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 1m90_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 0.004 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 K N 1.098 121.503 120.400 0.009 0.000 2.202 2 K HA 0.470 4.790 4.320 -0.000 0.000 0.264 2 K C 0.826 177.431 176.600 0.008 0.000 1.010 2 K CA -0.075 56.220 56.287 0.012 0.000 0.940 2 K CB 1.042 33.556 32.500 0.023 0.000 0.983 2 K HN 0.243 nan 8.250 nan 0.000 0.475 3 T N 0.302 114.860 114.554 0.007 0.000 3.042 3 T HA -0.034 4.316 4.350 -0.000 0.000 0.245 3 T C 0.527 175.230 174.700 0.006 0.000 1.029 3 T CA 0.133 62.236 62.100 0.005 0.000 1.120 3 T CB 0.027 68.895 68.868 0.001 0.000 0.917 3 T HN 0.433 nan 8.240 nan 0.000 0.467 4 N N 2.443 121.149 118.700 0.010 0.000 2.438 4 N HA 0.085 4.825 4.740 -0.000 0.000 0.267 4 N C -2.153 173.363 175.510 0.009 0.000 1.222 4 N CA -1.565 51.491 53.050 0.010 0.000 0.930 4 N CB 1.641 40.137 38.487 0.015 0.000 1.083 4 N HN 0.054 nan 8.380 nan 0.000 0.476 5 P HA -0.037 nan 4.420 nan 0.000 0.220 5 P C 0.986 178.287 177.300 0.001 0.000 1.148 5 P CA 1.082 64.184 63.100 0.003 0.000 0.803 5 P CB 0.395 32.096 31.700 0.002 0.000 0.782 6 R N -0.723 119.778 120.500 0.002 0.000 2.057 6 R HA -0.022 4.318 4.340 -0.000 0.000 0.229 6 R C 2.195 178.493 176.300 -0.003 0.000 1.136 6 R CA 0.974 57.074 56.100 -0.001 0.000 0.952 6 R CB -1.583 28.718 30.300 0.002 0.000 0.848 6 R HN 0.176 nan 8.270 nan 0.000 0.430 7 L N 1.171 122.397 121.223 0.005 0.000 2.127 7 L HA -0.154 4.185 4.340 -0.000 0.000 0.211 7 L C 2.410 179.283 176.870 0.005 0.000 1.089 7 L CA 1.715 56.559 54.840 0.008 0.000 0.757 7 L CB -0.488 41.589 42.059 0.029 0.000 0.899 7 L HN 0.065 nan 8.230 nan 0.000 0.434 8 S N -1.494 114.210 115.700 0.006 0.000 2.355 8 S HA -0.171 4.299 4.470 -0.000 0.000 0.222 8 S C 2.081 176.678 174.600 -0.005 0.000 1.031 8 S CA 1.567 59.770 58.200 0.005 0.000 0.993 8 S CB -0.347 62.856 63.200 0.005 0.000 0.859 8 S HN 0.667 nan 8.310 nan 0.000 0.453 9 S N 1.790 117.484 115.700 -0.009 0.000 2.356 9 S HA -0.065 4.405 4.470 -0.000 0.000 0.223 9 S C 1.746 176.328 174.600 -0.030 0.000 1.032 9 S CA 1.254 59.443 58.200 -0.017 0.000 1.005 9 S CB -0.717 62.473 63.200 -0.018 0.000 0.867 9 S HN 0.487 nan 8.310 nan 0.000 0.449 10 L N 2.388 123.590 121.223 -0.035 0.000 1.997 10 L HA -0.139 4.201 4.340 -0.000 0.000 0.216 10 L C 1.930 178.766 176.870 -0.057 0.000 1.074 10 L CA 1.720 56.527 54.840 -0.056 0.000 0.763 10 L CB -0.868 41.159 42.059 -0.054 0.000 0.890 10 L HN 0.312 nan 8.230 nan 0.000 0.434 11 I N -0.404 120.145 120.570 -0.034 0.000 2.194 11 I HA -0.352 3.818 4.170 -0.000 0.000 0.246 11 I C 2.579 178.685 176.117 -0.018 0.000 1.093 11 I CA 1.413 62.700 61.300 -0.022 0.000 1.355 11 I CB -0.678 37.320 38.000 -0.004 0.000 1.046 11 I HN 0.439 nan 8.210 nan 0.000 0.413 12 A N 0.292 123.101 122.820 -0.017 0.000 1.930 12 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 12 A C 1.939 179.509 177.584 -0.024 0.000 1.175 12 A CA 1.931 53.960 52.037 -0.013 0.000 0.627 12 A CB -0.506 18.488 19.000 -0.011 0.000 0.815 12 A HN 0.349 nan 8.150 nan 0.000 0.443 13 D N 0.148 120.521 120.400 -0.044 0.000 2.097 13 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 13 D C 1.936 178.184 176.300 -0.087 0.000 0.984 13 D CA 0.967 54.927 54.000 -0.068 0.000 0.826 13 D CB -0.430 40.315 40.800 -0.091 0.000 0.973 13 D HN 0.423 nan 8.370 nan 0.000 0.460 14 L N 0.646 121.809 121.223 -0.100 0.000 2.081 14 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 14 L C 2.368 179.254 176.870 0.026 0.000 1.080 14 L CA 1.303 56.090 54.840 -0.088 0.000 0.754 14 L CB -0.206 41.828 42.059 -0.042 0.000 0.893 14 L HN 0.008 nan 8.230 nan 0.000 0.433 15 K N -1.016 119.397 120.400 0.022 0.000 2.025 15 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 15 K C 2.384 179.010 176.600 0.044 0.000 1.049 15 K CA 1.454 57.767 56.287 0.044 0.000 0.933 15 K CB -0.275 32.241 32.500 0.026 0.000 0.714 15 K HN 0.081 nan 8.250 nan 0.000 0.438 16 S N 0.583 116.294 115.700 0.019 0.000 2.387 16 S HA -0.193 4.276 4.470 -0.000 0.000 0.230 16 S C 1.986 176.610 174.600 0.039 0.000 1.035 16 S CA 1.395 59.606 58.200 0.019 0.000 1.014 16 S CB -0.179 63.020 63.200 -0.001 0.000 0.836 16 S HN 0.406 nan 8.310 nan 0.000 0.466 17 A N 0.947 123.795 122.820 0.046 0.000 1.897 17 A HA 0.310 4.630 4.320 -0.000 0.000 0.215 17 A C 2.398 180.105 177.584 0.205 0.000 1.181 17 A CA 1.579 53.682 52.037 0.110 0.000 0.620 17 A CB -1.230 17.799 19.000 0.048 0.000 0.821 17 A HN 0.683 nan 8.150 nan 0.000 0.443 18 A N -0.350 122.604 122.820 0.222 0.000 2.015 18 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 18 A C 2.227 179.868 177.584 0.095 0.000 1.163 18 A CA 1.476 53.621 52.037 0.181 0.000 0.646 18 A CB -0.335 18.765 19.000 0.167 0.000 0.806 18 A HN 0.565 nan 8.150 nan 0.000 0.448 19 R N -0.709 119.838 120.500 0.077 0.000 2.052 19 R HA 0.027 4.367 4.340 -0.000 0.000 0.224 19 R C 2.550 178.876 176.300 0.044 0.000 1.149 19 R CA 1.380 57.509 56.100 0.049 0.000 0.962 19 R CB -0.409 29.914 30.300 0.038 0.000 0.856 19 R HN 0.452 nan 8.270 nan 0.000 0.433 20 S N 0.751 116.481 115.700 0.049 0.000 2.361 20 S HA -0.043 4.427 4.470 -0.000 0.000 0.214 20 S C 1.077 175.706 174.600 0.049 0.000 1.034 20 S CA 0.807 59.032 58.200 0.042 0.000 1.025 20 S CB -0.158 63.066 63.200 0.039 0.000 0.996 20 S HN 0.189 nan 8.310 nan 0.000 0.422 21 S N 0.509 116.252 115.700 0.071 0.000 2.598 21 S HA 0.312 4.782 4.470 -0.000 0.000 0.256 21 S C 1.479 176.113 174.600 0.056 0.000 1.350 21 S CA 0.035 58.279 58.200 0.074 0.000 0.984 21 S CB 0.310 63.583 63.200 0.121 0.000 0.930 21 S HN 0.572 nan 8.310 nan 0.000 0.577 22 G N -0.019 108.802 108.800 0.034 0.000 2.848 22 G HA2 0.304 4.264 3.960 -0.000 0.000 0.208 22 G HA3 0.304 4.264 3.960 -0.000 0.000 0.208 22 G C 0.657 175.543 174.900 -0.024 0.000 1.152 22 G CA 0.029 45.131 45.100 0.004 0.000 0.789 22 G HN 0.837 nan 8.290 nan 0.000 0.531 23 G N -0.872 107.921 108.800 -0.012 0.000 2.464 23 G HA2 0.397 4.357 3.960 -0.000 0.000 0.231 23 G HA3 0.397 4.357 3.960 -0.000 0.000 0.231 23 G C 0.818 175.660 174.900 -0.098 0.000 1.267 23 G CA 0.382 45.414 45.100 -0.112 0.000 0.863 23 G HN 0.542 nan 8.290 nan 0.000 0.559 24 A N 0.946 123.654 122.820 -0.187 0.000 2.048 24 A HA 0.288 4.608 4.320 -0.000 0.000 0.197 24 A C 2.284 179.783 177.584 -0.142 0.000 1.486 24 A CA 1.188 53.153 52.037 -0.119 0.000 1.029 24 A CB -0.203 18.730 19.000 -0.112 0.000 1.101 24 A HN 1.310 nan 8.150 nan 0.000 0.470 25 V N -2.887 116.844 119.914 -0.305 0.000 2.295 25 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 25 V C 2.178 178.240 176.094 -0.054 0.000 1.049 25 V CA 1.724 63.846 62.300 -0.296 0.000 1.024 25 V CB -1.778 29.683 31.823 -0.602 0.000 0.648 25 V HN 0.681 nan 8.190 nan 0.000 0.447 26 W N 1.490 122.782 121.300 -0.014 0.000 2.321 26 W HA -0.023 4.637 4.660 -0.000 0.000 0.306 26 W C 2.702 179.210 176.519 -0.018 0.000 1.217 26 W CA 0.580 57.916 57.345 -0.015 0.000 1.257 26 W CB -0.752 28.703 29.460 -0.009 0.000 1.145 26 W HN 0.385 nan 8.180 nan 0.000 0.509 27 G N -0.434 108.489 108.800 0.205 0.000 2.448 27 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 27 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 27 G C 0.846 175.789 174.900 0.072 0.000 1.135 27 G CA 1.360 46.526 45.100 0.111 0.000 0.784 27 G HN 0.191 nan 8.290 nan 0.000 0.543 28 D N -0.273 120.161 120.400 0.056 0.000 2.123 28 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 28 D C 2.635 178.958 176.300 0.038 0.000 0.976 28 D CA 0.591 54.606 54.000 0.026 0.000 0.831 28 D CB 0.067 40.862 40.800 -0.008 0.000 0.974 28 D HN 0.111 nan 8.370 nan 0.000 0.469 29 V N 0.491 120.454 119.914 0.082 0.000 2.515 29 V HA -0.145 3.975 4.120 -0.000 0.000 0.250 29 V C 2.370 178.481 176.094 0.028 0.000 1.058 29 V CA 1.552 63.893 62.300 0.069 0.000 1.064 29 V CB -0.598 31.326 31.823 0.168 0.000 0.675 29 V HN 0.269 nan 8.190 nan 0.000 0.461 30 A N -0.329 122.525 122.820 0.058 0.000 1.933 30 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 30 A C 2.175 179.769 177.584 0.017 0.000 1.175 30 A CA 1.807 53.862 52.037 0.029 0.000 0.628 30 A CB -0.360 18.669 19.000 0.048 0.000 0.814 30 A HN 0.617 nan 8.150 nan 0.000 0.444 31 E N -1.055 119.159 120.200 0.023 0.000 2.072 31 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 31 E C 2.273 178.887 176.600 0.023 0.000 0.982 31 E CA 0.965 57.379 56.400 0.023 0.000 0.803 31 E CB -0.093 29.620 29.700 0.022 0.000 0.755 31 E HN 0.415 nan 8.360 nan 0.000 0.453 32 R N 1.355 121.857 120.500 0.003 0.000 2.115 32 R HA -0.058 4.282 4.340 -0.000 0.000 0.230 32 R C 1.888 178.158 176.300 -0.051 0.000 1.111 32 R CA 1.154 57.252 56.100 -0.003 0.000 0.976 32 R CB -0.532 29.750 30.300 -0.030 0.000 0.870 32 R HN 0.184 nan 8.270 nan 0.000 0.445 33 L N -0.029 121.108 121.223 -0.143 0.000 2.217 33 L HA -0.012 4.328 4.340 -0.000 0.000 0.211 33 L C 2.011 178.965 176.870 0.140 0.000 1.107 33 L CA 1.261 55.945 54.840 -0.260 0.000 0.783 33 L CB -0.374 41.569 42.059 -0.194 0.000 0.919 33 L HN 0.283 nan 8.230 nan 0.000 0.442 34 E N 0.131 120.389 120.200 0.096 0.000 2.208 34 E HA -0.073 4.277 4.350 -0.000 0.000 0.193 34 E C 0.565 177.240 176.600 0.126 0.000 0.988 34 E CA 0.462 56.922 56.400 0.101 0.000 0.828 34 E CB 0.251 29.983 29.700 0.054 0.000 0.763 34 E HN 0.403 nan 8.360 nan 0.000 0.478 35 K N 1.202 121.701 120.400 0.166 0.000 2.180 35 K HA 0.139 4.459 4.320 -0.000 0.000 0.251 35 K C -2.496 174.149 176.600 0.074 0.000 1.014 35 K CA -1.828 54.530 56.287 0.119 0.000 0.913 35 K CB 0.060 32.629 32.500 0.114 0.000 1.008 35 K HN -0.202 nan 8.250 nan 0.000 0.490 36 P HA -0.083 nan 4.420 nan 0.000 0.263 36 P C 0.029 177.100 177.300 -0.381 0.000 1.168 36 P CA 0.556 63.572 63.100 -0.139 0.000 0.759 36 P CB 0.424 32.077 31.700 -0.077 0.000 0.782 37 R N 3.034 123.239 120.500 -0.492 0.000 2.117 37 R HA -0.233 4.107 4.340 -0.000 0.000 0.243 37 R C 2.296 178.381 176.300 -0.359 0.000 1.143 37 R CA 1.835 57.524 56.100 -0.685 0.000 0.968 37 R CB -0.355 29.753 30.300 -0.320 0.000 0.863 37 R HN 0.571 nan 8.270 nan 0.000 0.444 38 R N 0.263 120.649 120.500 -0.189 0.000 2.159 38 R HA -0.094 4.246 4.340 -0.000 0.000 0.237 38 R C 1.857 178.130 176.300 -0.047 0.000 1.131 38 R CA 1.880 57.927 56.100 -0.088 0.000 0.982 38 R CB -0.814 29.452 30.300 -0.057 0.000 0.868 38 R HN 0.228 nan 8.270 nan 0.000 0.453 39 T N -2.473 112.054 114.554 -0.045 0.000 3.067 39 T HA 0.010 4.360 4.350 -0.000 0.000 0.257 39 T C 0.660 175.443 174.700 0.138 0.000 1.105 39 T CA -0.102 62.023 62.100 0.040 0.000 1.104 39 T CB -0.460 68.443 68.868 0.058 0.000 0.925 39 T HN 0.373 nan 8.240 nan 0.000 0.498 40 H N 1.351 120.416 119.070 -0.008 0.000 2.895 40 H HA 0.433 4.989 4.556 -0.000 0.000 0.371 40 H C 0.715 176.035 175.328 -0.014 0.000 1.219 40 H CA -0.454 55.587 56.048 -0.012 0.000 1.431 40 H CB 0.411 30.163 29.762 -0.016 0.000 1.414 40 H HN 0.462 nan 8.280 nan 0.000 0.617 41 A N 1.712 124.588 122.820 0.092 0.000 2.340 41 A HA 0.194 4.514 4.320 -0.000 0.000 0.268 41 A C -0.173 177.425 177.584 0.023 0.000 1.100 41 A CA -0.434 51.625 52.037 0.036 0.000 0.803 41 A CB 0.290 19.290 19.000 0.001 0.000 1.043 41 A HN 0.822 nan 8.150 nan 0.000 0.488 42 E N 1.457 121.667 120.200 0.017 0.000 2.580 42 E HA 0.404 4.754 4.350 -0.000 0.000 0.248 42 E C -1.435 175.171 176.600 0.010 0.000 1.018 42 E CA -0.318 56.087 56.400 0.008 0.000 0.775 42 E CB 1.629 31.338 29.700 0.015 0.000 1.378 42 E HN 0.409 nan 8.360 nan 0.000 0.401 43 V N 2.020 121.936 119.914 0.003 0.000 2.547 43 V HA 0.371 4.491 4.120 -0.000 0.000 0.299 43 V C 0.317 176.425 176.094 0.024 0.000 1.040 43 V CA -1.056 61.255 62.300 0.019 0.000 0.913 43 V CB 1.655 33.493 31.823 0.025 0.000 0.992 43 V HN 0.529 nan 8.190 nan 0.000 0.449 44 N N 1.812 120.531 118.700 0.032 0.000 2.482 44 N HA 0.469 5.209 4.740 -0.000 0.000 0.279 44 N C 1.068 176.602 175.510 0.039 0.000 1.182 44 N CA -0.633 52.437 53.050 0.034 0.000 0.969 44 N CB 2.037 40.540 38.487 0.028 0.000 1.201 44 N HN 0.522 nan 8.380 nan 0.000 0.523 45 L N 0.587 121.834 121.223 0.040 0.000 2.079 45 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 45 L C 2.347 179.228 176.870 0.019 0.000 1.081 45 L CA 1.374 56.237 54.840 0.039 0.000 0.752 45 L CB -0.809 41.272 42.059 0.037 0.000 0.896 45 L HN 0.690 nan 8.230 nan 0.000 0.433 46 G N -0.116 108.689 108.800 0.009 0.000 2.503 46 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.221 46 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.221 46 G C 1.804 176.683 174.900 -0.034 0.000 1.131 46 G CA 0.901 45.993 45.100 -0.014 0.000 0.756 46 G HN 0.297 nan 8.290 nan 0.000 0.572 47 R N -0.165 120.337 120.500 0.003 0.000 2.093 47 R HA 0.143 4.483 4.340 -0.000 0.000 0.224 47 R C 2.592 178.914 176.300 0.038 0.000 1.101 47 R CA 0.660 56.776 56.100 0.027 0.000 0.979 47 R CB -0.226 30.141 30.300 0.111 0.000 0.877 47 R HN 0.437 nan 8.270 nan 0.000 0.441 48 I N 0.718 121.317 120.570 0.048 0.000 2.252 48 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 48 I C 2.310 178.439 176.117 0.020 0.000 1.102 48 I CA 1.244 62.581 61.300 0.062 0.000 1.385 48 I CB -0.301 37.739 38.000 0.068 0.000 1.064 48 I HN 0.205 nan 8.210 nan 0.000 0.414 49 E N 1.552 121.743 120.200 -0.014 0.000 2.153 49 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 49 E C 2.219 178.758 176.600 -0.102 0.000 0.988 49 E CA 1.438 57.814 56.400 -0.040 0.000 0.811 49 E CB -0.192 29.485 29.700 -0.038 0.000 0.746 49 E HN 0.262 nan 8.360 nan 0.000 0.466 50 R N -1.440 118.934 120.500 -0.211 0.000 2.093 50 R HA -0.050 4.290 4.340 -0.000 0.000 0.224 50 R C 0.944 176.941 176.300 -0.505 0.000 1.101 50 R CA 1.284 57.115 56.100 -0.448 0.000 0.979 50 R CB -0.009 29.833 30.300 -0.764 0.000 0.877 50 R HN 0.328 nan 8.270 nan 0.000 0.441 51 Y N -1.155 119.154 120.300 0.014 0.000 2.557 51 Y HA 0.452 5.002 4.550 -0.000 0.000 0.247 51 Y C 0.223 176.132 175.900 0.015 0.000 1.164 51 Y CA -0.637 57.471 58.100 0.012 0.000 1.218 51 Y CB 1.025 39.491 38.460 0.010 0.000 1.210 51 Y HN 0.038 nan 8.280 nan 0.000 0.529 52 A N 1.422 124.309 122.820 0.111 0.000 2.282 52 A HA 0.741 5.061 4.320 -0.000 0.000 0.319 52 A C -0.443 177.176 177.584 0.060 0.000 1.121 52 A CA -0.521 51.568 52.037 0.086 0.000 0.836 52 A CB 0.771 19.814 19.000 0.071 0.000 1.146 52 A HN 0.360 nan 8.150 nan 0.000 0.494 53 Q N 0.727 120.560 119.800 0.056 0.000 2.345 53 Q HA 0.511 4.851 4.340 -0.000 0.000 0.275 53 Q C -1.188 174.834 176.000 0.038 0.000 1.063 53 Q CA -0.749 55.079 55.803 0.042 0.000 0.819 53 Q CB 1.483 30.247 28.738 0.045 0.000 1.356 53 Q HN 0.683 nan 8.270 nan 0.000 0.418 54 E N 1.519 121.735 120.200 0.027 0.000 2.467 54 E HA -0.112 4.238 4.350 -0.000 0.000 0.264 54 E C -0.430 176.181 176.600 0.017 0.000 1.020 54 E CA 0.794 57.206 56.400 0.020 0.000 0.945 54 E CB 0.249 29.956 29.700 0.011 0.000 0.942 54 E HN 0.688 nan 8.360 nan 0.000 0.449 55 D N 1.226 121.633 120.400 0.012 0.000 3.079 55 D HA -0.196 4.444 4.640 -0.000 0.000 0.214 55 D C -0.380 175.927 176.300 0.013 0.000 1.145 55 D CA 1.234 55.230 54.000 -0.006 0.000 0.958 55 D CB -0.630 40.150 40.800 -0.033 0.000 1.117 55 D HN 0.561 nan 8.370 nan 0.000 0.416 56 E N 0.640 120.867 120.200 0.046 0.000 2.255 56 E HA 0.252 4.602 4.350 -0.000 0.000 0.256 56 E C -0.884 175.761 176.600 0.075 0.000 0.887 56 E CA -0.332 56.115 56.400 0.079 0.000 0.782 56 E CB 0.964 30.710 29.700 0.078 0.000 1.214 56 E HN -0.172 nan 8.360 nan 0.000 0.417 57 T N 3.022 117.628 114.554 0.087 0.000 2.817 57 T HA 0.066 4.416 4.350 -0.000 0.000 0.295 57 T C 0.162 174.918 174.700 0.093 0.000 0.958 57 T CA -0.192 61.966 62.100 0.097 0.000 1.157 57 T CB 0.507 69.450 68.868 0.126 0.000 0.898 57 T HN 0.211 nan 8.240 nan 0.000 0.536 58 V N 5.179 125.152 119.914 0.099 0.000 2.508 58 V HA 0.185 4.305 4.120 -0.000 0.000 0.281 58 V C 0.342 176.503 176.094 0.112 0.000 1.041 58 V CA -0.376 61.981 62.300 0.095 0.000 1.016 58 V CB 1.148 33.030 31.823 0.098 0.000 0.984 58 V HN 0.632 nan 8.190 nan 0.000 0.478 59 V N 6.224 126.194 119.914 0.092 0.000 2.350 59 V HA 0.317 4.437 4.120 -0.000 0.000 0.285 59 V C -0.139 175.994 176.094 0.065 0.000 1.014 59 V CA -0.492 61.876 62.300 0.113 0.000 0.831 59 V CB 1.865 33.777 31.823 0.148 0.000 1.000 59 V HN 0.617 nan 8.190 nan 0.000 0.433 60 V N 8.455 128.390 119.914 0.034 0.000 2.348 60 V HA 0.304 4.424 4.120 -0.000 0.000 0.270 60 V C -1.556 174.513 176.094 -0.041 0.000 1.037 60 V CA -1.433 60.857 62.300 -0.017 0.000 0.872 60 V CB 1.760 33.543 31.823 -0.068 0.000 1.002 60 V HN 0.744 nan 8.190 nan 0.000 0.464 61 P HA 0.242 nan 4.420 nan 0.000 0.237 61 P C 0.433 177.651 177.300 -0.136 0.000 1.723 61 P CA 0.617 63.672 63.100 -0.075 0.000 0.882 61 P CB 0.524 32.192 31.700 -0.054 0.000 1.810 62 G N -0.078 108.650 108.800 -0.121 0.000 2.818 62 G HA2 0.235 4.195 3.960 -0.000 0.000 0.109 62 G HA3 0.235 4.195 3.960 -0.000 0.000 0.109 62 G C -1.558 173.265 174.900 -0.128 0.000 1.206 62 G CA -0.345 44.698 45.100 -0.096 0.000 1.243 62 G HN 0.232 nan 8.290 nan 0.000 0.609 63 K N -0.091 120.241 120.400 -0.113 0.000 2.469 63 K HA 0.666 4.986 4.320 -0.000 0.000 0.254 63 K C -1.533 174.970 176.600 -0.162 0.000 0.939 63 K CA -0.568 55.612 56.287 -0.178 0.000 0.812 63 K CB 2.640 35.085 32.500 -0.092 0.000 1.301 63 K HN 0.281 nan 8.250 nan 0.000 0.433 64 V N 5.106 124.874 119.914 -0.243 0.000 2.427 64 V HA 0.420 4.540 4.120 -0.000 0.000 0.286 64 V C -0.188 175.911 176.094 0.008 0.000 1.034 64 V CA -0.796 61.444 62.300 -0.099 0.000 0.893 64 V CB 1.128 32.907 31.823 -0.072 0.000 0.982 64 V HN 0.631 nan 8.190 nan 0.000 0.452 65 L N 3.083 124.324 121.223 0.030 0.000 2.330 65 L HA 0.615 4.955 4.340 -0.000 0.000 0.271 65 L C 1.412 178.316 176.870 0.057 0.000 1.013 65 L CA -0.619 54.248 54.840 0.045 0.000 0.816 65 L CB 1.434 43.510 42.059 0.028 0.000 1.287 65 L HN 0.725 nan 8.230 nan 0.000 0.435 66 G N 0.355 109.187 108.800 0.055 0.000 3.234 66 G HA2 0.023 3.983 3.960 -0.000 0.000 0.221 66 G HA3 0.023 3.983 3.960 -0.000 0.000 0.221 66 G C 0.395 175.316 174.900 0.034 0.000 1.229 66 G CA -0.065 45.064 45.100 0.049 0.000 0.909 66 G HN 0.449 nan 8.290 nan 0.000 0.510 67 S N -0.157 115.561 115.700 0.029 0.000 2.584 67 S HA 0.638 5.108 4.470 -0.000 0.000 0.273 67 S C 0.807 175.418 174.600 0.019 0.000 1.311 67 S CA 0.527 58.739 58.200 0.021 0.000 1.034 67 S CB 1.147 64.358 63.200 0.019 0.000 0.939 67 S HN 1.275 nan 8.310 nan 0.000 0.513 68 G N 0.970 109.777 108.800 0.013 0.000 2.728 68 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.294 68 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.294 68 G C -1.139 173.765 174.900 0.007 0.000 1.342 68 G CA -0.565 44.539 45.100 0.007 0.000 0.866 68 G HN 0.922 nan 8.290 nan 0.000 0.534 69 V N 0.188 120.103 119.914 0.001 0.000 2.555 69 V HA 0.721 4.841 4.120 -0.000 0.000 0.302 69 V C -0.036 176.058 176.094 -0.001 0.000 1.038 69 V CA -0.620 61.681 62.300 0.001 0.000 0.887 69 V CB 1.545 33.367 31.823 -0.003 0.000 0.991 69 V HN 1.167 nan 8.190 nan 0.000 0.434 70 L N 4.077 125.304 121.223 0.005 0.000 2.325 70 L HA 0.523 4.863 4.340 -0.000 0.000 0.281 70 L C 0.502 177.374 176.870 0.004 0.000 1.004 70 L CA 0.688 55.532 54.840 0.007 0.000 0.823 70 L CB 1.702 43.773 42.059 0.020 0.000 1.236 70 L HN 0.738 nan 8.230 nan 0.000 0.415 71 Q N 2.561 122.361 119.800 -0.001 0.000 2.511 71 Q HA 0.222 4.562 4.340 -0.000 0.000 0.236 71 Q C -0.160 175.841 176.000 0.001 0.000 0.893 71 Q CA -0.058 55.745 55.803 -0.001 0.000 0.947 71 Q CB 0.486 29.221 28.738 -0.005 0.000 1.110 71 Q HN 0.559 nan 8.270 nan 0.000 0.591 72 K N 2.333 122.734 120.400 0.002 0.000 2.527 72 K HA -0.075 4.245 4.320 -0.000 0.000 0.278 72 K C -0.323 176.283 176.600 0.011 0.000 0.981 72 K CA 0.283 56.574 56.287 0.006 0.000 1.009 72 K CB 0.223 32.728 32.500 0.009 0.000 0.895 72 K HN -0.006 nan 8.250 nan 0.000 0.493 73 D N 3.482 123.888 120.400 0.010 0.000 2.619 73 D HA 0.103 4.743 4.640 -0.000 0.000 0.224 73 D C -0.588 175.722 176.300 0.016 0.000 1.133 73 D CA -0.513 53.493 54.000 0.009 0.000 1.017 73 D CB -0.066 40.736 40.800 0.005 0.000 1.077 73 D HN 0.255 nan 8.370 nan 0.000 0.503 74 V N -0.138 119.791 119.914 0.024 0.000 2.994 74 V HA 0.677 4.797 4.120 -0.000 0.000 0.318 74 V C 0.417 176.537 176.094 0.043 0.000 1.085 74 V CA -0.838 61.483 62.300 0.036 0.000 0.998 74 V CB 1.757 33.609 31.823 0.048 0.000 1.063 74 V HN 0.175 nan 8.190 nan 0.000 0.447 75 T N 2.421 117.007 114.554 0.054 0.000 2.743 75 T HA 0.588 4.938 4.350 -0.000 0.000 0.292 75 T C -0.326 174.435 174.700 0.102 0.000 0.972 75 T CA -0.177 61.961 62.100 0.064 0.000 0.967 75 T CB 1.025 69.930 68.868 0.062 0.000 0.926 75 T HN 0.652 nan 8.240 nan 0.000 0.459 76 V N 3.007 123.001 119.914 0.132 0.000 2.435 76 V HA 0.769 4.889 4.120 -0.000 0.000 0.290 76 V C 0.155 176.427 176.094 0.297 0.000 1.030 76 V CA -0.952 61.472 62.300 0.206 0.000 0.881 76 V CB 1.396 33.376 31.823 0.261 0.000 0.983 76 V HN 1.006 nan 8.190 nan 0.000 0.445 77 A N 4.008 126.979 122.820 0.251 0.000 2.304 77 A HA 0.962 5.282 4.320 -0.000 0.000 0.314 77 A C -0.128 177.533 177.584 0.127 0.000 1.187 77 A CA -0.094 52.097 52.037 0.256 0.000 0.810 77 A CB 1.239 20.364 19.000 0.207 0.000 1.183 77 A HN 1.361 nan 8.150 nan 0.000 0.487 78 A N 1.647 124.479 122.820 0.019 0.000 2.569 78 A HA 0.660 4.980 4.320 -0.000 0.000 0.290 78 A C 0.636 178.083 177.584 -0.229 0.000 1.136 78 A CA -0.181 51.676 52.037 -0.300 0.000 0.710 78 A CB 0.323 18.808 19.000 -0.859 0.000 1.303 78 A HN 1.093 nan 8.150 nan 0.000 0.413 79 V N 0.111 119.895 119.914 -0.216 0.000 2.515 79 V HA 0.053 4.173 4.120 -0.000 0.000 0.250 79 V C 0.629 176.658 176.094 -0.108 0.000 1.058 79 V CA 2.556 64.783 62.300 -0.123 0.000 1.064 79 V CB -0.811 30.950 31.823 -0.103 0.000 0.675 79 V HN 0.939 nan 8.190 nan 0.000 0.461 80 D N -2.834 117.408 120.400 -0.263 0.000 2.742 80 D HA 0.394 5.034 4.640 -0.000 0.000 0.262 80 D C -1.754 174.299 176.300 -0.411 0.000 1.240 80 D CA -0.579 53.337 54.000 -0.141 0.000 0.752 80 D CB 1.188 41.980 40.800 -0.013 0.000 1.290 80 D HN -0.092 nan 8.370 nan 0.000 0.420 81 F N 0.528 120.486 119.950 0.013 0.000 2.576 81 F HA 0.517 5.044 4.527 -0.000 0.000 0.313 81 F C 0.829 176.636 175.800 0.013 0.000 1.078 81 F CA -0.916 57.093 58.000 0.015 0.000 0.921 81 F CB 1.858 40.865 39.000 0.013 0.000 1.232 81 F HN 0.229 nan 8.300 nan 0.000 0.459 82 S N 0.245 116.055 115.700 0.183 0.000 2.600 82 S HA 0.368 4.838 4.470 -0.000 0.000 0.265 82 S C 1.255 175.927 174.600 0.119 0.000 1.325 82 S CA -0.157 58.111 58.200 0.113 0.000 1.002 82 S CB 1.082 64.328 63.200 0.077 0.000 0.921 82 S HN 0.954 nan 8.310 nan 0.000 0.554 83 G N 0.642 109.487 108.800 0.075 0.000 2.440 83 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 83 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 83 G C 1.263 176.189 174.900 0.044 0.000 1.154 83 G CA 1.253 46.384 45.100 0.052 0.000 0.767 83 G HN 0.741 nan 8.290 nan 0.000 0.552 84 T N 1.506 116.088 114.554 0.045 0.000 2.777 84 T HA 0.069 4.419 4.350 -0.000 0.000 0.266 84 T C 2.831 177.560 174.700 0.048 0.000 1.040 84 T CA 1.450 63.573 62.100 0.037 0.000 1.141 84 T CB -0.392 68.496 68.868 0.034 0.000 0.868 84 T HN 0.384 nan 8.240 nan 0.000 0.444 85 A N 1.646 124.515 122.820 0.081 0.000 1.859 85 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 85 A C 2.168 179.806 177.584 0.091 0.000 1.198 85 A CA 2.198 54.303 52.037 0.115 0.000 0.629 85 A CB -0.886 18.229 19.000 0.192 0.000 0.830 85 A HN 0.623 nan 8.150 nan 0.000 0.446 86 E N -1.164 119.081 120.200 0.074 0.000 2.209 86 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 86 E C 1.850 178.404 176.600 -0.076 0.000 0.993 86 E CA 1.624 57.968 56.400 -0.094 0.000 0.819 86 E CB -0.141 29.470 29.700 -0.150 0.000 0.745 86 E HN 0.600 nan 8.360 nan 0.000 0.477 87 T N 0.404 114.944 114.554 -0.024 0.000 2.770 87 T HA -0.059 4.291 4.350 -0.000 0.000 0.258 87 T C 1.621 176.311 174.700 -0.016 0.000 1.039 87 T CA 1.192 63.279 62.100 -0.023 0.000 1.143 87 T CB -0.053 68.811 68.868 -0.007 0.000 0.866 87 T HN 0.152 nan 8.240 nan 0.000 0.428 88 K N 0.758 121.159 120.400 0.001 0.000 2.063 88 K HA -0.037 4.283 4.320 -0.000 0.000 0.208 88 K C 2.206 178.807 176.600 0.002 0.000 1.048 88 K CA 1.269 57.560 56.287 0.006 0.000 0.928 88 K CB -0.392 32.120 32.500 0.019 0.000 0.713 88 K HN 0.327 nan 8.250 nan 0.000 0.442 89 I N 1.465 122.036 120.570 0.002 0.000 2.226 89 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 89 I C 1.448 177.548 176.117 -0.028 0.000 1.100 89 I CA 1.197 62.495 61.300 -0.003 0.000 1.374 89 I CB -0.250 37.754 38.000 0.006 0.000 1.057 89 I HN 0.111 nan 8.210 nan 0.000 0.413 90 D N 0.446 120.814 120.400 -0.053 0.000 2.350 90 D HA -0.141 4.499 4.640 -0.000 0.000 0.216 90 D C 2.131 178.412 176.300 -0.032 0.000 0.968 90 D CA 0.764 54.731 54.000 -0.055 0.000 0.894 90 D CB -0.083 40.673 40.800 -0.073 0.000 0.909 90 D HN 0.482 nan 8.370 nan 0.000 0.520 91 Q N -0.299 119.488 119.800 -0.022 0.000 2.187 91 Q HA -0.030 4.310 4.340 -0.000 0.000 0.199 91 Q C 1.932 177.925 176.000 -0.011 0.000 0.957 91 Q CA 0.941 56.735 55.803 -0.015 0.000 0.857 91 Q CB 0.501 29.234 28.738 -0.010 0.000 0.929 91 Q HN 0.333 nan 8.270 nan 0.000 0.453 92 V N -5.613 114.296 119.914 -0.008 0.000 3.502 92 V HA 0.527 4.647 4.120 -0.000 0.000 0.288 92 V C 0.545 176.638 176.094 -0.003 0.000 1.461 92 V CA 0.371 62.668 62.300 -0.004 0.000 1.029 92 V CB 0.735 32.558 31.823 -0.000 0.000 0.843 92 V HN 0.199 nan 8.190 nan 0.000 0.438 93 G N -0.070 108.726 108.800 -0.007 0.000 2.894 93 G HA2 0.600 4.560 3.960 -0.000 0.000 0.164 93 G HA3 0.600 4.560 3.960 -0.000 0.000 0.164 93 G C -1.550 173.339 174.900 -0.017 0.000 1.180 93 G CA -0.064 45.034 45.100 -0.004 0.000 0.997 93 G HN 0.261 nan 8.290 nan 0.000 0.572 94 E N -0.574 119.616 120.200 -0.016 0.000 2.291 94 E HA 0.568 4.918 4.350 -0.000 0.000 0.276 94 E C -0.852 175.709 176.600 -0.065 0.000 0.896 94 E CA -0.835 55.539 56.400 -0.043 0.000 0.774 94 E CB 2.031 31.716 29.700 -0.026 0.000 1.227 94 E HN 0.722 nan 8.360 nan 0.000 0.413 95 A N 3.319 126.033 122.820 -0.176 0.000 2.289 95 A HA 0.616 4.936 4.320 -0.000 0.000 0.298 95 A C -0.777 176.623 177.584 -0.308 0.000 1.208 95 A CA -0.380 51.427 52.037 -0.383 0.000 0.845 95 A CB 0.856 19.372 19.000 -0.806 0.000 1.125 95 A HN 0.332 nan 8.150 nan 0.000 0.517 96 V N 2.033 121.891 119.914 -0.094 0.000 2.962 96 V HA 0.562 4.681 4.120 -0.000 0.000 0.313 96 V C 0.517 176.738 176.094 0.211 0.000 1.099 96 V CA -0.323 61.993 62.300 0.028 0.000 0.971 96 V CB 2.352 34.212 31.823 0.061 0.000 1.028 96 V HN 1.126 nan 8.190 nan 0.000 0.430 97 S N 3.072 118.855 115.700 0.139 0.000 2.584 97 S HA 0.311 4.781 4.470 -0.000 0.000 0.273 97 S C 0.806 175.446 174.600 0.066 0.000 1.311 97 S CA -0.356 57.941 58.200 0.161 0.000 1.034 97 S CB 1.054 64.305 63.200 0.084 0.000 0.939 97 S HN 0.515 nan 8.310 nan 0.000 0.513 98 L N 2.263 123.500 121.223 0.023 0.000 2.187 98 L HA -0.025 4.315 4.340 -0.000 0.000 0.213 98 L C 2.349 179.107 176.870 -0.187 0.000 1.100 98 L CA 1.800 56.585 54.840 -0.092 0.000 0.765 98 L CB -1.158 40.833 42.059 -0.112 0.000 0.904 98 L HN 0.826 nan 8.230 nan 0.000 0.437 99 E N -1.212 118.918 120.200 -0.117 0.000 2.150 99 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 99 E C 2.194 178.724 176.600 -0.116 0.000 0.985 99 E CA 1.003 57.325 56.400 -0.130 0.000 0.814 99 E CB -0.101 29.555 29.700 -0.074 0.000 0.752 99 E HN 0.582 nan 8.360 nan 0.000 0.466 100 Q N -0.142 119.616 119.800 -0.069 0.000 2.096 100 Q HA 0.046 4.386 4.340 -0.000 0.000 0.197 100 Q C 2.287 178.260 176.000 -0.045 0.000 0.964 100 Q CA 0.970 56.748 55.803 -0.042 0.000 0.838 100 Q CB -0.133 28.600 28.738 -0.009 0.000 0.906 100 Q HN 0.281 nan 8.270 nan 0.000 0.444 101 A N 1.664 124.454 122.820 -0.050 0.000 1.859 101 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 101 A C 2.088 179.620 177.584 -0.086 0.000 1.198 101 A CA 1.495 53.531 52.037 -0.002 0.000 0.629 101 A CB -0.947 18.075 19.000 0.037 0.000 0.830 101 A HN 0.335 nan 8.150 nan 0.000 0.446 102 I N -0.667 119.654 120.570 -0.415 0.000 2.315 102 I HA -0.303 3.867 4.170 -0.000 0.000 0.251 102 I C 2.559 178.584 176.117 -0.154 0.000 1.125 102 I CA 1.951 62.935 61.300 -0.527 0.000 1.392 102 I CB -0.327 37.292 38.000 -0.635 0.000 1.065 102 I HN 0.593 nan 8.210 nan 0.000 0.424 103 E N 1.076 121.220 120.200 -0.094 0.000 2.042 103 E HA -0.147 4.203 4.350 -0.000 0.000 0.189 103 E C 1.676 178.290 176.600 0.023 0.000 0.974 103 E CA 0.739 57.122 56.400 -0.029 0.000 0.806 103 E CB 0.142 29.822 29.700 -0.033 0.000 0.769 103 E HN 0.445 nan 8.360 nan 0.000 0.451 104 N N 1.158 119.880 118.700 0.036 0.000 2.550 104 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 104 N C 0.194 175.766 175.510 0.103 0.000 1.110 104 N CA 0.672 53.758 53.050 0.060 0.000 0.912 104 N CB 0.068 38.589 38.487 0.056 0.000 0.968 104 N HN 0.088 nan 8.380 nan 0.000 0.448 105 N N -0.307 118.487 118.700 0.156 0.000 2.732 105 N HA 0.108 4.848 4.740 -0.000 0.000 0.230 105 N C -2.404 173.325 175.510 0.365 0.000 1.487 105 N CA -1.148 52.039 53.050 0.228 0.000 0.765 105 N CB 0.758 39.399 38.487 0.257 0.000 1.384 105 N HN -0.148 nan 8.380 nan 0.000 0.530 106 P HA -0.043 nan 4.420 nan 0.000 0.228 106 P C 0.158 177.668 177.300 0.350 0.000 1.151 106 P CA 0.995 64.301 63.100 0.342 0.000 0.770 106 P CB 0.560 32.358 31.700 0.162 0.000 0.786 107 E N -0.384 119.937 120.200 0.202 0.000 2.489 107 E HA 0.243 4.593 4.350 -0.000 0.000 0.193 107 E C 1.184 177.743 176.600 -0.069 0.000 1.057 107 E CA 0.245 56.685 56.400 0.067 0.000 0.866 107 E CB -1.000 28.724 29.700 0.040 0.000 0.916 107 E HN 0.170 nan 8.360 nan 0.000 0.500 108 G N 1.899 110.671 108.800 -0.047 0.000 2.290 108 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.270 108 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.270 108 G C 0.021 174.736 174.900 -0.308 0.000 0.891 108 G CA 0.661 45.488 45.100 -0.456 0.000 1.321 108 G HN 0.282 nan 8.290 nan 0.000 0.425 109 S N 0.986 116.618 115.700 -0.113 0.000 2.568 109 S HA 0.705 5.175 4.470 -0.000 0.000 0.302 109 S C 0.345 174.937 174.600 -0.013 0.000 1.082 109 S CA -0.464 57.668 58.200 -0.113 0.000 1.009 109 S CB 1.514 64.695 63.200 -0.033 0.000 1.069 109 S HN 0.926 nan 8.310 nan 0.000 0.500 110 H N -1.476 117.559 119.070 -0.058 0.000 2.692 110 H HA -0.121 4.435 4.556 -0.000 0.000 0.316 110 H C -0.481 174.827 175.328 -0.033 0.000 1.176 110 H CA 0.847 56.875 56.048 -0.034 0.000 1.142 110 H CB -1.725 28.031 29.762 -0.010 0.000 1.475 110 H HN 0.679 nan 8.280 nan 0.000 0.423 111 V N 0.646 120.548 119.914 -0.021 0.000 2.680 111 V HA 0.692 4.812 4.120 -0.000 0.000 0.309 111 V C -0.200 175.868 176.094 -0.042 0.000 1.052 111 V CA -0.973 61.307 62.300 -0.033 0.000 0.908 111 V CB 2.576 34.317 31.823 -0.136 0.000 1.001 111 V HN 0.414 nan 8.190 nan 0.000 0.431 112 R N 4.562 125.059 120.500 -0.005 0.000 2.476 112 R HA 0.685 5.025 4.340 -0.000 0.000 0.305 112 R C -1.737 174.565 176.300 0.004 0.000 0.965 112 R CA -0.350 55.748 56.100 -0.003 0.000 0.867 112 R CB 1.779 32.096 30.300 0.027 0.000 1.176 112 R HN 0.632 nan 8.270 nan 0.000 0.447 113 V N 6.091 125.994 119.914 -0.018 0.000 2.583 113 V HA 0.385 4.505 4.120 -0.000 0.000 0.287 113 V C 0.052 176.146 176.094 -0.001 0.000 1.051 113 V CA -0.262 62.033 62.300 -0.009 0.000 1.010 113 V CB 1.160 32.966 31.823 -0.027 0.000 0.988 113 V HN 0.613 nan 8.190 nan 0.000 0.478 114 I N 5.662 126.241 120.570 0.016 0.000 2.569 114 I HA 0.601 4.771 4.170 -0.000 0.000 0.290 114 I C -0.062 176.067 176.117 0.020 0.000 1.088 114 I CA -0.497 60.819 61.300 0.027 0.000 1.047 114 I CB 2.001 40.043 38.000 0.070 0.000 1.237 114 I HN 0.818 nan 8.210 nan 0.000 0.421 115 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 0.013 0.000 0.921 115 R CB 0.000 30.302 30.300 0.003 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535