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 1m1k_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 1.033 121.437 120.400 0.008 0.000 2.202 2 K HA 0.509 4.829 4.320 -0.000 0.000 0.264 2 K C 0.804 177.407 176.600 0.005 0.000 1.010 2 K CA -0.171 56.121 56.287 0.009 0.000 0.940 2 K CB 1.137 33.649 32.500 0.020 0.000 0.983 2 K HN 0.241 nan 8.250 nan 0.000 0.475 3 T N 0.265 114.821 114.554 0.002 0.000 3.038 3 T HA -0.028 4.322 4.350 -0.000 0.000 0.244 3 T C 0.510 175.212 174.700 0.003 0.000 1.016 3 T CA 0.084 62.184 62.100 0.001 0.000 1.098 3 T CB 0.025 68.891 68.868 -0.003 0.000 0.954 3 T HN 0.435 nan 8.240 nan 0.000 0.469 4 N N 2.520 121.224 118.700 0.005 0.000 2.434 4 N HA 0.056 4.796 4.740 -0.000 0.000 0.268 4 N C -2.133 173.380 175.510 0.006 0.000 1.256 4 N CA -1.394 51.660 53.050 0.006 0.000 0.914 4 N CB 1.608 40.101 38.487 0.010 0.000 1.088 4 N HN 0.077 nan 8.380 nan 0.000 0.478 5 P HA -0.023 nan 4.420 nan 0.000 0.219 5 P C 1.061 178.361 177.300 0.001 0.000 1.150 5 P CA 1.030 64.132 63.100 0.002 0.000 0.814 5 P CB 0.394 32.094 31.700 0.001 0.000 0.787 6 R N -0.664 119.837 120.500 0.002 0.000 2.062 6 R HA -0.061 4.279 4.340 -0.000 0.000 0.231 6 R C 2.196 178.495 176.300 -0.002 0.000 1.136 6 R CA 1.066 57.166 56.100 -0.001 0.000 0.948 6 R CB -1.639 28.662 30.300 0.001 0.000 0.845 6 R HN 0.176 nan 8.270 nan 0.000 0.430 7 L N 1.163 122.390 121.223 0.006 0.000 2.079 7 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 7 L C 2.419 179.294 176.870 0.008 0.000 1.081 7 L CA 1.832 56.679 54.840 0.011 0.000 0.752 7 L CB -0.666 41.411 42.059 0.030 0.000 0.896 7 L HN 0.065 nan 8.230 nan 0.000 0.433 8 S N -1.406 114.299 115.700 0.008 0.000 2.356 8 S HA -0.192 4.278 4.470 -0.000 0.000 0.223 8 S C 2.080 176.679 174.600 -0.002 0.000 1.032 8 S CA 1.672 59.876 58.200 0.007 0.000 1.005 8 S CB -0.389 62.815 63.200 0.006 0.000 0.867 8 S HN 0.684 nan 8.310 nan 0.000 0.449 9 S N 1.645 117.341 115.700 -0.007 0.000 2.355 9 S HA -0.058 4.412 4.470 -0.000 0.000 0.222 9 S C 1.761 176.346 174.600 -0.024 0.000 1.031 9 S CA 1.254 59.445 58.200 -0.014 0.000 0.993 9 S CB -0.684 62.508 63.200 -0.014 0.000 0.859 9 S HN 0.506 nan 8.310 nan 0.000 0.453 10 L N 2.237 123.443 121.223 -0.028 0.000 2.013 10 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 10 L C 1.904 178.747 176.870 -0.045 0.000 1.073 10 L CA 1.673 56.485 54.840 -0.046 0.000 0.753 10 L CB -0.744 41.289 42.059 -0.044 0.000 0.890 10 L HN 0.299 nan 8.230 nan 0.000 0.432 11 I N -0.333 120.222 120.570 -0.024 0.000 2.208 11 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 11 I C 2.579 178.690 176.117 -0.010 0.000 1.097 11 I CA 1.296 62.588 61.300 -0.013 0.000 1.363 11 I CB -0.611 37.390 38.000 0.001 0.000 1.051 11 I HN 0.419 nan 8.210 nan 0.000 0.413 12 A N 0.237 123.050 122.820 -0.011 0.000 1.930 12 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 12 A C 1.920 179.494 177.584 -0.017 0.000 1.175 12 A CA 1.874 53.906 52.037 -0.008 0.000 0.627 12 A CB -0.476 18.520 19.000 -0.007 0.000 0.815 12 A HN 0.350 nan 8.150 nan 0.000 0.443 13 D N 0.063 120.442 120.400 -0.036 0.000 2.149 13 D HA -0.075 4.565 4.640 -0.000 0.000 0.201 13 D C 1.920 178.177 176.300 -0.072 0.000 0.972 13 D CA 0.805 54.770 54.000 -0.057 0.000 0.835 13 D CB -0.347 40.404 40.800 -0.082 0.000 0.966 13 D HN 0.431 nan 8.370 nan 0.000 0.476 14 L N 0.648 121.828 121.223 -0.072 0.000 2.079 14 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 14 L C 2.362 179.262 176.870 0.050 0.000 1.081 14 L CA 1.252 56.063 54.840 -0.048 0.000 0.752 14 L CB -0.156 41.901 42.059 -0.003 0.000 0.896 14 L HN -0.010 nan 8.230 nan 0.000 0.433 15 K N -0.955 119.466 120.400 0.035 0.000 2.007 15 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 15 K C 2.350 178.979 176.600 0.048 0.000 1.047 15 K CA 1.462 57.779 56.287 0.050 0.000 0.937 15 K CB -0.337 32.181 32.500 0.029 0.000 0.718 15 K HN 0.042 nan 8.250 nan 0.000 0.438 16 S N 0.465 116.179 115.700 0.023 0.000 2.402 16 S HA -0.207 4.263 4.470 -0.000 0.000 0.233 16 S C 1.903 176.525 174.600 0.037 0.000 1.030 16 S CA 1.416 59.628 58.200 0.020 0.000 1.003 16 S CB -0.182 63.019 63.200 0.001 0.000 0.813 16 S HN 0.409 nan 8.310 nan 0.000 0.477 17 A N 0.717 123.564 122.820 0.045 0.000 1.898 17 A HA 0.414 4.734 4.320 -0.000 0.000 0.214 17 A C 2.392 180.092 177.584 0.193 0.000 1.183 17 A CA 1.353 53.448 52.037 0.097 0.000 0.622 17 A CB -1.172 17.846 19.000 0.029 0.000 0.824 17 A HN 0.661 nan 8.150 nan 0.000 0.444 18 A N -0.033 122.918 122.820 0.217 0.000 1.972 18 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 18 A C 2.241 179.883 177.584 0.096 0.000 1.169 18 A CA 1.547 53.693 52.037 0.183 0.000 0.635 18 A CB -0.354 18.744 19.000 0.164 0.000 0.810 18 A HN 0.564 nan 8.150 nan 0.000 0.446 19 R N -0.716 119.830 120.500 0.076 0.000 2.052 19 R HA 0.024 4.364 4.340 -0.000 0.000 0.224 19 R C 2.563 178.890 176.300 0.044 0.000 1.149 19 R CA 1.344 57.472 56.100 0.047 0.000 0.962 19 R CB -0.479 29.843 30.300 0.037 0.000 0.856 19 R HN 0.451 nan 8.270 nan 0.000 0.433 20 S N 0.891 116.619 115.700 0.048 0.000 2.380 20 S HA -0.064 4.406 4.470 -0.000 0.000 0.213 20 S C 1.063 175.693 174.600 0.050 0.000 1.037 20 S CA 0.879 59.104 58.200 0.042 0.000 1.034 20 S CB -0.211 63.012 63.200 0.039 0.000 1.022 20 S HN 0.222 nan 8.310 nan 0.000 0.418 21 S N 0.574 116.317 115.700 0.072 0.000 2.592 21 S HA 0.260 4.730 4.470 -0.000 0.000 0.256 21 S C 1.449 176.087 174.600 0.063 0.000 1.369 21 S CA 0.104 58.352 58.200 0.080 0.000 0.984 21 S CB 0.148 63.425 63.200 0.129 0.000 0.919 21 S HN 0.608 nan 8.310 nan 0.000 0.576 22 G N -0.138 108.688 108.800 0.044 0.000 2.920 22 G HA2 0.337 4.297 3.960 -0.000 0.000 0.208 22 G HA3 0.337 4.297 3.960 -0.000 0.000 0.208 22 G C 0.648 175.540 174.900 -0.013 0.000 1.159 22 G CA 0.011 45.118 45.100 0.012 0.000 0.784 22 G HN 0.854 nan 8.290 nan 0.000 0.535 23 G N -0.807 107.997 108.800 0.005 0.000 2.464 23 G HA2 0.393 4.353 3.960 -0.000 0.000 0.231 23 G HA3 0.393 4.353 3.960 -0.000 0.000 0.231 23 G C 0.820 175.654 174.900 -0.110 0.000 1.267 23 G CA 0.386 45.426 45.100 -0.101 0.000 0.863 23 G HN 0.558 nan 8.290 nan 0.000 0.559 24 A N 0.890 123.579 122.820 -0.217 0.000 2.140 24 A HA 0.295 4.615 4.320 -0.000 0.000 0.199 24 A C 2.238 179.712 177.584 -0.183 0.000 1.416 24 A CA 1.153 53.103 52.037 -0.146 0.000 1.018 24 A CB -0.105 18.817 19.000 -0.129 0.000 1.117 24 A HN 1.280 nan 8.150 nan 0.000 0.480 25 V N -3.040 116.650 119.914 -0.373 0.000 2.358 25 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 25 V C 2.169 178.176 176.094 -0.145 0.000 1.047 25 V CA 1.619 63.689 62.300 -0.382 0.000 1.035 25 V CB -1.755 29.629 31.823 -0.732 0.000 0.658 25 V HN 0.677 nan 8.190 nan 0.000 0.452 26 W N 1.578 122.868 121.300 -0.017 0.000 2.338 26 W HA -0.001 4.659 4.660 -0.000 0.000 0.304 26 W C 2.705 179.211 176.519 -0.022 0.000 1.212 26 W CA 0.591 57.925 57.345 -0.018 0.000 1.264 26 W CB -0.792 28.662 29.460 -0.011 0.000 1.142 26 W HN 0.368 nan 8.180 nan 0.000 0.512 27 G N -0.283 108.625 108.800 0.180 0.000 2.422 27 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 27 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 27 G C 0.857 175.788 174.900 0.052 0.000 1.140 27 G CA 1.459 46.615 45.100 0.092 0.000 0.775 27 G HN 0.193 nan 8.290 nan 0.000 0.545 28 D N -0.315 120.102 120.400 0.028 0.000 2.103 28 D HA -0.061 4.579 4.640 -0.000 0.000 0.199 28 D C 2.700 179.009 176.300 0.015 0.000 0.978 28 D CA 0.603 54.604 54.000 0.001 0.000 0.829 28 D CB 0.066 40.844 40.800 -0.036 0.000 0.981 28 D HN 0.114 nan 8.370 nan 0.000 0.464 29 V N 0.714 120.662 119.914 0.057 0.000 2.427 29 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 29 V C 2.434 178.536 176.094 0.014 0.000 1.051 29 V CA 1.625 63.956 62.300 0.052 0.000 1.048 29 V CB -0.805 31.114 31.823 0.159 0.000 0.666 29 V HN 0.256 nan 8.190 nan 0.000 0.456 30 A N -0.099 122.751 122.820 0.049 0.000 1.902 30 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 30 A C 2.192 179.777 177.584 0.002 0.000 1.181 30 A CA 2.008 54.059 52.037 0.023 0.000 0.623 30 A CB -0.464 18.564 19.000 0.046 0.000 0.818 30 A HN 0.619 nan 8.150 nan 0.000 0.443 31 E N -1.117 119.087 120.200 0.006 0.000 2.106 31 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 31 E C 2.289 178.884 176.600 -0.009 0.000 0.984 31 E CA 1.116 57.518 56.400 0.003 0.000 0.806 31 E CB -0.115 29.588 29.700 0.005 0.000 0.750 31 E HN 0.411 nan 8.360 nan 0.000 0.458 32 R N 1.322 121.799 120.500 -0.039 0.000 2.115 32 R HA -0.056 4.284 4.340 -0.000 0.000 0.230 32 R C 1.912 178.100 176.300 -0.187 0.000 1.111 32 R CA 1.160 57.216 56.100 -0.074 0.000 0.976 32 R CB -0.551 29.694 30.300 -0.092 0.000 0.870 32 R HN 0.199 nan 8.270 nan 0.000 0.445 33 L N 0.006 121.089 121.223 -0.234 0.000 2.156 33 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 33 L C 2.018 178.927 176.870 0.064 0.000 1.095 33 L CA 1.277 55.913 54.840 -0.340 0.000 0.770 33 L CB -0.392 41.553 42.059 -0.190 0.000 0.914 33 L HN 0.277 nan 8.230 nan 0.000 0.439 34 E N 0.145 120.377 120.200 0.054 0.000 2.268 34 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 34 E C 0.560 177.236 176.600 0.126 0.000 0.995 34 E CA 0.488 56.939 56.400 0.085 0.000 0.836 34 E CB 0.237 29.963 29.700 0.044 0.000 0.763 34 E HN 0.405 nan 8.360 nan 0.000 0.491 35 K N 1.113 121.614 120.400 0.167 0.000 2.138 35 K HA 0.145 4.465 4.320 -0.000 0.000 0.251 35 K C -2.509 174.191 176.600 0.168 0.000 1.015 35 K CA -1.879 54.499 56.287 0.152 0.000 0.917 35 K CB 0.113 32.689 32.500 0.127 0.000 1.021 35 K HN -0.212 nan 8.250 nan 0.000 0.485 36 P HA -0.079 nan 4.420 nan 0.000 0.263 36 P C 0.032 177.165 177.300 -0.278 0.000 1.168 36 P CA 0.557 63.612 63.100 -0.075 0.000 0.759 36 P CB 0.415 32.092 31.700 -0.038 0.000 0.782 37 R N 3.134 123.376 120.500 -0.430 0.000 2.133 37 R HA -0.258 4.082 4.340 -0.000 0.000 0.247 37 R C 2.279 178.365 176.300 -0.356 0.000 1.151 37 R CA 2.004 57.713 56.100 -0.651 0.000 0.971 37 R CB -0.320 29.783 30.300 -0.328 0.000 0.866 37 R HN 0.570 nan 8.270 nan 0.000 0.447 38 R N 0.036 120.432 120.500 -0.174 0.000 2.152 38 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 38 R C 1.780 178.066 176.300 -0.024 0.000 1.117 38 R CA 1.848 57.903 56.100 -0.076 0.000 0.981 38 R CB -0.676 29.596 30.300 -0.047 0.000 0.870 38 R HN 0.210 nan 8.270 nan 0.000 0.451 39 T N -2.565 111.991 114.554 0.003 0.000 3.081 39 T HA 0.048 4.398 4.350 -0.000 0.000 0.255 39 T C 0.565 175.369 174.700 0.173 0.000 1.113 39 T CA -0.224 61.924 62.100 0.081 0.000 1.082 39 T CB -0.408 68.519 68.868 0.098 0.000 0.939 39 T HN 0.358 nan 8.240 nan 0.000 0.506 40 H N 1.168 120.233 119.070 -0.007 0.000 2.745 40 H HA 0.494 5.050 4.556 -0.000 0.000 0.373 40 H C 0.666 175.987 175.328 -0.012 0.000 1.226 40 H CA -0.565 55.477 56.048 -0.011 0.000 1.435 40 H CB 0.550 30.303 29.762 -0.015 0.000 1.461 40 H HN 0.427 nan 8.280 nan 0.000 0.616 41 A N 1.561 124.437 122.820 0.094 0.000 2.371 41 A HA 0.190 4.510 4.320 -0.000 0.000 0.257 41 A C -0.213 177.391 177.584 0.035 0.000 1.089 41 A CA -0.405 51.657 52.037 0.042 0.000 0.794 41 A CB 0.258 19.262 19.000 0.007 0.000 1.029 41 A HN 0.810 nan 8.150 nan 0.000 0.488 42 E N 1.350 121.566 120.200 0.027 0.000 2.460 42 E HA 0.423 4.773 4.350 -0.000 0.000 0.249 42 E C -1.457 175.156 176.600 0.023 0.000 0.962 42 E CA -0.361 56.051 56.400 0.019 0.000 0.787 42 E CB 1.733 31.446 29.700 0.022 0.000 1.341 42 E HN 0.396 nan 8.360 nan 0.000 0.407 43 V N 2.283 122.209 119.914 0.020 0.000 2.581 43 V HA 0.396 4.516 4.120 -0.000 0.000 0.303 43 V C 0.210 176.330 176.094 0.043 0.000 1.041 43 V CA -1.039 61.283 62.300 0.036 0.000 0.907 43 V CB 1.772 33.622 31.823 0.044 0.000 0.994 43 V HN 0.555 nan 8.190 nan 0.000 0.442 44 N N 1.732 120.461 118.700 0.048 0.000 2.477 44 N HA 0.492 5.231 4.740 -0.000 0.000 0.284 44 N C 1.014 176.555 175.510 0.052 0.000 1.182 44 N CA -0.678 52.401 53.050 0.048 0.000 0.949 44 N CB 2.179 40.688 38.487 0.037 0.000 1.204 44 N HN 0.502 nan 8.380 nan 0.000 0.526 45 L N 0.530 121.783 121.223 0.050 0.000 2.079 45 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 45 L C 2.352 179.237 176.870 0.025 0.000 1.081 45 L CA 1.400 56.267 54.840 0.046 0.000 0.752 45 L CB -0.804 41.279 42.059 0.040 0.000 0.896 45 L HN 0.688 nan 8.230 nan 0.000 0.433 46 G N -0.106 108.702 108.800 0.014 0.000 2.469 46 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.220 46 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.220 46 G C 1.812 176.695 174.900 -0.029 0.000 1.136 46 G CA 0.871 45.965 45.100 -0.009 0.000 0.759 46 G HN 0.297 nan 8.290 nan 0.000 0.562 47 R N -0.156 120.350 120.500 0.011 0.000 2.062 47 R HA 0.127 4.467 4.340 -0.000 0.000 0.226 47 R C 2.644 178.973 176.300 0.048 0.000 1.125 47 R CA 0.790 56.913 56.100 0.037 0.000 0.966 47 R CB -0.264 30.110 30.300 0.123 0.000 0.861 47 R HN 0.417 nan 8.270 nan 0.000 0.433 48 I N 0.968 121.578 120.570 0.067 0.000 2.163 48 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 48 I C 2.387 178.523 176.117 0.031 0.000 1.085 48 I CA 1.479 62.826 61.300 0.077 0.000 1.347 48 I CB -0.383 37.666 38.000 0.081 0.000 1.044 48 I HN 0.249 nan 8.210 nan 0.000 0.408 49 E N 1.547 121.745 120.200 -0.004 0.000 2.118 49 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 49 E C 2.223 178.771 176.600 -0.087 0.000 0.992 49 E CA 1.532 57.914 56.400 -0.030 0.000 0.804 49 E CB -0.242 29.439 29.700 -0.033 0.000 0.741 49 E HN 0.282 nan 8.360 nan 0.000 0.458 50 R N -1.531 118.855 120.500 -0.190 0.000 2.153 50 R HA -0.053 4.287 4.340 -0.000 0.000 0.218 50 R C 0.863 176.874 176.300 -0.482 0.000 1.072 50 R CA 1.187 57.039 56.100 -0.414 0.000 0.990 50 R CB 0.033 29.915 30.300 -0.697 0.000 0.889 50 R HN 0.340 nan 8.270 nan 0.000 0.452 51 Y N -1.437 118.872 120.300 0.016 0.000 2.626 51 Y HA 0.439 4.989 4.550 -0.000 0.000 0.248 51 Y C 0.348 176.258 175.900 0.017 0.000 1.147 51 Y CA -0.562 57.546 58.100 0.014 0.000 1.219 51 Y CB 0.931 39.398 38.460 0.011 0.000 1.279 51 Y HN 0.026 nan 8.280 nan 0.000 0.541 52 A N 1.421 124.312 122.820 0.119 0.000 2.252 52 A HA 0.728 5.048 4.320 -0.000 0.000 0.305 52 A C -0.322 177.302 177.584 0.065 0.000 1.097 52 A CA -0.401 51.692 52.037 0.093 0.000 0.849 52 A CB 0.626 19.672 19.000 0.077 0.000 1.142 52 A HN 0.361 nan 8.150 nan 0.000 0.499 53 Q N 0.252 120.088 119.800 0.059 0.000 2.340 53 Q HA 0.490 4.830 4.340 -0.000 0.000 0.276 53 Q C -1.263 174.762 176.000 0.042 0.000 1.048 53 Q CA -0.733 55.097 55.803 0.046 0.000 0.832 53 Q CB 1.347 30.114 28.738 0.048 0.000 1.373 53 Q HN 0.682 nan 8.270 nan 0.000 0.409 54 E N 1.514 121.732 120.200 0.031 0.000 2.467 54 E HA -0.105 4.245 4.350 -0.000 0.000 0.264 54 E C -0.406 176.208 176.600 0.024 0.000 1.020 54 E CA 0.831 57.246 56.400 0.025 0.000 0.945 54 E CB 0.260 29.969 29.700 0.015 0.000 0.942 54 E HN 0.692 nan 8.360 nan 0.000 0.449 55 D N 1.227 121.638 120.400 0.019 0.000 3.077 55 D HA -0.197 4.443 4.640 -0.000 0.000 0.212 55 D C -0.352 175.964 176.300 0.027 0.000 1.125 55 D CA 1.208 55.211 54.000 0.005 0.000 0.970 55 D CB -0.611 40.177 40.800 -0.021 0.000 1.110 55 D HN 0.566 nan 8.370 nan 0.000 0.419 56 E N 0.826 121.060 120.200 0.057 0.000 2.235 56 E HA 0.258 4.608 4.350 -0.000 0.000 0.252 56 E C -0.823 175.827 176.600 0.083 0.000 0.886 56 E CA -0.331 56.122 56.400 0.089 0.000 0.767 56 E CB 0.933 30.685 29.700 0.087 0.000 1.205 56 E HN -0.164 nan 8.360 nan 0.000 0.421 57 T N 2.851 117.463 114.554 0.096 0.000 2.867 57 T HA 0.046 4.396 4.350 -0.000 0.000 0.297 57 T C 0.167 174.927 174.700 0.100 0.000 0.989 57 T CA -0.128 62.035 62.100 0.106 0.000 1.159 57 T CB 0.580 69.531 68.868 0.138 0.000 0.928 57 T HN 0.209 nan 8.240 nan 0.000 0.538 58 V N 5.093 125.070 119.914 0.105 0.000 2.461 58 V HA 0.220 4.340 4.120 -0.000 0.000 0.275 58 V C 0.274 176.438 176.094 0.116 0.000 1.047 58 V CA -0.430 61.929 62.300 0.099 0.000 0.955 58 V CB 1.367 33.252 31.823 0.103 0.000 0.988 58 V HN 0.657 nan 8.190 nan 0.000 0.471 59 V N 6.283 126.254 119.914 0.094 0.000 2.350 59 V HA 0.327 4.447 4.120 -0.000 0.000 0.285 59 V C -0.121 176.013 176.094 0.066 0.000 1.014 59 V CA -0.514 61.853 62.300 0.112 0.000 0.831 59 V CB 1.816 33.720 31.823 0.136 0.000 1.000 59 V HN 0.596 nan 8.190 nan 0.000 0.433 60 V N 8.564 128.503 119.914 0.042 0.000 2.318 60 V HA 0.292 4.412 4.120 -0.000 0.000 0.271 60 V C -1.487 174.588 176.094 -0.033 0.000 1.030 60 V CA -1.414 60.883 62.300 -0.006 0.000 0.844 60 V CB 1.783 33.581 31.823 -0.043 0.000 1.015 60 V HN 0.752 nan 8.190 nan 0.000 0.460 61 P HA 0.201 nan 4.420 nan 0.000 0.261 61 P C 0.478 177.707 177.300 -0.118 0.000 1.650 61 P CA 0.674 63.733 63.100 -0.069 0.000 0.846 61 P CB 0.402 32.064 31.700 -0.063 0.000 1.758 62 G N -0.403 108.341 108.800 -0.092 0.000 2.704 62 G HA2 0.229 4.189 3.960 -0.000 0.000 0.118 62 G HA3 0.229 4.189 3.960 -0.000 0.000 0.118 62 G C -1.613 173.227 174.900 -0.100 0.000 1.197 62 G CA -0.404 44.660 45.100 -0.059 0.000 1.152 62 G HN 0.190 nan 8.290 nan 0.000 0.571 63 K N -0.160 120.193 120.400 -0.078 0.000 2.318 63 K HA 0.707 5.027 4.320 -0.000 0.000 0.249 63 K C -1.331 175.201 176.600 -0.114 0.000 0.942 63 K CA -0.567 55.639 56.287 -0.136 0.000 0.808 63 K CB 2.471 34.931 32.500 -0.067 0.000 1.189 63 K HN 0.259 nan 8.250 nan 0.000 0.428 64 V N 4.874 124.691 119.914 -0.161 0.000 2.435 64 V HA 0.423 4.543 4.120 -0.000 0.000 0.290 64 V C -0.203 175.926 176.094 0.058 0.000 1.030 64 V CA -0.828 61.458 62.300 -0.023 0.000 0.881 64 V CB 1.301 33.154 31.823 0.050 0.000 0.983 64 V HN 0.658 nan 8.190 nan 0.000 0.445 65 L N 2.849 124.109 121.223 0.062 0.000 2.322 65 L HA 0.603 4.943 4.340 -0.000 0.000 0.269 65 L C 1.366 178.278 176.870 0.071 0.000 1.012 65 L CA -0.604 54.275 54.840 0.064 0.000 0.815 65 L CB 1.597 43.681 42.059 0.042 0.000 1.295 65 L HN 0.752 nan 8.230 nan 0.000 0.438 66 G N 0.326 109.163 108.800 0.062 0.000 3.279 66 G HA2 0.042 4.002 3.960 -0.000 0.000 0.230 66 G HA3 0.042 4.002 3.960 -0.000 0.000 0.230 66 G C 0.343 175.265 174.900 0.036 0.000 1.230 66 G CA -0.050 45.081 45.100 0.052 0.000 0.891 66 G HN 0.437 nan 8.290 nan 0.000 0.518 67 S N -0.157 115.563 115.700 0.034 0.000 2.562 67 S HA 0.670 5.140 4.470 -0.000 0.000 0.275 67 S C 0.770 175.384 174.600 0.022 0.000 1.281 67 S CA 0.518 58.733 58.200 0.025 0.000 1.045 67 S CB 1.250 64.463 63.200 0.022 0.000 0.962 67 S HN 1.271 nan 8.310 nan 0.000 0.503 68 G N 0.975 109.784 108.800 0.015 0.000 2.685 68 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.387 68 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.387 68 G C -1.242 173.663 174.900 0.008 0.000 1.324 68 G CA -0.589 44.516 45.100 0.009 0.000 0.878 68 G HN 0.924 nan 8.290 nan 0.000 0.527 69 V N 0.224 120.139 119.914 0.002 0.000 2.540 69 V HA 0.714 4.834 4.120 -0.000 0.000 0.302 69 V C -0.071 176.022 176.094 -0.001 0.000 1.035 69 V CA -0.603 61.698 62.300 0.001 0.000 0.873 69 V CB 1.521 33.342 31.823 -0.003 0.000 0.992 69 V HN 1.173 nan 8.190 nan 0.000 0.428 70 L N 4.082 125.308 121.223 0.004 0.000 2.313 70 L HA 0.536 4.876 4.340 -0.000 0.000 0.283 70 L C 0.519 177.390 176.870 0.001 0.000 1.013 70 L CA 0.709 55.552 54.840 0.005 0.000 0.816 70 L CB 1.740 43.808 42.059 0.016 0.000 1.236 70 L HN 0.736 nan 8.230 nan 0.000 0.419 71 Q N 2.481 122.280 119.800 -0.002 0.000 2.471 71 Q HA 0.224 4.564 4.340 -0.000 0.000 0.241 71 Q C -0.184 175.816 176.000 -0.000 0.000 0.886 71 Q CA -0.085 55.716 55.803 -0.003 0.000 0.953 71 Q CB 0.572 29.306 28.738 -0.006 0.000 1.108 71 Q HN 0.574 nan 8.270 nan 0.000 0.575 72 K N 2.210 122.611 120.400 0.002 0.000 2.485 72 K HA -0.052 4.268 4.320 -0.000 0.000 0.277 72 K C -0.337 176.268 176.600 0.009 0.000 0.990 72 K CA 0.262 56.552 56.287 0.006 0.000 0.994 72 K CB 0.249 32.755 32.500 0.010 0.000 0.906 72 K HN -0.032 nan 8.250 nan 0.000 0.488 73 D N 3.203 123.608 120.400 0.009 0.000 2.522 73 D HA 0.129 4.769 4.640 -0.000 0.000 0.218 73 D C -0.677 175.632 176.300 0.015 0.000 1.149 73 D CA -0.554 53.450 54.000 0.008 0.000 0.981 73 D CB 0.045 40.847 40.800 0.004 0.000 1.041 73 D HN 0.269 nan 8.370 nan 0.000 0.518 74 V N 0.223 120.150 119.914 0.023 0.000 2.994 74 V HA 0.696 4.816 4.120 -0.000 0.000 0.318 74 V C 0.289 176.407 176.094 0.041 0.000 1.085 74 V CA -0.830 61.492 62.300 0.036 0.000 0.998 74 V CB 1.778 33.630 31.823 0.049 0.000 1.063 74 V HN 0.221 nan 8.190 nan 0.000 0.447 75 T N 2.474 117.060 114.554 0.054 0.000 2.743 75 T HA 0.580 4.930 4.350 -0.000 0.000 0.292 75 T C -0.300 174.462 174.700 0.103 0.000 0.972 75 T CA -0.180 61.959 62.100 0.065 0.000 0.967 75 T CB 0.999 69.906 68.868 0.065 0.000 0.926 75 T HN 0.658 nan 8.240 nan 0.000 0.459 76 V N 3.092 123.084 119.914 0.130 0.000 2.398 76 V HA 0.731 4.851 4.120 -0.000 0.000 0.286 76 V C 0.189 176.467 176.094 0.307 0.000 1.026 76 V CA -0.913 61.513 62.300 0.211 0.000 0.868 76 V CB 1.317 33.301 31.823 0.267 0.000 0.982 76 V HN 1.016 nan 8.190 nan 0.000 0.443 77 A N 4.255 127.225 122.820 0.251 0.000 2.304 77 A HA 0.958 5.278 4.320 -0.000 0.000 0.314 77 A C -0.074 177.570 177.584 0.100 0.000 1.187 77 A CA -0.032 52.146 52.037 0.235 0.000 0.810 77 A CB 1.169 20.287 19.000 0.197 0.000 1.183 77 A HN 1.326 nan 8.150 nan 0.000 0.487 78 A N 1.704 124.493 122.820 -0.052 0.000 2.564 78 A HA 0.674 4.994 4.320 -0.000 0.000 0.288 78 A C 0.638 178.049 177.584 -0.287 0.000 1.164 78 A CA -0.107 51.739 52.037 -0.317 0.000 0.712 78 A CB 0.171 18.725 19.000 -0.743 0.000 1.303 78 A HN 1.040 nan 8.150 nan 0.000 0.418 79 V N 0.041 119.806 119.914 -0.249 0.000 2.453 79 V HA 0.069 4.189 4.120 -0.000 0.000 0.247 79 V C 0.635 176.626 176.094 -0.172 0.000 1.048 79 V CA 2.567 64.775 62.300 -0.152 0.000 1.049 79 V CB -0.661 31.104 31.823 -0.097 0.000 0.672 79 V HN 0.927 nan 8.190 nan 0.000 0.457 80 D N -2.727 117.474 120.400 -0.331 0.000 2.694 80 D HA 0.414 5.054 4.640 -0.000 0.000 0.260 80 D C -1.743 174.289 176.300 -0.447 0.000 1.250 80 D CA -0.572 53.283 54.000 -0.241 0.000 0.763 80 D CB 1.363 42.129 40.800 -0.056 0.000 1.311 80 D HN -0.067 nan 8.370 nan 0.000 0.420 81 F N 0.632 120.592 119.950 0.017 0.000 2.551 81 F HA 0.488 5.015 4.527 -0.000 0.000 0.316 81 F C 0.843 176.652 175.800 0.015 0.000 1.089 81 F CA -0.935 57.076 58.000 0.018 0.000 0.915 81 F CB 1.916 40.926 39.000 0.016 0.000 1.186 81 F HN 0.218 nan 8.300 nan 0.000 0.456 82 S N 0.359 116.173 115.700 0.191 0.000 2.589 82 S HA 0.308 4.778 4.470 -0.000 0.000 0.265 82 S C 1.291 175.962 174.600 0.118 0.000 1.342 82 S CA -0.197 58.073 58.200 0.117 0.000 1.005 82 S CB 1.044 64.293 63.200 0.081 0.000 0.909 82 S HN 0.965 nan 8.310 nan 0.000 0.555 83 G N 0.625 109.469 108.800 0.074 0.000 2.442 83 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.219 83 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.219 83 G C 1.239 176.163 174.900 0.039 0.000 1.141 83 G CA 1.184 46.314 45.100 0.051 0.000 0.763 83 G HN 0.739 nan 8.290 nan 0.000 0.554 84 T N 1.457 116.036 114.554 0.042 0.000 2.777 84 T HA 0.091 4.441 4.350 -0.000 0.000 0.266 84 T C 2.839 177.562 174.700 0.038 0.000 1.040 84 T CA 1.364 63.483 62.100 0.032 0.000 1.141 84 T CB -0.343 68.544 68.868 0.031 0.000 0.868 84 T HN 0.373 nan 8.240 nan 0.000 0.444 85 A N 1.627 124.489 122.820 0.070 0.000 1.851 85 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 85 A C 2.168 179.780 177.584 0.047 0.000 1.195 85 A CA 2.115 54.210 52.037 0.096 0.000 0.622 85 A CB -0.809 18.301 19.000 0.184 0.000 0.831 85 A HN 0.608 nan 8.150 nan 0.000 0.444 86 E N -1.105 119.103 120.200 0.014 0.000 2.209 86 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 86 E C 1.809 178.338 176.600 -0.118 0.000 0.993 86 E CA 1.579 57.876 56.400 -0.171 0.000 0.819 86 E CB -0.120 29.468 29.700 -0.187 0.000 0.745 86 E HN 0.584 nan 8.360 nan 0.000 0.477 87 T N 0.275 114.799 114.554 -0.050 0.000 2.851 87 T HA -0.028 4.322 4.350 -0.000 0.000 0.262 87 T C 1.604 176.284 174.700 -0.032 0.000 1.043 87 T CA 0.947 63.024 62.100 -0.039 0.000 1.140 87 T CB 0.005 68.862 68.868 -0.018 0.000 0.872 87 T HN 0.132 nan 8.240 nan 0.000 0.446 88 K N 0.682 121.072 120.400 -0.017 0.000 2.097 88 K HA 0.075 4.395 4.320 -0.000 0.000 0.205 88 K C 2.176 178.766 176.600 -0.017 0.000 1.050 88 K CA 0.995 57.276 56.287 -0.009 0.000 0.938 88 K CB -0.238 32.266 32.500 0.007 0.000 0.718 88 K HN 0.331 nan 8.250 nan 0.000 0.442 89 I N 1.432 121.985 120.570 -0.029 0.000 2.202 89 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 89 I C 1.449 177.533 176.117 -0.055 0.000 1.091 89 I CA 1.138 62.416 61.300 -0.037 0.000 1.368 89 I CB -0.243 37.724 38.000 -0.054 0.000 1.058 89 I HN 0.082 nan 8.210 nan 0.000 0.410 90 D N 0.619 120.970 120.400 -0.082 0.000 2.351 90 D HA -0.159 4.481 4.640 -0.000 0.000 0.216 90 D C 2.137 178.410 176.300 -0.045 0.000 0.968 90 D CA 0.840 54.796 54.000 -0.073 0.000 0.899 90 D CB -0.097 40.649 40.800 -0.089 0.000 0.907 90 D HN 0.493 nan 8.370 nan 0.000 0.514 91 Q N -0.340 119.440 119.800 -0.034 0.000 2.187 91 Q HA -0.040 4.300 4.340 -0.000 0.000 0.199 91 Q C 2.013 178.003 176.000 -0.018 0.000 0.957 91 Q CA 1.001 56.790 55.803 -0.023 0.000 0.857 91 Q CB 0.473 29.201 28.738 -0.017 0.000 0.929 91 Q HN 0.332 nan 8.270 nan 0.000 0.453 92 V N -5.522 114.382 119.914 -0.016 0.000 3.502 92 V HA 0.518 4.638 4.120 -0.000 0.000 0.288 92 V C 0.573 176.662 176.094 -0.009 0.000 1.461 92 V CA 0.397 62.691 62.300 -0.010 0.000 1.029 92 V CB 0.730 32.549 31.823 -0.006 0.000 0.843 92 V HN 0.217 nan 8.190 nan 0.000 0.438 93 G N -0.066 108.725 108.800 -0.015 0.000 3.008 93 G HA2 0.589 4.548 3.960 -0.000 0.000 0.148 93 G HA3 0.589 4.548 3.960 -0.000 0.000 0.148 93 G C -1.486 173.398 174.900 -0.028 0.000 1.184 93 G CA -0.004 45.088 45.100 -0.012 0.000 1.087 93 G HN 0.262 nan 8.290 nan 0.000 0.602 94 E N -0.514 119.668 120.200 -0.030 0.000 2.291 94 E HA 0.557 4.907 4.350 -0.000 0.000 0.276 94 E C -0.916 175.631 176.600 -0.088 0.000 0.896 94 E CA -0.816 55.550 56.400 -0.056 0.000 0.774 94 E CB 1.991 31.673 29.700 -0.029 0.000 1.227 94 E HN 0.719 nan 8.360 nan 0.000 0.413 95 A N 3.375 126.069 122.820 -0.210 0.000 2.289 95 A HA 0.593 4.913 4.320 -0.000 0.000 0.298 95 A C -0.767 176.643 177.584 -0.289 0.000 1.208 95 A CA -0.364 51.402 52.037 -0.451 0.000 0.845 95 A CB 0.831 19.276 19.000 -0.925 0.000 1.125 95 A HN 0.318 nan 8.150 nan 0.000 0.517 96 V N 2.387 122.293 119.914 -0.013 0.000 2.789 96 V HA 0.500 4.619 4.120 -0.000 0.000 0.311 96 V C 0.556 176.823 176.094 0.289 0.000 1.073 96 V CA -0.342 62.024 62.300 0.110 0.000 0.921 96 V CB 2.263 34.140 31.823 0.090 0.000 1.009 96 V HN 1.118 nan 8.190 nan 0.000 0.426 97 S N 4.092 119.905 115.700 0.188 0.000 2.564 97 S HA 0.215 4.685 4.470 -0.000 0.000 0.278 97 S C 0.918 175.549 174.600 0.052 0.000 1.333 97 S CA -0.307 57.988 58.200 0.158 0.000 1.048 97 S CB 0.883 64.137 63.200 0.091 0.000 0.900 97 S HN 0.550 nan 8.310 nan 0.000 0.505 98 L N 3.035 124.259 121.223 0.003 0.000 2.187 98 L HA -0.030 4.310 4.340 -0.000 0.000 0.213 98 L C 2.340 179.095 176.870 -0.191 0.000 1.100 98 L CA 1.832 56.612 54.840 -0.100 0.000 0.765 98 L CB -1.087 40.907 42.059 -0.108 0.000 0.904 98 L HN 0.826 nan 8.230 nan 0.000 0.437 99 E N -1.276 118.852 120.200 -0.120 0.000 2.150 99 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 99 E C 2.189 178.715 176.600 -0.124 0.000 0.985 99 E CA 0.941 57.261 56.400 -0.133 0.000 0.814 99 E CB -0.084 29.571 29.700 -0.076 0.000 0.752 99 E HN 0.581 nan 8.360 nan 0.000 0.466 100 Q N -0.274 119.481 119.800 -0.076 0.000 2.163 100 Q HA 0.071 4.411 4.340 -0.000 0.000 0.198 100 Q C 2.245 178.207 176.000 -0.064 0.000 0.954 100 Q CA 0.935 56.708 55.803 -0.050 0.000 0.851 100 Q CB -0.049 28.683 28.738 -0.009 0.000 0.928 100 Q HN 0.277 nan 8.270 nan 0.000 0.459 101 A N 1.433 124.204 122.820 -0.082 0.000 1.883 101 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 101 A C 2.056 179.534 177.584 -0.177 0.000 1.186 101 A CA 1.208 53.210 52.037 -0.058 0.000 0.624 101 A CB -0.751 18.238 19.000 -0.019 0.000 0.822 101 A HN 0.306 nan 8.150 nan 0.000 0.444 102 I N -0.674 119.608 120.570 -0.479 0.000 2.335 102 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 102 I C 2.562 178.548 176.117 -0.219 0.000 1.129 102 I CA 1.887 62.819 61.300 -0.613 0.000 1.402 102 I CB -0.261 37.354 38.000 -0.641 0.000 1.069 102 I HN 0.581 nan 8.210 nan 0.000 0.424 103 E N 1.017 121.136 120.200 -0.134 0.000 2.060 103 E HA -0.149 4.201 4.350 -0.000 0.000 0.189 103 E C 1.693 178.291 176.600 -0.003 0.000 0.974 103 E CA 0.748 57.115 56.400 -0.055 0.000 0.808 103 E CB 0.163 29.834 29.700 -0.049 0.000 0.768 103 E HN 0.433 nan 8.360 nan 0.000 0.453 104 N N 1.007 119.713 118.700 0.011 0.000 2.494 104 N HA -0.092 4.648 4.740 -0.000 0.000 0.182 104 N C 0.061 175.621 175.510 0.084 0.000 1.076 104 N CA 0.625 53.700 53.050 0.042 0.000 0.908 104 N CB 0.125 38.637 38.487 0.041 0.000 0.967 104 N HN 0.069 nan 8.380 nan 0.000 0.449 105 N N -0.169 118.605 118.700 0.124 0.000 2.824 105 N HA 0.136 4.876 4.740 -0.000 0.000 0.224 105 N C -2.465 173.250 175.510 0.343 0.000 1.418 105 N CA -1.212 51.967 53.050 0.215 0.000 0.743 105 N CB 1.047 39.694 38.487 0.268 0.000 1.395 105 N HN -0.156 nan 8.380 nan 0.000 0.548 106 P HA 0.031 nan 4.420 nan 0.000 0.233 106 P C 0.139 177.669 177.300 0.383 0.000 1.167 106 P CA 0.791 64.075 63.100 0.307 0.000 0.770 106 P CB 0.616 32.398 31.700 0.137 0.000 0.837 107 E N -0.230 120.119 120.200 0.249 0.000 2.489 107 E HA 0.236 4.586 4.350 -0.000 0.000 0.193 107 E C 1.207 177.807 176.600 0.001 0.000 1.057 107 E CA 0.236 56.705 56.400 0.115 0.000 0.866 107 E CB -1.014 28.729 29.700 0.072 0.000 0.916 107 E HN 0.150 nan 8.360 nan 0.000 0.500 108 G N 1.864 110.697 108.800 0.055 0.000 2.369 108 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.286 108 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.286 108 G C 0.020 174.767 174.900 -0.254 0.000 0.938 108 G CA 0.659 45.530 45.100 -0.382 0.000 1.271 108 G HN 0.294 nan 8.290 nan 0.000 0.488 109 S N 0.551 116.214 115.700 -0.061 0.000 2.537 109 S HA 0.685 5.155 4.470 -0.000 0.000 0.301 109 S C 0.321 174.946 174.600 0.041 0.000 1.092 109 S CA -0.468 57.696 58.200 -0.061 0.000 1.048 109 S CB 1.463 64.687 63.200 0.040 0.000 1.053 109 S HN 0.883 nan 8.310 nan 0.000 0.501 110 H N -1.276 117.766 119.070 -0.046 0.000 2.672 110 H HA -0.118 4.438 4.556 -0.000 0.000 0.325 110 H C -0.522 174.793 175.328 -0.022 0.000 1.158 110 H CA 0.828 56.861 56.048 -0.024 0.000 1.134 110 H CB -1.657 28.104 29.762 -0.002 0.000 1.553 110 H HN 0.703 nan 8.280 nan 0.000 0.419 111 V N 0.825 120.729 119.914 -0.016 0.000 2.823 111 V HA 0.740 4.860 4.120 -0.000 0.000 0.312 111 V C -0.362 175.707 176.094 -0.041 0.000 1.072 111 V CA -0.978 61.306 62.300 -0.026 0.000 0.937 111 V CB 2.724 34.470 31.823 -0.129 0.000 1.013 111 V HN 0.445 nan 8.190 nan 0.000 0.430 112 R N 4.109 124.605 120.500 -0.007 0.000 2.502 112 R HA 0.687 5.027 4.340 -0.000 0.000 0.300 112 R C -1.887 174.411 176.300 -0.003 0.000 0.984 112 R CA -0.355 55.740 56.100 -0.008 0.000 0.882 112 R CB 1.867 32.181 30.300 0.024 0.000 1.180 112 R HN 0.635 nan 8.270 nan 0.000 0.444 113 V N 6.225 126.122 119.914 -0.028 0.000 2.488 113 V HA 0.401 4.521 4.120 -0.000 0.000 0.277 113 V C 0.022 176.109 176.094 -0.011 0.000 1.046 113 V CA -0.308 61.980 62.300 -0.020 0.000 0.986 113 V CB 1.103 32.901 31.823 -0.043 0.000 0.989 113 V HN 0.601 nan 8.190 nan 0.000 0.475 114 I N 6.053 126.630 120.570 0.012 0.000 2.533 114 I HA 0.634 4.804 4.170 -0.000 0.000 0.290 114 I C -0.022 176.106 176.117 0.019 0.000 1.056 114 I CA -0.488 60.826 61.300 0.023 0.000 1.057 114 I CB 1.974 40.014 38.000 0.068 0.000 1.240 114 I HN 0.812 nan 8.210 nan 0.000 0.423 115 R N 0.000 120.507 120.500 0.012 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.108 56.100 0.014 0.000 0.921 115 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535