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 1yj9_1_O DATA FIRST_RESID 1 DATA SEQUENCE SKTNPRLSSL IADLKSAARS SGGAVWGDVA ERLEKPRRTH AEVNLGRIER DATA SEQUENCE YAQEDETVVV PGKVLGSGVL QKDVTVAAVD FSGTAETKID QVGEAVSLEQ DATA SEQUENCE AIENNPEGSH VRVIR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.602 174.600 0.004 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.200 63.200 0.000 0.000 0.593 2 K N 1.753 122.159 120.400 0.010 0.000 2.258 2 K HA 0.438 4.758 4.320 -0.000 0.000 0.264 2 K C 0.936 177.541 176.600 0.008 0.000 1.007 2 K CA -0.205 56.089 56.287 0.012 0.000 0.941 2 K CB 0.699 33.213 32.500 0.023 0.000 0.966 2 K HN 0.653 nan 8.250 nan 0.000 0.480 3 T N -0.055 114.502 114.554 0.006 0.000 3.042 3 T HA -0.041 4.309 4.350 -0.000 0.000 0.245 3 T C 0.689 175.392 174.700 0.005 0.000 1.029 3 T CA -0.013 62.090 62.100 0.004 0.000 1.120 3 T CB -0.015 68.853 68.868 0.001 0.000 0.917 3 T HN 0.441 nan 8.240 nan 0.000 0.467 4 N N 2.889 121.594 118.700 0.008 0.000 2.434 4 N HA 0.047 4.787 4.740 -0.000 0.000 0.268 4 N C -2.129 173.384 175.510 0.006 0.000 1.256 4 N CA -1.493 51.561 53.050 0.008 0.000 0.914 4 N CB 1.484 39.978 38.487 0.012 0.000 1.088 4 N HN 0.029 nan 8.380 nan 0.000 0.478 5 P HA -0.048 nan 4.420 nan 0.000 0.218 5 P C 1.018 178.316 177.300 -0.002 0.000 1.149 5 P CA 1.167 64.268 63.100 0.000 0.000 0.817 5 P CB 0.359 32.059 31.700 -0.000 0.000 0.785 6 R N -0.771 119.728 120.500 -0.002 0.000 2.062 6 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 6 R C 2.233 178.528 176.300 -0.009 0.000 1.136 6 R CA 1.127 57.224 56.100 -0.006 0.000 0.948 6 R CB -1.634 28.665 30.300 -0.003 0.000 0.845 6 R HN 0.170 nan 8.270 nan 0.000 0.430 7 L N 1.693 122.915 121.223 -0.002 0.000 1.989 7 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 7 L C 2.471 179.338 176.870 -0.005 0.000 1.071 7 L CA 2.458 57.297 54.840 -0.002 0.000 0.749 7 L CB -0.877 41.192 42.059 0.017 0.000 0.890 7 L HN 0.262 nan 8.230 nan 0.000 0.431 8 S N -1.342 114.358 115.700 0.001 0.000 2.359 8 S HA -0.252 4.218 4.470 -0.000 0.000 0.223 8 S C 2.029 176.623 174.600 -0.009 0.000 1.039 8 S CA 1.714 59.914 58.200 0.000 0.000 1.042 8 S CB -1.218 61.983 63.200 0.002 0.000 0.915 8 S HN 0.581 nan 8.310 nan 0.000 0.439 9 S N 2.477 118.169 115.700 -0.013 0.000 2.353 9 S HA -0.059 4.411 4.470 -0.000 0.000 0.222 9 S C 1.822 176.403 174.600 -0.032 0.000 1.035 9 S CA 1.322 59.510 58.200 -0.020 0.000 1.025 9 S CB -0.918 62.270 63.200 -0.019 0.000 0.902 9 S HN 0.536 nan 8.310 nan 0.000 0.440 10 L N 2.171 123.371 121.223 -0.037 0.000 2.021 10 L HA -0.142 4.198 4.340 -0.000 0.000 0.215 10 L C 1.934 178.768 176.870 -0.061 0.000 1.074 10 L CA 1.741 56.546 54.840 -0.057 0.000 0.760 10 L CB -0.759 41.266 42.059 -0.057 0.000 0.889 10 L HN 0.333 nan 8.230 nan 0.000 0.433 11 I N -0.369 120.176 120.570 -0.040 0.000 2.226 11 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 11 I C 2.585 178.688 176.117 -0.024 0.000 1.100 11 I CA 1.245 62.527 61.300 -0.029 0.000 1.374 11 I CB -0.646 37.346 38.000 -0.013 0.000 1.057 11 I HN 0.458 nan 8.210 nan 0.000 0.413 12 A N 0.495 123.302 122.820 -0.022 0.000 1.972 12 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 12 A C 1.892 179.460 177.584 -0.028 0.000 1.169 12 A CA 1.892 53.919 52.037 -0.017 0.000 0.635 12 A CB -0.469 18.522 19.000 -0.015 0.000 0.810 12 A HN 0.389 nan 8.150 nan 0.000 0.446 13 D N 0.164 120.534 120.400 -0.050 0.000 2.103 13 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 13 D C 1.938 178.182 176.300 -0.093 0.000 0.978 13 D CA 0.953 54.909 54.000 -0.074 0.000 0.829 13 D CB -0.510 40.228 40.800 -0.103 0.000 0.981 13 D HN 0.417 nan 8.370 nan 0.000 0.464 14 L N 0.769 121.929 121.223 -0.104 0.000 2.081 14 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 14 L C 2.392 179.277 176.870 0.025 0.000 1.080 14 L CA 1.393 56.181 54.840 -0.086 0.000 0.754 14 L CB -0.197 41.839 42.059 -0.039 0.000 0.893 14 L HN 0.005 nan 8.230 nan 0.000 0.433 15 K N -0.961 119.450 120.400 0.018 0.000 1.967 15 K HA -0.161 4.159 4.320 -0.000 0.000 0.212 15 K C 2.297 178.923 176.600 0.042 0.000 1.044 15 K CA 1.458 57.770 56.287 0.040 0.000 0.942 15 K CB -0.520 31.993 32.500 0.022 0.000 0.726 15 K HN 0.115 nan 8.250 nan 0.000 0.440 16 S N 0.922 116.632 115.700 0.016 0.000 2.407 16 S HA -0.330 4.140 4.470 -0.000 0.000 0.244 16 S C 2.089 176.710 174.600 0.036 0.000 1.077 16 S CA 2.008 60.218 58.200 0.016 0.000 1.159 16 S CB -0.507 62.690 63.200 -0.005 0.000 1.045 16 S HN 0.412 nan 8.310 nan 0.000 0.438 17 A N 1.734 124.571 122.820 0.028 0.000 1.873 17 A HA 0.052 4.372 4.320 -0.000 0.000 0.218 17 A C 2.606 180.302 177.584 0.187 0.000 1.193 17 A CA 2.598 54.683 52.037 0.080 0.000 0.629 17 A CB -1.695 17.290 19.000 -0.025 0.000 0.826 17 A HN 1.052 nan 8.150 nan 0.000 0.447 18 A N -0.353 122.596 122.820 0.214 0.000 1.883 18 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 18 A C 2.274 179.918 177.584 0.101 0.000 1.186 18 A CA 1.838 53.988 52.037 0.188 0.000 0.624 18 A CB -0.497 18.600 19.000 0.162 0.000 0.822 18 A HN 0.606 nan 8.150 nan 0.000 0.444 19 R N -0.351 120.194 120.500 0.075 0.000 2.061 19 R HA -0.040 4.300 4.340 -0.000 0.000 0.230 19 R C 2.586 178.914 176.300 0.046 0.000 1.140 19 R CA 1.414 57.543 56.100 0.048 0.000 0.940 19 R CB -0.619 29.703 30.300 0.036 0.000 0.839 19 R HN 0.496 nan 8.270 nan 0.000 0.429 20 S N 0.914 116.643 115.700 0.050 0.000 2.482 20 S HA -0.180 4.290 4.470 -0.000 0.000 0.226 20 S C 1.539 176.168 174.600 0.049 0.000 1.048 20 S CA 1.554 59.780 58.200 0.044 0.000 1.158 20 S CB -0.357 62.869 63.200 0.043 0.000 1.130 20 S HN 0.286 nan 8.310 nan 0.000 0.413 21 S N 0.417 116.160 115.700 0.071 0.000 2.278 21 S HA 0.343 4.813 4.470 -0.000 0.000 0.218 21 S C 1.562 176.194 174.600 0.054 0.000 1.345 21 S CA 0.221 58.462 58.200 0.070 0.000 1.006 21 S CB -0.553 62.711 63.200 0.106 0.000 0.811 21 S HN 0.662 nan 8.310 nan 0.000 0.459 22 G N -0.524 108.303 108.800 0.045 0.000 3.274 22 G HA2 0.434 4.394 3.960 -0.000 0.000 0.250 22 G HA3 0.434 4.394 3.960 -0.000 0.000 0.250 22 G C 0.431 175.324 174.900 -0.011 0.000 1.024 22 G CA 0.032 45.141 45.100 0.014 0.000 0.840 22 G HN 0.779 nan 8.290 nan 0.000 0.522 23 G N 0.345 109.149 108.800 0.007 0.000 2.272 23 G HA2 0.416 4.376 3.960 -0.000 0.000 0.247 23 G HA3 0.416 4.376 3.960 -0.000 0.000 0.247 23 G C 0.864 175.711 174.900 -0.090 0.000 1.272 23 G CA 0.505 45.540 45.100 -0.107 0.000 0.921 23 G HN 0.478 nan 8.290 nan 0.000 0.495 24 A N 2.060 124.780 122.820 -0.167 0.000 2.229 24 A HA 0.248 4.568 4.320 -0.000 0.000 0.211 24 A C 2.302 179.806 177.584 -0.133 0.000 1.193 24 A CA 1.060 53.035 52.037 -0.103 0.000 0.879 24 A CB 0.033 18.977 19.000 -0.092 0.000 0.911 24 A HN 1.312 nan 8.150 nan 0.000 0.492 25 V N -3.768 115.966 119.914 -0.299 0.000 2.548 25 V HA -0.165 3.955 4.120 -0.000 0.000 0.249 25 V C 2.022 178.052 176.094 -0.108 0.000 1.055 25 V CA 1.316 63.425 62.300 -0.317 0.000 1.065 25 V CB -1.372 30.088 31.823 -0.605 0.000 0.681 25 V HN 0.682 nan 8.190 nan 0.000 0.462 26 W N 1.533 122.824 121.300 -0.016 0.000 2.407 26 W HA 0.159 4.819 4.660 -0.000 0.000 0.305 26 W C 2.663 179.169 176.519 -0.020 0.000 1.196 26 W CA 0.429 57.764 57.345 -0.017 0.000 1.311 26 W CB -0.634 28.819 29.460 -0.011 0.000 1.135 26 W HN 0.333 nan 8.180 nan 0.000 0.514 27 G N -0.449 108.479 108.800 0.214 0.000 2.559 27 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 27 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 27 G C 0.795 175.736 174.900 0.069 0.000 1.126 27 G CA 1.315 46.483 45.100 0.113 0.000 0.778 27 G HN 0.201 nan 8.290 nan 0.000 0.543 28 D N -0.463 119.972 120.400 0.059 0.000 2.149 28 D HA -0.035 4.605 4.640 -0.000 0.000 0.206 28 D C 2.598 178.919 176.300 0.035 0.000 0.967 28 D CA 0.334 54.349 54.000 0.024 0.000 0.848 28 D CB 0.119 40.912 40.800 -0.011 0.000 0.998 28 D HN 0.045 nan 8.370 nan 0.000 0.474 29 V N 0.779 120.738 119.914 0.076 0.000 2.490 29 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 29 V C 2.415 178.522 176.094 0.022 0.000 1.061 29 V CA 1.720 64.057 62.300 0.062 0.000 1.064 29 V CB -0.709 31.206 31.823 0.152 0.000 0.670 29 V HN 0.300 nan 8.190 nan 0.000 0.461 30 A N -0.206 122.642 122.820 0.047 0.000 1.898 30 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 30 A C 2.034 179.625 177.584 0.012 0.000 1.181 30 A CA 1.502 53.550 52.037 0.020 0.000 0.620 30 A CB -0.428 18.593 19.000 0.036 0.000 0.819 30 A HN 0.617 nan 8.150 nan 0.000 0.442 31 E N -1.023 119.189 120.200 0.020 0.000 2.516 31 E HA -0.089 4.260 4.350 -0.000 0.000 0.199 31 E C 1.841 178.451 176.600 0.017 0.000 1.069 31 E CA 0.012 56.424 56.400 0.019 0.000 0.876 31 E CB 0.065 29.776 29.700 0.018 0.000 0.843 31 E HN 0.272 nan 8.360 nan 0.000 0.530 32 R N 0.585 121.084 120.500 -0.002 0.000 2.102 32 R HA 0.122 4.462 4.340 -0.000 0.000 0.208 32 R C 1.946 178.225 176.300 -0.036 0.000 1.131 32 R CA 0.508 56.601 56.100 -0.012 0.000 1.054 32 R CB -0.400 29.870 30.300 -0.050 0.000 0.954 32 R HN 0.176 nan 8.270 nan 0.000 0.465 33 L N 0.849 121.978 121.223 -0.156 0.000 2.362 33 L HA 0.016 4.356 4.340 -0.000 0.000 0.219 33 L C 1.956 178.891 176.870 0.108 0.000 1.134 33 L CA 0.974 55.647 54.840 -0.277 0.000 0.807 33 L CB -0.277 41.636 42.059 -0.244 0.000 0.927 33 L HN 0.224 nan 8.230 nan 0.000 0.447 34 E N 0.233 120.480 120.200 0.079 0.000 2.358 34 E HA -0.039 4.310 4.350 -0.000 0.000 0.195 34 E C 0.576 177.243 176.600 0.111 0.000 1.010 34 E CA 0.270 56.720 56.400 0.084 0.000 0.856 34 E CB 0.404 30.130 29.700 0.044 0.000 0.795 34 E HN 0.409 nan 8.360 nan 0.000 0.504 35 K N 0.913 121.410 120.400 0.162 0.000 2.102 35 K HA 0.212 4.532 4.320 -0.000 0.000 0.244 35 K C -2.513 174.132 176.600 0.075 0.000 1.021 35 K CA -1.927 54.431 56.287 0.119 0.000 0.913 35 K CB 0.236 32.804 32.500 0.115 0.000 1.062 35 K HN -0.184 nan 8.250 nan 0.000 0.485 36 P HA -0.040 nan 4.420 nan 0.000 0.264 36 P C -0.017 177.048 177.300 -0.391 0.000 1.179 36 P CA 0.452 63.469 63.100 -0.138 0.000 0.763 36 P CB 0.452 32.103 31.700 -0.081 0.000 0.806 37 R N 2.779 122.986 120.500 -0.488 0.000 2.105 37 R HA -0.222 4.118 4.340 -0.000 0.000 0.239 37 R C 2.274 178.327 176.300 -0.411 0.000 1.135 37 R CA 1.813 57.480 56.100 -0.721 0.000 0.967 37 R CB -0.382 29.721 30.300 -0.329 0.000 0.861 37 R HN 0.560 nan 8.270 nan 0.000 0.442 38 R N 0.493 120.866 120.500 -0.211 0.000 2.193 38 R HA -0.080 4.260 4.340 -0.000 0.000 0.229 38 R C 1.758 178.025 176.300 -0.056 0.000 1.110 38 R CA 1.870 57.909 56.100 -0.100 0.000 0.988 38 R CB -0.700 29.562 30.300 -0.064 0.000 0.871 38 R HN 0.201 nan 8.270 nan 0.000 0.458 39 T N -2.561 111.959 114.554 -0.056 0.000 3.067 39 T HA 0.015 4.365 4.350 -0.000 0.000 0.261 39 T C 0.630 175.409 174.700 0.133 0.000 1.110 39 T CA -0.036 62.085 62.100 0.035 0.000 1.113 39 T CB -0.476 68.425 68.868 0.055 0.000 0.917 39 T HN 0.391 nan 8.240 nan 0.000 0.499 40 H N 1.221 120.284 119.070 -0.012 0.000 2.801 40 H HA 0.469 5.025 4.556 -0.000 0.000 0.377 40 H C 0.496 175.814 175.328 -0.018 0.000 1.304 40 H CA -0.500 55.538 56.048 -0.015 0.000 1.451 40 H CB 0.424 30.174 29.762 -0.019 0.000 1.474 40 H HN 0.427 nan 8.280 nan 0.000 0.620 41 A N 1.348 124.226 122.820 0.096 0.000 2.301 41 A HA 0.223 4.543 4.320 -0.000 0.000 0.298 41 A C -0.329 177.268 177.584 0.022 0.000 1.185 41 A CA -0.598 51.460 52.037 0.034 0.000 0.830 41 A CB 0.289 19.285 19.000 -0.005 0.000 1.112 41 A HN 0.783 nan 8.150 nan 0.000 0.508 42 E N 2.044 122.256 120.200 0.020 0.000 2.437 42 E HA 0.406 4.756 4.350 -0.000 0.000 0.238 42 E C -1.321 175.288 176.600 0.016 0.000 0.969 42 E CA -0.381 56.028 56.400 0.014 0.000 0.759 42 E CB 1.579 31.291 29.700 0.019 0.000 1.283 42 E HN 0.399 nan 8.360 nan 0.000 0.416 43 V N 2.287 122.208 119.914 0.012 0.000 2.435 43 V HA 0.314 4.434 4.120 -0.000 0.000 0.290 43 V C 0.234 176.352 176.094 0.040 0.000 1.030 43 V CA -1.104 61.212 62.300 0.027 0.000 0.881 43 V CB 1.417 33.256 31.823 0.027 0.000 0.983 43 V HN 0.532 nan 8.190 nan 0.000 0.445 44 N N 2.695 121.423 118.700 0.047 0.000 2.508 44 N HA 0.451 5.191 4.740 -0.000 0.000 0.285 44 N C 1.170 176.717 175.510 0.062 0.000 1.144 44 N CA -0.593 52.489 53.050 0.052 0.000 0.978 44 N CB 2.224 40.737 38.487 0.044 0.000 1.180 44 N HN 0.523 nan 8.380 nan 0.000 0.484 45 L N 0.872 122.132 121.223 0.063 0.000 2.021 45 L HA -0.202 4.137 4.340 -0.000 0.000 0.215 45 L C 2.392 179.293 176.870 0.053 0.000 1.074 45 L CA 1.774 56.652 54.840 0.063 0.000 0.760 45 L CB -0.933 41.158 42.059 0.054 0.000 0.889 45 L HN 0.703 nan 8.230 nan 0.000 0.433 46 G N -0.361 108.465 108.800 0.042 0.000 2.550 46 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.222 46 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.222 46 G C 1.780 176.703 174.900 0.039 0.000 1.113 46 G CA 1.189 46.307 45.100 0.031 0.000 0.748 46 G HN 0.351 nan 8.290 nan 0.000 0.585 47 R N -0.129 120.415 120.500 0.073 0.000 2.066 47 R HA 0.147 4.487 4.340 -0.000 0.000 0.224 47 R C 2.625 179.018 176.300 0.155 0.000 1.122 47 R CA 0.725 56.904 56.100 0.132 0.000 0.974 47 R CB -0.256 30.134 30.300 0.150 0.000 0.871 47 R HN 0.411 nan 8.270 nan 0.000 0.435 48 I N 1.072 121.713 120.570 0.119 0.000 2.208 48 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 48 I C 2.369 178.535 176.117 0.082 0.000 1.097 48 I CA 1.536 62.905 61.300 0.115 0.000 1.363 48 I CB -0.398 37.660 38.000 0.097 0.000 1.051 48 I HN 0.290 nan 8.210 nan 0.000 0.413 49 E N 1.548 121.774 120.200 0.045 0.000 2.058 49 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 49 E C 2.280 178.859 176.600 -0.034 0.000 0.997 49 E CA 1.588 57.994 56.400 0.009 0.000 0.801 49 E CB -0.220 29.478 29.700 -0.002 0.000 0.746 49 E HN 0.245 nan 8.360 nan 0.000 0.450 50 R N -1.371 119.076 120.500 -0.089 0.000 2.096 50 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 50 R C 0.811 176.872 176.300 -0.398 0.000 1.127 50 R CA 1.622 57.540 56.100 -0.304 0.000 0.968 50 R CB -0.095 29.911 30.300 -0.490 0.000 0.861 50 R HN 0.335 nan 8.270 nan 0.000 0.440 51 Y N -1.192 119.117 120.300 0.015 0.000 2.706 51 Y HA 0.458 5.008 4.550 -0.000 0.000 0.255 51 Y C 0.218 176.127 175.900 0.016 0.000 1.163 51 Y CA -0.451 57.657 58.100 0.013 0.000 1.174 51 Y CB 0.850 39.316 38.460 0.011 0.000 1.200 51 Y HN 0.073 nan 8.280 nan 0.000 0.544 52 A N 1.214 124.108 122.820 0.124 0.000 2.248 52 A HA 0.857 5.177 4.320 -0.000 0.000 0.316 52 A C -0.454 177.169 177.584 0.065 0.000 1.101 52 A CA -0.532 51.561 52.037 0.093 0.000 0.875 52 A CB 0.946 19.993 19.000 0.078 0.000 1.207 52 A HN 0.361 nan 8.150 nan 0.000 0.504 53 Q N 0.036 119.870 119.800 0.058 0.000 2.378 53 Q HA 0.395 4.735 4.340 -0.000 0.000 0.262 53 Q C -1.331 174.694 176.000 0.042 0.000 0.978 53 Q CA -0.642 55.188 55.803 0.045 0.000 0.918 53 Q CB 0.798 29.564 28.738 0.048 0.000 1.415 53 Q HN 0.691 nan 8.270 nan 0.000 0.409 54 E N 1.667 121.886 120.200 0.031 0.000 2.485 54 E HA -0.122 4.228 4.350 -0.000 0.000 0.266 54 E C -0.450 176.164 176.600 0.024 0.000 1.090 54 E CA 0.831 57.245 56.400 0.024 0.000 0.987 54 E CB 0.226 29.934 29.700 0.014 0.000 0.974 54 E HN 0.658 nan 8.360 nan 0.000 0.455 55 D N 1.608 122.017 120.400 0.014 0.000 2.708 55 D HA -0.208 4.432 4.640 -0.000 0.000 0.236 55 D C -0.542 175.772 176.300 0.024 0.000 1.146 55 D CA 1.349 55.347 54.000 -0.003 0.000 0.662 55 D CB -0.688 40.093 40.800 -0.031 0.000 1.059 55 D HN 0.513 nan 8.370 nan 0.000 0.428 56 E N 0.214 120.445 120.200 0.053 0.000 2.499 56 E HA 0.090 4.440 4.350 -0.000 0.000 0.327 56 E C -0.955 175.692 176.600 0.077 0.000 0.929 56 E CA -0.327 56.124 56.400 0.086 0.000 0.788 56 E CB 0.710 30.464 29.700 0.089 0.000 1.452 56 E HN -0.120 nan 8.360 nan 0.000 0.387 57 T N 2.383 116.989 114.554 0.087 0.000 2.866 57 T HA 0.020 4.370 4.350 -0.000 0.000 0.293 57 T C 0.232 174.985 174.700 0.089 0.000 1.005 57 T CA 0.171 62.329 62.100 0.097 0.000 1.162 57 T CB 0.372 69.316 68.868 0.126 0.000 0.968 57 T HN 0.181 nan 8.240 nan 0.000 0.530 58 V N 5.577 125.549 119.914 0.096 0.000 2.368 58 V HA 0.207 4.326 4.120 -0.000 0.000 0.266 58 V C 0.379 176.532 176.094 0.098 0.000 1.045 58 V CA -0.580 61.773 62.300 0.087 0.000 0.899 58 V CB 1.097 32.976 31.823 0.093 0.000 1.006 58 V HN 0.648 nan 8.190 nan 0.000 0.470 59 V N 6.363 126.324 119.914 0.078 0.000 2.370 59 V HA 0.354 4.474 4.120 -0.000 0.000 0.279 59 V C -0.019 176.102 176.094 0.045 0.000 1.029 59 V CA -0.386 61.969 62.300 0.092 0.000 0.870 59 V CB 1.902 33.801 31.823 0.126 0.000 0.984 59 V HN 0.614 nan 8.190 nan 0.000 0.451 60 V N 8.404 128.329 119.914 0.017 0.000 2.313 60 V HA 0.322 4.442 4.120 -0.000 0.000 0.278 60 V C -1.856 174.204 176.094 -0.057 0.000 1.017 60 V CA -1.538 60.746 62.300 -0.028 0.000 0.823 60 V CB 1.905 33.692 31.823 -0.059 0.000 1.010 60 V HN 0.770 nan 8.190 nan 0.000 0.443 61 P HA 0.259 nan 4.420 nan 0.000 0.231 61 P C 0.432 177.648 177.300 -0.141 0.000 1.756 61 P CA 0.753 63.800 63.100 -0.087 0.000 0.990 61 P CB 0.540 32.199 31.700 -0.068 0.000 1.973 62 G N 0.492 109.211 108.800 -0.135 0.000 2.623 62 G HA2 0.163 4.123 3.960 -0.000 0.000 0.085 62 G HA3 0.163 4.123 3.960 -0.000 0.000 0.085 62 G C -1.623 173.195 174.900 -0.136 0.000 1.116 62 G CA -0.390 44.644 45.100 -0.112 0.000 1.200 62 G HN 0.292 nan 8.290 nan 0.000 0.556 63 K N -0.083 120.254 120.400 -0.104 0.000 2.426 63 K HA 0.675 4.995 4.320 -0.000 0.000 0.251 63 K C -1.338 175.195 176.600 -0.112 0.000 0.941 63 K CA -0.581 55.618 56.287 -0.147 0.000 0.808 63 K CB 2.613 35.071 32.500 -0.071 0.000 1.265 63 K HN 0.318 nan 8.250 nan 0.000 0.432 64 V N 4.884 124.711 119.914 -0.146 0.000 2.472 64 V HA 0.442 4.562 4.120 -0.000 0.000 0.290 64 V C -0.286 175.848 176.094 0.066 0.000 1.037 64 V CA -0.808 61.487 62.300 -0.008 0.000 0.908 64 V CB 1.202 33.074 31.823 0.083 0.000 0.985 64 V HN 0.615 nan 8.190 nan 0.000 0.454 65 L N 3.147 124.409 121.223 0.065 0.000 2.346 65 L HA 0.612 4.952 4.340 -0.000 0.000 0.274 65 L C 1.149 178.061 176.870 0.070 0.000 1.007 65 L CA -0.602 54.277 54.840 0.065 0.000 0.818 65 L CB 1.726 43.811 42.059 0.043 0.000 1.284 65 L HN 0.752 nan 8.230 nan 0.000 0.424 66 G N 0.405 109.245 108.800 0.066 0.000 3.452 66 G HA2 0.018 3.978 3.960 -0.000 0.000 0.258 66 G HA3 0.018 3.978 3.960 -0.000 0.000 0.258 66 G C 0.304 175.228 174.900 0.041 0.000 1.305 66 G CA 0.059 45.193 45.100 0.056 0.000 1.514 66 G HN 0.412 nan 8.290 nan 0.000 0.593 67 S N 0.213 115.937 115.700 0.039 0.000 2.415 67 S HA 0.680 5.150 4.470 -0.000 0.000 0.313 67 S C 0.586 175.204 174.600 0.031 0.000 1.067 67 S CA 0.416 58.634 58.200 0.031 0.000 1.099 67 S CB 0.087 63.304 63.200 0.029 0.000 0.991 67 S HN 1.288 nan 8.310 nan 0.000 0.491 68 G N 2.578 111.393 108.800 0.026 0.000 2.315 68 G HA2 0.118 4.078 3.960 -0.000 0.000 0.296 68 G HA3 0.118 4.078 3.960 -0.000 0.000 0.296 68 G C -1.699 173.214 174.900 0.020 0.000 1.289 68 G CA -0.316 44.797 45.100 0.022 0.000 0.996 68 G HN 1.056 nan 8.290 nan 0.000 0.487 69 V N -0.078 119.846 119.914 0.017 0.000 2.638 69 V HA 0.782 4.902 4.120 -0.000 0.000 0.306 69 V C -0.504 175.598 176.094 0.014 0.000 1.052 69 V CA -0.704 61.604 62.300 0.013 0.000 0.885 69 V CB 1.544 33.371 31.823 0.007 0.000 0.999 69 V HN 1.142 nan 8.190 nan 0.000 0.424 70 L N 3.418 124.650 121.223 0.016 0.000 2.362 70 L HA 0.564 4.904 4.340 -0.000 0.000 0.275 70 L C 0.549 177.426 176.870 0.010 0.000 0.998 70 L CA 0.573 55.423 54.840 0.017 0.000 0.820 70 L CB 2.020 44.096 42.059 0.028 0.000 1.270 70 L HN 0.752 nan 8.230 nan 0.000 0.415 71 Q N 2.249 122.054 119.800 0.007 0.000 2.422 71 Q HA 0.227 4.567 4.340 -0.000 0.000 0.255 71 Q C -0.256 175.747 176.000 0.006 0.000 0.864 71 Q CA -0.136 55.669 55.803 0.004 0.000 0.968 71 Q CB 0.616 29.354 28.738 -0.000 0.000 1.130 71 Q HN 0.539 nan 8.270 nan 0.000 0.556 72 K N 2.219 122.625 120.400 0.009 0.000 2.489 72 K HA -0.048 4.272 4.320 -0.000 0.000 0.278 72 K C -0.418 176.191 176.600 0.015 0.000 1.000 72 K CA 0.263 56.557 56.287 0.013 0.000 1.012 72 K CB 0.320 32.831 32.500 0.018 0.000 0.903 72 K HN -0.005 nan 8.250 nan 0.000 0.485 73 D N 3.305 123.713 120.400 0.012 0.000 2.801 73 D HA 0.037 4.677 4.640 -0.000 0.000 0.232 73 D C -0.367 175.944 176.300 0.018 0.000 1.128 73 D CA -0.408 53.599 54.000 0.011 0.000 1.003 73 D CB -0.064 40.739 40.800 0.006 0.000 1.110 73 D HN 0.257 nan 8.370 nan 0.000 0.477 74 V N -0.873 119.057 119.914 0.027 0.000 2.743 74 V HA 0.557 4.677 4.120 -0.000 0.000 0.301 74 V C 0.522 176.643 176.094 0.045 0.000 1.057 74 V CA -0.716 61.608 62.300 0.039 0.000 1.006 74 V CB 1.685 33.540 31.823 0.052 0.000 1.024 74 V HN 0.092 nan 8.190 nan 0.000 0.473 75 T N 3.628 118.215 114.554 0.055 0.000 2.738 75 T HA 0.505 4.854 4.350 -0.000 0.000 0.298 75 T C -0.161 174.600 174.700 0.101 0.000 0.962 75 T CA -0.140 61.998 62.100 0.064 0.000 0.972 75 T CB 0.808 69.713 68.868 0.061 0.000 0.928 75 T HN 0.652 nan 8.240 nan 0.000 0.474 76 V N 3.142 123.133 119.914 0.128 0.000 2.439 76 V HA 0.709 4.829 4.120 -0.000 0.000 0.282 76 V C 0.264 176.541 176.094 0.305 0.000 1.039 76 V CA -0.847 61.579 62.300 0.210 0.000 0.913 76 V CB 1.235 33.219 31.823 0.268 0.000 0.983 76 V HN 0.989 nan 8.190 nan 0.000 0.460 77 A N 4.283 127.251 122.820 0.246 0.000 2.323 77 A HA 0.914 5.234 4.320 -0.000 0.000 0.305 77 A C -0.106 177.521 177.584 0.072 0.000 1.275 77 A CA -0.073 52.102 52.037 0.228 0.000 0.804 77 A CB 1.046 20.162 19.000 0.193 0.000 1.152 77 A HN 1.225 nan 8.150 nan 0.000 0.487 78 A N 1.609 124.350 122.820 -0.131 0.000 2.437 78 A HA 0.715 5.035 4.320 -0.000 0.000 0.288 78 A C 0.787 178.172 177.584 -0.333 0.000 1.201 78 A CA -0.174 51.642 52.037 -0.368 0.000 0.795 78 A CB 0.323 18.879 19.000 -0.740 0.000 1.359 78 A HN 1.017 nan 8.150 nan 0.000 0.435 79 V N 0.023 119.771 119.914 -0.276 0.000 2.453 79 V HA 0.056 4.176 4.120 -0.000 0.000 0.247 79 V C 0.582 176.561 176.094 -0.191 0.000 1.048 79 V CA 2.468 64.661 62.300 -0.178 0.000 1.049 79 V CB -0.723 31.018 31.823 -0.136 0.000 0.672 79 V HN 0.913 nan 8.190 nan 0.000 0.457 80 D N -2.515 117.678 120.400 -0.346 0.000 2.683 80 D HA 0.424 5.064 4.640 -0.000 0.000 0.246 80 D C -1.713 174.311 176.300 -0.461 0.000 1.238 80 D CA -0.568 53.277 54.000 -0.258 0.000 0.759 80 D CB 1.454 42.220 40.800 -0.057 0.000 1.349 80 D HN -0.067 nan 8.370 nan 0.000 0.426 81 F N 0.591 120.549 119.950 0.013 0.000 2.563 81 F HA 0.506 5.033 4.527 -0.000 0.000 0.316 81 F C 0.966 176.774 175.800 0.014 0.000 1.076 81 F CA -0.974 57.035 58.000 0.015 0.000 0.921 81 F CB 1.727 40.736 39.000 0.014 0.000 1.209 81 F HN 0.221 nan 8.300 nan 0.000 0.462 82 S N 0.319 116.134 115.700 0.191 0.000 2.596 82 S HA 0.306 4.776 4.470 -0.000 0.000 0.260 82 S C 1.315 175.987 174.600 0.120 0.000 1.336 82 S CA -0.146 58.124 58.200 0.118 0.000 0.993 82 S CB 0.857 64.107 63.200 0.082 0.000 0.923 82 S HN 0.970 nan 8.310 nan 0.000 0.567 83 G N 0.081 108.925 108.800 0.074 0.000 2.422 83 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.218 83 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.218 83 G C 1.234 176.156 174.900 0.037 0.000 1.140 83 G CA 1.033 46.163 45.100 0.050 0.000 0.775 83 G HN 0.723 nan 8.290 nan 0.000 0.545 84 T N 1.294 115.873 114.554 0.043 0.000 2.770 84 T HA 0.106 4.456 4.350 -0.000 0.000 0.263 84 T C 2.855 177.579 174.700 0.039 0.000 1.039 84 T CA 1.331 63.452 62.100 0.034 0.000 1.142 84 T CB -0.300 68.588 68.868 0.034 0.000 0.868 84 T HN 0.341 nan 8.240 nan 0.000 0.435 85 A N 1.335 124.198 122.820 0.072 0.000 1.902 85 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 85 A C 2.125 179.737 177.584 0.046 0.000 1.181 85 A CA 2.057 54.151 52.037 0.096 0.000 0.623 85 A CB -0.663 18.445 19.000 0.180 0.000 0.818 85 A HN 0.605 nan 8.150 nan 0.000 0.443 86 E N -1.023 119.183 120.200 0.011 0.000 2.204 86 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 86 E C 1.799 178.325 176.600 -0.123 0.000 0.990 86 E CA 1.592 57.890 56.400 -0.170 0.000 0.821 86 E CB -0.065 29.535 29.700 -0.168 0.000 0.750 86 E HN 0.576 nan 8.360 nan 0.000 0.477 87 T N 0.150 114.673 114.554 -0.052 0.000 2.894 87 T HA 0.005 4.355 4.350 -0.000 0.000 0.258 87 T C 1.543 176.225 174.700 -0.030 0.000 1.043 87 T CA 0.701 62.776 62.100 -0.040 0.000 1.141 87 T CB 0.016 68.872 68.868 -0.019 0.000 0.873 87 T HN 0.097 nan 8.240 nan 0.000 0.449 88 K N 0.657 121.050 120.400 -0.013 0.000 2.280 88 K HA 0.071 4.391 4.320 -0.000 0.000 0.202 88 K C 1.974 178.568 176.600 -0.009 0.000 1.047 88 K CA 0.866 57.151 56.287 -0.003 0.000 0.942 88 K CB -0.169 32.339 32.500 0.014 0.000 0.739 88 K HN 0.372 nan 8.250 nan 0.000 0.457 89 I N 0.980 121.535 120.570 -0.025 0.000 2.270 89 I HA -0.199 3.971 4.170 -0.000 0.000 0.239 89 I C 1.531 177.619 176.117 -0.048 0.000 1.080 89 I CA 0.907 62.188 61.300 -0.031 0.000 1.383 89 I CB -0.186 37.783 38.000 -0.051 0.000 1.097 89 I HN 0.030 nan 8.210 nan 0.000 0.420 90 D N 0.898 121.251 120.400 -0.079 0.000 2.357 90 D HA -0.198 4.442 4.640 -0.000 0.000 0.216 90 D C 2.119 178.395 176.300 -0.041 0.000 0.973 90 D CA 1.026 54.985 54.000 -0.069 0.000 0.912 90 D CB -0.140 40.609 40.800 -0.085 0.000 0.900 90 D HN 0.504 nan 8.370 nan 0.000 0.501 91 Q N -0.212 119.569 119.800 -0.031 0.000 2.079 91 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 91 Q C 2.082 178.073 176.000 -0.015 0.000 0.974 91 Q CA 1.232 57.023 55.803 -0.020 0.000 0.840 91 Q CB 0.260 28.990 28.738 -0.014 0.000 0.898 91 Q HN 0.331 nan 8.270 nan 0.000 0.430 92 V N -4.721 115.186 119.914 -0.012 0.000 3.427 92 V HA 0.548 4.668 4.120 -0.000 0.000 0.305 92 V C 0.470 176.561 176.094 -0.005 0.000 1.412 92 V CA 0.353 62.650 62.300 -0.006 0.000 1.086 92 V CB 0.485 32.308 31.823 -0.001 0.000 0.964 92 V HN 0.292 nan 8.190 nan 0.000 0.439 93 G N -0.044 108.749 108.800 -0.011 0.000 2.704 93 G HA2 0.495 4.455 3.960 -0.000 0.000 0.118 93 G HA3 0.495 4.455 3.960 -0.000 0.000 0.118 93 G C -1.573 173.314 174.900 -0.022 0.000 1.197 93 G CA -0.021 45.074 45.100 -0.008 0.000 1.152 93 G HN 0.274 nan 8.290 nan 0.000 0.571 94 E N -0.624 119.563 120.200 -0.021 0.000 2.321 94 E HA 0.593 4.943 4.350 -0.000 0.000 0.278 94 E C -1.099 175.461 176.600 -0.067 0.000 0.902 94 E CA -0.865 55.508 56.400 -0.045 0.000 0.758 94 E CB 2.190 31.877 29.700 -0.021 0.000 1.213 94 E HN 0.801 nan 8.360 nan 0.000 0.426 95 A N 3.318 126.031 122.820 -0.179 0.000 2.258 95 A HA 0.634 4.954 4.320 -0.000 0.000 0.316 95 A C -0.986 176.452 177.584 -0.244 0.000 1.279 95 A CA -0.458 51.354 52.037 -0.375 0.000 0.876 95 A CB 0.847 19.296 19.000 -0.918 0.000 1.170 95 A HN 0.293 nan 8.150 nan 0.000 0.520 96 V N 1.980 121.926 119.914 0.054 0.000 2.914 96 V HA 0.621 4.741 4.120 -0.000 0.000 0.314 96 V C 0.625 176.899 176.094 0.300 0.000 1.084 96 V CA -0.401 61.974 62.300 0.127 0.000 0.963 96 V CB 2.232 34.112 31.823 0.095 0.000 1.025 96 V HN 1.082 nan 8.190 nan 0.000 0.432 97 S N 2.612 118.426 115.700 0.191 0.000 2.601 97 S HA 0.366 4.836 4.470 -0.000 0.000 0.271 97 S C 0.753 175.381 174.600 0.047 0.000 1.305 97 S CA -0.453 57.839 58.200 0.154 0.000 1.022 97 S CB 1.031 64.286 63.200 0.091 0.000 0.940 97 S HN 0.422 nan 8.310 nan 0.000 0.525 98 L N 1.987 123.200 121.223 -0.016 0.000 2.083 98 L HA 0.013 4.353 4.340 -0.000 0.000 0.209 98 L C 2.495 179.244 176.870 -0.203 0.000 1.083 98 L CA 1.712 56.480 54.840 -0.121 0.000 0.752 98 L CB -1.572 40.401 42.059 -0.144 0.000 0.899 98 L HN 0.791 nan 8.230 nan 0.000 0.433 99 E N -1.069 119.050 120.200 -0.134 0.000 2.209 99 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 99 E C 2.231 178.755 176.600 -0.126 0.000 0.993 99 E CA 1.026 57.343 56.400 -0.139 0.000 0.819 99 E CB -0.096 29.555 29.700 -0.081 0.000 0.745 99 E HN 0.541 nan 8.360 nan 0.000 0.477 100 Q N -0.739 119.011 119.800 -0.082 0.000 2.134 100 Q HA 0.085 4.425 4.340 -0.000 0.000 0.195 100 Q C 2.226 178.192 176.000 -0.057 0.000 0.958 100 Q CA 0.750 56.522 55.803 -0.051 0.000 0.840 100 Q CB -0.043 28.691 28.738 -0.008 0.000 0.918 100 Q HN 0.304 nan 8.270 nan 0.000 0.467 101 A N 1.152 123.942 122.820 -0.051 0.000 1.917 101 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 101 A C 1.959 179.488 177.584 -0.091 0.000 1.182 101 A CA 1.335 53.375 52.037 0.006 0.000 0.633 101 A CB -0.863 18.186 19.000 0.081 0.000 0.819 101 A HN 0.416 nan 8.150 nan 0.000 0.448 102 I N -1.051 119.270 120.570 -0.415 0.000 2.423 102 I HA -0.241 3.929 4.170 -0.000 0.000 0.254 102 I C 2.436 178.426 176.117 -0.213 0.000 1.151 102 I CA 1.854 62.787 61.300 -0.610 0.000 1.421 102 I CB -0.165 37.401 38.000 -0.724 0.000 1.079 102 I HN 0.520 nan 8.210 nan 0.000 0.431 103 E N 0.149 120.277 120.200 -0.120 0.000 2.447 103 E HA -0.064 4.286 4.350 -0.000 0.000 0.195 103 E C 1.560 178.165 176.600 0.008 0.000 1.028 103 E CA 0.184 56.556 56.400 -0.046 0.000 0.876 103 E CB 0.337 30.009 29.700 -0.047 0.000 0.885 103 E HN 0.430 nan 8.360 nan 0.000 0.500 104 N N 0.501 119.220 118.700 0.031 0.000 2.415 104 N HA -0.051 4.689 4.740 -0.000 0.000 0.174 104 N C 0.342 175.915 175.510 0.105 0.000 1.048 104 N CA 0.463 53.549 53.050 0.059 0.000 0.895 104 N CB 0.357 38.880 38.487 0.059 0.000 1.036 104 N HN -0.012 nan 8.380 nan 0.000 0.449 105 N N 1.056 119.860 118.700 0.173 0.000 2.723 105 N HA 0.185 4.925 4.740 -0.000 0.000 0.290 105 N C -2.164 173.585 175.510 0.398 0.000 1.882 105 N CA -1.750 51.453 53.050 0.255 0.000 0.851 105 N CB 0.866 39.537 38.487 0.305 0.000 1.234 105 N HN -0.067 nan 8.380 nan 0.000 0.491 106 P HA -0.096 nan 4.420 nan 0.000 0.223 106 P C 0.068 177.598 177.300 0.384 0.000 1.144 106 P CA 1.111 64.398 63.100 0.312 0.000 0.783 106 P CB 0.522 32.307 31.700 0.142 0.000 0.771 107 E N -0.555 119.792 120.200 0.244 0.000 2.463 107 E HA 0.288 4.638 4.350 -0.000 0.000 0.193 107 E C 1.010 177.589 176.600 -0.035 0.000 1.041 107 E CA 0.034 56.496 56.400 0.104 0.000 0.879 107 E CB -0.898 28.840 29.700 0.062 0.000 0.997 107 E HN 0.132 nan 8.360 nan 0.000 0.478 108 G N 1.951 110.722 108.800 -0.048 0.000 2.144 108 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.251 108 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.251 108 G C 0.047 174.748 174.900 -0.333 0.000 0.780 108 G CA 0.802 45.571 45.100 -0.552 0.000 1.183 108 G HN 0.282 nan 8.290 nan 0.000 0.345 109 S N 1.085 116.711 115.700 -0.123 0.000 2.634 109 S HA 0.700 5.169 4.470 -0.000 0.000 0.296 109 S C 0.207 174.819 174.600 0.020 0.000 1.104 109 S CA -0.638 57.513 58.200 -0.082 0.000 0.920 109 S CB 1.473 64.677 63.200 0.007 0.000 1.111 109 S HN 0.839 nan 8.310 nan 0.000 0.493 110 H N -1.183 117.852 119.070 -0.059 0.000 2.604 110 H HA -0.118 4.438 4.556 -0.000 0.000 0.321 110 H C -0.758 174.549 175.328 -0.034 0.000 1.132 110 H CA 0.926 56.953 56.048 -0.034 0.000 1.129 110 H CB -1.302 28.453 29.762 -0.011 0.000 1.526 110 H HN 0.640 nan 8.280 nan 0.000 0.415 111 V N 1.561 121.464 119.914 -0.018 0.000 2.524 111 V HA 0.435 4.555 4.120 -0.000 0.000 0.297 111 V C -0.291 175.773 176.094 -0.051 0.000 1.035 111 V CA -0.940 61.344 62.300 -0.027 0.000 0.867 111 V CB 2.020 33.785 31.823 -0.097 0.000 1.004 111 V HN 0.401 nan 8.190 nan 0.000 0.426 112 R N 5.439 125.935 120.500 -0.008 0.000 2.202 112 R HA 0.606 4.946 4.340 -0.000 0.000 0.334 112 R C -1.182 175.111 176.300 -0.012 0.000 1.036 112 R CA -0.152 55.941 56.100 -0.012 0.000 0.878 112 R CB 1.282 31.594 30.300 0.019 0.000 1.067 112 R HN 0.581 nan 8.270 nan 0.000 0.457 113 V N 6.729 126.621 119.914 -0.038 0.000 2.488 113 V HA 0.280 4.400 4.120 -0.000 0.000 0.277 113 V C 0.192 176.265 176.094 -0.035 0.000 1.046 113 V CA -0.188 62.092 62.300 -0.032 0.000 0.986 113 V CB 0.957 32.751 31.823 -0.049 0.000 0.989 113 V HN 0.628 nan 8.190 nan 0.000 0.475 114 I N 6.121 126.681 120.570 -0.018 0.000 2.545 114 I HA 0.685 4.855 4.170 -0.000 0.000 0.292 114 I C -0.009 176.096 176.117 -0.021 0.000 1.040 114 I CA -0.514 60.772 61.300 -0.024 0.000 1.068 114 I CB 2.053 40.063 38.000 0.016 0.000 1.251 114 I HN 0.820 nan 8.210 nan 0.000 0.424 115 R N 0.000 120.480 120.500 -0.034 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 115 R CB 0.000 30.286 30.300 -0.024 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535