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 2otl_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 0.000 174.604 174.600 0.006 0.000 1.055 1 S CA 0.000 58.204 58.200 0.006 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 K N 1.508 121.916 120.400 0.013 0.000 2.319 2 K HA 0.400 4.720 4.320 -0.000 0.000 0.265 2 K C 0.949 177.554 176.600 0.009 0.000 1.000 2 K CA -0.308 55.988 56.287 0.015 0.000 0.943 2 K CB 0.983 33.499 32.500 0.026 0.000 0.950 2 K HN 0.689 nan 8.250 nan 0.000 0.485 3 T N 0.091 114.649 114.554 0.007 0.000 3.000 3 T HA -0.027 4.323 4.350 -0.000 0.000 0.248 3 T C 0.347 175.051 174.700 0.006 0.000 1.034 3 T CA 0.045 62.148 62.100 0.005 0.000 1.060 3 T CB 0.034 68.903 68.868 0.001 0.000 0.983 3 T HN 0.426 nan 8.240 nan 0.000 0.482 4 N N 2.367 121.073 118.700 0.009 0.000 2.431 4 N HA 0.147 4.887 4.740 -0.000 0.000 0.265 4 N C -2.099 173.416 175.510 0.008 0.000 1.184 4 N CA -1.744 51.311 53.050 0.009 0.000 0.943 4 N CB 1.688 40.183 38.487 0.013 0.000 1.080 4 N HN 0.079 nan 8.380 nan 0.000 0.477 5 P HA -0.056 nan 4.420 nan 0.000 0.218 5 P C 0.938 178.238 177.300 -0.000 0.000 1.149 5 P CA 1.152 64.253 63.100 0.002 0.000 0.817 5 P CB 0.348 32.048 31.700 0.001 0.000 0.785 6 R N -0.943 119.558 120.500 0.001 0.000 2.075 6 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 6 R C 2.169 178.466 176.300 -0.005 0.000 1.126 6 R CA 0.941 57.039 56.100 -0.003 0.000 0.963 6 R CB -1.442 28.858 30.300 0.000 0.000 0.858 6 R HN 0.200 nan 8.270 nan 0.000 0.435 7 L N 1.188 122.413 121.223 0.002 0.000 2.017 7 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 7 L C 2.107 178.977 176.870 0.001 0.000 1.073 7 L CA 1.761 56.603 54.840 0.005 0.000 0.745 7 L CB -0.437 41.636 42.059 0.024 0.000 0.894 7 L HN -0.005 nan 8.230 nan 0.000 0.432 8 S N -0.732 114.970 115.700 0.004 0.000 2.353 8 S HA -0.209 4.261 4.470 -0.000 0.000 0.222 8 S C 2.009 176.606 174.600 -0.006 0.000 1.035 8 S CA 1.618 59.819 58.200 0.002 0.000 1.025 8 S CB -0.520 62.682 63.200 0.003 0.000 0.902 8 S HN 0.568 nan 8.310 nan 0.000 0.440 9 S N 1.581 117.275 115.700 -0.010 0.000 2.359 9 S HA -0.086 4.384 4.470 -0.000 0.000 0.224 9 S C 1.850 176.433 174.600 -0.029 0.000 1.035 9 S CA 1.217 59.406 58.200 -0.018 0.000 1.018 9 S CB -0.584 62.605 63.200 -0.018 0.000 0.876 9 S HN 0.376 nan 8.310 nan 0.000 0.448 10 L N 2.255 123.458 121.223 -0.033 0.000 1.990 10 L HA -0.079 4.261 4.340 -0.000 0.000 0.213 10 L C 1.937 178.776 176.870 -0.052 0.000 1.072 10 L CA 1.700 56.508 54.840 -0.052 0.000 0.755 10 L CB -0.776 41.253 42.059 -0.049 0.000 0.889 10 L HN 0.315 nan 8.230 nan 0.000 0.432 11 I N -0.249 120.302 120.570 -0.031 0.000 2.208 11 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 11 I C 2.574 178.682 176.117 -0.015 0.000 1.097 11 I CA 1.285 62.574 61.300 -0.019 0.000 1.363 11 I CB -0.745 37.252 38.000 -0.005 0.000 1.051 11 I HN 0.429 nan 8.210 nan 0.000 0.413 12 A N 0.427 123.237 122.820 -0.017 0.000 1.930 12 A HA -0.203 4.116 4.320 -0.000 0.000 0.217 12 A C 1.933 179.503 177.584 -0.024 0.000 1.175 12 A CA 1.821 53.850 52.037 -0.013 0.000 0.627 12 A CB -0.463 18.530 19.000 -0.012 0.000 0.815 12 A HN 0.335 nan 8.150 nan 0.000 0.443 13 D N 0.219 120.592 120.400 -0.045 0.000 2.084 13 D HA -0.118 4.522 4.640 -0.000 0.000 0.194 13 D C 1.969 178.217 176.300 -0.087 0.000 0.990 13 D CA 1.033 54.990 54.000 -0.072 0.000 0.826 13 D CB -0.488 40.250 40.800 -0.103 0.000 0.971 13 D HN 0.412 nan 8.370 nan 0.000 0.453 14 L N 0.713 121.881 121.223 -0.093 0.000 2.021 14 L HA -0.251 4.089 4.340 -0.000 0.000 0.215 14 L C 2.429 179.326 176.870 0.045 0.000 1.074 14 L CA 1.487 56.292 54.840 -0.059 0.000 0.760 14 L CB -0.273 41.783 42.059 -0.005 0.000 0.889 14 L HN 0.022 nan 8.230 nan 0.000 0.433 15 K N -0.840 119.579 120.400 0.031 0.000 1.985 15 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 15 K C 2.349 178.977 176.600 0.046 0.000 1.047 15 K CA 1.713 58.028 56.287 0.046 0.000 0.932 15 K CB -0.452 32.064 32.500 0.026 0.000 0.716 15 K HN 0.111 nan 8.250 nan 0.000 0.439 16 S N 0.429 116.141 115.700 0.020 0.000 2.392 16 S HA -0.252 4.218 4.470 -0.000 0.000 0.232 16 S C 1.958 176.580 174.600 0.037 0.000 1.041 16 S CA 1.567 59.778 58.200 0.018 0.000 1.026 16 S CB -0.240 62.958 63.200 -0.003 0.000 0.845 16 S HN 0.415 nan 8.310 nan 0.000 0.465 17 A N 1.034 123.881 122.820 0.045 0.000 1.872 17 A HA 0.359 4.678 4.320 -0.000 0.000 0.214 17 A C 2.489 180.189 177.584 0.195 0.000 1.187 17 A CA 1.576 53.676 52.037 0.105 0.000 0.614 17 A CB -1.406 17.623 19.000 0.050 0.000 0.826 17 A HN 0.762 nan 8.150 nan 0.000 0.442 18 A N -0.031 122.921 122.820 0.220 0.000 1.948 18 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 18 A C 2.265 179.905 177.584 0.094 0.000 1.177 18 A CA 1.814 53.957 52.037 0.177 0.000 0.636 18 A CB -0.407 18.685 19.000 0.154 0.000 0.815 18 A HN 0.584 nan 8.150 nan 0.000 0.449 19 R N -0.828 119.717 120.500 0.075 0.000 2.057 19 R HA 0.028 4.367 4.340 -0.000 0.000 0.224 19 R C 2.615 178.941 176.300 0.043 0.000 1.136 19 R CA 1.304 57.433 56.100 0.047 0.000 0.968 19 R CB -0.448 29.873 30.300 0.036 0.000 0.863 19 R HN 0.469 nan 8.270 nan 0.000 0.433 20 S N 0.799 116.528 115.700 0.048 0.000 2.361 20 S HA -0.062 4.407 4.470 -0.000 0.000 0.214 20 S C 1.129 175.758 174.600 0.048 0.000 1.034 20 S CA 0.985 59.210 58.200 0.041 0.000 1.025 20 S CB -0.154 63.069 63.200 0.038 0.000 0.996 20 S HN 0.198 nan 8.310 nan 0.000 0.422 21 S N 0.317 116.059 115.700 0.070 0.000 2.626 21 S HA 0.386 4.856 4.470 -0.000 0.000 0.257 21 S C 1.394 176.029 174.600 0.059 0.000 1.288 21 S CA -0.081 58.162 58.200 0.073 0.000 0.980 21 S CB 0.413 63.681 63.200 0.113 0.000 0.975 21 S HN 0.557 nan 8.310 nan 0.000 0.577 22 G N -0.210 108.614 108.800 0.040 0.000 3.181 22 G HA2 0.347 4.307 3.960 -0.000 0.000 0.219 22 G HA3 0.347 4.307 3.960 -0.000 0.000 0.219 22 G C 0.557 175.446 174.900 -0.018 0.000 1.182 22 G CA -0.106 45.000 45.100 0.009 0.000 0.791 22 G HN 0.778 nan 8.290 nan 0.000 0.537 23 G N -0.750 108.050 108.800 -0.000 0.000 2.380 23 G HA2 0.442 4.402 3.960 -0.000 0.000 0.242 23 G HA3 0.442 4.402 3.960 -0.000 0.000 0.242 23 G C 0.717 175.551 174.900 -0.110 0.000 1.298 23 G CA 0.369 45.400 45.100 -0.114 0.000 0.878 23 G HN 0.429 nan 8.290 nan 0.000 0.542 24 A N 1.416 124.115 122.820 -0.201 0.000 2.390 24 A HA 0.306 4.626 4.320 -0.000 0.000 0.225 24 A C 2.081 179.565 177.584 -0.167 0.000 1.232 24 A CA 0.967 52.925 52.037 -0.131 0.000 0.964 24 A CB 0.136 19.072 19.000 -0.107 0.000 1.064 24 A HN 1.265 nan 8.150 nan 0.000 0.525 25 V N -3.945 115.763 119.914 -0.345 0.000 2.591 25 V HA -0.102 4.018 4.120 -0.000 0.000 0.249 25 V C 2.006 178.022 176.094 -0.132 0.000 1.053 25 V CA 1.167 63.264 62.300 -0.338 0.000 1.068 25 V CB -1.409 30.060 31.823 -0.589 0.000 0.689 25 V HN 0.657 nan 8.190 nan 0.000 0.462 26 W N 1.709 122.998 121.300 -0.018 0.000 2.355 26 W HA 0.107 4.767 4.660 -0.000 0.000 0.309 26 W C 2.693 179.199 176.519 -0.022 0.000 1.206 26 W CA 0.575 57.908 57.345 -0.019 0.000 1.284 26 W CB -0.731 28.722 29.460 -0.012 0.000 1.145 26 W HN 0.336 nan 8.180 nan 0.000 0.502 27 G N -0.252 108.668 108.800 0.199 0.000 2.443 27 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 27 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 27 G C 0.853 175.789 174.900 0.060 0.000 1.131 27 G CA 1.472 46.635 45.100 0.104 0.000 0.775 27 G HN 0.235 nan 8.290 nan 0.000 0.547 28 D N -0.462 119.962 120.400 0.040 0.000 2.103 28 D HA -0.056 4.584 4.640 -0.000 0.000 0.199 28 D C 2.611 178.925 176.300 0.023 0.000 0.978 28 D CA 0.574 54.580 54.000 0.011 0.000 0.829 28 D CB 0.058 40.843 40.800 -0.026 0.000 0.981 28 D HN 0.085 nan 8.370 nan 0.000 0.464 29 V N 0.642 120.593 119.914 0.061 0.000 2.427 29 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 29 V C 2.440 178.546 176.094 0.019 0.000 1.051 29 V CA 1.675 64.006 62.300 0.053 0.000 1.048 29 V CB -0.708 31.201 31.823 0.143 0.000 0.666 29 V HN 0.313 nan 8.190 nan 0.000 0.456 30 A N -0.405 122.446 122.820 0.051 0.000 1.940 30 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 30 A C 2.139 179.728 177.584 0.008 0.000 1.176 30 A CA 1.964 54.016 52.037 0.024 0.000 0.631 30 A CB -0.461 18.566 19.000 0.045 0.000 0.814 30 A HN 0.635 nan 8.150 nan 0.000 0.446 31 E N -1.203 119.006 120.200 0.014 0.000 2.204 31 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 31 E C 2.199 178.805 176.600 0.010 0.000 0.989 31 E CA 1.008 57.416 56.400 0.013 0.000 0.824 31 E CB -0.037 29.671 29.700 0.013 0.000 0.756 31 E HN 0.483 nan 8.360 nan 0.000 0.477 32 R N 1.143 121.634 120.500 -0.016 0.000 2.100 32 R HA 0.000 4.340 4.340 -0.000 0.000 0.220 32 R C 1.886 178.133 176.300 -0.088 0.000 1.091 32 R CA 0.988 57.069 56.100 -0.030 0.000 0.986 32 R CB -0.458 29.804 30.300 -0.063 0.000 0.888 32 R HN 0.139 nan 8.270 nan 0.000 0.444 33 L N 0.370 121.493 121.223 -0.167 0.000 2.201 33 L HA -0.039 4.301 4.340 -0.000 0.000 0.212 33 L C 1.953 178.873 176.870 0.083 0.000 1.105 33 L CA 1.385 56.087 54.840 -0.230 0.000 0.775 33 L CB -0.392 41.566 42.059 -0.168 0.000 0.913 33 L HN 0.320 nan 8.230 nan 0.000 0.440 34 E N 0.102 120.343 120.200 0.068 0.000 2.216 34 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 34 E C 0.588 177.256 176.600 0.112 0.000 0.988 34 E CA 0.331 56.779 56.400 0.081 0.000 0.834 34 E CB 0.260 29.986 29.700 0.044 0.000 0.772 34 E HN 0.424 nan 8.360 nan 0.000 0.479 35 K N 1.385 121.871 120.400 0.144 0.000 2.230 35 K HA 0.107 4.427 4.320 -0.000 0.000 0.253 35 K C -2.499 174.176 176.600 0.126 0.000 1.008 35 K CA -1.675 54.687 56.287 0.124 0.000 0.910 35 K CB -0.022 32.547 32.500 0.115 0.000 0.994 35 K HN -0.183 nan 8.250 nan 0.000 0.495 36 P HA -0.051 nan 4.420 nan 0.000 0.263 36 P C -0.017 177.070 177.300 -0.355 0.000 1.175 36 P CA 0.437 63.471 63.100 -0.110 0.000 0.761 36 P CB 0.454 32.114 31.700 -0.066 0.000 0.794 37 R N 3.078 123.270 120.500 -0.514 0.000 2.133 37 R HA -0.255 4.085 4.340 -0.000 0.000 0.247 37 R C 2.241 178.274 176.300 -0.445 0.000 1.151 37 R CA 1.989 57.613 56.100 -0.793 0.000 0.971 37 R CB -0.414 29.669 30.300 -0.361 0.000 0.866 37 R HN 0.575 nan 8.270 nan 0.000 0.447 38 R N 0.273 120.640 120.500 -0.221 0.000 2.152 38 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 38 R C 1.841 178.108 176.300 -0.055 0.000 1.117 38 R CA 1.839 57.877 56.100 -0.104 0.000 0.981 38 R CB -0.754 29.507 30.300 -0.065 0.000 0.870 38 R HN 0.234 nan 8.270 nan 0.000 0.451 39 T N -2.483 112.043 114.554 -0.047 0.000 3.067 39 T HA 0.014 4.364 4.350 -0.000 0.000 0.257 39 T C 0.617 175.404 174.700 0.145 0.000 1.105 39 T CA -0.094 62.034 62.100 0.047 0.000 1.104 39 T CB -0.468 68.440 68.868 0.066 0.000 0.925 39 T HN 0.378 nan 8.240 nan 0.000 0.498 40 H N 1.302 120.367 119.070 -0.010 0.000 2.822 40 H HA 0.462 5.018 4.556 -0.000 0.000 0.373 40 H C 0.656 175.975 175.328 -0.015 0.000 1.223 40 H CA -0.511 55.529 56.048 -0.013 0.000 1.436 40 H CB 0.432 30.184 29.762 -0.017 0.000 1.439 40 H HN 0.439 nan 8.280 nan 0.000 0.618 41 A N 1.449 124.325 122.820 0.094 0.000 2.340 41 A HA 0.209 4.529 4.320 -0.000 0.000 0.268 41 A C -0.205 177.396 177.584 0.027 0.000 1.100 41 A CA -0.522 51.538 52.037 0.038 0.000 0.803 41 A CB 0.298 19.301 19.000 0.004 0.000 1.043 41 A HN 0.827 nan 8.150 nan 0.000 0.488 42 E N 1.454 121.666 120.200 0.021 0.000 2.731 42 E HA 0.389 4.739 4.350 -0.000 0.000 0.248 42 E C -1.365 175.245 176.600 0.018 0.000 1.084 42 E CA -0.359 56.050 56.400 0.015 0.000 0.776 42 E CB 1.481 31.192 29.700 0.019 0.000 1.404 42 E HN 0.428 nan 8.360 nan 0.000 0.395 43 V N 1.224 121.146 119.914 0.014 0.000 2.435 43 V HA 0.374 4.494 4.120 -0.000 0.000 0.290 43 V C 0.279 176.396 176.094 0.038 0.000 1.030 43 V CA -1.094 61.224 62.300 0.030 0.000 0.881 43 V CB 1.290 33.133 31.823 0.034 0.000 0.983 43 V HN 0.475 nan 8.190 nan 0.000 0.445 44 N N 2.745 121.472 118.700 0.045 0.000 2.495 44 N HA 0.445 5.185 4.740 -0.000 0.000 0.280 44 N C 1.164 176.707 175.510 0.055 0.000 1.168 44 N CA -0.642 52.437 53.050 0.048 0.000 0.978 44 N CB 2.397 40.907 38.487 0.039 0.000 1.191 44 N HN 0.558 nan 8.380 nan 0.000 0.497 45 L N 0.770 122.027 121.223 0.057 0.000 2.137 45 L HA -0.195 4.145 4.340 -0.000 0.000 0.213 45 L C 2.360 179.253 176.870 0.039 0.000 1.085 45 L CA 1.553 56.426 54.840 0.055 0.000 0.760 45 L CB -0.835 41.254 42.059 0.050 0.000 0.893 45 L HN 0.713 nan 8.230 nan 0.000 0.434 46 G N -0.401 108.416 108.800 0.029 0.000 2.475 46 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.220 46 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.220 46 G C 1.818 176.721 174.900 0.005 0.000 1.125 46 G CA 0.757 45.863 45.100 0.010 0.000 0.755 46 G HN 0.313 nan 8.290 nan 0.000 0.565 47 R N -0.192 120.334 120.500 0.044 0.000 2.080 47 R HA 0.175 4.515 4.340 -0.000 0.000 0.222 47 R C 2.568 178.931 176.300 0.105 0.000 1.107 47 R CA 0.500 56.654 56.100 0.090 0.000 0.980 47 R CB -0.226 30.164 30.300 0.151 0.000 0.879 47 R HN 0.393 nan 8.270 nan 0.000 0.439 48 I N 0.971 121.596 120.570 0.091 0.000 2.335 48 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 48 I C 2.236 178.387 176.117 0.056 0.000 1.129 48 I CA 1.275 62.631 61.300 0.093 0.000 1.402 48 I CB -0.250 37.803 38.000 0.089 0.000 1.069 48 I HN 0.264 nan 8.210 nan 0.000 0.424 49 E N 1.508 121.718 120.200 0.016 0.000 2.072 49 E HA -0.222 4.128 4.350 -0.000 0.000 0.190 49 E C 2.286 178.841 176.600 -0.074 0.000 0.982 49 E CA 1.232 57.622 56.400 -0.016 0.000 0.803 49 E CB -0.167 29.520 29.700 -0.022 0.000 0.755 49 E HN 0.222 nan 8.360 nan 0.000 0.453 50 R N -1.367 119.035 120.500 -0.163 0.000 2.148 50 R HA -0.097 4.243 4.340 -0.000 0.000 0.227 50 R C 0.976 176.975 176.300 -0.503 0.000 1.103 50 R CA 1.413 57.274 56.100 -0.398 0.000 0.983 50 R CB -0.027 29.894 30.300 -0.631 0.000 0.874 50 R HN 0.346 nan 8.270 nan 0.000 0.451 51 Y N -1.478 118.831 120.300 0.015 0.000 2.471 51 Y HA 0.417 4.967 4.550 -0.000 0.000 0.249 51 Y C 0.644 176.553 175.900 0.016 0.000 1.116 51 Y CA -0.393 57.715 58.100 0.013 0.000 1.240 51 Y CB 0.768 39.234 38.460 0.011 0.000 1.251 51 Y HN 0.050 nan 8.280 nan 0.000 0.527 52 A N 1.329 124.226 122.820 0.128 0.000 2.246 52 A HA 0.667 4.987 4.320 -0.000 0.000 0.291 52 A C -0.183 177.440 177.584 0.065 0.000 1.103 52 A CA -0.252 51.841 52.037 0.094 0.000 0.844 52 A CB 0.531 19.579 19.000 0.080 0.000 1.136 52 A HN 0.358 nan 8.150 nan 0.000 0.500 53 Q N -0.483 119.351 119.800 0.057 0.000 2.472 53 Q HA 0.472 4.811 4.340 -0.000 0.000 0.281 53 Q C -1.359 174.666 176.000 0.040 0.000 0.997 53 Q CA -0.754 55.075 55.803 0.043 0.000 0.828 53 Q CB 0.957 29.722 28.738 0.045 0.000 1.443 53 Q HN 0.672 nan 8.270 nan 0.000 0.390 54 E N 1.185 121.402 120.200 0.029 0.000 2.418 54 E HA -0.046 4.304 4.350 -0.000 0.000 0.261 54 E C -0.511 176.102 176.600 0.022 0.000 1.070 54 E CA 0.599 57.013 56.400 0.023 0.000 0.931 54 E CB 0.274 29.982 29.700 0.013 0.000 0.954 54 E HN 0.675 nan 8.360 nan 0.000 0.439 55 D N 1.351 121.760 120.400 0.015 0.000 3.012 55 D HA -0.207 4.433 4.640 -0.000 0.000 0.222 55 D C -0.412 175.904 176.300 0.027 0.000 1.167 55 D CA 1.243 55.244 54.000 0.000 0.000 0.854 55 D CB -0.661 40.120 40.800 -0.031 0.000 1.107 55 D HN 0.526 nan 8.370 nan 0.000 0.421 56 E N 0.476 120.709 120.200 0.055 0.000 2.316 56 E HA 0.211 4.561 4.350 -0.000 0.000 0.254 56 E C -0.903 175.744 176.600 0.078 0.000 0.902 56 E CA -0.347 56.102 56.400 0.083 0.000 0.801 56 E CB 0.924 30.670 29.700 0.078 0.000 1.270 56 E HN -0.157 nan 8.360 nan 0.000 0.414 57 T N 2.623 117.232 114.554 0.090 0.000 2.829 57 T HA 0.052 4.402 4.350 -0.000 0.000 0.293 57 T C 0.210 174.967 174.700 0.094 0.000 0.970 57 T CA -0.151 62.009 62.100 0.100 0.000 1.168 57 T CB 0.627 69.573 68.868 0.130 0.000 0.911 57 T HN 0.189 nan 8.240 nan 0.000 0.535 58 V N 5.463 125.436 119.914 0.099 0.000 2.427 58 V HA 0.143 4.263 4.120 -0.000 0.000 0.268 58 V C 0.324 176.480 176.094 0.105 0.000 1.046 58 V CA -0.348 62.008 62.300 0.093 0.000 0.970 58 V CB 0.945 32.827 31.823 0.099 0.000 1.001 58 V HN 0.661 nan 8.190 nan 0.000 0.476 59 V N 6.870 126.834 119.914 0.084 0.000 2.328 59 V HA 0.322 4.442 4.120 -0.000 0.000 0.278 59 V C -0.011 176.114 176.094 0.052 0.000 1.021 59 V CA -0.425 61.934 62.300 0.098 0.000 0.838 59 V CB 1.793 33.694 31.823 0.129 0.000 0.999 59 V HN 0.592 nan 8.190 nan 0.000 0.447 60 V N 8.658 128.588 119.914 0.026 0.000 2.350 60 V HA 0.329 4.449 4.120 -0.000 0.000 0.276 60 V C -1.643 174.425 176.094 -0.044 0.000 1.028 60 V CA -1.451 60.837 62.300 -0.020 0.000 0.860 60 V CB 1.906 33.693 31.823 -0.060 0.000 0.990 60 V HN 0.759 nan 8.190 nan 0.000 0.453 61 P HA 0.278 nan 4.420 nan 0.000 0.226 61 P C 0.408 177.628 177.300 -0.134 0.000 1.758 61 P CA 0.552 63.605 63.100 -0.077 0.000 0.896 61 P CB 0.580 32.243 31.700 -0.062 0.000 1.784 62 G N -0.143 108.587 108.800 -0.116 0.000 2.947 62 G HA2 0.217 4.176 3.960 -0.000 0.000 0.115 62 G HA3 0.217 4.176 3.960 -0.000 0.000 0.115 62 G C -1.549 173.282 174.900 -0.115 0.000 1.214 62 G CA -0.333 44.713 45.100 -0.090 0.000 1.324 62 G HN 0.218 nan 8.290 nan 0.000 0.645 63 K N -0.065 120.279 120.400 -0.094 0.000 2.469 63 K HA 0.669 4.989 4.320 -0.000 0.000 0.254 63 K C -1.463 175.063 176.600 -0.123 0.000 0.939 63 K CA -0.560 55.640 56.287 -0.146 0.000 0.812 63 K CB 2.654 35.110 32.500 -0.073 0.000 1.301 63 K HN 0.279 nan 8.250 nan 0.000 0.433 64 V N 4.982 124.787 119.914 -0.181 0.000 2.427 64 V HA 0.441 4.561 4.120 -0.000 0.000 0.286 64 V C -0.191 175.927 176.094 0.040 0.000 1.034 64 V CA -0.801 61.470 62.300 -0.049 0.000 0.893 64 V CB 1.219 33.038 31.823 -0.006 0.000 0.982 64 V HN 0.633 nan 8.190 nan 0.000 0.452 65 L N 2.891 124.146 121.223 0.053 0.000 2.330 65 L HA 0.623 4.963 4.340 -0.000 0.000 0.271 65 L C 1.345 178.257 176.870 0.069 0.000 1.013 65 L CA -0.623 54.253 54.840 0.060 0.000 0.816 65 L CB 1.524 43.606 42.059 0.039 0.000 1.287 65 L HN 0.734 nan 8.230 nan 0.000 0.435 66 G N 0.192 109.030 108.800 0.063 0.000 3.332 66 G HA2 0.015 3.975 3.960 -0.000 0.000 0.242 66 G HA3 0.015 3.975 3.960 -0.000 0.000 0.242 66 G C 0.374 175.298 174.900 0.039 0.000 1.276 66 G CA -0.000 45.132 45.100 0.054 0.000 0.988 66 G HN 0.408 nan 8.290 nan 0.000 0.517 67 S N -0.026 115.696 115.700 0.037 0.000 2.537 67 S HA 0.626 5.096 4.470 -0.000 0.000 0.275 67 S C 0.743 175.359 174.600 0.026 0.000 1.272 67 S CA 0.647 58.864 58.200 0.028 0.000 1.050 67 S CB 0.861 64.076 63.200 0.025 0.000 0.961 67 S HN 1.334 nan 8.310 nan 0.000 0.496 68 G N 1.812 110.624 108.800 0.020 0.000 2.710 68 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.668 68 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.668 68 G C -1.124 173.785 174.900 0.014 0.000 1.320 68 G CA -0.580 44.529 45.100 0.015 0.000 0.860 68 G HN 0.906 nan 8.290 nan 0.000 0.538 69 V N 0.258 120.177 119.914 0.008 0.000 2.483 69 V HA 0.725 4.845 4.120 -0.000 0.000 0.295 69 V C 0.142 176.240 176.094 0.007 0.000 1.035 69 V CA -0.599 61.705 62.300 0.007 0.000 0.896 69 V CB 1.508 33.332 31.823 0.001 0.000 0.986 69 V HN 1.156 nan 8.190 nan 0.000 0.447 70 L N 4.091 125.321 121.223 0.010 0.000 2.325 70 L HA 0.501 4.841 4.340 -0.000 0.000 0.281 70 L C 0.494 177.368 176.870 0.007 0.000 1.004 70 L CA 0.675 55.523 54.840 0.012 0.000 0.823 70 L CB 1.673 43.747 42.059 0.024 0.000 1.236 70 L HN 0.729 nan 8.230 nan 0.000 0.415 71 Q N 2.577 122.378 119.800 0.003 0.000 2.471 71 Q HA 0.221 4.561 4.340 -0.000 0.000 0.241 71 Q C -0.160 175.841 176.000 0.002 0.000 0.886 71 Q CA -0.033 55.770 55.803 0.000 0.000 0.953 71 Q CB 0.576 29.311 28.738 -0.004 0.000 1.108 71 Q HN 0.560 nan 8.270 nan 0.000 0.575 72 K N 2.318 122.721 120.400 0.005 0.000 2.489 72 K HA -0.048 4.272 4.320 -0.000 0.000 0.278 72 K C -0.301 176.306 176.600 0.012 0.000 1.000 72 K CA 0.138 56.431 56.287 0.009 0.000 1.012 72 K CB 0.296 32.804 32.500 0.013 0.000 0.903 72 K HN -0.047 nan 8.250 nan 0.000 0.485 73 D N 3.587 123.993 120.400 0.010 0.000 2.608 73 D HA 0.072 4.712 4.640 -0.000 0.000 0.224 73 D C -0.629 175.681 176.300 0.016 0.000 1.123 73 D CA -0.449 53.556 54.000 0.009 0.000 1.030 73 D CB -0.201 40.602 40.800 0.005 0.000 1.093 73 D HN 0.254 nan 8.370 nan 0.000 0.497 74 V N -0.203 119.726 119.914 0.025 0.000 2.769 74 V HA 0.658 4.778 4.120 -0.000 0.000 0.312 74 V C 0.401 176.521 176.094 0.043 0.000 1.058 74 V CA -0.804 61.518 62.300 0.038 0.000 0.952 74 V CB 1.738 33.591 31.823 0.050 0.000 1.019 74 V HN 0.143 nan 8.190 nan 0.000 0.445 75 T N 3.102 117.689 114.554 0.055 0.000 2.733 75 T HA 0.540 4.890 4.350 -0.000 0.000 0.294 75 T C -0.222 174.541 174.700 0.105 0.000 0.956 75 T CA -0.126 62.014 62.100 0.066 0.000 0.987 75 T CB 0.899 69.806 68.868 0.065 0.000 0.920 75 T HN 0.658 nan 8.240 nan 0.000 0.470 76 V N 3.236 123.231 119.914 0.135 0.000 2.394 76 V HA 0.708 4.828 4.120 -0.000 0.000 0.282 76 V C 0.232 176.521 176.094 0.324 0.000 1.031 76 V CA -0.925 61.509 62.300 0.222 0.000 0.881 76 V CB 1.256 33.253 31.823 0.289 0.000 0.982 76 V HN 1.005 nan 8.190 nan 0.000 0.451 77 A N 4.332 127.303 122.820 0.252 0.000 2.287 77 A HA 0.957 5.277 4.320 -0.000 0.000 0.317 77 A C -0.060 177.578 177.584 0.090 0.000 1.220 77 A CA -0.024 52.151 52.037 0.230 0.000 0.835 77 A CB 1.135 20.254 19.000 0.198 0.000 1.180 77 A HN 1.337 nan 8.150 nan 0.000 0.500 78 A N 1.743 124.534 122.820 -0.049 0.000 2.564 78 A HA 0.668 4.988 4.320 -0.000 0.000 0.288 78 A C 0.579 178.013 177.584 -0.249 0.000 1.164 78 A CA -0.123 51.730 52.037 -0.306 0.000 0.712 78 A CB 0.185 18.726 19.000 -0.766 0.000 1.303 78 A HN 1.021 nan 8.150 nan 0.000 0.418 79 V N 0.073 119.851 119.914 -0.226 0.000 2.453 79 V HA 0.067 4.187 4.120 -0.000 0.000 0.247 79 V C 0.572 176.587 176.094 -0.132 0.000 1.048 79 V CA 2.516 64.734 62.300 -0.135 0.000 1.049 79 V CB -0.520 31.241 31.823 -0.104 0.000 0.672 79 V HN 0.883 nan 8.190 nan 0.000 0.457 80 D N -2.819 117.427 120.400 -0.256 0.000 2.648 80 D HA 0.424 5.064 4.640 -0.000 0.000 0.244 80 D C -1.739 174.342 176.300 -0.365 0.000 1.244 80 D CA -0.518 53.385 54.000 -0.162 0.000 0.772 80 D CB 1.666 42.445 40.800 -0.035 0.000 1.379 80 D HN -0.054 nan 8.370 nan 0.000 0.428 81 F N 0.660 120.619 119.950 0.015 0.000 2.551 81 F HA 0.414 4.941 4.527 -0.000 0.000 0.316 81 F C 0.764 176.573 175.800 0.015 0.000 1.089 81 F CA -0.898 57.112 58.000 0.016 0.000 0.915 81 F CB 2.034 41.043 39.000 0.014 0.000 1.186 81 F HN 0.177 nan 8.300 nan 0.000 0.456 82 S N 0.733 116.549 115.700 0.193 0.000 2.576 82 S HA 0.288 4.758 4.470 -0.000 0.000 0.276 82 S C 1.317 175.988 174.600 0.119 0.000 1.339 82 S CA -0.167 58.104 58.200 0.118 0.000 1.039 82 S CB 1.242 64.492 63.200 0.083 0.000 0.902 82 S HN 0.968 nan 8.310 nan 0.000 0.516 83 G N 1.853 110.699 108.800 0.077 0.000 2.503 83 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.221 83 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.221 83 G C 1.244 176.168 174.900 0.040 0.000 1.131 83 G CA 1.433 46.565 45.100 0.052 0.000 0.756 83 G HN 0.759 nan 8.290 nan 0.000 0.572 84 T N 1.086 115.667 114.554 0.045 0.000 2.812 84 T HA 0.151 4.501 4.350 -0.000 0.000 0.264 84 T C 2.842 177.568 174.700 0.043 0.000 1.042 84 T CA 1.345 63.466 62.100 0.035 0.000 1.140 84 T CB -0.318 68.571 68.868 0.034 0.000 0.870 84 T HN 0.393 nan 8.240 nan 0.000 0.445 85 A N 1.477 124.345 122.820 0.079 0.000 1.865 85 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 85 A C 2.147 179.767 177.584 0.060 0.000 1.191 85 A CA 2.153 54.257 52.037 0.113 0.000 0.623 85 A CB -0.760 18.368 19.000 0.213 0.000 0.826 85 A HN 0.596 nan 8.150 nan 0.000 0.444 86 E N -1.037 119.176 120.200 0.021 0.000 2.118 86 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 86 E C 1.959 178.490 176.600 -0.115 0.000 0.992 86 E CA 1.732 58.032 56.400 -0.166 0.000 0.804 86 E CB -0.167 29.436 29.700 -0.163 0.000 0.741 86 E HN 0.570 nan 8.360 nan 0.000 0.458 87 T N 0.374 114.900 114.554 -0.047 0.000 2.770 87 T HA -0.076 4.274 4.350 -0.000 0.000 0.263 87 T C 1.625 176.308 174.700 -0.029 0.000 1.039 87 T CA 1.220 63.299 62.100 -0.036 0.000 1.142 87 T CB -0.063 68.796 68.868 -0.015 0.000 0.868 87 T HN 0.139 nan 8.240 nan 0.000 0.435 88 K N 0.440 120.833 120.400 -0.012 0.000 2.211 88 K HA 0.081 4.401 4.320 -0.000 0.000 0.203 88 K C 2.116 178.710 176.600 -0.010 0.000 1.050 88 K CA 0.878 57.163 56.287 -0.004 0.000 0.945 88 K CB -0.183 32.326 32.500 0.014 0.000 0.732 88 K HN 0.361 nan 8.250 nan 0.000 0.451 89 I N 1.193 121.747 120.570 -0.026 0.000 2.235 89 I HA -0.214 3.956 4.170 -0.000 0.000 0.241 89 I C 1.380 177.466 176.117 -0.052 0.000 1.085 89 I CA 1.013 62.293 61.300 -0.034 0.000 1.378 89 I CB -0.207 37.760 38.000 -0.054 0.000 1.076 89 I HN 0.043 nan 8.210 nan 0.000 0.415 90 D N 0.748 121.099 120.400 -0.082 0.000 2.389 90 D HA -0.186 4.454 4.640 -0.000 0.000 0.221 90 D C 2.037 178.312 176.300 -0.042 0.000 0.974 90 D CA 0.915 54.873 54.000 -0.071 0.000 0.923 90 D CB -0.153 40.596 40.800 -0.085 0.000 0.892 90 D HN 0.484 nan 8.370 nan 0.000 0.518 91 Q N -0.425 119.356 119.800 -0.032 0.000 2.245 91 Q HA -0.031 4.309 4.340 -0.000 0.000 0.201 91 Q C 1.911 177.902 176.000 -0.015 0.000 0.955 91 Q CA 0.794 56.585 55.803 -0.020 0.000 0.870 91 Q CB 0.628 29.358 28.738 -0.014 0.000 0.945 91 Q HN 0.330 nan 8.270 nan 0.000 0.461 92 V N -6.221 113.685 119.914 -0.013 0.000 3.451 92 V HA 0.543 4.663 4.120 -0.000 0.000 0.288 92 V C 0.487 176.577 176.094 -0.006 0.000 1.502 92 V CA 0.341 62.636 62.300 -0.007 0.000 1.026 92 V CB 0.841 32.663 31.823 -0.002 0.000 0.840 92 V HN 0.191 nan 8.190 nan 0.000 0.437 93 G N 0.038 108.831 108.800 -0.012 0.000 2.791 93 G HA2 0.554 4.514 3.960 -0.000 0.000 0.158 93 G HA3 0.554 4.514 3.960 -0.000 0.000 0.158 93 G C -1.577 173.309 174.900 -0.024 0.000 1.193 93 G CA 0.174 45.268 45.100 -0.009 0.000 1.032 93 G HN 0.305 nan 8.290 nan 0.000 0.557 94 E N -0.528 119.657 120.200 -0.024 0.000 2.321 94 E HA 0.581 4.931 4.350 -0.000 0.000 0.278 94 E C -1.073 175.482 176.600 -0.076 0.000 0.902 94 E CA -0.897 55.472 56.400 -0.051 0.000 0.758 94 E CB 2.128 31.810 29.700 -0.029 0.000 1.213 94 E HN 0.755 nan 8.360 nan 0.000 0.426 95 A N 3.316 126.019 122.820 -0.195 0.000 2.276 95 A HA 0.629 4.949 4.320 -0.000 0.000 0.316 95 A C -0.913 176.512 177.584 -0.265 0.000 1.229 95 A CA -0.455 51.336 52.037 -0.410 0.000 0.851 95 A CB 1.012 19.442 19.000 -0.950 0.000 1.165 95 A HN 0.309 nan 8.150 nan 0.000 0.513 96 V N 2.105 122.020 119.914 0.003 0.000 2.823 96 V HA 0.553 4.673 4.120 -0.000 0.000 0.312 96 V C 0.494 176.756 176.094 0.281 0.000 1.072 96 V CA -0.394 61.967 62.300 0.101 0.000 0.937 96 V CB 2.318 34.194 31.823 0.089 0.000 1.013 96 V HN 1.109 nan 8.190 nan 0.000 0.430 97 S N 3.452 119.262 115.700 0.182 0.000 2.565 97 S HA 0.312 4.781 4.470 -0.000 0.000 0.274 97 S C 0.850 175.483 174.600 0.054 0.000 1.309 97 S CA -0.439 57.858 58.200 0.162 0.000 1.043 97 S CB 1.065 64.322 63.200 0.094 0.000 0.939 97 S HN 0.495 nan 8.310 nan 0.000 0.504 98 L N 2.298 123.525 121.223 0.006 0.000 2.129 98 L HA -0.080 4.260 4.340 -0.000 0.000 0.212 98 L C 2.386 179.144 176.870 -0.186 0.000 1.087 98 L CA 1.818 56.602 54.840 -0.093 0.000 0.757 98 L CB -1.338 40.660 42.059 -0.102 0.000 0.896 98 L HN 0.834 nan 8.230 nan 0.000 0.434 99 E N -1.257 118.870 120.200 -0.121 0.000 2.153 99 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 99 E C 2.216 178.738 176.600 -0.129 0.000 0.988 99 E CA 1.083 57.403 56.400 -0.135 0.000 0.811 99 E CB -0.096 29.558 29.700 -0.077 0.000 0.746 99 E HN 0.584 nan 8.360 nan 0.000 0.466 100 Q N -0.189 119.563 119.800 -0.079 0.000 2.049 100 Q HA 0.005 4.344 4.340 -0.000 0.000 0.198 100 Q C 2.282 178.242 176.000 -0.068 0.000 0.971 100 Q CA 1.161 56.932 55.803 -0.053 0.000 0.833 100 Q CB -0.173 28.559 28.738 -0.010 0.000 0.896 100 Q HN 0.295 nan 8.270 nan 0.000 0.434 101 A N 0.894 123.669 122.820 -0.075 0.000 2.024 101 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 101 A C 1.975 179.443 177.584 -0.192 0.000 1.164 101 A CA 1.078 53.091 52.037 -0.041 0.000 0.643 101 A CB -0.627 18.404 19.000 0.051 0.000 0.806 101 A HN 0.321 nan 8.150 nan 0.000 0.451 102 I N -1.217 119.088 120.570 -0.442 0.000 2.439 102 I HA -0.171 3.999 4.170 -0.000 0.000 0.251 102 I C 2.505 178.495 176.117 -0.212 0.000 1.139 102 I CA 1.533 62.480 61.300 -0.588 0.000 1.438 102 I CB -0.162 37.469 38.000 -0.615 0.000 1.085 102 I HN 0.518 nan 8.210 nan 0.000 0.427 103 E N 0.978 121.101 120.200 -0.128 0.000 2.086 103 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 103 E C 1.760 178.360 176.600 0.000 0.000 0.975 103 E CA 0.713 57.082 56.400 -0.051 0.000 0.813 103 E CB 0.213 29.885 29.700 -0.046 0.000 0.768 103 E HN 0.382 nan 8.360 nan 0.000 0.457 104 N N 0.970 119.678 118.700 0.014 0.000 2.331 104 N HA -0.102 4.638 4.740 -0.000 0.000 0.180 104 N C 0.350 175.917 175.510 0.094 0.000 1.019 104 N CA 0.779 53.858 53.050 0.048 0.000 0.881 104 N CB 0.048 38.565 38.487 0.050 0.000 0.972 104 N HN 0.057 nan 8.380 nan 0.000 0.435 105 N N -0.046 118.743 118.700 0.149 0.000 2.711 105 N HA 0.175 4.915 4.740 -0.000 0.000 0.263 105 N C -2.369 173.372 175.510 0.387 0.000 1.667 105 N CA -1.565 51.632 53.050 0.244 0.000 0.785 105 N CB 0.934 39.601 38.487 0.299 0.000 1.231 105 N HN -0.090 nan 8.380 nan 0.000 0.503 106 P HA -0.043 nan 4.420 nan 0.000 0.228 106 P C 0.307 177.846 177.300 0.399 0.000 1.151 106 P CA 0.922 64.216 63.100 0.323 0.000 0.770 106 P CB 0.624 32.410 31.700 0.143 0.000 0.786 107 E N -0.497 119.857 120.200 0.257 0.000 2.478 107 E HA 0.230 4.580 4.350 -0.000 0.000 0.194 107 E C 1.240 177.822 176.600 -0.030 0.000 1.045 107 E CA 0.376 56.842 56.400 0.110 0.000 0.868 107 E CB -0.897 28.843 29.700 0.066 0.000 0.885 107 E HN 0.169 nan 8.360 nan 0.000 0.505 108 G N 1.670 110.460 108.800 -0.017 0.000 2.371 108 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.299 108 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.299 108 G C 0.061 174.774 174.900 -0.313 0.000 1.014 108 G CA 0.593 45.389 45.100 -0.507 0.000 1.097 108 G HN 0.300 nan 8.290 nan 0.000 0.512 109 S N -0.010 115.628 115.700 -0.103 0.000 2.638 109 S HA 0.670 5.140 4.470 -0.000 0.000 0.298 109 S C 0.431 175.031 174.600 0.001 0.000 1.111 109 S CA -0.386 57.756 58.200 -0.097 0.000 1.027 109 S CB 1.199 64.394 63.200 -0.008 0.000 1.064 109 S HN 0.830 nan 8.310 nan 0.000 0.525 110 H N -1.318 117.722 119.070 -0.049 0.000 2.591 110 H HA -0.115 4.441 4.556 -0.000 0.000 0.325 110 H C -0.609 174.704 175.328 -0.025 0.000 1.096 110 H CA 0.825 56.856 56.048 -0.027 0.000 1.108 110 H CB -1.591 28.168 29.762 -0.005 0.000 1.590 110 H HN 0.651 nan 8.280 nan 0.000 0.399 111 V N 1.266 121.175 119.914 -0.009 0.000 2.760 111 V HA 0.616 4.736 4.120 -0.000 0.000 0.309 111 V C -0.540 175.532 176.094 -0.038 0.000 1.077 111 V CA -1.008 61.281 62.300 -0.018 0.000 0.910 111 V CB 2.669 34.435 31.823 -0.095 0.000 1.008 111 V HN 0.437 nan 8.190 nan 0.000 0.424 112 R N 4.618 125.117 120.500 -0.001 0.000 2.393 112 R HA 0.688 5.028 4.340 -0.000 0.000 0.315 112 R C -1.530 174.768 176.300 -0.003 0.000 0.952 112 R CA -0.336 55.761 56.100 -0.005 0.000 0.842 112 R CB 1.717 32.032 30.300 0.025 0.000 1.163 112 R HN 0.635 nan 8.270 nan 0.000 0.450 113 V N 6.525 126.422 119.914 -0.029 0.000 2.455 113 V HA 0.308 4.428 4.120 -0.000 0.000 0.273 113 V C 0.170 176.252 176.094 -0.021 0.000 1.045 113 V CA -0.128 62.158 62.300 -0.023 0.000 0.976 113 V CB 0.870 32.667 31.823 -0.043 0.000 0.993 113 V HN 0.612 nan 8.190 nan 0.000 0.475 114 I N 6.250 126.820 120.570 -0.001 0.000 2.545 114 I HA 0.665 4.835 4.170 -0.000 0.000 0.292 114 I C 0.003 176.121 176.117 0.001 0.000 1.040 114 I CA -0.503 60.799 61.300 0.002 0.000 1.068 114 I CB 2.147 40.176 38.000 0.049 0.000 1.251 114 I HN 0.803 nan 8.210 nan 0.000 0.424 115 R N 0.000 120.496 120.500 -0.007 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 115 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535