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 3cd6_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 0.007 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 K N 1.366 121.773 120.400 0.012 0.000 2.219 2 K HA 0.461 4.781 4.320 -0.000 0.000 0.258 2 K C 0.788 177.394 176.600 0.009 0.000 1.008 2 K CA -0.400 55.895 56.287 0.014 0.000 0.928 2 K CB 1.077 33.592 32.500 0.025 0.000 0.983 2 K HN 0.779 nan 8.250 nan 0.000 0.484 3 T N -0.166 114.393 114.554 0.008 0.000 2.955 3 T HA -0.020 4.330 4.350 -0.000 0.000 0.251 3 T C 0.249 174.953 174.700 0.007 0.000 1.002 3 T CA -0.026 62.077 62.100 0.005 0.000 0.970 3 T CB 0.048 68.917 68.868 0.002 0.000 1.091 3 T HN 0.444 nan 8.240 nan 0.000 0.495 4 N N 2.409 121.115 118.700 0.010 0.000 2.420 4 N HA 0.178 4.918 4.740 -0.000 0.000 0.262 4 N C -2.094 173.422 175.510 0.010 0.000 1.144 4 N CA -1.712 51.344 53.050 0.011 0.000 0.952 4 N CB 1.770 40.267 38.487 0.016 0.000 1.081 4 N HN 0.094 nan 8.380 nan 0.000 0.480 5 P HA 0.024 nan 4.420 nan 0.000 0.221 5 P C 0.915 178.217 177.300 0.003 0.000 1.150 5 P CA 0.993 64.095 63.100 0.004 0.000 0.800 5 P CB 0.399 32.101 31.700 0.003 0.000 0.787 6 R N -0.939 119.563 120.500 0.004 0.000 2.090 6 R HA -0.011 4.329 4.340 -0.000 0.000 0.228 6 R C 2.075 178.376 176.300 0.001 0.000 1.110 6 R CA 0.817 56.918 56.100 0.002 0.000 0.973 6 R CB -1.128 29.174 30.300 0.004 0.000 0.869 6 R HN 0.182 nan 8.270 nan 0.000 0.440 7 L N 0.720 121.947 121.223 0.008 0.000 2.109 7 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 7 L C 1.886 178.761 176.870 0.008 0.000 1.086 7 L CA 1.681 56.528 54.840 0.012 0.000 0.760 7 L CB -0.190 41.887 42.059 0.030 0.000 0.910 7 L HN -0.046 nan 8.230 nan 0.000 0.437 8 S N -1.031 114.674 115.700 0.009 0.000 2.423 8 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 8 S C 1.955 176.554 174.600 -0.002 0.000 1.014 8 S CA 1.249 59.453 58.200 0.006 0.000 0.965 8 S CB -0.195 63.009 63.200 0.007 0.000 0.785 8 S HN 0.557 nan 8.310 nan 0.000 0.495 9 S N 1.675 117.371 115.700 -0.006 0.000 2.362 9 S HA 0.060 4.530 4.470 -0.000 0.000 0.221 9 S C 1.789 176.374 174.600 -0.024 0.000 1.032 9 S CA 0.535 58.727 58.200 -0.014 0.000 0.973 9 S CB -0.422 62.769 63.200 -0.015 0.000 0.849 9 S HN 0.372 nan 8.310 nan 0.000 0.465 10 L N 2.235 123.443 121.223 -0.026 0.000 2.079 10 L HA 0.003 4.343 4.340 -0.000 0.000 0.210 10 L C 1.810 178.657 176.870 -0.039 0.000 1.081 10 L CA 1.591 56.406 54.840 -0.042 0.000 0.752 10 L CB -0.615 41.422 42.059 -0.037 0.000 0.896 10 L HN 0.287 nan 8.230 nan 0.000 0.433 11 I N -0.613 119.945 120.570 -0.020 0.000 2.353 11 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 11 I C 2.551 178.663 176.117 -0.007 0.000 1.119 11 I CA 1.008 62.304 61.300 -0.008 0.000 1.417 11 I CB -0.593 37.410 38.000 0.004 0.000 1.078 11 I HN 0.348 nan 8.210 nan 0.000 0.421 12 A N 0.468 123.281 122.820 -0.011 0.000 1.930 12 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 12 A C 1.905 179.476 177.584 -0.022 0.000 1.175 12 A CA 1.903 53.934 52.037 -0.011 0.000 0.627 12 A CB -0.478 18.515 19.000 -0.011 0.000 0.815 12 A HN 0.318 nan 8.150 nan 0.000 0.443 13 D N -0.138 120.237 120.400 -0.041 0.000 2.183 13 D HA -0.043 4.597 4.640 -0.000 0.000 0.203 13 D C 1.857 178.101 176.300 -0.093 0.000 0.969 13 D CA 0.727 54.685 54.000 -0.070 0.000 0.842 13 D CB -0.233 40.512 40.800 -0.092 0.000 0.957 13 D HN 0.436 nan 8.370 nan 0.000 0.484 14 L N 0.343 121.522 121.223 -0.074 0.000 2.156 14 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 14 L C 2.272 179.171 176.870 0.048 0.000 1.095 14 L CA 0.999 55.815 54.840 -0.039 0.000 0.770 14 L CB -0.030 42.042 42.059 0.021 0.000 0.914 14 L HN -0.069 nan 8.230 nan 0.000 0.439 15 K N -0.998 119.420 120.400 0.029 0.000 2.076 15 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 15 K C 2.360 178.982 176.600 0.037 0.000 1.051 15 K CA 1.263 57.576 56.287 0.042 0.000 0.949 15 K CB -0.137 32.379 32.500 0.026 0.000 0.726 15 K HN 0.035 nan 8.250 nan 0.000 0.443 16 S N 0.448 116.156 115.700 0.013 0.000 2.419 16 S HA -0.098 4.372 4.470 -0.000 0.000 0.233 16 S C 1.841 176.453 174.600 0.021 0.000 1.016 16 S CA 1.157 59.362 58.200 0.009 0.000 0.974 16 S CB -0.076 63.119 63.200 -0.009 0.000 0.786 16 S HN 0.375 nan 8.310 nan 0.000 0.492 17 A N 0.161 122.994 122.820 0.022 0.000 2.072 17 A HA 0.552 4.872 4.320 -0.000 0.000 0.216 17 A C 2.170 179.853 177.584 0.165 0.000 1.156 17 A CA 1.066 53.138 52.037 0.058 0.000 0.701 17 A CB -0.637 18.337 19.000 -0.045 0.000 0.816 17 A HN 0.607 nan 8.150 nan 0.000 0.458 18 A N 0.007 122.922 122.820 0.158 0.000 1.975 18 A HA 0.039 4.359 4.320 -0.000 0.000 0.215 18 A C 2.135 179.771 177.584 0.085 0.000 1.170 18 A CA 0.986 53.116 52.037 0.154 0.000 0.656 18 A CB -0.205 18.877 19.000 0.138 0.000 0.821 18 A HN 0.477 nan 8.150 nan 0.000 0.449 19 R N -0.652 119.887 120.500 0.064 0.000 2.210 19 R HA 0.138 4.478 4.340 -0.000 0.000 0.203 19 R C 1.968 178.290 176.300 0.037 0.000 1.010 19 R CA 1.080 57.205 56.100 0.041 0.000 1.008 19 R CB 0.043 30.361 30.300 0.031 0.000 0.923 19 R HN 0.436 nan 8.270 nan 0.000 0.469 20 S N -0.121 115.605 115.700 0.044 0.000 2.384 20 S HA 0.115 4.585 4.470 -0.000 0.000 0.217 20 S C 0.882 175.508 174.600 0.044 0.000 1.041 20 S CA 0.173 58.395 58.200 0.037 0.000 0.948 20 S CB 0.331 63.550 63.200 0.031 0.000 0.872 20 S HN 0.090 nan 8.310 nan 0.000 0.512 21 S N 0.398 116.138 115.700 0.066 0.000 2.713 21 S HA 0.497 4.967 4.470 -0.000 0.000 0.277 21 S C 1.060 175.699 174.600 0.065 0.000 1.168 21 S CA -0.406 57.838 58.200 0.072 0.000 0.994 21 S CB 0.812 64.076 63.200 0.107 0.000 1.054 21 S HN 0.466 nan 8.310 nan 0.000 0.555 22 G N 0.135 108.965 108.800 0.050 0.000 3.332 22 G HA2 0.396 4.356 3.960 -0.000 0.000 0.242 22 G HA3 0.396 4.356 3.960 -0.000 0.000 0.242 22 G C 0.412 175.312 174.900 -0.000 0.000 1.276 22 G CA -0.325 44.787 45.100 0.021 0.000 0.988 22 G HN 0.712 nan 8.290 nan 0.000 0.517 23 G N -1.101 107.718 108.800 0.032 0.000 2.353 23 G HA2 0.493 4.453 3.960 -0.000 0.000 0.284 23 G HA3 0.493 4.453 3.960 -0.000 0.000 0.284 23 G C 0.603 175.466 174.900 -0.061 0.000 1.172 23 G CA 0.306 45.378 45.100 -0.048 0.000 0.854 23 G HN 0.348 nan 8.290 nan 0.000 0.485 24 A N 1.662 124.393 122.820 -0.148 0.000 2.324 24 A HA 0.291 4.611 4.320 -0.000 0.000 0.220 24 A C 2.108 179.606 177.584 -0.143 0.000 1.209 24 A CA 0.995 52.969 52.037 -0.105 0.000 0.918 24 A CB 0.088 19.032 19.000 -0.094 0.000 0.959 24 A HN 1.093 nan 8.150 nan 0.000 0.507 25 V N -3.948 115.786 119.914 -0.300 0.000 2.488 25 V HA -0.135 3.985 4.120 -0.000 0.000 0.246 25 V C 2.086 178.086 176.094 -0.156 0.000 1.046 25 V CA 1.167 63.264 62.300 -0.338 0.000 1.053 25 V CB -1.573 29.878 31.823 -0.619 0.000 0.679 25 V HN 0.675 nan 8.190 nan 0.000 0.458 26 W N 1.688 122.978 121.300 -0.016 0.000 2.402 26 W HA 0.175 4.835 4.660 -0.000 0.000 0.286 26 W C 2.558 179.066 176.519 -0.020 0.000 1.221 26 W CA 0.461 57.796 57.345 -0.017 0.000 1.257 26 W CB -0.507 28.947 29.460 -0.010 0.000 1.120 26 W HN 0.343 nan 8.180 nan 0.000 0.551 27 G N -0.445 108.461 108.800 0.178 0.000 2.551 27 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 27 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 27 G C 0.836 175.767 174.900 0.053 0.000 1.137 27 G CA 1.104 46.261 45.100 0.096 0.000 0.798 27 G HN 0.183 nan 8.290 nan 0.000 0.536 28 D N -0.435 119.983 120.400 0.031 0.000 2.194 28 D HA -0.025 4.615 4.640 -0.000 0.000 0.204 28 D C 2.533 178.840 176.300 0.012 0.000 0.964 28 D CA 0.350 54.351 54.000 0.002 0.000 0.846 28 D CB 0.255 41.033 40.800 -0.036 0.000 0.962 28 D HN 0.121 nan 8.370 nan 0.000 0.490 29 V N 0.341 120.283 119.914 0.047 0.000 2.488 29 V HA -0.039 4.081 4.120 -0.000 0.000 0.246 29 V C 2.408 178.514 176.094 0.020 0.000 1.046 29 V CA 1.392 63.718 62.300 0.044 0.000 1.053 29 V CB -0.457 31.444 31.823 0.130 0.000 0.679 29 V HN 0.251 nan 8.190 nan 0.000 0.458 30 A N -0.245 122.605 122.820 0.050 0.000 1.933 30 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 30 A C 2.157 179.750 177.584 0.015 0.000 1.175 30 A CA 1.890 53.945 52.037 0.029 0.000 0.628 30 A CB -0.425 18.603 19.000 0.047 0.000 0.814 30 A HN 0.601 nan 8.150 nan 0.000 0.444 31 E N -1.203 119.007 120.200 0.017 0.000 2.150 31 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 31 E C 2.246 178.854 176.600 0.013 0.000 0.985 31 E CA 1.079 57.488 56.400 0.015 0.000 0.814 31 E CB -0.030 29.678 29.700 0.013 0.000 0.752 31 E HN 0.445 nan 8.360 nan 0.000 0.466 32 R N 0.835 121.330 120.500 -0.009 0.000 2.127 32 R HA 0.024 4.364 4.340 -0.000 0.000 0.217 32 R C 1.876 178.136 176.300 -0.067 0.000 1.074 32 R CA 0.837 56.925 56.100 -0.019 0.000 0.991 32 R CB -0.288 29.984 30.300 -0.047 0.000 0.895 32 R HN 0.145 nan 8.270 nan 0.000 0.450 33 L N 0.103 121.249 121.223 -0.129 0.000 2.217 33 L HA -0.006 4.334 4.340 -0.000 0.000 0.211 33 L C 1.840 178.770 176.870 0.099 0.000 1.107 33 L CA 1.259 55.984 54.840 -0.191 0.000 0.783 33 L CB -0.316 41.650 42.059 -0.155 0.000 0.919 33 L HN 0.290 nan 8.230 nan 0.000 0.442 34 E N 0.012 120.258 120.200 0.076 0.000 2.208 34 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 34 E C 0.589 177.253 176.600 0.106 0.000 0.988 34 E CA 0.352 56.801 56.400 0.083 0.000 0.828 34 E CB 0.278 30.006 29.700 0.046 0.000 0.763 34 E HN 0.383 nan 8.360 nan 0.000 0.478 35 K N 1.281 121.762 120.400 0.135 0.000 2.180 35 K HA 0.125 4.445 4.320 -0.000 0.000 0.251 35 K C -2.452 174.215 176.600 0.112 0.000 1.014 35 K CA -1.704 54.651 56.287 0.114 0.000 0.913 35 K CB 0.132 32.697 32.500 0.110 0.000 1.008 35 K HN -0.185 nan 8.250 nan 0.000 0.490 36 P HA -0.037 nan 4.420 nan 0.000 0.267 36 P C 0.037 177.136 177.300 -0.335 0.000 1.201 36 P CA 0.315 63.353 63.100 -0.104 0.000 0.775 36 P CB 0.482 32.143 31.700 -0.065 0.000 0.854 37 R N 2.100 122.323 120.500 -0.461 0.000 2.105 37 R HA -0.207 4.133 4.340 -0.000 0.000 0.239 37 R C 2.228 178.307 176.300 -0.368 0.000 1.135 37 R CA 1.690 57.380 56.100 -0.683 0.000 0.967 37 R CB -0.411 29.685 30.300 -0.341 0.000 0.861 37 R HN 0.560 nan 8.270 nan 0.000 0.442 38 R N 0.467 120.856 120.500 -0.185 0.000 2.193 38 R HA -0.062 4.278 4.340 -0.000 0.000 0.229 38 R C 1.693 177.972 176.300 -0.035 0.000 1.110 38 R CA 1.791 57.841 56.100 -0.083 0.000 0.988 38 R CB -0.610 29.658 30.300 -0.053 0.000 0.871 38 R HN 0.183 nan 8.270 nan 0.000 0.458 39 T N -2.690 111.851 114.554 -0.023 0.000 3.081 39 T HA 0.053 4.403 4.350 -0.000 0.000 0.250 39 T C 0.525 175.315 174.700 0.151 0.000 1.100 39 T CA -0.227 61.907 62.100 0.057 0.000 1.038 39 T CB -0.392 68.517 68.868 0.068 0.000 0.962 39 T HN 0.354 nan 8.240 nan 0.000 0.516 40 H N 1.156 120.222 119.070 -0.007 0.000 2.757 40 H HA 0.495 5.051 4.556 -0.000 0.000 0.370 40 H C 0.499 175.820 175.328 -0.013 0.000 1.172 40 H CA -0.590 55.451 56.048 -0.011 0.000 1.426 40 H CB 0.604 30.357 29.762 -0.014 0.000 1.438 40 H HN 0.403 nan 8.280 nan 0.000 0.612 41 A N 2.103 124.979 122.820 0.093 0.000 2.409 41 A HA 0.137 4.457 4.320 -0.000 0.000 0.267 41 A C -0.129 177.470 177.584 0.025 0.000 1.127 41 A CA -0.391 51.668 52.037 0.036 0.000 0.795 41 A CB 0.045 19.045 19.000 -0.001 0.000 1.061 41 A HN 0.786 nan 8.150 nan 0.000 0.502 42 E N 2.074 122.288 120.200 0.023 0.000 2.346 42 E HA 0.400 4.750 4.350 -0.000 0.000 0.239 42 E C -1.288 175.321 176.600 0.015 0.000 0.943 42 E CA -0.317 56.091 56.400 0.014 0.000 0.751 42 E CB 1.540 31.251 29.700 0.019 0.000 1.241 42 E HN 0.417 nan 8.360 nan 0.000 0.423 43 V N 3.074 122.992 119.914 0.007 0.000 2.398 43 V HA 0.274 4.394 4.120 -0.000 0.000 0.286 43 V C 0.340 176.450 176.094 0.026 0.000 1.026 43 V CA -1.000 61.312 62.300 0.021 0.000 0.868 43 V CB 1.268 33.104 31.823 0.021 0.000 0.982 43 V HN 0.562 nan 8.190 nan 0.000 0.443 44 N N 2.715 121.435 118.700 0.033 0.000 2.458 44 N HA 0.438 5.178 4.740 -0.000 0.000 0.271 44 N C 1.076 176.611 175.510 0.040 0.000 1.210 44 N CA -0.606 52.465 53.050 0.035 0.000 0.978 44 N CB 2.046 40.549 38.487 0.027 0.000 1.206 44 N HN 0.480 nan 8.380 nan 0.000 0.536 45 L N 0.521 121.769 121.223 0.041 0.000 2.131 45 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 45 L C 2.324 179.204 176.870 0.018 0.000 1.092 45 L CA 1.178 56.041 54.840 0.039 0.000 0.759 45 L CB -0.681 41.402 42.059 0.039 0.000 0.903 45 L HN 0.689 nan 8.230 nan 0.000 0.435 46 G N -0.328 108.474 108.800 0.005 0.000 2.479 46 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 46 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 46 G C 1.792 176.664 174.900 -0.047 0.000 1.115 46 G CA 0.562 45.650 45.100 -0.021 0.000 0.757 46 G HN 0.295 nan 8.290 nan 0.000 0.560 47 R N -0.350 120.142 120.500 -0.013 0.000 2.127 47 R HA 0.223 4.563 4.340 -0.000 0.000 0.217 47 R C 2.378 178.691 176.300 0.022 0.000 1.074 47 R CA 0.320 56.419 56.100 -0.001 0.000 0.991 47 R CB -0.148 30.201 30.300 0.081 0.000 0.895 47 R HN 0.408 nan 8.270 nan 0.000 0.450 48 I N 0.529 121.122 120.570 0.039 0.000 2.353 48 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 48 I C 2.186 178.318 176.117 0.025 0.000 1.119 48 I CA 1.011 62.347 61.300 0.059 0.000 1.417 48 I CB -0.174 37.868 38.000 0.070 0.000 1.078 48 I HN 0.188 nan 8.210 nan 0.000 0.421 49 E N 1.517 121.710 120.200 -0.012 0.000 2.110 49 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 49 E C 2.260 178.813 176.600 -0.078 0.000 0.988 49 E CA 1.400 57.781 56.400 -0.031 0.000 0.804 49 E CB -0.114 29.565 29.700 -0.035 0.000 0.745 49 E HN 0.220 nan 8.360 nan 0.000 0.458 50 R N -1.330 119.063 120.500 -0.177 0.000 2.066 50 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 50 R C 1.494 177.596 176.300 -0.332 0.000 1.131 50 R CA 1.655 57.537 56.100 -0.362 0.000 0.955 50 R CB -0.174 29.712 30.300 -0.689 0.000 0.851 50 R HN 0.351 nan 8.270 nan 0.000 0.432 51 Y N -0.934 119.373 120.300 0.012 0.000 2.449 51 Y HA 0.395 4.945 4.550 -0.000 0.000 0.254 51 Y C 0.569 176.476 175.900 0.012 0.000 1.140 51 Y CA -0.570 57.536 58.100 0.010 0.000 1.272 51 Y CB 0.803 39.267 38.460 0.007 0.000 1.114 51 Y HN 0.090 nan 8.280 nan 0.000 0.525 52 A N 1.150 124.050 122.820 0.134 0.000 2.282 52 A HA 0.665 4.985 4.320 -0.000 0.000 0.319 52 A C -0.428 177.195 177.584 0.065 0.000 1.121 52 A CA -0.503 51.590 52.037 0.094 0.000 0.836 52 A CB 0.734 19.782 19.000 0.080 0.000 1.146 52 A HN 0.357 nan 8.150 nan 0.000 0.494 53 Q N 0.291 120.125 119.800 0.057 0.000 2.421 53 Q HA 0.587 4.927 4.340 -0.000 0.000 0.280 53 Q C -1.098 174.925 176.000 0.038 0.000 1.085 53 Q CA -0.837 54.992 55.803 0.043 0.000 0.807 53 Q CB 1.301 30.064 28.738 0.043 0.000 1.405 53 Q HN 0.661 nan 8.270 nan 0.000 0.419 54 E N 1.022 121.239 120.200 0.027 0.000 2.418 54 E HA -0.048 4.302 4.350 -0.000 0.000 0.261 54 E C -0.461 176.149 176.600 0.018 0.000 1.070 54 E CA 0.408 56.820 56.400 0.021 0.000 0.931 54 E CB 0.233 29.940 29.700 0.012 0.000 0.954 54 E HN 0.741 nan 8.360 nan 0.000 0.439 55 D N 0.406 120.813 120.400 0.011 0.000 2.978 55 D HA -0.203 4.437 4.640 -0.000 0.000 0.205 55 D C -0.196 176.112 176.300 0.013 0.000 1.093 55 D CA 1.348 55.345 54.000 -0.005 0.000 1.006 55 D CB -0.575 40.205 40.800 -0.033 0.000 1.116 55 D HN 0.555 nan 8.370 nan 0.000 0.419 56 E N 0.786 121.012 120.200 0.043 0.000 2.185 56 E HA 0.291 4.641 4.350 -0.000 0.000 0.261 56 E C -0.784 175.858 176.600 0.069 0.000 0.879 56 E CA -0.295 56.149 56.400 0.072 0.000 0.756 56 E CB 1.015 30.757 29.700 0.071 0.000 1.152 56 E HN -0.150 nan 8.360 nan 0.000 0.416 57 T N 2.660 117.263 114.554 0.082 0.000 2.888 57 T HA 0.101 4.450 4.350 -0.000 0.000 0.301 57 T C 0.038 174.787 174.700 0.082 0.000 1.001 57 T CA -0.328 61.827 62.100 0.092 0.000 1.147 57 T CB 0.771 69.713 68.868 0.123 0.000 0.931 57 T HN 0.198 nan 8.240 nan 0.000 0.541 58 V N 4.619 124.590 119.914 0.095 0.000 2.406 58 V HA 0.252 4.372 4.120 -0.000 0.000 0.272 58 V C 0.230 176.386 176.094 0.102 0.000 1.043 58 V CA -0.602 61.750 62.300 0.088 0.000 0.915 58 V CB 1.246 33.127 31.823 0.097 0.000 0.988 58 V HN 0.652 nan 8.190 nan 0.000 0.466 59 V N 6.366 126.324 119.914 0.073 0.000 2.347 59 V HA 0.350 4.470 4.120 -0.000 0.000 0.280 59 V C -0.093 176.028 176.094 0.045 0.000 1.021 59 V CA -0.404 61.950 62.300 0.089 0.000 0.847 59 V CB 1.930 33.811 31.823 0.096 0.000 0.990 59 V HN 0.636 nan 8.190 nan 0.000 0.444 60 V N 8.709 128.638 119.914 0.026 0.000 2.350 60 V HA 0.342 4.462 4.120 -0.000 0.000 0.276 60 V C -1.675 174.391 176.094 -0.045 0.000 1.028 60 V CA -1.449 60.838 62.300 -0.023 0.000 0.860 60 V CB 1.932 33.715 31.823 -0.066 0.000 0.990 60 V HN 0.759 nan 8.190 nan 0.000 0.453 61 P HA 0.284 nan 4.420 nan 0.000 0.226 61 P C 0.386 177.598 177.300 -0.148 0.000 1.758 61 P CA 0.557 63.606 63.100 -0.086 0.000 0.896 61 P CB 0.562 32.220 31.700 -0.070 0.000 1.784 62 G N -0.080 108.645 108.800 -0.125 0.000 2.586 62 G HA2 0.181 4.141 3.960 -0.000 0.000 0.105 62 G HA3 0.181 4.141 3.960 -0.000 0.000 0.105 62 G C -1.669 173.160 174.900 -0.119 0.000 1.129 62 G CA -0.447 44.595 45.100 -0.096 0.000 1.127 62 G HN 0.206 nan 8.290 nan 0.000 0.532 63 K N 0.003 120.348 120.400 -0.093 0.000 2.316 63 K HA 0.690 5.010 4.320 -0.000 0.000 0.251 63 K C -1.188 175.326 176.600 -0.143 0.000 0.934 63 K CA -0.569 55.629 56.287 -0.149 0.000 0.802 63 K CB 2.347 34.805 32.500 -0.070 0.000 1.171 63 K HN 0.263 nan 8.250 nan 0.000 0.426 64 V N 5.601 125.379 119.914 -0.226 0.000 2.394 64 V HA 0.357 4.477 4.120 -0.000 0.000 0.282 64 V C 0.020 176.123 176.094 0.014 0.000 1.031 64 V CA -0.712 61.530 62.300 -0.097 0.000 0.881 64 V CB 0.988 32.758 31.823 -0.088 0.000 0.982 64 V HN 0.675 nan 8.190 nan 0.000 0.451 65 L N 3.225 124.469 121.223 0.036 0.000 2.335 65 L HA 0.702 5.042 4.340 -0.000 0.000 0.268 65 L C 1.298 178.207 176.870 0.064 0.000 1.016 65 L CA -0.556 54.314 54.840 0.050 0.000 0.805 65 L CB 1.141 43.218 42.059 0.031 0.000 1.311 65 L HN 0.699 nan 8.230 nan 0.000 0.456 66 G N -0.341 108.492 108.800 0.055 0.000 3.820 66 G HA2 0.191 4.151 3.960 -0.000 0.000 0.293 66 G HA3 0.191 4.151 3.960 -0.000 0.000 0.293 66 G C -0.018 174.903 174.900 0.034 0.000 1.152 66 G CA -0.058 45.071 45.100 0.050 0.000 0.921 66 G HN 0.394 nan 8.290 nan 0.000 0.544 67 S N 0.171 115.888 115.700 0.029 0.000 2.525 67 S HA 0.724 5.194 4.470 -0.000 0.000 0.278 67 S C 0.703 175.313 174.600 0.017 0.000 1.234 67 S CA 0.474 58.686 58.200 0.020 0.000 1.058 67 S CB 1.396 64.606 63.200 0.017 0.000 0.983 67 S HN 1.360 nan 8.310 nan 0.000 0.495 68 G N 1.118 109.925 108.800 0.011 0.000 2.710 68 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.668 68 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.668 68 G C -1.113 173.791 174.900 0.007 0.000 1.320 68 G CA -0.688 44.416 45.100 0.005 0.000 0.860 68 G HN 0.907 nan 8.290 nan 0.000 0.538 69 V N 0.027 119.941 119.914 0.000 0.000 2.483 69 V HA 0.743 4.863 4.120 -0.000 0.000 0.295 69 V C 0.156 176.250 176.094 0.001 0.000 1.035 69 V CA -0.702 61.598 62.300 0.001 0.000 0.896 69 V CB 1.534 33.355 31.823 -0.003 0.000 0.986 69 V HN 1.156 nan 8.190 nan 0.000 0.447 70 L N 3.918 125.145 121.223 0.006 0.000 2.319 70 L HA 0.497 4.837 4.340 -0.000 0.000 0.281 70 L C 0.531 177.404 176.870 0.005 0.000 1.005 70 L CA 0.656 55.502 54.840 0.009 0.000 0.828 70 L CB 1.670 43.742 42.059 0.021 0.000 1.227 70 L HN 0.733 nan 8.230 nan 0.000 0.415 71 Q N 2.436 122.237 119.800 0.001 0.000 2.423 71 Q HA 0.222 4.562 4.340 -0.000 0.000 0.231 71 Q C -0.166 175.836 176.000 0.003 0.000 0.894 71 Q CA 0.112 55.915 55.803 0.000 0.000 0.938 71 Q CB 0.532 29.267 28.738 -0.003 0.000 1.079 71 Q HN 0.542 nan 8.270 nan 0.000 0.552 72 K N 2.089 122.492 120.400 0.005 0.000 2.448 72 K HA -0.005 4.315 4.320 -0.000 0.000 0.278 72 K C -0.624 175.984 176.600 0.012 0.000 1.009 72 K CA 0.080 56.373 56.287 0.009 0.000 0.995 72 K CB 0.414 32.922 32.500 0.013 0.000 0.917 72 K HN -0.028 nan 8.250 nan 0.000 0.481 73 D N 3.455 123.861 120.400 0.010 0.000 2.508 73 D HA 0.093 4.733 4.640 -0.000 0.000 0.224 73 D C -0.767 175.543 176.300 0.017 0.000 1.171 73 D CA -0.416 53.590 54.000 0.010 0.000 1.006 73 D CB 0.091 40.894 40.800 0.005 0.000 1.073 73 D HN 0.215 nan 8.370 nan 0.000 0.513 74 V N 0.473 120.401 119.914 0.024 0.000 2.864 74 V HA 0.621 4.741 4.120 -0.000 0.000 0.314 74 V C 0.361 176.480 176.094 0.043 0.000 1.073 74 V CA -0.932 61.391 62.300 0.037 0.000 0.956 74 V CB 1.868 33.721 31.823 0.050 0.000 1.023 74 V HN 0.178 nan 8.190 nan 0.000 0.435 75 T N 2.969 117.556 114.554 0.055 0.000 2.738 75 T HA 0.545 4.895 4.350 -0.000 0.000 0.298 75 T C -0.220 174.544 174.700 0.107 0.000 0.962 75 T CA -0.146 61.993 62.100 0.065 0.000 0.972 75 T CB 0.897 69.802 68.868 0.063 0.000 0.928 75 T HN 0.635 nan 8.240 nan 0.000 0.474 76 V N 3.190 123.188 119.914 0.140 0.000 2.394 76 V HA 0.732 4.852 4.120 -0.000 0.000 0.282 76 V C 0.260 176.563 176.094 0.349 0.000 1.031 76 V CA -0.952 61.486 62.300 0.230 0.000 0.881 76 V CB 1.218 33.217 31.823 0.294 0.000 0.982 76 V HN 0.987 nan 8.190 nan 0.000 0.451 77 A N 4.185 127.174 122.820 0.282 0.000 2.304 77 A HA 0.967 5.287 4.320 -0.000 0.000 0.314 77 A C -0.076 177.585 177.584 0.128 0.000 1.187 77 A CA -0.035 52.170 52.037 0.279 0.000 0.810 77 A CB 1.247 20.388 19.000 0.235 0.000 1.183 77 A HN 1.367 nan 8.150 nan 0.000 0.487 78 A N 1.616 124.433 122.820 -0.006 0.000 2.564 78 A HA 0.669 4.989 4.320 -0.000 0.000 0.288 78 A C 0.553 178.012 177.584 -0.208 0.000 1.164 78 A CA -0.081 51.783 52.037 -0.288 0.000 0.712 78 A CB 0.173 18.693 19.000 -0.799 0.000 1.303 78 A HN 1.073 nan 8.150 nan 0.000 0.418 79 V N 0.105 119.898 119.914 -0.201 0.000 2.453 79 V HA 0.078 4.198 4.120 -0.000 0.000 0.247 79 V C 0.590 176.623 176.094 -0.102 0.000 1.048 79 V CA 2.017 64.251 62.300 -0.109 0.000 1.049 79 V CB -0.479 31.291 31.823 -0.088 0.000 0.672 79 V HN 0.780 nan 8.190 nan 0.000 0.457 80 D N -2.544 117.722 120.400 -0.224 0.000 2.623 80 D HA 0.407 5.047 4.640 -0.000 0.000 0.241 80 D C -1.953 174.136 176.300 -0.352 0.000 1.241 80 D CA -0.387 53.532 54.000 -0.136 0.000 0.788 80 D CB 2.558 43.341 40.800 -0.029 0.000 1.413 80 D HN 0.031 nan 8.370 nan 0.000 0.429 81 F N 0.609 120.570 119.950 0.019 0.000 2.576 81 F HA 0.298 4.825 4.527 -0.000 0.000 0.313 81 F C 0.898 176.708 175.800 0.016 0.000 1.078 81 F CA -0.653 57.358 58.000 0.019 0.000 0.921 81 F CB 1.958 40.968 39.000 0.016 0.000 1.232 81 F HN 0.106 nan 8.300 nan 0.000 0.459 82 S N 0.351 116.170 115.700 0.199 0.000 2.614 82 S HA 0.386 4.856 4.470 -0.000 0.000 0.265 82 S C 1.224 175.896 174.600 0.119 0.000 1.303 82 S CA -0.181 58.091 58.200 0.120 0.000 1.000 82 S CB 1.260 64.510 63.200 0.082 0.000 0.935 82 S HN 0.927 nan 8.310 nan 0.000 0.551 83 G N 0.589 109.434 108.800 0.075 0.000 2.450 83 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.220 83 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.220 83 G C 1.162 176.087 174.900 0.042 0.000 1.130 83 G CA 1.247 46.378 45.100 0.052 0.000 0.760 83 G HN 0.740 nan 8.290 nan 0.000 0.557 84 T N 1.091 115.673 114.554 0.047 0.000 2.896 84 T HA 0.214 4.564 4.350 -0.000 0.000 0.263 84 T C 2.815 177.544 174.700 0.049 0.000 1.050 84 T CA 1.098 63.221 62.100 0.038 0.000 1.140 84 T CB -0.179 68.710 68.868 0.035 0.000 0.877 84 T HN 0.359 nan 8.240 nan 0.000 0.457 85 A N 1.645 124.516 122.820 0.086 0.000 1.858 85 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 85 A C 2.161 179.796 177.584 0.085 0.000 1.190 85 A CA 1.871 53.983 52.037 0.126 0.000 0.617 85 A CB -0.691 18.442 19.000 0.222 0.000 0.827 85 A HN 0.556 nan 8.150 nan 0.000 0.443 86 E N -1.013 119.216 120.200 0.050 0.000 2.160 86 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 86 E C 1.896 178.436 176.600 -0.099 0.000 0.991 86 E CA 1.639 57.959 56.400 -0.133 0.000 0.810 86 E CB -0.096 29.526 29.700 -0.130 0.000 0.742 86 E HN 0.576 nan 8.360 nan 0.000 0.466 87 T N 0.216 114.749 114.554 -0.036 0.000 2.809 87 T HA -0.043 4.307 4.350 -0.000 0.000 0.260 87 T C 1.629 176.316 174.700 -0.022 0.000 1.039 87 T CA 1.012 63.095 62.100 -0.029 0.000 1.141 87 T CB -0.023 68.839 68.868 -0.010 0.000 0.869 87 T HN 0.106 nan 8.240 nan 0.000 0.437 88 K N 0.451 120.849 120.400 -0.005 0.000 2.211 88 K HA 0.105 4.425 4.320 -0.000 0.000 0.203 88 K C 2.027 178.626 176.600 -0.003 0.000 1.050 88 K CA 0.829 57.117 56.287 0.002 0.000 0.945 88 K CB -0.133 32.377 32.500 0.018 0.000 0.732 88 K HN 0.360 nan 8.250 nan 0.000 0.451 89 I N 0.858 121.419 120.570 -0.014 0.000 2.339 89 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 89 I C 1.434 177.524 176.117 -0.044 0.000 1.096 89 I CA 0.906 62.194 61.300 -0.021 0.000 1.408 89 I CB -0.156 37.826 38.000 -0.030 0.000 1.092 89 I HN 0.024 nan 8.210 nan 0.000 0.423 90 D N 0.809 121.165 120.400 -0.072 0.000 2.265 90 D HA -0.190 4.450 4.640 -0.000 0.000 0.208 90 D C 2.174 178.451 176.300 -0.039 0.000 0.977 90 D CA 1.052 55.012 54.000 -0.067 0.000 0.871 90 D CB -0.139 40.612 40.800 -0.082 0.000 0.925 90 D HN 0.452 nan 8.370 nan 0.000 0.485 91 Q N -0.282 119.501 119.800 -0.029 0.000 2.083 91 Q HA -0.083 4.257 4.340 -0.000 0.000 0.198 91 Q C 2.330 178.322 176.000 -0.014 0.000 0.969 91 Q CA 1.365 57.157 55.803 -0.019 0.000 0.838 91 Q CB 0.276 29.006 28.738 -0.013 0.000 0.900 91 Q HN 0.363 nan 8.270 nan 0.000 0.436 92 V N -4.751 115.156 119.914 -0.011 0.000 3.085 92 V HA 0.381 4.501 4.120 -0.000 0.000 0.245 92 V C 0.937 177.028 176.094 -0.006 0.000 1.114 92 V CA 0.880 63.176 62.300 -0.006 0.000 1.108 92 V CB 0.304 32.126 31.823 -0.001 0.000 0.798 92 V HN 0.255 nan 8.190 nan 0.000 0.471 93 G N -0.366 108.428 108.800 -0.009 0.000 3.366 93 G HA2 0.597 4.557 3.960 -0.000 0.000 0.179 93 G HA3 0.597 4.557 3.960 -0.000 0.000 0.179 93 G C -1.241 173.646 174.900 -0.022 0.000 1.143 93 G CA 0.001 45.097 45.100 -0.007 0.000 0.810 93 G HN 0.334 nan 8.290 nan 0.000 0.697 94 E N -0.621 119.565 120.200 -0.023 0.000 2.304 94 E HA 0.555 4.905 4.350 -0.000 0.000 0.277 94 E C -1.171 175.378 176.600 -0.085 0.000 0.898 94 E CA -0.876 55.492 56.400 -0.054 0.000 0.764 94 E CB 2.108 31.788 29.700 -0.033 0.000 1.216 94 E HN 0.650 nan 8.360 nan 0.000 0.419 95 A N 3.419 126.111 122.820 -0.214 0.000 2.260 95 A HA 0.604 4.924 4.320 -0.000 0.000 0.308 95 A C -0.907 176.466 177.584 -0.351 0.000 1.254 95 A CA -0.431 51.318 52.037 -0.481 0.000 0.874 95 A CB 1.008 19.436 19.000 -0.953 0.000 1.153 95 A HN 0.318 nan 8.150 nan 0.000 0.527 96 V N 2.431 122.282 119.914 -0.105 0.000 2.823 96 V HA 0.539 4.659 4.120 -0.000 0.000 0.312 96 V C 0.546 176.791 176.094 0.252 0.000 1.072 96 V CA -0.219 62.108 62.300 0.045 0.000 0.937 96 V CB 2.434 34.296 31.823 0.065 0.000 1.013 96 V HN 1.151 nan 8.190 nan 0.000 0.430 97 S N 4.130 119.938 115.700 0.181 0.000 2.580 97 S HA 0.245 4.715 4.470 -0.000 0.000 0.274 97 S C 0.825 175.484 174.600 0.098 0.000 1.329 97 S CA -0.289 58.030 58.200 0.198 0.000 1.036 97 S CB 1.073 64.339 63.200 0.110 0.000 0.919 97 S HN 0.594 nan 8.310 nan 0.000 0.515 98 L N 1.971 123.230 121.223 0.060 0.000 2.261 98 L HA 0.007 4.347 4.340 -0.000 0.000 0.216 98 L C 2.179 178.963 176.870 -0.142 0.000 1.114 98 L CA 1.749 56.573 54.840 -0.026 0.000 0.777 98 L CB -0.869 41.175 42.059 -0.025 0.000 0.910 98 L HN 0.841 nan 8.230 nan 0.000 0.440 99 E N -1.343 118.803 120.200 -0.090 0.000 2.152 99 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 99 E C 2.148 178.675 176.600 -0.121 0.000 0.983 99 E CA 0.849 57.178 56.400 -0.117 0.000 0.818 99 E CB -0.050 29.613 29.700 -0.063 0.000 0.758 99 E HN 0.579 nan 8.360 nan 0.000 0.467 100 Q N -0.064 119.693 119.800 -0.073 0.000 2.062 100 Q HA 0.049 4.389 4.340 -0.000 0.000 0.196 100 Q C 2.244 178.200 176.000 -0.073 0.000 0.967 100 Q CA 1.071 56.842 55.803 -0.052 0.000 0.832 100 Q CB -0.131 28.601 28.738 -0.009 0.000 0.899 100 Q HN 0.282 nan 8.270 nan 0.000 0.442 101 A N 0.788 123.564 122.820 -0.074 0.000 2.076 101 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 101 A C 1.943 179.381 177.584 -0.242 0.000 1.160 101 A CA 1.114 53.124 52.037 -0.046 0.000 0.653 101 A CB -0.578 18.469 19.000 0.079 0.000 0.801 101 A HN 0.313 nan 8.150 nan 0.000 0.455 102 I N -1.445 118.827 120.570 -0.497 0.000 2.406 102 I HA -0.147 4.022 4.170 -0.000 0.000 0.249 102 I C 2.471 178.435 176.117 -0.254 0.000 1.122 102 I CA 1.399 62.304 61.300 -0.659 0.000 1.431 102 I CB -0.159 37.443 38.000 -0.664 0.000 1.087 102 I HN 0.437 nan 8.210 nan 0.000 0.424 103 E N 0.904 121.008 120.200 -0.160 0.000 2.158 103 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 103 E C 1.742 178.329 176.600 -0.021 0.000 0.982 103 E CA 0.900 57.255 56.400 -0.074 0.000 0.823 103 E CB 0.216 29.879 29.700 -0.062 0.000 0.766 103 E HN 0.399 nan 8.360 nan 0.000 0.468 104 N N 0.656 119.354 118.700 -0.004 0.000 2.300 104 N HA -0.090 4.650 4.740 -0.000 0.000 0.179 104 N C 0.328 175.890 175.510 0.088 0.000 1.016 104 N CA 0.743 53.817 53.050 0.040 0.000 0.876 104 N CB 0.119 38.635 38.487 0.048 0.000 0.979 104 N HN 0.022 nan 8.380 nan 0.000 0.432 105 N N 0.117 118.901 118.700 0.141 0.000 2.711 105 N HA 0.190 4.930 4.740 -0.000 0.000 0.263 105 N C -2.351 173.384 175.510 0.376 0.000 1.667 105 N CA -1.603 51.596 53.050 0.249 0.000 0.785 105 N CB 1.023 39.703 38.487 0.321 0.000 1.231 105 N HN -0.091 nan 8.380 nan 0.000 0.503 106 P HA -0.045 nan 4.420 nan 0.000 0.226 106 P C 0.492 178.026 177.300 0.390 0.000 1.153 106 P CA 0.894 64.157 63.100 0.273 0.000 0.777 106 P CB 0.684 32.448 31.700 0.107 0.000 0.794 107 E N -0.066 120.291 120.200 0.261 0.000 2.274 107 E HA 0.115 4.465 4.350 -0.000 0.000 0.194 107 E C 1.432 178.072 176.600 0.067 0.000 0.996 107 E CA 0.904 57.391 56.400 0.146 0.000 0.840 107 E CB -1.092 28.662 29.700 0.090 0.000 0.772 107 E HN 0.259 nan 8.360 nan 0.000 0.491 108 G N 1.195 110.062 108.800 0.111 0.000 2.295 108 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.287 108 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.287 108 G C 0.085 174.834 174.900 -0.251 0.000 1.055 108 G CA 0.449 45.347 45.100 -0.337 0.000 0.922 108 G HN 0.361 nan 8.290 nan 0.000 0.503 109 S N -0.176 115.480 115.700 -0.074 0.000 2.617 109 S HA 0.624 5.094 4.470 -0.000 0.000 0.283 109 S C 0.531 175.123 174.600 -0.013 0.000 1.189 109 S CA -0.128 58.016 58.200 -0.093 0.000 1.036 109 S CB 1.054 64.254 63.200 0.000 0.000 1.014 109 S HN 0.935 nan 8.310 nan 0.000 0.522 110 H N -1.349 117.692 119.070 -0.049 0.000 2.680 110 H HA -0.116 4.440 4.556 0.000 0.000 0.328 110 H C -0.793 174.513 175.328 -0.037 0.000 1.139 110 H CA 0.749 56.778 56.048 -0.032 0.000 1.124 110 H CB -1.627 28.131 29.762 -0.007 0.000 1.584 110 H HN 0.596 nan 8.280 nan 0.000 0.410 111 V N 1.626 121.521 119.914 -0.032 0.000 2.808 111 V HA 0.521 4.641 4.120 -0.000 0.000 0.308 111 V C -0.488 175.565 176.094 -0.069 0.000 1.099 111 V CA -0.937 61.331 62.300 -0.052 0.000 0.920 111 V CB 2.566 34.301 31.823 -0.145 0.000 1.014 111 V HN 0.466 nan 8.190 nan 0.000 0.425 112 R N 4.868 125.352 120.500 -0.027 0.000 2.310 112 R HA 0.655 4.995 4.340 -0.000 0.000 0.324 112 R C -1.476 174.811 176.300 -0.021 0.000 0.955 112 R CA -0.299 55.787 56.100 -0.023 0.000 0.830 112 R CB 1.568 31.875 30.300 0.012 0.000 1.154 112 R HN 0.546 nan 8.270 nan 0.000 0.458 113 V N 6.528 126.414 119.914 -0.046 0.000 2.470 113 V HA 0.278 4.398 4.120 -0.000 0.000 0.276 113 V C 0.201 176.281 176.094 -0.023 0.000 1.040 113 V CA -0.188 62.090 62.300 -0.037 0.000 1.008 113 V CB 0.808 32.596 31.823 -0.058 0.000 0.990 113 V HN 0.613 nan 8.190 nan 0.000 0.477 114 I N 6.366 126.937 120.570 0.001 0.000 2.465 114 I HA 0.637 4.807 4.170 -0.000 0.000 0.291 114 I C 0.089 176.215 176.117 0.014 0.000 1.014 114 I CA -0.410 60.901 61.300 0.019 0.000 1.093 114 I CB 1.974 40.013 38.000 0.065 0.000 1.267 114 I HN 0.816 nan 8.210 nan 0.000 0.431 115 R N 0.000 120.508 120.500 0.014 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 30.300 30.300 -0.000 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535