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 1vqn_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 0.000 174.602 174.600 0.003 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 K N 1.466 121.871 120.400 0.009 0.000 2.355 2 K HA 0.380 4.700 4.320 -0.000 0.000 0.270 2 K C 1.029 177.632 176.600 0.004 0.000 1.003 2 K CA -0.192 56.100 56.287 0.008 0.000 0.957 2 K CB 0.627 33.140 32.500 0.021 0.000 0.939 2 K HN 0.565 nan 8.250 nan 0.000 0.482 3 T N 0.500 115.055 114.554 0.001 0.000 2.983 3 T HA -0.060 4.290 4.350 -0.000 0.000 0.250 3 T C 0.736 175.438 174.700 0.003 0.000 1.037 3 T CA 0.252 62.352 62.100 0.000 0.000 1.142 3 T CB -0.055 68.811 68.868 -0.004 0.000 0.876 3 T HN 0.462 nan 8.240 nan 0.000 0.455 4 N N 2.390 121.093 118.700 0.005 0.000 2.440 4 N HA 0.047 4.787 4.740 -0.000 0.000 0.265 4 N C -2.134 173.380 175.510 0.007 0.000 1.239 4 N CA -1.526 51.528 53.050 0.007 0.000 0.909 4 N CB 1.571 40.064 38.487 0.010 0.000 1.066 4 N HN 0.027 nan 8.380 nan 0.000 0.474 5 P HA 0.006 nan 4.420 nan 0.000 0.219 5 P C 1.006 178.307 177.300 0.002 0.000 1.150 5 P CA 1.015 64.117 63.100 0.003 0.000 0.814 5 P CB 0.390 32.091 31.700 0.002 0.000 0.787 6 R N -0.876 119.626 120.500 0.003 0.000 2.073 6 R HA -0.027 4.313 4.340 -0.000 0.000 0.229 6 R C 2.116 178.417 176.300 0.001 0.000 1.120 6 R CA 0.869 56.970 56.100 0.001 0.000 0.967 6 R CB -1.335 28.967 30.300 0.004 0.000 0.862 6 R HN 0.178 nan 8.270 nan 0.000 0.436 7 L N 1.067 122.296 121.223 0.009 0.000 2.083 7 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 7 L C 2.018 178.894 176.870 0.010 0.000 1.083 7 L CA 1.705 56.554 54.840 0.015 0.000 0.752 7 L CB -0.346 41.733 42.059 0.034 0.000 0.899 7 L HN -0.007 nan 8.230 nan 0.000 0.433 8 S N -1.208 114.498 115.700 0.009 0.000 2.399 8 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 8 S C 1.994 176.593 174.600 -0.002 0.000 1.022 8 S CA 1.346 59.550 58.200 0.006 0.000 0.983 8 S CB -0.211 62.992 63.200 0.006 0.000 0.803 8 S HN 0.548 nan 8.310 nan 0.000 0.480 9 S N 1.570 117.266 115.700 -0.007 0.000 2.362 9 S HA 0.037 4.507 4.470 -0.000 0.000 0.221 9 S C 1.806 176.391 174.600 -0.026 0.000 1.032 9 S CA 0.635 58.826 58.200 -0.015 0.000 0.973 9 S CB -0.471 62.719 63.200 -0.016 0.000 0.849 9 S HN 0.369 nan 8.310 nan 0.000 0.465 10 L N 2.499 123.705 121.223 -0.028 0.000 2.013 10 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 10 L C 1.876 178.718 176.870 -0.046 0.000 1.073 10 L CA 1.733 56.545 54.840 -0.046 0.000 0.753 10 L CB -0.765 41.271 42.059 -0.039 0.000 0.890 10 L HN 0.308 nan 8.230 nan 0.000 0.432 11 I N -0.559 119.996 120.570 -0.023 0.000 2.286 11 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 11 I C 2.575 178.685 176.117 -0.012 0.000 1.115 11 I CA 1.081 62.374 61.300 -0.013 0.000 1.392 11 I CB -0.677 37.324 38.000 0.002 0.000 1.065 11 I HN 0.403 nan 8.210 nan 0.000 0.418 12 A N 0.724 123.536 122.820 -0.014 0.000 1.877 12 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 12 A C 1.957 179.528 177.584 -0.023 0.000 1.186 12 A CA 1.996 54.026 52.037 -0.012 0.000 0.620 12 A CB -0.564 18.430 19.000 -0.011 0.000 0.822 12 A HN 0.330 nan 8.150 nan 0.000 0.443 13 D N 0.088 120.463 120.400 -0.043 0.000 2.117 13 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 13 D C 1.885 178.131 176.300 -0.089 0.000 0.987 13 D CA 0.914 54.873 54.000 -0.069 0.000 0.829 13 D CB -0.424 40.319 40.800 -0.095 0.000 0.961 13 D HN 0.420 nan 8.370 nan 0.000 0.460 14 L N 0.375 121.546 121.223 -0.087 0.000 2.187 14 L HA -0.174 4.166 4.340 -0.000 0.000 0.213 14 L C 2.239 179.134 176.870 0.042 0.000 1.100 14 L CA 1.161 55.964 54.840 -0.061 0.000 0.765 14 L CB -0.071 41.980 42.059 -0.014 0.000 0.904 14 L HN 0.011 nan 8.230 nan 0.000 0.437 15 K N -1.337 119.079 120.400 0.027 0.000 2.137 15 K HA -0.081 4.239 4.320 -0.000 0.000 0.202 15 K C 2.337 178.963 176.600 0.044 0.000 1.052 15 K CA 1.066 57.381 56.287 0.046 0.000 0.961 15 K CB -0.075 32.442 32.500 0.028 0.000 0.741 15 K HN 0.057 nan 8.250 nan 0.000 0.452 16 S N 1.059 116.771 115.700 0.019 0.000 2.359 16 S HA -0.202 4.268 4.470 -0.000 0.000 0.224 16 S C 2.094 176.716 174.600 0.037 0.000 1.035 16 S CA 1.481 59.691 58.200 0.016 0.000 1.018 16 S CB -0.223 62.974 63.200 -0.005 0.000 0.876 16 S HN 0.375 nan 8.310 nan 0.000 0.448 17 A N 1.177 124.020 122.820 0.038 0.000 1.902 17 A HA 0.218 4.538 4.320 -0.000 0.000 0.217 17 A C 2.449 180.155 177.584 0.202 0.000 1.181 17 A CA 1.850 53.946 52.037 0.098 0.000 0.623 17 A CB -1.335 17.675 19.000 0.016 0.000 0.818 17 A HN 0.769 nan 8.150 nan 0.000 0.443 18 A N -0.354 122.600 122.820 0.224 0.000 1.969 18 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 18 A C 2.214 179.855 177.584 0.094 0.000 1.169 18 A CA 1.433 53.580 52.037 0.182 0.000 0.635 18 A CB -0.352 18.749 19.000 0.168 0.000 0.810 18 A HN 0.562 nan 8.150 nan 0.000 0.445 19 R N -0.747 119.798 120.500 0.075 0.000 2.161 19 R HA 0.079 4.419 4.340 -0.000 0.000 0.213 19 R C 2.039 178.364 176.300 0.042 0.000 1.055 19 R CA 1.254 57.382 56.100 0.046 0.000 0.996 19 R CB -0.044 30.277 30.300 0.035 0.000 0.901 19 R HN 0.468 nan 8.270 nan 0.000 0.456 20 S N -0.225 115.506 115.700 0.051 0.000 2.460 20 S HA 0.128 4.598 4.470 -0.000 0.000 0.226 20 S C 0.865 175.495 174.600 0.050 0.000 1.057 20 S CA 0.031 58.257 58.200 0.043 0.000 0.948 20 S CB 0.464 63.687 63.200 0.038 0.000 0.822 20 S HN 0.087 nan 8.310 nan 0.000 0.512 21 S N 0.422 116.168 115.700 0.076 0.000 2.694 21 S HA 0.527 4.997 4.470 -0.000 0.000 0.278 21 S C 0.847 175.482 174.600 0.059 0.000 1.152 21 S CA -0.515 57.732 58.200 0.079 0.000 1.010 21 S CB 0.680 63.956 63.200 0.127 0.000 1.104 21 S HN 0.417 nan 8.310 nan 0.000 0.547 22 G N 0.194 109.018 108.800 0.039 0.000 3.709 22 G HA2 0.480 4.440 3.960 -0.000 0.000 0.272 22 G HA3 0.480 4.440 3.960 -0.000 0.000 0.272 22 G C 0.128 175.004 174.900 -0.039 0.000 1.259 22 G CA -0.389 44.711 45.100 0.000 0.000 1.512 22 G HN 0.697 nan 8.290 nan 0.000 0.625 23 G N -1.256 107.527 108.800 -0.029 0.000 2.513 23 G HA2 0.554 4.514 3.960 -0.000 0.000 0.317 23 G HA3 0.554 4.514 3.960 -0.000 0.000 0.317 23 G C 0.291 175.121 174.900 -0.116 0.000 1.277 23 G CA 0.158 45.169 45.100 -0.147 0.000 0.955 23 G HN 0.407 nan 8.290 nan 0.000 0.484 24 A N 1.448 124.161 122.820 -0.177 0.000 2.382 24 A HA 0.349 4.669 4.320 -0.000 0.000 0.228 24 A C 2.100 179.601 177.584 -0.139 0.000 1.217 24 A CA 1.116 53.086 52.037 -0.112 0.000 0.923 24 A CB -0.064 18.877 19.000 -0.098 0.000 0.979 24 A HN 1.233 nan 8.150 nan 0.000 0.515 25 V N -3.608 116.132 119.914 -0.290 0.000 2.302 25 V HA -0.177 3.943 4.120 -0.000 0.000 0.243 25 V C 2.111 178.164 176.094 -0.068 0.000 1.036 25 V CA 1.392 63.516 62.300 -0.294 0.000 1.020 25 V CB -1.746 29.721 31.823 -0.594 0.000 0.657 25 V HN 0.669 nan 8.190 nan 0.000 0.453 26 W N 1.600 122.889 121.300 -0.019 0.000 2.305 26 W HA -0.063 4.597 4.660 -0.000 0.000 0.308 26 W C 2.634 179.140 176.519 -0.022 0.000 1.226 26 W CA 0.652 57.986 57.345 -0.018 0.000 1.253 26 W CB -0.704 28.749 29.460 -0.012 0.000 1.146 26 W HN 0.409 nan 8.180 nan 0.000 0.507 27 G N -0.576 108.346 108.800 0.202 0.000 2.430 27 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 27 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 27 G C 0.865 175.802 174.900 0.061 0.000 1.146 27 G CA 1.271 46.435 45.100 0.106 0.000 0.793 27 G HN 0.222 nan 8.290 nan 0.000 0.537 28 D N -0.154 120.270 120.400 0.039 0.000 2.123 28 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 28 D C 2.559 178.870 176.300 0.018 0.000 0.976 28 D CA 0.636 54.641 54.000 0.008 0.000 0.831 28 D CB 0.024 40.808 40.800 -0.027 0.000 0.974 28 D HN 0.094 nan 8.370 nan 0.000 0.469 29 V N 0.474 120.423 119.914 0.058 0.000 2.427 29 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 29 V C 2.422 178.530 176.094 0.024 0.000 1.051 29 V CA 1.556 63.888 62.300 0.054 0.000 1.048 29 V CB -0.615 31.301 31.823 0.154 0.000 0.666 29 V HN 0.315 nan 8.190 nan 0.000 0.456 30 A N -0.374 122.479 122.820 0.054 0.000 1.902 30 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 30 A C 2.163 179.752 177.584 0.007 0.000 1.181 30 A CA 1.947 54.001 52.037 0.028 0.000 0.623 30 A CB -0.450 18.579 19.000 0.048 0.000 0.818 30 A HN 0.608 nan 8.150 nan 0.000 0.443 31 E N -1.087 119.119 120.200 0.011 0.000 2.077 31 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 31 E C 2.291 178.887 176.600 -0.006 0.000 0.989 31 E CA 1.228 57.631 56.400 0.006 0.000 0.800 31 E CB -0.099 29.605 29.700 0.006 0.000 0.746 31 E HN 0.440 nan 8.360 nan 0.000 0.452 32 R N 1.193 121.674 120.500 -0.032 0.000 2.115 32 R HA -0.042 4.298 4.340 -0.000 0.000 0.226 32 R C 1.890 178.098 176.300 -0.153 0.000 1.100 32 R CA 1.076 57.137 56.100 -0.064 0.000 0.980 32 R CB -0.474 29.776 30.300 -0.083 0.000 0.875 32 R HN 0.182 nan 8.270 nan 0.000 0.445 33 L N 0.092 121.200 121.223 -0.192 0.000 2.291 33 L HA -0.004 4.336 4.340 -0.000 0.000 0.214 33 L C 1.884 178.791 176.870 0.060 0.000 1.120 33 L CA 1.155 55.822 54.840 -0.290 0.000 0.799 33 L CB -0.329 41.629 42.059 -0.169 0.000 0.925 33 L HN 0.300 nan 8.230 nan 0.000 0.446 34 E N 0.106 120.339 120.200 0.054 0.000 2.208 34 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 34 E C 0.569 177.242 176.600 0.122 0.000 0.988 34 E CA 0.390 56.840 56.400 0.083 0.000 0.828 34 E CB 0.256 29.982 29.700 0.043 0.000 0.763 34 E HN 0.404 nan 8.360 nan 0.000 0.478 35 K N 1.316 121.804 120.400 0.148 0.000 2.230 35 K HA 0.094 4.414 4.320 -0.000 0.000 0.253 35 K C -2.464 174.238 176.600 0.170 0.000 1.008 35 K CA -1.573 54.799 56.287 0.141 0.000 0.910 35 K CB -0.103 32.473 32.500 0.126 0.000 0.994 35 K HN -0.169 nan 8.250 nan 0.000 0.495 36 P HA -0.020 nan 4.420 nan 0.000 0.265 36 P C 0.051 177.206 177.300 -0.241 0.000 1.187 36 P CA 0.311 63.375 63.100 -0.061 0.000 0.766 36 P CB 0.468 32.147 31.700 -0.034 0.000 0.820 37 R N 2.609 122.854 120.500 -0.425 0.000 2.133 37 R HA -0.244 4.096 4.340 -0.000 0.000 0.247 37 R C 2.193 178.301 176.300 -0.321 0.000 1.151 37 R CA 1.875 57.583 56.100 -0.655 0.000 0.971 37 R CB -0.387 29.703 30.300 -0.349 0.000 0.866 37 R HN 0.571 nan 8.270 nan 0.000 0.447 38 R N 0.171 120.580 120.500 -0.152 0.000 2.193 38 R HA -0.065 4.275 4.340 -0.000 0.000 0.229 38 R C 1.842 178.137 176.300 -0.007 0.000 1.110 38 R CA 1.761 57.824 56.100 -0.061 0.000 0.988 38 R CB -0.606 29.671 30.300 -0.038 0.000 0.871 38 R HN 0.224 nan 8.270 nan 0.000 0.458 39 T N -2.408 112.161 114.554 0.025 0.000 3.054 39 T HA -0.006 4.344 4.350 -0.000 0.000 0.259 39 T C 0.656 175.459 174.700 0.173 0.000 1.092 39 T CA -0.116 62.039 62.100 0.092 0.000 1.121 39 T CB -0.470 68.461 68.868 0.104 0.000 0.912 39 T HN 0.356 nan 8.240 nan 0.000 0.489 40 H N 1.697 120.762 119.070 -0.008 0.000 2.948 40 H HA 0.404 4.960 4.556 -0.000 0.000 0.351 40 H C 0.775 176.095 175.328 -0.013 0.000 1.079 40 H CA -0.406 55.635 56.048 -0.011 0.000 1.407 40 H CB 0.449 30.201 29.762 -0.015 0.000 1.373 40 H HN 0.488 nan 8.280 nan 0.000 0.605 41 A N 3.023 125.891 122.820 0.080 0.000 2.462 41 A HA 0.083 4.403 4.320 -0.000 0.000 0.243 41 A C 0.073 177.674 177.584 0.028 0.000 1.076 41 A CA -0.186 51.871 52.037 0.034 0.000 0.773 41 A CB 0.170 19.171 19.000 0.000 0.000 1.010 41 A HN 0.832 nan 8.150 nan 0.000 0.493 42 E N 1.571 121.784 120.200 0.021 0.000 2.580 42 E HA 0.407 4.757 4.350 -0.000 0.000 0.248 42 E C -1.428 175.181 176.600 0.016 0.000 1.018 42 E CA -0.373 56.035 56.400 0.014 0.000 0.775 42 E CB 1.564 31.275 29.700 0.018 0.000 1.378 42 E HN 0.410 nan 8.360 nan 0.000 0.401 43 V N 1.896 121.816 119.914 0.010 0.000 2.513 43 V HA 0.367 4.487 4.120 -0.000 0.000 0.299 43 V C 0.283 176.395 176.094 0.030 0.000 1.035 43 V CA -1.112 61.203 62.300 0.024 0.000 0.889 43 V CB 1.607 33.447 31.823 0.029 0.000 0.988 43 V HN 0.518 nan 8.190 nan 0.000 0.440 44 N N 2.085 120.806 118.700 0.036 0.000 2.476 44 N HA 0.463 5.203 4.740 -0.000 0.000 0.275 44 N C 1.098 176.633 175.510 0.042 0.000 1.190 44 N CA -0.612 52.460 53.050 0.037 0.000 0.977 44 N CB 2.105 40.609 38.487 0.030 0.000 1.200 44 N HN 0.536 nan 8.380 nan 0.000 0.515 45 L N 0.614 121.863 121.223 0.043 0.000 2.079 45 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 45 L C 2.361 179.243 176.870 0.020 0.000 1.081 45 L CA 1.430 56.294 54.840 0.041 0.000 0.752 45 L CB -0.786 41.296 42.059 0.039 0.000 0.896 45 L HN 0.691 nan 8.230 nan 0.000 0.433 46 G N -0.233 108.573 108.800 0.009 0.000 2.475 46 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.220 46 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.220 46 G C 1.802 176.681 174.900 -0.035 0.000 1.125 46 G CA 0.819 45.910 45.100 -0.015 0.000 0.755 46 G HN 0.310 nan 8.290 nan 0.000 0.565 47 R N -0.238 120.263 120.500 0.001 0.000 2.119 47 R HA 0.168 4.508 4.340 -0.000 0.000 0.222 47 R C 2.476 178.798 176.300 0.037 0.000 1.088 47 R CA 0.477 56.590 56.100 0.022 0.000 0.984 47 R CB -0.180 30.178 30.300 0.097 0.000 0.884 47 R HN 0.439 nan 8.270 nan 0.000 0.447 48 I N 0.616 121.213 120.570 0.045 0.000 2.202 48 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 48 I C 2.292 178.420 176.117 0.019 0.000 1.091 48 I CA 1.201 62.538 61.300 0.062 0.000 1.368 48 I CB -0.340 37.701 38.000 0.068 0.000 1.058 48 I HN 0.162 nan 8.210 nan 0.000 0.410 49 E N 1.578 121.769 120.200 -0.014 0.000 2.171 49 E HA -0.274 4.076 4.350 -0.000 0.000 0.197 49 E C 2.204 178.744 176.600 -0.099 0.000 0.997 49 E CA 1.513 57.890 56.400 -0.039 0.000 0.810 49 E CB -0.212 29.465 29.700 -0.038 0.000 0.738 49 E HN 0.288 nan 8.360 nan 0.000 0.467 50 R N -1.555 118.820 120.500 -0.209 0.000 2.127 50 R HA -0.015 4.325 4.340 -0.000 0.000 0.217 50 R C 1.007 177.015 176.300 -0.487 0.000 1.074 50 R CA 1.050 56.891 56.100 -0.431 0.000 0.991 50 R CB 0.039 29.904 30.300 -0.725 0.000 0.895 50 R HN 0.339 nan 8.270 nan 0.000 0.450 51 Y N -1.059 119.249 120.300 0.014 0.000 2.500 51 Y HA 0.439 4.989 4.550 -0.000 0.000 0.246 51 Y C 0.398 176.307 175.900 0.015 0.000 1.146 51 Y CA -0.621 57.486 58.100 0.012 0.000 1.230 51 Y CB 1.026 39.492 38.460 0.010 0.000 1.214 51 Y HN 0.034 nan 8.280 nan 0.000 0.526 52 A N 1.492 124.384 122.820 0.120 0.000 2.279 52 A HA 0.646 4.966 4.320 -0.000 0.000 0.303 52 A C -0.329 177.292 177.584 0.062 0.000 1.108 52 A CA -0.424 51.667 52.037 0.089 0.000 0.830 52 A CB 0.574 19.618 19.000 0.072 0.000 1.106 52 A HN 0.377 nan 8.150 nan 0.000 0.493 53 Q N 0.820 120.653 119.800 0.056 0.000 2.359 53 Q HA 0.519 4.859 4.340 -0.000 0.000 0.274 53 Q C -1.079 174.943 176.000 0.036 0.000 1.074 53 Q CA -0.737 55.091 55.803 0.041 0.000 0.810 53 Q CB 1.411 30.175 28.738 0.043 0.000 1.342 53 Q HN 0.690 nan 8.270 nan 0.000 0.427 54 E N 1.455 121.670 120.200 0.024 0.000 2.459 54 E HA -0.122 4.228 4.350 -0.000 0.000 0.264 54 E C -0.376 176.232 176.600 0.014 0.000 1.055 54 E CA 0.814 57.225 56.400 0.018 0.000 0.957 54 E CB 0.256 29.962 29.700 0.010 0.000 0.952 54 E HN 0.747 nan 8.360 nan 0.000 0.448 55 D N 0.546 120.952 120.400 0.010 0.000 2.978 55 D HA -0.215 4.425 4.640 -0.000 0.000 0.205 55 D C -0.190 176.115 176.300 0.010 0.000 1.093 55 D CA 1.419 55.417 54.000 -0.004 0.000 1.006 55 D CB -0.629 40.151 40.800 -0.033 0.000 1.116 55 D HN 0.561 nan 8.370 nan 0.000 0.419 56 E N 0.718 120.940 120.200 0.038 0.000 2.145 56 E HA 0.277 4.627 4.350 -0.000 0.000 0.262 56 E C -0.816 175.827 176.600 0.072 0.000 0.883 56 E CA -0.307 56.133 56.400 0.067 0.000 0.748 56 E CB 0.842 30.582 29.700 0.067 0.000 1.140 56 E HN -0.168 nan 8.360 nan 0.000 0.417 57 T N 3.456 118.062 114.554 0.087 0.000 2.784 57 T HA 0.054 4.404 4.350 -0.000 0.000 0.291 57 T C 0.114 174.871 174.700 0.094 0.000 0.942 57 T CA -0.224 61.935 62.100 0.099 0.000 1.161 57 T CB 0.380 69.326 68.868 0.130 0.000 0.885 57 T HN 0.222 nan 8.240 nan 0.000 0.534 58 V N 5.392 125.364 119.914 0.097 0.000 2.508 58 V HA 0.176 4.296 4.120 -0.000 0.000 0.281 58 V C 0.362 176.520 176.094 0.107 0.000 1.041 58 V CA -0.292 62.063 62.300 0.092 0.000 1.016 58 V CB 1.161 33.042 31.823 0.096 0.000 0.984 58 V HN 0.620 nan 8.190 nan 0.000 0.478 59 V N 6.206 126.172 119.914 0.087 0.000 2.409 59 V HA 0.367 4.487 4.120 -0.000 0.000 0.291 59 V C -0.187 175.941 176.094 0.057 0.000 1.020 59 V CA -0.519 61.843 62.300 0.104 0.000 0.848 59 V CB 1.991 33.898 31.823 0.139 0.000 0.990 59 V HN 0.586 nan 8.190 nan 0.000 0.430 60 V N 8.349 128.281 119.914 0.029 0.000 2.328 60 V HA 0.330 4.450 4.120 -0.000 0.000 0.278 60 V C -1.606 174.464 176.094 -0.041 0.000 1.021 60 V CA -1.435 60.854 62.300 -0.019 0.000 0.838 60 V CB 2.026 33.808 31.823 -0.067 0.000 0.999 60 V HN 0.772 nan 8.190 nan 0.000 0.447 61 P HA 0.217 nan 4.420 nan 0.000 0.246 61 P C 0.438 177.662 177.300 -0.126 0.000 1.686 61 P CA 0.625 63.678 63.100 -0.078 0.000 0.867 61 P CB 0.453 32.109 31.700 -0.074 0.000 1.733 62 G N -0.217 108.524 108.800 -0.098 0.000 2.929 62 G HA2 0.265 4.225 3.960 -0.000 0.000 0.123 62 G HA3 0.265 4.225 3.960 -0.000 0.000 0.123 62 G C -1.573 173.263 174.900 -0.106 0.000 1.212 62 G CA -0.407 44.655 45.100 -0.065 0.000 1.238 62 G HN 0.206 nan 8.290 nan 0.000 0.617 63 K N -0.050 120.295 120.400 -0.092 0.000 2.375 63 K HA 0.689 5.009 4.320 -0.000 0.000 0.249 63 K C -1.330 175.184 176.600 -0.143 0.000 0.942 63 K CA -0.568 55.627 56.287 -0.154 0.000 0.806 63 K CB 2.489 34.945 32.500 -0.073 0.000 1.227 63 K HN 0.264 nan 8.250 nan 0.000 0.430 64 V N 5.142 124.926 119.914 -0.216 0.000 2.427 64 V HA 0.408 4.528 4.120 -0.000 0.000 0.286 64 V C -0.108 176.004 176.094 0.030 0.000 1.034 64 V CA -0.775 61.482 62.300 -0.072 0.000 0.893 64 V CB 1.149 32.959 31.823 -0.022 0.000 0.982 64 V HN 0.671 nan 8.190 nan 0.000 0.452 65 L N 2.832 124.081 121.223 0.045 0.000 2.322 65 L HA 0.601 4.941 4.340 -0.000 0.000 0.269 65 L C 1.429 178.337 176.870 0.063 0.000 1.012 65 L CA -0.578 54.295 54.840 0.054 0.000 0.815 65 L CB 1.573 43.653 42.059 0.034 0.000 1.295 65 L HN 0.741 nan 8.230 nan 0.000 0.438 66 G N 0.113 108.947 108.800 0.057 0.000 3.210 66 G HA2 0.022 3.982 3.960 -0.000 0.000 0.220 66 G HA3 0.022 3.982 3.960 -0.000 0.000 0.220 66 G C 0.401 175.322 174.900 0.034 0.000 1.200 66 G CA -0.058 45.071 45.100 0.049 0.000 0.834 66 G HN 0.443 nan 8.290 nan 0.000 0.524 67 S N -0.107 115.611 115.700 0.030 0.000 2.584 67 S HA 0.625 5.095 4.470 -0.000 0.000 0.273 67 S C 0.843 175.455 174.600 0.019 0.000 1.311 67 S CA 0.501 58.714 58.200 0.022 0.000 1.034 67 S CB 1.155 64.366 63.200 0.019 0.000 0.939 67 S HN 1.248 nan 8.310 nan 0.000 0.513 68 G N 0.824 109.631 108.800 0.012 0.000 2.660 68 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.215 68 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.215 68 G C -1.196 173.708 174.900 0.006 0.000 1.345 68 G CA -0.523 44.581 45.100 0.006 0.000 0.877 68 G HN 0.937 nan 8.290 nan 0.000 0.549 69 V N 0.224 120.139 119.914 0.000 0.000 2.588 69 V HA 0.700 4.820 4.120 -0.000 0.000 0.304 69 V C -0.239 175.855 176.094 -0.001 0.000 1.042 69 V CA -0.549 61.751 62.300 0.000 0.000 0.877 69 V CB 1.546 33.367 31.823 -0.004 0.000 0.996 69 V HN 1.150 nan 8.190 nan 0.000 0.425 70 L N 4.248 125.474 121.223 0.005 0.000 2.325 70 L HA 0.533 4.873 4.340 -0.000 0.000 0.281 70 L C 0.494 177.366 176.870 0.003 0.000 1.004 70 L CA 0.708 55.551 54.840 0.006 0.000 0.823 70 L CB 1.750 43.820 42.059 0.019 0.000 1.236 70 L HN 0.732 nan 8.230 nan 0.000 0.415 71 Q N 2.456 122.255 119.800 -0.001 0.000 2.511 71 Q HA 0.232 4.572 4.340 -0.000 0.000 0.236 71 Q C -0.156 175.845 176.000 0.001 0.000 0.893 71 Q CA -0.048 55.754 55.803 -0.002 0.000 0.947 71 Q CB 0.496 29.231 28.738 -0.005 0.000 1.110 71 Q HN 0.555 nan 8.270 nan 0.000 0.591 72 K N 2.176 122.577 120.400 0.003 0.000 2.527 72 K HA -0.073 4.247 4.320 -0.000 0.000 0.278 72 K C -0.376 176.230 176.600 0.010 0.000 0.981 72 K CA 0.311 56.602 56.287 0.007 0.000 1.009 72 K CB 0.231 32.737 32.500 0.010 0.000 0.895 72 K HN -0.008 nan 8.250 nan 0.000 0.493 73 D N 3.217 123.623 120.400 0.009 0.000 2.558 73 D HA 0.109 4.749 4.640 -0.000 0.000 0.221 73 D C -0.667 175.643 176.300 0.016 0.000 1.143 73 D CA -0.496 53.509 54.000 0.009 0.000 1.010 73 D CB -0.028 40.775 40.800 0.005 0.000 1.068 73 D HN 0.257 nan 8.370 nan 0.000 0.511 74 V N -0.039 119.889 119.914 0.024 0.000 2.881 74 V HA 0.653 4.773 4.120 -0.000 0.000 0.316 74 V C 0.413 176.533 176.094 0.043 0.000 1.070 74 V CA -0.847 61.474 62.300 0.037 0.000 0.976 74 V CB 1.794 33.646 31.823 0.048 0.000 1.038 74 V HN 0.164 nan 8.190 nan 0.000 0.446 75 T N 2.826 117.413 114.554 0.055 0.000 2.753 75 T HA 0.530 4.880 4.350 -0.000 0.000 0.297 75 T C -0.243 174.519 174.700 0.103 0.000 0.981 75 T CA -0.132 62.007 62.100 0.064 0.000 0.956 75 T CB 0.805 69.710 68.868 0.063 0.000 0.936 75 T HN 0.640 nan 8.240 nan 0.000 0.463 76 V N 3.257 123.250 119.914 0.131 0.000 2.407 76 V HA 0.708 4.828 4.120 -0.000 0.000 0.278 76 V C 0.319 176.597 176.094 0.307 0.000 1.037 76 V CA -0.933 61.493 62.300 0.210 0.000 0.900 76 V CB 1.187 33.170 31.823 0.267 0.000 0.983 76 V HN 0.975 nan 8.190 nan 0.000 0.459 77 A N 4.292 127.260 122.820 0.248 0.000 2.287 77 A HA 0.944 5.264 4.320 -0.000 0.000 0.317 77 A C -0.049 177.602 177.584 0.113 0.000 1.220 77 A CA -0.088 52.096 52.037 0.245 0.000 0.835 77 A CB 1.100 20.220 19.000 0.200 0.000 1.180 77 A HN 1.336 nan 8.150 nan 0.000 0.500 78 A N 1.742 124.554 122.820 -0.014 0.000 2.569 78 A HA 0.648 4.968 4.320 -0.000 0.000 0.290 78 A C 0.671 178.103 177.584 -0.254 0.000 1.136 78 A CA -0.174 51.670 52.037 -0.322 0.000 0.710 78 A CB 0.319 18.810 19.000 -0.848 0.000 1.303 78 A HN 1.091 nan 8.150 nan 0.000 0.413 79 V N 0.046 119.832 119.914 -0.214 0.000 2.515 79 V HA 0.036 4.156 4.120 -0.000 0.000 0.250 79 V C 0.646 176.671 176.094 -0.114 0.000 1.058 79 V CA 2.535 64.765 62.300 -0.116 0.000 1.064 79 V CB -0.785 30.993 31.823 -0.074 0.000 0.675 79 V HN 0.917 nan 8.190 nan 0.000 0.461 80 D N -2.785 117.457 120.400 -0.263 0.000 2.683 80 D HA 0.424 5.064 4.640 -0.000 0.000 0.246 80 D C -1.698 174.380 176.300 -0.372 0.000 1.238 80 D CA -0.571 53.337 54.000 -0.154 0.000 0.759 80 D CB 1.374 42.161 40.800 -0.021 0.000 1.349 80 D HN -0.073 nan 8.370 nan 0.000 0.426 81 F N 0.533 120.494 119.950 0.018 0.000 2.577 81 F HA 0.521 5.048 4.527 -0.000 0.000 0.318 81 F C 0.909 176.719 175.800 0.016 0.000 1.065 81 F CA -0.873 57.138 58.000 0.018 0.000 0.929 81 F CB 1.845 40.854 39.000 0.016 0.000 1.237 81 F HN 0.212 nan 8.300 nan 0.000 0.468 82 S N 0.171 115.988 115.700 0.195 0.000 2.600 82 S HA 0.381 4.851 4.470 -0.000 0.000 0.265 82 S C 1.243 175.914 174.600 0.118 0.000 1.325 82 S CA -0.201 58.069 58.200 0.118 0.000 1.002 82 S CB 1.086 64.334 63.200 0.080 0.000 0.921 82 S HN 0.942 nan 8.310 nan 0.000 0.554 83 G N 0.667 109.511 108.800 0.073 0.000 2.446 83 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 83 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 83 G C 1.274 176.197 174.900 0.039 0.000 1.168 83 G CA 1.338 46.468 45.100 0.049 0.000 0.771 83 G HN 0.731 nan 8.290 nan 0.000 0.551 84 T N 1.514 116.093 114.554 0.042 0.000 2.708 84 T HA 0.042 4.392 4.350 -0.000 0.000 0.266 84 T C 2.846 177.571 174.700 0.042 0.000 1.037 84 T CA 1.617 63.737 62.100 0.033 0.000 1.146 84 T CB -0.491 68.396 68.868 0.031 0.000 0.865 84 T HN 0.391 nan 8.240 nan 0.000 0.435 85 A N 1.507 124.373 122.820 0.076 0.000 1.884 85 A HA -0.252 4.067 4.320 -0.000 0.000 0.219 85 A C 2.150 179.780 177.584 0.076 0.000 1.197 85 A CA 2.369 54.473 52.037 0.111 0.000 0.637 85 A CB -0.874 18.243 19.000 0.195 0.000 0.827 85 A HN 0.653 nan 8.150 nan 0.000 0.450 86 E N -1.272 118.952 120.200 0.040 0.000 2.204 86 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 86 E C 1.858 178.395 176.600 -0.104 0.000 0.990 86 E CA 1.547 57.858 56.400 -0.148 0.000 0.821 86 E CB -0.126 29.463 29.700 -0.184 0.000 0.750 86 E HN 0.605 nan 8.360 nan 0.000 0.477 87 T N 0.437 114.967 114.554 -0.040 0.000 2.735 87 T HA -0.057 4.293 4.350 -0.000 0.000 0.256 87 T C 1.620 176.305 174.700 -0.024 0.000 1.042 87 T CA 1.146 63.227 62.100 -0.032 0.000 1.147 87 T CB -0.051 68.809 68.868 -0.013 0.000 0.865 87 T HN 0.140 nan 8.240 nan 0.000 0.421 88 K N 0.742 121.138 120.400 -0.006 0.000 2.063 88 K HA -0.038 4.282 4.320 -0.000 0.000 0.208 88 K C 2.236 178.833 176.600 -0.005 0.000 1.048 88 K CA 1.236 57.523 56.287 0.000 0.000 0.928 88 K CB -0.420 32.089 32.500 0.015 0.000 0.713 88 K HN 0.324 nan 8.250 nan 0.000 0.442 89 I N 1.594 122.159 120.570 -0.007 0.000 2.099 89 I HA -0.301 3.869 4.170 -0.000 0.000 0.239 89 I C 1.828 177.924 176.117 -0.035 0.000 1.066 89 I CA 1.344 62.636 61.300 -0.012 0.000 1.324 89 I CB -0.376 37.615 38.000 -0.016 0.000 1.037 89 I HN 0.141 nan 8.210 nan 0.000 0.401 90 D N 0.528 120.889 120.400 -0.066 0.000 2.228 90 D HA -0.210 4.430 4.640 -0.000 0.000 0.203 90 D C 2.252 178.530 176.300 -0.037 0.000 0.988 90 D CA 1.119 55.081 54.000 -0.063 0.000 0.864 90 D CB -0.237 40.516 40.800 -0.079 0.000 0.928 90 D HN 0.475 nan 8.370 nan 0.000 0.469 91 Q N -0.247 119.536 119.800 -0.027 0.000 2.096 91 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 91 Q C 2.033 178.026 176.000 -0.013 0.000 0.982 91 Q CA 1.486 57.278 55.803 -0.018 0.000 0.850 91 Q CB 0.125 28.856 28.738 -0.012 0.000 0.901 91 Q HN 0.371 nan 8.270 nan 0.000 0.422 92 V N -4.821 115.087 119.914 -0.010 0.000 3.380 92 V HA 0.552 4.672 4.120 -0.000 0.000 0.307 92 V C 0.415 176.506 176.094 -0.004 0.000 1.434 92 V CA 0.387 62.684 62.300 -0.005 0.000 1.075 92 V CB 0.543 32.365 31.823 -0.001 0.000 0.954 92 V HN 0.285 nan 8.190 nan 0.000 0.444 93 G N 0.149 108.944 108.800 -0.008 0.000 2.795 93 G HA2 0.520 4.480 3.960 -0.000 0.000 0.127 93 G HA3 0.520 4.480 3.960 -0.000 0.000 0.127 93 G C -1.482 173.408 174.900 -0.018 0.000 1.203 93 G CA 0.127 45.224 45.100 -0.005 0.000 1.145 93 G HN 0.364 nan 8.290 nan 0.000 0.580 94 E N -0.735 119.455 120.200 -0.017 0.000 2.321 94 E HA 0.594 4.944 4.350 -0.000 0.000 0.278 94 E C -1.066 175.496 176.600 -0.064 0.000 0.902 94 E CA -0.857 55.518 56.400 -0.042 0.000 0.758 94 E CB 2.104 31.791 29.700 -0.022 0.000 1.213 94 E HN 0.826 nan 8.360 nan 0.000 0.426 95 A N 3.207 125.924 122.820 -0.172 0.000 2.288 95 A HA 0.671 4.991 4.320 -0.000 0.000 0.320 95 A C -1.045 176.377 177.584 -0.270 0.000 1.217 95 A CA -0.458 51.354 52.037 -0.375 0.000 0.840 95 A CB 1.081 19.588 19.000 -0.822 0.000 1.179 95 A HN 0.319 nan 8.150 nan 0.000 0.504 96 V N 1.853 121.749 119.914 -0.031 0.000 2.962 96 V HA 0.602 4.722 4.120 -0.000 0.000 0.313 96 V C 0.430 176.684 176.094 0.266 0.000 1.099 96 V CA -0.323 62.023 62.300 0.077 0.000 0.971 96 V CB 2.529 34.399 31.823 0.078 0.000 1.028 96 V HN 1.133 nan 8.190 nan 0.000 0.430 97 S N 2.723 118.528 115.700 0.175 0.000 2.610 97 S HA 0.409 4.879 4.470 -0.000 0.000 0.273 97 S C 0.704 175.342 174.600 0.063 0.000 1.274 97 S CA -0.490 57.812 58.200 0.170 0.000 1.023 97 S CB 1.189 64.450 63.200 0.103 0.000 0.962 97 S HN 0.433 nan 8.310 nan 0.000 0.523 98 L N 1.672 122.903 121.223 0.014 0.000 2.187 98 L HA -0.032 4.308 4.340 -0.000 0.000 0.213 98 L C 2.363 179.128 176.870 -0.175 0.000 1.100 98 L CA 1.662 56.449 54.840 -0.090 0.000 0.765 98 L CB -1.347 40.651 42.059 -0.102 0.000 0.904 98 L HN 0.761 nan 8.230 nan 0.000 0.437 99 E N -0.914 119.223 120.200 -0.104 0.000 2.077 99 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 99 E C 2.234 178.768 176.600 -0.111 0.000 0.989 99 E CA 1.080 57.410 56.400 -0.116 0.000 0.800 99 E CB -0.169 29.494 29.700 -0.062 0.000 0.746 99 E HN 0.569 nan 8.360 nan 0.000 0.452 100 Q N 0.064 119.827 119.800 -0.062 0.000 2.020 100 Q HA 0.008 4.348 4.340 -0.000 0.000 0.198 100 Q C 2.355 178.325 176.000 -0.050 0.000 0.974 100 Q CA 1.139 56.918 55.803 -0.039 0.000 0.829 100 Q CB -0.270 28.466 28.738 -0.003 0.000 0.894 100 Q HN 0.285 nan 8.270 nan 0.000 0.433 101 A N 1.465 124.258 122.820 -0.045 0.000 1.903 101 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 101 A C 2.110 179.622 177.584 -0.121 0.000 1.191 101 A CA 1.546 53.577 52.037 -0.011 0.000 0.638 101 A CB -0.879 18.146 19.000 0.041 0.000 0.823 101 A HN 0.340 nan 8.150 nan 0.000 0.451 102 I N -0.970 119.354 120.570 -0.411 0.000 2.286 102 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 102 I C 2.593 178.583 176.117 -0.212 0.000 1.115 102 I CA 1.807 62.747 61.300 -0.599 0.000 1.392 102 I CB -0.315 37.259 38.000 -0.710 0.000 1.065 102 I HN 0.558 nan 8.210 nan 0.000 0.418 103 E N 1.152 121.274 120.200 -0.131 0.000 2.107 103 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 103 E C 1.454 178.056 176.600 0.003 0.000 0.982 103 E CA 0.998 57.366 56.400 -0.053 0.000 0.809 103 E CB 0.135 29.808 29.700 -0.046 0.000 0.756 103 E HN 0.464 nan 8.360 nan 0.000 0.459 104 N N 0.859 119.572 118.700 0.022 0.000 2.461 104 N HA -0.069 4.671 4.740 -0.000 0.000 0.188 104 N C 0.116 175.688 175.510 0.103 0.000 1.134 104 N CA 0.463 53.546 53.050 0.055 0.000 0.878 104 N CB 0.360 38.878 38.487 0.053 0.000 0.972 104 N HN 0.081 nan 8.380 nan 0.000 0.456 105 N N -0.175 118.615 118.700 0.151 0.000 2.609 105 N HA 0.094 4.833 4.740 -0.000 0.000 0.251 105 N C -2.174 173.563 175.510 0.378 0.000 1.526 105 N CA -1.032 52.162 53.050 0.241 0.000 0.931 105 N CB 0.625 39.288 38.487 0.293 0.000 1.460 105 N HN -0.155 nan 8.380 nan 0.000 0.526 106 P HA -0.174 nan 4.420 nan 0.000 0.217 106 P C 0.522 178.070 177.300 0.413 0.000 1.151 106 P CA 1.401 64.689 63.100 0.313 0.000 0.849 106 P CB 0.484 32.270 31.700 0.142 0.000 0.787 107 E N -0.580 119.755 120.200 0.226 0.000 2.472 107 E HA 0.154 4.504 4.350 -0.000 0.000 0.200 107 E C 1.197 177.790 176.600 -0.013 0.000 1.046 107 E CA 0.619 57.080 56.400 0.101 0.000 0.871 107 E CB -1.302 28.429 29.700 0.052 0.000 0.806 107 E HN 0.307 nan 8.360 nan 0.000 0.533 108 G N 1.615 110.456 108.800 0.067 0.000 2.290 108 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.270 108 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.270 108 G C 0.026 174.736 174.900 -0.316 0.000 0.891 108 G CA 0.604 45.485 45.100 -0.364 0.000 1.321 108 G HN 0.325 nan 8.290 nan 0.000 0.425 109 S N 0.997 116.621 115.700 -0.127 0.000 2.648 109 S HA 0.710 5.180 4.470 -0.000 0.000 0.305 109 S C 0.378 174.934 174.600 -0.073 0.000 1.094 109 S CA -0.364 57.732 58.200 -0.174 0.000 0.983 109 S CB 1.439 64.549 63.200 -0.150 0.000 1.101 109 S HN 1.035 nan 8.310 nan 0.000 0.514 110 H N -1.438 117.597 119.070 -0.058 0.000 2.604 110 H HA -0.117 4.439 4.556 0.000 0.000 0.321 110 H C -0.429 174.880 175.328 -0.032 0.000 1.132 110 H CA 0.907 56.935 56.048 -0.034 0.000 1.129 110 H CB -1.853 27.903 29.762 -0.010 0.000 1.526 110 H HN 0.764 nan 8.280 nan 0.000 0.415 111 V N 0.554 120.458 119.914 -0.017 0.000 2.709 111 V HA 0.658 4.778 4.120 -0.000 0.000 0.308 111 V C -0.267 175.801 176.094 -0.044 0.000 1.062 111 V CA -1.034 61.251 62.300 -0.025 0.000 0.901 111 V CB 2.601 34.362 31.823 -0.104 0.000 1.003 111 V HN 0.423 nan 8.190 nan 0.000 0.425 112 R N 4.853 125.351 120.500 -0.004 0.000 2.393 112 R HA 0.710 5.050 4.340 -0.000 0.000 0.315 112 R C -1.597 174.703 176.300 0.000 0.000 0.952 112 R CA -0.357 55.739 56.100 -0.006 0.000 0.842 112 R CB 1.762 32.076 30.300 0.023 0.000 1.163 112 R HN 0.657 nan 8.270 nan 0.000 0.450 113 V N 6.284 126.184 119.914 -0.024 0.000 2.555 113 V HA 0.321 4.441 4.120 -0.000 0.000 0.286 113 V C 0.163 176.253 176.094 -0.007 0.000 1.044 113 V CA -0.146 62.145 62.300 -0.015 0.000 1.026 113 V CB 1.021 32.823 31.823 -0.036 0.000 0.981 113 V HN 0.631 nan 8.190 nan 0.000 0.480 114 I N 5.813 126.390 120.570 0.011 0.000 2.582 114 I HA 0.669 4.839 4.170 -0.000 0.000 0.292 114 I C -0.082 176.046 176.117 0.017 0.000 1.066 114 I CA -0.533 60.781 61.300 0.023 0.000 1.053 114 I CB 2.142 40.182 38.000 0.066 0.000 1.241 114 I HN 0.827 nan 8.210 nan 0.000 0.421 115 R N 0.000 120.510 120.500 0.017 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 0.016 0.000 0.921 115 R CB 0.000 30.301 30.300 0.001 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535