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 1k73_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 0.004 0.000 1.107 1 S CB 0.000 63.201 63.200 0.001 0.000 0.593 2 K N 1.042 121.447 120.400 0.009 0.000 2.202 2 K HA 0.513 4.833 4.320 -0.000 0.000 0.264 2 K C 0.760 177.364 176.600 0.006 0.000 1.010 2 K CA -0.157 56.137 56.287 0.011 0.000 0.940 2 K CB 1.121 33.633 32.500 0.022 0.000 0.983 2 K HN 0.228 nan 8.250 nan 0.000 0.475 3 T N 0.175 114.732 114.554 0.004 0.000 3.038 3 T HA -0.025 4.325 4.350 -0.000 0.000 0.244 3 T C 0.474 175.177 174.700 0.005 0.000 1.016 3 T CA 0.073 62.175 62.100 0.003 0.000 1.098 3 T CB 0.043 68.911 68.868 -0.001 0.000 0.954 3 T HN 0.428 nan 8.240 nan 0.000 0.469 4 N N 2.568 121.273 118.700 0.007 0.000 2.438 4 N HA 0.080 4.820 4.740 -0.000 0.000 0.267 4 N C -2.147 173.367 175.510 0.008 0.000 1.222 4 N CA -1.525 51.530 53.050 0.009 0.000 0.930 4 N CB 1.621 40.115 38.487 0.013 0.000 1.083 4 N HN 0.068 nan 8.380 nan 0.000 0.476 5 P HA -0.048 nan 4.420 nan 0.000 0.220 5 P C 1.020 178.321 177.300 0.002 0.000 1.148 5 P CA 1.093 64.195 63.100 0.003 0.000 0.803 5 P CB 0.377 32.078 31.700 0.002 0.000 0.782 6 R N -0.798 119.704 120.500 0.003 0.000 2.062 6 R HA -0.048 4.292 4.340 -0.000 0.000 0.229 6 R C 2.192 178.491 176.300 -0.001 0.000 1.128 6 R CA 1.013 57.113 56.100 0.000 0.000 0.960 6 R CB -1.558 28.743 30.300 0.003 0.000 0.855 6 R HN 0.189 nan 8.270 nan 0.000 0.432 7 L N 1.062 122.289 121.223 0.007 0.000 2.079 7 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 7 L C 2.405 179.280 176.870 0.008 0.000 1.081 7 L CA 1.788 56.635 54.840 0.012 0.000 0.752 7 L CB -0.653 41.425 42.059 0.032 0.000 0.896 7 L HN 0.040 nan 8.230 nan 0.000 0.433 8 S N -1.267 114.438 115.700 0.008 0.000 2.353 8 S HA -0.200 4.270 4.470 -0.000 0.000 0.222 8 S C 2.091 176.689 174.600 -0.003 0.000 1.035 8 S CA 1.708 59.912 58.200 0.006 0.000 1.025 8 S CB -0.414 62.789 63.200 0.006 0.000 0.902 8 S HN 0.680 nan 8.310 nan 0.000 0.440 9 S N 1.549 117.244 115.700 -0.008 0.000 2.368 9 S HA -0.065 4.405 4.470 -0.000 0.000 0.225 9 S C 1.739 176.322 174.600 -0.027 0.000 1.030 9 S CA 1.239 59.429 58.200 -0.016 0.000 0.999 9 S CB -0.620 62.571 63.200 -0.016 0.000 0.844 9 S HN 0.494 nan 8.310 nan 0.000 0.459 10 L N 2.210 123.414 121.223 -0.031 0.000 2.012 10 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 10 L C 1.904 178.743 176.870 -0.052 0.000 1.073 10 L CA 1.633 56.443 54.840 -0.051 0.000 0.748 10 L CB -0.735 41.295 42.059 -0.048 0.000 0.891 10 L HN 0.289 nan 8.230 nan 0.000 0.431 11 I N -0.285 120.267 120.570 -0.030 0.000 2.163 11 I HA -0.343 3.827 4.170 -0.000 0.000 0.243 11 I C 2.584 178.691 176.117 -0.016 0.000 1.085 11 I CA 1.398 62.686 61.300 -0.019 0.000 1.347 11 I CB -0.631 37.368 38.000 -0.002 0.000 1.044 11 I HN 0.422 nan 8.210 nan 0.000 0.408 12 A N 0.223 123.033 122.820 -0.016 0.000 1.933 12 A HA -0.224 4.095 4.320 -0.000 0.000 0.218 12 A C 1.926 179.496 177.584 -0.023 0.000 1.175 12 A CA 1.953 53.983 52.037 -0.012 0.000 0.628 12 A CB -0.508 18.486 19.000 -0.010 0.000 0.814 12 A HN 0.368 nan 8.150 nan 0.000 0.444 13 D N 0.026 120.401 120.400 -0.043 0.000 2.144 13 D HA -0.076 4.564 4.640 -0.000 0.000 0.200 13 D C 1.922 178.169 176.300 -0.088 0.000 0.978 13 D CA 0.839 54.799 54.000 -0.067 0.000 0.833 13 D CB -0.328 40.418 40.800 -0.090 0.000 0.961 13 D HN 0.439 nan 8.370 nan 0.000 0.470 14 L N 0.646 121.815 121.223 -0.090 0.000 2.083 14 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 14 L C 2.374 179.264 176.870 0.033 0.000 1.083 14 L CA 1.208 56.003 54.840 -0.075 0.000 0.752 14 L CB -0.154 41.889 42.059 -0.026 0.000 0.899 14 L HN -0.026 nan 8.230 nan 0.000 0.433 15 K N -0.912 119.504 120.400 0.025 0.000 2.001 15 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 15 K C 2.358 178.984 176.600 0.044 0.000 1.048 15 K CA 1.457 57.771 56.287 0.045 0.000 0.932 15 K CB -0.322 32.194 32.500 0.026 0.000 0.715 15 K HN 0.037 nan 8.250 nan 0.000 0.437 16 S N 0.401 116.111 115.700 0.018 0.000 2.402 16 S HA -0.197 4.273 4.470 -0.000 0.000 0.233 16 S C 1.874 176.495 174.600 0.035 0.000 1.030 16 S CA 1.386 59.596 58.200 0.017 0.000 1.003 16 S CB -0.162 63.037 63.200 -0.002 0.000 0.813 16 S HN 0.417 nan 8.310 nan 0.000 0.477 17 A N 0.457 123.303 122.820 0.043 0.000 1.935 17 A HA 0.451 4.771 4.320 -0.000 0.000 0.214 17 A C 2.306 180.009 177.584 0.199 0.000 1.178 17 A CA 1.243 53.339 52.037 0.099 0.000 0.640 17 A CB -0.965 18.050 19.000 0.025 0.000 0.825 17 A HN 0.617 nan 8.150 nan 0.000 0.447 18 A N -0.172 122.774 122.820 0.210 0.000 2.014 18 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 18 A C 2.201 179.842 177.584 0.095 0.000 1.163 18 A CA 1.266 53.412 52.037 0.181 0.000 0.652 18 A CB -0.289 18.811 19.000 0.168 0.000 0.808 18 A HN 0.541 nan 8.150 nan 0.000 0.449 19 R N -0.592 119.954 120.500 0.076 0.000 2.052 19 R HA 0.023 4.363 4.340 -0.000 0.000 0.224 19 R C 2.535 178.861 176.300 0.044 0.000 1.149 19 R CA 1.385 57.513 56.100 0.047 0.000 0.962 19 R CB -0.464 29.858 30.300 0.036 0.000 0.856 19 R HN 0.438 nan 8.270 nan 0.000 0.433 20 S N 0.858 116.586 115.700 0.047 0.000 2.361 20 S HA -0.068 4.402 4.470 -0.000 0.000 0.214 20 S C 1.096 175.725 174.600 0.048 0.000 1.034 20 S CA 0.968 59.193 58.200 0.041 0.000 1.025 20 S CB -0.187 63.036 63.200 0.038 0.000 0.996 20 S HN 0.202 nan 8.310 nan 0.000 0.422 21 S N 0.445 116.187 115.700 0.070 0.000 2.606 21 S HA 0.347 4.817 4.470 -0.000 0.000 0.257 21 S C 1.472 176.108 174.600 0.060 0.000 1.327 21 S CA -0.024 58.221 58.200 0.075 0.000 0.984 21 S CB 0.454 63.727 63.200 0.120 0.000 0.941 21 S HN 0.563 nan 8.310 nan 0.000 0.576 22 G N 0.015 108.838 108.800 0.039 0.000 2.848 22 G HA2 0.302 4.261 3.960 -0.000 0.000 0.208 22 G HA3 0.302 4.261 3.960 -0.000 0.000 0.208 22 G C 0.655 175.545 174.900 -0.016 0.000 1.152 22 G CA 0.008 45.114 45.100 0.009 0.000 0.789 22 G HN 0.830 nan 8.290 nan 0.000 0.531 23 G N -0.923 107.877 108.800 0.001 0.000 2.474 23 G HA2 0.404 4.364 3.960 -0.000 0.000 0.233 23 G HA3 0.404 4.364 3.960 -0.000 0.000 0.233 23 G C 0.801 175.644 174.900 -0.096 0.000 1.278 23 G CA 0.380 45.420 45.100 -0.100 0.000 0.861 23 G HN 0.552 nan 8.290 nan 0.000 0.567 24 A N 0.869 123.573 122.820 -0.193 0.000 2.141 24 A HA 0.296 4.616 4.320 -0.000 0.000 0.196 24 A C 2.225 179.716 177.584 -0.156 0.000 1.502 24 A CA 1.149 53.111 52.037 -0.125 0.000 1.075 24 A CB -0.124 18.807 19.000 -0.115 0.000 1.217 24 A HN 1.252 nan 8.150 nan 0.000 0.477 25 V N -2.941 116.776 119.914 -0.329 0.000 2.307 25 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 25 V C 2.177 178.213 176.094 -0.096 0.000 1.045 25 V CA 1.651 63.752 62.300 -0.332 0.000 1.024 25 V CB -1.813 29.617 31.823 -0.654 0.000 0.651 25 V HN 0.676 nan 8.190 nan 0.000 0.449 26 W N 1.547 122.837 121.300 -0.017 0.000 2.318 26 W HA -0.061 4.599 4.660 -0.000 0.000 0.313 26 W C 2.733 179.240 176.519 -0.022 0.000 1.221 26 W CA 0.691 58.025 57.345 -0.018 0.000 1.266 26 W CB -0.875 28.578 29.460 -0.011 0.000 1.150 26 W HN 0.379 nan 8.180 nan 0.000 0.496 27 G N -0.161 108.760 108.800 0.201 0.000 2.422 27 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 27 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 27 G C 0.875 175.813 174.900 0.063 0.000 1.146 27 G CA 1.551 46.713 45.100 0.103 0.000 0.769 27 G HN 0.192 nan 8.290 nan 0.000 0.547 28 D N -0.292 120.132 120.400 0.040 0.000 2.117 28 D HA -0.085 4.555 4.640 -0.000 0.000 0.197 28 D C 2.675 178.989 176.300 0.025 0.000 0.987 28 D CA 0.722 54.730 54.000 0.013 0.000 0.829 28 D CB -0.014 40.773 40.800 -0.022 0.000 0.961 28 D HN 0.139 nan 8.370 nan 0.000 0.460 29 V N 0.442 120.398 119.914 0.070 0.000 2.427 29 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 29 V C 2.370 178.476 176.094 0.020 0.000 1.051 29 V CA 1.574 63.911 62.300 0.061 0.000 1.048 29 V CB -0.646 31.278 31.823 0.168 0.000 0.666 29 V HN 0.261 nan 8.190 nan 0.000 0.456 30 A N -0.217 122.633 122.820 0.051 0.000 1.902 30 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 30 A C 2.173 179.760 177.584 0.005 0.000 1.181 30 A CA 1.804 53.854 52.037 0.023 0.000 0.623 30 A CB -0.411 18.615 19.000 0.044 0.000 0.818 30 A HN 0.605 nan 8.150 nan 0.000 0.443 31 E N -1.054 119.152 120.200 0.010 0.000 2.150 31 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 31 E C 2.236 178.835 176.600 -0.001 0.000 0.985 31 E CA 1.031 57.436 56.400 0.008 0.000 0.814 31 E CB -0.072 29.634 29.700 0.010 0.000 0.752 31 E HN 0.423 nan 8.360 nan 0.000 0.466 32 R N 1.229 121.711 120.500 -0.030 0.000 2.115 32 R HA -0.026 4.314 4.340 -0.000 0.000 0.226 32 R C 1.830 178.041 176.300 -0.148 0.000 1.100 32 R CA 1.038 57.105 56.100 -0.056 0.000 0.980 32 R CB -0.441 29.813 30.300 -0.077 0.000 0.875 32 R HN 0.181 nan 8.270 nan 0.000 0.445 33 L N 0.013 121.114 121.223 -0.203 0.000 2.217 33 L HA 0.021 4.361 4.340 -0.000 0.000 0.211 33 L C 1.945 178.862 176.870 0.078 0.000 1.107 33 L CA 1.146 55.798 54.840 -0.313 0.000 0.783 33 L CB -0.334 41.608 42.059 -0.194 0.000 0.919 33 L HN 0.274 nan 8.230 nan 0.000 0.442 34 E N 0.180 120.415 120.200 0.060 0.000 2.208 34 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 34 E C 0.561 177.233 176.600 0.120 0.000 0.988 34 E CA 0.463 56.913 56.400 0.084 0.000 0.828 34 E CB 0.261 29.988 29.700 0.044 0.000 0.763 34 E HN 0.399 nan 8.360 nan 0.000 0.478 35 K N 1.197 121.690 120.400 0.155 0.000 2.180 35 K HA 0.132 4.452 4.320 -0.000 0.000 0.251 35 K C -2.506 174.184 176.600 0.151 0.000 1.014 35 K CA -1.807 54.563 56.287 0.138 0.000 0.913 35 K CB 0.103 32.673 32.500 0.117 0.000 1.008 35 K HN -0.199 nan 8.250 nan 0.000 0.490 36 P HA -0.071 nan 4.420 nan 0.000 0.263 36 P C 0.011 177.150 177.300 -0.269 0.000 1.175 36 P CA 0.512 63.567 63.100 -0.075 0.000 0.761 36 P CB 0.428 32.103 31.700 -0.042 0.000 0.794 37 R N 3.058 123.294 120.500 -0.440 0.000 2.154 37 R HA -0.256 4.084 4.340 -0.000 0.000 0.248 37 R C 2.228 178.317 176.300 -0.353 0.000 1.155 37 R CA 1.939 57.635 56.100 -0.673 0.000 0.979 37 R CB -0.344 29.751 30.300 -0.342 0.000 0.869 37 R HN 0.575 nan 8.270 nan 0.000 0.452 38 R N 0.067 120.464 120.500 -0.172 0.000 2.193 38 R HA -0.066 4.274 4.340 -0.000 0.000 0.229 38 R C 1.754 178.038 176.300 -0.026 0.000 1.110 38 R CA 1.789 57.844 56.100 -0.076 0.000 0.988 38 R CB -0.600 29.671 30.300 -0.047 0.000 0.871 38 R HN 0.202 nan 8.270 nan 0.000 0.458 39 T N -2.589 111.963 114.554 -0.003 0.000 3.081 39 T HA 0.046 4.396 4.350 -0.000 0.000 0.250 39 T C 0.542 175.343 174.700 0.168 0.000 1.100 39 T CA -0.247 61.898 62.100 0.075 0.000 1.038 39 T CB -0.395 68.526 68.868 0.089 0.000 0.962 39 T HN 0.346 nan 8.240 nan 0.000 0.516 40 H N 1.231 120.296 119.070 -0.008 0.000 2.836 40 H HA 0.481 5.037 4.556 -0.000 0.000 0.368 40 H C 0.683 176.003 175.328 -0.013 0.000 1.164 40 H CA -0.535 55.506 56.048 -0.011 0.000 1.425 40 H CB 0.592 30.345 29.762 -0.015 0.000 1.414 40 H HN 0.435 nan 8.280 nan 0.000 0.614 41 A N 2.065 124.938 122.820 0.088 0.000 2.425 41 A HA 0.153 4.473 4.320 -0.000 0.000 0.249 41 A C -0.139 177.462 177.584 0.028 0.000 1.084 41 A CA -0.331 51.728 52.037 0.036 0.000 0.781 41 A CB 0.201 19.202 19.000 0.001 0.000 1.019 41 A HN 0.822 nan 8.150 nan 0.000 0.490 42 E N 1.508 121.721 120.200 0.022 0.000 2.580 42 E HA 0.399 4.749 4.350 -0.000 0.000 0.248 42 E C -1.460 175.150 176.600 0.017 0.000 1.018 42 E CA -0.363 56.046 56.400 0.014 0.000 0.775 42 E CB 1.660 31.372 29.700 0.019 0.000 1.378 42 E HN 0.394 nan 8.360 nan 0.000 0.401 43 V N 2.322 122.242 119.914 0.011 0.000 2.483 43 V HA 0.340 4.460 4.120 -0.000 0.000 0.295 43 V C 0.324 176.438 176.094 0.033 0.000 1.035 43 V CA -1.035 61.281 62.300 0.026 0.000 0.896 43 V CB 1.473 33.315 31.823 0.031 0.000 0.986 43 V HN 0.543 nan 8.190 nan 0.000 0.447 44 N N 2.269 120.993 118.700 0.039 0.000 2.458 44 N HA 0.452 5.192 4.740 -0.000 0.000 0.271 44 N C 1.093 176.630 175.510 0.046 0.000 1.210 44 N CA -0.629 52.446 53.050 0.041 0.000 0.978 44 N CB 1.955 40.462 38.487 0.033 0.000 1.206 44 N HN 0.512 nan 8.380 nan 0.000 0.536 45 L N 0.462 121.712 121.223 0.045 0.000 2.131 45 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 45 L C 2.299 179.182 176.870 0.022 0.000 1.092 45 L CA 1.226 56.092 54.840 0.043 0.000 0.759 45 L CB -0.747 41.336 42.059 0.040 0.000 0.903 45 L HN 0.676 nan 8.230 nan 0.000 0.435 46 G N -0.186 108.621 108.800 0.011 0.000 2.450 46 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 46 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 46 G C 1.824 176.703 174.900 -0.035 0.000 1.130 46 G CA 0.619 45.711 45.100 -0.013 0.000 0.760 46 G HN 0.287 nan 8.290 nan 0.000 0.557 47 R N -0.214 120.290 120.500 0.006 0.000 2.080 47 R HA 0.172 4.512 4.340 -0.000 0.000 0.222 47 R C 2.561 178.890 176.300 0.047 0.000 1.107 47 R CA 0.514 56.634 56.100 0.033 0.000 0.980 47 R CB -0.218 30.154 30.300 0.120 0.000 0.879 47 R HN 0.398 nan 8.270 nan 0.000 0.439 48 I N 0.932 121.537 120.570 0.058 0.000 2.226 48 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 48 I C 2.293 178.428 176.117 0.029 0.000 1.100 48 I CA 1.351 62.693 61.300 0.071 0.000 1.374 48 I CB -0.297 37.747 38.000 0.074 0.000 1.057 48 I HN 0.234 nan 8.210 nan 0.000 0.413 49 E N 1.509 121.703 120.200 -0.009 0.000 2.153 49 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 49 E C 2.222 178.765 176.600 -0.094 0.000 0.988 49 E CA 1.347 57.727 56.400 -0.034 0.000 0.811 49 E CB -0.187 29.492 29.700 -0.035 0.000 0.746 49 E HN 0.274 nan 8.360 nan 0.000 0.466 50 R N -1.416 118.961 120.500 -0.206 0.000 2.161 50 R HA -0.032 4.308 4.340 -0.000 0.000 0.213 50 R C 0.867 176.875 176.300 -0.487 0.000 1.055 50 R CA 1.088 56.926 56.100 -0.437 0.000 0.996 50 R CB 0.040 29.887 30.300 -0.754 0.000 0.901 50 R HN 0.330 nan 8.270 nan 0.000 0.456 51 Y N -1.231 119.077 120.300 0.014 0.000 2.527 51 Y HA 0.444 4.994 4.550 -0.000 0.000 0.247 51 Y C 0.416 176.325 175.900 0.015 0.000 1.138 51 Y CA -0.585 57.522 58.100 0.012 0.000 1.228 51 Y CB 0.953 39.418 38.460 0.009 0.000 1.252 51 Y HN 0.036 nan 8.280 nan 0.000 0.531 52 A N 1.385 124.277 122.820 0.121 0.000 2.252 52 A HA 0.724 5.044 4.320 -0.000 0.000 0.305 52 A C -0.352 177.271 177.584 0.065 0.000 1.097 52 A CA -0.431 51.661 52.037 0.093 0.000 0.849 52 A CB 0.672 19.718 19.000 0.077 0.000 1.142 52 A HN 0.353 nan 8.150 nan 0.000 0.499 53 Q N 0.162 119.996 119.800 0.058 0.000 2.377 53 Q HA 0.512 4.852 4.340 -0.000 0.000 0.279 53 Q C -1.266 174.758 176.000 0.040 0.000 1.049 53 Q CA -0.765 55.065 55.803 0.044 0.000 0.825 53 Q CB 1.377 30.143 28.738 0.046 0.000 1.401 53 Q HN 0.679 nan 8.270 nan 0.000 0.404 54 E N 1.289 121.506 120.200 0.029 0.000 2.437 54 E HA -0.081 4.269 4.350 -0.000 0.000 0.263 54 E C -0.416 176.196 176.600 0.020 0.000 1.030 54 E CA 0.637 57.051 56.400 0.022 0.000 0.934 54 E CB 0.275 29.983 29.700 0.013 0.000 0.943 54 E HN 0.687 nan 8.360 nan 0.000 0.444 55 D N 0.960 121.368 120.400 0.014 0.000 3.079 55 D HA -0.202 4.438 4.640 -0.000 0.000 0.214 55 D C -0.354 175.955 176.300 0.016 0.000 1.145 55 D CA 1.258 55.257 54.000 -0.003 0.000 0.958 55 D CB -0.585 40.197 40.800 -0.030 0.000 1.117 55 D HN 0.553 nan 8.370 nan 0.000 0.416 56 E N 0.681 120.910 120.200 0.048 0.000 2.220 56 E HA 0.272 4.622 4.350 -0.000 0.000 0.256 56 E C -0.866 175.779 176.600 0.076 0.000 0.881 56 E CA -0.328 56.120 56.400 0.080 0.000 0.766 56 E CB 0.972 30.720 29.700 0.080 0.000 1.187 56 E HN -0.174 nan 8.360 nan 0.000 0.419 57 T N 3.116 117.722 114.554 0.088 0.000 2.817 57 T HA 0.080 4.430 4.350 -0.000 0.000 0.295 57 T C 0.097 174.852 174.700 0.092 0.000 0.958 57 T CA -0.247 61.911 62.100 0.097 0.000 1.157 57 T CB 0.595 69.538 68.868 0.125 0.000 0.898 57 T HN 0.218 nan 8.240 nan 0.000 0.536 58 V N 5.206 125.179 119.914 0.097 0.000 2.508 58 V HA 0.196 4.316 4.120 -0.000 0.000 0.281 58 V C 0.298 176.455 176.094 0.105 0.000 1.041 58 V CA -0.359 61.996 62.300 0.091 0.000 1.016 58 V CB 1.186 33.067 31.823 0.096 0.000 0.984 58 V HN 0.633 nan 8.190 nan 0.000 0.478 59 V N 6.243 126.207 119.914 0.084 0.000 2.350 59 V HA 0.331 4.451 4.120 -0.000 0.000 0.285 59 V C -0.146 175.981 176.094 0.055 0.000 1.014 59 V CA -0.512 61.849 62.300 0.102 0.000 0.831 59 V CB 1.888 33.789 31.823 0.130 0.000 1.000 59 V HN 0.603 nan 8.190 nan 0.000 0.433 60 V N 8.418 128.347 119.914 0.025 0.000 2.318 60 V HA 0.306 4.426 4.120 -0.000 0.000 0.271 60 V C -1.597 174.470 176.094 -0.044 0.000 1.030 60 V CA -1.460 60.826 62.300 -0.022 0.000 0.844 60 V CB 1.812 33.593 31.823 -0.070 0.000 1.015 60 V HN 0.751 nan 8.190 nan 0.000 0.460 61 P HA 0.244 nan 4.420 nan 0.000 0.228 61 P C 0.428 177.655 177.300 -0.123 0.000 1.748 61 P CA 0.674 63.729 63.100 -0.076 0.000 0.909 61 P CB 0.481 32.143 31.700 -0.063 0.000 1.882 62 G N 0.034 108.771 108.800 -0.105 0.000 2.725 62 G HA2 0.198 4.157 3.960 -0.000 0.000 0.098 62 G HA3 0.198 4.157 3.960 -0.000 0.000 0.098 62 G C -1.646 173.188 174.900 -0.109 0.000 1.188 62 G CA -0.415 44.642 45.100 -0.072 0.000 1.237 62 G HN 0.258 nan 8.290 nan 0.000 0.596 63 K N -0.052 120.293 120.400 -0.091 0.000 2.426 63 K HA 0.681 5.001 4.320 -0.000 0.000 0.251 63 K C -1.340 175.179 176.600 -0.134 0.000 0.941 63 K CA -0.587 55.610 56.287 -0.150 0.000 0.808 63 K CB 2.542 35.000 32.500 -0.070 0.000 1.265 63 K HN 0.293 nan 8.250 nan 0.000 0.432 64 V N 5.164 124.956 119.914 -0.203 0.000 2.394 64 V HA 0.376 4.496 4.120 -0.000 0.000 0.282 64 V C -0.075 176.042 176.094 0.037 0.000 1.031 64 V CA -0.777 61.484 62.300 -0.066 0.000 0.881 64 V CB 1.066 32.869 31.823 -0.033 0.000 0.982 64 V HN 0.649 nan 8.190 nan 0.000 0.451 65 L N 3.199 124.450 121.223 0.046 0.000 2.334 65 L HA 0.573 4.913 4.340 -0.000 0.000 0.272 65 L C 1.422 178.331 176.870 0.065 0.000 1.020 65 L CA -0.517 54.356 54.840 0.055 0.000 0.812 65 L CB 1.484 43.564 42.059 0.036 0.000 1.264 65 L HN 0.752 nan 8.230 nan 0.000 0.439 66 G N 0.551 109.386 108.800 0.060 0.000 3.279 66 G HA2 0.026 3.986 3.960 -0.000 0.000 0.230 66 G HA3 0.026 3.986 3.960 -0.000 0.000 0.230 66 G C 0.389 175.311 174.900 0.036 0.000 1.230 66 G CA -0.075 45.056 45.100 0.052 0.000 0.891 66 G HN 0.465 nan 8.290 nan 0.000 0.518 67 S N -0.151 115.569 115.700 0.032 0.000 2.586 67 S HA 0.664 5.134 4.470 -0.000 0.000 0.274 67 S C 0.769 175.381 174.600 0.021 0.000 1.281 67 S CA 0.497 58.711 58.200 0.023 0.000 1.035 67 S CB 1.255 64.468 63.200 0.021 0.000 0.962 67 S HN 1.265 nan 8.310 nan 0.000 0.512 68 G N 0.872 109.680 108.800 0.014 0.000 2.685 68 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.387 68 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.387 68 G C -1.228 173.677 174.900 0.008 0.000 1.324 68 G CA -0.599 44.506 45.100 0.008 0.000 0.878 68 G HN 0.913 nan 8.290 nan 0.000 0.527 69 V N 0.199 120.114 119.914 0.001 0.000 2.604 69 V HA 0.728 4.848 4.120 -0.000 0.000 0.305 69 V C -0.063 176.031 176.094 -0.000 0.000 1.043 69 V CA -0.611 61.690 62.300 0.001 0.000 0.888 69 V CB 1.543 33.364 31.823 -0.003 0.000 0.995 69 V HN 1.173 nan 8.190 nan 0.000 0.429 70 L N 3.992 125.219 121.223 0.006 0.000 2.333 70 L HA 0.536 4.876 4.340 -0.000 0.000 0.280 70 L C 0.466 177.339 176.870 0.004 0.000 1.004 70 L CA 0.702 55.546 54.840 0.007 0.000 0.820 70 L CB 1.759 43.830 42.059 0.021 0.000 1.247 70 L HN 0.740 nan 8.230 nan 0.000 0.416 71 Q N 2.439 122.240 119.800 0.000 0.000 2.477 71 Q HA 0.233 4.573 4.340 -0.000 0.000 0.252 71 Q C -0.179 175.823 176.000 0.002 0.000 0.869 71 Q CA -0.149 55.654 55.803 -0.001 0.000 0.969 71 Q CB 0.572 29.307 28.738 -0.005 0.000 1.144 71 Q HN 0.563 nan 8.270 nan 0.000 0.577 72 K N 2.242 122.644 120.400 0.003 0.000 2.527 72 K HA -0.073 4.247 4.320 -0.000 0.000 0.278 72 K C -0.298 176.309 176.600 0.012 0.000 0.981 72 K CA 0.355 56.646 56.287 0.008 0.000 1.009 72 K CB 0.223 32.730 32.500 0.012 0.000 0.895 72 K HN -0.014 nan 8.250 nan 0.000 0.493 73 D N 3.230 123.636 120.400 0.011 0.000 2.563 73 D HA 0.123 4.763 4.640 -0.000 0.000 0.222 73 D C -0.568 175.743 176.300 0.018 0.000 1.145 73 D CA -0.566 53.440 54.000 0.011 0.000 1.001 73 D CB -0.005 40.798 40.800 0.006 0.000 1.049 73 D HN 0.264 nan 8.370 nan 0.000 0.515 74 V N -0.022 119.908 119.914 0.027 0.000 2.975 74 V HA 0.702 4.822 4.120 -0.000 0.000 0.318 74 V C 0.367 176.489 176.094 0.046 0.000 1.077 74 V CA -0.791 61.532 62.300 0.039 0.000 1.000 74 V CB 1.721 33.574 31.823 0.051 0.000 1.066 74 V HN 0.210 nan 8.190 nan 0.000 0.452 75 T N 2.124 116.714 114.554 0.058 0.000 2.758 75 T HA 0.613 4.963 4.350 -0.000 0.000 0.285 75 T C -0.385 174.380 174.700 0.108 0.000 0.981 75 T CA -0.205 61.937 62.100 0.070 0.000 0.965 75 T CB 1.140 70.048 68.868 0.067 0.000 0.927 75 T HN 0.661 nan 8.240 nan 0.000 0.448 76 V N 2.901 122.902 119.914 0.144 0.000 2.435 76 V HA 0.781 4.901 4.120 -0.000 0.000 0.290 76 V C 0.065 176.342 176.094 0.305 0.000 1.030 76 V CA -0.911 61.519 62.300 0.217 0.000 0.881 76 V CB 1.463 33.453 31.823 0.277 0.000 0.983 76 V HN 1.028 nan 8.190 nan 0.000 0.445 77 A N 3.994 126.957 122.820 0.239 0.000 2.319 77 A HA 0.973 5.293 4.320 -0.000 0.000 0.310 77 A C -0.156 177.480 177.584 0.087 0.000 1.152 77 A CA -0.049 52.128 52.037 0.234 0.000 0.783 77 A CB 1.324 20.445 19.000 0.202 0.000 1.184 77 A HN 1.355 nan 8.150 nan 0.000 0.474 78 A N 1.612 124.391 122.820 -0.068 0.000 2.564 78 A HA 0.683 5.003 4.320 -0.000 0.000 0.288 78 A C 0.631 178.059 177.584 -0.260 0.000 1.164 78 A CA -0.108 51.731 52.037 -0.330 0.000 0.712 78 A CB 0.192 18.710 19.000 -0.803 0.000 1.303 78 A HN 1.068 nan 8.150 nan 0.000 0.418 79 V N 0.066 119.842 119.914 -0.229 0.000 2.453 79 V HA 0.067 4.187 4.120 -0.000 0.000 0.247 79 V C 0.597 176.620 176.094 -0.119 0.000 1.048 79 V CA 2.568 64.792 62.300 -0.127 0.000 1.049 79 V CB -0.640 31.130 31.823 -0.088 0.000 0.672 79 V HN 0.921 nan 8.190 nan 0.000 0.457 80 D N -2.757 117.489 120.400 -0.256 0.000 2.683 80 D HA 0.407 5.047 4.640 -0.000 0.000 0.246 80 D C -1.743 174.356 176.300 -0.336 0.000 1.238 80 D CA -0.552 53.364 54.000 -0.140 0.000 0.759 80 D CB 1.343 42.139 40.800 -0.006 0.000 1.349 80 D HN -0.075 nan 8.370 nan 0.000 0.426 81 F N 0.602 120.563 119.950 0.017 0.000 2.563 81 F HA 0.508 5.035 4.527 -0.000 0.000 0.316 81 F C 0.920 176.729 175.800 0.015 0.000 1.076 81 F CA -0.937 57.074 58.000 0.018 0.000 0.921 81 F CB 1.800 40.810 39.000 0.016 0.000 1.209 81 F HN 0.222 nan 8.300 nan 0.000 0.462 82 S N 0.298 116.118 115.700 0.200 0.000 2.596 82 S HA 0.337 4.807 4.470 -0.000 0.000 0.260 82 S C 1.294 175.966 174.600 0.119 0.000 1.336 82 S CA -0.152 58.120 58.200 0.121 0.000 0.993 82 S CB 0.968 64.218 63.200 0.083 0.000 0.923 82 S HN 0.955 nan 8.310 nan 0.000 0.567 83 G N 0.302 109.146 108.800 0.073 0.000 2.422 83 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.218 83 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.218 83 G C 1.229 176.152 174.900 0.037 0.000 1.146 83 G CA 1.125 46.254 45.100 0.048 0.000 0.769 83 G HN 0.735 nan 8.290 nan 0.000 0.547 84 T N 1.379 115.959 114.554 0.043 0.000 2.812 84 T HA 0.129 4.479 4.350 -0.000 0.000 0.264 84 T C 2.837 177.562 174.700 0.042 0.000 1.042 84 T CA 1.259 63.379 62.100 0.034 0.000 1.140 84 T CB -0.291 68.597 68.868 0.032 0.000 0.870 84 T HN 0.360 nan 8.240 nan 0.000 0.445 85 A N 1.666 124.532 122.820 0.075 0.000 1.851 85 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 85 A C 2.167 179.793 177.584 0.070 0.000 1.195 85 A CA 2.071 54.172 52.037 0.108 0.000 0.622 85 A CB -0.791 18.323 19.000 0.191 0.000 0.831 85 A HN 0.599 nan 8.150 nan 0.000 0.444 86 E N -1.089 119.131 120.200 0.034 0.000 2.209 86 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 86 E C 1.830 178.367 176.600 -0.105 0.000 0.993 86 E CA 1.574 57.883 56.400 -0.151 0.000 0.819 86 E CB -0.119 29.456 29.700 -0.208 0.000 0.745 86 E HN 0.582 nan 8.360 nan 0.000 0.477 87 T N 0.365 114.894 114.554 -0.042 0.000 2.809 87 T HA -0.045 4.305 4.350 -0.000 0.000 0.260 87 T C 1.611 176.296 174.700 -0.026 0.000 1.039 87 T CA 1.059 63.138 62.100 -0.034 0.000 1.141 87 T CB -0.007 68.852 68.868 -0.016 0.000 0.869 87 T HN 0.145 nan 8.240 nan 0.000 0.437 88 K N 0.699 121.094 120.400 -0.008 0.000 2.097 88 K HA 0.065 4.385 4.320 -0.000 0.000 0.205 88 K C 2.177 178.774 176.600 -0.005 0.000 1.050 88 K CA 1.049 57.336 56.287 -0.001 0.000 0.938 88 K CB -0.256 32.252 32.500 0.014 0.000 0.718 88 K HN 0.325 nan 8.250 nan 0.000 0.442 89 I N 1.440 122.004 120.570 -0.010 0.000 2.252 89 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 89 I C 1.380 177.474 176.117 -0.038 0.000 1.102 89 I CA 1.114 62.406 61.300 -0.013 0.000 1.385 89 I CB -0.210 37.784 38.000 -0.010 0.000 1.064 89 I HN 0.092 nan 8.210 nan 0.000 0.414 90 D N 0.543 120.904 120.400 -0.065 0.000 2.378 90 D HA -0.134 4.506 4.640 -0.000 0.000 0.222 90 D C 2.098 178.375 176.300 -0.037 0.000 0.980 90 D CA 0.760 54.723 54.000 -0.063 0.000 0.907 90 D CB -0.045 40.706 40.800 -0.083 0.000 0.899 90 D HN 0.489 nan 8.370 nan 0.000 0.527 91 Q N -0.290 119.494 119.800 -0.027 0.000 2.187 91 Q HA -0.028 4.312 4.340 -0.000 0.000 0.199 91 Q C 2.011 178.003 176.000 -0.013 0.000 0.957 91 Q CA 0.880 56.673 55.803 -0.018 0.000 0.857 91 Q CB 0.549 29.280 28.738 -0.013 0.000 0.929 91 Q HN 0.315 nan 8.270 nan 0.000 0.453 92 V N -5.607 114.301 119.914 -0.010 0.000 3.548 92 V HA 0.512 4.632 4.120 -0.000 0.000 0.279 92 V C 0.618 176.710 176.094 -0.003 0.000 1.446 92 V CA 0.442 62.739 62.300 -0.005 0.000 1.023 92 V CB 0.753 32.576 31.823 -0.001 0.000 0.820 92 V HN 0.205 nan 8.190 nan 0.000 0.438 93 G N -0.096 108.699 108.800 -0.007 0.000 3.111 93 G HA2 0.588 4.548 3.960 -0.000 0.000 0.158 93 G HA3 0.588 4.548 3.960 -0.000 0.000 0.158 93 G C -1.466 173.424 174.900 -0.017 0.000 1.161 93 G CA -0.016 45.082 45.100 -0.004 0.000 1.025 93 G HN 0.266 nan 8.290 nan 0.000 0.619 94 E N -0.534 119.657 120.200 -0.016 0.000 2.291 94 E HA 0.567 4.917 4.350 -0.000 0.000 0.276 94 E C -0.938 175.625 176.600 -0.061 0.000 0.896 94 E CA -0.824 55.552 56.400 -0.040 0.000 0.774 94 E CB 2.075 31.764 29.700 -0.019 0.000 1.227 94 E HN 0.704 nan 8.360 nan 0.000 0.413 95 A N 3.303 126.016 122.820 -0.179 0.000 2.289 95 A HA 0.613 4.933 4.320 -0.000 0.000 0.298 95 A C -0.805 176.616 177.584 -0.271 0.000 1.208 95 A CA -0.397 51.404 52.037 -0.394 0.000 0.845 95 A CB 0.877 19.357 19.000 -0.867 0.000 1.125 95 A HN 0.324 nan 8.150 nan 0.000 0.517 96 V N 2.260 122.178 119.914 0.007 0.000 2.823 96 V HA 0.538 4.658 4.120 -0.000 0.000 0.312 96 V C 0.559 176.824 176.094 0.286 0.000 1.072 96 V CA -0.313 62.051 62.300 0.106 0.000 0.937 96 V CB 2.302 34.182 31.823 0.095 0.000 1.013 96 V HN 1.129 nan 8.190 nan 0.000 0.430 97 S N 3.667 119.474 115.700 0.179 0.000 2.580 97 S HA 0.278 4.748 4.470 -0.000 0.000 0.274 97 S C 0.819 175.458 174.600 0.065 0.000 1.329 97 S CA -0.342 57.960 58.200 0.170 0.000 1.036 97 S CB 1.007 64.264 63.200 0.095 0.000 0.919 97 S HN 0.518 nan 8.310 nan 0.000 0.515 98 L N 2.136 123.366 121.223 0.012 0.000 2.187 98 L HA 0.008 4.348 4.340 -0.000 0.000 0.213 98 L C 2.306 179.062 176.870 -0.190 0.000 1.100 98 L CA 1.747 56.529 54.840 -0.096 0.000 0.765 98 L CB -1.191 40.801 42.059 -0.112 0.000 0.904 98 L HN 0.828 nan 8.230 nan 0.000 0.437 99 E N -1.289 118.842 120.200 -0.116 0.000 2.152 99 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 99 E C 2.187 178.717 176.600 -0.117 0.000 0.983 99 E CA 0.884 57.206 56.400 -0.130 0.000 0.818 99 E CB -0.062 29.594 29.700 -0.072 0.000 0.758 99 E HN 0.570 nan 8.360 nan 0.000 0.467 100 Q N -0.140 119.620 119.800 -0.067 0.000 2.096 100 Q HA 0.044 4.384 4.340 -0.000 0.000 0.197 100 Q C 2.265 178.237 176.000 -0.047 0.000 0.964 100 Q CA 0.979 56.758 55.803 -0.040 0.000 0.838 100 Q CB -0.109 28.627 28.738 -0.003 0.000 0.906 100 Q HN 0.270 nan 8.270 nan 0.000 0.444 101 A N 1.617 124.404 122.820 -0.055 0.000 1.873 101 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 101 A C 2.076 179.591 177.584 -0.115 0.000 1.193 101 A CA 1.421 53.448 52.037 -0.016 0.000 0.629 101 A CB -0.901 18.113 19.000 0.024 0.000 0.826 101 A HN 0.331 nan 8.150 nan 0.000 0.447 102 I N -0.635 119.665 120.570 -0.449 0.000 2.399 102 I HA -0.287 3.883 4.170 -0.000 0.000 0.254 102 I C 2.545 178.557 176.117 -0.174 0.000 1.146 102 I CA 1.929 62.896 61.300 -0.554 0.000 1.412 102 I CB -0.301 37.317 38.000 -0.637 0.000 1.076 102 I HN 0.600 nan 8.210 nan 0.000 0.432 103 E N 0.994 121.132 120.200 -0.104 0.000 2.102 103 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 103 E C 1.597 178.206 176.600 0.015 0.000 0.971 103 E CA 0.602 56.981 56.400 -0.036 0.000 0.821 103 E CB 0.186 29.864 29.700 -0.037 0.000 0.777 103 E HN 0.441 nan 8.360 nan 0.000 0.460 104 N N 1.149 119.867 118.700 0.030 0.000 2.515 104 N HA -0.083 4.657 4.740 -0.000 0.000 0.185 104 N C 0.013 175.582 175.510 0.099 0.000 1.109 104 N CA 0.587 53.671 53.050 0.056 0.000 0.903 104 N CB 0.200 38.719 38.487 0.054 0.000 0.969 104 N HN 0.079 nan 8.380 nan 0.000 0.450 105 N N -0.275 118.514 118.700 0.149 0.000 2.884 105 N HA 0.111 4.851 4.740 -0.000 0.000 0.211 105 N C -2.463 173.265 175.510 0.365 0.000 1.442 105 N CA -1.041 52.144 53.050 0.225 0.000 0.757 105 N CB 0.832 39.472 38.487 0.257 0.000 1.461 105 N HN -0.170 nan 8.380 nan 0.000 0.557 106 P HA -0.022 nan 4.420 nan 0.000 0.230 106 P C 0.281 177.811 177.300 0.382 0.000 1.158 106 P CA 0.949 64.249 63.100 0.334 0.000 0.769 106 P CB 0.593 32.385 31.700 0.153 0.000 0.807 107 E N -0.329 120.008 120.200 0.230 0.000 2.442 107 E HA 0.212 4.562 4.350 -0.000 0.000 0.195 107 E C 1.264 177.843 176.600 -0.036 0.000 1.030 107 E CA 0.478 56.934 56.400 0.094 0.000 0.869 107 E CB -0.977 28.757 29.700 0.057 0.000 0.857 107 E HN 0.184 nan 8.360 nan 0.000 0.505 108 G N 1.688 110.482 108.800 -0.009 0.000 2.372 108 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.297 108 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.297 108 G C 0.003 174.728 174.900 -0.292 0.000 1.005 108 G CA 0.537 45.374 45.100 -0.438 0.000 1.173 108 G HN 0.293 nan 8.290 nan 0.000 0.511 109 S N 0.315 115.957 115.700 -0.097 0.000 2.593 109 S HA 0.692 5.162 4.470 -0.000 0.000 0.297 109 S C 0.417 175.021 174.600 0.008 0.000 1.112 109 S CA -0.389 57.755 58.200 -0.093 0.000 1.043 109 S CB 1.386 64.585 63.200 -0.001 0.000 1.054 109 S HN 0.883 nan 8.310 nan 0.000 0.516 110 H N -1.422 117.614 119.070 -0.057 0.000 2.677 110 H HA -0.121 4.435 4.556 -0.000 0.000 0.321 110 H C -0.494 174.814 175.328 -0.033 0.000 1.171 110 H CA 0.824 56.852 56.048 -0.033 0.000 1.139 110 H CB -1.678 28.078 29.762 -0.009 0.000 1.515 110 H HN 0.661 nan 8.280 nan 0.000 0.423 111 V N 0.800 120.701 119.914 -0.020 0.000 2.769 111 V HA 0.706 4.826 4.120 -0.000 0.000 0.312 111 V C -0.239 175.828 176.094 -0.046 0.000 1.061 111 V CA -0.977 61.300 62.300 -0.037 0.000 0.931 111 V CB 2.596 34.330 31.823 -0.149 0.000 1.010 111 V HN 0.438 nan 8.190 nan 0.000 0.433 112 R N 4.480 124.973 120.500 -0.011 0.000 2.451 112 R HA 0.661 5.001 4.340 -0.000 0.000 0.307 112 R C -1.831 174.466 176.300 -0.005 0.000 0.965 112 R CA -0.355 55.739 56.100 -0.010 0.000 0.865 112 R CB 1.733 32.046 30.300 0.022 0.000 1.174 112 R HN 0.623 nan 8.270 nan 0.000 0.455 113 V N 6.269 126.166 119.914 -0.029 0.000 2.488 113 V HA 0.359 4.479 4.120 -0.000 0.000 0.277 113 V C 0.097 176.184 176.094 -0.012 0.000 1.046 113 V CA -0.224 62.063 62.300 -0.021 0.000 0.986 113 V CB 0.998 32.797 31.823 -0.041 0.000 0.989 113 V HN 0.607 nan 8.190 nan 0.000 0.475 114 I N 6.132 126.707 120.570 0.008 0.000 2.498 114 I HA 0.628 4.798 4.170 -0.000 0.000 0.290 114 I C -0.007 176.119 176.117 0.014 0.000 1.032 114 I CA -0.486 60.826 61.300 0.020 0.000 1.073 114 I CB 1.961 39.999 38.000 0.064 0.000 1.251 114 I HN 0.809 nan 8.210 nan 0.000 0.426 115 R N 0.000 120.506 120.500 0.010 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.106 56.100 0.010 0.000 0.921 115 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535