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 1qvg_1_N 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 0.917 121.323 120.400 0.009 0.000 2.154 2 K HA 0.542 4.862 4.320 -0.000 0.000 0.264 2 K C 0.810 177.415 176.600 0.009 0.000 1.008 2 K CA -0.292 56.003 56.287 0.013 0.000 0.937 2 K CB 1.142 33.656 32.500 0.023 0.000 1.002 2 K HN 0.260 nan 8.250 nan 0.000 0.469 3 T N 0.197 114.756 114.554 0.008 0.000 3.046 3 T HA -0.031 4.319 4.350 -0.000 0.000 0.242 3 T C 0.575 175.279 174.700 0.007 0.000 1.018 3 T CA 0.133 62.236 62.100 0.006 0.000 1.131 3 T CB -0.008 68.861 68.868 0.003 0.000 0.904 3 T HN 0.423 nan 8.240 nan 0.000 0.459 4 N N 2.669 121.375 118.700 0.011 0.000 2.429 4 N HA 0.054 4.794 4.740 -0.000 0.000 0.271 4 N C -2.131 173.383 175.510 0.007 0.000 1.272 4 N CA -1.494 51.562 53.050 0.010 0.000 0.921 4 N CB 1.515 40.011 38.487 0.014 0.000 1.128 4 N HN 0.064 nan 8.380 nan 0.000 0.481 5 P HA -0.077 nan 4.420 nan 0.000 0.218 5 P C 1.055 178.355 177.300 -0.000 0.000 1.149 5 P CA 1.164 64.265 63.100 0.002 0.000 0.817 5 P CB 0.352 32.053 31.700 0.001 0.000 0.785 6 R N -0.811 119.689 120.500 -0.000 0.000 2.066 6 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 6 R C 2.206 178.502 176.300 -0.008 0.000 1.131 6 R CA 1.121 57.219 56.100 -0.004 0.000 0.955 6 R CB -1.605 28.694 30.300 -0.002 0.000 0.851 6 R HN 0.194 nan 8.270 nan 0.000 0.432 7 L N 1.023 122.246 121.223 -0.001 0.000 2.046 7 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 7 L C 2.428 179.297 176.870 -0.001 0.000 1.077 7 L CA 1.926 56.766 54.840 -0.000 0.000 0.747 7 L CB -0.818 41.253 42.059 0.021 0.000 0.896 7 L HN 0.056 nan 8.230 nan 0.000 0.432 8 S N -1.215 114.487 115.700 0.004 0.000 2.353 8 S HA -0.219 4.251 4.470 -0.000 0.000 0.222 8 S C 2.115 176.712 174.600 -0.005 0.000 1.035 8 S CA 1.800 60.002 58.200 0.003 0.000 1.025 8 S CB -0.501 62.702 63.200 0.005 0.000 0.902 8 S HN 0.681 nan 8.310 nan 0.000 0.440 9 S N 1.564 117.258 115.700 -0.009 0.000 2.356 9 S HA -0.080 4.390 4.470 -0.000 0.000 0.223 9 S C 1.764 176.348 174.600 -0.027 0.000 1.032 9 S CA 1.317 59.507 58.200 -0.016 0.000 1.005 9 S CB -0.735 62.455 63.200 -0.016 0.000 0.867 9 S HN 0.528 nan 8.310 nan 0.000 0.449 10 L N 2.138 123.341 121.223 -0.033 0.000 2.021 10 L HA -0.131 4.208 4.340 -0.000 0.000 0.215 10 L C 1.885 178.723 176.870 -0.053 0.000 1.074 10 L CA 1.731 56.539 54.840 -0.053 0.000 0.760 10 L CB -0.684 41.342 42.059 -0.056 0.000 0.889 10 L HN 0.325 nan 8.230 nan 0.000 0.433 11 I N -0.538 120.012 120.570 -0.033 0.000 2.226 11 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 11 I C 2.589 178.698 176.117 -0.013 0.000 1.100 11 I CA 1.146 62.434 61.300 -0.020 0.000 1.374 11 I CB -0.608 37.389 38.000 -0.005 0.000 1.057 11 I HN 0.428 nan 8.210 nan 0.000 0.413 12 A N 0.517 123.330 122.820 -0.013 0.000 1.902 12 A HA -0.236 4.083 4.320 -0.000 0.000 0.217 12 A C 1.940 179.515 177.584 -0.015 0.000 1.181 12 A CA 2.022 54.054 52.037 -0.008 0.000 0.623 12 A CB -0.534 18.462 19.000 -0.008 0.000 0.818 12 A HN 0.351 nan 8.150 nan 0.000 0.443 13 D N 0.067 120.446 120.400 -0.035 0.000 2.097 13 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 13 D C 1.963 178.225 176.300 -0.063 0.000 0.984 13 D CA 1.006 54.974 54.000 -0.053 0.000 0.826 13 D CB -0.457 40.296 40.800 -0.079 0.000 0.973 13 D HN 0.424 nan 8.370 nan 0.000 0.460 14 L N 0.755 121.934 121.223 -0.072 0.000 2.043 14 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 14 L C 2.376 179.278 176.870 0.054 0.000 1.075 14 L CA 1.443 56.254 54.840 -0.049 0.000 0.752 14 L CB -0.244 41.807 42.059 -0.012 0.000 0.891 14 L HN 0.016 nan 8.230 nan 0.000 0.432 15 K N -0.834 119.590 120.400 0.040 0.000 1.967 15 K HA -0.176 4.144 4.320 -0.000 0.000 0.212 15 K C 2.276 178.910 176.600 0.057 0.000 1.044 15 K CA 1.584 57.904 56.287 0.056 0.000 0.942 15 K CB -0.588 31.932 32.500 0.033 0.000 0.726 15 K HN 0.063 nan 8.250 nan 0.000 0.440 16 S N 0.448 116.166 115.700 0.031 0.000 2.421 16 S HA -0.268 4.202 4.470 -0.000 0.000 0.239 16 S C 1.868 176.496 174.600 0.047 0.000 1.054 16 S CA 1.570 59.787 58.200 0.028 0.000 1.035 16 S CB -0.258 62.948 63.200 0.009 0.000 0.840 16 S HN 0.430 nan 8.310 nan 0.000 0.475 17 A N 0.147 123.005 122.820 0.063 0.000 1.975 17 A HA 0.537 4.857 4.320 -0.000 0.000 0.215 17 A C 2.331 180.040 177.584 0.208 0.000 1.170 17 A CA 1.176 53.284 52.037 0.118 0.000 0.656 17 A CB -0.918 18.124 19.000 0.070 0.000 0.821 17 A HN 0.701 nan 8.150 nan 0.000 0.449 18 A N -0.003 122.940 122.820 0.206 0.000 2.016 18 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 18 A C 2.212 179.849 177.584 0.089 0.000 1.162 18 A CA 1.169 53.309 52.037 0.171 0.000 0.662 18 A CB -0.280 18.814 19.000 0.158 0.000 0.812 18 A HN 0.521 nan 8.150 nan 0.000 0.450 19 R N -0.366 120.178 120.500 0.074 0.000 2.052 19 R HA 0.011 4.351 4.340 -0.000 0.000 0.226 19 R C 2.476 178.802 176.300 0.043 0.000 1.145 19 R CA 1.398 57.526 56.100 0.046 0.000 0.952 19 R CB -0.475 29.847 30.300 0.037 0.000 0.847 19 R HN 0.449 nan 8.270 nan 0.000 0.431 20 S N 0.986 116.715 115.700 0.049 0.000 2.436 20 S HA -0.079 4.391 4.470 -0.000 0.000 0.215 20 S C 1.034 175.663 174.600 0.049 0.000 1.047 20 S CA 0.841 59.067 58.200 0.043 0.000 1.086 20 S CB -0.285 62.941 63.200 0.043 0.000 1.072 20 S HN 0.230 nan 8.310 nan 0.000 0.411 21 S N 0.787 116.529 115.700 0.070 0.000 2.572 21 S HA 0.236 4.705 4.470 -0.000 0.000 0.262 21 S C 1.381 176.013 174.600 0.053 0.000 1.375 21 S CA 0.138 58.383 58.200 0.074 0.000 0.996 21 S CB 0.175 63.449 63.200 0.124 0.000 0.892 21 S HN 0.641 nan 8.310 nan 0.000 0.562 22 G N 0.187 109.004 108.800 0.029 0.000 3.124 22 G HA2 0.338 4.298 3.960 -0.000 0.000 0.212 22 G HA3 0.338 4.298 3.960 -0.000 0.000 0.212 22 G C 0.599 175.479 174.900 -0.034 0.000 1.181 22 G CA -0.060 45.039 45.100 -0.001 0.000 0.803 22 G HN 0.842 nan 8.290 nan 0.000 0.529 23 G N -0.927 107.858 108.800 -0.024 0.000 2.414 23 G HA2 0.430 4.390 3.960 -0.000 0.000 0.236 23 G HA3 0.430 4.390 3.960 -0.000 0.000 0.236 23 G C 0.746 175.566 174.900 -0.133 0.000 1.293 23 G CA 0.362 45.377 45.100 -0.142 0.000 0.869 23 G HN 0.482 nan 8.290 nan 0.000 0.556 24 A N 1.236 123.919 122.820 -0.229 0.000 2.340 24 A HA 0.306 4.626 4.320 -0.000 0.000 0.213 24 A C 2.094 179.567 177.584 -0.184 0.000 1.299 24 A CA 1.008 52.955 52.037 -0.149 0.000 0.994 24 A CB 0.118 19.043 19.000 -0.125 0.000 1.132 24 A HN 1.187 nan 8.150 nan 0.000 0.519 25 V N -3.686 116.001 119.914 -0.379 0.000 2.488 25 V HA -0.135 3.985 4.120 -0.000 0.000 0.246 25 V C 2.100 178.121 176.094 -0.122 0.000 1.046 25 V CA 1.276 63.352 62.300 -0.375 0.000 1.053 25 V CB -1.582 29.810 31.823 -0.717 0.000 0.679 25 V HN 0.668 nan 8.190 nan 0.000 0.458 26 W N 1.675 122.965 121.300 -0.016 0.000 2.358 26 W HA 0.080 4.740 4.660 -0.000 0.000 0.303 26 W C 2.644 179.151 176.519 -0.020 0.000 1.208 26 W CA 0.483 57.817 57.345 -0.017 0.000 1.274 26 W CB -0.626 28.827 29.460 -0.011 0.000 1.138 26 W HN 0.352 nan 8.180 nan 0.000 0.515 27 G N -0.367 108.545 108.800 0.187 0.000 2.484 27 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 27 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 27 G C 0.839 175.776 174.900 0.061 0.000 1.130 27 G CA 1.328 46.488 45.100 0.100 0.000 0.784 27 G HN 0.194 nan 8.290 nan 0.000 0.543 28 D N -0.356 120.070 120.400 0.043 0.000 2.137 28 D HA -0.049 4.591 4.640 -0.000 0.000 0.202 28 D C 2.644 178.964 176.300 0.034 0.000 0.970 28 D CA 0.482 54.492 54.000 0.017 0.000 0.837 28 D CB 0.124 40.912 40.800 -0.021 0.000 0.981 28 D HN 0.093 nan 8.370 nan 0.000 0.475 29 V N 0.743 120.703 119.914 0.077 0.000 2.427 29 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 29 V C 2.478 178.590 176.094 0.029 0.000 1.051 29 V CA 1.628 63.967 62.300 0.065 0.000 1.048 29 V CB -0.803 31.109 31.823 0.148 0.000 0.666 29 V HN 0.276 nan 8.190 nan 0.000 0.456 30 A N -0.123 122.731 122.820 0.057 0.000 1.908 30 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 30 A C 2.171 179.767 177.584 0.020 0.000 1.181 30 A CA 2.072 54.127 52.037 0.030 0.000 0.627 30 A CB -0.501 18.527 19.000 0.046 0.000 0.818 30 A HN 0.630 nan 8.150 nan 0.000 0.445 31 E N -1.164 119.051 120.200 0.026 0.000 2.153 31 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 31 E C 2.268 178.885 176.600 0.028 0.000 0.988 31 E CA 1.174 57.588 56.400 0.025 0.000 0.811 31 E CB -0.101 29.612 29.700 0.021 0.000 0.746 31 E HN 0.456 nan 8.360 nan 0.000 0.466 32 R N 1.313 121.821 120.500 0.013 0.000 2.090 32 R HA -0.034 4.306 4.340 -0.000 0.000 0.228 32 R C 1.944 178.254 176.300 0.016 0.000 1.110 32 R CA 1.108 57.220 56.100 0.020 0.000 0.973 32 R CB -0.547 29.746 30.300 -0.011 0.000 0.869 32 R HN 0.173 nan 8.270 nan 0.000 0.440 33 L N 0.156 121.325 121.223 -0.090 0.000 2.141 33 L HA -0.035 4.305 4.340 -0.000 0.000 0.209 33 L C 2.121 179.089 176.870 0.164 0.000 1.094 33 L CA 1.424 56.156 54.840 -0.180 0.000 0.763 33 L CB -0.430 41.519 42.059 -0.184 0.000 0.908 33 L HN 0.301 nan 8.230 nan 0.000 0.437 34 E N 0.147 120.406 120.200 0.098 0.000 2.268 34 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 34 E C 0.567 177.236 176.600 0.114 0.000 0.995 34 E CA 0.490 56.947 56.400 0.095 0.000 0.836 34 E CB 0.250 29.981 29.700 0.051 0.000 0.763 34 E HN 0.401 nan 8.360 nan 0.000 0.491 35 K N 1.119 121.609 120.400 0.150 0.000 2.180 35 K HA 0.129 4.449 4.320 -0.000 0.000 0.251 35 K C -2.466 174.159 176.600 0.041 0.000 1.014 35 K CA -1.767 54.580 56.287 0.100 0.000 0.913 35 K CB 0.068 32.628 32.500 0.100 0.000 1.008 35 K HN -0.179 nan 8.250 nan 0.000 0.490 36 P HA -0.076 nan 4.420 nan 0.000 0.266 36 P C 0.034 177.086 177.300 -0.414 0.000 1.186 36 P CA 0.436 63.444 63.100 -0.153 0.000 0.767 36 P CB 0.446 32.091 31.700 -0.092 0.000 0.820 37 R N 2.325 122.532 120.500 -0.490 0.000 2.105 37 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 37 R C 2.319 178.380 176.300 -0.399 0.000 1.135 37 R CA 1.791 57.472 56.100 -0.698 0.000 0.967 37 R CB -0.379 29.738 30.300 -0.306 0.000 0.861 37 R HN 0.565 nan 8.270 nan 0.000 0.442 38 R N 0.373 120.748 120.500 -0.209 0.000 2.152 38 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 38 R C 1.711 177.977 176.300 -0.056 0.000 1.117 38 R CA 1.852 57.892 56.100 -0.100 0.000 0.981 38 R CB -0.740 29.521 30.300 -0.065 0.000 0.870 38 R HN 0.187 nan 8.270 nan 0.000 0.451 39 T N -2.495 112.023 114.554 -0.059 0.000 3.088 39 T HA 0.023 4.373 4.350 -0.000 0.000 0.259 39 T C 0.587 175.363 174.700 0.128 0.000 1.122 39 T CA -0.066 62.051 62.100 0.029 0.000 1.095 39 T CB -0.472 68.423 68.868 0.045 0.000 0.930 39 T HN 0.370 nan 8.240 nan 0.000 0.508 40 H N 1.228 120.292 119.070 -0.010 0.000 2.822 40 H HA 0.451 5.007 4.556 -0.000 0.000 0.373 40 H C 0.571 175.890 175.328 -0.016 0.000 1.223 40 H CA -0.492 55.547 56.048 -0.014 0.000 1.436 40 H CB 0.452 30.203 29.762 -0.018 0.000 1.439 40 H HN 0.415 nan 8.280 nan 0.000 0.618 41 A N 1.918 124.792 122.820 0.090 0.000 2.366 41 A HA 0.180 4.500 4.320 -0.000 0.000 0.272 41 A C -0.236 177.360 177.584 0.021 0.000 1.135 41 A CA -0.480 51.576 52.037 0.031 0.000 0.804 41 A CB 0.181 19.177 19.000 -0.007 0.000 1.064 41 A HN 0.789 nan 8.150 nan 0.000 0.499 42 E N 1.981 122.193 120.200 0.021 0.000 2.437 42 E HA 0.415 4.765 4.350 -0.000 0.000 0.238 42 E C -1.402 175.209 176.600 0.019 0.000 0.969 42 E CA -0.376 56.034 56.400 0.016 0.000 0.759 42 E CB 1.659 31.372 29.700 0.022 0.000 1.283 42 E HN 0.393 nan 8.360 nan 0.000 0.416 43 V N 2.495 122.418 119.914 0.015 0.000 2.417 43 V HA 0.310 4.429 4.120 -0.000 0.000 0.291 43 V C 0.170 176.290 176.094 0.043 0.000 1.024 43 V CA -1.145 61.174 62.300 0.031 0.000 0.861 43 V CB 1.437 33.281 31.823 0.034 0.000 0.985 43 V HN 0.542 nan 8.190 nan 0.000 0.436 44 N N 2.998 121.727 118.700 0.048 0.000 2.515 44 N HA 0.413 5.153 4.740 -0.000 0.000 0.279 44 N C 1.255 176.800 175.510 0.058 0.000 1.164 44 N CA -0.529 52.552 53.050 0.051 0.000 0.982 44 N CB 2.165 40.677 38.487 0.042 0.000 1.170 44 N HN 0.531 nan 8.380 nan 0.000 0.474 45 L N 0.929 122.188 121.223 0.059 0.000 2.021 45 L HA -0.225 4.115 4.340 -0.000 0.000 0.215 45 L C 2.424 179.319 176.870 0.042 0.000 1.074 45 L CA 1.818 56.692 54.840 0.057 0.000 0.760 45 L CB -1.038 41.050 42.059 0.048 0.000 0.889 45 L HN 0.698 nan 8.230 nan 0.000 0.433 46 G N -0.294 108.525 108.800 0.031 0.000 2.545 46 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.222 46 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.222 46 G C 1.791 176.697 174.900 0.009 0.000 1.126 46 G CA 1.263 46.371 45.100 0.014 0.000 0.754 46 G HN 0.347 nan 8.290 nan 0.000 0.583 47 R N -0.105 120.423 120.500 0.047 0.000 2.055 47 R HA 0.124 4.464 4.340 -0.000 0.000 0.226 47 R C 2.703 179.072 176.300 0.113 0.000 1.135 47 R CA 0.842 56.999 56.100 0.095 0.000 0.959 47 R CB -0.291 30.098 30.300 0.148 0.000 0.854 47 R HN 0.413 nan 8.270 nan 0.000 0.431 48 I N 1.198 121.830 120.570 0.104 0.000 2.113 48 I HA -0.328 3.842 4.170 -0.000 0.000 0.242 48 I C 2.457 178.613 176.117 0.066 0.000 1.064 48 I CA 1.772 63.135 61.300 0.106 0.000 1.320 48 I CB -0.511 37.545 38.000 0.093 0.000 1.028 48 I HN 0.296 nan 8.210 nan 0.000 0.406 49 E N 1.536 121.752 120.200 0.027 0.000 2.114 49 E HA -0.297 4.053 4.350 -0.000 0.000 0.199 49 E C 2.226 178.791 176.600 -0.058 0.000 1.008 49 E CA 1.745 58.142 56.400 -0.006 0.000 0.810 49 E CB -0.306 29.385 29.700 -0.015 0.000 0.739 49 E HN 0.287 nan 8.360 nan 0.000 0.456 50 R N -1.551 118.867 120.500 -0.137 0.000 2.115 50 R HA -0.126 4.214 4.340 -0.000 0.000 0.230 50 R C 0.969 176.998 176.300 -0.451 0.000 1.111 50 R CA 1.586 57.466 56.100 -0.366 0.000 0.976 50 R CB -0.070 29.861 30.300 -0.616 0.000 0.870 50 R HN 0.366 nan 8.270 nan 0.000 0.445 51 Y N -1.593 118.717 120.300 0.017 0.000 2.563 51 Y HA 0.443 4.993 4.550 -0.000 0.000 0.250 51 Y C 0.408 176.319 175.900 0.018 0.000 1.126 51 Y CA -0.392 57.717 58.100 0.015 0.000 1.231 51 Y CB 0.797 39.265 38.460 0.013 0.000 1.288 51 Y HN 0.048 nan 8.280 nan 0.000 0.537 52 A N 1.371 124.273 122.820 0.135 0.000 2.246 52 A HA 0.738 5.058 4.320 -0.000 0.000 0.291 52 A C -0.283 177.344 177.584 0.071 0.000 1.103 52 A CA -0.394 51.704 52.037 0.101 0.000 0.844 52 A CB 0.599 19.651 19.000 0.086 0.000 1.136 52 A HN 0.353 nan 8.150 nan 0.000 0.500 53 Q N 0.097 119.935 119.800 0.063 0.000 2.295 53 Q HA 0.457 4.797 4.340 -0.000 0.000 0.268 53 Q C -1.255 174.772 176.000 0.045 0.000 1.010 53 Q CA -0.689 55.143 55.803 0.048 0.000 0.856 53 Q CB 1.143 29.911 28.738 0.050 0.000 1.349 53 Q HN 0.688 nan 8.270 nan 0.000 0.412 54 E N 1.704 121.924 120.200 0.033 0.000 2.508 54 E HA -0.153 4.197 4.350 -0.000 0.000 0.266 54 E C -0.357 176.258 176.600 0.026 0.000 1.010 54 E CA 1.141 57.557 56.400 0.027 0.000 0.955 54 E CB 0.228 29.938 29.700 0.017 0.000 0.946 54 E HN 0.715 nan 8.360 nan 0.000 0.454 55 D N 1.096 121.508 120.400 0.020 0.000 3.079 55 D HA -0.208 4.432 4.640 -0.000 0.000 0.214 55 D C -0.312 176.005 176.300 0.028 0.000 1.145 55 D CA 1.315 55.318 54.000 0.006 0.000 0.958 55 D CB -0.640 40.148 40.800 -0.019 0.000 1.117 55 D HN 0.560 nan 8.370 nan 0.000 0.416 56 E N 0.797 121.032 120.200 0.058 0.000 2.325 56 E HA 0.226 4.575 4.350 -0.000 0.000 0.248 56 E C -0.831 175.821 176.600 0.085 0.000 0.912 56 E CA -0.317 56.137 56.400 0.089 0.000 0.782 56 E CB 0.799 30.552 29.700 0.089 0.000 1.264 56 E HN -0.148 nan 8.360 nan 0.000 0.417 57 T N 2.564 117.177 114.554 0.099 0.000 2.831 57 T HA 0.012 4.362 4.350 -0.000 0.000 0.291 57 T C 0.247 175.010 174.700 0.105 0.000 0.981 57 T CA -0.047 62.119 62.100 0.109 0.000 1.174 57 T CB 0.519 69.473 68.868 0.142 0.000 0.929 57 T HN 0.185 nan 8.240 nan 0.000 0.532 58 V N 5.320 125.298 119.914 0.107 0.000 2.432 58 V HA 0.169 4.289 4.120 -0.000 0.000 0.271 58 V C 0.341 176.501 176.094 0.111 0.000 1.046 58 V CA -0.440 61.919 62.300 0.098 0.000 0.945 58 V CB 1.209 33.093 31.823 0.100 0.000 0.992 58 V HN 0.673 nan 8.190 nan 0.000 0.471 59 V N 6.748 126.720 119.914 0.096 0.000 2.311 59 V HA 0.292 4.412 4.120 -0.000 0.000 0.275 59 V C -0.003 176.126 176.094 0.057 0.000 1.022 59 V CA -0.415 61.951 62.300 0.111 0.000 0.830 59 V CB 1.743 33.664 31.823 0.163 0.000 1.012 59 V HN 0.603 nan 8.190 nan 0.000 0.452 60 V N 8.869 128.796 119.914 0.022 0.000 2.318 60 V HA 0.281 4.401 4.120 -0.000 0.000 0.271 60 V C -1.527 174.533 176.094 -0.057 0.000 1.030 60 V CA -1.486 60.800 62.300 -0.024 0.000 0.844 60 V CB 1.712 33.501 31.823 -0.058 0.000 1.015 60 V HN 0.746 nan 8.190 nan 0.000 0.460 61 P HA 0.197 nan 4.420 nan 0.000 0.246 61 P C 0.468 177.680 177.300 -0.147 0.000 1.675 61 P CA 0.779 63.829 63.100 -0.083 0.000 0.908 61 P CB 0.363 32.029 31.700 -0.056 0.000 1.890 62 G N 0.007 108.719 108.800 -0.147 0.000 2.725 62 G HA2 0.183 4.143 3.960 -0.000 0.000 0.098 62 G HA3 0.183 4.143 3.960 -0.000 0.000 0.098 62 G C -1.605 173.204 174.900 -0.152 0.000 1.188 62 G CA -0.395 44.625 45.100 -0.134 0.000 1.237 62 G HN 0.264 nan 8.290 nan 0.000 0.596 63 K N -0.118 120.214 120.400 -0.114 0.000 2.375 63 K HA 0.691 5.011 4.320 -0.000 0.000 0.249 63 K C -1.394 175.132 176.600 -0.125 0.000 0.942 63 K CA -0.584 55.610 56.287 -0.155 0.000 0.806 63 K CB 2.556 35.014 32.500 -0.071 0.000 1.227 63 K HN 0.298 nan 8.250 nan 0.000 0.430 64 V N 4.926 124.742 119.914 -0.163 0.000 2.435 64 V HA 0.426 4.546 4.120 -0.000 0.000 0.290 64 V C -0.154 175.978 176.094 0.064 0.000 1.030 64 V CA -0.850 61.435 62.300 -0.026 0.000 0.881 64 V CB 1.194 33.039 31.823 0.036 0.000 0.983 64 V HN 0.646 nan 8.190 nan 0.000 0.445 65 L N 2.932 124.193 121.223 0.063 0.000 2.334 65 L HA 0.622 4.962 4.340 -0.000 0.000 0.270 65 L C 1.388 178.301 176.870 0.072 0.000 1.018 65 L CA -0.568 54.312 54.840 0.066 0.000 0.811 65 L CB 1.496 43.581 42.059 0.044 0.000 1.271 65 L HN 0.749 nan 8.230 nan 0.000 0.443 66 G N 0.129 108.966 108.800 0.063 0.000 3.262 66 G HA2 0.032 3.992 3.960 -0.000 0.000 0.228 66 G HA3 0.032 3.992 3.960 -0.000 0.000 0.228 66 G C 0.377 175.301 174.900 0.039 0.000 1.197 66 G CA -0.049 45.083 45.100 0.053 0.000 0.819 66 G HN 0.436 nan 8.290 nan 0.000 0.531 67 S N 0.142 115.864 115.700 0.036 0.000 2.545 67 S HA 0.626 5.096 4.470 -0.000 0.000 0.275 67 S C 0.728 175.344 174.600 0.027 0.000 1.299 67 S CA 0.598 58.815 58.200 0.028 0.000 1.048 67 S CB 1.049 64.264 63.200 0.025 0.000 0.938 67 S HN 1.259 nan 8.310 nan 0.000 0.496 68 G N 1.437 110.249 108.800 0.020 0.000 2.655 68 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.680 68 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.680 68 G C -1.257 173.652 174.900 0.014 0.000 1.302 68 G CA -0.660 44.449 45.100 0.016 0.000 0.872 68 G HN 0.878 nan 8.290 nan 0.000 0.540 69 V N 0.089 120.009 119.914 0.008 0.000 2.555 69 V HA 0.770 4.890 4.120 -0.000 0.000 0.302 69 V C 0.014 176.112 176.094 0.007 0.000 1.038 69 V CA -0.697 61.607 62.300 0.007 0.000 0.887 69 V CB 1.571 33.395 31.823 0.001 0.000 0.991 69 V HN 1.173 nan 8.190 nan 0.000 0.434 70 L N 3.579 124.808 121.223 0.010 0.000 2.356 70 L HA 0.520 4.860 4.340 -0.000 0.000 0.277 70 L C 0.508 177.381 176.870 0.006 0.000 0.996 70 L CA 0.645 55.492 54.840 0.012 0.000 0.822 70 L CB 1.810 43.883 42.059 0.023 0.000 1.256 70 L HN 0.739 nan 8.230 nan 0.000 0.413 71 Q N 2.533 122.335 119.800 0.003 0.000 2.471 71 Q HA 0.221 4.561 4.340 -0.000 0.000 0.241 71 Q C -0.182 175.820 176.000 0.003 0.000 0.886 71 Q CA -0.097 55.706 55.803 0.001 0.000 0.953 71 Q CB 0.577 29.313 28.738 -0.003 0.000 1.108 71 Q HN 0.566 nan 8.270 nan 0.000 0.575 72 K N 2.150 122.553 120.400 0.006 0.000 2.469 72 K HA -0.055 4.265 4.320 -0.000 0.000 0.274 72 K C -0.241 176.367 176.600 0.013 0.000 0.983 72 K CA 0.306 56.600 56.287 0.010 0.000 0.974 72 K CB 0.256 32.765 32.500 0.016 0.000 0.913 72 K HN -0.038 nan 8.250 nan 0.000 0.493 73 D N 2.845 123.252 120.400 0.012 0.000 2.741 73 D HA 0.097 4.737 4.640 -0.000 0.000 0.233 73 D C -0.491 175.820 176.300 0.019 0.000 1.160 73 D CA -0.562 53.444 54.000 0.011 0.000 1.003 73 D CB -0.103 40.700 40.800 0.006 0.000 1.064 73 D HN 0.282 nan 8.370 nan 0.000 0.503 74 V N -0.561 119.369 119.914 0.028 0.000 2.966 74 V HA 0.673 4.793 4.120 -0.000 0.000 0.317 74 V C 0.408 176.530 176.094 0.046 0.000 1.070 74 V CA -0.719 61.605 62.300 0.040 0.000 1.008 74 V CB 1.639 33.494 31.823 0.053 0.000 1.070 74 V HN 0.176 nan 8.190 nan 0.000 0.457 75 T N 2.525 117.114 114.554 0.059 0.000 2.743 75 T HA 0.592 4.942 4.350 -0.000 0.000 0.292 75 T C -0.309 174.454 174.700 0.106 0.000 0.972 75 T CA -0.194 61.948 62.100 0.069 0.000 0.967 75 T CB 1.031 69.939 68.868 0.067 0.000 0.926 75 T HN 0.663 nan 8.240 nan 0.000 0.459 76 V N 2.820 122.816 119.914 0.136 0.000 2.435 76 V HA 0.786 4.906 4.120 -0.000 0.000 0.290 76 V C 0.047 176.321 176.094 0.300 0.000 1.030 76 V CA -0.910 61.517 62.300 0.212 0.000 0.881 76 V CB 1.501 33.485 31.823 0.268 0.000 0.983 76 V HN 1.020 nan 8.190 nan 0.000 0.445 77 A N 3.931 126.891 122.820 0.233 0.000 2.340 77 A HA 0.937 5.257 4.320 -0.000 0.000 0.297 77 A C -0.151 177.451 177.584 0.031 0.000 1.195 77 A CA -0.036 52.123 52.037 0.202 0.000 0.769 77 A CB 1.176 20.272 19.000 0.160 0.000 1.163 77 A HN 1.259 nan 8.150 nan 0.000 0.472 78 A N 1.579 124.287 122.820 -0.187 0.000 2.443 78 A HA 0.737 5.057 4.320 -0.000 0.000 0.278 78 A C 0.688 178.067 177.584 -0.340 0.000 1.252 78 A CA -0.132 51.654 52.037 -0.419 0.000 0.816 78 A CB 0.281 18.753 19.000 -0.882 0.000 1.369 78 A HN 1.017 nan 8.150 nan 0.000 0.446 79 V N -0.057 119.679 119.914 -0.296 0.000 2.649 79 V HA 0.112 4.232 4.120 -0.000 0.000 0.248 79 V C 0.428 176.419 176.094 -0.173 0.000 1.054 79 V CA 2.297 64.488 62.300 -0.183 0.000 1.073 79 V CB -0.554 31.180 31.823 -0.147 0.000 0.699 79 V HN 0.902 nan 8.190 nan 0.000 0.463 80 D N -2.218 118.001 120.400 -0.302 0.000 2.685 80 D HA 0.419 5.059 4.640 -0.000 0.000 0.236 80 D C -1.697 174.405 176.300 -0.330 0.000 1.233 80 D CA -0.509 53.381 54.000 -0.183 0.000 0.760 80 D CB 1.450 42.229 40.800 -0.035 0.000 1.410 80 D HN -0.065 nan 8.370 nan 0.000 0.439 81 F N 0.762 120.718 119.950 0.009 0.000 2.551 81 F HA 0.505 5.032 4.527 -0.000 0.000 0.316 81 F C 0.950 176.757 175.800 0.011 0.000 1.089 81 F CA -0.983 57.024 58.000 0.012 0.000 0.915 81 F CB 1.778 40.784 39.000 0.011 0.000 1.186 81 F HN 0.219 nan 8.300 nan 0.000 0.456 82 S N 0.330 116.149 115.700 0.197 0.000 2.589 82 S HA 0.296 4.766 4.470 -0.000 0.000 0.265 82 S C 1.316 175.985 174.600 0.115 0.000 1.342 82 S CA -0.186 58.085 58.200 0.119 0.000 1.005 82 S CB 0.966 64.216 63.200 0.083 0.000 0.909 82 S HN 0.966 nan 8.310 nan 0.000 0.555 83 G N 0.466 109.309 108.800 0.071 0.000 2.432 83 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.219 83 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.219 83 G C 1.210 176.130 174.900 0.033 0.000 1.135 83 G CA 1.117 46.244 45.100 0.045 0.000 0.767 83 G HN 0.748 nan 8.290 nan 0.000 0.550 84 T N 1.308 115.886 114.554 0.040 0.000 2.904 84 T HA 0.139 4.489 4.350 -0.000 0.000 0.267 84 T C 2.802 177.524 174.700 0.037 0.000 1.059 84 T CA 1.203 63.321 62.100 0.031 0.000 1.137 84 T CB -0.203 68.684 68.868 0.032 0.000 0.879 84 T HN 0.365 nan 8.240 nan 0.000 0.467 85 A N 1.564 124.427 122.820 0.071 0.000 1.873 85 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 85 A C 2.180 179.789 177.584 0.041 0.000 1.186 85 A CA 1.814 53.911 52.037 0.100 0.000 0.616 85 A CB -0.628 18.491 19.000 0.197 0.000 0.823 85 A HN 0.571 nan 8.150 nan 0.000 0.442 86 E N -0.978 119.214 120.200 -0.013 0.000 2.153 86 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 86 E C 1.864 178.385 176.600 -0.130 0.000 0.988 86 E CA 1.546 57.824 56.400 -0.203 0.000 0.811 86 E CB -0.094 29.465 29.700 -0.235 0.000 0.746 86 E HN 0.547 nan 8.360 nan 0.000 0.466 87 T N 0.456 114.974 114.554 -0.059 0.000 2.770 87 T HA -0.046 4.304 4.350 -0.000 0.000 0.263 87 T C 1.613 176.292 174.700 -0.034 0.000 1.039 87 T CA 0.996 63.069 62.100 -0.044 0.000 1.142 87 T CB -0.010 68.845 68.868 -0.021 0.000 0.868 87 T HN 0.125 nan 8.240 nan 0.000 0.435 88 K N 0.511 120.901 120.400 -0.017 0.000 2.211 88 K HA 0.073 4.393 4.320 -0.000 0.000 0.203 88 K C 2.070 178.662 176.600 -0.013 0.000 1.050 88 K CA 0.925 57.208 56.287 -0.007 0.000 0.945 88 K CB -0.176 32.330 32.500 0.010 0.000 0.732 88 K HN 0.365 nan 8.250 nan 0.000 0.451 89 I N 1.051 121.604 120.570 -0.028 0.000 2.339 89 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 89 I C 1.415 177.501 176.117 -0.051 0.000 1.096 89 I CA 0.910 62.190 61.300 -0.032 0.000 1.408 89 I CB -0.104 37.869 38.000 -0.045 0.000 1.092 89 I HN 0.027 nan 8.210 nan 0.000 0.423 90 D N 0.823 121.175 120.400 -0.080 0.000 2.351 90 D HA -0.162 4.478 4.640 -0.000 0.000 0.216 90 D C 2.080 178.354 176.300 -0.043 0.000 0.968 90 D CA 0.868 54.825 54.000 -0.071 0.000 0.899 90 D CB -0.065 40.683 40.800 -0.088 0.000 0.907 90 D HN 0.506 nan 8.370 nan 0.000 0.514 91 Q N -0.222 119.558 119.800 -0.033 0.000 2.137 91 Q HA -0.050 4.290 4.340 -0.000 0.000 0.198 91 Q C 2.106 178.096 176.000 -0.015 0.000 0.960 91 Q CA 1.063 56.853 55.803 -0.021 0.000 0.847 91 Q CB 0.402 29.131 28.738 -0.016 0.000 0.915 91 Q HN 0.323 nan 8.270 nan 0.000 0.448 92 V N -5.256 114.651 119.914 -0.013 0.000 3.556 92 V HA 0.514 4.634 4.120 -0.000 0.000 0.287 92 V C 0.589 176.680 176.094 -0.005 0.000 1.422 92 V CA 0.427 62.723 62.300 -0.007 0.000 1.038 92 V CB 0.707 32.529 31.823 -0.002 0.000 0.850 92 V HN 0.239 nan 8.190 nan 0.000 0.437 93 G N 0.002 108.796 108.800 -0.010 0.000 3.008 93 G HA2 0.566 4.526 3.960 -0.000 0.000 0.148 93 G HA3 0.566 4.526 3.960 -0.000 0.000 0.148 93 G C -1.420 173.468 174.900 -0.020 0.000 1.184 93 G CA 0.083 45.179 45.100 -0.006 0.000 1.087 93 G HN 0.284 nan 8.290 nan 0.000 0.602 94 E N -0.477 119.711 120.200 -0.020 0.000 2.311 94 E HA 0.557 4.907 4.350 -0.000 0.000 0.281 94 E C -1.019 175.540 176.600 -0.068 0.000 0.905 94 E CA -0.830 55.543 56.400 -0.045 0.000 0.778 94 E CB 1.964 31.651 29.700 -0.022 0.000 1.240 94 E HN 0.717 nan 8.360 nan 0.000 0.410 95 A N 3.623 126.331 122.820 -0.187 0.000 2.269 95 A HA 0.575 4.895 4.320 -0.000 0.000 0.302 95 A C -0.729 176.692 177.584 -0.272 0.000 1.266 95 A CA -0.379 51.416 52.037 -0.404 0.000 0.894 95 A CB 0.677 19.144 19.000 -0.888 0.000 1.147 95 A HN 0.308 nan 8.150 nan 0.000 0.537 96 V N 2.400 122.336 119.914 0.037 0.000 2.769 96 V HA 0.540 4.660 4.120 -0.000 0.000 0.312 96 V C 0.697 176.966 176.094 0.292 0.000 1.061 96 V CA -0.392 61.980 62.300 0.119 0.000 0.931 96 V CB 2.108 33.986 31.823 0.090 0.000 1.010 96 V HN 1.072 nan 8.190 nan 0.000 0.433 97 S N 3.354 119.162 115.700 0.180 0.000 2.576 97 S HA 0.232 4.702 4.470 -0.000 0.000 0.276 97 S C 0.825 175.449 174.600 0.040 0.000 1.339 97 S CA -0.280 58.010 58.200 0.150 0.000 1.039 97 S CB 0.852 64.099 63.200 0.079 0.000 0.902 97 S HN 0.533 nan 8.310 nan 0.000 0.516 98 L N 2.669 123.878 121.223 -0.024 0.000 2.191 98 L HA 0.059 4.399 4.340 -0.000 0.000 0.212 98 L C 2.323 179.064 176.870 -0.215 0.000 1.103 98 L CA 1.751 56.509 54.840 -0.135 0.000 0.769 98 L CB -1.088 40.880 42.059 -0.151 0.000 0.908 98 L HN 0.817 nan 8.230 nan 0.000 0.438 99 E N -1.222 118.895 120.200 -0.138 0.000 2.204 99 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 99 E C 2.163 178.684 176.600 -0.131 0.000 0.989 99 E CA 0.858 57.171 56.400 -0.145 0.000 0.824 99 E CB -0.069 29.580 29.700 -0.085 0.000 0.756 99 E HN 0.569 nan 8.360 nan 0.000 0.477 100 Q N -0.189 119.560 119.800 -0.085 0.000 2.123 100 Q HA 0.060 4.400 4.340 -0.000 0.000 0.196 100 Q C 2.291 178.249 176.000 -0.070 0.000 0.958 100 Q CA 0.966 56.736 55.803 -0.055 0.000 0.841 100 Q CB -0.112 28.618 28.738 -0.014 0.000 0.915 100 Q HN 0.287 nan 8.270 nan 0.000 0.455 101 A N 1.444 124.211 122.820 -0.089 0.000 1.892 101 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 101 A C 2.062 179.543 177.584 -0.171 0.000 1.188 101 A CA 1.319 53.316 52.037 -0.067 0.000 0.631 101 A CB -0.821 18.146 19.000 -0.056 0.000 0.822 101 A HN 0.324 nan 8.150 nan 0.000 0.447 102 I N -0.779 119.515 120.570 -0.461 0.000 2.335 102 I HA -0.269 3.901 4.170 -0.000 0.000 0.251 102 I C 2.585 178.593 176.117 -0.181 0.000 1.129 102 I CA 1.942 62.911 61.300 -0.553 0.000 1.402 102 I CB -0.238 37.401 38.000 -0.603 0.000 1.069 102 I HN 0.597 nan 8.210 nan 0.000 0.424 103 E N 0.808 120.940 120.200 -0.114 0.000 2.122 103 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 103 E C 1.741 178.345 176.600 0.006 0.000 0.977 103 E CA 0.611 56.986 56.400 -0.041 0.000 0.820 103 E CB 0.183 29.859 29.700 -0.041 0.000 0.770 103 E HN 0.434 nan 8.360 nan 0.000 0.462 104 N N 1.031 119.741 118.700 0.017 0.000 2.409 104 N HA -0.099 4.641 4.740 -0.000 0.000 0.179 104 N C 0.242 175.804 175.510 0.086 0.000 1.032 104 N CA 0.720 53.796 53.050 0.045 0.000 0.898 104 N CB 0.073 38.586 38.487 0.043 0.000 0.971 104 N HN 0.080 nan 8.380 nan 0.000 0.441 105 N N 0.082 118.863 118.700 0.135 0.000 2.716 105 N HA 0.159 4.899 4.740 -0.000 0.000 0.245 105 N C -2.347 173.374 175.510 0.352 0.000 1.495 105 N CA -1.447 51.734 53.050 0.218 0.000 0.759 105 N CB 1.041 39.684 38.487 0.258 0.000 1.261 105 N HN -0.151 nan 8.380 nan 0.000 0.515 106 P HA -0.050 nan 4.420 nan 0.000 0.222 106 P C 0.269 177.794 177.300 0.376 0.000 1.147 106 P CA 0.957 64.260 63.100 0.340 0.000 0.790 106 P CB 0.566 32.363 31.700 0.162 0.000 0.780 107 E N -0.180 120.150 120.200 0.217 0.000 2.511 107 E HA 0.189 4.539 4.350 -0.000 0.000 0.196 107 E C 1.275 177.845 176.600 -0.051 0.000 1.066 107 E CA 0.410 56.859 56.400 0.082 0.000 0.871 107 E CB -1.231 28.503 29.700 0.057 0.000 0.863 107 E HN 0.205 nan 8.360 nan 0.000 0.520 108 G N 1.600 110.371 108.800 -0.049 0.000 2.395 108 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.292 108 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.292 108 G C -0.047 174.664 174.900 -0.316 0.000 0.953 108 G CA 0.634 45.406 45.100 -0.546 0.000 1.207 108 G HN 0.281 nan 8.290 nan 0.000 0.503 109 S N 0.344 115.987 115.700 -0.096 0.000 2.578 109 S HA 0.685 5.155 4.470 -0.000 0.000 0.301 109 S C 0.255 174.876 174.600 0.034 0.000 1.091 109 S CA -0.606 57.553 58.200 -0.069 0.000 1.032 109 S CB 1.403 64.625 63.200 0.037 0.000 1.064 109 S HN 0.753 nan 8.310 nan 0.000 0.508 110 H N -1.070 117.972 119.070 -0.048 0.000 2.591 110 H HA -0.115 4.441 4.556 -0.000 0.000 0.325 110 H C -0.654 174.663 175.328 -0.018 0.000 1.096 110 H CA 0.829 56.863 56.048 -0.024 0.000 1.108 110 H CB -1.427 28.334 29.762 -0.001 0.000 1.590 110 H HN 0.677 nan 8.280 nan 0.000 0.399 111 V N 1.408 121.320 119.914 -0.004 0.000 2.841 111 V HA 0.662 4.782 4.120 -0.000 0.000 0.310 111 V C -0.533 175.543 176.094 -0.029 0.000 1.090 111 V CA -0.997 61.297 62.300 -0.010 0.000 0.930 111 V CB 2.628 34.395 31.823 -0.094 0.000 1.014 111 V HN 0.466 nan 8.190 nan 0.000 0.425 112 R N 4.741 125.246 120.500 0.007 0.000 2.439 112 R HA 0.701 5.041 4.340 -0.000 0.000 0.310 112 R C -1.710 174.592 176.300 0.003 0.000 0.955 112 R CA -0.345 55.756 56.100 0.000 0.000 0.853 112 R CB 1.738 32.056 30.300 0.029 0.000 1.171 112 R HN 0.636 nan 8.270 nan 0.000 0.449 113 V N 6.417 126.317 119.914 -0.024 0.000 2.488 113 V HA 0.358 4.478 4.120 -0.000 0.000 0.277 113 V C 0.017 176.099 176.094 -0.021 0.000 1.046 113 V CA -0.261 62.028 62.300 -0.018 0.000 0.986 113 V CB 1.007 32.809 31.823 -0.036 0.000 0.989 113 V HN 0.608 nan 8.190 nan 0.000 0.475 114 I N 6.311 126.881 120.570 -0.001 0.000 2.533 114 I HA 0.633 4.803 4.170 -0.000 0.000 0.290 114 I C -0.003 176.114 176.117 -0.001 0.000 1.056 114 I CA -0.488 60.811 61.300 -0.002 0.000 1.057 114 I CB 1.942 39.967 38.000 0.043 0.000 1.240 114 I HN 0.802 nan 8.210 nan 0.000 0.423 115 R N 0.000 120.493 120.500 -0.012 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 115 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535