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 1nji_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 0.000 174.601 174.600 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 1.172 121.576 120.400 0.007 0.000 2.219 2 K HA 0.470 4.790 4.320 -0.000 0.000 0.258 2 K C 0.796 177.399 176.600 0.005 0.000 1.008 2 K CA -0.012 56.281 56.287 0.009 0.000 0.928 2 K CB 0.906 33.418 32.500 0.020 0.000 0.983 2 K HN 0.231 nan 8.250 nan 0.000 0.484 3 T N 0.133 114.689 114.554 0.003 0.000 3.038 3 T HA -0.026 4.324 4.350 -0.000 0.000 0.244 3 T C 0.481 175.183 174.700 0.003 0.000 1.016 3 T CA 0.044 62.145 62.100 0.001 0.000 1.098 3 T CB 0.046 68.912 68.868 -0.002 0.000 0.954 3 T HN 0.427 nan 8.240 nan 0.000 0.469 4 N N 2.553 121.257 118.700 0.006 0.000 2.438 4 N HA 0.083 4.823 4.740 -0.000 0.000 0.267 4 N C -2.159 173.355 175.510 0.006 0.000 1.222 4 N CA -1.529 51.525 53.050 0.007 0.000 0.930 4 N CB 1.629 40.123 38.487 0.011 0.000 1.083 4 N HN 0.053 nan 8.380 nan 0.000 0.476 5 P HA -0.029 nan 4.420 nan 0.000 0.220 5 P C 1.035 178.335 177.300 0.000 0.000 1.148 5 P CA 1.036 64.137 63.100 0.002 0.000 0.803 5 P CB 0.400 32.101 31.700 0.001 0.000 0.782 6 R N -0.775 119.726 120.500 0.001 0.000 2.057 6 R HA -0.040 4.300 4.340 -0.000 0.000 0.229 6 R C 2.187 178.485 176.300 -0.003 0.000 1.136 6 R CA 0.998 57.097 56.100 -0.002 0.000 0.952 6 R CB -1.589 28.712 30.300 0.001 0.000 0.848 6 R HN 0.179 nan 8.270 nan 0.000 0.430 7 L N 1.149 122.375 121.223 0.005 0.000 2.079 7 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 7 L C 2.427 179.300 176.870 0.006 0.000 1.081 7 L CA 1.827 56.673 54.840 0.009 0.000 0.752 7 L CB -0.637 41.439 42.059 0.029 0.000 0.896 7 L HN 0.063 nan 8.230 nan 0.000 0.433 8 S N -1.390 114.313 115.700 0.006 0.000 2.348 8 S HA -0.192 4.278 4.470 -0.000 0.000 0.221 8 S C 2.091 176.689 174.600 -0.005 0.000 1.033 8 S CA 1.668 59.871 58.200 0.004 0.000 1.010 8 S CB -0.415 62.787 63.200 0.004 0.000 0.891 8 S HN 0.674 nan 8.310 nan 0.000 0.442 9 S N 1.643 117.337 115.700 -0.009 0.000 2.368 9 S HA -0.066 4.404 4.470 -0.000 0.000 0.225 9 S C 1.741 176.324 174.600 -0.029 0.000 1.030 9 S CA 1.246 59.436 58.200 -0.017 0.000 0.999 9 S CB -0.645 62.545 63.200 -0.017 0.000 0.844 9 S HN 0.501 nan 8.310 nan 0.000 0.459 10 L N 2.154 123.358 121.223 -0.033 0.000 2.043 10 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 10 L C 1.885 178.722 176.870 -0.054 0.000 1.075 10 L CA 1.650 56.458 54.840 -0.053 0.000 0.752 10 L CB -0.687 41.342 42.059 -0.051 0.000 0.891 10 L HN 0.297 nan 8.230 nan 0.000 0.432 11 I N -0.474 120.077 120.570 -0.031 0.000 2.286 11 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 11 I C 2.533 178.640 176.117 -0.016 0.000 1.115 11 I CA 1.168 62.456 61.300 -0.020 0.000 1.392 11 I CB -0.543 37.455 38.000 -0.003 0.000 1.065 11 I HN 0.409 nan 8.210 nan 0.000 0.418 12 A N 0.298 123.108 122.820 -0.017 0.000 1.930 12 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 12 A C 1.940 179.510 177.584 -0.023 0.000 1.175 12 A CA 1.712 53.741 52.037 -0.013 0.000 0.627 12 A CB -0.454 18.539 19.000 -0.011 0.000 0.815 12 A HN 0.324 nan 8.150 nan 0.000 0.443 13 D N 0.260 120.633 120.400 -0.044 0.000 2.097 13 D HA -0.119 4.521 4.640 -0.000 0.000 0.195 13 D C 1.941 178.189 176.300 -0.086 0.000 0.989 13 D CA 0.996 54.956 54.000 -0.067 0.000 0.827 13 D CB -0.428 40.317 40.800 -0.091 0.000 0.966 13 D HN 0.421 nan 8.370 nan 0.000 0.456 14 L N 0.664 121.829 121.223 -0.096 0.000 2.081 14 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 14 L C 2.390 179.277 176.870 0.028 0.000 1.080 14 L CA 1.333 56.124 54.840 -0.082 0.000 0.754 14 L CB -0.210 41.828 42.059 -0.034 0.000 0.893 14 L HN 0.021 nan 8.230 nan 0.000 0.433 15 K N -1.017 119.396 120.400 0.023 0.000 2.007 15 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 15 K C 2.348 178.974 176.600 0.043 0.000 1.047 15 K CA 1.443 57.756 56.287 0.043 0.000 0.937 15 K CB -0.330 32.185 32.500 0.025 0.000 0.718 15 K HN 0.052 nan 8.250 nan 0.000 0.438 16 S N 0.532 116.243 115.700 0.018 0.000 2.402 16 S HA -0.194 4.276 4.470 -0.000 0.000 0.233 16 S C 1.924 176.546 174.600 0.035 0.000 1.030 16 S CA 1.375 59.585 58.200 0.017 0.000 1.003 16 S CB -0.176 63.023 63.200 -0.001 0.000 0.813 16 S HN 0.409 nan 8.310 nan 0.000 0.477 17 A N 0.555 123.400 122.820 0.042 0.000 1.930 17 A HA 0.413 4.733 4.320 -0.000 0.000 0.215 17 A C 2.337 180.040 177.584 0.198 0.000 1.176 17 A CA 1.345 53.440 52.037 0.098 0.000 0.632 17 A CB -1.009 18.005 19.000 0.024 0.000 0.819 17 A HN 0.642 nan 8.150 nan 0.000 0.445 18 A N -0.153 122.792 122.820 0.208 0.000 2.014 18 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 18 A C 2.223 179.864 177.584 0.095 0.000 1.163 18 A CA 1.318 53.463 52.037 0.180 0.000 0.652 18 A CB -0.301 18.799 19.000 0.165 0.000 0.808 18 A HN 0.541 nan 8.150 nan 0.000 0.449 19 R N -0.571 119.974 120.500 0.075 0.000 2.052 19 R HA 0.018 4.358 4.340 -0.000 0.000 0.224 19 R C 2.546 178.872 176.300 0.044 0.000 1.149 19 R CA 1.404 57.533 56.100 0.048 0.000 0.962 19 R CB -0.438 29.884 30.300 0.036 0.000 0.856 19 R HN 0.447 nan 8.270 nan 0.000 0.433 20 S N 0.817 116.546 115.700 0.048 0.000 2.361 20 S HA -0.059 4.411 4.470 -0.000 0.000 0.214 20 S C 1.073 175.703 174.600 0.049 0.000 1.034 20 S CA 0.927 59.152 58.200 0.042 0.000 1.025 20 S CB -0.171 63.052 63.200 0.039 0.000 0.996 20 S HN 0.207 nan 8.310 nan 0.000 0.422 21 S N 0.532 116.275 115.700 0.071 0.000 2.606 21 S HA 0.329 4.799 4.470 -0.000 0.000 0.257 21 S C 1.514 176.149 174.600 0.059 0.000 1.327 21 S CA -0.013 58.232 58.200 0.075 0.000 0.984 21 S CB 0.391 63.664 63.200 0.121 0.000 0.941 21 S HN 0.565 nan 8.310 nan 0.000 0.576 22 G N 0.067 108.890 108.800 0.038 0.000 2.848 22 G HA2 0.273 4.233 3.960 -0.000 0.000 0.208 22 G HA3 0.273 4.233 3.960 -0.000 0.000 0.208 22 G C 0.686 175.575 174.900 -0.017 0.000 1.152 22 G CA 0.057 45.162 45.100 0.008 0.000 0.789 22 G HN 0.857 nan 8.290 nan 0.000 0.531 23 G N -0.859 107.940 108.800 -0.001 0.000 2.464 23 G HA2 0.389 4.349 3.960 -0.000 0.000 0.231 23 G HA3 0.389 4.349 3.960 -0.000 0.000 0.231 23 G C 0.823 175.669 174.900 -0.090 0.000 1.267 23 G CA 0.389 45.432 45.100 -0.096 0.000 0.863 23 G HN 0.586 nan 8.290 nan 0.000 0.559 24 A N 0.960 123.669 122.820 -0.185 0.000 2.027 24 A HA 0.291 4.610 4.320 -0.000 0.000 0.196 24 A C 2.292 179.787 177.584 -0.148 0.000 1.573 24 A CA 1.202 53.168 52.037 -0.119 0.000 1.097 24 A CB -0.235 18.697 19.000 -0.114 0.000 1.196 24 A HN 1.323 nan 8.150 nan 0.000 0.462 25 V N -2.715 117.007 119.914 -0.319 0.000 2.295 25 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 25 V C 2.193 178.242 176.094 -0.075 0.000 1.049 25 V CA 1.789 63.894 62.300 -0.324 0.000 1.024 25 V CB -1.840 29.588 31.823 -0.658 0.000 0.648 25 V HN 0.685 nan 8.190 nan 0.000 0.447 26 W N 1.476 122.767 121.300 -0.015 0.000 2.321 26 W HA -0.037 4.623 4.660 -0.000 0.000 0.306 26 W C 2.728 179.235 176.519 -0.020 0.000 1.217 26 W CA 0.601 57.936 57.345 -0.016 0.000 1.257 26 W CB -0.830 28.625 29.460 -0.009 0.000 1.145 26 W HN 0.386 nan 8.180 nan 0.000 0.509 27 G N -0.259 108.665 108.800 0.207 0.000 2.422 27 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 27 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 27 G C 0.867 175.808 174.900 0.067 0.000 1.140 27 G CA 1.485 46.650 45.100 0.108 0.000 0.775 27 G HN 0.188 nan 8.290 nan 0.000 0.545 28 D N -0.200 120.229 120.400 0.048 0.000 2.097 28 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 28 D C 2.701 179.019 176.300 0.030 0.000 0.984 28 D CA 0.735 54.746 54.000 0.018 0.000 0.826 28 D CB -0.037 40.753 40.800 -0.016 0.000 0.973 28 D HN 0.107 nan 8.370 nan 0.000 0.460 29 V N 0.653 120.613 119.914 0.075 0.000 2.407 29 V HA -0.214 3.905 4.120 -0.000 0.000 0.248 29 V C 2.404 178.511 176.094 0.022 0.000 1.055 29 V CA 1.689 64.028 62.300 0.065 0.000 1.049 29 V CB -0.771 31.156 31.823 0.172 0.000 0.662 29 V HN 0.275 nan 8.190 nan 0.000 0.455 30 A N -0.309 122.543 122.820 0.053 0.000 1.902 30 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 30 A C 2.182 179.770 177.584 0.007 0.000 1.181 30 A CA 1.847 53.898 52.037 0.024 0.000 0.623 30 A CB -0.423 18.603 19.000 0.044 0.000 0.818 30 A HN 0.616 nan 8.150 nan 0.000 0.443 31 E N -1.068 119.140 120.200 0.013 0.000 2.106 31 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 31 E C 2.261 178.862 176.600 0.002 0.000 0.984 31 E CA 1.062 57.468 56.400 0.010 0.000 0.806 31 E CB -0.080 29.627 29.700 0.012 0.000 0.750 31 E HN 0.425 nan 8.360 nan 0.000 0.458 32 R N 1.262 121.747 120.500 -0.025 0.000 2.115 32 R HA -0.034 4.306 4.340 -0.000 0.000 0.226 32 R C 1.895 178.111 176.300 -0.140 0.000 1.100 32 R CA 1.086 57.155 56.100 -0.052 0.000 0.980 32 R CB -0.501 29.754 30.300 -0.075 0.000 0.875 32 R HN 0.176 nan 8.270 nan 0.000 0.445 33 L N 0.119 121.225 121.223 -0.194 0.000 2.217 33 L HA -0.018 4.322 4.340 -0.000 0.000 0.211 33 L C 1.985 178.903 176.870 0.080 0.000 1.107 33 L CA 1.268 55.934 54.840 -0.289 0.000 0.783 33 L CB -0.367 41.583 42.059 -0.182 0.000 0.919 33 L HN 0.281 nan 8.230 nan 0.000 0.442 34 E N 0.136 120.374 120.200 0.063 0.000 2.208 34 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 34 E C 0.576 177.247 176.600 0.118 0.000 0.988 34 E CA 0.450 56.901 56.400 0.085 0.000 0.828 34 E CB 0.245 29.972 29.700 0.045 0.000 0.763 34 E HN 0.411 nan 8.360 nan 0.000 0.478 35 K N 1.216 121.706 120.400 0.151 0.000 2.180 35 K HA 0.130 4.450 4.320 -0.000 0.000 0.251 35 K C -2.510 174.177 176.600 0.145 0.000 1.014 35 K CA -1.810 54.556 56.287 0.132 0.000 0.913 35 K CB 0.051 32.619 32.500 0.113 0.000 1.008 35 K HN -0.201 nan 8.250 nan 0.000 0.490 36 P HA -0.072 nan 4.420 nan 0.000 0.261 36 P C -0.002 177.139 177.300 -0.265 0.000 1.173 36 P CA 0.530 63.584 63.100 -0.077 0.000 0.760 36 P CB 0.416 32.091 31.700 -0.042 0.000 0.783 37 R N 3.227 123.469 120.500 -0.430 0.000 2.133 37 R HA -0.258 4.082 4.340 -0.000 0.000 0.247 37 R C 2.212 178.300 176.300 -0.354 0.000 1.151 37 R CA 1.977 57.674 56.100 -0.673 0.000 0.971 37 R CB -0.368 29.721 30.300 -0.350 0.000 0.866 37 R HN 0.575 nan 8.270 nan 0.000 0.447 38 R N 0.124 120.522 120.500 -0.171 0.000 2.193 38 R HA -0.073 4.267 4.340 -0.000 0.000 0.229 38 R C 1.703 177.989 176.300 -0.023 0.000 1.110 38 R CA 1.789 57.844 56.100 -0.074 0.000 0.988 38 R CB -0.580 29.692 30.300 -0.046 0.000 0.871 38 R HN 0.224 nan 8.270 nan 0.000 0.458 39 T N -2.823 111.732 114.554 0.001 0.000 3.065 39 T HA 0.056 4.406 4.350 -0.000 0.000 0.252 39 T C 0.544 175.347 174.700 0.172 0.000 1.099 39 T CA -0.289 61.857 62.100 0.077 0.000 1.063 39 T CB -0.357 68.566 68.868 0.092 0.000 0.948 39 T HN 0.344 nan 8.240 nan 0.000 0.506 40 H N 1.282 120.347 119.070 -0.008 0.000 2.836 40 H HA 0.490 5.046 4.556 -0.000 0.000 0.368 40 H C 0.670 175.990 175.328 -0.013 0.000 1.164 40 H CA -0.538 55.503 56.048 -0.012 0.000 1.425 40 H CB 0.587 30.339 29.762 -0.017 0.000 1.414 40 H HN 0.436 nan 8.280 nan 0.000 0.614 41 A N 1.942 124.814 122.820 0.087 0.000 2.371 41 A HA 0.174 4.494 4.320 -0.000 0.000 0.257 41 A C -0.151 177.450 177.584 0.029 0.000 1.089 41 A CA -0.396 51.663 52.037 0.037 0.000 0.794 41 A CB 0.256 19.258 19.000 0.003 0.000 1.029 41 A HN 0.827 nan 8.150 nan 0.000 0.488 42 E N 1.331 121.544 120.200 0.023 0.000 2.580 42 E HA 0.413 4.763 4.350 -0.000 0.000 0.248 42 E C -1.459 175.152 176.600 0.018 0.000 1.018 42 E CA -0.345 56.065 56.400 0.015 0.000 0.775 42 E CB 1.676 31.388 29.700 0.020 0.000 1.378 42 E HN 0.390 nan 8.360 nan 0.000 0.401 43 V N 2.269 122.192 119.914 0.014 0.000 2.547 43 V HA 0.376 4.496 4.120 -0.000 0.000 0.299 43 V C 0.265 176.382 176.094 0.038 0.000 1.040 43 V CA -1.017 61.302 62.300 0.031 0.000 0.913 43 V CB 1.716 33.561 31.823 0.038 0.000 0.992 43 V HN 0.549 nan 8.190 nan 0.000 0.449 44 N N 1.743 120.470 118.700 0.044 0.000 2.485 44 N HA 0.488 5.228 4.740 -0.000 0.000 0.280 44 N C 1.036 176.576 175.510 0.051 0.000 1.205 44 N CA -0.666 52.411 53.050 0.045 0.000 0.959 44 N CB 2.042 40.551 38.487 0.035 0.000 1.206 44 N HN 0.498 nan 8.380 nan 0.000 0.545 45 L N 0.480 121.733 121.223 0.049 0.000 2.083 45 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 45 L C 2.334 179.219 176.870 0.026 0.000 1.083 45 L CA 1.383 56.250 54.840 0.046 0.000 0.752 45 L CB -0.808 41.276 42.059 0.041 0.000 0.899 45 L HN 0.681 nan 8.230 nan 0.000 0.433 46 G N -0.170 108.640 108.800 0.015 0.000 2.475 46 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.220 46 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.220 46 G C 1.821 176.706 174.900 -0.026 0.000 1.125 46 G CA 0.824 45.919 45.100 -0.008 0.000 0.755 46 G HN 0.298 nan 8.290 nan 0.000 0.565 47 R N -0.257 120.251 120.500 0.014 0.000 2.080 47 R HA 0.173 4.513 4.340 -0.000 0.000 0.222 47 R C 2.596 178.931 176.300 0.059 0.000 1.107 47 R CA 0.529 56.654 56.100 0.042 0.000 0.980 47 R CB -0.211 30.165 30.300 0.126 0.000 0.879 47 R HN 0.410 nan 8.270 nan 0.000 0.439 48 I N 0.896 121.507 120.570 0.069 0.000 2.179 48 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 48 I C 2.320 178.458 176.117 0.036 0.000 1.088 48 I CA 1.451 62.799 61.300 0.080 0.000 1.357 48 I CB -0.355 37.694 38.000 0.081 0.000 1.051 48 I HN 0.231 nan 8.210 nan 0.000 0.409 49 E N 1.499 121.699 120.200 -0.000 0.000 2.160 49 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 49 E C 2.216 178.764 176.600 -0.086 0.000 0.991 49 E CA 1.403 57.787 56.400 -0.028 0.000 0.810 49 E CB -0.209 29.474 29.700 -0.029 0.000 0.742 49 E HN 0.276 nan 8.360 nan 0.000 0.466 50 R N -1.423 118.965 120.500 -0.187 0.000 2.161 50 R HA -0.030 4.310 4.340 -0.000 0.000 0.213 50 R C 0.803 176.818 176.300 -0.474 0.000 1.055 50 R CA 1.069 56.923 56.100 -0.409 0.000 0.996 50 R CB 0.062 29.948 30.300 -0.690 0.000 0.901 50 R HN 0.334 nan 8.270 nan 0.000 0.456 51 Y N -1.225 119.084 120.300 0.015 0.000 2.588 51 Y HA 0.447 4.997 4.550 -0.000 0.000 0.247 51 Y C 0.322 176.231 175.900 0.016 0.000 1.157 51 Y CA -0.606 57.502 58.100 0.013 0.000 1.215 51 Y CB 1.016 39.482 38.460 0.011 0.000 1.245 51 Y HN 0.031 nan 8.280 nan 0.000 0.534 52 A N 1.368 124.262 122.820 0.124 0.000 2.269 52 A HA 0.755 5.075 4.320 -0.000 0.000 0.319 52 A C -0.398 177.225 177.584 0.065 0.000 1.110 52 A CA -0.452 51.641 52.037 0.093 0.000 0.847 52 A CB 0.735 19.782 19.000 0.077 0.000 1.161 52 A HN 0.353 nan 8.150 nan 0.000 0.497 53 Q N 0.262 120.096 119.800 0.058 0.000 2.340 53 Q HA 0.508 4.848 4.340 -0.000 0.000 0.276 53 Q C -1.252 174.772 176.000 0.039 0.000 1.048 53 Q CA -0.768 55.062 55.803 0.044 0.000 0.832 53 Q CB 1.403 30.168 28.738 0.046 0.000 1.373 53 Q HN 0.683 nan 8.270 nan 0.000 0.409 54 E N 1.312 121.528 120.200 0.028 0.000 2.436 54 E HA -0.084 4.265 4.350 -0.000 0.000 0.262 54 E C -0.429 176.181 176.600 0.018 0.000 1.063 54 E CA 0.613 57.026 56.400 0.021 0.000 0.944 54 E CB 0.269 29.976 29.700 0.012 0.000 0.950 54 E HN 0.675 nan 8.360 nan 0.000 0.444 55 D N 1.103 121.509 120.400 0.011 0.000 3.076 55 D HA -0.201 4.439 4.640 -0.000 0.000 0.218 55 D C -0.388 175.918 176.300 0.010 0.000 1.156 55 D CA 1.259 55.255 54.000 -0.008 0.000 0.921 55 D CB -0.632 40.148 40.800 -0.034 0.000 1.113 55 D HN 0.546 nan 8.370 nan 0.000 0.418 56 E N 0.546 120.772 120.200 0.045 0.000 2.255 56 E HA 0.255 4.605 4.350 -0.000 0.000 0.256 56 E C -0.907 175.737 176.600 0.073 0.000 0.887 56 E CA -0.349 56.098 56.400 0.077 0.000 0.782 56 E CB 0.989 30.736 29.700 0.079 0.000 1.214 56 E HN -0.175 nan 8.360 nan 0.000 0.417 57 T N 3.047 117.652 114.554 0.085 0.000 2.817 57 T HA 0.079 4.429 4.350 -0.000 0.000 0.295 57 T C 0.122 174.878 174.700 0.093 0.000 0.958 57 T CA -0.215 61.942 62.100 0.096 0.000 1.157 57 T CB 0.554 69.497 68.868 0.124 0.000 0.898 57 T HN 0.211 nan 8.240 nan 0.000 0.536 58 V N 5.264 125.238 119.914 0.100 0.000 2.488 58 V HA 0.190 4.310 4.120 -0.000 0.000 0.277 58 V C 0.317 176.480 176.094 0.114 0.000 1.046 58 V CA -0.371 61.987 62.300 0.097 0.000 0.986 58 V CB 1.152 33.037 31.823 0.102 0.000 0.989 58 V HN 0.633 nan 8.190 nan 0.000 0.475 59 V N 6.276 126.246 119.914 0.093 0.000 2.378 59 V HA 0.342 4.462 4.120 -0.000 0.000 0.288 59 V C -0.131 176.002 176.094 0.065 0.000 1.016 59 V CA -0.512 61.856 62.300 0.113 0.000 0.840 59 V CB 1.891 33.800 31.823 0.142 0.000 0.994 59 V HN 0.601 nan 8.190 nan 0.000 0.431 60 V N 8.423 128.361 119.914 0.039 0.000 2.333 60 V HA 0.320 4.440 4.120 -0.000 0.000 0.274 60 V C -1.636 174.435 176.094 -0.037 0.000 1.028 60 V CA -1.459 60.835 62.300 -0.011 0.000 0.851 60 V CB 1.917 33.707 31.823 -0.055 0.000 1.000 60 V HN 0.756 nan 8.190 nan 0.000 0.456 61 P HA 0.258 nan 4.420 nan 0.000 0.228 61 P C 0.419 177.641 177.300 -0.130 0.000 1.748 61 P CA 0.620 63.675 63.100 -0.076 0.000 0.909 61 P CB 0.520 32.181 31.700 -0.066 0.000 1.882 62 G N 0.083 108.816 108.800 -0.111 0.000 2.825 62 G HA2 0.182 4.142 3.960 -0.000 0.000 0.100 62 G HA3 0.182 4.142 3.960 -0.000 0.000 0.100 62 G C -1.580 173.251 174.900 -0.115 0.000 1.195 62 G CA -0.375 44.677 45.100 -0.080 0.000 1.317 62 G HN 0.237 nan 8.290 nan 0.000 0.632 63 K N 0.121 120.464 120.400 -0.096 0.000 2.422 63 K HA 0.667 4.987 4.320 -0.000 0.000 0.251 63 K C -1.286 175.235 176.600 -0.132 0.000 0.933 63 K CA -0.558 55.636 56.287 -0.154 0.000 0.798 63 K CB 2.549 35.004 32.500 -0.075 0.000 1.238 63 K HN 0.291 nan 8.250 nan 0.000 0.428 64 V N 5.176 124.969 119.914 -0.203 0.000 2.481 64 V HA 0.432 4.552 4.120 -0.000 0.000 0.286 64 V C -0.160 175.960 176.094 0.043 0.000 1.042 64 V CA -0.747 61.522 62.300 -0.050 0.000 0.928 64 V CB 1.167 32.997 31.823 0.012 0.000 0.986 64 V HN 0.638 nan 8.190 nan 0.000 0.462 65 L N 2.884 124.140 121.223 0.055 0.000 2.342 65 L HA 0.574 4.914 4.340 -0.000 0.000 0.271 65 L C 1.341 178.251 176.870 0.066 0.000 1.008 65 L CA -0.648 54.228 54.840 0.060 0.000 0.818 65 L CB 1.765 43.846 42.059 0.038 0.000 1.296 65 L HN 0.746 nan 8.230 nan 0.000 0.427 66 G N 0.678 109.515 108.800 0.062 0.000 3.186 66 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.214 66 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.214 66 G C 0.431 175.353 174.900 0.037 0.000 1.222 66 G CA -0.031 45.100 45.100 0.052 0.000 0.921 66 G HN 0.461 nan 8.290 nan 0.000 0.504 67 S N -0.212 115.508 115.700 0.033 0.000 2.584 67 S HA 0.636 5.106 4.470 -0.000 0.000 0.273 67 S C 0.807 175.420 174.600 0.022 0.000 1.311 67 S CA 0.483 58.697 58.200 0.024 0.000 1.034 67 S CB 1.170 64.383 63.200 0.022 0.000 0.939 67 S HN 1.277 nan 8.310 nan 0.000 0.513 68 G N 0.865 109.674 108.800 0.015 0.000 2.728 68 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.294 68 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.294 68 G C -1.129 173.776 174.900 0.009 0.000 1.342 68 G CA -0.570 44.535 45.100 0.009 0.000 0.866 68 G HN 0.911 nan 8.290 nan 0.000 0.534 69 V N 0.173 120.088 119.914 0.002 0.000 2.555 69 V HA 0.735 4.855 4.120 -0.000 0.000 0.302 69 V C -0.024 176.071 176.094 0.000 0.000 1.038 69 V CA -0.605 61.696 62.300 0.002 0.000 0.887 69 V CB 1.568 33.389 31.823 -0.003 0.000 0.991 69 V HN 1.161 nan 8.190 nan 0.000 0.434 70 L N 3.882 125.108 121.223 0.005 0.000 2.325 70 L HA 0.522 4.862 4.340 -0.000 0.000 0.281 70 L C 0.471 177.343 176.870 0.003 0.000 1.004 70 L CA 0.678 55.522 54.840 0.007 0.000 0.823 70 L CB 1.762 43.832 42.059 0.019 0.000 1.236 70 L HN 0.732 nan 8.230 nan 0.000 0.415 71 Q N 2.459 122.259 119.800 -0.001 0.000 2.431 71 Q HA 0.229 4.569 4.340 -0.000 0.000 0.244 71 Q C -0.185 175.815 176.000 0.001 0.000 0.880 71 Q CA -0.075 55.727 55.803 -0.002 0.000 0.954 71 Q CB 0.608 29.343 28.738 -0.005 0.000 1.105 71 Q HN 0.557 nan 8.270 nan 0.000 0.558 72 K N 2.273 122.674 120.400 0.003 0.000 2.485 72 K HA -0.050 4.270 4.320 -0.000 0.000 0.277 72 K C -0.348 176.258 176.600 0.010 0.000 0.990 72 K CA 0.215 56.506 56.287 0.007 0.000 0.994 72 K CB 0.280 32.787 32.500 0.011 0.000 0.906 72 K HN -0.032 nan 8.250 nan 0.000 0.488 73 D N 3.529 123.934 120.400 0.009 0.000 2.558 73 D HA 0.107 4.747 4.640 -0.000 0.000 0.221 73 D C -0.602 175.707 176.300 0.014 0.000 1.143 73 D CA -0.528 53.476 54.000 0.008 0.000 1.010 73 D CB -0.028 40.774 40.800 0.003 0.000 1.068 73 D HN 0.253 nan 8.370 nan 0.000 0.511 74 V N 0.020 119.947 119.914 0.022 0.000 2.994 74 V HA 0.696 4.816 4.120 -0.000 0.000 0.318 74 V C 0.331 176.448 176.094 0.039 0.000 1.085 74 V CA -0.825 61.496 62.300 0.034 0.000 0.998 74 V CB 1.773 33.624 31.823 0.047 0.000 1.063 74 V HN 0.195 nan 8.190 nan 0.000 0.447 75 T N 2.393 116.978 114.554 0.051 0.000 2.749 75 T HA 0.612 4.962 4.350 -0.000 0.000 0.287 75 T C -0.347 174.412 174.700 0.098 0.000 0.970 75 T CA -0.195 61.941 62.100 0.060 0.000 0.980 75 T CB 1.115 70.019 68.868 0.059 0.000 0.924 75 T HN 0.667 nan 8.240 nan 0.000 0.456 76 V N 2.892 122.881 119.914 0.125 0.000 2.435 76 V HA 0.783 4.903 4.120 -0.000 0.000 0.290 76 V C 0.067 176.339 176.094 0.296 0.000 1.030 76 V CA -0.926 61.497 62.300 0.206 0.000 0.881 76 V CB 1.483 33.465 31.823 0.264 0.000 0.983 76 V HN 1.023 nan 8.190 nan 0.000 0.445 77 A N 3.938 126.913 122.820 0.258 0.000 2.319 77 A HA 0.974 5.294 4.320 -0.000 0.000 0.310 77 A C -0.169 177.495 177.584 0.134 0.000 1.152 77 A CA -0.043 52.148 52.037 0.257 0.000 0.783 77 A CB 1.327 20.454 19.000 0.211 0.000 1.184 77 A HN 1.375 nan 8.150 nan 0.000 0.474 78 A N 1.580 124.402 122.820 0.002 0.000 2.564 78 A HA 0.678 4.998 4.320 -0.000 0.000 0.288 78 A C 0.608 178.033 177.584 -0.264 0.000 1.164 78 A CA -0.091 51.768 52.037 -0.297 0.000 0.712 78 A CB 0.176 18.711 19.000 -0.774 0.000 1.303 78 A HN 1.088 nan 8.150 nan 0.000 0.418 79 V N 0.060 119.829 119.914 -0.242 0.000 2.548 79 V HA 0.080 4.200 4.120 -0.000 0.000 0.249 79 V C 0.568 176.576 176.094 -0.144 0.000 1.055 79 V CA 2.519 64.734 62.300 -0.142 0.000 1.065 79 V CB -0.690 31.075 31.823 -0.098 0.000 0.681 79 V HN 0.919 nan 8.190 nan 0.000 0.462 80 D N -2.674 117.545 120.400 -0.301 0.000 2.720 80 D HA 0.388 5.028 4.640 -0.000 0.000 0.239 80 D C -1.678 174.379 176.300 -0.404 0.000 1.218 80 D CA -0.558 53.325 54.000 -0.195 0.000 0.748 80 D CB 1.206 41.987 40.800 -0.031 0.000 1.387 80 D HN -0.074 nan 8.370 nan 0.000 0.438 81 F N 0.640 120.600 119.950 0.017 0.000 2.561 81 F HA 0.543 5.070 4.527 -0.000 0.000 0.321 81 F C 0.991 176.800 175.800 0.015 0.000 1.065 81 F CA -0.900 57.111 58.000 0.018 0.000 0.934 81 F CB 1.782 40.791 39.000 0.016 0.000 1.215 81 F HN 0.223 nan 8.300 nan 0.000 0.471 82 S N 0.145 115.962 115.700 0.195 0.000 2.600 82 S HA 0.360 4.830 4.470 -0.000 0.000 0.265 82 S C 1.250 175.921 174.600 0.118 0.000 1.325 82 S CA -0.189 58.081 58.200 0.117 0.000 1.002 82 S CB 1.046 64.296 63.200 0.083 0.000 0.921 82 S HN 0.941 nan 8.310 nan 0.000 0.554 83 G N 0.443 109.288 108.800 0.074 0.000 2.422 83 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.218 83 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.218 83 G C 1.229 176.153 174.900 0.040 0.000 1.146 83 G CA 1.159 46.289 45.100 0.050 0.000 0.769 83 G HN 0.733 nan 8.290 nan 0.000 0.547 84 T N 1.464 116.044 114.554 0.043 0.000 2.777 84 T HA 0.099 4.449 4.350 -0.000 0.000 0.266 84 T C 2.840 177.564 174.700 0.041 0.000 1.040 84 T CA 1.348 63.468 62.100 0.034 0.000 1.141 84 T CB -0.363 68.525 68.868 0.033 0.000 0.868 84 T HN 0.371 nan 8.240 nan 0.000 0.444 85 A N 1.705 124.569 122.820 0.074 0.000 1.849 85 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 85 A C 2.159 179.778 177.584 0.059 0.000 1.202 85 A CA 2.213 54.312 52.037 0.104 0.000 0.629 85 A CB -0.930 18.187 19.000 0.195 0.000 0.834 85 A HN 0.612 nan 8.150 nan 0.000 0.447 86 E N -1.204 119.015 120.200 0.032 0.000 2.219 86 E HA -0.179 4.171 4.350 -0.000 0.000 0.198 86 E C 1.833 178.373 176.600 -0.099 0.000 0.998 86 E CA 1.638 57.954 56.400 -0.140 0.000 0.818 86 E CB -0.140 29.461 29.700 -0.165 0.000 0.741 86 E HN 0.606 nan 8.360 nan 0.000 0.477 87 T N 0.231 114.761 114.554 -0.039 0.000 2.809 87 T HA -0.035 4.315 4.350 -0.000 0.000 0.260 87 T C 1.605 176.289 174.700 -0.027 0.000 1.039 87 T CA 1.007 63.088 62.100 -0.033 0.000 1.141 87 T CB -0.003 68.857 68.868 -0.014 0.000 0.869 87 T HN 0.144 nan 8.240 nan 0.000 0.437 88 K N 0.741 121.134 120.400 -0.011 0.000 2.057 88 K HA 0.050 4.370 4.320 -0.000 0.000 0.207 88 K C 2.194 178.787 176.600 -0.011 0.000 1.049 88 K CA 1.080 57.364 56.287 -0.004 0.000 0.931 88 K CB -0.293 32.214 32.500 0.012 0.000 0.714 88 K HN 0.315 nan 8.250 nan 0.000 0.440 89 I N 1.597 122.156 120.570 -0.018 0.000 2.179 89 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 89 I C 1.438 177.528 176.117 -0.046 0.000 1.088 89 I CA 1.206 62.490 61.300 -0.026 0.000 1.357 89 I CB -0.264 37.713 38.000 -0.039 0.000 1.051 89 I HN 0.113 nan 8.210 nan 0.000 0.409 90 D N 0.525 120.882 120.400 -0.071 0.000 2.350 90 D HA -0.151 4.489 4.640 -0.000 0.000 0.216 90 D C 2.094 178.371 176.300 -0.039 0.000 0.968 90 D CA 0.809 54.770 54.000 -0.065 0.000 0.894 90 D CB -0.122 40.630 40.800 -0.081 0.000 0.909 90 D HN 0.514 nan 8.370 nan 0.000 0.520 91 Q N -0.223 119.559 119.800 -0.029 0.000 2.245 91 Q HA -0.023 4.317 4.340 -0.000 0.000 0.201 91 Q C 1.989 177.980 176.000 -0.015 0.000 0.955 91 Q CA 0.841 56.632 55.803 -0.019 0.000 0.870 91 Q CB 0.545 29.274 28.738 -0.014 0.000 0.945 91 Q HN 0.331 nan 8.270 nan 0.000 0.461 92 V N -5.822 114.084 119.914 -0.013 0.000 3.485 92 V HA 0.520 4.640 4.120 -0.000 0.000 0.280 92 V C 0.595 176.685 176.094 -0.007 0.000 1.495 92 V CA 0.399 62.694 62.300 -0.008 0.000 1.018 92 V CB 0.758 32.579 31.823 -0.003 0.000 0.818 92 V HN 0.190 nan 8.190 nan 0.000 0.436 93 G N -0.088 108.705 108.800 -0.013 0.000 3.000 93 G HA2 0.600 4.560 3.960 -0.000 0.000 0.170 93 G HA3 0.600 4.560 3.960 -0.000 0.000 0.170 93 G C -1.525 173.361 174.900 -0.024 0.000 1.160 93 G CA -0.032 45.062 45.100 -0.010 0.000 0.945 93 G HN 0.267 nan 8.290 nan 0.000 0.593 94 E N -0.581 119.603 120.200 -0.026 0.000 2.290 94 E HA 0.573 4.923 4.350 -0.000 0.000 0.274 94 E C -0.912 175.638 176.600 -0.082 0.000 0.889 94 E CA -0.846 55.523 56.400 -0.051 0.000 0.760 94 E CB 2.090 31.774 29.700 -0.028 0.000 1.206 94 E HN 0.709 nan 8.360 nan 0.000 0.419 95 A N 3.278 125.980 122.820 -0.198 0.000 2.274 95 A HA 0.622 4.942 4.320 -0.000 0.000 0.309 95 A C -0.859 176.549 177.584 -0.294 0.000 1.226 95 A CA -0.407 51.373 52.037 -0.428 0.000 0.853 95 A CB 0.908 19.392 19.000 -0.861 0.000 1.146 95 A HN 0.327 nan 8.150 nan 0.000 0.518 96 V N 2.203 122.083 119.914 -0.057 0.000 2.789 96 V HA 0.526 4.646 4.120 -0.000 0.000 0.311 96 V C 0.543 176.784 176.094 0.245 0.000 1.073 96 V CA -0.319 62.022 62.300 0.068 0.000 0.921 96 V CB 2.307 34.175 31.823 0.075 0.000 1.009 96 V HN 1.142 nan 8.190 nan 0.000 0.426 97 S N 3.696 119.493 115.700 0.163 0.000 2.580 97 S HA 0.263 4.733 4.470 -0.000 0.000 0.274 97 S C 0.805 175.443 174.600 0.062 0.000 1.329 97 S CA -0.298 57.999 58.200 0.162 0.000 1.036 97 S CB 0.947 64.200 63.200 0.088 0.000 0.919 97 S HN 0.535 nan 8.310 nan 0.000 0.515 98 L N 2.050 123.280 121.223 0.011 0.000 2.265 98 L HA 0.039 4.379 4.340 -0.000 0.000 0.215 98 L C 2.239 178.992 176.870 -0.195 0.000 1.117 98 L CA 1.686 56.466 54.840 -0.099 0.000 0.782 98 L CB -1.118 40.870 42.059 -0.117 0.000 0.914 98 L HN 0.815 nan 8.230 nan 0.000 0.441 99 E N -1.323 118.807 120.200 -0.117 0.000 2.152 99 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 99 E C 2.174 178.703 176.600 -0.119 0.000 0.983 99 E CA 0.796 57.117 56.400 -0.132 0.000 0.818 99 E CB -0.064 29.591 29.700 -0.076 0.000 0.758 99 E HN 0.552 nan 8.360 nan 0.000 0.467 100 Q N 0.005 119.765 119.800 -0.067 0.000 2.096 100 Q HA 0.022 4.362 4.340 -0.000 0.000 0.197 100 Q C 2.247 178.220 176.000 -0.046 0.000 0.964 100 Q CA 1.045 56.824 55.803 -0.040 0.000 0.838 100 Q CB -0.139 28.596 28.738 -0.005 0.000 0.906 100 Q HN 0.268 nan 8.270 nan 0.000 0.444 101 A N 1.644 124.432 122.820 -0.054 0.000 1.859 101 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 101 A C 2.081 179.602 177.584 -0.105 0.000 1.198 101 A CA 1.490 53.520 52.037 -0.011 0.000 0.629 101 A CB -0.949 18.067 19.000 0.027 0.000 0.830 101 A HN 0.340 nan 8.150 nan 0.000 0.446 102 I N -0.620 119.694 120.570 -0.427 0.000 2.381 102 I HA -0.313 3.857 4.170 -0.000 0.000 0.255 102 I C 2.558 178.580 176.117 -0.157 0.000 1.140 102 I CA 2.005 62.995 61.300 -0.516 0.000 1.404 102 I CB -0.334 37.307 38.000 -0.599 0.000 1.075 102 I HN 0.611 nan 8.210 nan 0.000 0.433 103 E N 1.041 121.184 120.200 -0.096 0.000 2.060 103 E HA -0.139 4.211 4.350 -0.000 0.000 0.189 103 E C 1.645 178.256 176.600 0.019 0.000 0.974 103 E CA 0.665 57.046 56.400 -0.031 0.000 0.808 103 E CB 0.152 29.832 29.700 -0.033 0.000 0.768 103 E HN 0.433 nan 8.360 nan 0.000 0.453 104 N N 1.179 119.899 118.700 0.032 0.000 2.550 104 N HA -0.099 4.641 4.740 -0.000 0.000 0.186 104 N C 0.043 175.613 175.510 0.099 0.000 1.110 104 N CA 0.644 53.728 53.050 0.057 0.000 0.912 104 N CB 0.118 38.638 38.487 0.054 0.000 0.968 104 N HN 0.091 nan 8.380 nan 0.000 0.448 105 N N -0.396 118.393 118.700 0.149 0.000 2.805 105 N HA 0.100 4.840 4.740 -0.000 0.000 0.216 105 N C -2.441 173.283 175.510 0.358 0.000 1.447 105 N CA -1.022 52.162 53.050 0.223 0.000 0.785 105 N CB 0.788 39.428 38.487 0.256 0.000 1.458 105 N HN -0.160 nan 8.380 nan 0.000 0.547 106 P HA -0.029 nan 4.420 nan 0.000 0.226 106 P C 0.275 177.798 177.300 0.372 0.000 1.153 106 P CA 0.960 64.260 63.100 0.332 0.000 0.777 106 P CB 0.596 32.388 31.700 0.154 0.000 0.794 107 E N -0.283 120.048 120.200 0.219 0.000 2.435 107 E HA 0.210 4.560 4.350 -0.000 0.000 0.195 107 E C 1.250 177.826 176.600 -0.039 0.000 1.029 107 E CA 0.464 56.917 56.400 0.088 0.000 0.865 107 E CB -1.002 28.730 29.700 0.053 0.000 0.833 107 E HN 0.194 nan 8.360 nan 0.000 0.510 108 G N 1.704 110.495 108.800 -0.014 0.000 2.370 108 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.293 108 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.293 108 G C 0.015 174.744 174.900 -0.285 0.000 0.992 108 G CA 0.547 45.389 45.100 -0.430 0.000 1.247 108 G HN 0.299 nan 8.290 nan 0.000 0.505 109 S N 0.368 116.014 115.700 -0.091 0.000 2.578 109 S HA 0.700 5.170 4.470 -0.000 0.000 0.301 109 S C 0.422 175.039 174.600 0.029 0.000 1.091 109 S CA -0.366 57.786 58.200 -0.079 0.000 1.032 109 S CB 1.394 64.600 63.200 0.011 0.000 1.064 109 S HN 0.906 nan 8.310 nan 0.000 0.508 110 H N -1.457 117.578 119.070 -0.058 0.000 2.677 110 H HA -0.122 4.434 4.556 -0.000 0.000 0.321 110 H C -0.463 174.845 175.328 -0.035 0.000 1.171 110 H CA 0.843 56.870 56.048 -0.035 0.000 1.139 110 H CB -1.692 28.063 29.762 -0.011 0.000 1.515 110 H HN 0.669 nan 8.280 nan 0.000 0.423 111 V N 0.714 120.619 119.914 -0.016 0.000 2.769 111 V HA 0.699 4.819 4.120 -0.000 0.000 0.312 111 V C -0.219 175.848 176.094 -0.044 0.000 1.061 111 V CA -0.982 61.298 62.300 -0.034 0.000 0.931 111 V CB 2.589 34.325 31.823 -0.144 0.000 1.010 111 V HN 0.422 nan 8.190 nan 0.000 0.433 112 R N 4.495 124.989 120.500 -0.009 0.000 2.451 112 R HA 0.666 5.006 4.340 -0.000 0.000 0.307 112 R C -1.795 174.504 176.300 -0.003 0.000 0.965 112 R CA -0.358 55.737 56.100 -0.008 0.000 0.865 112 R CB 1.737 32.051 30.300 0.023 0.000 1.174 112 R HN 0.633 nan 8.270 nan 0.000 0.455 113 V N 6.257 126.155 119.914 -0.027 0.000 2.488 113 V HA 0.358 4.478 4.120 -0.000 0.000 0.277 113 V C 0.090 176.176 176.094 -0.013 0.000 1.046 113 V CA -0.235 62.053 62.300 -0.018 0.000 0.986 113 V CB 1.018 32.818 31.823 -0.038 0.000 0.989 113 V HN 0.610 nan 8.190 nan 0.000 0.475 114 I N 6.106 126.681 120.570 0.008 0.000 2.533 114 I HA 0.626 4.795 4.170 -0.000 0.000 0.290 114 I C 0.001 176.127 176.117 0.015 0.000 1.056 114 I CA -0.477 60.835 61.300 0.019 0.000 1.057 114 I CB 1.983 40.022 38.000 0.065 0.000 1.240 114 I HN 0.812 nan 8.210 nan 0.000 0.423 115 R N 0.000 120.505 120.500 0.008 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