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 1vqk_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 0.000 174.603 174.600 0.004 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.201 63.200 0.001 0.000 0.593 2 K N 0.780 121.186 120.400 0.010 0.000 2.219 2 K HA 0.436 4.756 4.320 -0.000 0.000 0.258 2 K C 0.885 177.489 176.600 0.006 0.000 1.008 2 K CA -0.222 56.072 56.287 0.011 0.000 0.928 2 K CB 1.006 33.520 32.500 0.023 0.000 0.983 2 K HN 0.357 nan 8.250 nan 0.000 0.484 3 T N 0.095 114.651 114.554 0.004 0.000 3.000 3 T HA -0.028 4.322 4.350 -0.000 0.000 0.248 3 T C 0.373 175.076 174.700 0.004 0.000 1.034 3 T CA 0.058 62.159 62.100 0.002 0.000 1.060 3 T CB 0.042 68.909 68.868 -0.002 0.000 0.983 3 T HN 0.427 nan 8.240 nan 0.000 0.482 4 N N 2.368 121.072 118.700 0.007 0.000 2.420 4 N HA 0.136 4.876 4.740 -0.000 0.000 0.262 4 N C -2.091 173.424 175.510 0.008 0.000 1.144 4 N CA -1.736 51.319 53.050 0.008 0.000 0.952 4 N CB 1.706 40.201 38.487 0.012 0.000 1.081 4 N HN 0.053 nan 8.380 nan 0.000 0.480 5 P HA -0.060 nan 4.420 nan 0.000 0.218 5 P C 0.931 178.232 177.300 0.001 0.000 1.149 5 P CA 1.235 64.337 63.100 0.003 0.000 0.817 5 P CB 0.338 32.038 31.700 0.001 0.000 0.785 6 R N -1.044 119.457 120.500 0.002 0.000 2.090 6 R HA -0.036 4.304 4.340 -0.000 0.000 0.228 6 R C 2.130 178.429 176.300 -0.001 0.000 1.110 6 R CA 0.813 56.913 56.100 -0.001 0.000 0.973 6 R CB -1.226 29.076 30.300 0.002 0.000 0.869 6 R HN 0.187 nan 8.270 nan 0.000 0.440 7 L N 0.881 122.108 121.223 0.006 0.000 2.093 7 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 7 L C 1.987 178.861 176.870 0.006 0.000 1.085 7 L CA 1.720 56.566 54.840 0.011 0.000 0.755 7 L CB -0.337 41.740 42.059 0.030 0.000 0.904 7 L HN -0.035 nan 8.230 nan 0.000 0.435 8 S N -1.025 114.679 115.700 0.006 0.000 2.368 8 S HA -0.142 4.327 4.470 -0.000 0.000 0.224 8 S C 2.001 176.598 174.600 -0.005 0.000 1.029 8 S CA 1.386 59.588 58.200 0.004 0.000 0.988 8 S CB -0.248 62.955 63.200 0.004 0.000 0.838 8 S HN 0.552 nan 8.310 nan 0.000 0.462 9 S N 1.616 117.310 115.700 -0.009 0.000 2.368 9 S HA -0.034 4.436 4.470 -0.000 0.000 0.224 9 S C 1.817 176.399 174.600 -0.029 0.000 1.029 9 S CA 0.879 59.069 58.200 -0.017 0.000 0.988 9 S CB -0.468 62.722 63.200 -0.017 0.000 0.838 9 S HN 0.361 nan 8.310 nan 0.000 0.462 10 L N 2.214 123.418 121.223 -0.032 0.000 2.012 10 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 10 L C 1.901 178.741 176.870 -0.051 0.000 1.073 10 L CA 1.682 56.491 54.840 -0.052 0.000 0.748 10 L CB -0.683 41.347 42.059 -0.047 0.000 0.891 10 L HN 0.299 nan 8.230 nan 0.000 0.431 11 I N -0.463 120.090 120.570 -0.028 0.000 2.286 11 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 11 I C 2.542 178.651 176.117 -0.015 0.000 1.115 11 I CA 1.155 62.444 61.300 -0.017 0.000 1.392 11 I CB -0.627 37.372 38.000 -0.001 0.000 1.065 11 I HN 0.401 nan 8.210 nan 0.000 0.418 12 A N 0.477 123.287 122.820 -0.016 0.000 1.898 12 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 12 A C 1.930 179.499 177.584 -0.024 0.000 1.181 12 A CA 1.791 53.820 52.037 -0.013 0.000 0.620 12 A CB -0.455 18.538 19.000 -0.012 0.000 0.819 12 A HN 0.334 nan 8.150 nan 0.000 0.442 13 D N 0.116 120.489 120.400 -0.045 0.000 2.144 13 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 13 D C 1.910 178.156 176.300 -0.090 0.000 0.978 13 D CA 0.818 54.777 54.000 -0.070 0.000 0.833 13 D CB -0.376 40.368 40.800 -0.095 0.000 0.961 13 D HN 0.420 nan 8.370 nan 0.000 0.470 14 L N 0.540 121.708 121.223 -0.091 0.000 2.079 14 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 14 L C 2.305 179.197 176.870 0.036 0.000 1.081 14 L CA 1.257 56.055 54.840 -0.070 0.000 0.752 14 L CB -0.105 41.940 42.059 -0.023 0.000 0.896 14 L HN -0.014 nan 8.230 nan 0.000 0.433 15 K N -1.309 119.107 120.400 0.026 0.000 2.116 15 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 15 K C 2.356 178.982 176.600 0.043 0.000 1.052 15 K CA 1.135 57.450 56.287 0.045 0.000 0.952 15 K CB -0.130 32.387 32.500 0.027 0.000 0.729 15 K HN 0.054 nan 8.250 nan 0.000 0.446 16 S N 0.835 116.546 115.700 0.019 0.000 2.370 16 S HA -0.180 4.290 4.470 -0.000 0.000 0.226 16 S C 2.050 176.672 174.600 0.037 0.000 1.033 16 S CA 1.385 59.595 58.200 0.017 0.000 1.011 16 S CB -0.199 62.999 63.200 -0.003 0.000 0.852 16 S HN 0.397 nan 8.310 nan 0.000 0.457 17 A N 1.159 124.003 122.820 0.040 0.000 1.877 17 A HA 0.188 4.508 4.320 -0.000 0.000 0.216 17 A C 2.415 180.117 177.584 0.196 0.000 1.186 17 A CA 1.827 53.923 52.037 0.099 0.000 0.620 17 A CB -1.308 17.707 19.000 0.025 0.000 0.822 17 A HN 0.693 nan 8.150 nan 0.000 0.443 18 A N -0.375 122.575 122.820 0.216 0.000 1.972 18 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 18 A C 2.228 179.868 177.584 0.093 0.000 1.169 18 A CA 1.520 53.664 52.037 0.178 0.000 0.635 18 A CB -0.363 18.735 19.000 0.164 0.000 0.810 18 A HN 0.568 nan 8.150 nan 0.000 0.446 19 R N -0.814 119.730 120.500 0.073 0.000 2.127 19 R HA 0.078 4.418 4.340 -0.000 0.000 0.217 19 R C 1.931 178.256 176.300 0.041 0.000 1.074 19 R CA 1.253 57.380 56.100 0.046 0.000 0.991 19 R CB -0.067 30.254 30.300 0.035 0.000 0.895 19 R HN 0.432 nan 8.270 nan 0.000 0.450 20 S N -0.310 115.420 115.700 0.050 0.000 2.503 20 S HA 0.161 4.631 4.470 -0.000 0.000 0.215 20 S C 0.397 175.027 174.600 0.049 0.000 1.003 20 S CA -0.023 58.203 58.200 0.042 0.000 0.910 20 S CB 0.616 63.838 63.200 0.036 0.000 0.790 20 S HN 0.063 nan 8.310 nan 0.000 0.514 21 S N 0.012 115.755 115.700 0.071 0.000 2.638 21 S HA 0.569 5.039 4.470 -0.000 0.000 0.302 21 S C 0.436 175.067 174.600 0.053 0.000 1.096 21 S CA -0.830 57.413 58.200 0.072 0.000 0.953 21 S CB 1.547 64.816 63.200 0.115 0.000 1.107 21 S HN 0.290 nan 8.310 nan 0.000 0.503 22 G N 0.703 109.520 108.800 0.029 0.000 3.284 22 G HA2 0.448 4.408 3.960 -0.000 0.000 0.251 22 G HA3 0.448 4.408 3.960 -0.000 0.000 0.251 22 G C 0.195 175.070 174.900 -0.041 0.000 0.913 22 G CA -0.350 44.746 45.100 -0.006 0.000 1.947 22 G HN 0.754 nan 8.290 nan 0.000 0.635 23 G N -0.648 108.132 108.800 -0.033 0.000 2.730 23 G HA2 0.536 4.496 3.960 -0.000 0.000 0.291 23 G HA3 0.536 4.496 3.960 -0.000 0.000 0.291 23 G C 0.436 175.258 174.900 -0.130 0.000 1.456 23 G CA 0.277 45.289 45.100 -0.146 0.000 0.996 23 G HN 0.413 nan 8.290 nan 0.000 0.528 24 A N 2.103 124.822 122.820 -0.169 0.000 2.147 24 A HA 0.252 4.572 4.320 -0.000 0.000 0.211 24 A C 2.359 179.859 177.584 -0.140 0.000 1.160 24 A CA 1.391 53.362 52.037 -0.111 0.000 0.781 24 A CB -0.129 18.815 19.000 -0.093 0.000 0.842 24 A HN 1.283 nan 8.150 nan 0.000 0.475 25 V N -3.628 116.106 119.914 -0.301 0.000 2.358 25 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 25 V C 2.150 178.198 176.094 -0.076 0.000 1.047 25 V CA 1.455 63.576 62.300 -0.300 0.000 1.035 25 V CB -1.675 29.799 31.823 -0.581 0.000 0.658 25 V HN 0.703 nan 8.190 nan 0.000 0.452 26 W N 1.540 122.829 121.300 -0.018 0.000 2.338 26 W HA -0.000 4.660 4.660 -0.000 0.000 0.304 26 W C 2.698 179.205 176.519 -0.021 0.000 1.212 26 W CA 0.600 57.934 57.345 -0.018 0.000 1.264 26 W CB -0.736 28.717 29.460 -0.011 0.000 1.142 26 W HN 0.376 nan 8.180 nan 0.000 0.512 27 G N -0.472 108.452 108.800 0.205 0.000 2.448 27 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 27 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 27 G C 0.845 175.785 174.900 0.067 0.000 1.135 27 G CA 1.378 46.544 45.100 0.109 0.000 0.784 27 G HN 0.210 nan 8.290 nan 0.000 0.543 28 D N -0.154 120.276 120.400 0.050 0.000 2.091 28 D HA -0.077 4.563 4.640 -0.000 0.000 0.199 28 D C 2.640 178.958 176.300 0.030 0.000 0.980 28 D CA 0.699 54.710 54.000 0.018 0.000 0.831 28 D CB -0.063 40.727 40.800 -0.017 0.000 0.987 28 D HN 0.054 nan 8.370 nan 0.000 0.460 29 V N 0.714 120.669 119.914 0.069 0.000 2.469 29 V HA -0.241 3.879 4.120 -0.000 0.000 0.251 29 V C 2.389 178.498 176.094 0.024 0.000 1.064 29 V CA 1.749 64.085 62.300 0.059 0.000 1.066 29 V CB -0.763 31.154 31.823 0.157 0.000 0.667 29 V HN 0.321 nan 8.190 nan 0.000 0.461 30 A N -0.497 122.355 122.820 0.053 0.000 1.877 30 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 30 A C 2.177 179.767 177.584 0.009 0.000 1.186 30 A CA 1.852 53.905 52.037 0.026 0.000 0.620 30 A CB -0.487 18.540 19.000 0.045 0.000 0.822 30 A HN 0.595 nan 8.150 nan 0.000 0.443 31 E N -1.087 119.122 120.200 0.015 0.000 2.153 31 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 31 E C 2.276 178.878 176.600 0.004 0.000 0.988 31 E CA 1.254 57.661 56.400 0.012 0.000 0.811 31 E CB -0.075 29.632 29.700 0.011 0.000 0.746 31 E HN 0.436 nan 8.360 nan 0.000 0.466 32 R N 1.072 121.560 120.500 -0.019 0.000 2.093 32 R HA -0.025 4.315 4.340 -0.000 0.000 0.224 32 R C 1.930 178.164 176.300 -0.110 0.000 1.101 32 R CA 1.055 57.129 56.100 -0.044 0.000 0.979 32 R CB -0.462 29.797 30.300 -0.068 0.000 0.877 32 R HN 0.164 nan 8.270 nan 0.000 0.441 33 L N 0.228 121.352 121.223 -0.166 0.000 2.291 33 L HA -0.008 4.332 4.340 -0.000 0.000 0.214 33 L C 1.871 178.783 176.870 0.071 0.000 1.120 33 L CA 1.174 55.863 54.840 -0.251 0.000 0.799 33 L CB -0.344 41.614 42.059 -0.168 0.000 0.925 33 L HN 0.293 nan 8.230 nan 0.000 0.446 34 E N 0.072 120.307 120.200 0.058 0.000 2.274 34 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 34 E C 0.557 177.224 176.600 0.113 0.000 0.996 34 E CA 0.321 56.768 56.400 0.079 0.000 0.840 34 E CB 0.296 30.022 29.700 0.042 0.000 0.772 34 E HN 0.403 nan 8.360 nan 0.000 0.491 35 K N 1.265 121.753 120.400 0.147 0.000 2.180 35 K HA 0.130 4.450 4.320 -0.000 0.000 0.251 35 K C -2.486 174.206 176.600 0.153 0.000 1.014 35 K CA -1.711 54.657 56.287 0.136 0.000 0.913 35 K CB 0.054 32.630 32.500 0.126 0.000 1.008 35 K HN -0.181 nan 8.250 nan 0.000 0.490 36 P HA -0.006 nan 4.420 nan 0.000 0.266 36 P C 0.021 177.160 177.300 -0.268 0.000 1.195 36 P CA 0.260 63.315 63.100 -0.075 0.000 0.768 36 P CB 0.492 32.166 31.700 -0.044 0.000 0.838 37 R N 2.726 122.955 120.500 -0.451 0.000 2.119 37 R HA -0.255 4.085 4.340 -0.000 0.000 0.246 37 R C 2.235 178.329 176.300 -0.344 0.000 1.146 37 R CA 2.023 57.708 56.100 -0.690 0.000 0.962 37 R CB -0.491 29.594 30.300 -0.359 0.000 0.863 37 R HN 0.577 nan 8.270 nan 0.000 0.442 38 R N 0.432 120.833 120.500 -0.165 0.000 2.200 38 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 38 R C 1.790 178.080 176.300 -0.017 0.000 1.127 38 R CA 1.867 57.926 56.100 -0.069 0.000 0.989 38 R CB -0.717 29.557 30.300 -0.044 0.000 0.869 38 R HN 0.253 nan 8.270 nan 0.000 0.459 39 T N -2.608 111.952 114.554 0.009 0.000 3.081 39 T HA 0.038 4.388 4.350 -0.000 0.000 0.250 39 T C 0.492 175.297 174.700 0.175 0.000 1.100 39 T CA -0.280 61.870 62.100 0.083 0.000 1.038 39 T CB -0.387 68.535 68.868 0.091 0.000 0.962 39 T HN 0.368 nan 8.240 nan 0.000 0.516 40 H N 1.381 120.446 119.070 -0.008 0.000 2.790 40 H HA 0.475 5.031 4.556 -0.000 0.000 0.358 40 H C 0.728 176.048 175.328 -0.013 0.000 1.103 40 H CA -0.543 55.498 56.048 -0.011 0.000 1.426 40 H CB 0.650 30.403 29.762 -0.016 0.000 1.424 40 H HN 0.441 nan 8.280 nan 0.000 0.599 41 A N 2.734 125.602 122.820 0.080 0.000 2.462 41 A HA 0.088 4.408 4.320 -0.000 0.000 0.243 41 A C 0.004 177.604 177.584 0.028 0.000 1.076 41 A CA -0.174 51.883 52.037 0.033 0.000 0.773 41 A CB 0.132 19.131 19.000 -0.002 0.000 1.010 41 A HN 0.835 nan 8.150 nan 0.000 0.493 42 E N 1.476 121.689 120.200 0.022 0.000 2.580 42 E HA 0.405 4.755 4.350 -0.000 0.000 0.248 42 E C -1.450 175.159 176.600 0.016 0.000 1.018 42 E CA -0.340 56.069 56.400 0.015 0.000 0.775 42 E CB 1.627 31.339 29.700 0.020 0.000 1.378 42 E HN 0.402 nan 8.360 nan 0.000 0.401 43 V N 2.428 122.348 119.914 0.010 0.000 2.435 43 V HA 0.326 4.446 4.120 -0.000 0.000 0.290 43 V C 0.284 176.396 176.094 0.030 0.000 1.030 43 V CA -1.065 61.249 62.300 0.024 0.000 0.881 43 V CB 1.454 33.294 31.823 0.028 0.000 0.983 43 V HN 0.541 nan 8.190 nan 0.000 0.445 44 N N 2.584 121.306 118.700 0.036 0.000 2.495 44 N HA 0.428 5.168 4.740 -0.000 0.000 0.280 44 N C 1.137 176.672 175.510 0.042 0.000 1.168 44 N CA -0.575 52.498 53.050 0.037 0.000 0.978 44 N CB 2.161 40.666 38.487 0.030 0.000 1.191 44 N HN 0.519 nan 8.380 nan 0.000 0.497 45 L N 0.731 121.980 121.223 0.044 0.000 2.081 45 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 45 L C 2.375 179.257 176.870 0.021 0.000 1.080 45 L CA 1.469 56.334 54.840 0.042 0.000 0.754 45 L CB -0.798 41.285 42.059 0.039 0.000 0.893 45 L HN 0.696 nan 8.230 nan 0.000 0.433 46 G N -0.213 108.593 108.800 0.010 0.000 2.475 46 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.220 46 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.220 46 G C 1.797 176.676 174.900 -0.035 0.000 1.125 46 G CA 0.848 45.939 45.100 -0.015 0.000 0.755 46 G HN 0.311 nan 8.290 nan 0.000 0.565 47 R N -0.196 120.305 120.500 0.002 0.000 2.119 47 R HA 0.153 4.493 4.340 -0.000 0.000 0.222 47 R C 2.495 178.820 176.300 0.042 0.000 1.088 47 R CA 0.584 56.699 56.100 0.024 0.000 0.984 47 R CB -0.207 30.155 30.300 0.102 0.000 0.884 47 R HN 0.437 nan 8.270 nan 0.000 0.447 48 I N 0.554 121.153 120.570 0.049 0.000 2.252 48 I HA -0.198 3.971 4.170 -0.000 0.000 0.245 48 I C 2.264 178.395 176.117 0.024 0.000 1.102 48 I CA 1.084 62.423 61.300 0.065 0.000 1.385 48 I CB -0.227 37.816 38.000 0.070 0.000 1.064 48 I HN 0.180 nan 8.210 nan 0.000 0.414 49 E N 1.535 121.726 120.200 -0.015 0.000 2.110 49 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 49 E C 2.233 178.772 176.600 -0.102 0.000 0.988 49 E CA 1.417 57.793 56.400 -0.040 0.000 0.804 49 E CB -0.177 29.499 29.700 -0.041 0.000 0.745 49 E HN 0.253 nan 8.360 nan 0.000 0.458 50 R N -1.511 118.859 120.500 -0.218 0.000 2.153 50 R HA -0.045 4.295 4.340 -0.000 0.000 0.218 50 R C 0.922 176.915 176.300 -0.511 0.000 1.072 50 R CA 1.158 56.987 56.100 -0.452 0.000 0.990 50 R CB 0.035 29.880 30.300 -0.759 0.000 0.889 50 R HN 0.338 nan 8.270 nan 0.000 0.452 51 Y N -1.396 118.912 120.300 0.013 0.000 2.527 51 Y HA 0.436 4.986 4.550 -0.000 0.000 0.247 51 Y C 0.434 176.343 175.900 0.015 0.000 1.138 51 Y CA -0.595 57.512 58.100 0.012 0.000 1.228 51 Y CB 0.930 39.396 38.460 0.010 0.000 1.252 51 Y HN 0.033 nan 8.280 nan 0.000 0.531 52 A N 1.513 124.408 122.820 0.126 0.000 2.271 52 A HA 0.665 4.985 4.320 -0.000 0.000 0.288 52 A C -0.263 177.360 177.584 0.065 0.000 1.094 52 A CA -0.345 51.747 52.037 0.092 0.000 0.828 52 A CB 0.580 19.624 19.000 0.074 0.000 1.091 52 A HN 0.370 nan 8.150 nan 0.000 0.493 53 Q N 0.307 120.141 119.800 0.057 0.000 2.340 53 Q HA 0.495 4.835 4.340 -0.000 0.000 0.276 53 Q C -1.221 174.801 176.000 0.037 0.000 1.048 53 Q CA -0.747 55.082 55.803 0.043 0.000 0.832 53 Q CB 1.260 30.024 28.738 0.044 0.000 1.373 53 Q HN 0.689 nan 8.270 nan 0.000 0.409 54 E N 1.418 121.633 120.200 0.026 0.000 2.436 54 E HA -0.081 4.269 4.350 -0.000 0.000 0.262 54 E C -0.463 176.147 176.600 0.017 0.000 1.063 54 E CA 0.662 57.074 56.400 0.020 0.000 0.944 54 E CB 0.260 29.967 29.700 0.011 0.000 0.950 54 E HN 0.700 nan 8.360 nan 0.000 0.444 55 D N 1.107 121.514 120.400 0.012 0.000 3.012 55 D HA -0.211 4.429 4.640 -0.000 0.000 0.222 55 D C -0.328 175.981 176.300 0.014 0.000 1.167 55 D CA 1.227 55.226 54.000 -0.003 0.000 0.854 55 D CB -0.670 40.111 40.800 -0.031 0.000 1.107 55 D HN 0.536 nan 8.370 nan 0.000 0.421 56 E N 0.664 120.890 120.200 0.044 0.000 2.279 56 E HA 0.227 4.577 4.350 -0.000 0.000 0.252 56 E C -0.867 175.777 176.600 0.073 0.000 0.894 56 E CA -0.342 56.101 56.400 0.072 0.000 0.785 56 E CB 0.932 30.674 29.700 0.069 0.000 1.237 56 E HN -0.168 nan 8.360 nan 0.000 0.418 57 T N 2.847 117.453 114.554 0.087 0.000 2.829 57 T HA 0.047 4.397 4.350 -0.000 0.000 0.293 57 T C 0.194 174.949 174.700 0.093 0.000 0.970 57 T CA -0.109 62.050 62.100 0.098 0.000 1.168 57 T CB 0.546 69.492 68.868 0.130 0.000 0.911 57 T HN 0.205 nan 8.240 nan 0.000 0.535 58 V N 5.311 125.284 119.914 0.099 0.000 2.488 58 V HA 0.197 4.317 4.120 -0.000 0.000 0.277 58 V C 0.320 176.479 176.094 0.109 0.000 1.046 58 V CA -0.374 61.982 62.300 0.093 0.000 0.986 58 V CB 1.186 33.067 31.823 0.097 0.000 0.989 58 V HN 0.639 nan 8.190 nan 0.000 0.475 59 V N 6.349 126.316 119.914 0.089 0.000 2.378 59 V HA 0.367 4.487 4.120 -0.000 0.000 0.288 59 V C -0.167 175.963 176.094 0.060 0.000 1.016 59 V CA -0.493 61.873 62.300 0.109 0.000 0.840 59 V CB 1.946 33.854 31.823 0.142 0.000 0.994 59 V HN 0.603 nan 8.190 nan 0.000 0.431 60 V N 8.286 128.219 119.914 0.032 0.000 2.328 60 V HA 0.338 4.458 4.120 -0.000 0.000 0.278 60 V C -1.680 174.389 176.094 -0.041 0.000 1.021 60 V CA -1.473 60.817 62.300 -0.016 0.000 0.838 60 V CB 1.946 33.733 31.823 -0.061 0.000 0.999 60 V HN 0.761 nan 8.190 nan 0.000 0.447 61 P HA 0.255 nan 4.420 nan 0.000 0.237 61 P C 0.394 177.615 177.300 -0.133 0.000 1.723 61 P CA 0.587 63.640 63.100 -0.078 0.000 0.882 61 P CB 0.542 32.202 31.700 -0.066 0.000 1.810 62 G N -0.112 108.622 108.800 -0.111 0.000 2.704 62 G HA2 0.268 4.228 3.960 -0.000 0.000 0.118 62 G HA3 0.268 4.228 3.960 -0.000 0.000 0.118 62 G C -1.640 173.193 174.900 -0.112 0.000 1.197 62 G CA -0.427 44.624 45.100 -0.082 0.000 1.152 62 G HN 0.206 nan 8.290 nan 0.000 0.571 63 K N -0.014 120.331 120.400 -0.091 0.000 2.371 63 K HA 0.678 4.998 4.320 -0.000 0.000 0.251 63 K C -1.298 175.220 176.600 -0.136 0.000 0.934 63 K CA -0.567 55.631 56.287 -0.148 0.000 0.798 63 K CB 2.477 34.935 32.500 -0.070 0.000 1.204 63 K HN 0.266 nan 8.250 nan 0.000 0.427 64 V N 5.351 125.139 119.914 -0.210 0.000 2.439 64 V HA 0.379 4.498 4.120 -0.000 0.000 0.282 64 V C -0.020 176.092 176.094 0.030 0.000 1.039 64 V CA -0.718 61.540 62.300 -0.070 0.000 0.913 64 V CB 1.056 32.867 31.823 -0.020 0.000 0.983 64 V HN 0.667 nan 8.190 nan 0.000 0.460 65 L N 2.989 124.238 121.223 0.044 0.000 2.313 65 L HA 0.605 4.945 4.340 -0.000 0.000 0.268 65 L C 1.472 178.379 176.870 0.062 0.000 1.010 65 L CA -0.553 54.319 54.840 0.053 0.000 0.814 65 L CB 1.481 43.560 42.059 0.034 0.000 1.304 65 L HN 0.722 nan 8.230 nan 0.000 0.441 66 G N -0.058 108.776 108.800 0.055 0.000 3.088 66 G HA2 0.009 3.969 3.960 -0.000 0.000 0.212 66 G HA3 0.009 3.969 3.960 -0.000 0.000 0.212 66 G C 0.454 175.375 174.900 0.034 0.000 1.173 66 G CA -0.057 45.072 45.100 0.048 0.000 0.779 66 G HN 0.446 nan 8.290 nan 0.000 0.540 67 S N 0.003 115.721 115.700 0.030 0.000 2.580 67 S HA 0.584 5.054 4.470 -0.000 0.000 0.274 67 S C 0.838 175.449 174.600 0.019 0.000 1.329 67 S CA 0.558 58.771 58.200 0.021 0.000 1.036 67 S CB 0.992 64.204 63.200 0.019 0.000 0.919 67 S HN 1.264 nan 8.310 nan 0.000 0.515 68 G N 0.826 109.634 108.800 0.012 0.000 2.698 68 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.225 68 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.225 68 G C -1.222 173.682 174.900 0.007 0.000 1.345 68 G CA -0.571 44.533 45.100 0.007 0.000 0.871 68 G HN 0.919 nan 8.290 nan 0.000 0.540 69 V N 0.295 120.210 119.914 0.000 0.000 2.540 69 V HA 0.691 4.811 4.120 -0.000 0.000 0.302 69 V C -0.160 175.934 176.094 -0.001 0.000 1.035 69 V CA -0.572 61.729 62.300 0.001 0.000 0.873 69 V CB 1.509 33.330 31.823 -0.004 0.000 0.992 69 V HN 1.124 nan 8.190 nan 0.000 0.428 70 L N 4.486 125.713 121.223 0.005 0.000 2.313 70 L HA 0.534 4.874 4.340 -0.000 0.000 0.283 70 L C 0.532 177.404 176.870 0.004 0.000 1.013 70 L CA 0.722 55.566 54.840 0.007 0.000 0.816 70 L CB 1.730 43.801 42.059 0.020 0.000 1.236 70 L HN 0.740 nan 8.230 nan 0.000 0.419 71 Q N 2.552 122.352 119.800 0.000 0.000 2.422 71 Q HA 0.228 4.568 4.340 -0.000 0.000 0.255 71 Q C -0.215 175.786 176.000 0.002 0.000 0.864 71 Q CA -0.133 55.670 55.803 -0.001 0.000 0.968 71 Q CB 0.599 29.334 28.738 -0.005 0.000 1.130 71 Q HN 0.551 nan 8.270 nan 0.000 0.556 72 K N 2.430 122.832 120.400 0.003 0.000 2.489 72 K HA -0.036 4.284 4.320 -0.000 0.000 0.278 72 K C -0.370 176.237 176.600 0.012 0.000 1.000 72 K CA 0.146 56.437 56.287 0.008 0.000 1.012 72 K CB 0.288 32.795 32.500 0.011 0.000 0.903 72 K HN -0.028 nan 8.250 nan 0.000 0.485 73 D N 3.684 124.090 120.400 0.010 0.000 2.508 73 D HA 0.102 4.742 4.640 -0.000 0.000 0.224 73 D C -0.659 175.651 176.300 0.017 0.000 1.171 73 D CA -0.478 53.528 54.000 0.010 0.000 1.006 73 D CB -0.029 40.775 40.800 0.005 0.000 1.073 73 D HN 0.242 nan 8.370 nan 0.000 0.513 74 V N 0.257 120.186 119.914 0.025 0.000 2.919 74 V HA 0.674 4.794 4.120 -0.000 0.000 0.316 74 V C 0.333 176.454 176.094 0.044 0.000 1.077 74 V CA -0.901 61.422 62.300 0.037 0.000 0.977 74 V CB 1.792 33.644 31.823 0.048 0.000 1.039 74 V HN 0.204 nan 8.190 nan 0.000 0.441 75 T N 2.516 117.103 114.554 0.056 0.000 2.744 75 T HA 0.586 4.936 4.350 -0.000 0.000 0.291 75 T C -0.309 174.454 174.700 0.105 0.000 0.957 75 T CA -0.164 61.976 62.100 0.067 0.000 1.002 75 T CB 1.047 69.955 68.868 0.066 0.000 0.919 75 T HN 0.659 nan 8.240 nan 0.000 0.468 76 V N 3.151 123.147 119.914 0.138 0.000 2.398 76 V HA 0.718 4.838 4.120 -0.000 0.000 0.286 76 V C 0.182 176.464 176.094 0.314 0.000 1.026 76 V CA -0.981 61.449 62.300 0.217 0.000 0.868 76 V CB 1.315 33.306 31.823 0.279 0.000 0.982 76 V HN 1.012 nan 8.190 nan 0.000 0.443 77 A N 4.287 127.256 122.820 0.248 0.000 2.273 77 A HA 0.945 5.265 4.320 -0.000 0.000 0.315 77 A C -0.017 177.635 177.584 0.114 0.000 1.256 77 A CA -0.082 52.101 52.037 0.243 0.000 0.851 77 A CB 1.012 20.133 19.000 0.202 0.000 1.172 77 A HN 1.321 nan 8.150 nan 0.000 0.508 78 A N 1.839 124.649 122.820 -0.017 0.000 2.532 78 A HA 0.649 4.969 4.320 -0.000 0.000 0.290 78 A C 0.711 178.130 177.584 -0.277 0.000 1.143 78 A CA -0.214 51.623 52.037 -0.333 0.000 0.728 78 A CB 0.373 18.855 19.000 -0.864 0.000 1.317 78 A HN 1.052 nan 8.150 nan 0.000 0.414 79 V N 0.121 119.895 119.914 -0.233 0.000 2.407 79 V HA 0.020 4.140 4.120 -0.000 0.000 0.248 79 V C 0.675 176.690 176.094 -0.132 0.000 1.055 79 V CA 2.553 64.772 62.300 -0.134 0.000 1.049 79 V CB -0.725 31.040 31.823 -0.096 0.000 0.662 79 V HN 0.913 nan 8.190 nan 0.000 0.455 80 D N -2.809 117.421 120.400 -0.283 0.000 2.694 80 D HA 0.419 5.059 4.640 -0.000 0.000 0.260 80 D C -1.747 174.309 176.300 -0.407 0.000 1.250 80 D CA -0.580 53.316 54.000 -0.174 0.000 0.763 80 D CB 1.525 42.308 40.800 -0.029 0.000 1.311 80 D HN -0.066 nan 8.370 nan 0.000 0.420 81 F N 0.469 120.429 119.950 0.017 0.000 2.576 81 F HA 0.490 5.017 4.527 -0.000 0.000 0.313 81 F C 0.855 176.664 175.800 0.015 0.000 1.078 81 F CA -0.889 57.121 58.000 0.017 0.000 0.921 81 F CB 1.855 40.864 39.000 0.015 0.000 1.232 81 F HN 0.190 nan 8.300 nan 0.000 0.459 82 S N 0.175 115.991 115.700 0.193 0.000 2.600 82 S HA 0.374 4.844 4.470 -0.000 0.000 0.265 82 S C 1.254 175.924 174.600 0.117 0.000 1.325 82 S CA -0.204 58.066 58.200 0.117 0.000 1.002 82 S CB 1.144 64.392 63.200 0.080 0.000 0.921 82 S HN 0.964 nan 8.310 nan 0.000 0.554 83 G N 0.860 109.704 108.800 0.073 0.000 2.469 83 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 83 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 83 G C 1.251 176.174 174.900 0.039 0.000 1.150 83 G CA 1.380 46.509 45.100 0.048 0.000 0.763 83 G HN 0.739 nan 8.290 nan 0.000 0.561 84 T N 1.455 116.034 114.554 0.042 0.000 2.737 84 T HA 0.078 4.428 4.350 -0.000 0.000 0.265 84 T C 2.842 177.568 174.700 0.044 0.000 1.038 84 T CA 1.510 63.631 62.100 0.034 0.000 1.144 84 T CB -0.446 68.441 68.868 0.032 0.000 0.866 84 T HN 0.398 nan 8.240 nan 0.000 0.434 85 A N 1.631 124.497 122.820 0.078 0.000 1.859 85 A HA -0.241 4.078 4.320 -0.000 0.000 0.217 85 A C 2.164 179.794 177.584 0.078 0.000 1.198 85 A CA 2.308 54.412 52.037 0.112 0.000 0.629 85 A CB -0.934 18.184 19.000 0.197 0.000 0.830 85 A HN 0.633 nan 8.150 nan 0.000 0.446 86 E N -1.225 119.003 120.200 0.047 0.000 2.219 86 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 86 E C 1.907 178.446 176.600 -0.100 0.000 0.998 86 E CA 1.655 57.969 56.400 -0.143 0.000 0.818 86 E CB -0.163 29.425 29.700 -0.186 0.000 0.741 86 E HN 0.607 nan 8.360 nan 0.000 0.477 87 T N 0.454 114.985 114.554 -0.038 0.000 2.698 87 T HA -0.083 4.267 4.350 -0.000 0.000 0.260 87 T C 1.649 176.335 174.700 -0.023 0.000 1.044 87 T CA 1.299 63.381 62.100 -0.031 0.000 1.149 87 T CB -0.075 68.786 68.868 -0.012 0.000 0.864 87 T HN 0.155 nan 8.240 nan 0.000 0.419 88 K N 0.676 121.073 120.400 -0.005 0.000 2.032 88 K HA -0.042 4.278 4.320 -0.000 0.000 0.209 88 K C 2.262 178.860 176.600 -0.003 0.000 1.048 88 K CA 1.292 57.579 56.287 0.001 0.000 0.927 88 K CB -0.440 32.070 32.500 0.016 0.000 0.712 88 K HN 0.320 nan 8.250 nan 0.000 0.441 89 I N 1.603 122.170 120.570 -0.004 0.000 2.127 89 I HA -0.299 3.871 4.170 -0.000 0.000 0.241 89 I C 1.753 177.851 176.117 -0.032 0.000 1.075 89 I CA 1.328 62.623 61.300 -0.008 0.000 1.334 89 I CB -0.374 37.623 38.000 -0.005 0.000 1.040 89 I HN 0.146 nan 8.210 nan 0.000 0.405 90 D N 0.454 120.816 120.400 -0.062 0.000 2.265 90 D HA -0.191 4.449 4.640 -0.000 0.000 0.208 90 D C 2.242 178.521 176.300 -0.036 0.000 0.977 90 D CA 1.008 54.971 54.000 -0.062 0.000 0.871 90 D CB -0.143 40.609 40.800 -0.080 0.000 0.925 90 D HN 0.486 nan 8.370 nan 0.000 0.485 91 Q N -0.291 119.493 119.800 -0.026 0.000 2.046 91 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 91 Q C 2.219 178.212 176.000 -0.012 0.000 0.975 91 Q CA 1.415 57.208 55.803 -0.017 0.000 0.836 91 Q CB 0.150 28.881 28.738 -0.012 0.000 0.896 91 Q HN 0.357 nan 8.270 nan 0.000 0.428 92 V N -4.348 115.561 119.914 -0.008 0.000 3.660 92 V HA 0.440 4.560 4.120 -0.000 0.000 0.276 92 V C 0.644 176.737 176.094 -0.003 0.000 1.317 92 V CA 0.671 62.968 62.300 -0.004 0.000 1.097 92 V CB 0.481 32.304 31.823 -0.000 0.000 0.863 92 V HN 0.293 nan 8.190 nan 0.000 0.438 93 G N -0.010 108.786 108.800 -0.006 0.000 3.008 93 G HA2 0.550 4.510 3.960 -0.000 0.000 0.148 93 G HA3 0.550 4.510 3.960 -0.000 0.000 0.148 93 G C -1.347 173.543 174.900 -0.016 0.000 1.184 93 G CA 0.129 45.227 45.100 -0.003 0.000 1.087 93 G HN 0.356 nan 8.290 nan 0.000 0.602 94 E N -0.739 119.452 120.200 -0.015 0.000 2.335 94 E HA 0.579 4.928 4.350 -0.000 0.000 0.280 94 E C -1.100 175.464 176.600 -0.060 0.000 0.918 94 E CA -0.855 55.521 56.400 -0.040 0.000 0.765 94 E CB 2.070 31.756 29.700 -0.023 0.000 1.218 94 E HN 0.763 nan 8.360 nan 0.000 0.425 95 A N 3.194 125.913 122.820 -0.168 0.000 2.276 95 A HA 0.679 4.999 4.320 -0.000 0.000 0.316 95 A C -1.026 176.393 177.584 -0.275 0.000 1.229 95 A CA -0.465 51.356 52.037 -0.360 0.000 0.851 95 A CB 1.223 19.731 19.000 -0.820 0.000 1.165 95 A HN 0.335 nan 8.150 nan 0.000 0.513 96 V N 1.882 121.776 119.914 -0.032 0.000 2.962 96 V HA 0.604 4.724 4.120 -0.000 0.000 0.313 96 V C 0.360 176.621 176.094 0.277 0.000 1.099 96 V CA -0.198 62.147 62.300 0.076 0.000 0.971 96 V CB 2.655 34.524 31.823 0.077 0.000 1.028 96 V HN 1.182 nan 8.190 nan 0.000 0.430 97 S N 3.436 119.244 115.700 0.180 0.000 2.586 97 S HA 0.372 4.842 4.470 -0.000 0.000 0.274 97 S C 0.773 175.409 174.600 0.059 0.000 1.281 97 S CA -0.467 57.838 58.200 0.175 0.000 1.035 97 S CB 1.256 64.520 63.200 0.106 0.000 0.962 97 S HN 0.468 nan 8.310 nan 0.000 0.512 98 L N 1.951 123.179 121.223 0.008 0.000 2.189 98 L HA -0.079 4.260 4.340 -0.000 0.000 0.214 98 L C 2.368 179.123 176.870 -0.192 0.000 1.097 98 L CA 1.755 56.531 54.840 -0.106 0.000 0.764 98 L CB -1.273 40.714 42.059 -0.121 0.000 0.900 98 L HN 0.778 nan 8.230 nan 0.000 0.436 99 E N -1.120 119.011 120.200 -0.114 0.000 2.106 99 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 99 E C 2.220 178.751 176.600 -0.113 0.000 0.984 99 E CA 1.002 57.328 56.400 -0.124 0.000 0.806 99 E CB -0.162 29.498 29.700 -0.068 0.000 0.750 99 E HN 0.573 nan 8.360 nan 0.000 0.458 100 Q N 0.087 119.848 119.800 -0.065 0.000 2.033 100 Q HA 0.014 4.354 4.340 -0.000 0.000 0.196 100 Q C 2.359 178.330 176.000 -0.048 0.000 0.970 100 Q CA 1.113 56.893 55.803 -0.039 0.000 0.828 100 Q CB -0.245 28.491 28.738 -0.003 0.000 0.895 100 Q HN 0.291 nan 8.270 nan 0.000 0.440 101 A N 1.471 124.263 122.820 -0.046 0.000 1.892 101 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 101 A C 2.096 179.615 177.584 -0.108 0.000 1.188 101 A CA 1.478 53.512 52.037 -0.006 0.000 0.631 101 A CB -0.881 18.150 19.000 0.051 0.000 0.822 101 A HN 0.337 nan 8.150 nan 0.000 0.447 102 I N -0.896 119.426 120.570 -0.414 0.000 2.361 102 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 102 I C 2.558 178.555 176.117 -0.201 0.000 1.133 102 I CA 1.845 62.792 61.300 -0.588 0.000 1.413 102 I CB -0.271 37.310 38.000 -0.698 0.000 1.073 102 I HN 0.563 nan 8.210 nan 0.000 0.424 103 E N 0.911 121.038 120.200 -0.121 0.000 2.158 103 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 103 E C 1.634 178.238 176.600 0.008 0.000 0.982 103 E CA 0.741 57.113 56.400 -0.047 0.000 0.823 103 E CB 0.200 29.874 29.700 -0.043 0.000 0.766 103 E HN 0.455 nan 8.360 nan 0.000 0.468 104 N N 0.801 119.518 118.700 0.028 0.000 2.463 104 N HA -0.076 4.664 4.740 -0.000 0.000 0.181 104 N C 0.195 175.768 175.510 0.105 0.000 1.078 104 N CA 0.548 53.633 53.050 0.059 0.000 0.902 104 N CB 0.270 38.792 38.487 0.059 0.000 0.970 104 N HN 0.059 nan 8.380 nan 0.000 0.451 105 N N 0.098 118.894 118.700 0.161 0.000 2.666 105 N HA 0.142 4.882 4.740 -0.000 0.000 0.253 105 N C -2.214 173.529 175.510 0.390 0.000 1.621 105 N CA -1.347 51.849 53.050 0.244 0.000 0.785 105 N CB 0.851 39.507 38.487 0.281 0.000 1.332 105 N HN -0.161 nan 8.380 nan 0.000 0.514 106 P HA -0.151 nan 4.420 nan 0.000 0.217 106 P C 0.433 177.977 177.300 0.407 0.000 1.148 106 P CA 1.326 64.620 63.100 0.325 0.000 0.828 106 P CB 0.535 32.324 31.700 0.148 0.000 0.783 107 E N -0.482 119.853 120.200 0.224 0.000 2.409 107 E HA 0.134 4.484 4.350 -0.000 0.000 0.198 107 E C 1.363 177.943 176.600 -0.033 0.000 1.024 107 E CA 0.746 57.202 56.400 0.092 0.000 0.861 107 E CB -1.233 28.496 29.700 0.049 0.000 0.788 107 E HN 0.291 nan 8.360 nan 0.000 0.521 108 G N 1.523 110.338 108.800 0.025 0.000 2.372 108 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.297 108 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.297 108 G C 0.098 174.809 174.900 -0.316 0.000 1.005 108 G CA 0.509 45.363 45.100 -0.410 0.000 1.173 108 G HN 0.358 nan 8.290 nan 0.000 0.511 109 S N 0.094 115.723 115.700 -0.119 0.000 2.690 109 S HA 0.671 5.141 4.470 -0.000 0.000 0.291 109 S C 0.461 175.023 174.600 -0.063 0.000 1.138 109 S CA -0.282 57.824 58.200 -0.157 0.000 1.013 109 S CB 1.156 64.291 63.200 -0.108 0.000 1.053 109 S HN 0.967 nan 8.310 nan 0.000 0.539 110 H N -1.388 117.647 119.070 -0.058 0.000 2.604 110 H HA -0.106 4.450 4.556 -0.000 0.000 0.324 110 H C -0.658 174.649 175.328 -0.035 0.000 1.068 110 H CA 0.838 56.865 56.048 -0.035 0.000 1.091 110 H CB -1.667 28.088 29.762 -0.010 0.000 1.611 110 H HN 0.677 nan 8.280 nan 0.000 0.387 111 V N 1.475 121.379 119.914 -0.017 0.000 2.932 111 V HA 0.575 4.695 4.120 -0.000 0.000 0.307 111 V C -0.647 175.420 176.094 -0.045 0.000 1.147 111 V CA -0.942 61.343 62.300 -0.025 0.000 0.951 111 V CB 2.712 34.474 31.823 -0.101 0.000 1.031 111 V HN 0.525 nan 8.190 nan 0.000 0.426 112 R N 4.480 124.975 120.500 -0.007 0.000 2.437 112 R HA 0.744 5.084 4.340 -0.000 0.000 0.310 112 R C -1.574 174.724 176.300 -0.004 0.000 0.955 112 R CA -0.483 55.610 56.100 -0.010 0.000 0.851 112 R CB 2.021 32.332 30.300 0.018 0.000 1.161 112 R HN 0.639 nan 8.270 nan 0.000 0.446 113 V N 6.316 126.214 119.914 -0.027 0.000 2.530 113 V HA 0.280 4.400 4.120 -0.000 0.000 0.282 113 V C 0.161 176.249 176.094 -0.010 0.000 1.048 113 V CA -0.118 62.171 62.300 -0.018 0.000 0.997 113 V CB 1.219 33.019 31.823 -0.037 0.000 0.987 113 V HN 0.594 nan 8.190 nan 0.000 0.477 114 I N 6.107 126.682 120.570 0.009 0.000 2.533 114 I HA 0.654 4.824 4.170 -0.000 0.000 0.290 114 I C -0.058 176.069 176.117 0.015 0.000 1.056 114 I CA -0.498 60.815 61.300 0.021 0.000 1.057 114 I CB 2.020 40.059 38.000 0.065 0.000 1.240 114 I HN 0.818 nan 8.210 nan 0.000 0.423 115 R N 0.000 120.508 120.500 0.013 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.108 56.100 0.013 0.000 0.921 115 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535