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 3ccq_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 0.000 174.603 174.600 0.004 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 K N 1.554 121.960 120.400 0.011 0.000 2.527 2 K HA 0.168 4.488 4.320 -0.000 0.000 0.278 2 K C 1.099 177.704 176.600 0.007 0.000 0.981 2 K CA 0.109 56.404 56.287 0.012 0.000 1.009 2 K CB 0.684 33.200 32.500 0.026 0.000 0.895 2 K HN 0.689 nan 8.250 nan 0.000 0.493 3 T N 0.601 115.158 114.554 0.005 0.000 3.015 3 T HA -0.048 4.302 4.350 -0.000 0.000 0.250 3 T C 0.419 175.121 174.700 0.005 0.000 1.057 3 T CA 0.022 62.124 62.100 0.003 0.000 1.066 3 T CB 0.023 68.890 68.868 -0.001 0.000 0.959 3 T HN 0.493 nan 8.240 nan 0.000 0.488 4 N N 2.178 120.883 118.700 0.008 0.000 2.452 4 N HA 0.159 4.899 4.740 -0.000 0.000 0.266 4 N C -2.041 173.473 175.510 0.008 0.000 1.175 4 N CA -1.746 51.309 53.050 0.008 0.000 0.945 4 N CB 1.679 40.174 38.487 0.013 0.000 1.063 4 N HN 0.084 nan 8.380 nan 0.000 0.472 5 P HA -0.022 nan 4.420 nan 0.000 0.219 5 P C 0.884 178.184 177.300 0.000 0.000 1.150 5 P CA 1.202 64.304 63.100 0.002 0.000 0.814 5 P CB 0.353 32.054 31.700 0.001 0.000 0.787 6 R N -0.930 119.571 120.500 0.001 0.000 2.073 6 R HA -0.018 4.322 4.340 -0.000 0.000 0.229 6 R C 2.161 178.458 176.300 -0.004 0.000 1.120 6 R CA 0.840 56.939 56.100 -0.002 0.000 0.967 6 R CB -1.276 29.024 30.300 -0.000 0.000 0.862 6 R HN 0.170 nan 8.270 nan 0.000 0.436 7 L N 0.720 121.945 121.223 0.004 0.000 2.141 7 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 7 L C 2.303 179.175 176.870 0.004 0.000 1.094 7 L CA 1.675 56.520 54.840 0.007 0.000 0.763 7 L CB -0.467 41.608 42.059 0.028 0.000 0.908 7 L HN 0.010 nan 8.230 nan 0.000 0.437 8 S N -1.521 114.182 115.700 0.005 0.000 2.383 8 S HA -0.146 4.324 4.470 -0.000 0.000 0.227 8 S C 2.037 176.634 174.600 -0.005 0.000 1.026 8 S CA 1.499 59.702 58.200 0.004 0.000 0.981 8 S CB -0.247 62.956 63.200 0.005 0.000 0.818 8 S HN 0.664 nan 8.310 nan 0.000 0.472 9 S N 1.656 117.351 115.700 -0.010 0.000 2.357 9 S HA -0.011 4.459 4.470 -0.000 0.000 0.221 9 S C 1.732 176.315 174.600 -0.028 0.000 1.031 9 S CA 1.102 59.292 58.200 -0.017 0.000 0.982 9 S CB -0.647 62.542 63.200 -0.018 0.000 0.853 9 S HN 0.498 nan 8.310 nan 0.000 0.458 10 L N 2.450 123.654 121.223 -0.033 0.000 2.021 10 L HA -0.117 4.223 4.340 -0.000 0.000 0.215 10 L C 1.891 178.730 176.870 -0.051 0.000 1.074 10 L CA 1.713 56.521 54.840 -0.052 0.000 0.760 10 L CB -0.731 41.298 42.059 -0.050 0.000 0.889 10 L HN 0.309 nan 8.230 nan 0.000 0.433 11 I N -0.411 120.141 120.570 -0.029 0.000 2.226 11 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 11 I C 2.587 178.695 176.117 -0.014 0.000 1.100 11 I CA 1.223 62.513 61.300 -0.017 0.000 1.374 11 I CB -0.731 37.268 38.000 -0.002 0.000 1.057 11 I HN 0.405 nan 8.210 nan 0.000 0.413 12 A N 0.369 123.180 122.820 -0.015 0.000 1.972 12 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 12 A C 1.873 179.444 177.584 -0.022 0.000 1.169 12 A CA 1.944 53.974 52.037 -0.012 0.000 0.635 12 A CB -0.461 18.533 19.000 -0.011 0.000 0.810 12 A HN 0.359 nan 8.150 nan 0.000 0.446 13 D N -0.188 120.186 120.400 -0.042 0.000 2.162 13 D HA -0.016 4.624 4.640 -0.000 0.000 0.203 13 D C 1.853 178.102 176.300 -0.086 0.000 0.967 13 D CA 0.672 54.632 54.000 -0.067 0.000 0.840 13 D CB -0.282 40.464 40.800 -0.091 0.000 0.972 13 D HN 0.426 nan 8.370 nan 0.000 0.482 14 L N 0.569 121.744 121.223 -0.081 0.000 2.191 14 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 14 L C 2.259 179.157 176.870 0.047 0.000 1.103 14 L CA 1.082 55.890 54.840 -0.053 0.000 0.769 14 L CB -0.067 41.992 42.059 -0.000 0.000 0.908 14 L HN -0.042 nan 8.230 nan 0.000 0.438 15 K N -1.009 119.408 120.400 0.028 0.000 2.021 15 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 15 K C 2.368 178.993 176.600 0.042 0.000 1.047 15 K CA 1.321 57.634 56.287 0.044 0.000 0.943 15 K CB -0.263 32.252 32.500 0.026 0.000 0.725 15 K HN 0.051 nan 8.250 nan 0.000 0.439 16 S N 0.743 116.454 115.700 0.017 0.000 2.402 16 S HA -0.200 4.270 4.470 -0.000 0.000 0.233 16 S C 1.973 176.592 174.600 0.031 0.000 1.030 16 S CA 1.409 59.618 58.200 0.014 0.000 1.003 16 S CB -0.180 63.017 63.200 -0.005 0.000 0.813 16 S HN 0.381 nan 8.310 nan 0.000 0.477 17 A N 1.036 123.877 122.820 0.036 0.000 1.874 17 A HA 0.374 4.694 4.320 -0.000 0.000 0.214 17 A C 2.469 180.161 177.584 0.180 0.000 1.189 17 A CA 1.498 53.588 52.037 0.089 0.000 0.615 17 A CB -1.355 17.654 19.000 0.016 0.000 0.830 17 A HN 0.736 nan 8.150 nan 0.000 0.443 18 A N -0.115 122.824 122.820 0.198 0.000 1.978 18 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 18 A C 2.255 179.893 177.584 0.091 0.000 1.170 18 A CA 1.718 53.856 52.037 0.167 0.000 0.636 18 A CB -0.356 18.731 19.000 0.145 0.000 0.810 18 A HN 0.577 nan 8.150 nan 0.000 0.448 19 R N -0.774 119.769 120.500 0.071 0.000 2.048 19 R HA 0.043 4.383 4.340 -0.000 0.000 0.224 19 R C 2.608 178.934 176.300 0.043 0.000 1.163 19 R CA 1.264 57.391 56.100 0.046 0.000 0.956 19 R CB -0.511 29.809 30.300 0.034 0.000 0.849 19 R HN 0.444 nan 8.270 nan 0.000 0.435 20 S N 0.893 116.619 115.700 0.045 0.000 2.380 20 S HA -0.093 4.377 4.470 -0.000 0.000 0.217 20 S C 1.214 175.842 174.600 0.047 0.000 1.036 20 S CA 1.165 59.388 58.200 0.039 0.000 1.050 20 S CB -0.224 62.996 63.200 0.033 0.000 1.016 20 S HN 0.206 nan 8.310 nan 0.000 0.419 21 S N 0.328 116.069 115.700 0.068 0.000 2.625 21 S HA 0.383 4.853 4.470 -0.000 0.000 0.258 21 S C 1.494 176.134 174.600 0.067 0.000 1.256 21 S CA -0.041 58.205 58.200 0.076 0.000 0.983 21 S CB 0.100 63.368 63.200 0.114 0.000 1.032 21 S HN 0.561 nan 8.310 nan 0.000 0.572 22 G N -0.246 108.588 108.800 0.056 0.000 3.026 22 G HA2 0.333 4.293 3.960 -0.000 0.000 0.208 22 G HA3 0.333 4.293 3.960 -0.000 0.000 0.208 22 G C 0.569 175.472 174.900 0.004 0.000 1.169 22 G CA -0.061 45.054 45.100 0.024 0.000 0.788 22 G HN 0.780 nan 8.290 nan 0.000 0.533 23 G N -0.363 108.464 108.800 0.044 0.000 2.305 23 G HA2 0.417 4.377 3.960 -0.000 0.000 0.243 23 G HA3 0.417 4.377 3.960 -0.000 0.000 0.243 23 G C 0.797 175.659 174.900 -0.063 0.000 1.288 23 G CA 0.386 45.465 45.100 -0.035 0.000 0.901 23 G HN 0.403 nan 8.290 nan 0.000 0.516 24 A N 1.820 124.540 122.820 -0.168 0.000 2.211 24 A HA 0.276 4.596 4.320 -0.000 0.000 0.208 24 A C 2.213 179.706 177.584 -0.152 0.000 1.250 24 A CA 1.085 53.051 52.037 -0.117 0.000 0.935 24 A CB 0.089 19.024 19.000 -0.108 0.000 0.982 24 A HN 1.235 nan 8.150 nan 0.000 0.490 25 V N -4.012 115.712 119.914 -0.316 0.000 2.535 25 V HA -0.109 4.011 4.120 -0.000 0.000 0.246 25 V C 2.064 178.077 176.094 -0.136 0.000 1.045 25 V CA 1.126 63.232 62.300 -0.323 0.000 1.058 25 V CB -1.519 29.963 31.823 -0.568 0.000 0.689 25 V HN 0.660 nan 8.190 nan 0.000 0.461 26 W N 1.686 122.976 121.300 -0.016 0.000 2.374 26 W HA 0.104 4.764 4.660 -0.000 0.000 0.288 26 W C 2.550 179.057 176.519 -0.020 0.000 1.218 26 W CA 0.469 57.804 57.345 -0.017 0.000 1.245 26 W CB -0.459 28.994 29.460 -0.011 0.000 1.126 26 W HN 0.370 nan 8.180 nan 0.000 0.545 27 G N -0.491 108.418 108.800 0.181 0.000 2.464 27 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 27 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 27 G C 0.847 175.781 174.900 0.057 0.000 1.138 27 G CA 1.160 46.319 45.100 0.099 0.000 0.793 27 G HN 0.184 nan 8.290 nan 0.000 0.539 28 D N -0.350 120.072 120.400 0.036 0.000 2.162 28 D HA -0.040 4.600 4.640 -0.000 0.000 0.203 28 D C 2.576 178.887 176.300 0.019 0.000 0.967 28 D CA 0.417 54.421 54.000 0.007 0.000 0.840 28 D CB 0.188 40.970 40.800 -0.030 0.000 0.972 28 D HN 0.109 nan 8.370 nan 0.000 0.482 29 V N 0.487 120.436 119.914 0.060 0.000 2.379 29 V HA -0.109 4.011 4.120 -0.000 0.000 0.245 29 V C 2.449 178.558 176.094 0.024 0.000 1.044 29 V CA 1.503 63.836 62.300 0.056 0.000 1.036 29 V CB -0.627 31.290 31.823 0.156 0.000 0.664 29 V HN 0.268 nan 8.190 nan 0.000 0.453 30 A N -0.114 122.738 122.820 0.054 0.000 1.908 30 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 30 A C 2.155 179.746 177.584 0.012 0.000 1.181 30 A CA 2.046 54.100 52.037 0.028 0.000 0.627 30 A CB -0.474 18.553 19.000 0.046 0.000 0.818 30 A HN 0.625 nan 8.150 nan 0.000 0.445 31 E N -1.128 119.082 120.200 0.017 0.000 2.110 31 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 31 E C 2.277 178.884 176.600 0.011 0.000 0.988 31 E CA 1.203 57.611 56.400 0.015 0.000 0.804 31 E CB -0.111 29.597 29.700 0.013 0.000 0.745 31 E HN 0.457 nan 8.360 nan 0.000 0.458 32 R N 1.283 121.777 120.500 -0.011 0.000 2.115 32 R HA -0.047 4.293 4.340 -0.000 0.000 0.226 32 R C 1.935 178.190 176.300 -0.074 0.000 1.100 32 R CA 1.109 57.194 56.100 -0.026 0.000 0.980 32 R CB -0.499 29.769 30.300 -0.054 0.000 0.875 32 R HN 0.174 nan 8.270 nan 0.000 0.445 33 L N 0.177 121.317 121.223 -0.138 0.000 2.156 33 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 33 L C 1.941 178.874 176.870 0.105 0.000 1.095 33 L CA 1.349 56.064 54.840 -0.209 0.000 0.770 33 L CB -0.391 41.573 42.059 -0.159 0.000 0.914 33 L HN 0.279 nan 8.230 nan 0.000 0.439 34 E N 0.100 120.343 120.200 0.072 0.000 2.409 34 E HA -0.072 4.278 4.350 -0.000 0.000 0.198 34 E C 0.503 177.166 176.600 0.105 0.000 1.024 34 E CA 0.424 56.873 56.400 0.082 0.000 0.861 34 E CB 0.214 29.940 29.700 0.044 0.000 0.788 34 E HN 0.430 nan 8.360 nan 0.000 0.521 35 K N 1.035 121.526 120.400 0.151 0.000 2.102 35 K HA 0.204 4.524 4.320 -0.000 0.000 0.244 35 K C -2.508 174.152 176.600 0.099 0.000 1.021 35 K CA -1.984 54.376 56.287 0.121 0.000 0.913 35 K CB 0.221 32.789 32.500 0.114 0.000 1.062 35 K HN -0.229 nan 8.250 nan 0.000 0.485 36 P HA -0.018 nan 4.420 nan 0.000 0.265 36 P C 0.003 177.117 177.300 -0.310 0.000 1.187 36 P CA 0.394 63.431 63.100 -0.104 0.000 0.766 36 P CB 0.483 32.148 31.700 -0.060 0.000 0.820 37 R N 2.728 122.959 120.500 -0.449 0.000 2.117 37 R HA -0.236 4.103 4.340 -0.000 0.000 0.243 37 R C 2.261 178.343 176.300 -0.364 0.000 1.143 37 R CA 1.868 57.557 56.100 -0.685 0.000 0.968 37 R CB -0.337 29.754 30.300 -0.348 0.000 0.863 37 R HN 0.562 nan 8.270 nan 0.000 0.444 38 R N 0.137 120.529 120.500 -0.181 0.000 2.159 38 R HA -0.088 4.252 4.340 -0.000 0.000 0.237 38 R C 1.905 178.185 176.300 -0.033 0.000 1.131 38 R CA 1.847 57.898 56.100 -0.081 0.000 0.982 38 R CB -0.855 29.414 30.300 -0.052 0.000 0.868 38 R HN 0.228 nan 8.270 nan 0.000 0.453 39 T N -2.311 112.231 114.554 -0.020 0.000 3.067 39 T HA -0.013 4.337 4.350 -0.000 0.000 0.261 39 T C 0.630 175.421 174.700 0.151 0.000 1.110 39 T CA -0.005 62.130 62.100 0.058 0.000 1.113 39 T CB -0.478 68.433 68.868 0.072 0.000 0.917 39 T HN 0.379 nan 8.240 nan 0.000 0.499 40 H N 1.268 120.331 119.070 -0.011 0.000 2.836 40 H HA 0.469 5.025 4.556 -0.000 0.000 0.368 40 H C 0.537 175.855 175.328 -0.017 0.000 1.164 40 H CA -0.518 55.521 56.048 -0.015 0.000 1.425 40 H CB 0.518 30.269 29.762 -0.018 0.000 1.414 40 H HN 0.428 nan 8.280 nan 0.000 0.614 41 A N 2.098 124.970 122.820 0.087 0.000 2.363 41 A HA 0.176 4.496 4.320 -0.000 0.000 0.270 41 A C -0.168 177.431 177.584 0.025 0.000 1.121 41 A CA -0.524 51.533 52.037 0.034 0.000 0.800 41 A CB 0.203 19.202 19.000 -0.001 0.000 1.052 41 A HN 0.806 nan 8.150 nan 0.000 0.493 42 E N 1.775 121.988 120.200 0.021 0.000 2.489 42 E HA 0.414 4.764 4.350 -0.000 0.000 0.232 42 E C -1.267 175.343 176.600 0.016 0.000 0.990 42 E CA -0.338 56.071 56.400 0.015 0.000 0.768 42 E CB 1.503 31.214 29.700 0.019 0.000 1.270 42 E HN 0.412 nan 8.360 nan 0.000 0.423 43 V N 2.282 122.203 119.914 0.012 0.000 2.483 43 V HA 0.332 4.452 4.120 -0.000 0.000 0.295 43 V C 0.340 176.456 176.094 0.037 0.000 1.035 43 V CA -1.106 61.209 62.300 0.026 0.000 0.896 43 V CB 1.419 33.258 31.823 0.026 0.000 0.986 43 V HN 0.528 nan 8.190 nan 0.000 0.447 44 N N 2.188 120.915 118.700 0.046 0.000 2.447 44 N HA 0.475 5.215 4.740 -0.000 0.000 0.271 44 N C 1.053 176.600 175.510 0.062 0.000 1.226 44 N CA -0.644 52.437 53.050 0.052 0.000 0.980 44 N CB 1.783 40.296 38.487 0.044 0.000 1.206 44 N HN 0.509 nan 8.380 nan 0.000 0.558 45 L N 0.376 121.635 121.223 0.061 0.000 2.141 45 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 45 L C 2.307 179.206 176.870 0.048 0.000 1.094 45 L CA 1.116 55.992 54.840 0.061 0.000 0.763 45 L CB -0.734 41.357 42.059 0.054 0.000 0.908 45 L HN 0.669 nan 8.230 nan 0.000 0.437 46 G N -0.166 108.657 108.800 0.038 0.000 2.475 46 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 46 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 46 G C 1.808 176.726 174.900 0.029 0.000 1.125 46 G CA 0.604 45.719 45.100 0.024 0.000 0.755 46 G HN 0.276 nan 8.290 nan 0.000 0.565 47 R N -0.247 120.293 120.500 0.068 0.000 2.093 47 R HA 0.169 4.509 4.340 -0.000 0.000 0.224 47 R C 2.503 178.894 176.300 0.151 0.000 1.101 47 R CA 0.495 56.672 56.100 0.130 0.000 0.979 47 R CB -0.186 30.206 30.300 0.153 0.000 0.877 47 R HN 0.425 nan 8.270 nan 0.000 0.441 48 I N 0.625 121.259 120.570 0.107 0.000 2.252 48 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 48 I C 2.283 178.441 176.117 0.068 0.000 1.102 48 I CA 1.163 62.526 61.300 0.105 0.000 1.385 48 I CB -0.259 37.797 38.000 0.093 0.000 1.064 48 I HN 0.187 nan 8.210 nan 0.000 0.414 49 E N 1.587 121.806 120.200 0.031 0.000 2.110 49 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 49 E C 2.251 178.816 176.600 -0.058 0.000 0.988 49 E CA 1.419 57.816 56.400 -0.004 0.000 0.804 49 E CB -0.175 29.519 29.700 -0.010 0.000 0.745 49 E HN 0.252 nan 8.360 nan 0.000 0.458 50 R N -1.484 118.942 120.500 -0.124 0.000 2.090 50 R HA -0.076 4.264 4.340 -0.000 0.000 0.228 50 R C 1.164 177.184 176.300 -0.467 0.000 1.110 50 R CA 1.397 57.286 56.100 -0.352 0.000 0.973 50 R CB -0.060 29.909 30.300 -0.552 0.000 0.869 50 R HN 0.333 nan 8.270 nan 0.000 0.440 51 Y N -1.149 119.160 120.300 0.014 0.000 2.445 51 Y HA 0.421 4.971 4.550 -0.000 0.000 0.247 51 Y C 0.554 176.463 175.900 0.015 0.000 1.129 51 Y CA -0.340 57.768 58.100 0.012 0.000 1.251 51 Y CB 0.810 39.276 38.460 0.010 0.000 1.176 51 Y HN 0.048 nan 8.280 nan 0.000 0.522 52 A N 1.279 124.177 122.820 0.131 0.000 2.279 52 A HA 0.630 4.950 4.320 -0.000 0.000 0.303 52 A C -0.273 177.347 177.584 0.061 0.000 1.108 52 A CA -0.431 51.662 52.037 0.094 0.000 0.830 52 A CB 0.517 19.567 19.000 0.083 0.000 1.106 52 A HN 0.368 nan 8.150 nan 0.000 0.493 53 Q N 0.529 120.363 119.800 0.055 0.000 2.389 53 Q HA 0.538 4.878 4.340 -0.000 0.000 0.277 53 Q C -1.099 174.923 176.000 0.037 0.000 1.082 53 Q CA -0.810 55.017 55.803 0.040 0.000 0.810 53 Q CB 1.382 30.145 28.738 0.041 0.000 1.374 53 Q HN 0.683 nan 8.270 nan 0.000 0.422 54 E N 1.337 121.552 120.200 0.026 0.000 2.436 54 E HA -0.070 4.280 4.350 -0.000 0.000 0.262 54 E C -0.609 176.002 176.600 0.018 0.000 1.063 54 E CA 0.437 56.849 56.400 0.020 0.000 0.944 54 E CB 0.207 29.914 29.700 0.011 0.000 0.950 54 E HN 0.663 nan 8.360 nan 0.000 0.444 55 D N 1.822 122.228 120.400 0.011 0.000 2.723 55 D HA -0.200 4.440 4.640 -0.000 0.000 0.236 55 D C -0.457 175.851 176.300 0.012 0.000 1.138 55 D CA 1.209 55.206 54.000 -0.005 0.000 0.676 55 D CB -0.731 40.051 40.800 -0.030 0.000 1.069 55 D HN 0.538 nan 8.370 nan 0.000 0.430 56 E N 0.335 120.560 120.200 0.042 0.000 2.499 56 E HA 0.113 4.463 4.350 -0.000 0.000 0.327 56 E C -0.924 175.719 176.600 0.072 0.000 0.929 56 E CA -0.327 56.117 56.400 0.073 0.000 0.788 56 E CB 0.836 30.581 29.700 0.075 0.000 1.452 56 E HN -0.111 nan 8.360 nan 0.000 0.387 57 T N 2.278 116.883 114.554 0.084 0.000 2.908 57 T HA 0.054 4.404 4.350 -0.000 0.000 0.301 57 T C 0.174 174.929 174.700 0.091 0.000 1.019 57 T CA 0.064 62.222 62.100 0.097 0.000 1.152 57 T CB 0.561 69.506 68.868 0.128 0.000 0.966 57 T HN 0.189 nan 8.240 nan 0.000 0.540 58 V N 5.055 125.029 119.914 0.101 0.000 2.385 58 V HA 0.239 4.359 4.120 -0.000 0.000 0.269 58 V C 0.308 176.467 176.094 0.108 0.000 1.043 58 V CA -0.601 61.754 62.300 0.093 0.000 0.906 58 V CB 1.288 33.170 31.823 0.099 0.000 0.995 58 V HN 0.639 nan 8.190 nan 0.000 0.467 59 V N 6.483 126.448 119.914 0.085 0.000 2.347 59 V HA 0.349 4.469 4.120 -0.000 0.000 0.280 59 V C -0.087 176.038 176.094 0.052 0.000 1.021 59 V CA -0.344 62.018 62.300 0.103 0.000 0.847 59 V CB 1.905 33.807 31.823 0.132 0.000 0.990 59 V HN 0.646 nan 8.190 nan 0.000 0.444 60 V N 8.583 128.513 119.914 0.027 0.000 2.328 60 V HA 0.348 4.468 4.120 -0.000 0.000 0.278 60 V C -1.781 174.284 176.094 -0.048 0.000 1.021 60 V CA -1.542 60.744 62.300 -0.022 0.000 0.838 60 V CB 1.855 33.641 31.823 -0.062 0.000 0.999 60 V HN 0.756 nan 8.190 nan 0.000 0.447 61 P HA 0.291 nan 4.420 nan 0.000 0.225 61 P C 0.404 177.617 177.300 -0.145 0.000 1.768 61 P CA 0.623 63.670 63.100 -0.088 0.000 0.943 61 P CB 0.579 32.234 31.700 -0.074 0.000 1.936 62 G N 0.200 108.923 108.800 -0.129 0.000 2.593 62 G HA2 0.150 4.110 3.960 -0.000 0.000 0.103 62 G HA3 0.150 4.110 3.960 -0.000 0.000 0.103 62 G C -1.673 173.153 174.900 -0.123 0.000 1.103 62 G CA -0.443 44.597 45.100 -0.100 0.000 1.109 62 G HN 0.233 nan 8.290 nan 0.000 0.516 63 K N 0.162 120.505 120.400 -0.095 0.000 2.378 63 K HA 0.677 4.997 4.320 -0.000 0.000 0.252 63 K C -1.033 175.492 176.600 -0.125 0.000 0.931 63 K CA -0.562 55.640 56.287 -0.142 0.000 0.794 63 K CB 2.366 34.827 32.500 -0.065 0.000 1.181 63 K HN 0.310 nan 8.250 nan 0.000 0.425 64 V N 5.262 125.062 119.914 -0.190 0.000 2.481 64 V HA 0.422 4.542 4.120 -0.000 0.000 0.286 64 V C -0.017 176.104 176.094 0.046 0.000 1.042 64 V CA -0.741 61.529 62.300 -0.050 0.000 0.928 64 V CB 1.122 32.948 31.823 0.005 0.000 0.986 64 V HN 0.655 nan 8.190 nan 0.000 0.462 65 L N 2.553 123.812 121.223 0.060 0.000 2.303 65 L HA 0.617 4.957 4.340 -0.000 0.000 0.266 65 L C 1.452 178.365 176.870 0.072 0.000 1.011 65 L CA -0.630 54.249 54.840 0.065 0.000 0.818 65 L CB 1.579 43.663 42.059 0.042 0.000 1.326 65 L HN 0.717 nan 8.230 nan 0.000 0.435 66 G N -0.153 108.685 108.800 0.063 0.000 2.956 66 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.207 66 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.207 66 G C 0.541 175.465 174.900 0.040 0.000 1.162 66 G CA 0.001 45.133 45.100 0.053 0.000 0.796 66 G HN 0.411 nan 8.290 nan 0.000 0.527 67 S N -0.004 115.719 115.700 0.038 0.000 2.564 67 S HA 0.545 5.015 4.470 -0.000 0.000 0.278 67 S C 0.881 175.499 174.600 0.029 0.000 1.333 67 S CA 0.668 58.886 58.200 0.030 0.000 1.048 67 S CB 0.665 63.882 63.200 0.028 0.000 0.900 67 S HN 1.289 nan 8.310 nan 0.000 0.505 68 G N 1.592 110.406 108.800 0.022 0.000 2.660 68 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.215 68 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.215 68 G C -1.201 173.709 174.900 0.017 0.000 1.345 68 G CA -0.460 44.651 45.100 0.018 0.000 0.877 68 G HN 1.126 nan 8.290 nan 0.000 0.549 69 V N -0.203 119.718 119.914 0.012 0.000 2.638 69 V HA 0.708 4.828 4.120 -0.000 0.000 0.306 69 V C -0.219 175.881 176.094 0.010 0.000 1.052 69 V CA -0.627 61.679 62.300 0.010 0.000 0.885 69 V CB 1.575 33.400 31.823 0.004 0.000 0.999 69 V HN 1.211 nan 8.190 nan 0.000 0.424 70 L N 3.861 125.092 121.223 0.013 0.000 2.305 70 L HA 0.538 4.878 4.340 -0.000 0.000 0.284 70 L C 0.642 177.516 176.870 0.008 0.000 1.013 70 L CA 0.701 55.550 54.840 0.014 0.000 0.819 70 L CB 1.695 43.769 42.059 0.025 0.000 1.227 70 L HN 0.749 nan 8.230 nan 0.000 0.417 71 Q N 2.559 122.361 119.800 0.004 0.000 2.423 71 Q HA 0.212 4.552 4.340 -0.000 0.000 0.231 71 Q C -0.183 175.819 176.000 0.002 0.000 0.894 71 Q CA 0.014 55.817 55.803 0.001 0.000 0.938 71 Q CB 0.552 29.288 28.738 -0.003 0.000 1.079 71 Q HN 0.556 nan 8.270 nan 0.000 0.552 72 K N 2.177 122.580 120.400 0.005 0.000 2.448 72 K HA -0.032 4.288 4.320 -0.000 0.000 0.278 72 K C -0.356 176.251 176.600 0.011 0.000 1.009 72 K CA 0.089 56.381 56.287 0.008 0.000 0.995 72 K CB 0.348 32.856 32.500 0.013 0.000 0.917 72 K HN -0.074 nan 8.250 nan 0.000 0.481 73 D N 3.534 123.939 120.400 0.009 0.000 2.608 73 D HA 0.071 4.711 4.640 -0.000 0.000 0.224 73 D C -0.714 175.595 176.300 0.015 0.000 1.123 73 D CA -0.438 53.566 54.000 0.008 0.000 1.030 73 D CB -0.220 40.582 40.800 0.004 0.000 1.093 73 D HN 0.257 nan 8.370 nan 0.000 0.497 74 V N -0.368 119.560 119.914 0.023 0.000 2.667 74 V HA 0.638 4.758 4.120 -0.000 0.000 0.308 74 V C 0.467 176.585 176.094 0.041 0.000 1.048 74 V CA -0.814 61.508 62.300 0.035 0.000 0.928 74 V CB 1.739 33.590 31.823 0.047 0.000 1.004 74 V HN 0.105 nan 8.190 nan 0.000 0.444 75 T N 3.409 117.994 114.554 0.052 0.000 2.733 75 T HA 0.537 4.887 4.350 -0.000 0.000 0.294 75 T C -0.240 174.521 174.700 0.102 0.000 0.956 75 T CA -0.110 62.027 62.100 0.062 0.000 0.987 75 T CB 0.951 69.855 68.868 0.060 0.000 0.920 75 T HN 0.671 nan 8.240 nan 0.000 0.470 76 V N 3.470 123.463 119.914 0.131 0.000 2.370 76 V HA 0.697 4.817 4.120 -0.000 0.000 0.283 76 V C 0.277 176.567 176.094 0.326 0.000 1.023 76 V CA -0.983 61.449 62.300 0.220 0.000 0.857 76 V CB 1.128 33.123 31.823 0.287 0.000 0.985 76 V HN 1.003 nan 8.190 nan 0.000 0.443 77 A N 4.319 127.294 122.820 0.257 0.000 2.288 77 A HA 0.982 5.302 4.320 -0.000 0.000 0.320 77 A C -0.010 177.644 177.584 0.117 0.000 1.217 77 A CA -0.001 52.184 52.037 0.248 0.000 0.840 77 A CB 1.227 20.351 19.000 0.206 0.000 1.179 77 A HN 1.452 nan 8.150 nan 0.000 0.504 78 A N 1.544 124.351 122.820 -0.021 0.000 2.599 78 A HA 0.597 4.917 4.320 -0.000 0.000 0.290 78 A C 0.544 177.966 177.584 -0.269 0.000 1.101 78 A CA -0.030 51.833 52.037 -0.289 0.000 0.674 78 A CB 0.061 18.647 19.000 -0.689 0.000 1.277 78 A HN 1.185 nan 8.150 nan 0.000 0.419 79 V N 0.044 119.821 119.914 -0.227 0.000 2.490 79 V HA 0.053 4.173 4.120 -0.000 0.000 0.250 79 V C 0.634 176.640 176.094 -0.147 0.000 1.061 79 V CA 2.496 64.711 62.300 -0.142 0.000 1.064 79 V CB -0.796 30.963 31.823 -0.107 0.000 0.670 79 V HN 0.888 nan 8.190 nan 0.000 0.461 80 D N -2.690 117.530 120.400 -0.300 0.000 2.728 80 D HA 0.395 5.035 4.640 -0.000 0.000 0.249 80 D C -1.748 174.302 176.300 -0.418 0.000 1.225 80 D CA -0.560 53.317 54.000 -0.205 0.000 0.748 80 D CB 1.383 42.155 40.800 -0.047 0.000 1.326 80 D HN -0.058 nan 8.370 nan 0.000 0.426 81 F N 0.651 120.611 119.950 0.016 0.000 2.563 81 F HA 0.500 5.027 4.527 -0.000 0.000 0.316 81 F C 1.024 176.833 175.800 0.015 0.000 1.076 81 F CA -0.803 57.207 58.000 0.017 0.000 0.921 81 F CB 1.884 40.894 39.000 0.016 0.000 1.209 81 F HN 0.188 nan 8.300 nan 0.000 0.462 82 S N 0.339 116.155 115.700 0.193 0.000 2.608 82 S HA 0.362 4.832 4.470 -0.000 0.000 0.261 82 S C 1.281 175.950 174.600 0.114 0.000 1.314 82 S CA -0.226 58.044 58.200 0.117 0.000 0.992 82 S CB 1.020 64.269 63.200 0.081 0.000 0.935 82 S HN 0.934 nan 8.310 nan 0.000 0.564 83 G N 0.600 109.443 108.800 0.072 0.000 2.476 83 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 83 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 83 G C 1.270 176.195 174.900 0.041 0.000 1.164 83 G CA 1.362 46.492 45.100 0.049 0.000 0.768 83 G HN 0.739 nan 8.290 nan 0.000 0.560 84 T N 1.520 116.100 114.554 0.043 0.000 2.777 84 T HA 0.070 4.420 4.350 -0.000 0.000 0.266 84 T C 2.816 177.543 174.700 0.044 0.000 1.040 84 T CA 1.485 63.606 62.100 0.035 0.000 1.141 84 T CB -0.405 68.483 68.868 0.034 0.000 0.868 84 T HN 0.401 nan 8.240 nan 0.000 0.444 85 A N 1.635 124.502 122.820 0.079 0.000 1.849 85 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 85 A C 2.179 179.802 177.584 0.066 0.000 1.202 85 A CA 2.254 54.359 52.037 0.114 0.000 0.629 85 A CB -0.938 18.188 19.000 0.210 0.000 0.834 85 A HN 0.605 nan 8.150 nan 0.000 0.447 86 E N -1.202 119.017 120.200 0.032 0.000 2.097 86 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 86 E C 2.014 178.544 176.600 -0.117 0.000 1.000 86 E CA 1.880 58.179 56.400 -0.169 0.000 0.804 86 E CB -0.246 29.354 29.700 -0.168 0.000 0.740 86 E HN 0.570 nan 8.360 nan 0.000 0.454 87 T N 0.350 114.875 114.554 -0.048 0.000 2.737 87 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 87 T C 1.655 176.337 174.700 -0.029 0.000 1.038 87 T CA 1.400 63.478 62.100 -0.037 0.000 1.144 87 T CB -0.092 68.767 68.868 -0.015 0.000 0.866 87 T HN 0.160 nan 8.240 nan 0.000 0.434 88 K N 0.422 120.816 120.400 -0.011 0.000 2.097 88 K HA 0.006 4.326 4.320 -0.000 0.000 0.206 88 K C 2.200 178.794 176.600 -0.010 0.000 1.049 88 K CA 1.060 57.345 56.287 -0.003 0.000 0.933 88 K CB -0.287 32.222 32.500 0.015 0.000 0.717 88 K HN 0.348 nan 8.250 nan 0.000 0.442 89 I N 1.384 121.941 120.570 -0.021 0.000 2.133 89 I HA -0.273 3.897 4.170 -0.000 0.000 0.238 89 I C 1.729 177.816 176.117 -0.051 0.000 1.074 89 I CA 1.234 62.516 61.300 -0.030 0.000 1.342 89 I CB -0.303 37.664 38.000 -0.055 0.000 1.053 89 I HN 0.094 nan 8.210 nan 0.000 0.404 90 D N 0.564 120.914 120.400 -0.083 0.000 2.239 90 D HA -0.229 4.411 4.640 -0.000 0.000 0.202 90 D C 2.193 178.467 176.300 -0.043 0.000 0.993 90 D CA 1.154 55.110 54.000 -0.074 0.000 0.874 90 D CB -0.221 40.526 40.800 -0.087 0.000 0.922 90 D HN 0.454 nan 8.370 nan 0.000 0.464 91 Q N -0.394 119.387 119.800 -0.033 0.000 2.050 91 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 91 Q C 2.165 178.155 176.000 -0.016 0.000 0.980 91 Q CA 1.563 57.354 55.803 -0.021 0.000 0.840 91 Q CB 0.208 28.937 28.738 -0.014 0.000 0.898 91 Q HN 0.381 nan 8.270 nan 0.000 0.424 92 V N -5.238 114.668 119.914 -0.014 0.000 3.605 92 V HA 0.477 4.597 4.120 -0.000 0.000 0.284 92 V C 0.591 176.681 176.094 -0.007 0.000 1.386 92 V CA 0.549 62.844 62.300 -0.008 0.000 1.053 92 V CB 0.683 32.504 31.823 -0.003 0.000 0.857 92 V HN 0.269 nan 8.190 nan 0.000 0.436 93 G N 0.054 108.845 108.800 -0.014 0.000 3.111 93 G HA2 0.569 4.529 3.960 -0.000 0.000 0.158 93 G HA3 0.569 4.529 3.960 -0.000 0.000 0.158 93 G C -1.366 173.518 174.900 -0.027 0.000 1.161 93 G CA 0.040 45.133 45.100 -0.011 0.000 1.025 93 G HN 0.299 nan 8.290 nan 0.000 0.619 94 E N -0.475 119.708 120.200 -0.029 0.000 2.287 94 E HA 0.565 4.915 4.350 -0.000 0.000 0.274 94 E C -0.880 175.669 176.600 -0.085 0.000 0.896 94 E CA -0.791 55.576 56.400 -0.054 0.000 0.788 94 E CB 1.847 31.531 29.700 -0.026 0.000 1.244 94 E HN 0.716 nan 8.360 nan 0.000 0.408 95 A N 3.551 126.242 122.820 -0.215 0.000 2.276 95 A HA 0.593 4.913 4.320 -0.000 0.000 0.300 95 A C -0.741 176.666 177.584 -0.294 0.000 1.235 95 A CA -0.381 51.369 52.037 -0.478 0.000 0.867 95 A CB 0.734 19.135 19.000 -0.999 0.000 1.137 95 A HN 0.330 nan 8.150 nan 0.000 0.527 96 V N 2.491 122.398 119.914 -0.011 0.000 2.735 96 V HA 0.520 4.640 4.120 -0.000 0.000 0.310 96 V C 0.582 176.840 176.094 0.274 0.000 1.061 96 V CA -0.389 61.970 62.300 0.099 0.000 0.913 96 V CB 2.182 34.060 31.823 0.091 0.000 1.005 96 V HN 1.092 nan 8.190 nan 0.000 0.428 97 S N 3.623 119.430 115.700 0.179 0.000 2.565 97 S HA 0.248 4.718 4.470 -0.000 0.000 0.276 97 S C 0.794 175.432 174.600 0.062 0.000 1.326 97 S CA -0.347 57.950 58.200 0.161 0.000 1.045 97 S CB 0.968 64.220 63.200 0.088 0.000 0.918 97 S HN 0.589 nan 8.310 nan 0.000 0.505 98 L N 2.019 123.251 121.223 0.015 0.000 2.349 98 L HA 0.022 4.362 4.340 -0.000 0.000 0.220 98 L C 2.135 178.899 176.870 -0.177 0.000 1.130 98 L CA 1.746 56.541 54.840 -0.076 0.000 0.791 98 L CB -1.049 40.963 42.059 -0.078 0.000 0.918 98 L HN 0.851 nan 8.230 nan 0.000 0.444 99 E N -1.386 118.746 120.200 -0.114 0.000 2.158 99 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 99 E C 2.147 178.669 176.600 -0.129 0.000 0.982 99 E CA 0.790 57.109 56.400 -0.134 0.000 0.823 99 E CB -0.028 29.625 29.700 -0.078 0.000 0.766 99 E HN 0.581 nan 8.360 nan 0.000 0.468 100 Q N 0.023 119.776 119.800 -0.078 0.000 2.062 100 Q HA -0.003 4.337 4.340 -0.000 0.000 0.196 100 Q C 2.327 178.285 176.000 -0.070 0.000 0.967 100 Q CA 1.101 56.872 55.803 -0.053 0.000 0.832 100 Q CB -0.199 28.532 28.738 -0.010 0.000 0.899 100 Q HN 0.279 nan 8.270 nan 0.000 0.442 101 A N 1.383 124.160 122.820 -0.071 0.000 1.927 101 A HA -0.236 4.083 4.320 -0.000 0.000 0.220 101 A C 2.070 179.554 177.584 -0.167 0.000 1.185 101 A CA 1.522 53.536 52.037 -0.039 0.000 0.639 101 A CB -0.893 18.122 19.000 0.025 0.000 0.820 101 A HN 0.347 nan 8.150 nan 0.000 0.451 102 I N -0.974 119.312 120.570 -0.473 0.000 2.286 102 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 102 I C 2.576 178.563 176.117 -0.216 0.000 1.115 102 I CA 1.862 62.793 61.300 -0.614 0.000 1.392 102 I CB -0.322 37.272 38.000 -0.676 0.000 1.065 102 I HN 0.560 nan 8.210 nan 0.000 0.418 103 E N 0.990 121.108 120.200 -0.136 0.000 2.112 103 E HA -0.178 4.172 4.350 -0.000 0.000 0.190 103 E C 1.893 178.491 176.600 -0.003 0.000 0.979 103 E CA 0.888 57.254 56.400 -0.056 0.000 0.814 103 E CB 0.176 29.846 29.700 -0.050 0.000 0.762 103 E HN 0.431 nan 8.360 nan 0.000 0.460 104 N N 1.002 119.710 118.700 0.013 0.000 2.080 104 N HA -0.132 4.608 4.740 -0.000 0.000 0.189 104 N C 0.675 176.240 175.510 0.092 0.000 1.036 104 N CA 1.006 54.086 53.050 0.049 0.000 0.846 104 N CB -0.243 38.278 38.487 0.057 0.000 1.015 104 N HN 0.057 nan 8.380 nan 0.000 0.423 105 N N 0.913 119.707 118.700 0.156 0.000 2.918 105 N HA 0.200 4.940 4.740 -0.000 0.000 0.270 105 N C -2.154 173.582 175.510 0.377 0.000 1.536 105 N CA -2.008 51.186 53.050 0.240 0.000 0.877 105 N CB 1.047 39.703 38.487 0.282 0.000 1.190 105 N HN -0.039 nan 8.380 nan 0.000 0.492 106 P HA -0.085 nan 4.420 nan 0.000 0.220 106 P C 0.323 177.852 177.300 0.382 0.000 1.148 106 P CA 1.086 64.365 63.100 0.299 0.000 0.803 106 P CB 0.593 32.373 31.700 0.133 0.000 0.782 107 E N -0.417 119.921 120.200 0.229 0.000 2.482 107 E HA 0.179 4.529 4.350 -0.000 0.000 0.196 107 E C 1.264 177.873 176.600 0.014 0.000 1.047 107 E CA 0.601 57.071 56.400 0.116 0.000 0.869 107 E CB -1.089 28.652 29.700 0.068 0.000 0.836 107 E HN 0.241 nan 8.360 nan 0.000 0.520 108 G N 1.558 110.392 108.800 0.056 0.000 2.350 108 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.298 108 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.298 108 G C 0.050 174.796 174.900 -0.257 0.000 1.037 108 G CA 0.480 45.365 45.100 -0.358 0.000 1.074 108 G HN 0.325 nan 8.290 nan 0.000 0.511 109 S N 0.040 115.699 115.700 -0.068 0.000 2.608 109 S HA 0.655 5.125 4.470 -0.000 0.000 0.291 109 S C 0.509 175.128 174.600 0.032 0.000 1.146 109 S CA -0.272 57.890 58.200 -0.062 0.000 1.043 109 S CB 1.141 64.364 63.200 0.038 0.000 1.037 109 S HN 0.880 nan 8.310 nan 0.000 0.520 110 H N -1.456 117.582 119.070 -0.053 0.000 2.592 110 H HA -0.118 4.438 4.556 -0.000 0.000 0.323 110 H C -0.772 174.536 175.328 -0.034 0.000 1.117 110 H CA 0.768 56.797 56.048 -0.033 0.000 1.120 110 H CB -1.556 28.201 29.762 -0.008 0.000 1.561 110 H HN 0.590 nan 8.280 nan 0.000 0.409 111 V N 1.547 121.451 119.914 -0.017 0.000 2.623 111 V HA 0.480 4.600 4.120 -0.000 0.000 0.304 111 V C -0.324 175.739 176.094 -0.053 0.000 1.054 111 V CA -0.947 61.334 62.300 -0.031 0.000 0.882 111 V CB 2.297 34.054 31.823 -0.109 0.000 1.002 111 V HN 0.444 nan 8.190 nan 0.000 0.424 112 R N 5.177 125.671 120.500 -0.009 0.000 2.255 112 R HA 0.656 4.996 4.340 -0.000 0.000 0.326 112 R C -1.344 174.949 176.300 -0.011 0.000 0.986 112 R CA -0.250 55.843 56.100 -0.011 0.000 0.847 112 R CB 1.544 31.857 30.300 0.021 0.000 1.111 112 R HN 0.571 nan 8.270 nan 0.000 0.452 113 V N 6.590 126.482 119.914 -0.037 0.000 2.488 113 V HA 0.296 4.416 4.120 -0.000 0.000 0.277 113 V C 0.152 176.229 176.094 -0.028 0.000 1.046 113 V CA -0.275 62.007 62.300 -0.031 0.000 0.986 113 V CB 0.975 32.768 31.823 -0.050 0.000 0.989 113 V HN 0.629 nan 8.190 nan 0.000 0.475 114 I N 6.290 126.854 120.570 -0.009 0.000 2.465 114 I HA 0.631 4.801 4.170 -0.000 0.000 0.291 114 I C 0.064 176.175 176.117 -0.011 0.000 1.014 114 I CA -0.401 60.894 61.300 -0.009 0.000 1.093 114 I CB 1.965 39.988 38.000 0.037 0.000 1.267 114 I HN 0.816 nan 8.210 nan 0.000 0.431 115 R N 0.000 120.485 120.500 -0.025 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 115 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535