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 1vqo_1_O DATA FIRST_RESID 1 DATA SEQUENCE SKTNPRLSSL IADLKSAARS SGGAVWGDVA ERLEKPRRTH AEVNLGRIER DATA SEQUENCE YAQEDETVVV PGKVLGSGVL QKDVTVAAVD FSGTAETKID QVGEAVSLEQ DATA SEQUENCE AIENNPEGSH VRVIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.601 174.600 0.002 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 0.884 121.289 120.400 0.008 0.000 2.355 2 K HA 0.366 4.686 4.320 -0.000 0.000 0.270 2 K C 0.881 177.484 176.600 0.005 0.000 1.003 2 K CA -0.110 56.182 56.287 0.009 0.000 0.957 2 K CB 0.909 33.422 32.500 0.022 0.000 0.939 2 K HN 0.409 nan 8.250 nan 0.000 0.482 3 T N 0.415 114.971 114.554 0.002 0.000 3.000 3 T HA -0.033 4.317 4.350 -0.000 0.000 0.248 3 T C 0.442 175.144 174.700 0.003 0.000 1.034 3 T CA 0.076 62.177 62.100 0.001 0.000 1.060 3 T CB 0.039 68.905 68.868 -0.003 0.000 0.983 3 T HN 0.430 nan 8.240 nan 0.000 0.482 4 N N 2.328 121.031 118.700 0.006 0.000 2.420 4 N HA 0.130 4.870 4.740 -0.000 0.000 0.262 4 N C -2.106 173.408 175.510 0.007 0.000 1.144 4 N CA -1.792 51.262 53.050 0.007 0.000 0.952 4 N CB 1.706 40.199 38.487 0.011 0.000 1.081 4 N HN 0.031 nan 8.380 nan 0.000 0.480 5 P HA -0.041 nan 4.420 nan 0.000 0.218 5 P C 0.919 178.219 177.300 0.000 0.000 1.149 5 P CA 1.157 64.258 63.100 0.002 0.000 0.817 5 P CB 0.349 32.049 31.700 0.001 0.000 0.785 6 R N -1.106 119.395 120.500 0.001 0.000 2.115 6 R HA -0.012 4.328 4.340 -0.000 0.000 0.226 6 R C 2.078 178.376 176.300 -0.003 0.000 1.100 6 R CA 0.719 56.818 56.100 -0.002 0.000 0.980 6 R CB -1.133 29.168 30.300 0.001 0.000 0.875 6 R HN 0.198 nan 8.270 nan 0.000 0.445 7 L N 0.842 122.068 121.223 0.005 0.000 2.056 7 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 7 L C 2.010 178.882 176.870 0.004 0.000 1.078 7 L CA 1.738 56.584 54.840 0.010 0.000 0.749 7 L CB -0.443 41.634 42.059 0.029 0.000 0.901 7 L HN -0.049 nan 8.230 nan 0.000 0.433 8 S N -0.874 114.829 115.700 0.005 0.000 2.356 8 S HA -0.173 4.297 4.470 -0.000 0.000 0.223 8 S C 2.025 176.621 174.600 -0.007 0.000 1.032 8 S CA 1.511 59.712 58.200 0.002 0.000 1.005 8 S CB -0.342 62.859 63.200 0.003 0.000 0.867 8 S HN 0.550 nan 8.310 nan 0.000 0.449 9 S N 1.472 117.165 115.700 -0.011 0.000 2.368 9 S HA -0.054 4.416 4.470 -0.000 0.000 0.225 9 S C 1.829 176.410 174.600 -0.031 0.000 1.030 9 S CA 1.014 59.203 58.200 -0.019 0.000 0.999 9 S CB -0.481 62.708 63.200 -0.018 0.000 0.844 9 S HN 0.384 nan 8.310 nan 0.000 0.459 10 L N 2.117 123.319 121.223 -0.034 0.000 2.012 10 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 10 L C 1.877 178.714 176.870 -0.056 0.000 1.073 10 L CA 1.697 56.504 54.840 -0.055 0.000 0.748 10 L CB -0.664 41.364 42.059 -0.051 0.000 0.891 10 L HN 0.306 nan 8.230 nan 0.000 0.431 11 I N -0.390 120.160 120.570 -0.032 0.000 2.286 11 I HA -0.274 3.895 4.170 -0.000 0.000 0.248 11 I C 2.532 178.638 176.117 -0.018 0.000 1.115 11 I CA 1.107 62.395 61.300 -0.021 0.000 1.392 11 I CB -0.609 37.389 38.000 -0.003 0.000 1.065 11 I HN 0.406 nan 8.210 nan 0.000 0.418 12 A N 0.403 123.212 122.820 -0.019 0.000 1.929 12 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 12 A C 1.932 179.501 177.584 -0.026 0.000 1.176 12 A CA 1.635 53.663 52.037 -0.015 0.000 0.628 12 A CB -0.417 18.576 19.000 -0.013 0.000 0.816 12 A HN 0.313 nan 8.150 nan 0.000 0.444 13 D N 0.189 120.561 120.400 -0.047 0.000 2.117 13 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 13 D C 1.931 178.176 176.300 -0.092 0.000 0.982 13 D CA 0.872 54.829 54.000 -0.071 0.000 0.828 13 D CB -0.360 40.383 40.800 -0.095 0.000 0.967 13 D HN 0.420 nan 8.370 nan 0.000 0.464 14 L N 0.597 121.760 121.223 -0.099 0.000 2.079 14 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 14 L C 2.384 179.270 176.870 0.027 0.000 1.081 14 L CA 1.279 56.070 54.840 -0.083 0.000 0.752 14 L CB -0.153 41.883 42.059 -0.038 0.000 0.896 14 L HN -0.020 nan 8.230 nan 0.000 0.433 15 K N -0.978 119.434 120.400 0.021 0.000 2.057 15 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 15 K C 2.379 179.003 176.600 0.041 0.000 1.050 15 K CA 1.441 57.753 56.287 0.041 0.000 0.935 15 K CB -0.236 32.279 32.500 0.024 0.000 0.715 15 K HN 0.126 nan 8.250 nan 0.000 0.439 16 S N 0.889 116.599 115.700 0.017 0.000 2.359 16 S HA -0.210 4.260 4.470 -0.000 0.000 0.224 16 S C 2.096 176.719 174.600 0.037 0.000 1.035 16 S CA 1.465 59.676 58.200 0.017 0.000 1.018 16 S CB -0.243 62.955 63.200 -0.002 0.000 0.876 16 S HN 0.368 nan 8.310 nan 0.000 0.448 17 A N 1.229 124.073 122.820 0.040 0.000 1.902 17 A HA 0.221 4.541 4.320 -0.000 0.000 0.217 17 A C 2.483 180.177 177.584 0.185 0.000 1.181 17 A CA 1.887 53.983 52.037 0.098 0.000 0.623 17 A CB -1.371 17.654 19.000 0.041 0.000 0.818 17 A HN 0.821 nan 8.150 nan 0.000 0.443 18 A N -0.291 122.645 122.820 0.194 0.000 1.969 18 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 18 A C 2.181 179.817 177.584 0.087 0.000 1.169 18 A CA 1.372 53.507 52.037 0.163 0.000 0.635 18 A CB -0.352 18.740 19.000 0.153 0.000 0.810 18 A HN 0.548 nan 8.150 nan 0.000 0.445 19 R N -0.547 119.994 120.500 0.068 0.000 2.240 19 R HA 0.113 4.453 4.340 -0.000 0.000 0.203 19 R C 1.164 177.488 176.300 0.039 0.000 1.011 19 R CA 1.072 57.198 56.100 0.043 0.000 1.007 19 R CB 0.057 30.377 30.300 0.033 0.000 0.911 19 R HN 0.403 nan 8.270 nan 0.000 0.468 20 S N -0.781 114.949 115.700 0.050 0.000 2.603 20 S HA 0.235 4.705 4.470 -0.000 0.000 0.232 20 S C -0.046 174.584 174.600 0.049 0.000 1.016 20 S CA -0.325 57.900 58.200 0.042 0.000 0.976 20 S CB 0.963 64.186 63.200 0.037 0.000 0.921 20 S HN 0.031 nan 8.310 nan 0.000 0.516 21 S N -0.184 115.555 115.700 0.066 0.000 2.704 21 S HA 0.561 5.031 4.470 -0.000 0.000 0.296 21 S C 0.552 175.178 174.600 0.043 0.000 1.138 21 S CA -0.749 57.491 58.200 0.066 0.000 0.875 21 S CB 1.301 64.567 63.200 0.109 0.000 1.151 21 S HN 0.251 nan 8.310 nan 0.000 0.500 22 G N 0.424 109.239 108.800 0.025 0.000 3.397 22 G HA2 0.455 4.415 3.960 -0.000 0.000 0.248 22 G HA3 0.455 4.415 3.960 -0.000 0.000 0.248 22 G C 0.245 175.114 174.900 -0.050 0.000 1.284 22 G CA -0.109 44.985 45.100 -0.011 0.000 1.570 22 G HN 0.742 nan 8.290 nan 0.000 0.587 23 G N -2.009 106.764 108.800 -0.045 0.000 2.542 23 G HA2 0.580 4.540 3.960 -0.000 0.000 0.311 23 G HA3 0.580 4.540 3.960 -0.000 0.000 0.311 23 G C 0.185 175.019 174.900 -0.111 0.000 1.298 23 G CA 0.173 45.185 45.100 -0.147 0.000 0.973 23 G HN 0.403 nan 8.290 nan 0.000 0.487 24 A N 0.924 123.642 122.820 -0.170 0.000 2.312 24 A HA 0.347 4.667 4.320 -0.000 0.000 0.215 24 A C 2.203 179.712 177.584 -0.125 0.000 1.256 24 A CA 1.211 53.186 52.037 -0.102 0.000 0.966 24 A CB -0.217 18.729 19.000 -0.090 0.000 1.053 24 A HN 1.271 nan 8.150 nan 0.000 0.510 25 V N -2.821 116.927 119.914 -0.278 0.000 2.255 25 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 25 V C 2.180 178.242 176.094 -0.054 0.000 1.051 25 V CA 1.791 63.916 62.300 -0.293 0.000 1.018 25 V CB -1.855 29.587 31.823 -0.635 0.000 0.641 25 V HN 0.695 nan 8.190 nan 0.000 0.445 26 W N 1.429 122.718 121.300 -0.018 0.000 2.321 26 W HA -0.031 4.629 4.660 -0.000 0.000 0.306 26 W C 2.717 179.224 176.519 -0.021 0.000 1.217 26 W CA 0.571 57.905 57.345 -0.018 0.000 1.257 26 W CB -0.789 28.665 29.460 -0.011 0.000 1.145 26 W HN 0.396 nan 8.180 nan 0.000 0.509 27 G N -0.172 108.750 108.800 0.203 0.000 2.408 27 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 27 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 27 G C 0.903 175.845 174.900 0.070 0.000 1.150 27 G CA 1.496 46.661 45.100 0.108 0.000 0.776 27 G HN 0.159 nan 8.290 nan 0.000 0.542 28 D N 0.015 120.446 120.400 0.051 0.000 2.084 28 D HA -0.100 4.540 4.640 -0.000 0.000 0.194 28 D C 2.731 179.052 176.300 0.035 0.000 0.990 28 D CA 0.869 54.882 54.000 0.022 0.000 0.826 28 D CB -0.232 40.562 40.800 -0.010 0.000 0.971 28 D HN 0.087 nan 8.370 nan 0.000 0.453 29 V N 0.752 120.711 119.914 0.076 0.000 2.469 29 V HA -0.266 3.854 4.120 -0.000 0.000 0.251 29 V C 2.411 178.521 176.094 0.028 0.000 1.064 29 V CA 1.796 64.137 62.300 0.068 0.000 1.066 29 V CB -0.840 31.088 31.823 0.175 0.000 0.667 29 V HN 0.289 nan 8.190 nan 0.000 0.461 30 A N -0.590 122.263 122.820 0.054 0.000 1.902 30 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 30 A C 2.208 179.799 177.584 0.010 0.000 1.181 30 A CA 1.883 53.935 52.037 0.026 0.000 0.623 30 A CB -0.440 18.586 19.000 0.043 0.000 0.818 30 A HN 0.602 nan 8.150 nan 0.000 0.443 31 E N -1.061 119.149 120.200 0.016 0.000 2.072 31 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 31 E C 2.301 178.904 176.600 0.004 0.000 0.985 31 E CA 1.190 57.597 56.400 0.012 0.000 0.801 31 E CB -0.079 29.628 29.700 0.012 0.000 0.750 31 E HN 0.431 nan 8.360 nan 0.000 0.452 32 R N 1.089 121.578 120.500 -0.018 0.000 2.115 32 R HA -0.057 4.283 4.340 -0.000 0.000 0.230 32 R C 1.895 178.132 176.300 -0.104 0.000 1.111 32 R CA 1.133 57.208 56.100 -0.041 0.000 0.976 32 R CB -0.467 29.794 30.300 -0.065 0.000 0.870 32 R HN 0.181 nan 8.270 nan 0.000 0.445 33 L N -0.058 121.071 121.223 -0.156 0.000 2.291 33 L HA 0.017 4.357 4.340 -0.000 0.000 0.214 33 L C 1.990 178.915 176.870 0.093 0.000 1.120 33 L CA 1.115 55.817 54.840 -0.231 0.000 0.799 33 L CB -0.328 41.630 42.059 -0.168 0.000 0.925 33 L HN 0.280 nan 8.230 nan 0.000 0.446 34 E N 0.111 120.350 120.200 0.064 0.000 2.274 34 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 34 E C 0.608 177.273 176.600 0.109 0.000 0.996 34 E CA 0.366 56.814 56.400 0.079 0.000 0.840 34 E CB 0.299 30.024 29.700 0.042 0.000 0.772 34 E HN 0.384 nan 8.360 nan 0.000 0.491 35 K N 1.186 121.668 120.400 0.137 0.000 2.187 35 K HA 0.098 4.418 4.320 -0.000 0.000 0.247 35 K C -2.461 174.221 176.600 0.137 0.000 1.019 35 K CA -1.544 54.818 56.287 0.125 0.000 0.893 35 K CB -0.059 32.513 32.500 0.120 0.000 1.025 35 K HN -0.157 nan 8.250 nan 0.000 0.500 36 P HA 0.029 nan 4.420 nan 0.000 0.269 36 P C 0.005 177.157 177.300 -0.246 0.000 1.209 36 P CA 0.142 63.200 63.100 -0.070 0.000 0.776 36 P CB 0.517 32.191 31.700 -0.043 0.000 0.876 37 R N 2.447 122.684 120.500 -0.437 0.000 2.119 37 R HA -0.247 4.093 4.340 -0.000 0.000 0.246 37 R C 2.226 178.330 176.300 -0.326 0.000 1.146 37 R CA 2.003 57.694 56.100 -0.682 0.000 0.962 37 R CB -0.501 29.578 30.300 -0.368 0.000 0.863 37 R HN 0.574 nan 8.270 nan 0.000 0.442 38 R N 0.464 120.871 120.500 -0.155 0.000 2.200 38 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 38 R C 1.808 178.101 176.300 -0.013 0.000 1.127 38 R CA 1.860 57.922 56.100 -0.064 0.000 0.989 38 R CB -0.720 29.556 30.300 -0.041 0.000 0.869 38 R HN 0.250 nan 8.270 nan 0.000 0.459 39 T N -2.626 111.936 114.554 0.015 0.000 3.065 39 T HA 0.027 4.377 4.350 -0.000 0.000 0.252 39 T C 0.509 175.311 174.700 0.169 0.000 1.099 39 T CA -0.245 61.904 62.100 0.082 0.000 1.063 39 T CB -0.402 68.520 68.868 0.089 0.000 0.948 39 T HN 0.369 nan 8.240 nan 0.000 0.506 40 H N 1.430 120.495 119.070 -0.008 0.000 2.871 40 H HA 0.466 5.022 4.556 -0.000 0.000 0.355 40 H C 0.742 176.061 175.328 -0.014 0.000 1.092 40 H CA -0.506 55.535 56.048 -0.012 0.000 1.420 40 H CB 0.641 30.393 29.762 -0.016 0.000 1.400 40 H HN 0.452 nan 8.280 nan 0.000 0.604 41 A N 2.896 125.762 122.820 0.076 0.000 2.445 41 A HA 0.107 4.427 4.320 -0.000 0.000 0.242 41 A C -0.029 177.571 177.584 0.026 0.000 1.075 41 A CA -0.227 51.829 52.037 0.032 0.000 0.777 41 A CB 0.179 19.177 19.000 -0.003 0.000 1.013 41 A HN 0.841 nan 8.150 nan 0.000 0.493 42 E N 1.261 121.474 120.200 0.021 0.000 2.580 42 E HA 0.410 4.760 4.350 -0.000 0.000 0.248 42 E C -1.518 175.092 176.600 0.016 0.000 1.018 42 E CA -0.339 56.069 56.400 0.014 0.000 0.775 42 E CB 1.699 31.410 29.700 0.020 0.000 1.378 42 E HN 0.367 nan 8.360 nan 0.000 0.401 43 V N 2.703 122.623 119.914 0.010 0.000 2.459 43 V HA 0.313 4.433 4.120 -0.000 0.000 0.295 43 V C 0.270 176.384 176.094 0.033 0.000 1.029 43 V CA -1.028 61.288 62.300 0.026 0.000 0.874 43 V CB 1.452 33.293 31.823 0.030 0.000 0.985 43 V HN 0.561 nan 8.190 nan 0.000 0.438 44 N N 2.660 121.384 118.700 0.039 0.000 2.463 44 N HA 0.420 5.160 4.740 -0.000 0.000 0.270 44 N C 1.175 176.713 175.510 0.047 0.000 1.205 44 N CA -0.567 52.508 53.050 0.041 0.000 0.974 44 N CB 1.941 40.447 38.487 0.033 0.000 1.197 44 N HN 0.493 nan 8.380 nan 0.000 0.504 45 L N 0.633 121.884 121.223 0.047 0.000 2.042 45 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 45 L C 2.393 179.278 176.870 0.026 0.000 1.076 45 L CA 1.548 56.415 54.840 0.045 0.000 0.749 45 L CB -0.886 41.197 42.059 0.040 0.000 0.893 45 L HN 0.694 nan 8.230 nan 0.000 0.432 46 G N -0.192 108.617 108.800 0.014 0.000 2.469 46 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.220 46 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.220 46 G C 1.795 176.680 174.900 -0.024 0.000 1.136 46 G CA 0.945 46.040 45.100 -0.008 0.000 0.759 46 G HN 0.312 nan 8.290 nan 0.000 0.562 47 R N -0.147 120.362 120.500 0.015 0.000 2.090 47 R HA 0.134 4.474 4.340 -0.000 0.000 0.228 47 R C 2.548 178.885 176.300 0.062 0.000 1.110 47 R CA 0.679 56.806 56.100 0.046 0.000 0.973 47 R CB -0.227 30.145 30.300 0.119 0.000 0.869 47 R HN 0.440 nan 8.270 nan 0.000 0.440 48 I N 0.682 121.289 120.570 0.062 0.000 2.202 48 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 48 I C 2.334 178.470 176.117 0.030 0.000 1.091 48 I CA 1.263 62.608 61.300 0.074 0.000 1.368 48 I CB -0.345 37.701 38.000 0.075 0.000 1.058 48 I HN 0.199 nan 8.210 nan 0.000 0.410 49 E N 1.563 121.760 120.200 -0.006 0.000 2.118 49 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 49 E C 2.215 178.758 176.600 -0.095 0.000 0.992 49 E CA 1.534 57.913 56.400 -0.034 0.000 0.804 49 E CB -0.223 29.456 29.700 -0.035 0.000 0.741 49 E HN 0.268 nan 8.360 nan 0.000 0.458 50 R N -1.538 118.840 120.500 -0.203 0.000 2.119 50 R HA -0.061 4.279 4.340 -0.000 0.000 0.222 50 R C 1.038 177.037 176.300 -0.502 0.000 1.088 50 R CA 1.300 57.137 56.100 -0.439 0.000 0.984 50 R CB -0.018 29.839 30.300 -0.740 0.000 0.884 50 R HN 0.337 nan 8.270 nan 0.000 0.447 51 Y N -1.193 119.115 120.300 0.014 0.000 2.527 51 Y HA 0.442 4.992 4.550 -0.000 0.000 0.247 51 Y C 0.412 176.321 175.900 0.015 0.000 1.138 51 Y CA -0.568 57.539 58.100 0.012 0.000 1.228 51 Y CB 0.896 39.362 38.460 0.010 0.000 1.252 51 Y HN 0.042 nan 8.280 nan 0.000 0.531 52 A N 1.494 124.386 122.820 0.121 0.000 2.271 52 A HA 0.658 4.978 4.320 -0.000 0.000 0.288 52 A C -0.224 177.397 177.584 0.063 0.000 1.094 52 A CA -0.361 51.730 52.037 0.090 0.000 0.828 52 A CB 0.551 19.594 19.000 0.072 0.000 1.091 52 A HN 0.389 nan 8.150 nan 0.000 0.493 53 Q N 0.392 120.226 119.800 0.056 0.000 2.340 53 Q HA 0.510 4.850 4.340 -0.000 0.000 0.276 53 Q C -1.214 174.809 176.000 0.037 0.000 1.048 53 Q CA -0.732 55.096 55.803 0.042 0.000 0.832 53 Q CB 1.269 30.034 28.738 0.044 0.000 1.373 53 Q HN 0.681 nan 8.270 nan 0.000 0.409 54 E N 1.523 121.738 120.200 0.026 0.000 2.436 54 E HA -0.072 4.278 4.350 -0.000 0.000 0.262 54 E C -0.506 176.105 176.600 0.017 0.000 1.063 54 E CA 0.685 57.097 56.400 0.020 0.000 0.944 54 E CB 0.270 29.976 29.700 0.011 0.000 0.950 54 E HN 0.684 nan 8.360 nan 0.000 0.444 55 D N 1.440 121.847 120.400 0.012 0.000 2.945 55 D HA -0.211 4.429 4.640 -0.000 0.000 0.225 55 D C -0.381 175.929 176.300 0.017 0.000 1.158 55 D CA 1.150 55.148 54.000 -0.003 0.000 0.805 55 D CB -0.734 40.047 40.800 -0.032 0.000 1.098 55 D HN 0.535 nan 8.370 nan 0.000 0.426 56 E N 0.539 120.767 120.200 0.046 0.000 2.409 56 E HA 0.196 4.546 4.350 -0.000 0.000 0.259 56 E C -0.934 175.709 176.600 0.072 0.000 0.932 56 E CA -0.339 56.105 56.400 0.074 0.000 0.809 56 E CB 0.952 30.694 29.700 0.069 0.000 1.341 56 E HN -0.162 nan 8.360 nan 0.000 0.405 57 T N 2.812 117.417 114.554 0.085 0.000 2.829 57 T HA 0.055 4.405 4.350 -0.000 0.000 0.293 57 T C 0.183 174.938 174.700 0.092 0.000 0.970 57 T CA -0.068 62.090 62.100 0.097 0.000 1.168 57 T CB 0.494 69.438 68.868 0.128 0.000 0.911 57 T HN 0.200 nan 8.240 nan 0.000 0.535 58 V N 5.462 125.435 119.914 0.099 0.000 2.455 58 V HA 0.185 4.305 4.120 -0.000 0.000 0.273 58 V C 0.339 176.499 176.094 0.111 0.000 1.045 58 V CA -0.393 61.964 62.300 0.094 0.000 0.976 58 V CB 1.085 32.967 31.823 0.099 0.000 0.993 58 V HN 0.632 nan 8.190 nan 0.000 0.475 59 V N 6.358 126.327 119.914 0.091 0.000 2.357 59 V HA 0.362 4.482 4.120 -0.000 0.000 0.284 59 V C -0.126 176.007 176.094 0.064 0.000 1.018 59 V CA -0.505 61.864 62.300 0.114 0.000 0.841 59 V CB 1.855 33.763 31.823 0.143 0.000 0.991 59 V HN 0.606 nan 8.190 nan 0.000 0.437 60 V N 8.119 128.054 119.914 0.036 0.000 2.328 60 V HA 0.340 4.460 4.120 -0.000 0.000 0.278 60 V C -1.761 174.309 176.094 -0.040 0.000 1.021 60 V CA -1.558 60.734 62.300 -0.014 0.000 0.838 60 V CB 1.937 33.725 31.823 -0.058 0.000 0.999 60 V HN 0.755 nan 8.190 nan 0.000 0.447 61 P HA 0.284 nan 4.420 nan 0.000 0.225 61 P C 0.370 177.589 177.300 -0.134 0.000 1.768 61 P CA 0.637 63.690 63.100 -0.078 0.000 0.943 61 P CB 0.543 32.204 31.700 -0.065 0.000 1.936 62 G N 0.166 108.894 108.800 -0.120 0.000 2.539 62 G HA2 0.189 4.149 3.960 -0.000 0.000 0.138 62 G HA3 0.189 4.149 3.960 -0.000 0.000 0.138 62 G C -1.740 173.087 174.900 -0.122 0.000 1.148 62 G CA -0.490 44.553 45.100 -0.095 0.000 1.057 62 G HN 0.248 nan 8.290 nan 0.000 0.511 63 K N -0.007 120.335 120.400 -0.097 0.000 2.316 63 K HA 0.688 5.008 4.320 -0.000 0.000 0.251 63 K C -1.146 175.368 176.600 -0.144 0.000 0.934 63 K CA -0.579 55.615 56.287 -0.154 0.000 0.802 63 K CB 2.331 34.787 32.500 -0.072 0.000 1.171 63 K HN 0.283 nan 8.250 nan 0.000 0.426 64 V N 5.515 125.294 119.914 -0.224 0.000 2.407 64 V HA 0.349 4.469 4.120 -0.000 0.000 0.278 64 V C 0.068 176.182 176.094 0.032 0.000 1.037 64 V CA -0.717 61.536 62.300 -0.078 0.000 0.900 64 V CB 0.995 32.797 31.823 -0.034 0.000 0.983 64 V HN 0.682 nan 8.190 nan 0.000 0.459 65 L N 3.127 124.377 121.223 0.044 0.000 2.331 65 L HA 0.644 4.984 4.340 -0.000 0.000 0.268 65 L C 1.383 178.293 176.870 0.066 0.000 1.015 65 L CA -0.489 54.384 54.840 0.055 0.000 0.807 65 L CB 1.332 43.412 42.059 0.035 0.000 1.293 65 L HN 0.722 nan 8.230 nan 0.000 0.451 66 G N -0.243 108.592 108.800 0.057 0.000 3.448 66 G HA2 0.096 4.056 3.960 -0.000 0.000 0.261 66 G HA3 0.096 4.056 3.960 -0.000 0.000 0.261 66 G C 0.260 175.182 174.900 0.036 0.000 1.173 66 G CA -0.053 45.077 45.100 0.051 0.000 0.835 66 G HN 0.417 nan 8.290 nan 0.000 0.534 67 S N 0.042 115.761 115.700 0.032 0.000 2.580 67 S HA 0.635 5.105 4.470 -0.000 0.000 0.274 67 S C 0.861 175.473 174.600 0.021 0.000 1.329 67 S CA 0.672 58.886 58.200 0.023 0.000 1.036 67 S CB 1.104 64.316 63.200 0.021 0.000 0.919 67 S HN 1.304 nan 8.310 nan 0.000 0.515 68 G N 1.055 109.864 108.800 0.014 0.000 2.627 68 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.214 68 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.214 68 G C -1.277 173.629 174.900 0.009 0.000 1.331 68 G CA -0.506 44.599 45.100 0.009 0.000 0.891 68 G HN 0.971 nan 8.290 nan 0.000 0.539 69 V N 0.230 120.146 119.914 0.003 0.000 2.638 69 V HA 0.666 4.786 4.120 -0.000 0.000 0.306 69 V C -0.324 175.771 176.094 0.001 0.000 1.052 69 V CA -0.543 61.758 62.300 0.003 0.000 0.885 69 V CB 1.537 33.359 31.823 -0.002 0.000 0.999 69 V HN 1.183 nan 8.190 nan 0.000 0.424 70 L N 4.449 125.677 121.223 0.007 0.000 2.313 70 L HA 0.547 4.887 4.340 -0.000 0.000 0.283 70 L C 0.553 177.426 176.870 0.004 0.000 1.013 70 L CA 0.777 55.622 54.840 0.008 0.000 0.816 70 L CB 1.637 43.709 42.059 0.021 0.000 1.236 70 L HN 0.748 nan 8.230 nan 0.000 0.419 71 Q N 2.555 122.355 119.800 0.000 0.000 2.422 71 Q HA 0.226 4.566 4.340 -0.000 0.000 0.255 71 Q C -0.154 175.846 176.000 0.001 0.000 0.864 71 Q CA -0.106 55.696 55.803 -0.001 0.000 0.968 71 Q CB 0.646 29.381 28.738 -0.005 0.000 1.130 71 Q HN 0.571 nan 8.270 nan 0.000 0.556 72 K N 2.077 122.479 120.400 0.003 0.000 2.414 72 K HA -0.020 4.300 4.320 -0.000 0.000 0.272 72 K C -0.371 176.235 176.600 0.011 0.000 0.993 72 K CA 0.204 56.495 56.287 0.007 0.000 0.964 72 K CB 0.305 32.811 32.500 0.010 0.000 0.925 72 K HN -0.062 nan 8.250 nan 0.000 0.487 73 D N 2.910 123.316 120.400 0.010 0.000 2.522 73 D HA 0.163 4.803 4.640 -0.000 0.000 0.218 73 D C -0.785 175.525 176.300 0.017 0.000 1.149 73 D CA -0.565 53.441 54.000 0.010 0.000 0.981 73 D CB 0.097 40.900 40.800 0.005 0.000 1.041 73 D HN 0.261 nan 8.370 nan 0.000 0.518 74 V N 0.233 120.162 119.914 0.025 0.000 3.046 74 V HA 0.704 4.824 4.120 -0.000 0.000 0.316 74 V C 0.265 176.385 176.094 0.043 0.000 1.104 74 V CA -0.891 61.431 62.300 0.037 0.000 1.006 74 V CB 1.763 33.615 31.823 0.048 0.000 1.058 74 V HN 0.237 nan 8.190 nan 0.000 0.440 75 T N 2.081 116.669 114.554 0.056 0.000 2.743 75 T HA 0.599 4.949 4.350 -0.000 0.000 0.292 75 T C -0.352 174.412 174.700 0.106 0.000 0.972 75 T CA -0.198 61.943 62.100 0.067 0.000 0.967 75 T CB 1.053 69.961 68.868 0.066 0.000 0.926 75 T HN 0.659 nan 8.240 nan 0.000 0.459 76 V N 3.116 123.112 119.914 0.138 0.000 2.370 76 V HA 0.713 4.833 4.120 -0.000 0.000 0.283 76 V C 0.214 176.498 176.094 0.316 0.000 1.023 76 V CA -0.984 61.447 62.300 0.217 0.000 0.857 76 V CB 1.235 33.224 31.823 0.276 0.000 0.985 76 V HN 1.022 nan 8.190 nan 0.000 0.443 77 A N 4.316 127.285 122.820 0.250 0.000 2.271 77 A HA 0.955 5.275 4.320 -0.000 0.000 0.317 77 A C 0.007 177.659 177.584 0.114 0.000 1.245 77 A CA -0.045 52.138 52.037 0.243 0.000 0.857 77 A CB 1.050 20.176 19.000 0.210 0.000 1.175 77 A HN 1.365 nan 8.150 nan 0.000 0.512 78 A N 1.836 124.646 122.820 -0.017 0.000 2.594 78 A HA 0.630 4.950 4.320 -0.000 0.000 0.291 78 A C 0.651 178.073 177.584 -0.271 0.000 1.105 78 A CA -0.194 51.656 52.037 -0.313 0.000 0.694 78 A CB 0.294 18.816 19.000 -0.797 0.000 1.291 78 A HN 1.052 nan 8.150 nan 0.000 0.410 79 V N 0.192 119.968 119.914 -0.230 0.000 2.407 79 V HA 0.008 4.128 4.120 -0.000 0.000 0.248 79 V C 0.703 176.716 176.094 -0.135 0.000 1.055 79 V CA 2.692 64.910 62.300 -0.137 0.000 1.049 79 V CB -0.680 31.083 31.823 -0.100 0.000 0.662 79 V HN 0.935 nan 8.190 nan 0.000 0.455 80 D N -3.063 117.164 120.400 -0.289 0.000 2.694 80 D HA 0.412 5.052 4.640 -0.000 0.000 0.260 80 D C -1.705 174.337 176.300 -0.430 0.000 1.250 80 D CA -0.578 53.313 54.000 -0.182 0.000 0.763 80 D CB 1.398 42.179 40.800 -0.031 0.000 1.311 80 D HN -0.077 nan 8.370 nan 0.000 0.420 81 F N 0.374 120.334 119.950 0.016 0.000 2.588 81 F HA 0.502 5.029 4.527 -0.000 0.000 0.314 81 F C 0.840 176.649 175.800 0.015 0.000 1.069 81 F CA -0.871 57.139 58.000 0.017 0.000 0.931 81 F CB 1.834 40.843 39.000 0.015 0.000 1.260 81 F HN 0.212 nan 8.300 nan 0.000 0.465 82 S N 0.140 115.958 115.700 0.197 0.000 2.608 82 S HA 0.391 4.861 4.470 -0.000 0.000 0.261 82 S C 1.242 175.912 174.600 0.117 0.000 1.314 82 S CA -0.182 58.089 58.200 0.118 0.000 0.992 82 S CB 1.066 64.315 63.200 0.082 0.000 0.935 82 S HN 0.955 nan 8.310 nan 0.000 0.564 83 G N 0.561 109.404 108.800 0.072 0.000 2.446 83 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 83 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 83 G C 1.254 176.178 174.900 0.039 0.000 1.168 83 G CA 1.313 46.441 45.100 0.048 0.000 0.771 83 G HN 0.734 nan 8.290 nan 0.000 0.551 84 T N 1.514 116.093 114.554 0.042 0.000 2.777 84 T HA 0.079 4.429 4.350 -0.000 0.000 0.266 84 T C 2.839 177.566 174.700 0.044 0.000 1.040 84 T CA 1.447 63.568 62.100 0.034 0.000 1.141 84 T CB -0.411 68.476 68.868 0.032 0.000 0.868 84 T HN 0.386 nan 8.240 nan 0.000 0.444 85 A N 1.637 124.505 122.820 0.079 0.000 1.873 85 A HA -0.231 4.088 4.320 -0.000 0.000 0.218 85 A C 2.179 179.810 177.584 0.078 0.000 1.193 85 A CA 2.257 54.364 52.037 0.117 0.000 0.629 85 A CB -0.842 18.282 19.000 0.206 0.000 0.826 85 A HN 0.637 nan 8.150 nan 0.000 0.447 86 E N -1.158 119.065 120.200 0.040 0.000 2.160 86 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 86 E C 1.901 178.438 176.600 -0.105 0.000 0.991 86 E CA 1.637 57.947 56.400 -0.150 0.000 0.810 86 E CB -0.158 29.437 29.700 -0.175 0.000 0.742 86 E HN 0.585 nan 8.360 nan 0.000 0.466 87 T N 0.545 115.074 114.554 -0.040 0.000 2.732 87 T HA -0.069 4.281 4.350 -0.000 0.000 0.261 87 T C 1.660 176.346 174.700 -0.024 0.000 1.040 87 T CA 1.217 63.298 62.100 -0.032 0.000 1.145 87 T CB -0.059 68.801 68.868 -0.013 0.000 0.866 87 T HN 0.150 nan 8.240 nan 0.000 0.427 88 K N 0.650 121.046 120.400 -0.006 0.000 2.057 88 K HA 0.017 4.337 4.320 -0.000 0.000 0.207 88 K C 2.236 178.833 176.600 -0.005 0.000 1.049 88 K CA 1.096 57.383 56.287 0.000 0.000 0.931 88 K CB -0.334 32.175 32.500 0.015 0.000 0.714 88 K HN 0.339 nan 8.250 nan 0.000 0.440 89 I N 1.488 122.053 120.570 -0.009 0.000 2.142 89 I HA -0.272 3.898 4.170 -0.000 0.000 0.240 89 I C 1.785 177.879 176.117 -0.038 0.000 1.078 89 I CA 1.216 62.507 61.300 -0.015 0.000 1.343 89 I CB -0.322 37.667 38.000 -0.018 0.000 1.046 89 I HN 0.124 nan 8.210 nan 0.000 0.405 90 D N 0.620 120.980 120.400 -0.068 0.000 2.221 90 D HA -0.201 4.439 4.640 -0.000 0.000 0.204 90 D C 2.246 178.524 176.300 -0.037 0.000 0.982 90 D CA 1.136 55.098 54.000 -0.064 0.000 0.857 90 D CB -0.195 40.558 40.800 -0.078 0.000 0.934 90 D HN 0.485 nan 8.370 nan 0.000 0.475 91 Q N -0.143 119.641 119.800 -0.027 0.000 2.084 91 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 91 Q C 2.205 178.197 176.000 -0.013 0.000 0.978 91 Q CA 1.465 57.257 55.803 -0.018 0.000 0.844 91 Q CB 0.154 28.885 28.738 -0.012 0.000 0.898 91 Q HN 0.363 nan 8.270 nan 0.000 0.426 92 V N -5.156 114.752 119.914 -0.010 0.000 3.605 92 V HA 0.488 4.607 4.120 -0.000 0.000 0.284 92 V C 0.610 176.702 176.094 -0.003 0.000 1.386 92 V CA 0.534 62.831 62.300 -0.005 0.000 1.053 92 V CB 0.687 32.510 31.823 -0.001 0.000 0.857 92 V HN 0.263 nan 8.190 nan 0.000 0.436 93 G N 0.116 108.912 108.800 -0.007 0.000 3.159 93 G HA2 0.573 4.533 3.960 -0.000 0.000 0.150 93 G HA3 0.573 4.533 3.960 -0.000 0.000 0.150 93 G C -1.304 173.586 174.900 -0.017 0.000 1.193 93 G CA 0.204 45.301 45.100 -0.004 0.000 1.177 93 G HN 0.377 nan 8.290 nan 0.000 0.635 94 E N -0.806 119.384 120.200 -0.017 0.000 2.354 94 E HA 0.569 4.919 4.350 -0.000 0.000 0.283 94 E C -1.177 175.383 176.600 -0.066 0.000 0.938 94 E CA -0.839 55.535 56.400 -0.043 0.000 0.777 94 E CB 2.025 31.711 29.700 -0.023 0.000 1.222 94 E HN 0.762 nan 8.360 nan 0.000 0.423 95 A N 3.197 125.911 122.820 -0.177 0.000 2.276 95 A HA 0.667 4.987 4.320 -0.000 0.000 0.316 95 A C -0.989 176.434 177.584 -0.267 0.000 1.229 95 A CA -0.447 51.361 52.037 -0.382 0.000 0.851 95 A CB 1.101 19.596 19.000 -0.841 0.000 1.165 95 A HN 0.315 nan 8.150 nan 0.000 0.513 96 V N 2.054 121.953 119.914 -0.025 0.000 2.876 96 V HA 0.565 4.685 4.120 -0.000 0.000 0.312 96 V C 0.457 176.714 176.094 0.271 0.000 1.085 96 V CA -0.299 62.052 62.300 0.085 0.000 0.945 96 V CB 2.502 34.376 31.823 0.086 0.000 1.017 96 V HN 1.140 nan 8.190 nan 0.000 0.428 97 S N 3.379 119.183 115.700 0.173 0.000 2.584 97 S HA 0.344 4.814 4.470 -0.000 0.000 0.273 97 S C 0.803 175.435 174.600 0.055 0.000 1.311 97 S CA -0.438 57.861 58.200 0.165 0.000 1.034 97 S CB 1.130 64.387 63.200 0.094 0.000 0.939 97 S HN 0.473 nan 8.310 nan 0.000 0.513 98 L N 1.953 123.176 121.223 0.001 0.000 2.189 98 L HA -0.067 4.273 4.340 -0.000 0.000 0.214 98 L C 2.342 179.087 176.870 -0.207 0.000 1.097 98 L CA 1.767 56.537 54.840 -0.117 0.000 0.764 98 L CB -1.204 40.775 42.059 -0.133 0.000 0.900 98 L HN 0.788 nan 8.230 nan 0.000 0.436 99 E N -1.138 118.988 120.200 -0.124 0.000 2.106 99 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 99 E C 2.209 178.740 176.600 -0.116 0.000 0.984 99 E CA 1.042 57.364 56.400 -0.130 0.000 0.806 99 E CB -0.200 29.457 29.700 -0.071 0.000 0.750 99 E HN 0.560 nan 8.360 nan 0.000 0.458 100 Q N 0.126 119.887 119.800 -0.064 0.000 2.049 100 Q HA -0.002 4.337 4.340 -0.000 0.000 0.198 100 Q C 2.316 178.290 176.000 -0.042 0.000 0.971 100 Q CA 1.175 56.956 55.803 -0.037 0.000 0.833 100 Q CB -0.223 28.514 28.738 -0.001 0.000 0.896 100 Q HN 0.297 nan 8.270 nan 0.000 0.434 101 A N 1.386 124.178 122.820 -0.047 0.000 1.883 101 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 101 A C 2.082 179.612 177.584 -0.089 0.000 1.186 101 A CA 1.389 53.425 52.037 -0.003 0.000 0.624 101 A CB -0.813 18.216 19.000 0.048 0.000 0.822 101 A HN 0.328 nan 8.150 nan 0.000 0.444 102 I N -0.772 119.560 120.570 -0.396 0.000 2.335 102 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 102 I C 2.523 178.541 176.117 -0.164 0.000 1.129 102 I CA 1.750 62.733 61.300 -0.529 0.000 1.402 102 I CB -0.252 37.347 38.000 -0.669 0.000 1.069 102 I HN 0.531 nan 8.210 nan 0.000 0.424 103 E N 0.838 120.977 120.200 -0.101 0.000 2.170 103 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 103 E C 1.638 178.248 176.600 0.017 0.000 0.981 103 E CA 0.611 56.991 56.400 -0.034 0.000 0.830 103 E CB 0.221 29.900 29.700 -0.036 0.000 0.775 103 E HN 0.485 nan 8.360 nan 0.000 0.470 104 N N 0.852 119.575 118.700 0.037 0.000 2.416 104 N HA -0.084 4.656 4.740 -0.000 0.000 0.177 104 N C 0.408 175.983 175.510 0.107 0.000 1.036 104 N CA 0.598 53.687 53.050 0.064 0.000 0.901 104 N CB 0.154 38.679 38.487 0.064 0.000 0.976 104 N HN 0.037 nan 8.380 nan 0.000 0.444 105 N N 0.526 119.328 118.700 0.169 0.000 2.687 105 N HA 0.171 4.911 4.740 -0.000 0.000 0.275 105 N C -2.162 173.579 175.510 0.385 0.000 1.789 105 N CA -1.654 51.542 53.050 0.243 0.000 0.806 105 N CB 0.899 39.550 38.487 0.272 0.000 1.256 105 N HN -0.142 nan 8.380 nan 0.000 0.500 106 P HA -0.144 nan 4.420 nan 0.000 0.217 106 P C 0.385 177.904 177.300 0.365 0.000 1.148 106 P CA 1.292 64.583 63.100 0.319 0.000 0.828 106 P CB 0.542 32.332 31.700 0.149 0.000 0.783 107 E N -0.585 119.736 120.200 0.202 0.000 2.418 107 E HA 0.158 4.508 4.350 -0.000 0.000 0.197 107 E C 1.364 177.937 176.600 -0.045 0.000 1.026 107 E CA 0.668 57.115 56.400 0.079 0.000 0.862 107 E CB -1.204 28.521 29.700 0.042 0.000 0.799 107 E HN 0.272 nan 8.360 nan 0.000 0.518 108 G N 1.569 110.364 108.800 -0.008 0.000 2.371 108 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.299 108 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.299 108 G C 0.127 174.835 174.900 -0.320 0.000 1.014 108 G CA 0.531 45.377 45.100 -0.424 0.000 1.097 108 G HN 0.351 nan 8.290 nan 0.000 0.512 109 S N -0.129 115.497 115.700 -0.123 0.000 2.687 109 S HA 0.646 5.116 4.470 -0.000 0.000 0.283 109 S C 0.523 175.085 174.600 -0.064 0.000 1.170 109 S CA -0.234 57.873 58.200 -0.154 0.000 1.008 109 S CB 1.095 64.237 63.200 -0.096 0.000 1.026 109 S HN 0.921 nan 8.310 nan 0.000 0.541 110 H N -1.578 117.455 119.070 -0.063 0.000 2.591 110 H HA -0.107 4.449 4.556 -0.000 0.000 0.325 110 H C -0.889 174.415 175.328 -0.041 0.000 1.096 110 H CA 0.662 56.687 56.048 -0.039 0.000 1.108 110 H CB -1.749 28.005 29.762 -0.014 0.000 1.590 110 H HN 0.498 nan 8.280 nan 0.000 0.399 111 V N 1.273 121.166 119.914 -0.034 0.000 2.925 111 V HA 0.546 4.666 4.120 -0.000 0.000 0.311 111 V C -0.197 175.865 176.094 -0.054 0.000 1.104 111 V CA -0.927 61.347 62.300 -0.045 0.000 0.954 111 V CB 2.893 34.623 31.823 -0.155 0.000 1.022 111 V HN 0.500 nan 8.190 nan 0.000 0.427 112 R N 3.843 124.333 120.500 -0.015 0.000 2.451 112 R HA 0.670 5.010 4.340 -0.000 0.000 0.307 112 R C -1.695 174.602 176.300 -0.006 0.000 0.965 112 R CA -0.304 55.789 56.100 -0.012 0.000 0.865 112 R CB 1.765 32.077 30.300 0.020 0.000 1.174 112 R HN 0.474 nan 8.270 nan 0.000 0.455 113 V N 6.367 126.263 119.914 -0.030 0.000 2.508 113 V HA 0.310 4.430 4.120 -0.000 0.000 0.281 113 V C 0.106 176.192 176.094 -0.014 0.000 1.041 113 V CA -0.099 62.189 62.300 -0.020 0.000 1.016 113 V CB 0.952 32.751 31.823 -0.039 0.000 0.984 113 V HN 0.619 nan 8.190 nan 0.000 0.478 114 I N 6.242 126.816 120.570 0.007 0.000 2.582 114 I HA 0.661 4.831 4.170 -0.000 0.000 0.292 114 I C -0.031 176.093 176.117 0.011 0.000 1.066 114 I CA -0.508 60.801 61.300 0.016 0.000 1.053 114 I CB 2.006 40.043 38.000 0.062 0.000 1.241 114 I HN 0.811 nan 8.210 nan 0.000 0.421 115 R N 0.000 120.504 120.500 0.006 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.105 56.100 0.008 0.000 0.921 115 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535