.870 0.121 0.000 1.056 76 L CA -1.194 53.741 54.840 0.158 0.000 0.804 76 L CB 1.448 43.565 42.059 0.098 0.000 1.203 76 L HN 0.264 nan 8.230 nan 0.000 0.440 77 V N -0.684 119.294 119.914 0.107 0.000 2.841 77 V HA 0.937 5.057 4.120 -0.001 0.000 0.310 77 V C -0.426 175.713 176.094 0.074 0.000 1.090 77 V CA -0.412 61.897 62.300 0.015 0.000 0.930 77 V CB 1.622 33.365 31.823 -0.134 0.000 1.014 77 V HN 0.915 nan 8.190 nan 0.000 0.425 78 S N 1.755 117.499 115.700 0.073 0.000 2.615 78 S HA 1.037 5.506 4.470 -0.001 0.000 0.269 78 S C -0.595 174.109 174.600 0.173 0.000 1.161 78 S CA -0.273 58.032 58.200 0.175 0.000 0.817 78 S CB 1.587 64.922 63.200 0.225 0.000 1.131 78 S HN 2.740 nan 8.310 nan 0.000 0.467 79 A N 0.410 123.401 122.820 0.284 0.000 2.583 79 A HA 0.739 5.059 4.320 -0.001 0.000 0.292 79 A C -1.754 175.984 177.584 0.257 0.000 1.045 79 A CA -0.635 51.540 52.037 0.231 0.000 0.672 79 A CB 1.363 20.426 19.000 0.104 0.000 1.283 79 A HN 0.965 nan 8.150 nan 0.000 0.419 80 Q N 0.691 120.614 119.800 0.206 0.000 2.337 80 Q HA 0.706 5.045 4.340 -0.001 0.000 0.266 80 Q C -1.769 174.267 176.000 0.061 0.000 1.023 80 Q CA -0.636 55.235 55.803 0.115 0.000 0.829 80 Q CB 2.011 30.857 28.738 0.180 0.000 1.306 80 Q HN 0.742 nan 8.270 nan 0.000 0.449 81 V N 5.184 125.117 119.914 0.031 0.000 2.588 81 V HA 0.532 4.651 4.120 -0.001 0.000 0.304 81 V C -0.509 175.601 176.094 0.027 0.000 1.042 81 V CA -0.662 61.653 62.300 0.025 0.000 0.877 81 V CB 1.859 33.679 31.823 -0.005 0.000 0.996 81 V HN 0.726 nan 8.190 nan 0.000 0.425 82 I N 5.279 125.848 120.570 -0.001 0.000 2.406 82 I HA 0.496 4.665 4.170 -0.001 0.000 0.290 82 I C -0.734 175.382 176.117 -0.002 0.000 0.999 82 I CA -0.465 60.813 61.300 -0.037 0.000 1.124 82 I CB 1.778 39.744 38.000 -0.057 0.000 1.289 82 I HN 0.324 nan 8.210 nan 0.000 0.441 83 L N 4.764 125.997 121.223 0.016 0.000 2.325 83 L HA 0.344 4.683 4.340 -0.001 0.000 0.278 83 L C 1.096 177.963 176.870 -0.005 0.000 1.023 83 L CA -0.522 54.331 54.840 0.022 0.000 0.811 83 L CB 1.642 43.745 42.059 0.074 0.000 1.249 83 L HN 0.729 nan 8.230 nan 0.000 0.431 84 T N 2.101 116.653 114.554 -0.004 0.000 3.799 84 T HA -0.273 4.077 4.350 -0.001 0.000 0.358 84 T C 0.995 175.687 174.700 -0.014 0.000 0.759 84 T CA 1.276 63.372 62.100 -0.007 0.000 1.869 84 T CB -1.209 67.656 68.868 -0.005 0.000 1.837 84 T HN 0.905 nan 8.240 nan 0.000 0.762 85 N N -0.527 118.163 118.700 -0.016 0.000 2.713 85 N HA -0.188 4.552 4.740 -0.001 0.000 0.251 85 N C 0.480 175.974 175.510 -0.027 0.000 1.117 85 N CA 2.147 55.188 53.050 -0.016 0.000 0.770 85 N CB -0.389 38.096 38.487 -0.003 0.000 1.137 85 N HN 0.787 nan 8.380 nan 0.000 0.566 86 E N -1.784 118.385 120.200 -0.053 0.000 2.661 86 E HA 0.175 4.524 4.350 -0.001 0.000 0.202 86 E C -0.241 176.264 176.600 -0.159 0.000 0.911 86 E CA -0.227 56.130 56.400 -0.071 0.000 1.581 86 E CB -0.083 29.591 29.700 -0.043 0.000 1.667 86 E HN 0.253 nan 8.360 nan 0.000 0.911 87 L N 3.337 124.456 121.223 -0.173 0.000 2.260 87 L HA 0.335 4.675 4.340 -0.001 0.000 0.289 87 L C -0.567 176.039 176.870 -0.440 0.000 1.057 87 L CA -0.048 54.615 54.840 -0.296 0.000 0.811 87 L CB 0.371 42.331 42.059 -0.165 0.000 1.184 87 L HN -0.120 nan 8.230 nan 0.000 0.429 88 N N 5.479 123.680 118.700 -0.830 0.000 2.400 88 N HA 0.408 5.147 4.740 -0.001 0.000 0.288 88 N C -1.498 173.363 175.510 -1.082 0.000 1.024 88 N CA -0.222 52.181 53.050 -1.078 0.000 0.894 88 N CB 1.410 38.575 38.487 -2.204 0.000 1.173 88 N HN 0.363 nan 8.380 nan 0.000 0.487 89 F N 0.816 120.459 119.950 -0.511 0.000 2.477 89 F HA 0.474 5.000 4.527 -0.001 0.000 0.335 89 F C 0.149 175.766 175.800 -0.305 0.000 1.130 89 F CA -0.925 56.887 58.000 -0.312 0.000 0.948 89 F CB 1.675 40.566 39.000 -0.182 0.000 1.154 89 F HN 0.361 nan 8.300 nan 0.000 0.439 90 A N 5.662 128.383 122.820 -0.165 0.000 2.267 90 A HA 0.811 5.130 4.320 -0.001 0.000 0.315 90 A C -1.010 176.386 177.584 -0.314 0.000 1.297 90 A CA -0.509 51.181 52.037 -0.577 0.000 0.865 90 A CB 0.273 18.578 19.000 -1.158 0.000 1.165 90 A HN 0.788 nan 8.150 nan 0.000 0.513 91 L N 2.815 123.993 121.223 -0.076 0.000 2.317 91 L HA 0.728 5.067 4.340 -0.001 0.000 0.281 91 L C -0.726 176.294 176.870 0.251 0.000 1.024 91 L CA -0.933 53.969 54.840 0.104 0.000 0.810 91 L CB 1.899 44.002 42.059 0.074 0.000 1.240 91 L HN 0.374 nan 8.230 nan 0.000 0.427 92 V N 1.305 121.365 119.914 0.243 0.000 2.638 92 V HA 0.769 4.889 4.120 -0.001 0.000 0.306 92 V C 0.196 176.409 176.094 0.199 0.000 1.052 92 V CA -0.477 61.978 62.300 0.259 0.000 0.885 92 V CB 1.856 33.862 31.823 0.304 0.000 0.999 92 V HN 0.891 nan 8.190 nan 0.000 0.424 93 G N 2.155 111.065 108.800 0.184 0.000 2.537 93 G HA2 0.853 4.813 3.960 -0.001 0.000 0.308 93 G HA3 0.853 4.813 3.960 -0.001 0.000 0.308 93 G C -0.724 174.329 174.900 0.254 0.000 1.237 93 G CA -0.319 44.901 45.100 0.200 0.000 0.968 93 G HN 1.104 nan 8.290 nan 0.000 0.481 94 S N -0.881 114.970 115.700 0.251 0.000 2.537 94 S HA 0.633 5.102 4.470 -0.001 0.000 0.271 94 S C -1.418 173.175 174.600 -0.012 0.000 1.148 94 S CA -0.877 57.439 58.200 0.194 0.000 0.868 94 S CB 2.367 65.644 63.200 0.127 0.000 1.115 94 S HN 0.812 nan 8.310 nan 0.000 0.461 95 E N 0.571 120.659 120.200 -0.186 0.000 2.176 95 E HA 0.512 4.862 4.350 -0.001 0.000 0.267 95 E C -0.504 175.992 176.600 -0.174 0.000 0.893 95 E CA -0.537 55.614 56.400 -0.415 0.000 0.761 95 E CB 1.384 30.530 29.700 -0.924 0.000 1.133 95 E HN 0.688 nan 8.360 nan 0.000 0.409 96 D N 2.462 122.787 120.400 -0.125 0.000 2.398 96 D HA 0.249 4.888 4.640 -0.001 0.000 0.210 96 D C 0.663 176.926 176.300 -0.061 0.000 1.094 96 D CA 0.040 54.002 54.000 -0.062 0.000 0.839 96 D CB 0.694 41.476 40.800 -0.030 0.000 0.963 96 D HN 0.397 nan 8.370 nan 0.000 0.506 97 G N -0.420 108.325 108.800 -0.092 0.000 3.214 97 G HA2 0.458 4.418 3.960 -0.001 0.000 0.188 97 G HA3 0.458 4.418 3.960 -0.001 0.000 0.188 97 G C -0.085 174.770 174.900 -0.074 0.000 1.126 97 G CA -0.075 44.984 45.100 -0.067 0.000 0.796 97 G HN 0.178 nan 8.290 nan 0.000 0.631 98 T N -1.702 112.819 114.554 -0.056 0.000 3.393 98 T HA 0.233 4.583 4.350 -0.001 0.000 0.298 98 T C -0.026 174.655 174.700 -0.032 0.000 1.004 98 T CA 0.547 62.624 62.100 -0.039 0.000 0.956 98 T CB 0.436 69.295 68.868 -0.016 0.000 1.182 98 T HN 0.381 nan 8.240 nan 0.000 0.497 99 D N 1.017 121.385 120.400 -0.052 0.000 2.342 99 D HA 0.094 4.734 4.640 -0.001 0.000 0.221 99 D C 0.624 176.911 176.300 -0.022 0.000 1.101 99 D CA -0.513 53.468 54.000 -0.032 0.000 0.837 99 D CB -0.869 39.911 40.800 -0.033 0.000 0.938 99 D HN 0.580 nan 8.370 nan 0.000 0.508 100 N N 0.392 119.075 118.700 -0.028 0.000 2.738 100 N HA -0.208 4.531 4.740 -0.001 0.000 0.249 100 N C -1.410 174.130 175.510 0.050 0.000 1.047 100 N CA 0.420 53.506 53.050 0.060 0.000 0.707 100 N CB -0.723 37.824 38.487 0.101 0.000 0.937 100 N HN 0.260 nan 8.380 nan 0.000 0.545 101 D N 0.434 120.768 120.400 -0.110 0.000 2.440 101 D HA 0.180 4.820 4.640 -0.001 0.000 0.252 101 D C -0.467 175.719 176.300 -0.190 0.000 1.180 101 D CA -0.352 53.612 54.000 -0.061 0.000 0.894 101 D CB 0.173 40.938 40.800 -0.058 0.000 1.111 101 D HN 0.242 nan 8.370 nan 0.000 0.544 102 Y N 2.061 122.370 120.300 0.014 0.000 2.537 102 Y HA 0.252 4.802 4.550 -0.001 0.000 0.303 102 Y C 1.576 177.490 175.900 0.024 0.000 1.176 102 Y CA -0.212 57.901 58.100 0.022 0.000 1.273 102 Y CB 0.228 38.700 38.460 0.021 0.000 1.110 102 Y HN 0.336 nan 8.280 nan 0.000 0.518 103 N N -0.113 118.636 118.700 0.082 0.000 2.230 103 N HA -0.055 4.685 4.740 -0.001 0.000 0.202 103 N C 0.591 176.130 175.510 0.049 0.000 1.119 103 N CA 0.283 53.369 53.050 0.060 0.000 0.851 103 N CB 0.259 38.764 38.487 0.030 0.000 0.990 103 N HN 0.428 nan 8.380 nan 0.000 0.497 104 D N 1.396 121.808 120.400 0.019 0.000 2.133 104 D HA -0.094 4.546 4.640 -0.001 0.000 0.195 104 D C 0.569 176.905 176.300 0.059 0.000 0.997 104 D CA 1.012 55.022 54.000 0.017 0.000 0.840 104 D CB 0.311 41.097 40.800 -0.025 0.000 0.947 104 D HN 0.213 nan 8.370 nan 0.000 0.452 105 A N -0.019 122.852 122.820 0.086 0.000 2.437 105 A HA 0.537 4.856 4.320 -0.001 0.000 0.293 105 A C -1.031 176.652 177.584 0.166 0.000 1.038 105 A CA -0.566 51.549 52.037 0.130 0.000 0.708 105 A CB 1.834 20.903 19.000 0.116 0.000 1.251 105 A HN -0.090 nan 8.150 nan 0.000 0.409 106 V N 2.345 122.394 119.914 0.226 0.000 2.604 106 V HA 0.670 4.789 4.120 -0.001 0.000 0.305 106 V C -0.540 175.771 176.094 0.361 0.000 1.043 106 V CA -0.555 61.893 62.300 0.247 0.000 0.888 106 V CB 1.923 33.837 31.823 0.151 0.000 0.995 106 V HN 0.744 nan 8.190 nan 0.000 0.429 107 V N 4.694 124.792 119.914 0.306 0.000 2.588 107 V HA 0.564 4.683 4.120 -0.001 0.000 0.304 107 V C -0.565 175.707 176.094 0.296 0.000 1.042 107 V CA -0.627 61.863 62.300 0.316 0.000 0.877 107 V CB 2.092 34.087 31.823 0.287 0.000 0.996 107 V HN 0.581 nan 8.190 nan 0.000 0.425 108 V N 6.088 126.195 119.914 0.322 0.000 2.448 108 V HA 0.550 4.669 4.120 -0.001 0.000 0.295 108 V C -0.328 175.908 176.094 0.236 0.000 1.025 108 V CA -0.389 62.077 62.300 0.276 0.000 0.859 108 V CB 1.855 33.890 31.823 0.354 0.000 0.988 108 V HN 0.696 nan 8.190 nan 0.000 0.431 109 I N 6.284 126.960 120.570 0.178 0.000 2.433 109 I HA 0.530 4.699 4.170 -0.001 0.000 0.292 109 I C -0.581 175.642 176.117 0.176 0.000 1.001 109 I CA -0.394 61.041 61.300 0.225 0.000 1.119 109 I CB 1.830 39.917 38.000 0.145 0.000 1.289 109 I HN 0.777 nan 8.210 nan 0.000 0.438 110 N N 6.388 125.217 118.700 0.215 0.000 2.242 110 N HA 0.543 5.282 4.740 -0.001 0.000 0.292 110 N C -1.737 173.905 175.510 0.220 0.000 1.125 110 N CA -0.698 52.340 53.050 -0.020 0.000 0.783 110 N CB 2.478 40.812 38.487 -0.255 0.000 1.558 110 N HN 0.726 nan 8.380 nan 0.000 0.472 111 W N -0.279 120.929 121.300 -0.153 0.000 3.146 111 W HA 0.655 5.315 4.660 -0.000 0.000 0.319 111 W C -3.152 173.296 176.519 -0.117 0.000 1.258 111 W CA -1.460 55.844 57.345 -0.069 0.000 1.189 111 W CB 0.457 29.924 29.460 0.011 0.000 1.412 111 W HN 0.327 nan 8.180 nan 0.000 0.567 112 P HA 0.355 nan 4.420 nan 0.000 0.276 112 P C -0.741 176.621 177.300 0.103 0.000 1.261 112 P CA -0.036 63.191 63.100 0.212 0.000 0.800 112 P CB 1.900 33.691 31.700 0.151 0.000 1.066 113 L N -0.686 120.602 121.223 0.107 0.000 2.298 113 L HA 0.721 5.060 4.340 -0.001 0.000 0.268 113 L C 1.000 177.892 176.870 0.037 0.000 1.010 113 L CA -0.484 54.390 54.840 0.057 0.000 0.812 113 L CB 0.942 43.035 42.059 0.057 0.000 1.331 113 L HN 0.771 nan 8.230 nan 0.000 0.450 114 G N 0.000 108.812 108.800 0.021 0.000 5.446 114 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 114 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 114 G CA 0.000 45.109 45.100 0.015 0.000 0.502 114 G HN 0.000 nan 8.290 nan 0.000 0.925