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 1kc8_1_P DATA FIRST_RESID 1 DATA SEQUENCE SKTNPRLSSL IADLKSAARS SGGAVWGDVA ERLEKPRRTH AEVNLGRIER DATA SEQUENCE YAQEDETVVV PGKVLGSGVL QKDVTVAAVD FSGTAETKID QVGEAVSLEQ DATA SEQUENCE AIENNPEGSH VRVIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.602 174.600 0.003 0.000 1.055 1 S CA 0.000 58.202 58.200 0.004 0.000 1.107 1 S CB 0.000 63.200 63.200 0.001 0.000 0.593 2 K N 1.001 121.406 120.400 0.008 0.000 2.202 2 K HA 0.503 4.823 4.320 -0.000 0.000 0.264 2 K C 0.745 177.349 176.600 0.006 0.000 1.010 2 K CA -0.173 56.120 56.287 0.010 0.000 0.940 2 K CB 1.091 33.604 32.500 0.021 0.000 0.983 2 K HN 0.223 nan 8.250 nan 0.000 0.475 3 T N 0.200 114.756 114.554 0.004 0.000 3.056 3 T HA -0.035 4.315 4.350 -0.000 0.000 0.241 3 T C 0.518 175.220 174.700 0.004 0.000 1.006 3 T CA 0.077 62.178 62.100 0.002 0.000 1.115 3 T CB 0.001 68.868 68.868 -0.001 0.000 0.939 3 T HN 0.449 nan 8.240 nan 0.000 0.462 4 N N 2.666 121.370 118.700 0.006 0.000 2.417 4 N HA 0.039 4.779 4.740 -0.000 0.000 0.272 4 N C -2.133 173.381 175.510 0.007 0.000 1.304 4 N CA -1.339 51.716 53.050 0.007 0.000 0.906 4 N CB 1.510 40.004 38.487 0.012 0.000 1.135 4 N HN 0.086 nan 8.380 nan 0.000 0.483 5 P HA -0.054 nan 4.420 nan 0.000 0.218 5 P C 1.061 178.361 177.300 0.000 0.000 1.149 5 P CA 1.114 64.216 63.100 0.002 0.000 0.817 5 P CB 0.357 32.057 31.700 0.001 0.000 0.785 6 R N -0.728 119.772 120.500 0.001 0.000 2.062 6 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 6 R C 2.212 178.510 176.300 -0.004 0.000 1.136 6 R CA 1.094 57.192 56.100 -0.002 0.000 0.948 6 R CB -1.610 28.691 30.300 0.001 0.000 0.845 6 R HN 0.184 nan 8.270 nan 0.000 0.430 7 L N 1.077 122.303 121.223 0.004 0.000 2.079 7 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 7 L C 2.418 179.291 176.870 0.005 0.000 1.081 7 L CA 1.803 56.648 54.840 0.008 0.000 0.752 7 L CB -0.603 41.473 42.059 0.028 0.000 0.896 7 L HN 0.055 nan 8.230 nan 0.000 0.433 8 S N -1.393 114.310 115.700 0.006 0.000 2.356 8 S HA -0.186 4.284 4.470 -0.000 0.000 0.223 8 S C 2.079 176.675 174.600 -0.005 0.000 1.032 8 S CA 1.667 59.869 58.200 0.004 0.000 1.005 8 S CB -0.379 62.824 63.200 0.004 0.000 0.867 8 S HN 0.674 nan 8.310 nan 0.000 0.449 9 S N 1.498 117.192 115.700 -0.010 0.000 2.383 9 S HA -0.026 4.444 4.470 -0.000 0.000 0.227 9 S C 1.720 176.301 174.600 -0.030 0.000 1.026 9 S CA 1.125 59.315 58.200 -0.018 0.000 0.981 9 S CB -0.561 62.629 63.200 -0.018 0.000 0.818 9 S HN 0.493 nan 8.310 nan 0.000 0.472 10 L N 2.249 123.452 121.223 -0.034 0.000 2.012 10 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 10 L C 1.872 178.708 176.870 -0.057 0.000 1.073 10 L CA 1.633 56.439 54.840 -0.056 0.000 0.748 10 L CB -0.708 41.319 42.059 -0.053 0.000 0.891 10 L HN 0.283 nan 8.230 nan 0.000 0.431 11 I N -0.331 120.219 120.570 -0.034 0.000 2.208 11 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 11 I C 2.582 178.688 176.117 -0.019 0.000 1.097 11 I CA 1.268 62.554 61.300 -0.023 0.000 1.363 11 I CB -0.630 37.367 38.000 -0.005 0.000 1.051 11 I HN 0.409 nan 8.210 nan 0.000 0.413 12 A N 0.419 123.228 122.820 -0.018 0.000 1.898 12 A HA -0.221 4.098 4.320 -0.000 0.000 0.216 12 A C 1.940 179.510 177.584 -0.024 0.000 1.181 12 A CA 1.943 53.972 52.037 -0.014 0.000 0.620 12 A CB -0.539 18.453 19.000 -0.012 0.000 0.819 12 A HN 0.347 nan 8.150 nan 0.000 0.442 13 D N 0.086 120.459 120.400 -0.045 0.000 2.144 13 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 13 D C 1.891 178.136 176.300 -0.093 0.000 0.984 13 D CA 0.900 54.858 54.000 -0.069 0.000 0.834 13 D CB -0.346 40.398 40.800 -0.093 0.000 0.955 13 D HN 0.444 nan 8.370 nan 0.000 0.465 14 L N 0.500 121.666 121.223 -0.094 0.000 2.131 14 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 14 L C 2.351 179.237 176.870 0.028 0.000 1.092 14 L CA 1.160 55.950 54.840 -0.084 0.000 0.759 14 L CB -0.120 41.917 42.059 -0.036 0.000 0.903 14 L HN -0.028 nan 8.230 nan 0.000 0.435 15 K N -0.931 119.483 120.400 0.022 0.000 2.007 15 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 15 K C 2.344 178.970 176.600 0.043 0.000 1.047 15 K CA 1.417 57.731 56.287 0.044 0.000 0.937 15 K CB -0.316 32.200 32.500 0.026 0.000 0.718 15 K HN 0.031 nan 8.250 nan 0.000 0.438 16 S N 0.448 116.158 115.700 0.018 0.000 2.420 16 S HA -0.195 4.274 4.470 -0.000 0.000 0.237 16 S C 1.878 176.501 174.600 0.038 0.000 1.023 16 S CA 1.362 59.572 58.200 0.018 0.000 0.991 16 S CB -0.168 63.032 63.200 -0.001 0.000 0.792 16 S HN 0.408 nan 8.310 nan 0.000 0.488 17 A N 0.615 123.464 122.820 0.048 0.000 1.903 17 A HA 0.441 4.761 4.320 -0.000 0.000 0.213 17 A C 2.364 180.070 177.584 0.203 0.000 1.185 17 A CA 1.275 53.378 52.037 0.109 0.000 0.628 17 A CB -1.100 17.932 19.000 0.053 0.000 0.830 17 A HN 0.639 nan 8.150 nan 0.000 0.446 18 A N -0.071 122.879 122.820 0.218 0.000 2.015 18 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 18 A C 2.233 179.874 177.584 0.095 0.000 1.163 18 A CA 1.482 53.628 52.037 0.181 0.000 0.646 18 A CB -0.332 18.768 19.000 0.166 0.000 0.806 18 A HN 0.550 nan 8.150 nan 0.000 0.448 19 R N -0.648 119.898 120.500 0.077 0.000 2.052 19 R HA 0.018 4.358 4.340 -0.000 0.000 0.224 19 R C 2.584 178.910 176.300 0.044 0.000 1.149 19 R CA 1.384 57.512 56.100 0.048 0.000 0.962 19 R CB -0.451 29.872 30.300 0.037 0.000 0.856 19 R HN 0.457 nan 8.270 nan 0.000 0.433 20 S N 0.818 116.548 115.700 0.049 0.000 2.361 20 S HA -0.063 4.407 4.470 -0.000 0.000 0.214 20 S C 1.088 175.718 174.600 0.049 0.000 1.034 20 S CA 0.930 59.155 58.200 0.042 0.000 1.025 20 S CB -0.179 63.045 63.200 0.040 0.000 0.996 20 S HN 0.196 nan 8.310 nan 0.000 0.422 21 S N 0.456 116.199 115.700 0.071 0.000 2.596 21 S HA 0.349 4.819 4.470 -0.000 0.000 0.260 21 S C 1.437 176.071 174.600 0.057 0.000 1.336 21 S CA -0.031 58.214 58.200 0.075 0.000 0.993 21 S CB 0.518 63.791 63.200 0.120 0.000 0.923 21 S HN 0.561 nan 8.310 nan 0.000 0.567 22 G N 0.107 108.928 108.800 0.035 0.000 2.956 22 G HA2 0.307 4.267 3.960 -0.000 0.000 0.207 22 G HA3 0.307 4.267 3.960 -0.000 0.000 0.207 22 G C 0.640 175.527 174.900 -0.022 0.000 1.162 22 G CA -0.027 45.076 45.100 0.005 0.000 0.796 22 G HN 0.821 nan 8.290 nan 0.000 0.527 23 G N -0.971 107.823 108.800 -0.010 0.000 2.474 23 G HA2 0.412 4.372 3.960 -0.000 0.000 0.233 23 G HA3 0.412 4.372 3.960 -0.000 0.000 0.233 23 G C 0.793 175.632 174.900 -0.101 0.000 1.278 23 G CA 0.372 45.405 45.100 -0.112 0.000 0.861 23 G HN 0.517 nan 8.290 nan 0.000 0.567 24 A N 0.941 123.645 122.820 -0.193 0.000 2.140 24 A HA 0.288 4.608 4.320 -0.000 0.000 0.199 24 A C 2.231 179.727 177.584 -0.147 0.000 1.416 24 A CA 1.129 53.093 52.037 -0.122 0.000 1.018 24 A CB -0.103 18.830 19.000 -0.113 0.000 1.117 24 A HN 1.226 nan 8.150 nan 0.000 0.480 25 V N -3.031 116.695 119.914 -0.314 0.000 2.358 25 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 25 V C 2.177 178.230 176.094 -0.068 0.000 1.047 25 V CA 1.621 63.734 62.300 -0.312 0.000 1.035 25 V CB -1.749 29.696 31.823 -0.630 0.000 0.658 25 V HN 0.680 nan 8.190 nan 0.000 0.452 26 W N 1.518 122.808 121.300 -0.016 0.000 2.338 26 W HA -0.000 4.660 4.660 -0.000 0.000 0.304 26 W C 2.707 179.214 176.519 -0.020 0.000 1.212 26 W CA 0.576 57.911 57.345 -0.016 0.000 1.264 26 W CB -0.738 28.716 29.460 -0.010 0.000 1.142 26 W HN 0.370 nan 8.180 nan 0.000 0.512 27 G N -0.246 108.678 108.800 0.205 0.000 2.422 27 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 27 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 27 G C 0.859 175.800 174.900 0.068 0.000 1.140 27 G CA 1.446 46.611 45.100 0.108 0.000 0.775 27 G HN 0.182 nan 8.290 nan 0.000 0.545 28 D N -0.264 120.165 120.400 0.049 0.000 2.117 28 D HA -0.078 4.562 4.640 -0.000 0.000 0.198 28 D C 2.656 178.975 176.300 0.031 0.000 0.982 28 D CA 0.663 54.674 54.000 0.019 0.000 0.828 28 D CB 0.041 40.832 40.800 -0.015 0.000 0.967 28 D HN 0.132 nan 8.370 nan 0.000 0.464 29 V N 0.473 120.434 119.914 0.079 0.000 2.515 29 V HA -0.151 3.969 4.120 -0.000 0.000 0.250 29 V C 2.378 178.484 176.094 0.021 0.000 1.058 29 V CA 1.523 63.862 62.300 0.065 0.000 1.064 29 V CB -0.638 31.285 31.823 0.167 0.000 0.675 29 V HN 0.259 nan 8.190 nan 0.000 0.461 30 A N -0.138 122.713 122.820 0.051 0.000 1.902 30 A HA -0.237 4.082 4.320 -0.000 0.000 0.217 30 A C 2.168 179.755 177.584 0.004 0.000 1.181 30 A CA 1.851 53.901 52.037 0.021 0.000 0.623 30 A CB -0.415 18.610 19.000 0.041 0.000 0.818 30 A HN 0.607 nan 8.150 nan 0.000 0.443 31 E N -1.133 119.073 120.200 0.011 0.000 2.208 31 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 31 E C 2.212 178.813 176.600 0.002 0.000 0.988 31 E CA 0.998 57.404 56.400 0.010 0.000 0.828 31 E CB -0.042 29.665 29.700 0.012 0.000 0.763 31 E HN 0.448 nan 8.360 nan 0.000 0.478 32 R N 1.148 121.632 120.500 -0.026 0.000 2.119 32 R HA -0.001 4.339 4.340 -0.000 0.000 0.222 32 R C 1.819 178.036 176.300 -0.138 0.000 1.088 32 R CA 0.996 57.067 56.100 -0.049 0.000 0.984 32 R CB -0.437 29.821 30.300 -0.071 0.000 0.884 32 R HN 0.164 nan 8.270 nan 0.000 0.447 33 L N 0.180 121.282 121.223 -0.202 0.000 2.217 33 L HA 0.008 4.348 4.340 -0.000 0.000 0.211 33 L C 1.949 178.860 176.870 0.068 0.000 1.107 33 L CA 1.250 55.901 54.840 -0.315 0.000 0.783 33 L CB -0.345 41.596 42.059 -0.197 0.000 0.919 33 L HN 0.289 nan 8.230 nan 0.000 0.442 34 E N 0.115 120.350 120.200 0.059 0.000 2.274 34 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 34 E C 0.527 177.199 176.600 0.120 0.000 0.996 34 E CA 0.436 56.886 56.400 0.084 0.000 0.840 34 E CB 0.265 29.991 29.700 0.044 0.000 0.772 34 E HN 0.406 nan 8.360 nan 0.000 0.491 35 K N 1.224 121.719 120.400 0.159 0.000 2.138 35 K HA 0.151 4.471 4.320 -0.000 0.000 0.251 35 K C -2.515 174.174 176.600 0.148 0.000 1.015 35 K CA -1.877 54.493 56.287 0.139 0.000 0.917 35 K CB 0.150 32.722 32.500 0.121 0.000 1.021 35 K HN -0.203 nan 8.250 nan 0.000 0.485 36 P HA -0.069 nan 4.420 nan 0.000 0.263 36 P C 0.064 177.186 177.300 -0.297 0.000 1.175 36 P CA 0.499 63.548 63.100 -0.086 0.000 0.761 36 P CB 0.427 32.097 31.700 -0.049 0.000 0.794 37 R N 3.140 123.358 120.500 -0.469 0.000 2.153 37 R HA -0.270 4.070 4.340 -0.000 0.000 0.252 37 R C 2.299 178.372 176.300 -0.378 0.000 1.158 37 R CA 2.126 57.798 56.100 -0.715 0.000 0.975 37 R CB -0.381 29.709 30.300 -0.350 0.000 0.871 37 R HN 0.579 nan 8.270 nan 0.000 0.450 38 R N 0.129 120.519 120.500 -0.184 0.000 2.159 38 R HA -0.097 4.243 4.340 -0.000 0.000 0.237 38 R C 1.898 178.180 176.300 -0.030 0.000 1.131 38 R CA 1.892 57.944 56.100 -0.081 0.000 0.982 38 R CB -0.863 29.407 30.300 -0.050 0.000 0.868 38 R HN 0.252 nan 8.270 nan 0.000 0.453 39 T N -2.312 112.236 114.554 -0.011 0.000 3.088 39 T HA 0.004 4.354 4.350 -0.000 0.000 0.259 39 T C 0.601 175.403 174.700 0.170 0.000 1.122 39 T CA -0.082 62.061 62.100 0.072 0.000 1.095 39 T CB -0.469 68.453 68.868 0.090 0.000 0.930 39 T HN 0.384 nan 8.240 nan 0.000 0.508 40 H N 1.236 120.301 119.070 -0.008 0.000 2.836 40 H HA 0.474 5.030 4.556 -0.000 0.000 0.368 40 H C 0.701 176.021 175.328 -0.013 0.000 1.164 40 H CA -0.550 55.491 56.048 -0.011 0.000 1.425 40 H CB 0.514 30.266 29.762 -0.016 0.000 1.414 40 H HN 0.434 nan 8.280 nan 0.000 0.614 41 A N 1.806 124.680 122.820 0.091 0.000 2.371 41 A HA 0.173 4.493 4.320 -0.000 0.000 0.257 41 A C -0.159 177.443 177.584 0.030 0.000 1.089 41 A CA -0.411 51.650 52.037 0.040 0.000 0.794 41 A CB 0.245 19.249 19.000 0.006 0.000 1.029 41 A HN 0.826 nan 8.150 nan 0.000 0.488 42 E N 1.417 121.631 120.200 0.023 0.000 2.580 42 E HA 0.396 4.746 4.350 -0.000 0.000 0.248 42 E C -1.468 175.143 176.600 0.018 0.000 1.018 42 E CA -0.358 56.051 56.400 0.015 0.000 0.775 42 E CB 1.634 31.345 29.700 0.019 0.000 1.378 42 E HN 0.384 nan 8.360 nan 0.000 0.401 43 V N 2.342 122.264 119.914 0.013 0.000 2.483 43 V HA 0.328 4.448 4.120 -0.000 0.000 0.295 43 V C 0.343 176.458 176.094 0.036 0.000 1.035 43 V CA -1.006 61.311 62.300 0.029 0.000 0.896 43 V CB 1.437 33.280 31.823 0.034 0.000 0.986 43 V HN 0.543 nan 8.190 nan 0.000 0.447 44 N N 2.352 121.077 118.700 0.041 0.000 2.458 44 N HA 0.451 5.191 4.740 -0.000 0.000 0.271 44 N C 1.107 176.645 175.510 0.047 0.000 1.210 44 N CA -0.642 52.434 53.050 0.042 0.000 0.978 44 N CB 1.985 40.492 38.487 0.033 0.000 1.206 44 N HN 0.496 nan 8.380 nan 0.000 0.536 45 L N 0.557 121.807 121.223 0.046 0.000 2.079 45 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 45 L C 2.364 179.247 176.870 0.022 0.000 1.081 45 L CA 1.388 56.254 54.840 0.042 0.000 0.752 45 L CB -0.846 41.236 42.059 0.038 0.000 0.896 45 L HN 0.694 nan 8.230 nan 0.000 0.433 46 G N -0.137 108.670 108.800 0.011 0.000 2.469 46 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.220 46 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.220 46 G C 1.816 176.696 174.900 -0.033 0.000 1.136 46 G CA 0.876 45.969 45.100 -0.013 0.000 0.759 46 G HN 0.301 nan 8.290 nan 0.000 0.562 47 R N -0.232 120.271 120.500 0.005 0.000 2.093 47 R HA 0.183 4.523 4.340 -0.000 0.000 0.224 47 R C 2.568 178.894 176.300 0.043 0.000 1.101 47 R CA 0.495 56.612 56.100 0.028 0.000 0.979 47 R CB -0.200 30.169 30.300 0.115 0.000 0.877 47 R HN 0.417 nan 8.270 nan 0.000 0.441 48 I N 0.801 121.404 120.570 0.055 0.000 2.252 48 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 48 I C 2.294 178.427 176.117 0.027 0.000 1.102 48 I CA 1.286 62.628 61.300 0.069 0.000 1.385 48 I CB -0.294 37.751 38.000 0.074 0.000 1.064 48 I HN 0.221 nan 8.210 nan 0.000 0.414 49 E N 1.587 121.782 120.200 -0.008 0.000 2.153 49 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 49 E C 2.231 178.778 176.600 -0.089 0.000 0.988 49 E CA 1.430 57.811 56.400 -0.032 0.000 0.811 49 E CB -0.208 29.472 29.700 -0.033 0.000 0.746 49 E HN 0.260 nan 8.360 nan 0.000 0.466 50 R N -1.406 118.977 120.500 -0.194 0.000 2.119 50 R HA -0.059 4.281 4.340 -0.000 0.000 0.222 50 R C 0.947 176.971 176.300 -0.460 0.000 1.088 50 R CA 1.287 57.138 56.100 -0.415 0.000 0.984 50 R CB -0.013 29.859 30.300 -0.713 0.000 0.884 50 R HN 0.343 nan 8.270 nan 0.000 0.447 51 Y N -1.197 119.112 120.300 0.015 0.000 2.500 51 Y HA 0.445 4.995 4.550 -0.000 0.000 0.246 51 Y C 0.423 176.332 175.900 0.016 0.000 1.146 51 Y CA -0.562 57.546 58.100 0.013 0.000 1.230 51 Y CB 0.930 39.397 38.460 0.011 0.000 1.214 51 Y HN 0.048 nan 8.280 nan 0.000 0.526 52 A N 1.353 124.246 122.820 0.121 0.000 2.252 52 A HA 0.737 5.057 4.320 -0.000 0.000 0.305 52 A C -0.367 177.256 177.584 0.065 0.000 1.097 52 A CA -0.449 51.644 52.037 0.093 0.000 0.849 52 A CB 0.700 19.746 19.000 0.078 0.000 1.142 52 A HN 0.349 nan 8.150 nan 0.000 0.499 53 Q N 0.115 119.950 119.800 0.058 0.000 2.340 53 Q HA 0.499 4.839 4.340 -0.000 0.000 0.276 53 Q C -1.273 174.750 176.000 0.040 0.000 1.048 53 Q CA -0.762 55.068 55.803 0.045 0.000 0.832 53 Q CB 1.336 30.102 28.738 0.047 0.000 1.373 53 Q HN 0.681 nan 8.270 nan 0.000 0.409 54 E N 1.346 121.564 120.200 0.029 0.000 2.437 54 E HA -0.101 4.249 4.350 -0.000 0.000 0.263 54 E C -0.398 176.214 176.600 0.021 0.000 1.030 54 E CA 0.772 57.186 56.400 0.023 0.000 0.934 54 E CB 0.255 29.963 29.700 0.013 0.000 0.943 54 E HN 0.693 nan 8.360 nan 0.000 0.444 55 D N 0.952 121.360 120.400 0.014 0.000 3.046 55 D HA -0.202 4.438 4.640 -0.000 0.000 0.210 55 D C -0.335 175.976 176.300 0.017 0.000 1.124 55 D CA 1.269 55.268 54.000 -0.002 0.000 0.986 55 D CB -0.590 40.194 40.800 -0.027 0.000 1.118 55 D HN 0.555 nan 8.370 nan 0.000 0.416 56 E N 0.800 121.029 120.200 0.049 0.000 2.235 56 E HA 0.248 4.598 4.350 -0.000 0.000 0.252 56 E C -0.841 175.804 176.600 0.075 0.000 0.886 56 E CA -0.282 56.166 56.400 0.079 0.000 0.767 56 E CB 0.839 30.586 29.700 0.079 0.000 1.205 56 E HN -0.162 nan 8.360 nan 0.000 0.421 57 T N 2.978 117.584 114.554 0.086 0.000 2.829 57 T HA 0.040 4.390 4.350 -0.000 0.000 0.293 57 T C 0.188 174.944 174.700 0.093 0.000 0.970 57 T CA -0.148 62.010 62.100 0.096 0.000 1.168 57 T CB 0.479 69.421 68.868 0.123 0.000 0.911 57 T HN 0.200 nan 8.240 nan 0.000 0.535 58 V N 5.335 125.308 119.914 0.099 0.000 2.508 58 V HA 0.188 4.308 4.120 -0.000 0.000 0.281 58 V C 0.341 176.502 176.094 0.111 0.000 1.041 58 V CA -0.345 62.012 62.300 0.095 0.000 1.016 58 V CB 1.106 32.989 31.823 0.101 0.000 0.984 58 V HN 0.634 nan 8.190 nan 0.000 0.478 59 V N 6.214 126.183 119.914 0.091 0.000 2.378 59 V HA 0.360 4.480 4.120 -0.000 0.000 0.288 59 V C -0.182 175.950 176.094 0.064 0.000 1.016 59 V CA -0.516 61.850 62.300 0.110 0.000 0.840 59 V CB 1.936 33.843 31.823 0.141 0.000 0.994 59 V HN 0.603 nan 8.190 nan 0.000 0.431 60 V N 8.153 128.089 119.914 0.036 0.000 2.328 60 V HA 0.330 4.450 4.120 -0.000 0.000 0.278 60 V C -1.705 174.366 176.094 -0.038 0.000 1.021 60 V CA -1.517 60.776 62.300 -0.012 0.000 0.838 60 V CB 1.892 33.682 31.823 -0.055 0.000 0.999 60 V HN 0.757 nan 8.190 nan 0.000 0.447 61 P HA 0.256 nan 4.420 nan 0.000 0.228 61 P C 0.434 177.661 177.300 -0.121 0.000 1.748 61 P CA 0.664 63.720 63.100 -0.074 0.000 0.909 61 P CB 0.514 32.178 31.700 -0.061 0.000 1.882 62 G N 0.025 108.763 108.800 -0.105 0.000 2.725 62 G HA2 0.198 4.158 3.960 -0.000 0.000 0.098 62 G HA3 0.198 4.158 3.960 -0.000 0.000 0.098 62 G C -1.618 173.218 174.900 -0.108 0.000 1.188 62 G CA -0.397 44.661 45.100 -0.070 0.000 1.237 62 G HN 0.263 nan 8.290 nan 0.000 0.596 63 K N -0.110 120.236 120.400 -0.091 0.000 2.426 63 K HA 0.691 5.011 4.320 -0.000 0.000 0.251 63 K C -1.349 175.170 176.600 -0.134 0.000 0.941 63 K CA -0.584 55.612 56.287 -0.151 0.000 0.808 63 K CB 2.595 35.052 32.500 -0.073 0.000 1.265 63 K HN 0.294 nan 8.250 nan 0.000 0.432 64 V N 4.877 124.671 119.914 -0.200 0.000 2.472 64 V HA 0.425 4.545 4.120 -0.000 0.000 0.290 64 V C -0.172 175.946 176.094 0.040 0.000 1.037 64 V CA -0.772 61.494 62.300 -0.056 0.000 0.908 64 V CB 1.223 33.043 31.823 -0.005 0.000 0.985 64 V HN 0.638 nan 8.190 nan 0.000 0.454 65 L N 2.992 124.246 121.223 0.052 0.000 2.333 65 L HA 0.596 4.936 4.340 -0.000 0.000 0.269 65 L C 1.211 178.120 176.870 0.065 0.000 1.010 65 L CA -0.608 54.266 54.840 0.057 0.000 0.818 65 L CB 1.806 43.887 42.059 0.036 0.000 1.306 65 L HN 0.758 nan 8.230 nan 0.000 0.430 66 G N 0.577 109.413 108.800 0.060 0.000 3.424 66 G HA2 0.083 4.043 3.960 -0.000 0.000 0.263 66 G HA3 0.083 4.043 3.960 -0.000 0.000 0.263 66 G C 0.279 175.200 174.900 0.035 0.000 1.310 66 G CA -0.042 45.089 45.100 0.051 0.000 1.089 66 G HN 0.442 nan 8.290 nan 0.000 0.534 67 S N -0.120 115.599 115.700 0.032 0.000 2.562 67 S HA 0.693 5.163 4.470 -0.000 0.000 0.275 67 S C 0.757 175.369 174.600 0.020 0.000 1.281 67 S CA 0.555 58.768 58.200 0.023 0.000 1.045 67 S CB 1.270 64.482 63.200 0.021 0.000 0.962 67 S HN 1.312 nan 8.310 nan 0.000 0.503 68 G N 1.157 109.965 108.800 0.013 0.000 2.685 68 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.387 68 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.387 68 G C -1.207 173.697 174.900 0.007 0.000 1.324 68 G CA -0.623 44.482 45.100 0.008 0.000 0.878 68 G HN 0.890 nan 8.290 nan 0.000 0.527 69 V N 0.187 120.101 119.914 0.001 0.000 2.555 69 V HA 0.739 4.859 4.120 -0.000 0.000 0.302 69 V C -0.012 176.081 176.094 -0.001 0.000 1.038 69 V CA -0.604 61.696 62.300 0.000 0.000 0.887 69 V CB 1.538 33.359 31.823 -0.004 0.000 0.991 69 V HN 1.180 nan 8.190 nan 0.000 0.434 70 L N 3.954 125.180 121.223 0.004 0.000 2.349 70 L HA 0.521 4.861 4.340 -0.000 0.000 0.278 70 L C 0.469 177.340 176.870 0.002 0.000 0.996 70 L CA 0.671 55.514 54.840 0.006 0.000 0.825 70 L CB 1.767 43.837 42.059 0.018 0.000 1.243 70 L HN 0.731 nan 8.230 nan 0.000 0.412 71 Q N 2.520 122.319 119.800 -0.001 0.000 2.471 71 Q HA 0.229 4.569 4.340 -0.000 0.000 0.241 71 Q C -0.181 175.819 176.000 0.001 0.000 0.886 71 Q CA -0.086 55.716 55.803 -0.002 0.000 0.953 71 Q CB 0.536 29.271 28.738 -0.005 0.000 1.108 71 Q HN 0.559 nan 8.270 nan 0.000 0.575 72 K N 2.340 122.742 120.400 0.002 0.000 2.527 72 K HA -0.067 4.252 4.320 -0.000 0.000 0.278 72 K C -0.332 176.274 176.600 0.010 0.000 0.981 72 K CA 0.284 56.575 56.287 0.007 0.000 1.009 72 K CB 0.226 32.733 32.500 0.011 0.000 0.895 72 K HN -0.005 nan 8.250 nan 0.000 0.493 73 D N 3.457 123.863 120.400 0.009 0.000 2.558 73 D HA 0.114 4.754 4.640 -0.000 0.000 0.221 73 D C -0.541 175.769 176.300 0.016 0.000 1.143 73 D CA -0.541 53.464 54.000 0.009 0.000 1.010 73 D CB -0.011 40.792 40.800 0.004 0.000 1.068 73 D HN 0.260 nan 8.370 nan 0.000 0.511 74 V N 0.079 120.007 119.914 0.023 0.000 2.994 74 V HA 0.697 4.817 4.120 -0.000 0.000 0.318 74 V C 0.351 176.470 176.094 0.041 0.000 1.085 74 V CA -0.827 61.495 62.300 0.036 0.000 0.998 74 V CB 1.759 33.611 31.823 0.048 0.000 1.063 74 V HN 0.209 nan 8.190 nan 0.000 0.447 75 T N 2.178 116.764 114.554 0.054 0.000 2.758 75 T HA 0.608 4.958 4.350 -0.000 0.000 0.285 75 T C -0.378 174.383 174.700 0.102 0.000 0.981 75 T CA -0.199 61.939 62.100 0.064 0.000 0.965 75 T CB 1.107 70.013 68.868 0.063 0.000 0.927 75 T HN 0.661 nan 8.240 nan 0.000 0.448 76 V N 2.957 122.950 119.914 0.132 0.000 2.435 76 V HA 0.767 4.887 4.120 -0.000 0.000 0.290 76 V C 0.090 176.366 176.094 0.304 0.000 1.030 76 V CA -0.932 61.495 62.300 0.211 0.000 0.881 76 V CB 1.420 33.404 31.823 0.268 0.000 0.983 76 V HN 1.019 nan 8.190 nan 0.000 0.445 77 A N 4.083 127.052 122.820 0.248 0.000 2.291 77 A HA 0.954 5.274 4.320 -0.000 0.000 0.311 77 A C -0.095 177.555 177.584 0.110 0.000 1.224 77 A CA -0.060 52.124 52.037 0.245 0.000 0.821 77 A CB 1.191 20.314 19.000 0.205 0.000 1.172 77 A HN 1.295 nan 8.150 nan 0.000 0.494 78 A N 1.730 124.531 122.820 -0.032 0.000 2.483 78 A HA 0.708 5.028 4.320 -0.000 0.000 0.286 78 A C 0.702 178.133 177.584 -0.255 0.000 1.207 78 A CA -0.146 51.700 52.037 -0.318 0.000 0.764 78 A CB 0.249 18.757 19.000 -0.820 0.000 1.341 78 A HN 1.008 nan 8.150 nan 0.000 0.428 79 V N -0.010 119.763 119.914 -0.236 0.000 2.379 79 V HA 0.067 4.187 4.120 -0.000 0.000 0.245 79 V C 0.609 176.619 176.094 -0.139 0.000 1.044 79 V CA 2.516 64.735 62.300 -0.136 0.000 1.036 79 V CB -0.565 31.199 31.823 -0.097 0.000 0.664 79 V HN 0.918 nan 8.190 nan 0.000 0.453 80 D N -2.628 117.607 120.400 -0.275 0.000 2.648 80 D HA 0.439 5.079 4.640 -0.000 0.000 0.244 80 D C -1.715 174.348 176.300 -0.395 0.000 1.244 80 D CA -0.553 53.334 54.000 -0.188 0.000 0.772 80 D CB 1.562 42.345 40.800 -0.028 0.000 1.379 80 D HN -0.057 nan 8.370 nan 0.000 0.428 81 F N 0.636 120.596 119.950 0.016 0.000 2.551 81 F HA 0.483 5.010 4.527 -0.000 0.000 0.316 81 F C 0.928 176.737 175.800 0.015 0.000 1.089 81 F CA -0.933 57.077 58.000 0.017 0.000 0.915 81 F CB 1.843 40.852 39.000 0.015 0.000 1.186 81 F HN 0.224 nan 8.300 nan 0.000 0.456 82 S N 0.390 116.206 115.700 0.193 0.000 2.596 82 S HA 0.332 4.802 4.470 -0.000 0.000 0.260 82 S C 1.302 175.972 174.600 0.118 0.000 1.336 82 S CA -0.152 58.119 58.200 0.118 0.000 0.993 82 S CB 0.969 64.218 63.200 0.081 0.000 0.923 82 S HN 0.947 nan 8.310 nan 0.000 0.567 83 G N 0.107 108.950 108.800 0.072 0.000 2.422 83 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.218 83 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.218 83 G C 1.208 176.131 174.900 0.038 0.000 1.140 83 G CA 1.029 46.159 45.100 0.049 0.000 0.775 83 G HN 0.727 nan 8.290 nan 0.000 0.545 84 T N 1.289 115.869 114.554 0.043 0.000 2.812 84 T HA 0.148 4.498 4.350 -0.000 0.000 0.264 84 T C 2.839 177.564 174.700 0.041 0.000 1.042 84 T CA 1.193 63.313 62.100 0.033 0.000 1.140 84 T CB -0.259 68.629 68.868 0.032 0.000 0.870 84 T HN 0.350 nan 8.240 nan 0.000 0.445 85 A N 1.696 124.561 122.820 0.074 0.000 1.851 85 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 85 A C 2.156 179.776 177.584 0.061 0.000 1.195 85 A CA 2.119 54.219 52.037 0.105 0.000 0.622 85 A CB -0.827 18.289 19.000 0.194 0.000 0.831 85 A HN 0.601 nan 8.150 nan 0.000 0.444 86 E N -1.103 119.114 120.200 0.028 0.000 2.209 86 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 86 E C 1.854 178.393 176.600 -0.103 0.000 0.993 86 E CA 1.625 57.937 56.400 -0.148 0.000 0.819 86 E CB -0.136 29.457 29.700 -0.180 0.000 0.745 86 E HN 0.589 nan 8.360 nan 0.000 0.477 87 T N 0.388 114.917 114.554 -0.041 0.000 2.809 87 T HA -0.051 4.299 4.350 -0.000 0.000 0.260 87 T C 1.619 176.303 174.700 -0.027 0.000 1.039 87 T CA 1.107 63.187 62.100 -0.034 0.000 1.141 87 T CB -0.028 68.831 68.868 -0.015 0.000 0.869 87 T HN 0.149 nan 8.240 nan 0.000 0.437 88 K N 0.704 121.097 120.400 -0.010 0.000 2.097 88 K HA 0.041 4.361 4.320 -0.000 0.000 0.206 88 K C 2.182 178.777 176.600 -0.009 0.000 1.049 88 K CA 1.075 57.360 56.287 -0.003 0.000 0.933 88 K CB -0.283 32.224 32.500 0.012 0.000 0.717 88 K HN 0.336 nan 8.250 nan 0.000 0.442 89 I N 1.437 121.997 120.570 -0.017 0.000 2.252 89 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 89 I C 1.381 177.471 176.117 -0.045 0.000 1.102 89 I CA 1.124 62.410 61.300 -0.023 0.000 1.385 89 I CB -0.219 37.762 38.000 -0.031 0.000 1.064 89 I HN 0.093 nan 8.210 nan 0.000 0.414 90 D N 0.551 120.909 120.400 -0.069 0.000 2.378 90 D HA -0.132 4.508 4.640 -0.000 0.000 0.222 90 D C 2.083 178.360 176.300 -0.039 0.000 0.980 90 D CA 0.743 54.704 54.000 -0.065 0.000 0.907 90 D CB -0.062 40.689 40.800 -0.082 0.000 0.899 90 D HN 0.496 nan 8.370 nan 0.000 0.527 91 Q N -0.217 119.566 119.800 -0.029 0.000 2.245 91 Q HA -0.029 4.311 4.340 -0.000 0.000 0.201 91 Q C 2.027 178.019 176.000 -0.014 0.000 0.955 91 Q CA 0.892 56.684 55.803 -0.019 0.000 0.870 91 Q CB 0.558 29.288 28.738 -0.014 0.000 0.945 91 Q HN 0.322 nan 8.270 nan 0.000 0.461 92 V N -5.719 114.187 119.914 -0.013 0.000 3.548 92 V HA 0.494 4.614 4.120 -0.000 0.000 0.279 92 V C 0.655 176.745 176.094 -0.006 0.000 1.446 92 V CA 0.449 62.745 62.300 -0.007 0.000 1.023 92 V CB 0.751 32.572 31.823 -0.003 0.000 0.820 92 V HN 0.194 nan 8.190 nan 0.000 0.438 93 G N -0.083 108.711 108.800 -0.011 0.000 3.198 93 G HA2 0.613 4.573 3.960 -0.000 0.000 0.166 93 G HA3 0.613 4.573 3.960 -0.000 0.000 0.166 93 G C -1.391 173.496 174.900 -0.022 0.000 1.134 93 G CA -0.011 45.084 45.100 -0.008 0.000 0.941 93 G HN 0.279 nan 8.290 nan 0.000 0.639 94 E N -0.554 119.632 120.200 -0.023 0.000 2.291 94 E HA 0.557 4.907 4.350 -0.000 0.000 0.276 94 E C -0.950 175.607 176.600 -0.073 0.000 0.896 94 E CA -0.807 55.564 56.400 -0.047 0.000 0.774 94 E CB 2.011 31.696 29.700 -0.024 0.000 1.227 94 E HN 0.689 nan 8.360 nan 0.000 0.413 95 A N 3.302 126.008 122.820 -0.189 0.000 2.289 95 A HA 0.619 4.939 4.320 -0.000 0.000 0.298 95 A C -0.788 176.628 177.584 -0.280 0.000 1.208 95 A CA -0.365 51.421 52.037 -0.419 0.000 0.845 95 A CB 0.837 19.327 19.000 -0.851 0.000 1.125 95 A HN 0.322 nan 8.150 nan 0.000 0.517 96 V N 2.241 122.135 119.914 -0.033 0.000 2.876 96 V HA 0.521 4.641 4.120 -0.000 0.000 0.312 96 V C 0.525 176.771 176.094 0.255 0.000 1.085 96 V CA -0.316 62.031 62.300 0.078 0.000 0.945 96 V CB 2.334 34.207 31.823 0.082 0.000 1.017 96 V HN 1.144 nan 8.190 nan 0.000 0.428 97 S N 3.483 119.284 115.700 0.168 0.000 2.592 97 S HA 0.281 4.751 4.470 -0.000 0.000 0.271 97 S C 0.819 175.458 174.600 0.065 0.000 1.326 97 S CA -0.317 57.982 58.200 0.166 0.000 1.024 97 S CB 0.956 64.210 63.200 0.091 0.000 0.921 97 S HN 0.523 nan 8.310 nan 0.000 0.527 98 L N 1.813 123.043 121.223 0.010 0.000 2.191 98 L HA 0.016 4.356 4.340 -0.000 0.000 0.212 98 L C 2.305 179.058 176.870 -0.195 0.000 1.103 98 L CA 1.738 56.519 54.840 -0.098 0.000 0.769 98 L CB -1.203 40.785 42.059 -0.118 0.000 0.908 98 L HN 0.820 nan 8.230 nan 0.000 0.438 99 E N -1.301 118.827 120.200 -0.120 0.000 2.152 99 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 99 E C 2.187 178.716 176.600 -0.119 0.000 0.983 99 E CA 0.833 57.152 56.400 -0.134 0.000 0.818 99 E CB -0.073 29.581 29.700 -0.077 0.000 0.758 99 E HN 0.559 nan 8.360 nan 0.000 0.467 100 Q N -0.071 119.689 119.800 -0.067 0.000 2.096 100 Q HA 0.021 4.360 4.340 -0.000 0.000 0.197 100 Q C 2.281 178.255 176.000 -0.043 0.000 0.964 100 Q CA 1.024 56.804 55.803 -0.038 0.000 0.838 100 Q CB -0.151 28.586 28.738 -0.002 0.000 0.906 100 Q HN 0.279 nan 8.270 nan 0.000 0.444 101 A N 1.624 124.415 122.820 -0.049 0.000 1.873 101 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 101 A C 2.068 179.598 177.584 -0.091 0.000 1.193 101 A CA 1.491 53.526 52.037 -0.003 0.000 0.629 101 A CB -0.948 18.072 19.000 0.033 0.000 0.826 101 A HN 0.342 nan 8.150 nan 0.000 0.447 102 I N -0.654 119.669 120.570 -0.412 0.000 2.399 102 I HA -0.288 3.882 4.170 -0.000 0.000 0.254 102 I C 2.553 178.578 176.117 -0.153 0.000 1.146 102 I CA 1.956 62.950 61.300 -0.509 0.000 1.412 102 I CB -0.311 37.323 38.000 -0.610 0.000 1.076 102 I HN 0.614 nan 8.210 nan 0.000 0.432 103 E N 0.982 121.127 120.200 -0.091 0.000 2.102 103 E HA -0.126 4.223 4.350 -0.000 0.000 0.190 103 E C 1.598 178.212 176.600 0.023 0.000 0.971 103 E CA 0.551 56.934 56.400 -0.028 0.000 0.821 103 E CB 0.183 29.863 29.700 -0.032 0.000 0.777 103 E HN 0.441 nan 8.360 nan 0.000 0.460 104 N N 1.209 119.932 118.700 0.038 0.000 2.515 104 N HA -0.089 4.651 4.740 -0.000 0.000 0.185 104 N C 0.069 175.641 175.510 0.103 0.000 1.109 104 N CA 0.610 53.697 53.050 0.061 0.000 0.903 104 N CB 0.164 38.685 38.487 0.057 0.000 0.969 104 N HN 0.083 nan 8.380 nan 0.000 0.450 105 N N -0.251 118.544 118.700 0.158 0.000 2.805 105 N HA 0.115 4.855 4.740 -0.000 0.000 0.216 105 N C -2.437 173.292 175.510 0.365 0.000 1.447 105 N CA -1.087 52.099 53.050 0.228 0.000 0.785 105 N CB 0.825 39.466 38.487 0.257 0.000 1.458 105 N HN -0.163 nan 8.380 nan 0.000 0.547 106 P HA -0.029 nan 4.420 nan 0.000 0.226 106 P C 0.310 177.832 177.300 0.369 0.000 1.153 106 P CA 0.945 64.255 63.100 0.350 0.000 0.777 106 P CB 0.597 32.396 31.700 0.166 0.000 0.794 107 E N -0.282 120.044 120.200 0.209 0.000 2.435 107 E HA 0.194 4.544 4.350 -0.000 0.000 0.195 107 E C 1.301 177.862 176.600 -0.065 0.000 1.029 107 E CA 0.545 56.990 56.400 0.076 0.000 0.865 107 E CB -1.020 28.708 29.700 0.047 0.000 0.833 107 E HN 0.201 nan 8.360 nan 0.000 0.510 108 G N 1.587 110.344 108.800 -0.071 0.000 2.359 108 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.298 108 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.298 108 G C -0.001 174.711 174.900 -0.314 0.000 1.030 108 G CA 0.510 45.302 45.100 -0.514 0.000 1.149 108 G HN 0.308 nan 8.290 nan 0.000 0.512 109 S N 0.175 115.810 115.700 -0.109 0.000 2.549 109 S HA 0.684 5.154 4.470 -0.000 0.000 0.297 109 S C 0.387 175.003 174.600 0.027 0.000 1.115 109 S CA -0.371 57.780 58.200 -0.082 0.000 1.059 109 S CB 1.369 64.583 63.200 0.023 0.000 1.046 109 S HN 0.895 nan 8.310 nan 0.000 0.506 110 H N -1.244 117.789 119.070 -0.061 0.000 2.672 110 H HA -0.118 4.438 4.556 -0.000 0.000 0.325 110 H C -0.579 174.727 175.328 -0.037 0.000 1.158 110 H CA 0.841 56.867 56.048 -0.037 0.000 1.134 110 H CB -1.615 28.140 29.762 -0.013 0.000 1.553 110 H HN 0.715 nan 8.280 nan 0.000 0.419 111 V N 1.012 120.914 119.914 -0.020 0.000 2.789 111 V HA 0.684 4.804 4.120 -0.000 0.000 0.311 111 V C -0.421 175.645 176.094 -0.045 0.000 1.073 111 V CA -0.993 61.287 62.300 -0.033 0.000 0.921 111 V CB 2.632 34.375 31.823 -0.134 0.000 1.009 111 V HN 0.444 nan 8.190 nan 0.000 0.426 112 R N 4.671 125.167 120.500 -0.007 0.000 2.439 112 R HA 0.707 5.047 4.340 -0.000 0.000 0.310 112 R C -1.735 174.565 176.300 -0.000 0.000 0.955 112 R CA -0.355 55.740 56.100 -0.007 0.000 0.853 112 R CB 1.805 32.120 30.300 0.024 0.000 1.171 112 R HN 0.639 nan 8.270 nan 0.000 0.449 113 V N 6.332 126.232 119.914 -0.023 0.000 2.488 113 V HA 0.358 4.478 4.120 -0.000 0.000 0.277 113 V C 0.071 176.161 176.094 -0.006 0.000 1.046 113 V CA -0.311 61.981 62.300 -0.013 0.000 0.986 113 V CB 1.035 32.839 31.823 -0.032 0.000 0.989 113 V HN 0.617 nan 8.190 nan 0.000 0.475 114 I N 6.096 126.675 120.570 0.015 0.000 2.498 114 I HA 0.653 4.823 4.170 -0.000 0.000 0.290 114 I C 0.024 176.153 176.117 0.020 0.000 1.032 114 I CA -0.477 60.839 61.300 0.027 0.000 1.073 114 I CB 1.981 40.022 38.000 0.069 0.000 1.251 114 I HN 0.819 nan 8.210 nan 0.000 0.426 115 R N 0.000 120.510 120.500 0.016 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.109 56.100 0.015 0.000 0.921 115 R CB 0.000 30.301 30.300 0.002 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535