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 2j9d_1_I DATA FIRST_RESID -1 DATA SEQUENCE GSMKKVEAII RPEKLEIVKK ALSDAGYVGM TVSEVKGRGV QGGIVERYRG DATA SEQUENCE REYIVDLIPK VKIELVVKEE DVDNVIDIIC ENARTGNPGD GKIFVIPVER DATA SEQUENCE VVRVRTKEEG KEALLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.905 174.900 0.009 0.000 0.946 -1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 0 S N -1.296 114.409 115.700 0.009 0.000 2.671 0 S HA 0.888 5.358 4.470 0.000 0.000 0.299 0 S C -0.446 174.160 174.600 0.010 0.000 1.116 0 S CA -0.747 57.458 58.200 0.008 0.000 0.912 0 S CB 2.080 65.284 63.200 0.007 0.000 1.130 0 S HN 0.718 nan 8.310 nan 0.000 0.501 1 M N 1.276 120.881 119.600 0.008 0.000 2.591 1 M HA 0.621 5.101 4.480 0.000 0.000 0.306 1 M C -0.970 175.333 176.300 0.005 0.000 1.190 1 M CA -0.649 54.656 55.300 0.008 0.000 0.889 1 M CB 2.398 35.004 32.600 0.011 0.000 1.728 1 M HN 0.552 nan 8.290 nan 0.000 0.458 2 K N 1.519 121.919 120.400 0.001 0.000 2.469 2 K HA 0.465 4.785 4.320 0.000 0.000 0.254 2 K C -1.425 175.172 176.600 -0.005 0.000 0.939 2 K CA -0.850 55.436 56.287 -0.001 0.000 0.812 2 K CB 2.568 35.066 32.500 -0.004 0.000 1.301 2 K HN 0.535 nan 8.250 nan 0.000 0.433 3 K N 1.473 121.875 120.400 0.003 0.000 2.248 3 K HA 0.284 4.604 4.320 0.000 0.000 0.281 3 K C -0.823 175.781 176.600 0.006 0.000 1.054 3 K CA -0.471 55.818 56.287 0.004 0.000 0.903 3 K CB 0.880 33.389 32.500 0.015 0.000 1.077 3 K HN 0.258 nan 8.250 nan 0.000 0.474 4 V N 5.004 124.907 119.914 -0.017 0.000 2.383 4 V HA 0.214 4.334 4.120 0.000 0.000 0.275 4 V C -0.391 175.695 176.094 -0.014 0.000 1.036 4 V CA -0.513 61.772 62.300 -0.026 0.000 0.889 4 V CB 1.086 32.863 31.823 -0.076 0.000 0.985 4 V HN 0.831 nan 8.190 nan 0.000 0.459 5 E N 3.554 123.762 120.200 0.013 0.000 2.145 5 E HA 0.715 5.065 4.350 0.000 0.000 0.270 5 E C -0.518 176.028 176.600 -0.091 0.000 0.906 5 E CA -0.553 55.854 56.400 0.011 0.000 0.761 5 E CB 2.190 31.968 29.700 0.129 0.000 1.116 5 E HN 0.762 nan 8.360 nan 0.000 0.408 6 A N 3.989 126.750 122.820 -0.099 0.000 2.331 6 A HA 0.579 4.899 4.320 0.000 0.000 0.320 6 A C -0.569 176.943 177.584 -0.120 0.000 1.138 6 A CA -0.649 51.296 52.037 -0.153 0.000 0.790 6 A CB 0.446 19.379 19.000 -0.112 0.000 1.206 6 A HN 0.625 nan 8.150 nan 0.000 0.470 7 I N 4.412 124.885 120.570 -0.162 0.000 2.328 7 I HA 0.412 4.582 4.170 0.000 0.000 0.287 7 I C -0.005 176.061 176.117 -0.085 0.000 1.012 7 I CA -0.086 61.158 61.300 -0.093 0.000 1.195 7 I CB 0.618 38.574 38.000 -0.074 0.000 1.350 7 I HN 0.685 nan 8.210 nan 0.000 0.464 8 I N 2.236 122.772 120.570 -0.055 0.000 3.206 8 I HA 0.632 4.802 4.170 0.000 0.000 0.313 8 I C -0.376 175.724 176.117 -0.029 0.000 1.103 8 I CA -1.426 59.846 61.300 -0.046 0.000 0.985 8 I CB 1.532 39.505 38.000 -0.044 0.000 1.240 8 I HN 0.345 nan 8.210 nan 0.000 0.464 9 R N 1.721 122.206 120.500 -0.024 0.000 2.537 9 R HA 0.216 4.556 4.340 0.000 0.000 0.280 9 R C -1.865 174.427 176.300 -0.013 0.000 1.058 9 R CA -1.067 55.023 56.100 -0.016 0.000 1.057 9 R CB 0.138 30.429 30.300 -0.014 0.000 0.973 9 R HN 0.451 nan 8.270 nan 0.000 0.438 10 P HA -0.227 nan 4.420 nan 0.000 0.218 10 P C 0.609 177.905 177.300 -0.007 0.000 1.148 10 P CA 1.211 64.307 63.100 -0.007 0.000 0.822 10 P CB 0.168 31.865 31.700 -0.005 0.000 0.784 11 E N -0.416 119.780 120.200 -0.007 0.000 2.478 11 E HA -0.120 4.230 4.350 0.000 0.000 0.198 11 E C 1.064 177.661 176.600 -0.006 0.000 1.046 11 E CA 0.901 57.298 56.400 -0.005 0.000 0.870 11 E CB -0.511 29.186 29.700 -0.005 0.000 0.818 11 E HN 0.244 nan 8.360 nan 0.000 0.527 12 K N 0.544 120.939 120.400 -0.008 0.000 2.358 12 K HA 0.123 4.443 4.320 0.000 0.000 0.197 12 K C 1.773 178.368 176.600 -0.008 0.000 1.025 12 K CA -0.152 56.130 56.287 -0.009 0.000 1.104 12 K CB 0.124 32.616 32.500 -0.013 0.000 0.855 12 K HN 0.122 nan 8.250 nan 0.000 0.531 13 L N 1.747 122.966 121.223 -0.007 0.000 2.017 13 L HA -0.143 4.197 4.340 0.000 0.000 0.208 13 L C 1.938 178.807 176.870 -0.001 0.000 1.073 13 L CA 2.037 56.873 54.840 -0.005 0.000 0.745 13 L CB -0.248 41.809 42.059 -0.004 0.000 0.894 13 L HN -0.023 nan 8.230 nan 0.000 0.432 14 E N -0.212 119.988 120.200 -0.001 0.000 2.072 14 E HA -0.145 4.205 4.350 0.000 0.000 0.191 14 E C 2.111 178.713 176.600 0.003 0.000 0.985 14 E CA 1.711 58.112 56.400 0.002 0.000 0.801 14 E CB -0.294 29.407 29.700 0.001 0.000 0.750 14 E HN 0.625 nan 8.360 nan 0.000 0.452 15 I N -0.654 119.917 120.570 0.002 0.000 2.252 15 I HA -0.231 3.939 4.170 0.000 0.000 0.245 15 I C 2.110 178.230 176.117 0.005 0.000 1.102 15 I CA 0.551 61.853 61.300 0.003 0.000 1.385 15 I CB -0.192 37.809 38.000 0.000 0.000 1.064 15 I HN -0.011 nan 8.210 nan 0.000 0.414 16 V N 1.046 120.961 119.914 0.002 0.000 2.295 16 V HA -0.325 3.795 4.120 0.000 0.000 0.246 16 V C 2.544 178.647 176.094 0.014 0.000 1.049 16 V CA 2.088 64.390 62.300 0.004 0.000 1.024 16 V CB -0.707 31.113 31.823 -0.006 0.000 0.648 16 V HN 0.419 nan 8.190 nan 0.000 0.447 17 K N 0.036 120.443 120.400 0.012 0.000 2.057 17 K HA -0.269 4.051 4.320 0.000 0.000 0.207 17 K C 2.233 178.849 176.600 0.026 0.000 1.049 17 K CA 1.771 58.070 56.287 0.020 0.000 0.931 17 K CB -0.093 32.416 32.500 0.014 0.000 0.714 17 K HN 0.220 nan 8.250 nan 0.000 0.440 18 K N 0.500 120.911 120.400 0.019 0.000 2.002 18 K HA -0.046 4.274 4.320 0.000 0.000 0.209 18 K C 1.854 178.469 176.600 0.024 0.000 1.048 18 K CA 1.555 57.853 56.287 0.017 0.000 0.930 18 K CB -0.491 32.016 32.500 0.011 0.000 0.714 18 K HN 0.276 nan 8.250 nan 0.000 0.438 19 A N 0.531 123.367 122.820 0.026 0.000 1.908 19 A HA -0.173 4.147 4.320 0.000 0.000 0.218 19 A C 2.223 179.845 177.584 0.064 0.000 1.181 19 A CA 1.696 53.754 52.037 0.035 0.000 0.627 19 A CB -0.791 18.227 19.000 0.030 0.000 0.818 19 A HN 0.289 nan 8.150 nan 0.000 0.445 20 L N -0.436 120.837 121.223 0.084 0.000 2.017 20 L HA -0.182 4.158 4.340 0.000 0.000 0.208 20 L C 2.926 179.880 176.870 0.140 0.000 1.073 20 L CA 1.568 56.506 54.840 0.164 0.000 0.745 20 L CB -0.443 41.696 42.059 0.132 0.000 0.894 20 L HN 0.357 nan 8.230 nan 0.000 0.432 21 S N -0.320 115.423 115.700 0.071 0.000 2.359 21 S HA -0.204 4.266 4.470 0.000 0.000 0.224 21 S C 1.529 176.125 174.600 -0.007 0.000 1.035 21 S CA 1.518 59.736 58.200 0.031 0.000 1.018 21 S CB -0.384 62.828 63.200 0.021 0.000 0.876 21 S HN 0.441 nan 8.310 nan 0.000 0.448 22 D N 1.727 122.126 120.400 -0.001 0.000 2.218 22 D HA 0.008 4.648 4.640 0.000 0.000 0.204 22 D C 1.677 177.948 176.300 -0.049 0.000 0.976 22 D CA 1.091 55.080 54.000 -0.019 0.000 0.853 22 D CB -0.287 40.510 40.800 -0.005 0.000 0.939 22 D HN 0.448 nan 8.370 nan 0.000 0.481 23 A N -0.674 122.112 122.820 -0.056 0.000 2.251 23 A HA 0.470 4.790 4.320 0.000 0.000 0.209 23 A C 1.684 179.026 177.584 -0.403 0.000 1.187 23 A CA 0.884 52.835 52.037 -0.144 0.000 0.823 23 A CB -0.038 18.948 19.000 -0.023 0.000 0.846 23 A HN 0.229 nan 8.150 nan 0.000 0.486 24 G N -2.021 106.592 108.800 -0.311 0.000 2.159 24 G HA2 -0.262 3.698 3.960 0.000 0.000 0.227 24 G HA3 -0.262 3.698 3.960 0.000 0.000 0.227 24 G C -0.096 174.586 174.900 -0.363 0.000 0.986 24 G CA 0.121 45.015 45.100 -0.343 0.000 0.651 24 G HN 0.501 nan 8.290 nan 0.000 0.523 25 Y N -0.033 120.266 120.300 -0.002 0.000 2.676 25 Y HA 0.542 5.092 4.550 0.000 0.000 0.338 25 Y C 1.203 177.102 175.900 -0.002 0.000 1.057 25 Y CA -0.359 57.740 58.100 -0.001 0.000 1.314 25 Y CB 1.593 40.052 38.460 -0.002 0.000 1.164 25 Y HN 0.011 nan 8.280 nan 0.000 0.509 26 V N 2.110 122.090 119.914 0.109 0.000 3.431 26 V HA 0.251 4.371 4.120 0.000 0.000 0.253 26 V C 1.255 177.384 176.094 0.059 0.000 1.184 26 V CA 0.512 62.849 62.300 0.063 0.000 1.104 26 V CB 0.133 31.972 31.823 0.026 0.000 0.799 26 V HN 0.809 nan 8.190 nan 0.000 0.462 27 G N 2.810 111.651 108.800 0.069 0.000 2.444 27 G HA2 0.530 4.490 3.960 0.000 0.000 0.303 27 G HA3 0.530 4.490 3.960 0.000 0.000 0.303 27 G C -0.295 174.632 174.900 0.045 0.000 1.032 27 G CA -0.200 44.930 45.100 0.050 0.000 1.137 27 G HN 0.456 nan 8.290 nan 0.000 0.430 28 M N 0.717 120.337 119.600 0.032 0.000 2.531 28 M HA 0.678 5.158 4.480 0.000 0.000 0.286 28 M C -1.192 175.117 176.300 0.015 0.000 1.232 28 M CA -0.718 54.595 55.300 0.021 0.000 0.877 28 M CB 2.348 34.960 32.600 0.020 0.000 1.726 28 M HN 0.049 nan 8.290 nan 0.000 0.463 29 T N 1.965 116.525 114.554 0.010 0.000 2.829 29 T HA 0.692 5.042 4.350 0.000 0.000 0.280 29 T C -0.804 173.900 174.700 0.007 0.000 0.999 29 T CA -0.547 61.559 62.100 0.009 0.000 0.983 29 T CB 1.884 70.758 68.868 0.010 0.000 0.968 29 T HN 0.534 nan 8.240 nan 0.000 0.446 30 V N 3.270 123.188 119.914 0.006 0.000 2.540 30 V HA 0.768 4.888 4.120 0.000 0.000 0.302 30 V C -0.240 175.857 176.094 0.005 0.000 1.035 30 V CA -0.822 61.480 62.300 0.004 0.000 0.873 30 V CB 1.860 33.685 31.823 0.004 0.000 0.992 30 V HN 1.084 nan 8.190 nan 0.000 0.428 31 S N 2.656 118.359 115.700 0.006 0.000 2.569 31 S HA 0.663 5.133 4.470 0.000 0.000 0.280 31 S C -1.108 173.496 174.600 0.006 0.000 1.111 31 S CA -1.051 57.153 58.200 0.007 0.000 0.887 31 S CB 2.300 65.506 63.200 0.009 0.000 1.095 31 S HN 0.574 nan 8.310 nan 0.000 0.476 32 E N 1.422 121.625 120.200 0.005 0.000 2.229 32 E HA 0.509 4.859 4.350 0.000 0.000 0.283 32 E C 0.171 176.775 176.600 0.006 0.000 1.030 32 E CA -0.418 55.984 56.400 0.004 0.000 0.836 32 E CB 1.576 31.277 29.700 0.003 0.000 1.068 32 E HN 0.690 nan 8.360 nan 0.000 0.401 33 V N -0.242 119.676 119.914 0.007 0.000 3.156 33 V HA 0.626 4.746 4.120 0.000 0.000 0.311 33 V C -0.661 175.438 176.094 0.009 0.000 1.208 33 V CA -1.087 61.220 62.300 0.011 0.000 1.063 33 V CB 2.423 34.257 31.823 0.019 0.000 1.098 33 V HN 0.401 nan 8.190 nan 0.000 0.452 34 K N 0.539 120.945 120.400 0.011 0.000 2.324 34 K HA 0.737 5.057 4.320 0.000 0.000 0.253 34 K C -0.337 176.271 176.600 0.014 0.000 0.932 34 K CA -0.171 56.122 56.287 0.009 0.000 0.799 34 K CB 2.247 34.750 32.500 0.006 0.000 1.154 34 K HN 1.199 nan 8.250 nan 0.000 0.425 35 G N 1.424 110.232 108.800 0.013 0.000 2.473 35 G HA2 0.585 4.545 3.960 0.000 0.000 0.321 35 G HA3 0.585 4.545 3.960 0.000 0.000 0.321 35 G C -1.130 173.779 174.900 0.014 0.000 1.200 35 G CA -0.513 44.597 45.100 0.018 0.000 0.963 35 G HN 0.453 nan 8.290 nan 0.000 0.483 36 R N 0.107 120.619 120.500 0.020 0.000 2.673 36 R HA 0.682 5.022 4.340 0.000 0.000 0.281 36 R C -0.405 175.907 176.300 0.020 0.000 0.991 36 R CA -0.296 55.814 56.100 0.016 0.000 0.896 36 R CB 2.011 32.320 30.300 0.015 0.000 1.201 36 R HN 0.853 nan 8.270 nan 0.000 0.457 37 G N 1.101 109.910 108.800 0.015 0.000 2.947 37 G HA2 0.553 4.513 3.960 0.000 0.000 0.293 37 G HA3 0.553 4.513 3.960 0.000 0.000 0.293 37 G C -1.204 173.703 174.900 0.012 0.000 1.243 37 G CA -0.078 45.032 45.100 0.016 0.000 0.802 37 G HN 0.601 nan 8.290 nan 0.000 0.560 38 V N -0.510 119.410 119.914 0.011 0.000 2.530 38 V HA 0.713 4.833 4.120 0.000 0.000 0.282 38 V C 0.307 176.404 176.094 0.006 0.000 1.048 38 V CA 0.500 62.805 62.300 0.008 0.000 0.997 38 V CB 0.953 32.781 31.823 0.008 0.000 0.987 38 V HN 0.922 nan 8.190 nan 0.000 0.477 39 Q N 2.775 122.578 119.800 0.005 0.000 2.937 39 Q HA 0.648 4.988 4.340 0.000 0.000 0.250 39 Q C 0.967 176.969 176.000 0.004 0.000 1.077 39 Q CA 0.510 56.315 55.803 0.004 0.000 0.495 39 Q CB 1.281 30.022 28.738 0.004 0.000 4.812 39 Q HN 0.817 nan 8.270 nan 0.000 0.275 40 G N -0.298 108.505 108.800 0.004 0.000 2.694 40 G HA2 0.495 4.455 3.960 0.000 0.000 0.212 40 G HA3 0.495 4.455 3.960 0.000 0.000 0.212 40 G C 0.218 175.122 174.900 0.006 0.000 2.030 40 G CA 0.260 45.362 45.100 0.005 0.000 0.731 40 G HN 0.534 nan 8.290 nan 0.000 0.795 41 G N -1.025 107.779 108.800 0.007 0.000 2.543 41 G HA2 0.427 4.387 3.960 0.000 0.000 0.267 41 G HA3 0.427 4.387 3.960 0.000 0.000 0.267 41 G C 0.366 175.270 174.900 0.006 0.000 1.406 41 G CA -0.209 44.895 45.100 0.007 0.000 1.048 41 G HN 0.971 nan 8.290 nan 0.000 0.548 42 I N -1.901 118.672 120.570 0.006 0.000 6.395 42 I HA -0.204 3.966 4.170 0.000 0.000 0.126 42 I C 0.115 176.237 176.117 0.008 0.000 1.812 42 I CA 0.924 62.227 61.300 0.006 0.000 2.112 42 I CB -0.873 37.128 38.000 0.003 0.000 3.457 42 I HN 0.682 nan 8.210 nan 0.000 0.192 43 V N 0.169 120.090 119.914 0.012 0.000 2.439 43 V HA 0.655 4.775 4.120 0.000 0.000 0.277 43 V C 0.147 176.254 176.094 0.023 0.000 1.008 43 V CA -0.501 61.809 62.300 0.017 0.000 0.846 43 V CB 1.445 33.278 31.823 0.016 0.000 1.031 43 V HN 0.328 nan 8.190 nan 0.000 0.441 44 E N 3.430 123.647 120.200 0.029 0.000 2.267 44 E HA 0.719 5.069 4.350 0.000 0.000 0.258 44 E C -0.034 176.602 176.600 0.060 0.000 1.074 44 E CA -0.767 55.656 56.400 0.039 0.000 0.915 44 E CB 1.544 31.267 29.700 0.038 0.000 1.186 44 E HN 0.874 nan 8.360 nan 0.000 0.439 45 R N 0.729 121.268 120.500 0.065 0.000 2.312 45 R HA 0.380 4.720 4.340 0.000 0.000 0.311 45 R C -1.289 175.092 176.300 0.135 0.000 1.004 45 R CA -0.614 55.530 56.100 0.074 0.000 0.902 45 R CB 0.042 30.365 30.300 0.037 0.000 1.073 45 R HN 0.689 nan 8.270 nan 0.000 0.457 46 Y N 1.071 121.372 120.300 0.001 0.000 2.361 46 Y HA 0.446 4.996 4.550 0.000 0.000 0.328 46 Y C 0.479 176.380 175.900 0.001 0.000 1.044 46 Y CA -0.906 57.195 58.100 0.001 0.000 1.085 46 Y CB 1.769 40.230 38.460 0.001 0.000 1.194 46 Y HN 0.966 nan 8.280 nan 0.000 0.438 47 R N 4.140 124.252 120.500 -0.647 0.000 3.333 47 R HA -0.142 4.198 4.340 0.000 0.000 0.256 47 R C 0.272 176.377 176.300 -0.325 0.000 1.010 47 R CA 1.602 57.315 56.100 -0.645 0.000 0.680 47 R CB -1.314 28.269 30.300 -1.196 0.000 1.102 47 R HN 1.686 nan 8.270 nan 0.000 0.440 48 G N -2.313 106.379 108.800 -0.180 0.000 2.317 48 G HA2 0.277 4.237 3.960 0.000 0.000 0.196 48 G HA3 0.277 4.237 3.960 0.000 0.000 0.196 48 G C -0.914 173.958 174.900 -0.045 0.000 1.255 48 G CA -0.157 44.887 45.100 -0.093 0.000 1.243 48 G HN 0.799 nan 8.290 nan 0.000 0.535 49 R N -0.495 119.996 120.500 -0.015 0.000 2.855 49 R HA 0.925 5.265 4.340 0.000 0.000 0.261 49 R C -0.318 175.999 176.300 0.029 0.000 1.826 49 R CA 1.652 57.759 56.100 0.012 0.000 1.435 49 R CB 0.237 30.540 30.300 0.006 0.000 1.383 49 R HN 2.444 nan 8.270 nan 0.000 0.583 50 E N -1.045 119.190 120.200 0.059 0.000 2.388 50 E HA 0.750 5.100 4.350 0.000 0.000 0.289 50 E C -1.129 175.529 176.600 0.096 0.000 0.944 50 E CA -0.143 56.297 56.400 0.067 0.000 0.792 50 E CB 0.411 30.148 29.700 0.062 0.000 1.239 50 E HN 2.133 nan 8.360 nan 0.000 0.412 51 Y N -2.009 118.328 120.300 0.062 0.000 2.741 51 Y HA 0.937 5.487 4.550 0.000 0.000 0.339 51 Y C -0.601 175.313 175.900 0.024 0.000 1.226 51 Y CA -0.404 57.724 58.100 0.047 0.000 1.072 51 Y CB 0.407 38.896 38.460 0.048 0.000 1.331 51 Y HN 2.367 nan 8.280 nan 0.000 0.453 52 I N 0.930 121.506 120.570 0.010 0.000 2.672 52 I HA 0.599 4.769 4.170 0.000 0.000 0.274 52 I C -0.869 175.246 176.117 -0.003 0.000 1.349 52 I CA -0.651 60.653 61.300 0.005 0.000 1.149 52 I CB 0.462 38.467 38.000 0.008 0.000 1.435 52 I HN 2.145 nan 8.210 nan 0.000 0.444 53 V N 1.678 121.589 119.914 -0.004 0.000 2.334 53 V HA 0.781 4.901 4.120 0.000 0.000 0.281 53 V C 0.455 176.547 176.094 -0.003 0.000 1.016 53 V CA 0.123 62.418 62.300 -0.008 0.000 0.832 53 V CB 0.932 32.748 31.823 -0.013 0.000 0.999 53 V HN 0.936 nan 8.190 nan 0.000 0.439 54 D N 4.167 124.566 120.400 -0.002 0.000 2.392 54 D HA 0.162 4.802 4.640 0.000 0.000 0.206 54 D C 0.516 176.818 176.300 0.002 0.000 1.046 54 D CA 0.116 54.117 54.000 0.001 0.000 0.865 54 D CB 0.217 41.019 40.800 0.003 0.000 0.969 54 D HN 0.544 nan 8.370 nan 0.000 0.509 55 L N 0.291 121.514 121.223 0.000 0.000 2.325 55 L HA 0.505 4.845 4.340 0.000 0.000 0.279 55 L C -0.702 176.168 176.870 -0.000 0.000 1.054 55 L CA -0.892 53.949 54.840 0.002 0.000 0.804 55 L CB 1.419 43.478 42.059 0.001 0.000 1.200 55 L HN -0.125 nan 8.230 nan 0.000 0.436 56 I N 3.023 123.594 120.570 0.001 0.000 2.827 56 I HA 0.401 4.571 4.170 0.000 0.000 0.298 56 I C -2.461 173.656 176.117 0.000 0.000 1.235 56 I CA -2.084 59.216 61.300 -0.000 0.000 1.021 56 I CB 2.721 40.720 38.000 -0.001 0.000 1.259 56 I HN 0.288 nan 8.210 nan 0.000 0.427 57 P HA 0.210 nan 4.420 nan 0.000 0.264 57 P C -1.175 176.124 177.300 -0.002 0.000 1.193 57 P CA -0.081 63.018 63.100 -0.001 0.000 0.763 57 P CB 0.380 32.078 31.700 -0.002 0.000 0.810 58 K N 1.470 121.869 120.400 -0.001 0.000 2.439 58 K HA 0.638 4.958 4.320 0.000 0.000 0.260 58 K C -1.039 175.559 176.600 -0.003 0.000 1.032 58 K CA -0.995 55.289 56.287 -0.004 0.000 0.882 58 K CB 1.948 34.446 32.500 -0.004 0.000 1.420 58 K HN 0.052 nan 8.250 nan 0.000 0.455 59 V N 1.305 121.214 119.914 -0.008 0.000 2.555 59 V HA 0.349 4.469 4.120 0.000 0.000 0.302 59 V C -0.282 175.806 176.094 -0.010 0.000 1.038 59 V CA -0.889 61.407 62.300 -0.007 0.000 0.887 59 V CB 1.885 33.703 31.823 -0.008 0.000 0.991 59 V HN 0.565 nan 8.190 nan 0.000 0.434 60 K N 5.060 125.459 120.400 -0.003 0.000 2.240 60 K HA 0.625 4.945 4.320 0.000 0.000 0.271 60 K C -1.198 175.399 176.600 -0.005 0.000 1.018 60 K CA -0.483 55.802 56.287 -0.002 0.000 0.874 60 K CB 0.956 33.465 32.500 0.016 0.000 1.098 60 K HN 0.620 nan 8.250 nan 0.000 0.458 61 I N 3.727 124.288 120.570 -0.016 0.000 2.377 61 I HA 0.228 4.398 4.170 0.000 0.000 0.293 61 I C -0.302 175.807 176.117 -0.013 0.000 0.987 61 I CA -0.577 60.714 61.300 -0.014 0.000 1.185 61 I CB 1.722 39.708 38.000 -0.024 0.000 1.341 61 I HN 0.531 nan 8.210 nan 0.000 0.455 62 E N 6.066 126.264 120.200 -0.004 0.000 2.199 62 E HA 0.543 4.893 4.350 0.000 0.000 0.265 62 E C -1.461 175.134 176.600 -0.007 0.000 0.882 62 E CA -0.838 55.561 56.400 -0.001 0.000 0.759 62 E CB 2.802 32.509 29.700 0.011 0.000 1.148 62 E HN 0.198 nan 8.360 nan 0.000 0.412 63 L N 3.637 124.848 121.223 -0.021 0.000 2.409 63 L HA 0.394 4.734 4.340 0.000 0.000 0.272 63 L C -1.446 175.407 176.870 -0.029 0.000 0.980 63 L CA -0.924 53.899 54.840 -0.028 0.000 0.826 63 L CB 1.946 43.963 42.059 -0.069 0.000 1.268 63 L HN 0.322 nan 8.230 nan 0.000 0.407 64 V N 5.890 125.799 119.914 -0.009 0.000 2.383 64 V HA 0.692 4.812 4.120 0.000 0.000 0.275 64 V C -0.077 176.017 176.094 0.000 0.000 1.036 64 V CA -0.313 61.984 62.300 -0.004 0.000 0.889 64 V CB 1.512 33.339 31.823 0.007 0.000 0.985 64 V HN 0.650 nan 8.190 nan 0.000 0.459 65 V N 2.397 122.304 119.914 -0.012 0.000 3.102 65 V HA 0.643 4.763 4.120 0.000 0.000 0.312 65 V C -0.302 175.800 176.094 0.013 0.000 1.135 65 V CA -1.538 60.765 62.300 0.004 0.000 1.022 65 V CB 1.874 33.662 31.823 -0.058 0.000 1.056 65 V HN 0.677 nan 8.190 nan 0.000 0.436 66 K N 1.348 121.771 120.400 0.037 0.000 2.436 66 K HA 0.077 4.397 4.320 0.000 0.000 0.275 66 K C 1.472 178.084 176.600 0.020 0.000 0.999 66 K CA 0.711 57.017 56.287 0.032 0.000 0.980 66 K CB 0.853 33.380 32.500 0.045 0.000 0.919 66 K HN 0.971 nan 8.250 nan 0.000 0.484 67 E N 3.203 123.411 120.200 0.014 0.000 2.130 67 E HA -0.297 4.053 4.350 0.000 0.000 0.196 67 E C 1.112 177.718 176.600 0.011 0.000 0.998 67 E CA 1.669 58.073 56.400 0.008 0.000 0.806 67 E CB -0.067 29.638 29.700 0.008 0.000 0.738 67 E HN 0.681 nan 8.360 nan 0.000 0.459 68 E N 0.982 121.195 120.200 0.021 0.000 2.268 68 E HA -0.203 4.147 4.350 0.000 0.000 0.195 68 E C 0.851 177.474 176.600 0.038 0.000 0.995 68 E CA 1.188 57.605 56.400 0.027 0.000 0.836 68 E CB -0.139 29.580 29.700 0.031 0.000 0.763 68 E HN 0.354 nan 8.360 nan 0.000 0.491 69 D N 0.889 121.317 120.400 0.046 0.000 2.349 69 D HA 0.036 4.676 4.640 0.000 0.000 0.215 69 D C 1.939 178.220 176.300 -0.032 0.000 1.016 69 D CA 0.108 54.148 54.000 0.066 0.000 0.870 69 D CB 0.478 41.366 40.800 0.147 0.000 0.917 69 D HN 0.051 nan 8.370 nan 0.000 0.524 70 V N 1.306 121.197 119.914 -0.038 0.000 2.295 70 V HA -0.233 3.887 4.120 0.000 0.000 0.246 70 V C 1.879 177.939 176.094 -0.057 0.000 1.049 70 V CA 1.683 63.943 62.300 -0.066 0.000 1.024 70 V CB -0.287 31.514 31.823 -0.037 0.000 0.648 70 V HN 0.059 nan 8.190 nan 0.000 0.447 71 D N 0.040 120.426 120.400 -0.024 0.000 2.123 71 D HA -0.178 4.462 4.640 0.000 0.000 0.196 71 D C 2.065 178.357 176.300 -0.013 0.000 0.992 71 D CA 1.652 55.643 54.000 -0.014 0.000 0.833 71 D CB -0.469 40.331 40.800 0.001 0.000 0.954 71 D HN 0.464 nan 8.370 nan 0.000 0.455 72 N N 0.101 118.805 118.700 0.006 0.000 2.120 72 N HA -0.128 4.612 4.740 0.000 0.000 0.188 72 N C 1.667 177.175 175.510 -0.003 0.000 1.024 72 N CA 0.939 54.013 53.050 0.040 0.000 0.852 72 N CB -0.143 38.422 38.487 0.129 0.000 1.003 72 N HN -0.038 nan 8.380 nan 0.000 0.424 73 V N 0.929 120.760 119.914 -0.137 0.000 2.332 73 V HA -0.206 3.914 4.120 0.000 0.000 0.248 73 V C 2.294 178.314 176.094 -0.124 0.000 1.055 73 V CA 1.480 63.629 62.300 -0.251 0.000 1.038 73 V CB -0.504 31.047 31.823 -0.453 0.000 0.651 73 V HN 0.352 nan 8.190 nan 0.000 0.450 74 I N -0.029 120.485 120.570 -0.094 0.000 2.226 74 I HA -0.228 3.942 4.170 0.000 0.000 0.245 74 I C 2.359 178.450 176.117 -0.043 0.000 1.100 74 I CA 1.593 62.853 61.300 -0.067 0.000 1.374 74 I CB -0.476 37.492 38.000 -0.053 0.000 1.057 74 I HN 0.335 nan 8.210 nan 0.000 0.413 75 D N 0.996 121.381 120.400 -0.026 0.000 2.104 75 D HA -0.166 4.474 4.640 0.000 0.000 0.194 75 D C 2.240 178.537 176.300 -0.005 0.000 0.994 75 D CA 1.472 55.466 54.000 -0.010 0.000 0.830 75 D CB -0.241 40.562 40.800 0.005 0.000 0.959 75 D HN 0.329 nan 8.370 nan 0.000 0.452 76 I N 0.788 121.361 120.570 0.005 0.000 2.163 76 I HA -0.249 3.921 4.170 0.000 0.000 0.243 76 I C 2.473 178.588 176.117 -0.003 0.000 1.085 76 I CA 0.812 62.122 61.300 0.017 0.000 1.347 76 I CB -0.168 37.864 38.000 0.053 0.000 1.044 76 I HN -0.034 nan 8.210 nan 0.000 0.408 77 I N -0.082 120.473 120.570 -0.024 0.000 2.179 77 I HA -0.331 3.839 4.170 0.000 0.000 0.242 77 I C 2.683 178.779 176.117 -0.034 0.000 1.088 77 I CA 1.248 62.527 61.300 -0.034 0.000 1.357 77 I CB -0.455 37.510 38.000 -0.058 0.000 1.051 77 I HN 0.368 nan 8.210 nan 0.000 0.409 78 C N 0.374 119.652 119.300 -0.035 0.000 2.432 78 C HA -0.182 4.278 4.460 0.000 0.000 0.277 78 C C 2.793 177.770 174.990 -0.021 0.000 1.249 78 C CA 1.026 60.024 59.018 -0.032 0.000 1.725 78 C CB -1.010 26.712 27.740 -0.031 0.000 2.028 78 C HN 0.522 nan 8.230 nan 0.000 0.477 79 E N 0.855 121.047 120.200 -0.013 0.000 2.085 79 E HA -0.224 4.126 4.350 0.000 0.000 0.194 79 E C 1.485 178.081 176.600 -0.007 0.000 0.994 79 E CA 1.612 58.007 56.400 -0.007 0.000 0.801 79 E CB -0.129 29.571 29.700 -0.001 0.000 0.743 79 E HN 0.698 nan 8.360 nan 0.000 0.453 80 N N -0.916 117.780 118.700 -0.007 0.000 2.405 80 N HA 0.059 4.799 4.740 0.000 0.000 0.175 80 N C 1.092 176.595 175.510 -0.011 0.000 1.051 80 N CA 0.668 53.714 53.050 -0.006 0.000 0.899 80 N CB 0.429 38.915 38.487 -0.001 0.000 1.000 80 N HN 0.127 nan 8.380 nan 0.000 0.451 81 A N 0.995 123.805 122.820 -0.018 0.000 2.147 81 A HA 0.079 4.399 4.320 0.000 0.000 0.211 81 A C 0.891 178.462 177.584 -0.022 0.000 1.160 81 A CA -0.086 51.938 52.037 -0.023 0.000 0.781 81 A CB -0.112 18.868 19.000 -0.034 0.000 0.842 81 A HN 0.291 nan 8.150 nan 0.000 0.475 82 R N -0.165 120.323 120.500 -0.020 0.000 2.582 82 R HA 0.439 4.779 4.340 0.000 0.000 0.271 82 R C 0.471 176.763 176.300 -0.013 0.000 1.078 82 R CA 0.658 56.747 56.100 -0.019 0.000 1.127 82 R CB 0.263 30.552 30.300 -0.018 0.000 1.038 82 R HN 0.107 nan 8.270 nan 0.000 0.500 83 T N -2.670 111.877 114.554 -0.013 0.000 2.993 83 T HA 0.266 4.616 4.350 0.000 0.000 0.260 83 T C 1.259 175.954 174.700 -0.008 0.000 0.939 83 T CA 0.187 62.282 62.100 -0.009 0.000 0.886 83 T CB 0.445 69.308 68.868 -0.009 0.000 1.209 83 T HN 0.972 nan 8.240 nan 0.000 0.518 84 G N 1.823 110.617 108.800 -0.009 0.000 2.175 84 G HA2 -0.200 3.760 3.960 0.000 0.000 0.244 84 G HA3 -0.200 3.760 3.960 0.000 0.000 0.244 84 G C -0.199 174.697 174.900 -0.006 0.000 0.982 84 G CA -0.060 45.036 45.100 -0.007 0.000 0.641 84 G HN 0.655 nan 8.290 nan 0.000 0.527 85 N N 1.030 119.726 118.700 -0.007 0.000 2.430 85 N HA 0.548 5.288 4.740 0.000 0.000 0.298 85 N C -2.853 172.653 175.510 -0.007 0.000 1.130 85 N CA -1.409 51.638 53.050 -0.006 0.000 0.894 85 N CB 1.496 39.980 38.487 -0.005 0.000 1.209 85 N HN -0.032 nan 8.380 nan 0.000 0.503 86 P HA 0.111 nan 4.420 nan 0.000 0.265 86 P C 0.691 177.987 177.300 -0.006 0.000 1.193 86 P CA 0.587 63.684 63.100 -0.005 0.000 0.765 86 P CB 0.325 32.024 31.700 -0.002 0.000 0.823 87 G N 2.347 111.142 108.800 -0.009 0.000 2.148 87 G HA2 -0.185 3.775 3.960 0.000 0.000 0.203 87 G HA3 -0.185 3.775 3.960 0.000 0.000 0.203 87 G C 0.741 175.630 174.900 -0.018 0.000 0.993 87 G CA -0.048 45.046 45.100 -0.011 0.000 0.661 87 G HN 0.441 nan 8.290 nan 0.000 0.518 88 D N 0.590 120.977 120.400 -0.022 0.000 2.219 88 D HA 0.348 4.988 4.640 0.000 0.000 0.205 88 D C 1.795 178.069 176.300 -0.044 0.000 0.970 88 D CA 2.495 56.478 54.000 -0.029 0.000 0.851 88 D CB 0.053 40.836 40.800 -0.028 0.000 0.943 88 D HN 1.691 nan 8.370 nan 0.000 0.488 89 G N -0.463 108.306 108.800 -0.051 0.000 2.422 89 G HA2 -0.069 3.891 3.960 0.000 0.000 0.607 89 G HA3 -0.069 3.891 3.960 0.000 0.000 0.607 89 G C -1.116 173.711 174.900 -0.121 0.000 1.270 89 G CA -0.806 44.246 45.100 -0.080 0.000 0.992 89 G HN 0.087 nan 8.290 nan 0.000 0.499 90 K N -0.826 119.445 120.400 -0.215 0.000 2.477 90 K HA 0.704 5.024 4.320 0.000 0.000 0.255 90 K C -0.831 175.438 176.600 -0.552 0.000 0.952 90 K CA -0.881 55.195 56.287 -0.352 0.000 0.826 90 K CB 2.561 34.822 32.500 -0.398 0.000 1.331 90 K HN 0.493 nan 8.250 nan 0.000 0.437 91 I N 2.113 122.369 120.570 -0.524 0.000 2.465 91 I HA 0.424 4.594 4.170 0.000 0.000 0.291 91 I C -1.115 174.744 176.117 -0.430 0.000 1.014 91 I CA -0.857 60.172 61.300 -0.450 0.000 1.093 91 I CB 0.996 38.874 38.000 -0.203 0.000 1.267 91 I HN 0.342 nan 8.210 nan 0.000 0.431 92 F N 4.802 124.740 119.950 -0.020 0.000 2.508 92 F HA 0.579 5.106 4.527 -0.000 0.000 0.325 92 F C -0.045 175.742 175.800 -0.023 0.000 1.090 92 F CA -1.153 56.836 58.000 -0.019 0.000 0.945 92 F CB 1.793 40.784 39.000 -0.015 0.000 1.156 92 F HN -0.047 nan 8.300 nan 0.000 0.463 93 V N 4.575 124.593 119.914 0.174 0.000 2.384 93 V HA 0.513 4.633 4.120 0.000 0.000 0.287 93 V C -0.200 175.934 176.094 0.067 0.000 1.020 93 V CA -0.637 61.712 62.300 0.081 0.000 0.850 93 V CB 1.595 33.443 31.823 0.041 0.000 0.987 93 V HN 0.576 nan 8.190 nan 0.000 0.436 94 I N 6.942 127.541 120.570 0.047 0.000 2.465 94 I HA 0.448 4.618 4.170 0.000 0.000 0.291 94 I C -2.359 173.766 176.117 0.014 0.000 1.014 94 I CA -2.197 59.119 61.300 0.026 0.000 1.093 94 I CB 3.034 41.050 38.000 0.027 0.000 1.267 94 I HN 0.424 nan 8.210 nan 0.000 0.431 95 P HA 0.102 nan 4.420 nan 0.000 0.271 95 P C -0.824 176.478 177.300 0.004 0.000 1.216 95 P CA -0.068 63.035 63.100 0.004 0.000 0.771 95 P CB 1.180 32.881 31.700 0.001 0.000 0.864 96 V N 4.042 123.958 119.914 0.004 0.000 2.409 96 V HA 0.158 4.278 4.120 0.000 0.000 0.291 96 V C 1.261 177.357 176.094 0.004 0.000 1.020 96 V CA -0.121 62.181 62.300 0.004 0.000 0.848 96 V CB 1.336 33.163 31.823 0.006 0.000 0.990 96 V HN 0.527 nan 8.190 nan 0.000 0.430 97 E N 3.405 123.606 120.200 0.003 0.000 2.318 97 E HA 0.207 4.557 4.350 0.000 0.000 0.193 97 E C 0.334 176.936 176.600 0.004 0.000 0.998 97 E CA 0.392 56.794 56.400 0.003 0.000 0.859 97 E CB 0.530 30.231 29.700 0.001 0.000 0.812 97 E HN 0.494 nan 8.360 nan 0.000 0.492 98 R N -0.060 120.443 120.500 0.004 0.000 2.594 98 R HA 0.400 4.740 4.340 0.000 0.000 0.265 98 R C -1.716 174.588 176.300 0.006 0.000 1.070 98 R CA -0.473 55.630 56.100 0.005 0.000 0.909 98 R CB 2.483 32.785 30.300 0.004 0.000 1.243 98 R HN -0.167 nan 8.270 nan 0.000 0.455 99 V N 2.820 122.739 119.914 0.007 0.000 2.588 99 V HA 0.579 4.699 4.120 0.000 0.000 0.304 99 V C -0.723 175.376 176.094 0.008 0.000 1.042 99 V CA -0.788 61.517 62.300 0.008 0.000 0.877 99 V CB 2.159 33.989 31.823 0.011 0.000 0.996 99 V HN 0.442 nan 8.190 nan 0.000 0.425 100 V N 4.193 124.112 119.914 0.007 0.000 2.638 100 V HA 0.508 4.628 4.120 0.000 0.000 0.306 100 V C -0.042 176.056 176.094 0.007 0.000 1.052 100 V CA -0.858 61.446 62.300 0.007 0.000 0.885 100 V CB 2.029 33.855 31.823 0.005 0.000 0.999 100 V HN 0.876 nan 8.190 nan 0.000 0.424 101 R N 2.808 123.312 120.500 0.007 0.000 2.267 101 R HA 0.358 4.698 4.340 0.000 0.000 0.319 101 R C 0.756 177.059 176.300 0.006 0.000 1.067 101 R CA -0.207 55.897 56.100 0.007 0.000 0.936 101 R CB 1.288 31.593 30.300 0.007 0.000 1.006 101 R HN 0.632 nan 8.270 nan 0.000 0.452 102 V N 5.233 125.150 119.914 0.006 0.000 2.332 102 V HA -0.286 3.834 4.120 0.000 0.000 0.248 102 V C 2.486 178.582 176.094 0.004 0.000 1.055 102 V CA 2.145 64.447 62.300 0.005 0.000 1.038 102 V CB -0.676 31.150 31.823 0.005 0.000 0.651 102 V HN 0.773 nan 8.190 nan 0.000 0.450 103 R N 0.296 120.799 120.500 0.005 0.000 2.073 103 R HA -0.132 4.208 4.340 0.000 0.000 0.229 103 R C 2.188 178.490 176.300 0.004 0.000 1.120 103 R CA 2.027 58.130 56.100 0.004 0.000 0.967 103 R CB -0.170 30.132 30.300 0.004 0.000 0.862 103 R HN 0.678 nan 8.270 nan 0.000 0.436 104 T N -3.484 111.072 114.554 0.004 0.000 2.985 104 T HA 0.259 4.609 4.350 0.000 0.000 0.254 104 T C 0.544 175.247 174.700 0.004 0.000 1.021 104 T CA -0.103 61.999 62.100 0.004 0.000 0.957 104 T CB 0.298 69.169 68.868 0.004 0.000 1.047 104 T HN 0.230 nan 8.240 nan 0.000 0.511 105 K N 0.927 121.329 120.400 0.004 0.000 3.341 105 K HA -0.147 4.173 4.320 0.000 0.000 0.305 105 K C -0.120 176.483 176.600 0.004 0.000 1.270 105 K CA 0.597 56.886 56.287 0.004 0.000 0.897 105 K CB -1.267 31.235 32.500 0.003 0.000 1.264 105 K HN 0.632 nan 8.250 nan 0.000 0.468 106 E N 1.138 121.341 120.200 0.005 0.000 2.442 106 E HA -0.009 4.341 4.350 0.000 0.000 0.262 106 E C -0.001 176.603 176.600 0.006 0.000 1.004 106 E CA 0.792 57.195 56.400 0.005 0.000 0.928 106 E CB 0.548 30.252 29.700 0.006 0.000 0.937 106 E HN 0.140 nan 8.360 nan 0.000 0.446 107 E N 0.404 120.608 120.200 0.006 0.000 2.378 107 E HA 0.534 4.884 4.350 0.000 0.000 0.265 107 E C 0.107 176.712 176.600 0.008 0.000 0.932 107 E CA -0.593 55.810 56.400 0.007 0.000 0.795 107 E CB 1.740 31.444 29.700 0.006 0.000 1.296 107 E HN 0.719 nan 8.360 nan 0.000 0.438 108 G N 1.275 110.080 108.800 0.008 0.000 2.698 108 G HA2 -0.368 3.592 3.960 0.000 0.000 0.233 108 G HA3 -0.368 3.592 3.960 0.000 0.000 0.233 108 G C 0.455 175.363 174.900 0.012 0.000 1.352 108 G CA 0.415 45.520 45.100 0.010 0.000 0.879 108 G HN 0.680 nan 8.290 nan 0.000 0.567 109 K N -0.018 120.391 120.400 0.014 0.000 2.442 109 K HA 0.046 4.366 4.320 0.000 0.000 0.198 109 K C 1.722 178.332 176.600 0.018 0.000 1.044 109 K CA 2.218 58.516 56.287 0.018 0.000 0.948 109 K CB 0.001 32.512 32.500 0.019 0.000 0.762 109 K HN 0.466 nan 8.250 nan 0.000 0.472 110 E N 1.420 121.628 120.200 0.014 0.000 2.112 110 E HA 0.002 4.352 4.350 0.000 0.000 0.190 110 E C 2.025 178.632 176.600 0.013 0.000 0.979 110 E CA 1.136 57.543 56.400 0.012 0.000 0.814 110 E CB -0.224 29.481 29.700 0.009 0.000 0.762 110 E HN 0.464 nan 8.360 nan 0.000 0.460 111 A N 0.516 123.343 122.820 0.012 0.000 2.125 111 A HA -0.112 4.208 4.320 0.000 0.000 0.219 111 A C 1.799 179.392 177.584 0.016 0.000 1.156 111 A CA 0.807 52.851 52.037 0.012 0.000 0.671 111 A CB -0.323 18.684 19.000 0.011 0.000 0.794 111 A HN 0.146 nan 8.150 nan 0.000 0.459 112 L N -0.457 120.778 121.223 0.020 0.000 2.217 112 L HA 0.062 4.402 4.340 0.000 0.000 0.211 112 L C 0.680 177.567 176.870 0.029 0.000 1.107 112 L CA 0.557 55.413 54.840 0.027 0.000 0.783 112 L CB -0.797 41.283 42.059 0.034 0.000 0.919 112 L HN 0.204 nan 8.230 nan 0.000 0.442 113 L N 0.024 121.260 121.223 0.022 0.000 2.506 113 L HA 0.053 4.393 4.340 0.000 0.000 0.281 113 L C 0.610 177.489 176.870 0.015 0.000 1.228 113 L CA 0.679 55.529 54.840 0.017 0.000 0.850 113 L CB -0.280 41.786 42.059 0.010 0.000 1.110 113 L HN 0.227 nan 8.230 nan 0.000 0.496 114 E N 0.000 120.207 120.200 0.011 0.000 2.725 114 E HA 0.000 4.350 4.350 0.000 0.000 0.291 114 E CA 0.000 56.406 56.400 0.009 0.000 0.976 114 E CB 0.000 29.709 29.700 0.015 0.000 0.812 114 E HN 0.000 nan 8.360 nan 0.000 0.440