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 3g4s_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 0.000 174.601 174.600 0.001 0.000 1.055 1 S CA 0.000 58.201 58.200 0.001 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 2 K N 2.834 123.237 120.400 0.006 0.000 2.253 2 K HA 0.430 4.750 4.320 -0.000 0.000 0.277 2 K C 1.025 177.629 176.600 0.006 0.000 1.053 2 K CA -0.479 55.814 56.287 0.009 0.000 0.892 2 K CB 1.353 33.866 32.500 0.021 0.000 1.102 2 K HN 0.801 nan 8.250 nan 0.000 0.469 3 T N 0.490 115.046 114.554 0.003 0.000 2.821 3 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 3 T C 1.052 175.754 174.700 0.005 0.000 1.046 3 T CA 0.690 62.791 62.100 0.002 0.000 1.139 3 T CB -0.092 68.776 68.868 -0.000 0.000 0.871 3 T HN 0.450 nan 8.240 nan 0.000 0.454 4 N N 2.238 120.942 118.700 0.008 0.000 2.454 4 N HA 0.016 4.756 4.740 -0.000 0.000 0.260 4 N C -2.139 173.375 175.510 0.007 0.000 1.218 4 N CA -1.229 51.826 53.050 0.009 0.000 0.904 4 N CB 1.615 40.111 38.487 0.015 0.000 1.065 4 N HN 0.034 nan 8.380 nan 0.000 0.462 5 P HA 0.190 nan 4.420 nan 0.000 0.228 5 P C 0.668 177.968 177.300 -0.001 0.000 1.166 5 P CA 0.683 63.784 63.100 0.002 0.000 0.812 5 P CB 0.505 32.205 31.700 0.001 0.000 0.857 6 R N -1.012 119.488 120.500 -0.001 0.000 2.297 6 R HA 0.163 4.503 4.340 -0.000 0.000 0.197 6 R C 1.689 177.984 176.300 -0.008 0.000 0.943 6 R CA 0.152 56.249 56.100 -0.005 0.000 1.038 6 R CB -0.450 29.847 30.300 -0.004 0.000 0.957 6 R HN 0.132 nan 8.270 nan 0.000 0.484 7 L N -0.318 120.905 121.223 0.000 0.000 2.249 7 L HA 0.118 4.458 4.340 -0.000 0.000 0.207 7 L C 1.588 178.458 176.870 0.000 0.000 1.090 7 L CA 1.584 56.425 54.840 0.002 0.000 0.802 7 L CB 0.115 42.189 42.059 0.024 0.000 0.947 7 L HN -0.102 nan 8.230 nan 0.000 0.453 8 S N -1.003 114.698 115.700 0.003 0.000 2.453 8 S HA -0.053 4.417 4.470 -0.000 0.000 0.231 8 S C 1.903 176.499 174.600 -0.006 0.000 1.005 8 S CA 1.117 59.318 58.200 0.002 0.000 0.949 8 S CB -0.102 63.101 63.200 0.004 0.000 0.774 8 S HN 0.526 nan 8.310 nan 0.000 0.510 9 S N 1.689 117.382 115.700 -0.012 0.000 2.388 9 S HA 0.091 4.561 4.470 -0.000 0.000 0.223 9 S C 1.785 176.367 174.600 -0.031 0.000 1.034 9 S CA 0.387 58.575 58.200 -0.019 0.000 0.963 9 S CB -0.371 62.818 63.200 -0.019 0.000 0.827 9 S HN 0.407 nan 8.310 nan 0.000 0.481 10 L N 2.404 123.605 121.223 -0.037 0.000 2.042 10 L HA -0.003 4.337 4.340 -0.000 0.000 0.210 10 L C 1.859 178.695 176.870 -0.057 0.000 1.076 10 L CA 1.650 56.455 54.840 -0.059 0.000 0.749 10 L CB -0.649 41.374 42.059 -0.060 0.000 0.893 10 L HN 0.265 nan 8.230 nan 0.000 0.432 11 I N -0.192 120.359 120.570 -0.032 0.000 2.226 11 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 11 I C 2.595 178.704 176.117 -0.013 0.000 1.100 11 I CA 1.212 62.502 61.300 -0.017 0.000 1.374 11 I CB -0.625 37.374 38.000 -0.001 0.000 1.057 11 I HN 0.405 nan 8.210 nan 0.000 0.413 12 A N 0.293 123.104 122.820 -0.016 0.000 1.969 12 A HA -0.210 4.109 4.320 -0.000 0.000 0.218 12 A C 1.857 179.428 177.584 -0.022 0.000 1.169 12 A CA 1.930 53.960 52.037 -0.012 0.000 0.635 12 A CB -0.468 18.525 19.000 -0.011 0.000 0.810 12 A HN 0.335 nan 8.150 nan 0.000 0.445 13 D N -0.169 120.205 120.400 -0.043 0.000 2.194 13 D HA -0.020 4.620 4.640 -0.000 0.000 0.204 13 D C 1.824 178.072 176.300 -0.087 0.000 0.964 13 D CA 0.665 54.624 54.000 -0.068 0.000 0.846 13 D CB -0.224 40.520 40.800 -0.093 0.000 0.962 13 D HN 0.430 nan 8.370 nan 0.000 0.490 14 L N 0.301 121.476 121.223 -0.079 0.000 2.156 14 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 14 L C 2.201 179.102 176.870 0.052 0.000 1.095 14 L CA 0.913 55.726 54.840 -0.046 0.000 0.770 14 L CB -0.042 42.014 42.059 -0.007 0.000 0.914 14 L HN -0.059 nan 8.230 nan 0.000 0.439 15 K N -0.874 119.544 120.400 0.030 0.000 2.062 15 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 15 K C 2.368 178.994 176.600 0.043 0.000 1.051 15 K CA 1.335 57.647 56.287 0.042 0.000 0.941 15 K CB -0.116 32.399 32.500 0.024 0.000 0.719 15 K HN 0.043 nan 8.250 nan 0.000 0.440 16 S N 0.386 116.100 115.700 0.025 0.000 2.423 16 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 16 S C 1.874 176.501 174.600 0.045 0.000 1.014 16 S CA 1.009 59.223 58.200 0.024 0.000 0.965 16 S CB -0.066 63.138 63.200 0.006 0.000 0.785 16 S HN 0.364 nan 8.310 nan 0.000 0.495 17 A N 0.386 123.244 122.820 0.062 0.000 2.067 17 A HA 0.466 4.786 4.320 -0.000 0.000 0.217 17 A C 2.150 179.853 177.584 0.198 0.000 1.156 17 A CA 1.201 53.316 52.037 0.130 0.000 0.683 17 A CB -0.666 18.404 19.000 0.116 0.000 0.808 17 A HN 0.627 nan 8.150 nan 0.000 0.455 18 A N -0.561 122.355 122.820 0.160 0.000 2.132 18 A HA 0.134 4.454 4.320 -0.000 0.000 0.213 18 A C 2.150 179.776 177.584 0.070 0.000 1.154 18 A CA 0.907 53.019 52.037 0.124 0.000 0.753 18 A CB -0.091 18.976 19.000 0.112 0.000 0.826 18 A HN 0.516 nan 8.150 nan 0.000 0.469 19 R N -1.308 119.228 120.500 0.061 0.000 2.064 19 R HA 0.129 4.469 4.340 -0.000 0.000 0.210 19 R C 2.176 178.498 176.300 0.036 0.000 1.221 19 R CA 1.008 57.131 56.100 0.039 0.000 1.055 19 R CB -0.376 29.942 30.300 0.031 0.000 0.946 19 R HN 0.316 nan 8.270 nan 0.000 0.459 20 S N 0.645 116.368 115.700 0.039 0.000 2.469 20 S HA 0.023 4.493 4.470 -0.000 0.000 0.238 20 S C 0.636 175.260 174.600 0.040 0.000 0.998 20 S CA 0.752 58.972 58.200 0.033 0.000 0.957 20 S CB 0.066 63.284 63.200 0.029 0.000 0.764 20 S HN 0.157 nan 8.310 nan 0.000 0.514 21 S N -0.967 114.766 115.700 0.055 0.000 2.837 21 S HA 0.593 5.063 4.470 -0.000 0.000 0.314 21 S C 0.799 175.427 174.600 0.046 0.000 1.098 21 S CA -0.550 57.686 58.200 0.059 0.000 0.903 21 S CB 1.220 64.476 63.200 0.094 0.000 1.310 21 S HN 0.259 nan 8.310 nan 0.000 0.581 22 G N 0.467 109.289 108.800 0.037 0.000 3.678 22 G HA2 0.462 4.421 3.960 -0.000 0.000 0.287 22 G HA3 0.462 4.421 3.960 -0.000 0.000 0.287 22 G C 0.332 175.220 174.900 -0.020 0.000 1.280 22 G CA -0.307 44.796 45.100 0.006 0.000 1.118 22 G HN 0.700 nan 8.290 nan 0.000 0.563 23 G N -0.994 107.810 108.800 0.006 0.000 2.390 23 G HA2 0.497 4.457 3.960 -0.000 0.000 0.270 23 G HA3 0.497 4.457 3.960 -0.000 0.000 0.270 23 G C 0.528 175.386 174.900 -0.071 0.000 1.211 23 G CA 0.337 45.402 45.100 -0.058 0.000 0.842 23 G HN 0.502 nan 8.290 nan 0.000 0.519 24 A N 1.358 124.086 122.820 -0.152 0.000 2.600 24 A HA 0.387 4.707 4.320 -0.000 0.000 0.252 24 A C 1.625 179.123 177.584 -0.144 0.000 1.200 24 A CA 0.854 52.824 52.037 -0.112 0.000 0.981 24 A CB 0.275 19.213 19.000 -0.105 0.000 1.207 24 A HN 1.127 nan 8.150 nan 0.000 0.577 25 V N -5.023 114.734 119.914 -0.262 0.000 2.908 25 V HA 0.066 4.186 4.120 -0.000 0.000 0.240 25 V C 1.954 178.000 176.094 -0.080 0.000 1.117 25 V CA 0.608 62.742 62.300 -0.276 0.000 1.133 25 V CB -1.514 29.983 31.823 -0.543 0.000 0.857 25 V HN 0.601 nan 8.190 nan 0.000 0.478 26 W N 2.016 123.306 121.300 -0.017 0.000 2.364 26 W HA 0.085 4.745 4.660 -0.000 0.000 0.281 26 W C 2.441 178.948 176.519 -0.019 0.000 1.219 26 W CA 0.591 57.925 57.345 -0.017 0.000 1.220 26 W CB -0.325 29.128 29.460 -0.011 0.000 1.127 26 W HN 0.396 nan 8.180 nan 0.000 0.556 27 G N -0.554 108.355 108.800 0.182 0.000 2.494 27 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 27 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 27 G C 0.843 175.780 174.900 0.062 0.000 1.140 27 G CA 1.103 46.263 45.100 0.100 0.000 0.801 27 G HN 0.232 nan 8.290 nan 0.000 0.536 28 D N -0.334 120.092 120.400 0.044 0.000 2.194 28 D HA -0.043 4.597 4.640 -0.000 0.000 0.204 28 D C 2.493 178.810 176.300 0.029 0.000 0.964 28 D CA 0.467 54.477 54.000 0.017 0.000 0.846 28 D CB 0.206 40.997 40.800 -0.015 0.000 0.962 28 D HN 0.110 nan 8.370 nan 0.000 0.490 29 V N 0.468 120.422 119.914 0.066 0.000 2.453 29 V HA -0.075 4.045 4.120 -0.000 0.000 0.247 29 V C 2.430 178.542 176.094 0.030 0.000 1.048 29 V CA 1.517 63.854 62.300 0.062 0.000 1.049 29 V CB -0.529 31.385 31.823 0.153 0.000 0.672 29 V HN 0.304 nan 8.190 nan 0.000 0.457 30 A N -0.586 122.267 122.820 0.054 0.000 2.015 30 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 30 A C 2.128 179.726 177.584 0.023 0.000 1.163 30 A CA 1.533 53.588 52.037 0.030 0.000 0.646 30 A CB -0.375 18.652 19.000 0.044 0.000 0.806 30 A HN 0.605 nan 8.150 nan 0.000 0.448 31 E N -1.225 118.990 120.200 0.026 0.000 2.285 31 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 31 E C 2.060 178.676 176.600 0.027 0.000 0.997 31 E CA 0.632 57.046 56.400 0.024 0.000 0.845 31 E CB 0.061 29.773 29.700 0.020 0.000 0.782 31 E HN 0.412 nan 8.360 nan 0.000 0.491 32 R N 0.524 121.032 120.500 0.013 0.000 2.223 32 R HA 0.097 4.436 4.340 -0.000 0.000 0.198 32 R C 1.694 177.999 176.300 0.008 0.000 0.984 32 R CA 0.508 56.618 56.100 0.017 0.000 1.018 32 R CB -0.092 30.201 30.300 -0.011 0.000 0.945 32 R HN 0.129 nan 8.270 nan 0.000 0.479 33 L N -0.023 121.171 121.223 -0.047 0.000 2.240 33 L HA 0.059 4.399 4.340 -0.000 0.000 0.211 33 L C 1.659 178.631 176.870 0.170 0.000 1.106 33 L CA 1.083 55.878 54.840 -0.075 0.000 0.793 33 L CB -0.202 41.788 42.059 -0.114 0.000 0.927 33 L HN 0.258 nan 8.230 nan 0.000 0.446 34 E N 0.145 120.407 120.200 0.102 0.000 2.208 34 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 34 E C 0.466 177.126 176.600 0.100 0.000 0.988 34 E CA 0.465 56.918 56.400 0.088 0.000 0.828 34 E CB 0.222 29.952 29.700 0.049 0.000 0.763 34 E HN 0.368 nan 8.360 nan 0.000 0.478 35 K N 1.580 122.057 120.400 0.128 0.000 2.295 35 K HA 0.134 4.454 4.320 -0.000 0.000 0.270 35 K C -2.480 174.156 176.600 0.060 0.000 1.011 35 K CA -1.862 54.480 56.287 0.091 0.000 0.953 35 K CB 0.415 32.970 32.500 0.093 0.000 0.956 35 K HN -0.188 nan 8.250 nan 0.000 0.477 36 P HA -0.119 nan 4.420 nan 0.000 0.268 36 P C 0.024 177.077 177.300 -0.413 0.000 1.189 36 P CA 0.489 63.491 63.100 -0.164 0.000 0.771 36 P CB 0.436 32.081 31.700 -0.092 0.000 0.822 37 R N 2.291 122.498 120.500 -0.488 0.000 2.200 37 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 37 R C 2.089 178.217 176.300 -0.288 0.000 1.127 37 R CA 1.428 57.178 56.100 -0.584 0.000 0.989 37 R CB -0.398 29.731 30.300 -0.285 0.000 0.869 37 R HN 0.576 nan 8.270 nan 0.000 0.459 38 R N 0.256 120.654 120.500 -0.171 0.000 2.193 38 R HA -0.004 4.336 4.340 -0.000 0.000 0.213 38 R C 1.504 177.785 176.300 -0.032 0.000 1.055 38 R CA 1.572 57.627 56.100 -0.074 0.000 0.995 38 R CB -0.290 29.979 30.300 -0.052 0.000 0.893 38 R HN 0.089 nan 8.270 nan 0.000 0.459 39 T N -2.664 111.872 114.554 -0.030 0.000 3.060 39 T HA 0.107 4.457 4.350 -0.000 0.000 0.249 39 T C 0.433 175.220 174.700 0.145 0.000 1.079 39 T CA -0.294 61.834 62.100 0.047 0.000 1.013 39 T CB -0.367 68.533 68.868 0.053 0.000 0.975 39 T HN 0.302 nan 8.240 nan 0.000 0.518 40 H N 1.164 120.229 119.070 -0.009 0.000 2.679 40 H HA 0.497 5.053 4.556 -0.000 0.000 0.369 40 H C 0.441 175.760 175.328 -0.015 0.000 1.178 40 H CA -0.639 55.401 56.048 -0.013 0.000 1.419 40 H CB 0.689 30.440 29.762 -0.017 0.000 1.458 40 H HN 0.372 nan 8.280 nan 0.000 0.605 41 A N 2.864 125.731 122.820 0.079 0.000 2.438 41 A HA 0.069 4.389 4.320 -0.000 0.000 0.280 41 A C -0.055 177.540 177.584 0.018 0.000 1.160 41 A CA -0.258 51.795 52.037 0.026 0.000 0.821 41 A CB -0.220 18.772 19.000 -0.013 0.000 1.101 41 A HN 0.753 nan 8.150 nan 0.000 0.515 42 E N 2.151 122.366 120.200 0.025 0.000 2.173 42 E HA 0.412 4.762 4.350 -0.000 0.000 0.249 42 E C -0.893 175.718 176.600 0.018 0.000 0.923 42 E CA -0.432 55.979 56.400 0.018 0.000 0.754 42 E CB 1.234 30.948 29.700 0.023 0.000 1.177 42 E HN 0.521 nan 8.360 nan 0.000 0.430 43 V N 0.574 120.495 119.914 0.013 0.000 2.604 43 V HA 0.456 4.576 4.120 -0.000 0.000 0.305 43 V C 0.114 176.229 176.094 0.036 0.000 1.043 43 V CA -1.225 61.091 62.300 0.027 0.000 0.888 43 V CB 1.718 33.562 31.823 0.034 0.000 0.995 43 V HN 0.412 nan 8.190 nan 0.000 0.429 44 N N 1.934 120.660 118.700 0.043 0.000 2.405 44 N HA 0.501 5.241 4.740 -0.000 0.000 0.269 44 N C 1.001 176.544 175.510 0.054 0.000 1.249 44 N CA -0.585 52.494 53.050 0.047 0.000 0.974 44 N CB 1.814 40.324 38.487 0.038 0.000 1.204 44 N HN 0.654 nan 8.380 nan 0.000 0.565 45 L N 0.183 121.437 121.223 0.051 0.000 2.156 45 L HA 0.034 4.374 4.340 -0.000 0.000 0.208 45 L C 2.279 179.167 176.870 0.030 0.000 1.095 45 L CA 0.839 55.708 54.840 0.049 0.000 0.770 45 L CB -0.666 41.419 42.059 0.043 0.000 0.914 45 L HN 0.646 nan 8.230 nan 0.000 0.439 46 G N -0.193 108.619 108.800 0.020 0.000 2.564 46 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 46 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 46 G C 1.783 176.675 174.900 -0.014 0.000 1.124 46 G CA 0.476 45.575 45.100 -0.001 0.000 0.764 46 G HN 0.299 nan 8.290 nan 0.000 0.550 47 R N -0.667 119.847 120.500 0.025 0.000 2.195 47 R HA 0.293 4.633 4.340 -0.000 0.000 0.197 47 R C 2.231 178.576 176.300 0.076 0.000 0.990 47 R CA -0.036 56.103 56.100 0.064 0.000 1.048 47 R CB 0.005 30.385 30.300 0.133 0.000 0.997 47 R HN 0.382 nan 8.270 nan 0.000 0.502 48 I N 0.713 121.322 120.570 0.065 0.000 2.546 48 I HA -0.133 4.037 4.170 -0.000 0.000 0.255 48 I C 1.974 178.111 176.117 0.033 0.000 1.163 48 I CA 0.911 62.255 61.300 0.072 0.000 1.457 48 I CB -0.040 38.007 38.000 0.078 0.000 1.092 48 I HN 0.156 nan 8.210 nan 0.000 0.434 49 E N 1.349 121.546 120.200 -0.006 0.000 2.158 49 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 49 E C 2.236 178.780 176.600 -0.092 0.000 0.982 49 E CA 1.082 57.462 56.400 -0.033 0.000 0.823 49 E CB -0.022 29.659 29.700 -0.032 0.000 0.766 49 E HN 0.230 nan 8.360 nan 0.000 0.468 50 R N -1.402 118.986 120.500 -0.188 0.000 2.093 50 R HA -0.017 4.323 4.340 -0.000 0.000 0.224 50 R C 1.151 177.168 176.300 -0.472 0.000 1.101 50 R CA 1.160 57.011 56.100 -0.414 0.000 0.979 50 R CB -0.005 29.881 30.300 -0.691 0.000 0.877 50 R HN 0.299 nan 8.270 nan 0.000 0.441 51 Y N -1.044 119.265 120.300 0.015 0.000 2.444 51 Y HA 0.419 4.969 4.550 -0.000 0.000 0.249 51 Y C 0.382 176.291 175.900 0.016 0.000 1.134 51 Y CA -0.533 57.575 58.100 0.013 0.000 1.261 51 Y CB 0.957 39.424 38.460 0.011 0.000 1.143 51 Y HN 0.035 nan 8.280 nan 0.000 0.523 52 A N 0.933 123.826 122.820 0.122 0.000 2.303 52 A HA 0.487 4.807 4.320 -0.000 0.000 0.317 52 A C -0.520 177.101 177.584 0.061 0.000 1.149 52 A CA -0.464 51.628 52.037 0.092 0.000 0.822 52 A CB 0.943 19.991 19.000 0.081 0.000 1.131 52 A HN 0.307 nan 8.150 nan 0.000 0.493 53 Q N 0.755 120.589 119.800 0.057 0.000 2.301 53 Q HA 0.333 4.673 4.340 -0.000 0.000 0.267 53 Q C -0.641 175.380 176.000 0.036 0.000 1.035 53 Q CA -0.548 55.280 55.803 0.042 0.000 0.856 53 Q CB 1.198 29.962 28.738 0.043 0.000 1.337 53 Q HN 0.808 nan 8.270 nan 0.000 0.450 54 E N 1.538 121.753 120.200 0.024 0.000 2.390 54 E HA -0.041 4.309 4.350 -0.000 0.000 0.261 54 E C -0.596 176.012 176.600 0.013 0.000 1.076 54 E CA 0.180 56.591 56.400 0.018 0.000 0.905 54 E CB 0.445 30.151 29.700 0.009 0.000 0.984 54 E HN 0.692 nan 8.360 nan 0.000 0.427 55 D N 1.110 121.515 120.400 0.009 0.000 3.076 55 D HA -0.192 4.448 4.640 -0.000 0.000 0.218 55 D C -0.327 175.976 176.300 0.004 0.000 1.156 55 D CA 1.180 55.176 54.000 -0.007 0.000 0.921 55 D CB -0.500 40.280 40.800 -0.033 0.000 1.113 55 D HN 0.526 nan 8.370 nan 0.000 0.418 56 E N 0.922 121.143 120.200 0.035 0.000 2.255 56 E HA 0.254 4.604 4.350 -0.000 0.000 0.256 56 E C -0.685 175.957 176.600 0.070 0.000 0.887 56 E CA -0.408 56.030 56.400 0.064 0.000 0.782 56 E CB 1.018 30.756 29.700 0.064 0.000 1.214 56 E HN -0.094 nan 8.360 nan 0.000 0.417 57 T N 2.078 116.684 114.554 0.085 0.000 2.888 57 T HA 0.134 4.484 4.350 -0.000 0.000 0.301 57 T C 0.315 175.073 174.700 0.096 0.000 1.001 57 T CA -0.483 61.678 62.100 0.101 0.000 1.147 57 T CB 0.798 69.746 68.868 0.133 0.000 0.931 57 T HN 0.197 nan 8.240 nan 0.000 0.541 58 V N 3.876 123.855 119.914 0.107 0.000 2.383 58 V HA 0.330 4.450 4.120 -0.000 0.000 0.275 58 V C 0.233 176.399 176.094 0.120 0.000 1.036 58 V CA -0.810 61.551 62.300 0.101 0.000 0.889 58 V CB 1.200 33.086 31.823 0.104 0.000 0.985 58 V HN 0.714 nan 8.190 nan 0.000 0.459 59 V N 5.913 125.886 119.914 0.099 0.000 2.384 59 V HA 0.421 4.541 4.120 -0.000 0.000 0.287 59 V C -0.153 175.980 176.094 0.065 0.000 1.020 59 V CA -0.393 61.979 62.300 0.121 0.000 0.850 59 V CB 2.022 33.951 31.823 0.177 0.000 0.987 59 V HN 0.662 nan 8.190 nan 0.000 0.436 60 V N 8.324 128.259 119.914 0.036 0.000 2.384 60 V HA 0.400 4.520 4.120 -0.000 0.000 0.287 60 V C -1.857 174.207 176.094 -0.049 0.000 1.020 60 V CA -1.490 60.798 62.300 -0.019 0.000 0.850 60 V CB 2.284 34.071 31.823 -0.062 0.000 0.987 60 V HN 0.776 nan 8.190 nan 0.000 0.436 61 P HA 0.312 nan 4.420 nan 0.000 0.220 61 P C 0.314 177.500 177.300 -0.191 0.000 1.778 61 P CA 0.493 63.531 63.100 -0.104 0.000 0.912 61 P CB 0.580 32.234 31.700 -0.077 0.000 1.861 62 G N -0.035 108.665 108.800 -0.168 0.000 2.586 62 G HA2 0.156 4.116 3.960 -0.000 0.000 0.105 62 G HA3 0.156 4.116 3.960 -0.000 0.000 0.105 62 G C -1.670 173.137 174.900 -0.154 0.000 1.129 62 G CA -0.465 44.545 45.100 -0.149 0.000 1.127 62 G HN 0.201 nan 8.290 nan 0.000 0.532 63 K N 0.044 120.377 120.400 -0.111 0.000 2.207 63 K HA 0.695 5.015 4.320 -0.000 0.000 0.255 63 K C -1.184 175.331 176.600 -0.142 0.000 0.941 63 K CA -0.547 55.646 56.287 -0.155 0.000 0.825 63 K CB 2.227 34.686 32.500 -0.069 0.000 1.119 63 K HN 0.249 nan 8.250 nan 0.000 0.430 64 V N 5.768 125.556 119.914 -0.210 0.000 2.394 64 V HA 0.352 4.472 4.120 -0.000 0.000 0.282 64 V C -0.029 176.093 176.094 0.047 0.000 1.031 64 V CA -0.737 61.524 62.300 -0.065 0.000 0.881 64 V CB 1.099 32.907 31.823 -0.026 0.000 0.982 64 V HN 0.676 nan 8.190 nan 0.000 0.451 65 L N 3.386 124.641 121.223 0.053 0.000 2.376 65 L HA 0.731 5.071 4.340 -0.000 0.000 0.267 65 L C 1.157 178.070 176.870 0.072 0.000 1.035 65 L CA -0.588 54.288 54.840 0.061 0.000 0.800 65 L CB 1.064 43.146 42.059 0.040 0.000 1.290 65 L HN 0.697 nan 8.230 nan 0.000 0.462 66 G N -0.258 108.578 108.800 0.060 0.000 4.291 66 G HA2 0.205 4.165 3.960 -0.000 0.000 0.304 66 G HA3 0.205 4.165 3.960 -0.000 0.000 0.304 66 G C -0.156 174.766 174.900 0.037 0.000 1.264 66 G CA 0.008 45.140 45.100 0.053 0.000 1.039 66 G HN 0.355 nan 8.290 nan 0.000 0.578 67 S N 0.081 115.801 115.700 0.034 0.000 2.480 67 S HA 0.751 5.220 4.470 -0.000 0.000 0.286 67 S C 0.587 175.200 174.600 0.022 0.000 1.180 67 S CA 0.701 58.916 58.200 0.025 0.000 1.075 67 S CB 0.789 64.002 63.200 0.022 0.000 0.996 67 S HN 1.665 nan 8.310 nan 0.000 0.487 68 G N 2.110 110.919 108.800 0.016 0.000 2.655 68 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.680 68 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.680 68 G C -1.151 173.754 174.900 0.010 0.000 1.302 68 G CA -0.478 44.628 45.100 0.010 0.000 0.872 68 G HN 1.263 nan 8.290 nan 0.000 0.540 69 V N -0.405 119.511 119.914 0.003 0.000 2.547 69 V HA 0.809 4.929 4.120 -0.000 0.000 0.299 69 V C 0.131 176.226 176.094 0.001 0.000 1.040 69 V CA -0.815 61.486 62.300 0.002 0.000 0.913 69 V CB 1.590 33.411 31.823 -0.003 0.000 0.992 69 V HN 1.207 nan 8.190 nan 0.000 0.449 70 L N 3.034 124.260 121.223 0.005 0.000 2.376 70 L HA 0.509 4.848 4.340 -0.000 0.000 0.275 70 L C 0.402 177.273 176.870 0.002 0.000 0.987 70 L CA 0.601 55.445 54.840 0.006 0.000 0.828 70 L CB 1.856 43.925 42.059 0.017 0.000 1.249 70 L HN 0.744 nan 8.230 nan 0.000 0.409 71 Q N 2.302 122.101 119.800 -0.001 0.000 2.322 71 Q HA 0.244 4.584 4.340 -0.000 0.000 0.250 71 Q C -0.203 175.796 176.000 -0.001 0.000 0.853 71 Q CA -0.035 55.767 55.803 -0.003 0.000 0.951 71 Q CB 0.910 29.644 28.738 -0.007 0.000 1.114 71 Q HN 0.545 nan 8.270 nan 0.000 0.523 72 K N 1.655 122.056 120.400 0.002 0.000 2.202 72 K HA 0.047 4.366 4.320 -0.000 0.000 0.264 72 K C -0.246 176.359 176.600 0.008 0.000 1.010 72 K CA -0.045 56.245 56.287 0.005 0.000 0.940 72 K CB 0.589 33.095 32.500 0.009 0.000 0.983 72 K HN -0.050 nan 8.250 nan 0.000 0.475 73 D N 3.111 123.515 120.400 0.008 0.000 2.741 73 D HA 0.063 4.703 4.640 -0.000 0.000 0.233 73 D C -0.664 175.645 176.300 0.015 0.000 1.160 73 D CA -0.216 53.789 54.000 0.008 0.000 1.003 73 D CB 0.117 40.919 40.800 0.003 0.000 1.064 73 D HN 0.251 nan 8.370 nan 0.000 0.503 74 V N -0.174 119.754 119.914 0.023 0.000 2.617 74 V HA 0.522 4.642 4.120 -0.000 0.000 0.298 74 V C 0.402 176.520 176.094 0.041 0.000 1.048 74 V CA -0.595 61.726 62.300 0.036 0.000 0.964 74 V CB 1.577 33.429 31.823 0.048 0.000 1.004 74 V HN 0.066 nan 8.190 nan 0.000 0.466 75 T N 4.203 118.789 114.554 0.053 0.000 2.832 75 T HA 0.503 4.853 4.350 -0.000 0.000 0.313 75 T C -0.060 174.701 174.700 0.102 0.000 1.035 75 T CA -0.199 61.937 62.100 0.060 0.000 0.950 75 T CB 0.668 69.569 68.868 0.056 0.000 0.984 75 T HN 0.671 nan 8.240 nan 0.000 0.486 76 V N 2.581 122.572 119.914 0.128 0.000 2.607 76 V HA 0.768 4.888 4.120 -0.000 0.000 0.289 76 V C 0.376 176.662 176.094 0.321 0.000 1.053 76 V CA -0.891 61.539 62.300 0.218 0.000 0.996 76 V CB 1.168 33.162 31.823 0.285 0.000 0.995 76 V HN 0.961 nan 8.190 nan 0.000 0.476 77 A N 3.263 126.258 122.820 0.291 0.000 2.353 77 A HA 0.953 5.273 4.320 -0.000 0.000 0.299 77 A C -0.280 177.365 177.584 0.101 0.000 1.089 77 A CA 0.040 52.244 52.037 0.277 0.000 0.736 77 A CB 1.501 20.632 19.000 0.219 0.000 1.195 77 A HN 1.488 nan 8.150 nan 0.000 0.447 78 A N 1.422 124.192 122.820 -0.084 0.000 2.552 78 A HA 0.729 5.049 4.320 -0.000 0.000 0.288 78 A C 0.558 177.974 177.584 -0.281 0.000 1.193 78 A CA 0.056 51.882 52.037 -0.352 0.000 0.713 78 A CB 0.037 18.550 19.000 -0.812 0.000 1.305 78 A HN 1.144 nan 8.150 nan 0.000 0.424 79 V N -0.239 119.519 119.914 -0.260 0.000 2.346 79 V HA 0.074 4.194 4.120 -0.000 0.000 0.244 79 V C 0.683 176.688 176.094 -0.148 0.000 1.037 79 V CA 2.449 64.655 62.300 -0.157 0.000 1.029 79 V CB -0.542 31.204 31.823 -0.128 0.000 0.663 79 V HN 0.885 nan 8.190 nan 0.000 0.454 80 D N -2.903 117.344 120.400 -0.255 0.000 2.602 80 D HA 0.562 5.202 4.640 -0.000 0.000 0.236 80 D C -1.561 174.525 176.300 -0.357 0.000 1.209 80 D CA -0.450 53.455 54.000 -0.158 0.000 0.831 80 D CB 1.989 42.763 40.800 -0.043 0.000 1.478 80 D HN -0.024 nan 8.370 nan 0.000 0.438 81 F N 0.484 120.441 119.950 0.011 0.000 2.576 81 F HA 0.439 4.966 4.527 -0.000 0.000 0.313 81 F C 0.438 176.245 175.800 0.013 0.000 1.078 81 F CA -0.913 57.095 58.000 0.013 0.000 0.921 81 F CB 2.066 41.073 39.000 0.011 0.000 1.232 81 F HN 0.215 nan 8.300 nan 0.000 0.459 82 S N 0.213 116.037 115.700 0.206 0.000 2.584 82 S HA 0.369 4.839 4.470 -0.000 0.000 0.273 82 S C 1.180 175.850 174.600 0.116 0.000 1.311 82 S CA -0.197 58.076 58.200 0.121 0.000 1.034 82 S CB 1.338 64.589 63.200 0.085 0.000 0.939 82 S HN 0.959 nan 8.310 nan 0.000 0.513 83 G N 1.221 110.065 108.800 0.074 0.000 2.499 83 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.221 83 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.221 83 G C 0.985 175.906 174.900 0.036 0.000 1.109 83 G CA 1.181 46.310 45.100 0.048 0.000 0.749 83 G HN 0.771 nan 8.290 nan 0.000 0.568 84 T N 0.573 115.153 114.554 0.043 0.000 3.044 84 T HA 0.343 4.693 4.350 -0.000 0.000 0.255 84 T C 2.755 177.479 174.700 0.040 0.000 1.073 84 T CA 0.760 62.880 62.100 0.033 0.000 1.125 84 T CB 0.064 68.951 68.868 0.031 0.000 0.908 84 T HN 0.333 nan 8.240 nan 0.000 0.480 85 A N 2.037 124.900 122.820 0.072 0.000 1.855 85 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 85 A C 2.163 179.775 177.584 0.047 0.000 1.191 85 A CA 1.805 53.901 52.037 0.099 0.000 0.613 85 A CB -0.692 18.427 19.000 0.199 0.000 0.829 85 A HN 0.528 nan 8.150 nan 0.000 0.442 86 E N -0.976 119.229 120.200 0.009 0.000 2.209 86 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 86 E C 1.852 178.400 176.600 -0.086 0.000 0.993 86 E CA 1.610 57.932 56.400 -0.130 0.000 0.819 86 E CB -0.138 29.469 29.700 -0.154 0.000 0.745 86 E HN 0.551 nan 8.360 nan 0.000 0.477 87 T N 0.127 114.660 114.554 -0.035 0.000 2.812 87 T HA -0.036 4.313 4.350 -0.000 0.000 0.264 87 T C 1.535 176.221 174.700 -0.023 0.000 1.042 87 T CA 1.022 63.106 62.100 -0.027 0.000 1.140 87 T CB 0.001 68.862 68.868 -0.010 0.000 0.870 87 T HN 0.117 nan 8.240 nan 0.000 0.445 88 K N 0.329 120.723 120.400 -0.009 0.000 2.365 88 K HA 0.168 4.488 4.320 -0.000 0.000 0.199 88 K C 1.862 178.458 176.600 -0.008 0.000 1.045 88 K CA 0.650 56.936 56.287 -0.002 0.000 0.962 88 K CB -0.011 32.497 32.500 0.013 0.000 0.759 88 K HN 0.368 nan 8.250 nan 0.000 0.469 89 I N 0.577 121.131 120.570 -0.026 0.000 2.556 89 I HA -0.143 4.026 4.170 -0.000 0.000 0.251 89 I C 1.070 177.156 176.117 -0.053 0.000 1.105 89 I CA 0.776 62.054 61.300 -0.036 0.000 1.436 89 I CB 0.027 37.989 38.000 -0.064 0.000 1.139 89 I HN -0.031 nan 8.210 nan 0.000 0.438 90 D N 0.592 120.948 120.400 -0.074 0.000 2.378 90 D HA -0.172 4.468 4.640 -0.000 0.000 0.222 90 D C 1.915 178.192 176.300 -0.040 0.000 0.980 90 D CA 0.708 54.669 54.000 -0.065 0.000 0.907 90 D CB -0.055 40.699 40.800 -0.078 0.000 0.899 90 D HN 0.369 nan 8.370 nan 0.000 0.527 91 Q N -0.092 119.690 119.800 -0.030 0.000 2.212 91 Q HA -0.021 4.319 4.340 -0.000 0.000 0.199 91 Q C 0.797 176.788 176.000 -0.015 0.000 0.950 91 Q CA 0.731 56.522 55.803 -0.020 0.000 0.863 91 Q CB 0.612 29.342 28.738 -0.015 0.000 0.944 91 Q HN 0.231 nan 8.270 nan 0.000 0.465 92 V N -4.186 115.719 119.914 -0.014 0.000 3.047 92 V HA 0.704 4.824 4.120 -0.000 0.000 0.374 92 V C 0.024 176.113 176.094 -0.008 0.000 1.399 92 V CA -0.026 62.268 62.300 -0.009 0.000 1.251 92 V CB 0.449 32.269 31.823 -0.004 0.000 1.228 92 V HN 0.252 nan 8.190 nan 0.000 0.589 93 G N 0.305 109.096 108.800 -0.015 0.000 2.512 93 G HA2 0.446 4.406 3.960 -0.000 0.000 0.181 93 G HA3 0.446 4.406 3.960 -0.000 0.000 0.181 93 G C -1.666 173.217 174.900 -0.029 0.000 1.173 93 G CA 0.095 45.188 45.100 -0.013 0.000 0.988 93 G HN 0.397 nan 8.290 nan 0.000 0.485 94 E N -0.356 119.825 120.200 -0.032 0.000 2.287 94 E HA 0.581 4.931 4.350 -0.000 0.000 0.274 94 E C -0.618 175.924 176.600 -0.096 0.000 0.896 94 E CA -0.694 55.670 56.400 -0.059 0.000 0.788 94 E CB 1.719 31.401 29.700 -0.031 0.000 1.244 94 E HN 0.943 nan 8.360 nan 0.000 0.408 95 A N 4.020 126.708 122.820 -0.220 0.000 2.316 95 A HA 0.494 4.814 4.320 -0.000 0.000 0.311 95 A C -0.690 176.681 177.584 -0.356 0.000 1.339 95 A CA -0.390 51.355 52.037 -0.487 0.000 0.960 95 A CB 0.570 19.036 19.000 -0.890 0.000 1.152 95 A HN 0.340 nan 8.150 nan 0.000 0.547 96 V N 3.183 123.040 119.914 -0.095 0.000 2.513 96 V HA 0.432 4.552 4.120 -0.000 0.000 0.299 96 V C 0.703 176.938 176.094 0.234 0.000 1.035 96 V CA -0.273 62.053 62.300 0.044 0.000 0.889 96 V CB 2.117 33.977 31.823 0.061 0.000 0.988 96 V HN 1.055 nan 8.190 nan 0.000 0.440 97 S N 4.482 120.288 115.700 0.177 0.000 2.564 97 S HA 0.204 4.674 4.470 -0.000 0.000 0.278 97 S C 0.842 175.485 174.600 0.072 0.000 1.333 97 S CA -0.404 57.911 58.200 0.191 0.000 1.048 97 S CB 0.929 64.191 63.200 0.104 0.000 0.900 97 S HN 0.570 nan 8.310 nan 0.000 0.505 98 L N 1.895 123.129 121.223 0.018 0.000 2.265 98 L HA -0.028 4.312 4.340 -0.000 0.000 0.215 98 L C 2.260 179.004 176.870 -0.211 0.000 1.117 98 L CA 1.716 56.496 54.840 -0.099 0.000 0.782 98 L CB -0.774 41.220 42.059 -0.108 0.000 0.914 98 L HN 0.873 nan 8.230 nan 0.000 0.441 99 E N -1.638 118.484 120.200 -0.130 0.000 2.358 99 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 99 E C 1.983 178.507 176.600 -0.128 0.000 1.010 99 E CA 0.587 56.903 56.400 -0.140 0.000 0.856 99 E CB 0.036 29.689 29.700 -0.079 0.000 0.795 99 E HN 0.632 nan 8.360 nan 0.000 0.504 100 Q N 0.203 119.949 119.800 -0.090 0.000 2.134 100 Q HA 0.063 4.403 4.340 -0.000 0.000 0.195 100 Q C 2.261 178.214 176.000 -0.078 0.000 0.958 100 Q CA 0.859 56.627 55.803 -0.059 0.000 0.840 100 Q CB -0.037 28.692 28.738 -0.015 0.000 0.918 100 Q HN 0.227 nan 8.270 nan 0.000 0.467 101 A N 0.805 123.569 122.820 -0.094 0.000 2.084 101 A HA -0.186 4.134 4.320 -0.000 0.000 0.221 101 A C 1.911 179.379 177.584 -0.193 0.000 1.161 101 A CA 1.144 53.141 52.037 -0.068 0.000 0.653 101 A CB -0.650 18.346 19.000 -0.008 0.000 0.802 101 A HN 0.328 nan 8.150 nan 0.000 0.457 102 I N -1.480 118.839 120.570 -0.418 0.000 2.406 102 I HA -0.149 4.021 4.170 -0.000 0.000 0.249 102 I C 2.462 178.494 176.117 -0.143 0.000 1.122 102 I CA 1.459 62.467 61.300 -0.486 0.000 1.431 102 I CB -0.128 37.551 38.000 -0.535 0.000 1.087 102 I HN 0.442 nan 8.210 nan 0.000 0.424 103 E N 0.773 120.916 120.200 -0.095 0.000 2.170 103 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 103 E C 1.494 178.104 176.600 0.016 0.000 0.981 103 E CA 0.645 57.027 56.400 -0.029 0.000 0.830 103 E CB 0.240 29.920 29.700 -0.033 0.000 0.775 103 E HN 0.365 nan 8.360 nan 0.000 0.470 104 N N 0.700 119.416 118.700 0.027 0.000 2.463 104 N HA -0.040 4.700 4.740 -0.000 0.000 0.181 104 N C -0.089 175.491 175.510 0.117 0.000 1.078 104 N CA 0.464 53.551 53.050 0.062 0.000 0.902 104 N CB 0.479 38.999 38.487 0.056 0.000 0.970 104 N HN -0.003 nan 8.380 nan 0.000 0.451 105 N N -0.521 118.288 118.700 0.181 0.000 2.732 105 N HA 0.121 4.861 4.740 -0.000 0.000 0.230 105 N C -2.430 173.327 175.510 0.412 0.000 1.487 105 N CA -1.013 52.201 53.050 0.273 0.000 0.765 105 N CB 0.901 39.598 38.487 0.350 0.000 1.384 105 N HN -0.080 nan 8.380 nan 0.000 0.530 106 P HA -0.043 nan 4.420 nan 0.000 0.222 106 P C 0.559 178.036 177.300 0.295 0.000 1.147 106 P CA 1.003 64.284 63.100 0.302 0.000 0.790 106 P CB 0.722 32.509 31.700 0.145 0.000 0.780 107 E N -0.204 120.102 120.200 0.176 0.000 2.216 107 E HA 0.167 4.517 4.350 -0.000 0.000 0.192 107 E C 1.239 177.804 176.600 -0.058 0.000 0.988 107 E CA 0.791 57.226 56.400 0.059 0.000 0.834 107 E CB -0.951 28.768 29.700 0.032 0.000 0.772 107 E HN 0.236 nan 8.360 nan 0.000 0.479 108 G N 1.373 110.129 108.800 -0.073 0.000 2.351 108 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.297 108 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.297 108 G C 0.024 174.719 174.900 -0.340 0.000 1.054 108 G CA 0.416 45.226 45.100 -0.484 0.000 1.123 108 G HN 0.345 nan 8.290 nan 0.000 0.512 109 S N 0.143 115.742 115.700 -0.168 0.000 2.621 109 S HA 0.707 5.177 4.470 -0.000 0.000 0.302 109 S C 0.534 175.077 174.600 -0.096 0.000 1.093 109 S CA -0.163 57.920 58.200 -0.195 0.000 1.017 109 S CB 1.309 64.414 63.200 -0.158 0.000 1.077 109 S HN 1.074 nan 8.310 nan 0.000 0.517 110 H N -1.621 117.412 119.070 -0.062 0.000 2.604 110 H HA -0.120 4.436 4.556 -0.000 0.000 0.321 110 H C -0.633 174.673 175.328 -0.037 0.000 1.132 110 H CA 0.834 56.859 56.048 -0.037 0.000 1.129 110 H CB -1.780 27.974 29.762 -0.013 0.000 1.526 110 H HN 0.584 nan 8.280 nan 0.000 0.415 111 V N 1.107 121.004 119.914 -0.027 0.000 2.577 111 V HA 0.494 4.614 4.120 -0.000 0.000 0.303 111 V C -0.087 175.976 176.094 -0.052 0.000 1.042 111 V CA -0.931 61.345 62.300 -0.039 0.000 0.872 111 V CB 2.326 34.078 31.823 -0.119 0.000 0.998 111 V HN 0.382 nan 8.190 nan 0.000 0.423 112 R N 4.741 125.237 120.500 -0.006 0.000 2.368 112 R HA 0.680 5.020 4.340 -0.000 0.000 0.302 112 R C -1.353 174.947 176.300 -0.001 0.000 1.002 112 R CA -0.281 55.817 56.100 -0.004 0.000 0.929 112 R CB 1.742 32.059 30.300 0.027 0.000 1.073 112 R HN 0.549 nan 8.270 nan 0.000 0.464 113 V N 6.424 126.325 119.914 -0.020 0.000 2.333 113 V HA 0.389 4.509 4.120 -0.000 0.000 0.274 113 V C -0.043 176.045 176.094 -0.009 0.000 1.028 113 V CA -0.674 61.617 62.300 -0.014 0.000 0.851 113 V CB 0.928 32.731 31.823 -0.033 0.000 1.000 113 V HN 0.586 nan 8.190 nan 0.000 0.456 114 I N 6.103 126.681 120.570 0.013 0.000 2.441 114 I HA 0.697 4.867 4.170 -0.000 0.000 0.295 114 I C 0.163 176.289 176.117 0.015 0.000 0.994 114 I CA -0.346 60.966 61.300 0.022 0.000 1.144 114 I CB 1.932 39.972 38.000 0.067 0.000 1.314 114 I HN 0.863 nan 8.210 nan 0.000 0.445 115 R N 0.000 120.505 120.500 0.009 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.106 56.100 0.009 0.000 0.921 115 R CB 0.000 30.299 30.300 -0.003 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535