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 3ccv_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 0.005 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 K N 1.721 122.128 120.400 0.012 0.000 2.527 2 K HA 0.162 4.482 4.320 -0.000 0.000 0.278 2 K C 1.080 177.685 176.600 0.009 0.000 0.981 2 K CA 0.109 56.404 56.287 0.013 0.000 1.009 2 K CB 0.739 33.256 32.500 0.028 0.000 0.895 2 K HN 0.724 nan 8.250 nan 0.000 0.493 3 T N 0.785 115.343 114.554 0.006 0.000 3.015 3 T HA -0.052 4.297 4.350 -0.000 0.000 0.250 3 T C 0.462 175.165 174.700 0.006 0.000 1.057 3 T CA 0.049 62.152 62.100 0.004 0.000 1.066 3 T CB 0.023 68.891 68.868 0.000 0.000 0.959 3 T HN 0.486 nan 8.240 nan 0.000 0.488 4 N N 2.143 120.849 118.700 0.009 0.000 2.452 4 N HA 0.149 4.889 4.740 -0.000 0.000 0.266 4 N C -2.045 173.472 175.510 0.010 0.000 1.175 4 N CA -1.747 51.309 53.050 0.011 0.000 0.945 4 N CB 1.677 40.173 38.487 0.015 0.000 1.063 4 N HN 0.078 nan 8.380 nan 0.000 0.472 5 P HA -0.045 nan 4.420 nan 0.000 0.217 5 P C 0.919 178.221 177.300 0.004 0.000 1.150 5 P CA 1.267 64.370 63.100 0.005 0.000 0.832 5 P CB 0.342 32.044 31.700 0.003 0.000 0.787 6 R N -0.938 119.566 120.500 0.005 0.000 2.073 6 R HA -0.044 4.296 4.340 -0.000 0.000 0.229 6 R C 2.181 178.483 176.300 0.003 0.000 1.120 6 R CA 0.902 57.003 56.100 0.003 0.000 0.967 6 R CB -1.371 28.932 30.300 0.006 0.000 0.862 6 R HN 0.163 nan 8.270 nan 0.000 0.436 7 L N 1.147 122.376 121.223 0.011 0.000 2.083 7 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 7 L C 1.938 178.815 176.870 0.012 0.000 1.083 7 L CA 1.734 56.583 54.840 0.016 0.000 0.752 7 L CB -0.326 41.754 42.059 0.035 0.000 0.899 7 L HN 0.004 nan 8.230 nan 0.000 0.433 8 S N -0.897 114.809 115.700 0.011 0.000 2.368 8 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 8 S C 1.960 176.560 174.600 -0.000 0.000 1.030 8 S CA 1.451 59.656 58.200 0.008 0.000 0.999 8 S CB -0.367 62.838 63.200 0.007 0.000 0.844 8 S HN 0.593 nan 8.310 nan 0.000 0.459 9 S N 1.901 117.598 115.700 -0.005 0.000 2.345 9 S HA -0.023 4.447 4.470 -0.000 0.000 0.220 9 S C 1.850 176.436 174.600 -0.024 0.000 1.031 9 S CA 0.933 59.124 58.200 -0.014 0.000 0.996 9 S CB -0.617 62.574 63.200 -0.015 0.000 0.882 9 S HN 0.361 nan 8.310 nan 0.000 0.445 10 L N 2.271 123.479 121.223 -0.025 0.000 2.051 10 L HA -0.108 4.232 4.340 -0.000 0.000 0.214 10 L C 1.893 178.739 176.870 -0.039 0.000 1.076 10 L CA 1.649 56.464 54.840 -0.041 0.000 0.758 10 L CB -0.745 41.294 42.059 -0.034 0.000 0.890 10 L HN 0.316 nan 8.230 nan 0.000 0.433 11 I N -0.663 119.896 120.570 -0.018 0.000 2.202 11 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 11 I C 2.584 178.697 176.117 -0.006 0.000 1.091 11 I CA 1.127 62.423 61.300 -0.006 0.000 1.368 11 I CB -0.654 37.350 38.000 0.007 0.000 1.058 11 I HN 0.383 nan 8.210 nan 0.000 0.410 12 A N 0.620 123.435 122.820 -0.009 0.000 1.902 12 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 12 A C 1.923 179.496 177.584 -0.019 0.000 1.181 12 A CA 2.094 54.126 52.037 -0.009 0.000 0.623 12 A CB -0.575 18.420 19.000 -0.009 0.000 0.818 12 A HN 0.351 nan 8.150 nan 0.000 0.443 13 D N 0.062 120.438 120.400 -0.039 0.000 2.097 13 D HA -0.110 4.530 4.640 -0.000 0.000 0.195 13 D C 1.934 178.185 176.300 -0.082 0.000 0.989 13 D CA 0.982 54.943 54.000 -0.066 0.000 0.827 13 D CB -0.467 40.278 40.800 -0.091 0.000 0.966 13 D HN 0.426 nan 8.370 nan 0.000 0.456 14 L N 0.585 121.762 121.223 -0.077 0.000 2.081 14 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 14 L C 2.358 179.257 176.870 0.049 0.000 1.080 14 L CA 1.338 56.154 54.840 -0.040 0.000 0.754 14 L CB -0.187 41.886 42.059 0.022 0.000 0.893 14 L HN 0.022 nan 8.230 nan 0.000 0.433 15 K N -0.948 119.471 120.400 0.032 0.000 1.984 15 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 15 K C 2.342 178.967 176.600 0.041 0.000 1.046 15 K CA 1.516 57.830 56.287 0.046 0.000 0.934 15 K CB -0.404 32.112 32.500 0.027 0.000 0.717 15 K HN 0.078 nan 8.250 nan 0.000 0.438 16 S N 0.661 116.370 115.700 0.015 0.000 2.392 16 S HA -0.250 4.220 4.470 -0.000 0.000 0.232 16 S C 1.997 176.612 174.600 0.024 0.000 1.041 16 S CA 1.556 59.763 58.200 0.011 0.000 1.026 16 S CB -0.255 62.940 63.200 -0.008 0.000 0.845 16 S HN 0.402 nan 8.310 nan 0.000 0.465 17 A N 1.103 123.936 122.820 0.021 0.000 1.872 17 A HA 0.314 4.634 4.320 -0.000 0.000 0.214 17 A C 2.490 180.175 177.584 0.167 0.000 1.187 17 A CA 1.669 53.742 52.037 0.059 0.000 0.614 17 A CB -1.412 17.555 19.000 -0.055 0.000 0.826 17 A HN 0.786 nan 8.150 nan 0.000 0.442 18 A N -0.244 122.696 122.820 0.200 0.000 1.978 18 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 18 A C 2.250 179.893 177.584 0.099 0.000 1.170 18 A CA 1.710 53.857 52.037 0.183 0.000 0.636 18 A CB -0.366 18.730 19.000 0.159 0.000 0.810 18 A HN 0.586 nan 8.150 nan 0.000 0.448 19 R N -0.817 119.727 120.500 0.075 0.000 2.055 19 R HA 0.042 4.382 4.340 -0.000 0.000 0.221 19 R C 2.584 178.911 176.300 0.044 0.000 1.154 19 R CA 1.275 57.404 56.100 0.048 0.000 0.975 19 R CB -0.433 29.888 30.300 0.035 0.000 0.869 19 R HN 0.454 nan 8.270 nan 0.000 0.437 20 S N 0.845 116.572 115.700 0.045 0.000 2.349 20 S HA -0.057 4.413 4.470 -0.000 0.000 0.216 20 S C 1.091 175.720 174.600 0.048 0.000 1.033 20 S CA 0.978 59.201 58.200 0.038 0.000 1.021 20 S CB -0.153 63.066 63.200 0.031 0.000 0.968 20 S HN 0.183 nan 8.310 nan 0.000 0.426 21 S N 0.422 116.164 115.700 0.070 0.000 2.634 21 S HA 0.408 4.878 4.470 -0.000 0.000 0.261 21 S C 1.342 175.988 174.600 0.078 0.000 1.271 21 S CA -0.159 58.090 58.200 0.082 0.000 0.985 21 S CB 0.653 63.926 63.200 0.121 0.000 0.968 21 S HN 0.539 nan 8.310 nan 0.000 0.568 22 G N 0.149 108.986 108.800 0.061 0.000 3.155 22 G HA2 0.319 4.279 3.960 -0.000 0.000 0.213 22 G HA3 0.319 4.279 3.960 -0.000 0.000 0.213 22 G C 0.561 175.470 174.900 0.014 0.000 1.196 22 G CA -0.147 44.972 45.100 0.032 0.000 0.846 22 G HN 0.774 nan 8.290 nan 0.000 0.516 23 G N -1.016 107.818 108.800 0.056 0.000 2.398 23 G HA2 0.450 4.410 3.960 -0.000 0.000 0.246 23 G HA3 0.450 4.410 3.960 -0.000 0.000 0.246 23 G C 0.736 175.603 174.900 -0.054 0.000 1.289 23 G CA 0.342 45.427 45.100 -0.025 0.000 0.869 23 G HN 0.395 nan 8.290 nan 0.000 0.543 24 A N 1.501 124.227 122.820 -0.157 0.000 2.211 24 A HA 0.286 4.606 4.320 -0.000 0.000 0.208 24 A C 2.192 179.684 177.584 -0.154 0.000 1.250 24 A CA 1.082 53.053 52.037 -0.111 0.000 0.935 24 A CB 0.005 18.944 19.000 -0.102 0.000 0.982 24 A HN 1.224 nan 8.150 nan 0.000 0.490 25 V N -3.621 116.100 119.914 -0.322 0.000 2.407 25 V HA -0.149 3.971 4.120 -0.000 0.000 0.245 25 V C 2.102 178.084 176.094 -0.187 0.000 1.041 25 V CA 1.363 63.450 62.300 -0.354 0.000 1.040 25 V CB -1.593 29.855 31.823 -0.624 0.000 0.671 25 V HN 0.655 nan 8.190 nan 0.000 0.455 26 W N 1.709 123.000 121.300 -0.015 0.000 2.338 26 W HA 0.020 4.680 4.660 -0.000 0.000 0.304 26 W C 2.677 179.185 176.519 -0.019 0.000 1.212 26 W CA 0.735 58.070 57.345 -0.016 0.000 1.264 26 W CB -0.763 28.692 29.460 -0.009 0.000 1.142 26 W HN 0.365 nan 8.180 nan 0.000 0.512 27 G N -0.540 108.373 108.800 0.189 0.000 2.484 27 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 27 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 27 G C 0.856 175.790 174.900 0.056 0.000 1.130 27 G CA 1.323 46.484 45.100 0.102 0.000 0.784 27 G HN 0.195 nan 8.290 nan 0.000 0.543 28 D N -0.263 120.155 120.400 0.030 0.000 2.123 28 D HA -0.057 4.583 4.640 -0.000 0.000 0.200 28 D C 2.632 178.940 176.300 0.012 0.000 0.976 28 D CA 0.504 54.504 54.000 -0.000 0.000 0.831 28 D CB 0.075 40.851 40.800 -0.040 0.000 0.974 28 D HN 0.095 nan 8.370 nan 0.000 0.469 29 V N 0.571 120.513 119.914 0.045 0.000 2.515 29 V HA -0.150 3.969 4.120 -0.000 0.000 0.250 29 V C 2.381 178.491 176.094 0.026 0.000 1.058 29 V CA 1.553 63.881 62.300 0.047 0.000 1.064 29 V CB -0.621 31.286 31.823 0.141 0.000 0.675 29 V HN 0.267 nan 8.190 nan 0.000 0.461 30 A N -0.146 122.708 122.820 0.057 0.000 1.902 30 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 30 A C 2.165 179.759 177.584 0.016 0.000 1.181 30 A CA 1.784 53.842 52.037 0.035 0.000 0.623 30 A CB -0.421 18.611 19.000 0.053 0.000 0.818 30 A HN 0.608 nan 8.150 nan 0.000 0.443 31 E N -1.021 119.189 120.200 0.018 0.000 2.150 31 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 31 E C 2.231 178.837 176.600 0.011 0.000 0.985 31 E CA 1.134 57.543 56.400 0.015 0.000 0.814 31 E CB -0.088 29.619 29.700 0.013 0.000 0.752 31 E HN 0.450 nan 8.360 nan 0.000 0.466 32 R N 1.266 121.759 120.500 -0.013 0.000 2.119 32 R HA -0.021 4.319 4.340 -0.000 0.000 0.222 32 R C 1.925 178.177 176.300 -0.080 0.000 1.088 32 R CA 1.020 57.102 56.100 -0.030 0.000 0.984 32 R CB -0.449 29.815 30.300 -0.060 0.000 0.884 32 R HN 0.161 nan 8.270 nan 0.000 0.447 33 L N 0.187 121.326 121.223 -0.139 0.000 2.156 33 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 33 L C 2.074 179.016 176.870 0.121 0.000 1.095 33 L CA 1.387 56.103 54.840 -0.207 0.000 0.770 33 L CB -0.428 41.540 42.059 -0.151 0.000 0.914 33 L HN 0.296 nan 8.230 nan 0.000 0.439 34 E N 0.243 120.490 120.200 0.079 0.000 2.204 34 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 34 E C 0.627 177.295 176.600 0.114 0.000 0.990 34 E CA 0.620 57.073 56.400 0.087 0.000 0.821 34 E CB 0.156 29.885 29.700 0.048 0.000 0.750 34 E HN 0.425 nan 8.360 nan 0.000 0.477 35 K N 1.154 121.638 120.400 0.141 0.000 2.230 35 K HA 0.114 4.434 4.320 -0.000 0.000 0.253 35 K C -2.456 174.213 176.600 0.115 0.000 1.008 35 K CA -1.701 54.657 56.287 0.118 0.000 0.910 35 K CB -0.026 32.538 32.500 0.107 0.000 0.994 35 K HN -0.187 nan 8.250 nan 0.000 0.495 36 P HA -0.073 nan 4.420 nan 0.000 0.266 36 P C -0.005 177.116 177.300 -0.298 0.000 1.186 36 P CA 0.487 63.530 63.100 -0.095 0.000 0.767 36 P CB 0.443 32.112 31.700 -0.053 0.000 0.820 37 R N 2.576 122.809 120.500 -0.445 0.000 2.127 37 R HA -0.202 4.138 4.340 -0.000 0.000 0.238 37 R C 2.250 178.343 176.300 -0.345 0.000 1.134 37 R CA 1.617 57.298 56.100 -0.697 0.000 0.975 37 R CB -0.356 29.721 30.300 -0.372 0.000 0.865 37 R HN 0.564 nan 8.270 nan 0.000 0.447 38 R N 0.316 120.715 120.500 -0.169 0.000 2.152 38 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 38 R C 1.936 178.224 176.300 -0.021 0.000 1.117 38 R CA 1.799 57.856 56.100 -0.071 0.000 0.981 38 R CB -0.859 29.414 30.300 -0.045 0.000 0.870 38 R HN 0.195 nan 8.270 nan 0.000 0.451 39 T N -2.131 112.421 114.554 -0.004 0.000 3.055 39 T HA -0.027 4.323 4.350 -0.000 0.000 0.265 39 T C 0.664 175.460 174.700 0.159 0.000 1.111 39 T CA 0.061 62.202 62.100 0.069 0.000 1.118 39 T CB -0.503 68.412 68.868 0.079 0.000 0.909 39 T HN 0.372 nan 8.240 nan 0.000 0.501 40 H N 1.195 120.261 119.070 -0.008 0.000 2.822 40 H HA 0.469 5.025 4.556 -0.000 0.000 0.373 40 H C 0.695 176.015 175.328 -0.014 0.000 1.223 40 H CA -0.531 55.510 56.048 -0.011 0.000 1.436 40 H CB 0.485 30.238 29.762 -0.014 0.000 1.439 40 H HN 0.441 nan 8.280 nan 0.000 0.618 41 A N 1.641 124.513 122.820 0.087 0.000 2.371 41 A HA 0.186 4.506 4.320 -0.000 0.000 0.257 41 A C -0.152 177.448 177.584 0.027 0.000 1.089 41 A CA -0.394 51.663 52.037 0.033 0.000 0.794 41 A CB 0.251 19.247 19.000 -0.007 0.000 1.029 41 A HN 0.831 nan 8.150 nan 0.000 0.488 42 E N 1.390 121.602 120.200 0.020 0.000 2.731 42 E HA 0.373 4.723 4.350 -0.000 0.000 0.248 42 E C -1.508 175.101 176.600 0.015 0.000 1.084 42 E CA -0.281 56.127 56.400 0.014 0.000 0.776 42 E CB 1.620 31.332 29.700 0.020 0.000 1.404 42 E HN 0.382 nan 8.360 nan 0.000 0.395 43 V N 2.486 122.405 119.914 0.008 0.000 2.394 43 V HA 0.297 4.417 4.120 -0.000 0.000 0.282 43 V C 0.361 176.473 176.094 0.030 0.000 1.031 43 V CA -0.995 61.318 62.300 0.022 0.000 0.881 43 V CB 1.239 33.076 31.823 0.024 0.000 0.982 43 V HN 0.522 nan 8.190 nan 0.000 0.451 44 N N 2.685 121.407 118.700 0.037 0.000 2.434 44 N HA 0.431 5.171 4.740 -0.000 0.000 0.266 44 N C 1.148 176.685 175.510 0.045 0.000 1.223 44 N CA -0.578 52.495 53.050 0.039 0.000 0.972 44 N CB 1.738 40.244 38.487 0.031 0.000 1.207 44 N HN 0.489 nan 8.380 nan 0.000 0.525 45 L N 0.469 121.719 121.223 0.045 0.000 2.046 45 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 45 L C 2.312 179.197 176.870 0.025 0.000 1.077 45 L CA 1.383 56.250 54.840 0.044 0.000 0.747 45 L CB -0.832 41.252 42.059 0.041 0.000 0.896 45 L HN 0.676 nan 8.230 nan 0.000 0.432 46 G N -0.222 108.586 108.800 0.013 0.000 2.485 46 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.221 46 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.221 46 G C 1.799 176.684 174.900 -0.026 0.000 1.115 46 G CA 0.783 45.877 45.100 -0.010 0.000 0.751 46 G HN 0.302 nan 8.290 nan 0.000 0.567 47 R N -0.246 120.261 120.500 0.010 0.000 2.119 47 R HA 0.168 4.508 4.340 -0.000 0.000 0.222 47 R C 2.463 178.798 176.300 0.058 0.000 1.088 47 R CA 0.533 56.656 56.100 0.039 0.000 0.984 47 R CB -0.176 30.188 30.300 0.107 0.000 0.884 47 R HN 0.440 nan 8.270 nan 0.000 0.447 48 I N 0.499 121.103 120.570 0.057 0.000 2.286 48 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 48 I C 2.234 178.371 176.117 0.033 0.000 1.104 48 I CA 1.040 62.382 61.300 0.070 0.000 1.397 48 I CB -0.259 37.785 38.000 0.074 0.000 1.072 48 I HN 0.160 nan 8.210 nan 0.000 0.417 49 E N 1.562 121.762 120.200 -0.000 0.000 2.204 49 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 49 E C 2.215 178.771 176.600 -0.073 0.000 0.990 49 E CA 1.391 57.777 56.400 -0.024 0.000 0.821 49 E CB -0.151 29.534 29.700 -0.026 0.000 0.750 49 E HN 0.282 nan 8.360 nan 0.000 0.477 50 R N -1.456 118.949 120.500 -0.158 0.000 2.100 50 R HA -0.020 4.320 4.340 -0.000 0.000 0.220 50 R C 1.254 177.332 176.300 -0.370 0.000 1.091 50 R CA 1.105 56.999 56.100 -0.344 0.000 0.986 50 R CB -0.053 29.886 30.300 -0.601 0.000 0.888 50 R HN 0.332 nan 8.270 nan 0.000 0.444 51 Y N -0.610 119.697 120.300 0.012 0.000 2.444 51 Y HA 0.413 4.963 4.550 -0.000 0.000 0.249 51 Y C 0.632 176.539 175.900 0.012 0.000 1.134 51 Y CA -0.477 57.629 58.100 0.010 0.000 1.261 51 Y CB 0.841 39.306 38.460 0.007 0.000 1.143 51 Y HN 0.062 nan 8.280 nan 0.000 0.523 52 A N 1.359 124.258 122.820 0.132 0.000 2.302 52 A HA 0.549 4.869 4.320 -0.000 0.000 0.285 52 A C -0.237 177.386 177.584 0.065 0.000 1.105 52 A CA -0.420 51.673 52.037 0.093 0.000 0.816 52 A CB 0.470 19.517 19.000 0.078 0.000 1.067 52 A HN 0.394 nan 8.150 nan 0.000 0.489 53 Q N 0.877 120.712 119.800 0.058 0.000 2.423 53 Q HA 0.537 4.877 4.340 -0.000 0.000 0.278 53 Q C -1.006 175.017 176.000 0.039 0.000 1.097 53 Q CA -0.789 55.041 55.803 0.044 0.000 0.809 53 Q CB 1.336 30.101 28.738 0.045 0.000 1.391 53 Q HN 0.686 nan 8.270 nan 0.000 0.428 54 E N 1.314 121.531 120.200 0.028 0.000 2.436 54 E HA -0.067 4.283 4.350 -0.000 0.000 0.262 54 E C -0.555 176.056 176.600 0.019 0.000 1.063 54 E CA 0.365 56.778 56.400 0.021 0.000 0.944 54 E CB 0.208 29.916 29.700 0.013 0.000 0.950 54 E HN 0.715 nan 8.360 nan 0.000 0.444 55 D N 1.407 121.815 120.400 0.012 0.000 2.837 55 D HA -0.204 4.436 4.640 -0.000 0.000 0.230 55 D C -0.383 175.924 176.300 0.013 0.000 1.152 55 D CA 1.299 55.298 54.000 -0.003 0.000 0.736 55 D CB -0.694 40.089 40.800 -0.028 0.000 1.084 55 D HN 0.533 nan 8.370 nan 0.000 0.429 56 E N 0.347 120.572 120.200 0.042 0.000 2.361 56 E HA 0.180 4.530 4.350 -0.000 0.000 0.270 56 E C -0.890 175.751 176.600 0.069 0.000 0.911 56 E CA -0.376 56.066 56.400 0.071 0.000 0.818 56 E CB 0.938 30.681 29.700 0.071 0.000 1.332 56 E HN -0.146 nan 8.360 nan 0.000 0.402 57 T N 2.537 117.140 114.554 0.082 0.000 2.902 57 T HA 0.067 4.417 4.350 -0.000 0.000 0.301 57 T C 0.193 174.943 174.700 0.083 0.000 1.012 57 T CA -0.102 62.053 62.100 0.092 0.000 1.151 57 T CB 0.572 69.514 68.868 0.123 0.000 0.946 57 T HN 0.195 nan 8.240 nan 0.000 0.542 58 V N 4.925 124.895 119.914 0.093 0.000 2.406 58 V HA 0.252 4.372 4.120 -0.000 0.000 0.272 58 V C 0.321 176.474 176.094 0.098 0.000 1.043 58 V CA -0.608 61.743 62.300 0.085 0.000 0.915 58 V CB 1.185 33.064 31.823 0.094 0.000 0.988 58 V HN 0.641 nan 8.190 nan 0.000 0.466 59 V N 6.220 126.176 119.914 0.070 0.000 2.384 59 V HA 0.394 4.514 4.120 -0.000 0.000 0.287 59 V C -0.156 175.962 176.094 0.041 0.000 1.020 59 V CA -0.396 61.955 62.300 0.085 0.000 0.850 59 V CB 2.018 33.895 31.823 0.089 0.000 0.987 59 V HN 0.648 nan 8.190 nan 0.000 0.436 60 V N 8.281 128.209 119.914 0.022 0.000 2.357 60 V HA 0.365 4.485 4.120 -0.000 0.000 0.284 60 V C -1.880 174.185 176.094 -0.048 0.000 1.018 60 V CA -1.560 60.725 62.300 -0.025 0.000 0.841 60 V CB 1.975 33.759 31.823 -0.065 0.000 0.991 60 V HN 0.763 nan 8.190 nan 0.000 0.437 61 P HA 0.295 nan 4.420 nan 0.000 0.225 61 P C 0.391 177.601 177.300 -0.150 0.000 1.768 61 P CA 0.612 63.656 63.100 -0.093 0.000 0.943 61 P CB 0.609 32.260 31.700 -0.081 0.000 1.936 62 G N 0.297 109.020 108.800 -0.128 0.000 2.623 62 G HA2 0.178 4.138 3.960 -0.000 0.000 0.085 62 G HA3 0.178 4.138 3.960 -0.000 0.000 0.085 62 G C -1.650 173.180 174.900 -0.118 0.000 1.116 62 G CA -0.413 44.630 45.100 -0.096 0.000 1.200 62 G HN 0.264 nan 8.290 nan 0.000 0.556 63 K N 0.106 120.448 120.400 -0.097 0.000 2.427 63 K HA 0.665 4.985 4.320 -0.000 0.000 0.252 63 K C -1.259 175.261 176.600 -0.135 0.000 0.931 63 K CA -0.571 55.626 56.287 -0.150 0.000 0.793 63 K CB 2.523 34.981 32.500 -0.070 0.000 1.211 63 K HN 0.308 nan 8.250 nan 0.000 0.426 64 V N 5.390 125.179 119.914 -0.208 0.000 2.439 64 V HA 0.396 4.516 4.120 -0.000 0.000 0.282 64 V C -0.014 176.099 176.094 0.032 0.000 1.039 64 V CA -0.691 61.569 62.300 -0.067 0.000 0.913 64 V CB 1.041 32.854 31.823 -0.017 0.000 0.983 64 V HN 0.648 nan 8.190 nan 0.000 0.460 65 L N 2.945 124.196 121.223 0.046 0.000 2.313 65 L HA 0.639 4.979 4.340 -0.000 0.000 0.268 65 L C 1.382 178.289 176.870 0.063 0.000 1.010 65 L CA -0.631 54.242 54.840 0.054 0.000 0.814 65 L CB 1.421 43.501 42.059 0.035 0.000 1.304 65 L HN 0.707 nan 8.230 nan 0.000 0.441 66 G N -0.047 108.787 108.800 0.056 0.000 3.327 66 G HA2 0.054 4.014 3.960 -0.000 0.000 0.240 66 G HA3 0.054 4.014 3.960 -0.000 0.000 0.240 66 G C 0.323 175.243 174.900 0.034 0.000 1.222 66 G CA -0.055 45.073 45.100 0.048 0.000 0.871 66 G HN 0.419 nan 8.290 nan 0.000 0.525 67 S N -0.006 115.713 115.700 0.031 0.000 2.565 67 S HA 0.630 5.100 4.470 -0.000 0.000 0.274 67 S C 0.828 175.439 174.600 0.019 0.000 1.309 67 S CA 0.527 58.740 58.200 0.022 0.000 1.043 67 S CB 1.137 64.349 63.200 0.020 0.000 0.939 67 S HN 1.262 nan 8.310 nan 0.000 0.504 68 G N 1.152 109.960 108.800 0.013 0.000 2.760 68 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.246 68 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.246 68 G C -1.069 173.836 174.900 0.008 0.000 1.359 68 G CA -0.546 44.559 45.100 0.008 0.000 0.861 68 G HN 0.923 nan 8.290 nan 0.000 0.541 69 V N 0.158 120.074 119.914 0.002 0.000 2.555 69 V HA 0.734 4.854 4.120 -0.000 0.000 0.302 69 V C 0.027 176.122 176.094 0.002 0.000 1.038 69 V CA -0.648 61.653 62.300 0.002 0.000 0.887 69 V CB 1.552 33.373 31.823 -0.002 0.000 0.991 69 V HN 1.116 nan 8.190 nan 0.000 0.434 70 L N 3.859 125.086 121.223 0.007 0.000 2.333 70 L HA 0.530 4.870 4.340 -0.000 0.000 0.280 70 L C 0.515 177.388 176.870 0.005 0.000 1.004 70 L CA 0.668 55.513 54.840 0.009 0.000 0.820 70 L CB 1.764 43.835 42.059 0.021 0.000 1.247 70 L HN 0.753 nan 8.230 nan 0.000 0.416 71 Q N 2.621 122.422 119.800 0.002 0.000 2.477 71 Q HA 0.219 4.559 4.340 -0.000 0.000 0.252 71 Q C -0.243 175.759 176.000 0.003 0.000 0.869 71 Q CA -0.167 55.636 55.803 0.000 0.000 0.969 71 Q CB 0.667 29.402 28.738 -0.004 0.000 1.144 71 Q HN 0.554 nan 8.270 nan 0.000 0.577 72 K N 2.518 122.921 120.400 0.005 0.000 2.448 72 K HA -0.028 4.292 4.320 -0.000 0.000 0.278 72 K C -0.258 176.349 176.600 0.012 0.000 1.009 72 K CA 0.096 56.389 56.287 0.009 0.000 0.995 72 K CB 0.312 32.820 32.500 0.013 0.000 0.917 72 K HN -0.053 nan 8.250 nan 0.000 0.481 73 D N 3.694 124.100 120.400 0.010 0.000 2.608 73 D HA 0.057 4.697 4.640 -0.000 0.000 0.224 73 D C -0.708 175.602 176.300 0.016 0.000 1.123 73 D CA -0.424 53.581 54.000 0.009 0.000 1.030 73 D CB -0.228 40.575 40.800 0.005 0.000 1.093 73 D HN 0.247 nan 8.370 nan 0.000 0.497 74 V N -0.056 119.872 119.914 0.024 0.000 2.667 74 V HA 0.611 4.731 4.120 -0.000 0.000 0.308 74 V C 0.454 176.574 176.094 0.043 0.000 1.048 74 V CA -0.838 61.484 62.300 0.036 0.000 0.928 74 V CB 1.706 33.558 31.823 0.047 0.000 1.004 74 V HN 0.126 nan 8.190 nan 0.000 0.444 75 T N 3.923 118.509 114.554 0.052 0.000 2.727 75 T HA 0.495 4.845 4.350 -0.000 0.000 0.298 75 T C -0.127 174.634 174.700 0.102 0.000 0.942 75 T CA -0.078 62.060 62.100 0.062 0.000 0.997 75 T CB 0.790 69.694 68.868 0.060 0.000 0.917 75 T HN 0.663 nan 8.240 nan 0.000 0.487 76 V N 3.407 123.400 119.914 0.132 0.000 2.370 76 V HA 0.684 4.804 4.120 -0.000 0.000 0.279 76 V C 0.325 176.614 176.094 0.325 0.000 1.029 76 V CA -0.976 61.454 62.300 0.217 0.000 0.870 76 V CB 1.108 33.098 31.823 0.279 0.000 0.984 76 V HN 0.987 nan 8.190 nan 0.000 0.451 77 A N 4.337 127.314 122.820 0.262 0.000 2.287 77 A HA 0.961 5.281 4.320 -0.000 0.000 0.317 77 A C -0.008 177.655 177.584 0.131 0.000 1.220 77 A CA -0.015 52.184 52.037 0.268 0.000 0.835 77 A CB 1.167 20.303 19.000 0.228 0.000 1.180 77 A HN 1.354 nan 8.150 nan 0.000 0.500 78 A N 1.646 124.466 122.820 0.000 0.000 2.583 78 A HA 0.653 4.973 4.320 -0.000 0.000 0.289 78 A C 0.578 178.019 177.584 -0.239 0.000 1.151 78 A CA -0.080 51.778 52.037 -0.299 0.000 0.695 78 A CB 0.158 18.684 19.000 -0.791 0.000 1.290 78 A HN 1.073 nan 8.150 nan 0.000 0.419 79 V N -0.034 119.748 119.914 -0.220 0.000 2.548 79 V HA 0.091 4.211 4.120 -0.000 0.000 0.249 79 V C 0.559 176.581 176.094 -0.121 0.000 1.055 79 V CA 2.424 64.652 62.300 -0.121 0.000 1.065 79 V CB -0.681 31.089 31.823 -0.089 0.000 0.681 79 V HN 0.889 nan 8.190 nan 0.000 0.462 80 D N -2.604 117.633 120.400 -0.272 0.000 2.683 80 D HA 0.431 5.071 4.640 -0.000 0.000 0.246 80 D C -1.710 174.357 176.300 -0.389 0.000 1.238 80 D CA -0.530 53.370 54.000 -0.168 0.000 0.759 80 D CB 1.463 42.248 40.800 -0.024 0.000 1.349 80 D HN -0.065 nan 8.370 nan 0.000 0.426 81 F N 0.670 120.632 119.950 0.020 0.000 2.563 81 F HA 0.506 5.033 4.527 -0.000 0.000 0.316 81 F C 1.002 176.812 175.800 0.017 0.000 1.076 81 F CA -0.853 57.158 58.000 0.020 0.000 0.921 81 F CB 1.876 40.886 39.000 0.017 0.000 1.209 81 F HN 0.216 nan 8.300 nan 0.000 0.462 82 S N 0.465 116.278 115.700 0.188 0.000 2.608 82 S HA 0.371 4.841 4.470 -0.000 0.000 0.261 82 S C 1.299 175.967 174.600 0.113 0.000 1.314 82 S CA -0.181 58.088 58.200 0.115 0.000 0.992 82 S CB 0.996 64.243 63.200 0.078 0.000 0.935 82 S HN 0.921 nan 8.310 nan 0.000 0.564 83 G N 0.532 109.375 108.800 0.072 0.000 2.459 83 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 83 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 83 G C 1.272 176.198 174.900 0.043 0.000 1.183 83 G CA 1.354 46.485 45.100 0.051 0.000 0.776 83 G HN 0.751 nan 8.290 nan 0.000 0.552 84 T N 1.475 116.056 114.554 0.044 0.000 2.821 84 T HA 0.127 4.477 4.350 -0.000 0.000 0.267 84 T C 2.799 177.528 174.700 0.048 0.000 1.046 84 T CA 1.334 63.456 62.100 0.037 0.000 1.139 84 T CB -0.338 68.549 68.868 0.033 0.000 0.871 84 T HN 0.397 nan 8.240 nan 0.000 0.454 85 A N 1.782 124.650 122.820 0.081 0.000 1.841 85 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 85 A C 2.183 179.820 177.584 0.088 0.000 1.199 85 A CA 2.169 54.277 52.037 0.118 0.000 0.621 85 A CB -0.928 18.192 19.000 0.200 0.000 0.835 85 A HN 0.595 nan 8.150 nan 0.000 0.445 86 E N -1.143 119.097 120.200 0.068 0.000 2.130 86 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 86 E C 1.995 178.542 176.600 -0.088 0.000 0.998 86 E CA 1.864 58.193 56.400 -0.118 0.000 0.806 86 E CB -0.227 29.387 29.700 -0.143 0.000 0.738 86 E HN 0.586 nan 8.360 nan 0.000 0.459 87 T N 0.510 115.045 114.554 -0.031 0.000 2.668 87 T HA -0.118 4.232 4.350 -0.000 0.000 0.262 87 T C 1.677 176.365 174.700 -0.020 0.000 1.045 87 T CA 1.503 63.588 62.100 -0.026 0.000 1.152 87 T CB -0.131 68.732 68.868 -0.008 0.000 0.864 87 T HN 0.173 nan 8.240 nan 0.000 0.419 88 K N 0.495 120.894 120.400 -0.002 0.000 2.103 88 K HA -0.037 4.283 4.320 -0.000 0.000 0.207 88 K C 2.214 178.813 176.600 -0.001 0.000 1.048 88 K CA 1.138 57.428 56.287 0.004 0.000 0.930 88 K CB -0.355 32.156 32.500 0.018 0.000 0.716 88 K HN 0.354 nan 8.250 nan 0.000 0.444 89 I N 1.422 121.988 120.570 -0.006 0.000 2.133 89 I HA -0.273 3.896 4.170 -0.000 0.000 0.238 89 I C 1.619 177.715 176.117 -0.036 0.000 1.074 89 I CA 1.275 62.567 61.300 -0.014 0.000 1.342 89 I CB -0.330 37.656 38.000 -0.023 0.000 1.053 89 I HN 0.100 nan 8.210 nan 0.000 0.404 90 D N 0.574 120.935 120.400 -0.065 0.000 2.315 90 D HA -0.213 4.427 4.640 -0.000 0.000 0.211 90 D C 2.167 178.446 176.300 -0.035 0.000 0.977 90 D CA 1.024 54.988 54.000 -0.060 0.000 0.894 90 D CB -0.216 40.539 40.800 -0.076 0.000 0.910 90 D HN 0.475 nan 8.370 nan 0.000 0.490 91 Q N -0.477 119.307 119.800 -0.025 0.000 2.172 91 Q HA -0.065 4.275 4.340 -0.000 0.000 0.200 91 Q C 2.067 178.060 176.000 -0.012 0.000 0.964 91 Q CA 1.177 56.970 55.803 -0.016 0.000 0.855 91 Q CB 0.394 29.125 28.738 -0.011 0.000 0.918 91 Q HN 0.384 nan 8.270 nan 0.000 0.444 92 V N -5.881 114.027 119.914 -0.010 0.000 3.548 92 V HA 0.501 4.621 4.120 -0.000 0.000 0.279 92 V C 0.605 176.696 176.094 -0.004 0.000 1.446 92 V CA 0.459 62.756 62.300 -0.005 0.000 1.023 92 V CB 0.780 32.602 31.823 -0.000 0.000 0.820 92 V HN 0.208 nan 8.190 nan 0.000 0.438 93 G N 0.104 108.899 108.800 -0.009 0.000 3.111 93 G HA2 0.585 4.545 3.960 -0.000 0.000 0.158 93 G HA3 0.585 4.545 3.960 -0.000 0.000 0.158 93 G C -1.432 173.456 174.900 -0.021 0.000 1.161 93 G CA 0.084 45.180 45.100 -0.006 0.000 1.025 93 G HN 0.308 nan 8.290 nan 0.000 0.619 94 E N -0.446 119.741 120.200 -0.021 0.000 2.287 94 E HA 0.567 4.917 4.350 -0.000 0.000 0.274 94 E C -0.861 175.695 176.600 -0.073 0.000 0.896 94 E CA -0.853 55.519 56.400 -0.047 0.000 0.788 94 E CB 1.849 31.533 29.700 -0.027 0.000 1.244 94 E HN 0.708 nan 8.360 nan 0.000 0.408 95 A N 3.672 126.378 122.820 -0.191 0.000 2.276 95 A HA 0.574 4.894 4.320 -0.000 0.000 0.300 95 A C -0.716 176.676 177.584 -0.320 0.000 1.235 95 A CA -0.383 51.398 52.037 -0.426 0.000 0.867 95 A CB 0.698 19.170 19.000 -0.879 0.000 1.137 95 A HN 0.337 nan 8.150 nan 0.000 0.527 96 V N 2.442 122.311 119.914 -0.076 0.000 2.823 96 V HA 0.537 4.657 4.120 -0.000 0.000 0.312 96 V C 0.605 176.842 176.094 0.238 0.000 1.072 96 V CA -0.401 61.928 62.300 0.049 0.000 0.937 96 V CB 2.122 33.990 31.823 0.075 0.000 1.013 96 V HN 1.085 nan 8.190 nan 0.000 0.430 97 S N 3.377 119.177 115.700 0.167 0.000 2.580 97 S HA 0.257 4.727 4.470 -0.000 0.000 0.274 97 S C 0.798 175.456 174.600 0.096 0.000 1.329 97 S CA -0.328 57.986 58.200 0.190 0.000 1.036 97 S CB 0.941 64.203 63.200 0.105 0.000 0.919 97 S HN 0.586 nan 8.310 nan 0.000 0.515 98 L N 2.119 123.380 121.223 0.062 0.000 2.265 98 L HA 0.020 4.360 4.340 -0.000 0.000 0.215 98 L C 2.184 178.974 176.870 -0.133 0.000 1.117 98 L CA 1.760 56.587 54.840 -0.021 0.000 0.782 98 L CB -0.949 41.096 42.059 -0.023 0.000 0.914 98 L HN 0.839 nan 8.230 nan 0.000 0.441 99 E N -1.357 118.792 120.200 -0.084 0.000 2.208 99 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 99 E C 2.155 178.683 176.600 -0.119 0.000 0.988 99 E CA 0.787 57.118 56.400 -0.114 0.000 0.828 99 E CB -0.035 29.628 29.700 -0.062 0.000 0.763 99 E HN 0.573 nan 8.360 nan 0.000 0.478 100 Q N -0.096 119.662 119.800 -0.071 0.000 2.062 100 Q HA 0.027 4.367 4.340 -0.000 0.000 0.196 100 Q C 2.293 178.249 176.000 -0.072 0.000 0.967 100 Q CA 1.030 56.802 55.803 -0.052 0.000 0.832 100 Q CB -0.157 28.575 28.738 -0.009 0.000 0.899 100 Q HN 0.284 nan 8.270 nan 0.000 0.442 101 A N 1.417 124.196 122.820 -0.068 0.000 1.903 101 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 101 A C 2.049 179.512 177.584 -0.201 0.000 1.191 101 A CA 1.540 53.554 52.037 -0.039 0.000 0.638 101 A CB -0.928 18.106 19.000 0.056 0.000 0.823 101 A HN 0.358 nan 8.150 nan 0.000 0.451 102 I N -0.896 119.355 120.570 -0.532 0.000 2.423 102 I HA -0.249 3.921 4.170 -0.000 0.000 0.254 102 I C 2.525 178.476 176.117 -0.277 0.000 1.151 102 I CA 1.821 62.702 61.300 -0.698 0.000 1.421 102 I CB -0.284 37.277 38.000 -0.731 0.000 1.079 102 I HN 0.579 nan 8.210 nan 0.000 0.431 103 E N 0.907 121.009 120.200 -0.164 0.000 2.102 103 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 103 E C 1.871 178.459 176.600 -0.021 0.000 0.971 103 E CA 0.555 56.909 56.400 -0.077 0.000 0.821 103 E CB 0.196 29.859 29.700 -0.062 0.000 0.777 103 E HN 0.402 nan 8.360 nan 0.000 0.460 104 N N 1.104 119.802 118.700 -0.003 0.000 2.188 104 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 104 N C 0.488 176.047 175.510 0.080 0.000 1.018 104 N CA 0.936 54.008 53.050 0.037 0.000 0.858 104 N CB -0.102 38.412 38.487 0.046 0.000 0.989 104 N HN 0.066 nan 8.380 nan 0.000 0.426 105 N N 0.273 119.052 118.700 0.131 0.000 2.752 105 N HA 0.189 4.929 4.740 -0.000 0.000 0.260 105 N C -2.268 173.451 175.510 0.349 0.000 1.562 105 N CA -1.792 51.395 53.050 0.228 0.000 0.788 105 N CB 1.099 39.761 38.487 0.292 0.000 1.192 105 N HN -0.082 nan 8.380 nan 0.000 0.503 106 P HA -0.056 nan 4.420 nan 0.000 0.223 106 P C 0.364 177.903 177.300 0.399 0.000 1.151 106 P CA 0.987 64.237 63.100 0.250 0.000 0.787 106 P CB 0.649 32.410 31.700 0.101 0.000 0.788 107 E N -0.263 120.099 120.200 0.270 0.000 2.358 107 E HA 0.166 4.516 4.350 -0.000 0.000 0.195 107 E C 1.311 177.958 176.600 0.078 0.000 1.010 107 E CA 0.660 57.156 56.400 0.159 0.000 0.856 107 E CB -1.077 28.679 29.700 0.093 0.000 0.795 107 E HN 0.231 nan 8.360 nan 0.000 0.504 108 G N 1.511 110.406 108.800 0.158 0.000 2.350 108 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.298 108 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.298 108 G C 0.045 174.807 174.900 -0.230 0.000 1.037 108 G CA 0.493 45.420 45.100 -0.289 0.000 1.074 108 G HN 0.332 nan 8.290 nan 0.000 0.511 109 S N 0.029 115.698 115.700 -0.051 0.000 2.593 109 S HA 0.674 5.144 4.470 -0.000 0.000 0.297 109 S C 0.451 175.064 174.600 0.022 0.000 1.112 109 S CA -0.261 57.896 58.200 -0.072 0.000 1.043 109 S CB 1.241 64.450 63.200 0.014 0.000 1.054 109 S HN 0.952 nan 8.310 nan 0.000 0.516 110 H N -1.377 117.664 119.070 -0.047 0.000 2.680 110 H HA -0.115 4.441 4.556 -0.000 0.000 0.328 110 H C -0.763 174.546 175.328 -0.033 0.000 1.139 110 H CA 0.796 56.826 56.048 -0.030 0.000 1.124 110 H CB -1.607 28.152 29.762 -0.005 0.000 1.584 110 H HN 0.643 nan 8.280 nan 0.000 0.410 111 V N 1.540 121.443 119.914 -0.017 0.000 2.668 111 V HA 0.489 4.609 4.120 -0.000 0.000 0.304 111 V C -0.404 175.652 176.094 -0.064 0.000 1.071 111 V CA -0.947 61.330 62.300 -0.038 0.000 0.894 111 V CB 2.329 34.081 31.823 -0.119 0.000 1.008 111 V HN 0.460 nan 8.190 nan 0.000 0.425 112 R N 5.162 125.650 120.500 -0.020 0.000 2.255 112 R HA 0.675 5.015 4.340 -0.000 0.000 0.326 112 R C -1.370 174.916 176.300 -0.023 0.000 0.986 112 R CA -0.258 55.829 56.100 -0.022 0.000 0.847 112 R CB 1.612 31.919 30.300 0.012 0.000 1.111 112 R HN 0.579 nan 8.270 nan 0.000 0.452 113 V N 6.662 126.547 119.914 -0.048 0.000 2.488 113 V HA 0.295 4.415 4.120 -0.000 0.000 0.277 113 V C 0.124 176.201 176.094 -0.029 0.000 1.046 113 V CA -0.219 62.056 62.300 -0.041 0.000 0.986 113 V CB 0.930 32.716 31.823 -0.061 0.000 0.989 113 V HN 0.631 nan 8.190 nan 0.000 0.475 114 I N 6.367 126.934 120.570 -0.006 0.000 2.545 114 I HA 0.667 4.837 4.170 -0.000 0.000 0.292 114 I C 0.019 176.140 176.117 0.006 0.000 1.040 114 I CA -0.458 60.847 61.300 0.008 0.000 1.068 114 I CB 2.039 40.071 38.000 0.053 0.000 1.251 114 I HN 0.814 nan 8.210 nan 0.000 0.424 115 R N 0.000 120.503 120.500 0.004 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.105 56.100 0.007 0.000 0.921 115 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535