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 2vud_1_D 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 0.000 177.568 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 2 T N 3.207 117.738 114.554 -0.037 0.000 2.916 2 T HA 0.444 4.682 4.350 -0.187 0.000 0.303 2 T C -0.116 174.537 174.700 -0.078 0.000 1.025 2 T CA 0.248 62.315 62.100 -0.054 0.000 1.142 2 T CB 0.250 69.079 68.868 -0.065 0.000 0.947 2 T HN 0.542 nan 8.240 nan 0.000 0.544 3 Q N 0.624 120.375 119.800 -0.082 0.000 2.413 3 Q HA 0.546 4.774 4.340 -0.187 0.000 0.276 3 Q C 0.879 176.779 176.000 -0.166 0.000 1.099 3 Q CA -0.516 55.223 55.803 -0.108 0.000 0.814 3 Q CB 2.079 30.798 28.738 -0.032 0.000 1.379 3 Q HN 1.000 nan 8.270 nan 0.000 0.436 4 G N 0.110 108.734 108.800 -0.293 0.000 2.143 4 G HA2 -0.219 3.629 3.960 -0.187 0.000 0.249 4 G HA3 -0.219 3.629 3.960 -0.187 0.000 0.249 4 G C -0.272 174.270 174.900 -0.598 0.000 0.981 4 G CA 0.238 45.141 45.100 -0.328 0.000 0.665 4 G HN 0.324 nan 8.290 nan 0.000 0.528 5 V N 0.516 119.941 119.914 -0.816 0.000 2.448 5 V HA 0.822 4.830 4.120 -0.187 0.000 0.295 5 V C -0.392 175.208 176.094 -0.825 0.000 1.025 5 V CA -0.710 61.230 62.300 -0.600 0.000 0.859 5 V CB 1.301 32.951 31.823 -0.288 0.000 0.988 5 V HN 0.245 nan 8.190 nan 0.000 0.431 6 F N 1.103 121.031 119.950 -0.037 0.000 2.565 6 F HA 0.559 4.976 4.527 -0.184 0.000 0.313 6 F C 0.412 176.147 175.800 -0.108 0.000 1.091 6 F CA -0.728 57.247 58.000 -0.042 0.000 0.915 6 F CB 2.205 41.186 39.000 -0.032 0.000 1.208 6 F HN 0.263 nan 8.300 nan 0.000 0.453 7 T N 4.525 119.142 114.554 0.105 0.000 2.753 7 T HA 0.583 4.821 4.350 -0.187 0.000 0.297 7 T C -0.305 174.345 174.700 -0.084 0.000 0.981 7 T CA -0.361 61.733 62.100 -0.010 0.000 0.956 7 T CB 0.290 69.163 68.868 0.008 0.000 0.936 7 T HN 0.162 nan 8.240 nan 0.000 0.463 8 L N 5.467 126.516 121.223 -0.289 0.000 2.387 8 L HA 0.531 4.759 4.340 -0.187 0.000 0.266 8 L C -1.803 174.887 176.870 -0.300 0.000 1.059 8 L CA -2.279 52.230 54.840 -0.551 0.000 0.801 8 L CB 0.174 41.629 42.059 -1.006 0.000 1.223 8 L HN 0.365 nan 8.230 nan 0.000 0.456 9 P HA 0.099 nan 4.420 nan 0.000 0.269 9 P C -1.020 176.204 177.300 -0.126 0.000 1.209 9 P CA -0.401 62.633 63.100 -0.110 0.000 0.776 9 P CB 0.503 32.186 31.700 -0.027 0.000 0.876 10 A N 3.174 125.954 122.820 -0.066 0.000 2.462 10 A HA 0.102 4.309 4.320 -0.187 0.000 0.243 10 A C 0.837 178.401 177.584 -0.034 0.000 1.076 10 A CA -0.158 51.848 52.037 -0.051 0.000 0.773 10 A CB -0.729 18.254 19.000 -0.029 0.000 1.010 10 A HN 0.720 nan 8.150 nan 0.000 0.493 11 N N 0.183 118.869 118.700 -0.023 0.000 2.738 11 N HA -0.129 4.499 4.740 -0.187 0.000 0.249 11 N C -0.593 174.918 175.510 0.001 0.000 1.047 11 N CA 1.631 54.678 53.050 -0.005 0.000 0.707 11 N CB -1.511 36.974 38.487 -0.003 0.000 0.937 11 N HN 0.717 nan 8.380 nan 0.000 0.545 12 T N 0.600 115.155 114.554 0.001 0.000 2.848 12 T HA 0.358 4.596 4.350 -0.187 0.000 0.285 12 T C 0.586 175.333 174.700 0.078 0.000 0.995 12 T CA -0.722 61.387 62.100 0.014 0.000 0.970 12 T CB 1.938 70.776 68.868 -0.051 0.000 0.976 12 T HN 0.054 nan 8.240 nan 0.000 0.441 13 R N 2.199 122.741 120.500 0.070 0.000 2.491 13 R HA 0.514 4.742 4.340 -0.187 0.000 0.283 13 R C -0.531 175.864 176.300 0.159 0.000 1.072 13 R CA -0.208 55.920 56.100 0.047 0.000 1.048 13 R CB 0.269 30.570 30.300 0.001 0.000 0.983 13 R HN 0.655 nan 8.270 nan 0.000 0.450 14 F N -1.655 118.298 119.950 0.006 0.000 2.588 14 F HA 0.660 5.203 4.527 0.027 0.000 0.310 14 F C -0.194 175.645 175.800 0.066 0.000 1.082 14 F CA -1.377 56.660 58.000 0.061 0.000 0.929 14 F CB 1.251 40.257 39.000 0.010 0.000 1.254 14 F HN 0.470 nan 8.300 nan 0.000 0.455 15 G N 1.229 110.151 108.800 0.203 0.000 2.348 15 G HA2 0.547 4.395 3.960 -0.187 0.000 0.312 15 G HA3 0.547 4.395 3.960 -0.187 0.000 0.312 15 G C -1.810 173.230 174.900 0.234 0.000 1.126 15 G CA -0.953 44.207 45.100 0.101 0.000 0.865 15 G HN 0.993 nan 8.290 nan 0.000 0.474 16 V N 1.995 122.013 119.914 0.173 0.000 2.531 16 V HA 0.822 4.830 4.120 -0.187 0.000 0.301 16 V C -0.529 175.651 176.094 0.144 0.000 1.034 16 V CA -0.326 62.133 62.300 0.265 0.000 0.865 16 V CB 2.093 34.155 31.823 0.398 0.000 0.995 16 V HN 0.811 nan 8.190 nan 0.000 0.424 17 T N 5.981 120.573 114.554 0.062 0.000 2.916 17 T HA 0.819 5.056 4.350 -0.187 0.000 0.298 17 T C -0.576 173.968 174.700 -0.261 0.000 1.031 17 T CA -0.092 61.883 62.100 -0.208 0.000 0.993 17 T CB 1.633 70.364 68.868 -0.228 0.000 1.045 17 T HN 1.144 nan 8.240 nan 0.000 0.454 18 A N 2.681 125.216 122.820 -0.475 0.000 2.365 18 A HA 0.927 5.134 4.320 -0.187 0.000 0.318 18 A C -1.349 175.922 177.584 -0.522 0.000 1.091 18 A CA -0.659 51.209 52.037 -0.282 0.000 0.763 18 A CB 0.749 19.752 19.000 0.005 0.000 1.248 18 A HN 0.686 nan 8.150 nan 0.000 0.442 19 F N 0.556 120.520 119.950 0.023 0.000 2.561 19 F HA 0.744 5.164 4.527 -0.179 0.000 0.321 19 F C 0.579 176.396 175.800 0.028 0.000 1.065 19 F CA -0.440 57.567 58.000 0.012 0.000 0.934 19 F CB 2.448 41.457 39.000 0.016 0.000 1.215 19 F HN 0.716 nan 8.300 nan 0.000 0.471 20 A N 1.509 124.450 122.820 0.201 0.000 2.355 20 A HA 0.711 4.919 4.320 -0.187 0.000 0.317 20 A C -0.891 176.754 177.584 0.102 0.000 1.094 20 A CA -0.659 51.452 52.037 0.125 0.000 0.764 20 A CB 0.905 19.952 19.000 0.079 0.000 1.230 20 A HN 0.781 nan 8.150 nan 0.000 0.448 21 N N 1.109 119.854 118.700 0.074 0.000 2.687 21 N HA 0.301 4.929 4.740 -0.187 0.000 0.275 21 N C -1.252 174.276 175.510 0.031 0.000 1.789 21 N CA 0.068 53.147 53.050 0.049 0.000 0.806 21 N CB 1.382 39.894 38.487 0.042 0.000 1.256 21 N HN 0.600 nan 8.380 nan 0.000 0.500 22 S N -0.685 115.031 115.700 0.028 0.000 2.552 22 S HA 0.226 4.584 4.470 -0.187 0.000 0.272 22 S C 0.800 175.409 174.600 0.015 0.000 1.150 22 S CA -0.393 57.817 58.200 0.015 0.000 0.849 22 S CB 0.910 64.116 63.200 0.011 0.000 1.113 22 S HN 0.222 nan 8.310 nan 0.000 0.458 23 S N 1.726 117.431 115.700 0.009 0.000 2.481 23 S HA 0.216 4.574 4.470 -0.187 0.000 0.231 23 S C 1.000 175.606 174.600 0.009 0.000 0.996 23 S CA 0.379 58.584 58.200 0.009 0.000 0.942 23 S CB -0.590 62.613 63.200 0.005 0.000 0.768 23 S HN 1.078 nan 8.310 nan 0.000 0.520 24 G N 1.115 109.920 108.800 0.009 0.000 2.377 24 G HA2 0.471 4.319 3.960 -0.187 0.000 0.299 24 G HA3 0.471 4.319 3.960 -0.187 0.000 0.299 24 G C -0.521 174.389 174.900 0.017 0.000 1.150 24 G CA -0.604 44.502 45.100 0.010 0.000 0.847 24 G HN 0.203 nan 8.290 nan 0.000 0.501 25 T N 3.033 117.598 114.554 0.018 0.000 2.817 25 T HA 0.146 4.384 4.350 -0.187 0.000 0.295 25 T C 0.170 174.889 174.700 0.030 0.000 0.958 25 T CA 0.093 62.208 62.100 0.025 0.000 1.157 25 T CB 0.707 69.589 68.868 0.023 0.000 0.898 25 T HN 0.393 nan 8.240 nan 0.000 0.536 26 Q N 2.575 122.400 119.800 0.042 0.000 2.241 26 Q HA 0.369 4.597 4.340 -0.187 0.000 0.254 26 Q C -0.241 175.796 176.000 0.062 0.000 0.917 26 Q CA -0.233 55.602 55.803 0.052 0.000 0.919 26 Q CB 1.592 30.369 28.738 0.066 0.000 1.237 26 Q HN 0.545 nan 8.270 nan 0.000 0.434 27 T N 1.802 116.389 114.554 0.056 0.000 2.791 27 T HA 0.448 4.686 4.350 -0.187 0.000 0.288 27 T C -0.271 174.465 174.700 0.060 0.000 0.999 27 T CA -0.458 61.675 62.100 0.056 0.000 0.952 27 T CB 1.075 69.962 68.868 0.032 0.000 0.938 27 T HN 0.215 nan 8.240 nan 0.000 0.444 28 V N 5.041 125.002 119.914 0.078 0.000 2.384 28 V HA 0.450 4.457 4.120 -0.187 0.000 0.287 28 V C -0.191 175.875 176.094 -0.047 0.000 1.020 28 V CA -1.018 61.325 62.300 0.072 0.000 0.850 28 V CB 1.373 33.316 31.823 0.199 0.000 0.987 28 V HN 0.758 nan 8.190 nan 0.000 0.436 29 N N 3.262 121.940 118.700 -0.036 0.000 2.372 29 N HA 0.551 5.179 4.740 -0.187 0.000 0.291 29 N C -0.926 174.552 175.510 -0.052 0.000 1.024 29 N CA -0.301 52.700 53.050 -0.081 0.000 0.873 29 N CB 2.479 40.940 38.487 -0.043 0.000 1.206 29 N HN 0.391 nan 8.380 nan 0.000 0.486 30 V N 3.234 123.090 119.914 -0.096 0.000 2.357 30 V HA 0.425 4.433 4.120 -0.187 0.000 0.284 30 V C -0.227 175.870 176.094 0.005 0.000 1.018 30 V CA -0.738 61.557 62.300 -0.009 0.000 0.841 30 V CB 1.214 33.043 31.823 0.010 0.000 0.991 30 V HN 0.404 nan 8.190 nan 0.000 0.437 31 L N 5.664 126.907 121.223 0.034 0.000 2.307 31 L HA 0.659 4.887 4.340 -0.187 0.000 0.284 31 L C -0.235 176.665 176.870 0.049 0.000 1.023 31 L CA -0.216 54.639 54.840 0.025 0.000 0.810 31 L CB 1.985 44.048 42.059 0.007 0.000 1.231 31 L HN 0.398 nan 8.230 nan 0.000 0.423 32 V N 3.145 123.088 119.914 0.048 0.000 2.444 32 V HA 0.379 4.387 4.120 -0.187 0.000 0.294 32 V C 0.310 176.416 176.094 0.020 0.000 1.022 32 V CA -0.809 61.523 62.300 0.053 0.000 0.850 32 V CB 1.435 33.319 31.823 0.101 0.000 0.992 32 V HN 0.839 nan 8.190 nan 0.000 0.426 33 N N 4.832 123.534 118.700 0.003 0.000 2.714 33 N HA -0.225 4.402 4.740 -0.187 0.000 0.252 33 N C 0.728 176.234 175.510 -0.006 0.000 1.014 33 N CA 1.147 54.193 53.050 -0.006 0.000 0.735 33 N CB -0.862 37.622 38.487 -0.005 0.000 0.924 33 N HN 0.935 nan 8.380 nan 0.000 0.540 34 N N -2.162 116.534 118.700 -0.007 0.000 2.828 34 N HA -0.209 4.419 4.740 -0.187 0.000 0.248 34 N C -1.156 174.349 175.510 -0.008 0.000 1.044 34 N CA 1.385 54.429 53.050 -0.009 0.000 0.851 34 N CB -0.575 37.904 38.487 -0.012 0.000 1.136 34 N HN 0.595 nan 8.380 nan 0.000 0.572 35 E N 0.548 120.745 120.200 -0.004 0.000 2.222 35 E HA 0.311 4.549 4.350 -0.187 0.000 0.267 35 E C -0.171 176.424 176.600 -0.008 0.000 0.884 35 E CA -0.355 56.041 56.400 -0.007 0.000 0.764 35 E CB 1.234 30.930 29.700 -0.007 0.000 1.169 35 E HN -0.029 nan 8.360 nan 0.000 0.413 36 T N 1.896 116.440 114.554 -0.017 0.000 2.829 36 T HA 0.206 4.444 4.350 -0.187 0.000 0.293 36 T C 0.936 175.616 174.700 -0.034 0.000 0.970 36 T CA 0.290 62.372 62.100 -0.030 0.000 1.168 36 T CB 0.724 69.568 68.868 -0.040 0.000 0.911 36 T HN 0.556 nan 8.240 nan 0.000 0.535 37 A N 2.638 125.434 122.820 -0.039 0.000 2.055 37 A HA 0.734 4.942 4.320 -0.187 0.000 0.205 37 A C 1.024 178.554 177.584 -0.090 0.000 1.235 37 A CA 0.395 52.407 52.037 -0.042 0.000 0.822 37 A CB 0.409 19.408 19.000 -0.002 0.000 0.903 37 A HN 0.980 nan 8.150 nan 0.000 0.473 38 A N -1.213 121.514 122.820 -0.154 0.000 2.574 38 A HA 0.663 4.871 4.320 -0.187 0.000 0.297 38 A C -0.858 176.459 177.584 -0.445 0.000 1.062 38 A CA -0.267 51.586 52.037 -0.307 0.000 0.686 38 A CB 1.023 19.788 19.000 -0.392 0.000 1.285 38 A HN 0.134 nan 8.150 nan 0.000 0.403 39 T N 1.782 116.032 114.554 -0.506 0.000 2.937 39 T HA 0.644 4.881 4.350 -0.187 0.000 0.297 39 T C -1.365 173.111 174.700 -0.374 0.000 0.991 39 T CA -0.056 61.796 62.100 -0.412 0.000 0.990 39 T CB 0.346 69.117 68.868 -0.161 0.000 0.991 39 T HN 0.370 nan 8.240 nan 0.000 0.440 40 F N 1.254 121.206 119.950 0.004 0.000 2.508 40 F HA 0.807 5.202 4.527 -0.220 0.000 0.325 40 F C 0.638 176.438 175.800 0.000 0.000 1.090 40 F CA -1.243 56.754 58.000 -0.005 0.000 0.945 40 F CB 2.104 41.095 39.000 -0.015 0.000 1.156 40 F HN 0.434 nan 8.300 nan 0.000 0.463 41 S N 0.535 116.355 115.700 0.200 0.000 2.548 41 S HA 0.906 5.264 4.470 -0.187 0.000 0.276 41 S C -0.559 174.087 174.600 0.077 0.000 1.129 41 S CA -0.134 58.132 58.200 0.109 0.000 0.931 41 S CB 1.542 64.784 63.200 0.070 0.000 1.068 41 S HN 1.238 nan 8.310 nan 0.000 0.480 42 G N 2.156 110.991 108.800 0.059 0.000 2.356 42 G HA2 0.458 4.306 3.960 -0.187 0.000 0.294 42 G HA3 0.458 4.306 3.960 -0.187 0.000 0.294 42 G C -2.410 172.512 174.900 0.036 0.000 1.423 42 G CA -0.418 44.705 45.100 0.038 0.000 0.806 42 G HN 0.620 nan 8.290 nan 0.000 0.527 43 Q N -0.048 119.769 119.800 0.029 0.000 2.305 43 Q HA 0.711 4.939 4.340 -0.187 0.000 0.271 43 Q C -1.479 174.538 176.000 0.028 0.000 1.046 43 Q CA -0.632 55.188 55.803 0.028 0.000 0.798 43 Q CB 1.982 30.733 28.738 0.023 0.000 1.286 43 Q HN 1.041 nan 8.270 nan 0.000 0.435 44 S N 1.204 116.924 115.700 0.034 0.000 2.542 44 S HA 0.434 4.791 4.470 -0.187 0.000 0.276 44 S C -0.285 174.336 174.600 0.035 0.000 1.148 44 S CA 0.098 58.319 58.200 0.035 0.000 0.886 44 S CB 1.172 64.400 63.200 0.046 0.000 1.109 44 S HN 0.646 nan 8.310 nan 0.000 0.458 45 T N 0.580 115.151 114.554 0.028 0.000 3.176 45 T HA 0.391 4.629 4.350 -0.187 0.000 0.263 45 T C 0.106 174.821 174.700 0.024 0.000 1.021 45 T CA -0.338 61.777 62.100 0.024 0.000 0.905 45 T CB -0.337 68.540 68.868 0.016 0.000 1.057 45 T HN 0.430 nan 8.240 nan 0.000 0.558 46 N N 2.030 120.749 118.700 0.031 0.000 2.451 46 N HA 0.194 4.822 4.740 -0.187 0.000 0.271 46 N C -0.065 175.470 175.510 0.043 0.000 1.410 46 N CA -0.191 52.876 53.050 0.028 0.000 0.884 46 N CB 0.437 38.938 38.487 0.024 0.000 1.332 46 N HN 0.343 nan 8.380 nan 0.000 0.498 47 N N 0.620 119.358 118.700 0.063 0.000 2.754 47 N HA -0.202 4.425 4.740 -0.187 0.000 0.248 47 N C -0.477 175.155 175.510 0.202 0.000 1.093 47 N CA 0.682 53.797 53.050 0.109 0.000 0.699 47 N CB -0.909 37.583 38.487 0.008 0.000 1.016 47 N HN 0.438 nan 8.380 nan 0.000 0.552 48 A N -0.520 122.386 122.820 0.143 0.000 2.425 48 A HA 0.445 4.653 4.320 -0.187 0.000 0.249 48 A C 0.597 178.242 177.584 0.103 0.000 1.084 48 A CA -0.198 51.909 52.037 0.115 0.000 0.781 48 A CB 0.674 19.706 19.000 0.053 0.000 1.019 48 A HN 0.271 nan 8.150 nan 0.000 0.490 49 V N 4.218 124.145 119.914 0.022 0.000 2.421 49 V HA 0.007 4.015 4.120 -0.187 0.000 0.271 49 V C 1.335 177.313 176.094 -0.195 0.000 1.031 49 V CA 0.924 63.098 62.300 -0.210 0.000 1.032 49 V CB -0.053 31.624 31.823 -0.243 0.000 1.009 49 V HN 0.792 nan 8.190 nan 0.000 0.477 50 I N 2.041 122.471 120.570 -0.232 0.000 3.728 50 I HA 0.625 4.683 4.170 -0.187 0.000 0.307 50 I C 0.813 176.750 176.117 -0.300 0.000 1.276 50 I CA 0.379 61.580 61.300 -0.164 0.000 1.285 50 I CB 0.208 38.179 38.000 -0.048 0.000 1.038 50 I HN 0.624 nan 8.210 nan 0.000 0.445 51 G N 0.076 108.508 108.800 -0.614 0.000 2.429 51 G HA2 0.415 4.262 3.960 -0.187 0.000 0.300 51 G HA3 0.415 4.262 3.960 -0.187 0.000 0.300 51 G C -1.401 172.741 174.900 -1.263 0.000 1.598 51 G CA -0.206 44.234 45.100 -1.100 0.000 0.863 51 G HN 0.043 nan 8.290 nan 0.000 0.614 52 T N -0.259 113.810 114.554 -0.807 0.000 2.956 52 T HA 0.764 5.002 4.350 -0.187 0.000 0.312 52 T C -0.949 173.674 174.700 -0.129 0.000 1.151 52 T CA -0.341 61.499 62.100 -0.432 0.000 1.024 52 T CB 1.968 70.674 68.868 -0.270 0.000 1.140 52 T HN 0.868 nan 8.240 nan 0.000 0.473 53 Q N 2.219 122.039 119.800 0.033 0.000 2.522 53 Q HA 0.660 4.888 4.340 -0.187 0.000 0.285 53 Q C -1.974 174.009 176.000 -0.029 0.000 0.982 53 Q CA -0.827 55.015 55.803 0.066 0.000 0.805 53 Q CB 2.330 31.192 28.738 0.207 0.000 1.457 53 Q HN 0.555 nan 8.270 nan 0.000 0.394 54 V N 3.374 123.233 119.914 -0.092 0.000 2.384 54 V HA 0.544 4.552 4.120 -0.187 0.000 0.287 54 V C -0.459 175.459 176.094 -0.294 0.000 1.020 54 V CA -0.423 61.759 62.300 -0.196 0.000 0.850 54 V CB 1.134 32.886 31.823 -0.119 0.000 0.987 54 V HN 0.612 nan 8.190 nan 0.000 0.436 55 L N 3.644 124.502 121.223 -0.609 0.000 2.309 55 L HA 0.636 4.863 4.340 -0.187 0.000 0.261 55 L C -0.173 176.363 176.870 -0.556 0.000 1.021 55 L CA -0.693 53.781 54.840 -0.609 0.000 0.823 55 L CB 2.179 43.804 42.059 -0.723 0.000 1.366 55 L HN 0.517 nan 8.230 nan 0.000 0.423 56 N N -0.177 118.408 118.700 -0.191 0.000 2.421 56 N HA 0.116 4.743 4.740 -0.187 0.000 0.285 56 N C 0.646 176.263 175.510 0.177 0.000 1.027 56 N CA -0.055 52.993 53.050 -0.002 0.000 0.918 56 N CB 2.004 40.484 38.487 -0.012 0.000 1.152 56 N HN 0.709 nan 8.380 nan 0.000 0.485 57 S N 1.946 117.790 115.700 0.239 0.000 2.474 57 S HA 0.096 4.454 4.470 -0.187 0.000 0.235 57 S C 1.194 175.818 174.600 0.040 0.000 0.997 57 S CA 0.570 58.856 58.200 0.143 0.000 0.949 57 S CB -0.600 62.560 63.200 -0.067 0.000 0.766 57 S HN 0.998 nan 8.310 nan 0.000 0.517 58 G N 1.306 110.125 108.800 0.032 0.000 2.698 58 G HA2 -0.301 3.546 3.960 -0.187 0.000 0.233 58 G HA3 -0.301 3.546 3.960 -0.187 0.000 0.233 58 G C 0.758 175.653 174.900 -0.009 0.000 1.352 58 G CA 0.614 45.720 45.100 0.009 0.000 0.879 58 G HN 1.214 nan 8.290 nan 0.000 0.567 59 S N -0.902 114.792 115.700 -0.009 0.000 2.406 59 S HA -0.045 4.313 4.470 -0.187 0.000 0.228 59 S C 2.575 177.163 174.600 -0.020 0.000 1.020 59 S CA 2.317 60.509 58.200 -0.013 0.000 0.965 59 S CB -0.489 62.706 63.200 -0.009 0.000 0.798 59 S HN 2.161 nan 8.310 nan 0.000 0.488 60 S N 0.853 116.539 115.700 -0.022 0.000 2.406 60 S HA 0.390 4.748 4.470 -0.187 0.000 0.224 60 S C 1.941 176.512 174.600 -0.048 0.000 1.030 60 S CA 0.738 58.920 58.200 -0.029 0.000 0.958 60 S CB -1.045 62.140 63.200 -0.026 0.000 0.811 60 S HN 1.497 nan 8.310 nan 0.000 0.489 61 G N 1.390 110.151 108.800 -0.064 0.000 2.179 61 G HA2 -0.315 3.533 3.960 -0.187 0.000 0.260 61 G HA3 -0.315 3.533 3.960 -0.187 0.000 0.260 61 G C 0.006 174.823 174.900 -0.138 0.000 0.977 61 G CA 0.442 45.470 45.100 -0.120 0.000 0.641 61 G HN 0.754 nan 8.290 nan 0.000 0.533 62 K N 0.649 120.998 120.400 -0.085 0.000 2.349 62 K HA 0.521 4.729 4.320 -0.187 0.000 0.288 62 K C -0.323 176.233 176.600 -0.075 0.000 1.058 62 K CA -0.332 55.911 56.287 -0.074 0.000 0.953 62 K CB 0.757 33.229 32.500 -0.047 0.000 0.997 62 K HN 0.058 nan 8.250 nan 0.000 0.477 63 V N 4.782 124.647 119.914 -0.081 0.000 2.531 63 V HA 0.283 4.290 4.120 -0.187 0.000 0.301 63 V C -0.669 175.447 176.094 0.035 0.000 1.034 63 V CA -0.814 61.455 62.300 -0.051 0.000 0.865 63 V CB 1.555 33.234 31.823 -0.240 0.000 0.995 63 V HN 0.827 nan 8.190 nan 0.000 0.424 64 Q N 2.980 122.805 119.800 0.041 0.000 2.375 64 Q HA 0.768 4.996 4.340 -0.187 0.000 0.271 64 Q C -1.951 174.095 176.000 0.077 0.000 1.074 64 Q CA -0.526 55.291 55.803 0.024 0.000 0.808 64 Q CB 2.573 31.299 28.738 -0.019 0.000 1.327 64 Q HN 0.569 nan 8.270 nan 0.000 0.441 65 V N 3.605 123.577 119.914 0.097 0.000 2.459 65 V HA 0.416 4.424 4.120 -0.187 0.000 0.295 65 V C -0.756 175.383 176.094 0.075 0.000 1.029 65 V CA -0.598 61.776 62.300 0.124 0.000 0.874 65 V CB 1.691 33.647 31.823 0.221 0.000 0.985 65 V HN 0.808 nan 8.190 nan 0.000 0.438 66 Q N 3.049 122.884 119.800 0.058 0.000 2.353 66 Q HA 0.756 4.983 4.340 -0.187 0.000 0.268 66 Q C -1.475 174.557 176.000 0.053 0.000 1.045 66 Q CA -0.725 55.104 55.803 0.043 0.000 0.811 66 Q CB 3.056 31.805 28.738 0.020 0.000 1.305 66 Q HN 0.550 nan 8.270 nan 0.000 0.447 67 V N 1.647 121.595 119.914 0.056 0.000 2.540 67 V HA 0.656 4.663 4.120 -0.187 0.000 0.302 67 V C -0.576 175.541 176.094 0.038 0.000 1.035 67 V CA -0.547 61.788 62.300 0.058 0.000 0.873 67 V CB 1.820 33.688 31.823 0.075 0.000 0.992 67 V HN 0.921 nan 8.190 nan 0.000 0.428 68 S N 3.145 118.864 115.700 0.032 0.000 2.546 68 S HA 0.863 5.220 4.470 -0.187 0.000 0.274 68 S C -1.263 173.350 174.600 0.021 0.000 1.121 68 S CA -0.790 57.423 58.200 0.021 0.000 0.887 68 S CB 2.101 65.310 63.200 0.015 0.000 1.094 68 S HN 0.436 nan 8.310 nan 0.000 0.474 69 V N 2.879 122.800 119.914 0.013 0.000 2.443 69 V HA 0.478 4.485 4.120 -0.187 0.000 0.293 69 V C -0.409 175.690 176.094 0.008 0.000 1.021 69 V CA -0.881 61.425 62.300 0.012 0.000 0.848 69 V CB 0.904 32.731 31.823 0.006 0.000 0.998 69 V HN 1.043 nan 8.190 nan 0.000 0.424 70 N N 4.203 122.908 118.700 0.009 0.000 2.716 70 N HA -0.233 4.395 4.740 -0.187 0.000 0.250 70 N C 1.219 176.732 175.510 0.005 0.000 1.033 70 N CA 1.559 54.613 53.050 0.007 0.000 0.727 70 N CB -0.981 37.509 38.487 0.005 0.000 0.950 70 N HN 1.537 nan 8.380 nan 0.000 0.541 71 G N -0.807 107.997 108.800 0.006 0.000 2.225 71 G HA2 -0.374 3.474 3.960 -0.187 0.000 0.254 71 G HA3 -0.374 3.474 3.960 -0.187 0.000 0.254 71 G C 0.066 174.969 174.900 0.004 0.000 0.988 71 G CA 0.486 45.589 45.100 0.005 0.000 0.625 71 G HN 0.680 nan 8.290 nan 0.000 0.527 72 R N 1.832 122.335 120.500 0.004 0.000 2.229 72 R HA 0.500 4.728 4.340 -0.187 0.000 0.328 72 R C -2.324 173.979 176.300 0.005 0.000 1.009 72 R CA -1.852 54.250 56.100 0.003 0.000 0.864 72 R CB 1.163 31.463 30.300 0.000 0.000 1.085 72 R HN 0.114 nan 8.270 nan 0.000 0.453 73 P HA 0.047 nan 4.420 nan 0.000 0.271 73 P C -0.904 176.403 177.300 0.011 0.000 1.220 73 P CA -0.022 63.085 63.100 0.011 0.000 0.768 73 P CB 1.324 33.031 31.700 0.012 0.000 0.848 74 S N 1.690 117.399 115.700 0.015 0.000 2.586 74 S HA 0.163 4.520 4.470 -0.187 0.000 0.274 74 S C 0.026 174.646 174.600 0.033 0.000 1.281 74 S CA -0.293 57.911 58.200 0.008 0.000 1.035 74 S CB 0.366 63.569 63.200 0.006 0.000 0.962 74 S HN 0.480 nan 8.310 nan 0.000 0.512 75 D N 1.307 121.727 120.400 0.034 0.000 2.350 75 D HA 0.356 4.884 4.640 -0.187 0.000 0.249 75 D C -0.795 175.640 176.300 0.225 0.000 1.119 75 D CA 0.013 54.087 54.000 0.122 0.000 0.886 75 D CB 0.372 41.271 40.800 0.165 0.000 1.195 75 D HN 0.280 nan 8.370 nan 0.000 0.437 76 L N 3.072 124.418 121.223 0.206 0.000 2.342 76 L HA 0.650 4.878 4.340 -0.187 0.000 0.271 76 L C -0.650 176.313 176.870 0.155 0.000 1.008 76 L CA -1.283 53.676 54.840 0.199 0.000 0.818 76 L CB 1.983 44.109 42.059 0.111 0.000 1.296 76 L HN 0.173 nan 8.230 nan 0.000 0.427 77 V N 1.707 121.704 119.914 0.137 0.000 2.638 77 V HA 0.775 4.783 4.120 -0.187 0.000 0.306 77 V C -0.640 175.504 176.094 0.084 0.000 1.052 77 V CA 0.001 62.314 62.300 0.022 0.000 0.885 77 V CB 2.157 33.889 31.823 -0.151 0.000 0.999 77 V HN 0.944 nan 8.190 nan 0.000 0.424 78 S N 4.874 120.622 115.700 0.081 0.000 2.588 78 S HA 1.021 5.378 4.470 -0.187 0.000 0.275 78 S C -0.689 174.018 174.600 0.179 0.000 1.130 78 S CA -0.199 58.111 58.200 0.183 0.000 0.855 78 S CB 2.053 65.389 63.200 0.226 0.000 1.116 78 S HN 2.118 nan 8.310 nan 0.000 0.472 79 A N 0.697 123.681 122.820 0.272 0.000 2.608 79 A HA 0.760 4.968 4.320 -0.187 0.000 0.292 79 A C -1.566 176.179 177.584 0.268 0.000 1.066 79 A CA -0.680 51.494 52.037 0.228 0.000 0.676 79 A CB 1.652 20.720 19.000 0.113 0.000 1.277 79 A HN 0.901 nan 8.150 nan 0.000 0.413 80 Q N 0.503 120.439 119.800 0.227 0.000 2.312 80 Q HA 0.683 4.911 4.340 -0.187 0.000 0.263 80 Q C -1.328 174.722 176.000 0.082 0.000 0.995 80 Q CA -0.752 55.138 55.803 0.144 0.000 0.853 80 Q CB 1.878 30.741 28.738 0.209 0.000 1.300 80 Q HN 1.297 nan 8.270 nan 0.000 0.448 81 V N 1.723 121.671 119.914 0.055 0.000 2.638 81 V HA 0.648 4.656 4.120 -0.187 0.000 0.306 81 V C -0.675 175.446 176.094 0.045 0.000 1.052 81 V CA -0.815 61.515 62.300 0.051 0.000 0.885 81 V CB 1.562 33.409 31.823 0.039 0.000 0.999 81 V HN 0.725 nan 8.190 nan 0.000 0.424 82 I N 4.987 125.561 120.570 0.006 0.000 2.406 82 I HA 0.518 4.575 4.170 -0.187 0.000 0.290 82 I C -0.565 175.552 176.117 -0.000 0.000 0.999 82 I CA -0.552 60.722 61.300 -0.043 0.000 1.124 82 I CB 1.894 39.853 38.000 -0.067 0.000 1.289 82 I HN 0.449 nan 8.210 nan 0.000 0.441 83 L N 4.935 126.165 121.223 0.011 0.000 2.309 83 L HA 0.321 4.549 4.340 -0.187 0.000 0.282 83 L C 1.147 178.012 176.870 -0.008 0.000 1.036 83 L CA -0.451 54.404 54.840 0.026 0.000 0.806 83 L CB 1.584 43.696 42.059 0.088 0.000 1.220 83 L HN 0.750 nan 8.230 nan 0.000 0.429 84 T N 2.218 116.770 114.554 -0.004 0.000 3.830 84 T HA -0.276 3.961 4.350 -0.187 0.000 0.351 84 T C 0.989 175.678 174.700 -0.017 0.000 0.758 84 T CA 1.310 63.404 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 0.897 nan 8.240 nan 0.000 0.772 85 N N -0.587 118.100 118.700 -0.021 0.000 2.741 85 N HA -0.168 4.460 4.740 -0.187 0.000 0.251 85 N C 0.472 175.960 175.510 -0.036 0.000 1.112 85 N CA 2.097 55.134 53.050 -0.022 0.000 0.750 85 N CB -0.522 37.960 38.487 -0.008 0.000 1.119 85 N HN 0.794 nan 8.380 nan 0.000 0.561 86 E N -1.648 118.513 120.200 -0.065 0.000 2.684 86 E HA 0.192 4.429 4.350 -0.187 0.000 0.204 86 E C -0.236 176.259 176.600 -0.175 0.000 0.900 86 E CA -0.145 56.205 56.400 -0.083 0.000 1.481 86 E CB 0.086 29.752 29.700 -0.056 0.000 1.468 86 E HN 0.238 nan 8.360 nan 0.000 0.778 87 L N 2.834 123.936 121.223 -0.201 0.000 2.272 87 L HA 0.399 4.627 4.340 -0.187 0.000 0.289 87 L C -1.179 175.382 176.870 -0.515 0.000 1.032 87 L CA -0.316 54.317 54.840 -0.346 0.000 0.810 87 L CB 0.858 42.781 42.059 -0.226 0.000 1.205 87 L HN -0.170 nan 8.230 nan 0.000 0.422 88 N N 4.672 122.829 118.700 -0.904 0.000 2.362 88 N HA 0.600 5.227 4.740 -0.187 0.000 0.298 88 N C -1.586 173.227 175.510 -1.163 0.000 1.048 88 N CA -0.036 52.345 53.050 -1.115 0.000 0.858 88 N CB 1.219 38.456 38.487 -2.083 0.000 1.218 88 N HN 0.314 nan 8.380 nan 0.000 0.488 89 F N 0.717 120.378 119.950 -0.483 0.000 2.493 89 F HA 0.661 5.080 4.527 -0.180 0.000 0.329 89 F C 0.032 175.670 175.800 -0.269 0.000 1.126 89 F CA -1.065 56.763 58.000 -0.287 0.000 0.937 89 F CB 1.655 40.559 39.000 -0.161 0.000 1.146 89 F HN 0.394 nan 8.300 nan 0.000 0.442 90 A N 5.441 128.194 122.820 -0.110 0.000 2.273 90 A HA 0.836 5.044 4.320 -0.187 0.000 0.315 90 A C -1.113 176.324 177.584 -0.244 0.000 1.256 90 A CA -0.516 51.245 52.037 -0.460 0.000 0.851 90 A CB 0.411 18.690 19.000 -1.201 0.000 1.172 90 A HN 0.795 nan 8.150 nan 0.000 0.508 91 L N 2.887 124.095 121.223 -0.024 0.000 2.341 91 L HA 0.701 4.928 4.340 -0.187 0.000 0.278 91 L C -0.816 176.203 176.870 0.248 0.000 1.005 91 L CA -0.891 54.024 54.840 0.125 0.000 0.818 91 L CB 2.074 44.191 42.059 0.097 0.000 1.259 91 L HN 0.394 nan 8.230 nan 0.000 0.418 92 V N 1.506 121.566 119.914 0.244 0.000 2.577 92 V HA 0.735 4.743 4.120 -0.187 0.000 0.303 92 V C 0.221 176.442 176.094 0.212 0.000 1.042 92 V CA -0.508 61.950 62.300 0.264 0.000 0.872 92 V CB 1.817 33.821 31.823 0.303 0.000 0.998 92 V HN 0.861 nan 8.190 nan 0.000 0.423 93 G N 2.380 111.300 108.800 0.201 0.000 2.432 93 G HA2 0.786 4.634 3.960 -0.187 0.000 0.331 93 G HA3 0.786 4.634 3.960 -0.187 0.000 0.331 93 G C -0.569 174.494 174.900 0.272 0.000 1.170 93 G CA -0.368 44.865 45.100 0.221 0.000 0.943 93 G HN 0.977 nan 8.290 nan 0.000 0.483 94 S N -0.477 115.361 115.700 0.229 0.000 2.546 94 S HA 0.694 5.052 4.470 -0.187 0.000 0.274 94 S C -1.299 173.252 174.600 -0.082 0.000 1.121 94 S CA -0.885 57.401 58.200 0.143 0.000 0.887 94 S CB 2.593 65.853 63.200 0.101 0.000 1.094 94 S HN 0.640 nan 8.310 nan 0.000 0.474 95 E N 0.578 120.592 120.200 -0.310 0.000 2.199 95 E HA 0.481 4.719 4.350 -0.187 0.000 0.265 95 E C -0.659 175.797 176.600 -0.241 0.000 0.882 95 E CA -0.570 55.520 56.400 -0.518 0.000 0.759 95 E CB 1.496 30.457 29.700 -1.232 0.000 1.148 95 E HN 0.720 nan 8.360 nan 0.000 0.412 96 D N 2.223 122.527 120.400 -0.160 0.000 2.441 96 D HA 0.236 4.764 4.640 -0.187 0.000 0.210 96 D C 0.757 177.012 176.300 -0.076 0.000 1.102 96 D CA 0.175 54.124 54.000 -0.086 0.000 0.840 96 D CB 0.498 41.270 40.800 -0.045 0.000 0.990 96 D HN 0.387 nan 8.370 nan 0.000 0.505 97 G N -0.245 108.496 108.800 -0.100 0.000 3.302 97 G HA2 0.406 4.254 3.960 -0.187 0.000 0.170 97 G HA3 0.406 4.254 3.960 -0.187 0.000 0.170 97 G C 0.562 175.422 174.900 -0.067 0.000 1.119 97 G CA 0.170 45.229 45.100 -0.067 0.000 0.826 97 G HN 0.134 nan 8.290 nan 0.000 0.646 98 T N -2.038 112.489 114.554 -0.045 0.000 2.975 98 T HA 0.109 4.347 4.350 -0.187 0.000 0.257 98 T C 1.256 175.946 174.700 -0.016 0.000 1.003 98 T CA 1.167 63.252 62.100 -0.026 0.000 0.932 98 T CB 0.344 69.205 68.868 -0.011 0.000 1.087 98 T HN 0.404 nan 8.240 nan 0.000 0.512 99 D N 1.629 122.014 120.400 -0.025 0.000 2.323 99 D HA -0.041 4.486 4.640 -0.187 0.000 0.209 99 D C 0.289 176.599 176.300 0.017 0.000 0.973 99 D CA 0.086 54.084 54.000 -0.003 0.000 0.874 99 D CB -0.760 40.037 40.800 -0.005 0.000 0.930 99 D HN 0.226 nan 8.370 nan 0.000 0.521 100 N N 1.464 120.157 118.700 -0.013 0.000 2.735 100 N HA -0.160 4.468 4.740 -0.187 0.000 0.248 100 N C -0.064 175.563 175.510 0.195 0.000 1.083 100 N CA 1.180 54.279 53.050 0.082 0.000 0.703 100 N CB -1.546 37.066 38.487 0.208 0.000 1.005 100 N HN 0.619 nan 8.380 nan 0.000 0.550 101 D N -1.529 118.915 120.400 0.073 0.000 2.347 101 D HA -0.089 4.439 4.640 -0.187 0.000 0.213 101 D C 0.640 177.049 176.300 0.182 0.000 0.985 101 D CA 0.027 54.094 54.000 0.111 0.000 0.879 101 D CB -0.425 40.404 40.800 0.048 0.000 0.919 101 D HN 0.513 nan 8.370 nan 0.000 0.526 102 Y N 0.548 120.862 120.300 0.023 0.000 3.875 102 Y HA -0.309 4.128 4.550 -0.189 0.000 0.216 102 Y C 0.694 176.617 175.900 0.038 0.000 1.148 102 Y CA 0.890 59.009 58.100 0.031 0.000 1.629 102 Y CB -2.292 36.187 38.460 0.030 0.000 1.506 102 Y HN 0.355 nan 8.280 nan 0.000 0.629 103 N N -2.210 116.547 118.700 0.095 0.000 2.177 103 N HA 0.041 4.669 4.740 -0.187 0.000 0.218 103 N C 0.726 176.276 175.510 0.067 0.000 1.182 103 N CA 0.579 53.680 53.050 0.084 0.000 0.882 103 N CB 0.135 38.657 38.487 0.057 0.000 1.052 103 N HN 0.198 nan 8.380 nan 0.000 0.519 104 D N 1.291 121.711 120.400 0.035 0.000 2.123 104 D HA -0.062 4.466 4.640 -0.187 0.000 0.196 104 D C 0.169 176.508 176.300 0.065 0.000 0.992 104 D CA 1.495 55.512 54.000 0.028 0.000 0.833 104 D CB 0.023 40.815 40.800 -0.014 0.000 0.954 104 D HN 0.495 nan 8.370 nan 0.000 0.455 105 A N 0.497 123.369 122.820 0.086 0.000 2.357 105 A HA 0.522 4.730 4.320 -0.187 0.000 0.295 105 A C -0.763 176.921 177.584 0.166 0.000 1.121 105 A CA -0.570 51.544 52.037 0.127 0.000 0.742 105 A CB 1.788 20.858 19.000 0.117 0.000 1.181 105 A HN -0.076 nan 8.150 nan 0.000 0.454 106 V N 3.053 123.100 119.914 0.222 0.000 2.435 106 V HA 0.511 4.519 4.120 -0.187 0.000 0.290 106 V C -0.297 175.990 176.094 0.321 0.000 1.030 106 V CA -0.447 62.009 62.300 0.259 0.000 0.881 106 V CB 1.558 33.528 31.823 0.245 0.000 0.983 106 V HN 0.644 nan 8.190 nan 0.000 0.445 107 V N 5.519 125.596 119.914 0.272 0.000 2.487 107 V HA 0.510 4.518 4.120 -0.187 0.000 0.298 107 V C -0.345 175.902 176.094 0.254 0.000 1.028 107 V CA -0.622 61.833 62.300 0.257 0.000 0.860 107 V CB 1.951 33.922 31.823 0.247 0.000 0.991 107 V HN 0.586 nan 8.190 nan 0.000 0.427 108 V N 6.384 126.453 119.914 0.259 0.000 2.409 108 V HA 0.523 4.531 4.120 -0.187 0.000 0.291 108 V C -0.238 175.985 176.094 0.215 0.000 1.020 108 V CA -0.375 62.073 62.300 0.247 0.000 0.848 108 V CB 1.677 33.693 31.823 0.322 0.000 0.990 108 V HN 0.699 nan 8.190 nan 0.000 0.430 109 I N 6.394 127.065 120.570 0.168 0.000 2.354 109 I HA 0.488 4.545 4.170 -0.187 0.000 0.292 109 I C -0.256 175.974 176.117 0.189 0.000 0.989 109 I CA -0.269 61.153 61.300 0.204 0.000 1.188 109 I CB 1.535 39.592 38.000 0.096 0.000 1.342 109 I HN 0.766 nan 8.210 nan 0.000 0.457 110 N N 6.787 125.624 118.700 0.229 0.000 2.249 110 N HA 0.527 5.154 4.740 -0.187 0.000 0.296 110 N C -1.680 173.968 175.510 0.230 0.000 1.051 110 N CA -0.691 52.376 53.050 0.028 0.000 0.815 110 N CB 2.347 40.761 38.487 -0.121 0.000 1.487 110 N HN 0.745 nan 8.380 nan 0.000 0.475 111 W N 0.502 121.705 121.300 -0.162 0.000 3.146 111 W HA 0.665 5.206 4.660 -0.199 0.000 0.319 111 W C -3.144 173.297 176.519 -0.130 0.000 1.258 111 W CA -1.476 55.821 57.345 -0.081 0.000 1.189 111 W CB 0.495 29.955 29.460 0.001 0.000 1.412 111 W HN 0.315 nan 8.180 nan 0.000 0.567 112 P HA 0.411 nan 4.420 nan 0.000 0.277 112 P C -0.746 176.613 177.300 0.099 0.000 1.271 112 P CA -0.139 63.087 63.100 0.210 0.000 0.795 112 P CB 1.783 33.576 31.700 0.156 0.000 1.101 113 L N -1.095 120.190 121.223 0.104 0.000 2.298 113 L HA 0.771 4.998 4.340 -0.187 0.000 0.268 113 L C 0.960 177.852 176.870 0.037 0.000 1.010 113 L CA -0.551 54.323 54.840 0.057 0.000 0.812 113 L CB 0.892 42.984 42.059 0.056 0.000 1.331 113 L HN 0.771 nan 8.230 nan 0.000 0.450 114 G N 0.000 108.813 108.800 0.022 0.000 5.446 114 G HA2 0.000 3.848 3.960 -0.187 0.000 0.244 114 G HA3 0.000 3.848 3.960 -0.187 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