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 3ker_1_C DATA FIRST_RESID 1 DATA SEQUENCE PFVELETNLP ASRIPAGLEN RLCAATATIL DKPEDRVSVT IRPGMTLLMN DATA SEQUENCE KSTEPCAHLL VSSIGVVGTA EQNRTHSASF FKFLTEELSL DQDRIVIRFF DATA SEQUENCE PLEAWQIGKK GTVMTFL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.011 177.300 -0.482 0.000 1.155 1 P CA 0.000 62.973 63.100 -0.212 0.000 0.800 1 P CB 0.000 31.654 31.700 -0.077 0.000 0.726 2 F N -0.012 119.928 119.950 -0.018 0.000 2.507 2 F HA 0.624 5.151 4.527 0.000 0.000 0.328 2 F C -0.327 175.443 175.800 -0.050 0.000 1.136 2 F CA -0.789 57.191 58.000 -0.034 0.000 0.930 2 F CB 2.164 41.140 39.000 -0.040 0.000 1.166 2 F HN -0.105 nan 8.300 nan 0.000 0.436 3 V N 2.913 122.867 119.914 0.066 0.000 2.487 3 V HA 0.473 4.592 4.120 -0.000 0.000 0.298 3 V C -0.708 175.374 176.094 -0.021 0.000 1.028 3 V CA -0.840 61.441 62.300 -0.031 0.000 0.860 3 V CB 1.854 33.620 31.823 -0.094 0.000 0.991 3 V HN 0.687 nan 8.190 nan 0.000 0.427 4 E N 3.749 123.921 120.200 -0.047 0.000 2.199 4 E HA 0.595 4.945 4.350 -0.000 0.000 0.265 4 E C -1.366 175.199 176.600 -0.058 0.000 0.882 4 E CA -0.751 55.628 56.400 -0.036 0.000 0.759 4 E CB 2.635 32.318 29.700 -0.028 0.000 1.148 4 E HN 0.463 nan 8.360 nan 0.000 0.412 5 L N 2.799 124.000 121.223 -0.037 0.000 2.316 5 L HA 0.403 4.743 4.340 -0.000 0.000 0.280 5 L C -0.993 175.873 176.870 -0.006 0.000 1.006 5 L CA -0.253 54.569 54.840 -0.030 0.000 0.836 5 L CB 1.318 43.368 42.059 -0.015 0.000 1.221 5 L HN 0.534 nan 8.230 nan 0.000 0.418 6 E N 2.807 123.015 120.200 0.013 0.000 2.171 6 E HA 0.620 4.970 4.350 -0.000 0.000 0.271 6 E C -1.235 175.394 176.600 0.047 0.000 0.916 6 E CA -0.365 56.050 56.400 0.024 0.000 0.774 6 E CB 1.460 31.171 29.700 0.017 0.000 1.128 6 E HN 0.645 nan 8.360 nan 0.000 0.403 7 T N 1.986 116.558 114.554 0.030 0.000 2.883 7 T HA 0.212 4.562 4.350 -0.000 0.000 0.301 7 T C -0.000 174.713 174.700 0.022 0.000 1.158 7 T CA -0.685 61.431 62.100 0.027 0.000 1.007 7 T CB 0.794 69.666 68.868 0.006 0.000 1.186 7 T HN 0.597 nan 8.240 nan 0.000 0.499 8 N N 2.447 121.160 118.700 0.021 0.000 2.336 8 N HA 0.133 4.873 4.740 -0.000 0.000 0.189 8 N C 0.441 175.955 175.510 0.007 0.000 1.113 8 N CA -0.055 53.004 53.050 0.015 0.000 0.858 8 N CB -0.426 38.072 38.487 0.018 0.000 0.970 8 N HN 0.498 nan 8.380 nan 0.000 0.471 9 L N 1.152 122.378 121.223 0.004 0.000 2.456 9 L HA 0.260 4.599 4.340 -0.000 0.000 0.272 9 L C -2.062 174.808 176.870 0.001 0.000 1.189 9 L CA -1.621 53.219 54.840 0.000 0.000 0.846 9 L CB 0.540 42.597 42.059 -0.004 0.000 1.111 9 L HN -0.051 nan 8.230 nan 0.000 0.475 10 P HA 0.093 nan 4.420 nan 0.000 0.277 10 P C -0.040 177.260 177.300 -0.000 0.000 1.240 10 P CA -0.324 62.776 63.100 0.000 0.000 0.798 10 P CB 0.946 32.646 31.700 -0.000 0.000 0.979 11 A N 2.253 125.073 122.820 0.001 0.000 1.892 11 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 11 A C 2.200 179.784 177.584 0.001 0.000 1.188 11 A CA 2.770 54.808 52.037 0.001 0.000 0.631 11 A CB -2.034 16.967 19.000 0.002 0.000 0.822 11 A HN 0.645 nan 8.150 nan 0.000 0.447 12 S N -0.467 115.233 115.700 -0.000 0.000 2.387 12 S HA -0.195 4.275 4.470 -0.000 0.000 0.230 12 S C 1.859 176.458 174.600 -0.002 0.000 1.035 12 S CA 1.356 59.555 58.200 -0.001 0.000 1.014 12 S CB -0.473 62.727 63.200 -0.001 0.000 0.836 12 S HN 0.580 nan 8.310 nan 0.000 0.466 13 R N 0.407 120.906 120.500 -0.003 0.000 2.313 13 R HA 0.338 4.678 4.340 -0.000 0.000 0.199 13 R C -0.054 176.242 176.300 -0.007 0.000 0.958 13 R CA 0.127 56.224 56.100 -0.005 0.000 1.047 13 R CB -0.197 30.100 30.300 -0.006 0.000 0.955 13 R HN 0.490 nan 8.270 nan 0.000 0.481 14 I N 2.789 123.356 120.570 -0.004 0.000 2.325 14 I HA 0.157 4.327 4.170 -0.000 0.000 0.291 14 I C -2.030 174.086 176.117 -0.002 0.000 1.019 14 I CA -2.206 59.092 61.300 -0.003 0.000 1.302 14 I CB 1.226 39.228 38.000 0.003 0.000 1.401 14 I HN -0.280 nan 8.210 nan 0.000 0.485 15 P HA -0.031 nan 4.420 nan 0.000 0.258 15 P C -0.333 176.971 177.300 0.006 0.000 1.172 15 P CA -0.052 63.044 63.100 -0.007 0.000 0.762 15 P CB 0.384 32.070 31.700 -0.023 0.000 0.764 16 A N 3.940 126.763 122.820 0.006 0.000 2.540 16 A HA 0.397 4.717 4.320 -0.000 0.000 0.239 16 A C 1.659 179.255 177.584 0.021 0.000 1.061 16 A CA 0.661 52.705 52.037 0.012 0.000 0.758 16 A CB -1.002 18.003 19.000 0.009 0.000 0.991 16 A HN 0.920 nan 8.150 nan 0.000 0.502 17 G N 0.990 109.807 108.800 0.027 0.000 2.179 17 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 17 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 17 G C 0.808 175.746 174.900 0.063 0.000 0.977 17 G CA 0.762 45.885 45.100 0.039 0.000 0.641 17 G HN 1.588 nan 8.290 nan 0.000 0.533 18 L N 1.632 122.894 121.223 0.066 0.000 2.051 18 L HA -0.103 4.236 4.340 -0.000 0.000 0.214 18 L C 2.932 179.883 176.870 0.136 0.000 1.076 18 L CA 3.218 58.125 54.840 0.113 0.000 0.758 18 L CB -0.351 41.759 42.059 0.085 0.000 0.890 18 L HN 0.611 nan 8.230 nan 0.000 0.433 19 E N -0.789 119.459 120.200 0.079 0.000 2.085 19 E HA -0.260 4.089 4.350 -0.000 0.000 0.194 19 E C 1.686 178.314 176.600 0.046 0.000 0.994 19 E CA 1.753 58.186 56.400 0.055 0.000 0.801 19 E CB -1.036 28.681 29.700 0.030 0.000 0.743 19 E HN 0.682 nan 8.360 nan 0.000 0.453 20 N N 1.325 120.054 118.700 0.049 0.000 2.058 20 N HA -0.110 4.630 4.740 -0.000 0.000 0.191 20 N C 2.103 177.643 175.510 0.050 0.000 1.037 20 N CA 1.269 54.342 53.050 0.037 0.000 0.848 20 N CB -0.337 38.172 38.487 0.037 0.000 1.021 20 N HN 0.252 nan 8.380 nan 0.000 0.422 21 R N 0.691 121.258 120.500 0.111 0.000 2.091 21 R HA -0.098 4.242 4.340 -0.000 0.000 0.238 21 R C 2.275 178.619 176.300 0.074 0.000 1.136 21 R CA 0.844 57.052 56.100 0.180 0.000 0.959 21 R CB -0.529 29.967 30.300 0.327 0.000 0.856 21 R HN 0.147 nan 8.270 nan 0.000 0.437 22 L N 0.817 122.083 121.223 0.072 0.000 2.083 22 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 22 L C 2.452 179.215 176.870 -0.180 0.000 1.083 22 L CA 1.498 56.195 54.840 -0.238 0.000 0.752 22 L CB -0.700 41.352 42.059 -0.011 0.000 0.899 22 L HN 0.259 nan 8.230 nan 0.000 0.433 23 C N -0.455 118.802 119.300 -0.072 0.000 2.413 23 C HA -0.157 4.303 4.460 -0.000 0.000 0.277 23 C C 2.988 177.932 174.990 -0.077 0.000 1.228 23 C CA 1.119 60.099 59.018 -0.063 0.000 1.731 23 C CB -1.419 26.298 27.740 -0.038 0.000 2.042 23 C HN 0.691 nan 8.230 nan 0.000 0.468 24 A N 0.744 123.524 122.820 -0.066 0.000 1.865 24 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 24 A C 2.572 180.092 177.584 -0.107 0.000 1.191 24 A CA 2.781 54.782 52.037 -0.062 0.000 0.623 24 A CB -1.469 17.517 19.000 -0.024 0.000 0.826 24 A HN 1.045 nan 8.150 nan 0.000 0.444 25 A N -1.197 121.504 122.820 -0.197 0.000 1.917 25 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 25 A C 2.326 179.765 177.584 -0.242 0.000 1.182 25 A CA 2.562 54.421 52.037 -0.296 0.000 0.633 25 A CB -1.416 17.143 19.000 -0.736 0.000 0.819 25 A HN 0.465 nan 8.150 nan 0.000 0.448 26 T N 0.130 114.600 114.554 -0.139 0.000 2.674 26 T HA -0.040 4.309 4.350 -0.000 0.000 0.265 26 T C 2.278 176.941 174.700 -0.062 0.000 1.039 26 T CA 1.865 63.963 62.100 -0.003 0.000 1.150 26 T CB -0.597 68.310 68.868 0.065 0.000 0.864 26 T HN 0.654 nan 8.240 nan 0.000 0.427 27 A N 1.185 123.965 122.820 -0.067 0.000 1.917 27 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 27 A C 2.544 180.088 177.584 -0.066 0.000 1.182 27 A CA 2.467 54.468 52.037 -0.061 0.000 0.633 27 A CB -1.382 17.585 19.000 -0.055 0.000 0.819 27 A HN 0.509 nan 8.150 nan 0.000 0.448 28 T N 0.211 114.715 114.554 -0.084 0.000 2.668 28 T HA -0.080 4.270 4.350 -0.000 0.000 0.262 28 T C 1.835 176.478 174.700 -0.095 0.000 1.045 28 T CA 1.525 63.578 62.100 -0.078 0.000 1.152 28 T CB -0.444 68.377 68.868 -0.079 0.000 0.864 28 T HN 0.428 nan 8.240 nan 0.000 0.419 29 I N 0.766 121.231 120.570 -0.176 0.000 2.264 29 I HA -0.135 4.035 4.170 -0.000 0.000 0.248 29 I C 2.011 178.064 176.117 -0.107 0.000 1.111 29 I CA 1.356 62.528 61.300 -0.214 0.000 1.382 29 I CB -0.318 37.327 38.000 -0.592 0.000 1.060 29 I HN 0.197 nan 8.210 nan 0.000 0.418 30 L N -0.454 120.692 121.223 -0.128 0.000 2.554 30 L HA 0.067 4.407 4.340 -0.000 0.000 0.225 30 L C 0.300 177.161 176.870 -0.014 0.000 1.104 30 L CA 0.070 54.852 54.840 -0.098 0.000 0.866 30 L CB -0.181 41.816 42.059 -0.104 0.000 1.047 30 L HN 0.240 nan 8.230 nan 0.000 0.468 31 D N 1.254 121.641 120.400 -0.022 0.000 2.716 31 D HA -0.160 4.480 4.640 -0.000 0.000 0.239 31 D C -0.229 176.062 176.300 -0.015 0.000 1.125 31 D CA 0.728 54.721 54.000 -0.012 0.000 0.681 31 D CB -0.269 40.535 40.800 0.007 0.000 1.070 31 D HN 0.088 nan 8.370 nan 0.000 0.432 32 K N 0.607 120.991 120.400 -0.028 0.000 2.385 32 K HA 0.525 4.845 4.320 -0.000 0.000 0.248 32 K C -2.437 174.140 176.600 -0.038 0.000 0.955 32 K CA -1.730 54.539 56.287 -0.031 0.000 0.816 32 K CB 1.536 34.013 32.500 -0.038 0.000 1.250 32 K HN 0.002 nan 8.250 nan 0.000 0.434 33 P HA -0.020 nan 4.420 nan 0.000 0.264 33 P C 0.415 177.684 177.300 -0.051 0.000 1.193 33 P CA 0.414 63.490 63.100 -0.039 0.000 0.763 33 P CB 0.760 32.438 31.700 -0.036 0.000 0.810 34 E N 2.467 122.640 120.200 -0.045 0.000 2.118 34 E HA -0.246 4.103 4.350 -0.000 0.000 0.195 34 E C 1.244 177.811 176.600 -0.054 0.000 0.992 34 E CA 1.137 57.508 56.400 -0.049 0.000 0.804 34 E CB -0.109 29.569 29.700 -0.037 0.000 0.741 34 E HN 0.454 nan 8.360 nan 0.000 0.458 35 D N -0.555 119.816 120.400 -0.048 0.000 2.363 35 D HA -0.073 4.567 4.640 -0.000 0.000 0.226 35 D C 0.812 177.072 176.300 -0.066 0.000 1.020 35 D CA 0.335 54.306 54.000 -0.048 0.000 0.892 35 D CB 0.255 41.034 40.800 -0.034 0.000 0.900 35 D HN 0.095 nan 8.370 nan 0.000 0.531 36 R N -0.163 120.284 120.500 -0.087 0.000 2.508 36 R HA 0.178 4.518 4.340 -0.000 0.000 0.300 36 R C 0.004 176.187 176.300 -0.195 0.000 0.970 36 R CA -0.152 55.874 56.100 -0.123 0.000 1.102 36 R CB 1.220 31.457 30.300 -0.105 0.000 1.246 36 R HN -0.028 nan 8.270 nan 0.000 0.539 37 V N 1.793 121.610 119.914 -0.161 0.000 2.498 37 V HA 0.205 4.325 4.120 -0.000 0.000 0.279 37 V C 0.377 176.358 176.094 -0.188 0.000 1.048 37 V CA -0.072 62.115 62.300 -0.188 0.000 0.967 37 V CB 1.684 33.438 31.823 -0.115 0.000 0.988 37 V HN 0.063 nan 8.190 nan 0.000 0.473 38 S N 3.889 119.434 115.700 -0.259 0.000 2.437 38 S HA 0.651 5.121 4.470 -0.000 0.000 0.305 38 S C -0.406 174.153 174.600 -0.068 0.000 1.109 38 S CA -0.480 57.624 58.200 -0.160 0.000 1.099 38 S CB 1.601 64.691 63.200 -0.182 0.000 1.004 38 S HN 0.461 nan 8.310 nan 0.000 0.475 39 V N 3.340 123.235 119.914 -0.032 0.000 2.555 39 V HA 0.628 4.748 4.120 -0.000 0.000 0.302 39 V C -0.112 175.985 176.094 0.006 0.000 1.038 39 V CA -0.530 61.762 62.300 -0.013 0.000 0.887 39 V CB 2.144 33.957 31.823 -0.016 0.000 0.991 39 V HN 0.870 nan 8.190 nan 0.000 0.434 40 T N 5.689 120.249 114.554 0.010 0.000 2.881 40 T HA 0.678 5.028 4.350 -0.000 0.000 0.290 40 T C -0.651 174.050 174.700 0.002 0.000 1.000 40 T CA -0.228 61.878 62.100 0.010 0.000 0.978 40 T CB 1.223 70.099 68.868 0.015 0.000 0.997 40 T HN 0.417 nan 8.240 nan 0.000 0.443 41 I N 3.045 123.617 120.570 0.004 0.000 2.447 41 I HA 0.457 4.627 4.170 -0.000 0.000 0.287 41 I C 0.012 176.129 176.117 0.000 0.000 1.023 41 I CA -0.859 60.443 61.300 0.004 0.000 1.083 41 I CB 1.904 39.911 38.000 0.012 0.000 1.245 41 I HN 0.329 nan 8.210 nan 0.000 0.434 42 R N 7.193 127.691 120.500 -0.003 0.000 2.278 42 R HA 0.395 4.735 4.340 -0.000 0.000 0.322 42 R C -2.587 173.713 176.300 -0.001 0.000 1.058 42 R CA -1.449 54.648 56.100 -0.005 0.000 0.991 42 R CB 1.243 31.536 30.300 -0.012 0.000 1.140 42 R HN 0.330 nan 8.270 nan 0.000 0.518 43 P HA 0.152 nan 4.420 nan 0.000 0.284 43 P C 0.289 177.590 177.300 0.001 0.000 1.287 43 P CA -0.188 62.913 63.100 0.002 0.000 0.824 43 P CB 1.011 32.712 31.700 0.003 0.000 1.180 44 G N -0.448 108.353 108.800 0.002 0.000 2.283 44 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.280 44 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.280 44 G C 0.291 175.192 174.900 0.002 0.000 1.029 44 G CA 0.087 45.188 45.100 0.002 0.000 0.840 44 G HN 0.339 nan 8.290 nan 0.000 0.505 45 M N -0.290 119.312 119.600 0.004 0.000 2.369 45 M HA 0.420 4.900 4.480 -0.000 0.000 0.291 45 M C 0.829 177.133 176.300 0.007 0.000 1.178 45 M CA -0.244 55.057 55.300 0.002 0.000 0.996 45 M CB 0.525 33.124 32.600 -0.001 0.000 1.472 45 M HN 0.012 nan 8.290 nan 0.000 0.496 46 T N 2.505 117.062 114.554 0.005 0.000 2.728 46 T HA 0.591 4.941 4.350 -0.000 0.000 0.296 46 T C -0.506 174.205 174.700 0.019 0.000 0.940 46 T CA -0.371 61.735 62.100 0.009 0.000 1.013 46 T CB 0.109 68.980 68.868 0.004 0.000 0.912 46 T HN 0.235 nan 8.240 nan 0.000 0.484 47 L N 3.776 125.018 121.223 0.031 0.000 2.386 47 L HA 0.675 5.015 4.340 -0.000 0.000 0.271 47 L C -0.710 176.190 176.870 0.051 0.000 0.993 47 L CA -0.592 54.282 54.840 0.057 0.000 0.819 47 L CB 2.048 44.159 42.059 0.087 0.000 1.294 47 L HN 0.549 nan 8.230 nan 0.000 0.414 48 L N 3.679 124.940 121.223 0.064 0.000 2.385 48 L HA 0.786 5.126 4.340 -0.000 0.000 0.273 48 L C -1.323 175.588 176.870 0.069 0.000 0.990 48 L CA -0.293 54.577 54.840 0.050 0.000 0.821 48 L CB 1.525 43.606 42.059 0.037 0.000 1.279 48 L HN 0.750 nan 8.230 nan 0.000 0.412 49 M N 5.198 124.826 119.600 0.047 0.000 2.271 49 M HA 0.406 4.886 4.480 -0.000 0.000 0.285 49 M C -0.872 175.445 176.300 0.029 0.000 1.059 49 M CA -0.394 54.931 55.300 0.041 0.000 0.940 49 M CB 1.577 34.184 32.600 0.011 0.000 1.636 49 M HN 0.779 nan 8.290 nan 0.000 0.460 50 N N 4.380 123.099 118.700 0.031 0.000 2.738 50 N HA -0.161 4.578 4.740 -0.000 0.000 0.249 50 N C -0.724 174.799 175.510 0.022 0.000 1.047 50 N CA 1.416 54.481 53.050 0.025 0.000 0.707 50 N CB -1.126 37.374 38.487 0.021 0.000 0.937 50 N HN 0.957 nan 8.380 nan 0.000 0.545 51 K N -3.159 117.255 120.400 0.024 0.000 3.012 51 K HA -0.264 4.056 4.320 -0.000 0.000 0.259 51 K C -0.221 176.389 176.600 0.018 0.000 0.989 51 K CA 1.289 57.588 56.287 0.020 0.000 0.728 51 K CB -1.921 30.589 32.500 0.017 0.000 1.260 51 K HN 0.473 nan 8.250 nan 0.000 0.480 52 S N -0.016 115.696 115.700 0.019 0.000 2.541 52 S HA 0.460 4.930 4.470 -0.000 0.000 0.280 52 S C 0.376 174.987 174.600 0.017 0.000 1.112 52 S CA 0.027 58.237 58.200 0.016 0.000 0.925 52 S CB 2.107 65.315 63.200 0.013 0.000 1.067 52 S HN 0.357 nan 8.310 nan 0.000 0.479 53 T N 0.659 115.222 114.554 0.015 0.000 3.214 53 T HA 0.370 4.720 4.350 -0.000 0.000 0.264 53 T C 0.100 174.807 174.700 0.011 0.000 1.012 53 T CA -0.462 61.647 62.100 0.015 0.000 0.901 53 T CB -0.458 68.418 68.868 0.014 0.000 1.070 53 T HN 0.677 nan 8.240 nan 0.000 0.561 54 E N 2.231 122.437 120.200 0.009 0.000 2.391 54 E HA 0.317 4.666 4.350 -0.000 0.000 0.255 54 E C -2.615 173.988 176.600 0.004 0.000 1.187 54 E CA -2.147 54.257 56.400 0.006 0.000 0.941 54 E CB -0.335 29.368 29.700 0.005 0.000 1.010 54 E HN 0.165 nan 8.360 nan 0.000 0.458 55 P HA -0.098 nan 4.420 nan 0.000 0.263 55 P C -0.781 176.514 177.300 -0.008 0.000 1.175 55 P CA 0.275 63.373 63.100 -0.002 0.000 0.761 55 P CB 0.226 31.922 31.700 -0.005 0.000 0.794 56 C N 0.874 120.166 119.300 -0.013 0.000 3.306 56 C HA 0.931 5.391 4.460 -0.000 0.000 0.335 56 C C -1.237 173.724 174.990 -0.047 0.000 1.382 56 C CA -0.809 58.186 59.018 -0.038 0.000 1.254 56 C CB 1.130 28.845 27.740 -0.041 0.000 1.555 56 C HN 0.704 nan 8.230 nan 0.000 0.463 57 A N 0.148 122.903 122.820 -0.109 0.000 2.587 57 A HA 0.893 5.213 4.320 -0.000 0.000 0.293 57 A C -1.652 175.791 177.584 -0.235 0.000 1.087 57 A CA -0.396 51.582 52.037 -0.097 0.000 0.692 57 A CB 1.121 20.077 19.000 -0.074 0.000 1.291 57 A HN 1.098 nan 8.150 nan 0.000 0.407 58 H N -0.545 118.477 119.070 -0.079 0.000 2.524 58 H HA 0.663 5.219 4.556 -0.000 0.000 0.353 58 H C -1.145 174.099 175.328 -0.140 0.000 1.136 58 H CA -0.351 55.638 56.048 -0.098 0.000 1.193 58 H CB 1.859 31.584 29.762 -0.061 0.000 1.558 58 H HN 0.532 nan 8.280 nan 0.000 0.515 59 L N 3.852 125.010 121.223 -0.108 0.000 2.349 59 L HA 0.449 4.788 4.340 -0.000 0.000 0.278 59 L C -1.795 174.933 176.870 -0.237 0.000 0.996 59 L CA -0.525 54.181 54.840 -0.223 0.000 0.825 59 L CB 0.897 42.718 42.059 -0.397 0.000 1.243 59 L HN 0.483 nan 8.230 nan 0.000 0.412 60 L N 5.989 127.116 121.223 -0.160 0.000 2.313 60 L HA 0.662 5.001 4.340 -0.000 0.000 0.283 60 L C -0.683 176.117 176.870 -0.117 0.000 1.013 60 L CA -0.429 54.374 54.840 -0.061 0.000 0.816 60 L CB 1.902 44.007 42.059 0.077 0.000 1.236 60 L HN 0.274 nan 8.230 nan 0.000 0.419 61 V N 1.849 121.674 119.914 -0.149 0.000 2.407 61 V HA 0.556 4.676 4.120 -0.000 0.000 0.291 61 V C -0.240 175.959 176.094 0.176 0.000 1.018 61 V CA -0.363 61.895 62.300 -0.071 0.000 0.842 61 V CB 1.588 33.289 31.823 -0.203 0.000 0.996 61 V HN 0.776 nan 8.190 nan 0.000 0.426 62 S N 3.170 119.007 115.700 0.229 0.000 2.519 62 S HA 0.831 5.301 4.470 -0.000 0.000 0.309 62 S C -0.370 174.397 174.600 0.277 0.000 1.100 62 S CA -0.463 57.906 58.200 0.282 0.000 1.059 62 S CB 1.750 65.082 63.200 0.220 0.000 1.008 62 S HN 0.839 nan 8.310 nan 0.000 0.478 63 S N 2.147 117.974 115.700 0.211 0.000 2.587 63 S HA 0.550 5.019 4.470 -0.000 0.000 0.269 63 S C -1.610 173.053 174.600 0.105 0.000 1.154 63 S CA -0.738 57.553 58.200 0.152 0.000 0.824 63 S CB 0.571 63.834 63.200 0.104 0.000 1.118 63 S HN 0.594 nan 8.310 nan 0.000 0.462 64 I N 2.893 123.504 120.570 0.069 0.000 2.337 64 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 64 I C 1.368 177.511 176.117 0.043 0.000 1.046 64 I CA 0.319 61.644 61.300 0.042 0.000 1.324 64 I CB 0.552 38.565 38.000 0.020 0.000 1.409 64 I HN 1.040 nan 8.210 nan 0.000 0.494 65 G N 4.961 113.788 108.800 0.047 0.000 2.412 65 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.297 65 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.297 65 G C 0.341 175.272 174.900 0.052 0.000 0.965 65 G CA 0.583 45.711 45.100 0.046 0.000 1.134 65 G HN 0.580 nan 8.290 nan 0.000 0.511 66 V N -1.317 118.639 119.914 0.071 0.000 3.443 66 V HA 0.114 4.234 4.120 -0.000 0.000 0.277 66 V C 1.116 177.311 176.094 0.168 0.000 1.648 66 V CA 0.811 63.177 62.300 0.110 0.000 1.058 66 V CB 0.938 32.817 31.823 0.094 0.000 0.877 66 V HN 1.170 nan 8.190 nan 0.000 0.417 67 V N -1.962 118.010 119.914 0.096 0.000 2.841 67 V HA 0.705 4.825 4.120 -0.000 0.000 0.363 67 V C 0.970 177.062 176.094 -0.003 0.000 1.330 67 V CA 0.740 63.065 62.300 0.041 0.000 1.207 67 V CB 0.259 32.171 31.823 0.147 0.000 1.318 67 V HN 0.193 nan 8.190 nan 0.000 0.603 68 G N 0.869 109.669 108.800 0.001 0.000 3.159 68 G HA2 0.398 4.358 3.960 -0.000 0.000 0.232 68 G HA3 0.398 4.358 3.960 -0.000 0.000 0.232 68 G C 0.527 175.411 174.900 -0.026 0.000 1.116 68 G CA 0.766 45.866 45.100 0.001 0.000 0.767 68 G HN 0.810 nan 8.290 nan 0.000 0.547 69 T N -3.539 110.977 114.554 -0.063 0.000 2.916 69 T HA 0.610 4.960 4.350 -0.000 0.000 0.298 69 T C 1.200 175.832 174.700 -0.114 0.000 1.031 69 T CA 0.296 62.354 62.100 -0.070 0.000 0.993 69 T CB 1.868 70.703 68.868 -0.056 0.000 1.045 69 T HN 0.203 nan 8.240 nan 0.000 0.454 70 A N 1.851 124.618 122.820 -0.088 0.000 1.997 70 A HA -0.138 4.181 4.320 -0.000 0.000 0.221 70 A C 2.204 179.719 177.584 -0.116 0.000 1.172 70 A CA 1.660 53.642 52.037 -0.092 0.000 0.645 70 A CB -0.794 18.175 19.000 -0.051 0.000 0.813 70 A HN 0.887 nan 8.150 nan 0.000 0.454 71 E N 0.103 120.238 120.200 -0.108 0.000 2.013 71 E HA -0.261 4.089 4.350 -0.000 0.000 0.202 71 E C 2.384 178.875 176.600 -0.182 0.000 1.018 71 E CA 1.981 58.312 56.400 -0.116 0.000 0.834 71 E CB -0.567 29.078 29.700 -0.092 0.000 0.770 71 E HN 0.966 nan 8.360 nan 0.000 0.459 72 Q N -0.001 119.659 119.800 -0.235 0.000 2.172 72 Q HA -0.005 4.335 4.340 -0.000 0.000 0.200 72 Q C 1.782 177.380 176.000 -0.669 0.000 0.964 72 Q CA 1.100 56.649 55.803 -0.424 0.000 0.855 72 Q CB -0.470 28.071 28.738 -0.328 0.000 0.918 72 Q HN 0.287 nan 8.270 nan 0.000 0.444 73 N N 1.023 119.448 118.700 -0.458 0.000 2.223 73 N HA -0.158 4.582 4.740 -0.000 0.000 0.185 73 N C 1.921 177.269 175.510 -0.269 0.000 1.016 73 N CA 0.769 53.481 53.050 -0.564 0.000 0.863 73 N CB -0.097 37.941 38.487 -0.748 0.000 0.983 73 N HN 0.247 nan 8.380 nan 0.000 0.429 74 R N 0.931 121.320 120.500 -0.184 0.000 2.073 74 R HA -0.098 4.241 4.340 -0.000 0.000 0.234 74 R C 1.710 177.985 176.300 -0.043 0.000 1.134 74 R CA 1.718 57.779 56.100 -0.064 0.000 0.952 74 R CB -0.256 30.000 30.300 -0.073 0.000 0.850 74 R HN 0.118 nan 8.270 nan 0.000 0.433 75 T N 0.644 115.106 114.554 -0.152 0.000 2.708 75 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 75 T C 1.527 176.217 174.700 -0.016 0.000 1.037 75 T CA 1.422 63.447 62.100 -0.126 0.000 1.146 75 T CB -0.429 68.301 68.868 -0.230 0.000 0.865 75 T HN 0.389 nan 8.240 nan 0.000 0.435 76 H N 1.030 120.110 119.070 0.017 0.000 2.267 76 H HA -0.017 4.539 4.556 -0.000 0.000 0.297 76 H C 2.799 178.325 175.328 0.330 0.000 1.080 76 H CA 1.497 57.607 56.048 0.103 0.000 1.278 76 H CB -1.046 28.841 29.762 0.208 0.000 1.365 76 H HN 0.303 nan 8.280 nan 0.000 0.489 77 S N 0.354 116.434 115.700 0.634 0.000 2.372 77 S HA -0.241 4.229 4.470 -0.000 0.000 0.227 77 S C 2.436 177.397 174.600 0.602 0.000 1.044 77 S CA 1.724 60.366 58.200 0.737 0.000 1.050 77 S CB -0.469 63.090 63.200 0.598 0.000 0.901 77 S HN 0.536 nan 8.310 nan 0.000 0.447 78 A N 0.702 123.712 122.820 0.317 0.000 1.873 78 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 78 A C 2.463 180.192 177.584 0.241 0.000 1.193 78 A CA 2.452 54.615 52.037 0.210 0.000 0.629 78 A CB -1.352 17.703 19.000 0.091 0.000 0.826 78 A HN 0.625 nan 8.150 nan 0.000 0.447 79 S N -0.681 115.114 115.700 0.158 0.000 2.348 79 S HA -0.114 4.356 4.470 -0.000 0.000 0.221 79 S C 1.665 176.345 174.600 0.133 0.000 1.033 79 S CA 1.564 59.799 58.200 0.059 0.000 1.010 79 S CB -0.596 62.528 63.200 -0.126 0.000 0.891 79 S HN 0.485 nan 8.310 nan 0.000 0.442 80 F N 0.925 121.015 119.950 0.233 0.000 2.126 80 F HA -0.009 4.518 4.527 0.000 0.000 0.299 80 F C 1.992 177.905 175.800 0.189 0.000 1.096 80 F CA 0.541 58.645 58.000 0.173 0.000 1.255 80 F CB -0.980 38.075 39.000 0.092 0.000 0.997 80 F HN 0.111 nan 8.300 nan 0.000 0.479 81 F N 0.530 120.678 119.950 0.329 0.000 2.095 81 F HA -0.233 4.293 4.527 -0.001 0.000 0.298 81 F C 2.538 178.440 175.800 0.170 0.000 1.104 81 F CA 1.909 60.033 58.000 0.206 0.000 1.232 81 F CB -0.628 38.460 39.000 0.146 0.000 0.987 81 F HN -0.150 nan 8.300 nan 0.000 0.475 82 K N -0.325 120.288 120.400 0.356 0.000 2.074 82 K HA -0.270 4.050 4.320 -0.000 0.000 0.209 82 K C 2.208 178.925 176.600 0.195 0.000 1.048 82 K CA 1.802 58.223 56.287 0.223 0.000 0.926 82 K CB -0.533 32.071 32.500 0.172 0.000 0.713 82 K HN 0.260 nan 8.250 nan 0.000 0.444 83 F N 1.510 121.528 119.950 0.113 0.000 2.060 83 F HA -0.162 4.364 4.527 -0.001 0.000 0.295 83 F C 1.843 177.683 175.800 0.067 0.000 1.120 83 F CA 1.401 59.454 58.000 0.087 0.000 1.205 83 F CB -0.320 38.750 39.000 0.117 0.000 0.986 83 F HN -0.056 nan 8.300 nan 0.000 0.470 84 L N 0.014 121.344 121.223 0.179 0.000 1.994 84 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 84 L C 2.651 179.476 176.870 -0.076 0.000 1.071 84 L CA 2.045 56.889 54.840 0.006 0.000 0.745 84 L CB -1.470 40.604 42.059 0.024 0.000 0.892 84 L HN 0.354 nan 8.230 nan 0.000 0.431 85 T N -2.340 112.216 114.554 0.004 0.000 2.653 85 T HA -0.294 4.056 4.350 -0.000 0.000 0.268 85 T C 1.629 176.304 174.700 -0.041 0.000 1.035 85 T CA 1.626 63.735 62.100 0.015 0.000 1.154 85 T CB -0.402 68.521 68.868 0.091 0.000 0.862 85 T HN 0.256 nan 8.240 nan 0.000 0.441 86 E N 1.816 121.971 120.200 -0.074 0.000 2.001 86 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 86 E C 2.377 178.873 176.600 -0.174 0.000 1.002 86 E CA 1.629 57.961 56.400 -0.114 0.000 0.819 86 E CB -0.564 29.058 29.700 -0.129 0.000 0.769 86 E HN 0.499 nan 8.360 nan 0.000 0.454 87 E N 0.220 120.225 120.200 -0.325 0.000 2.033 87 E HA -0.190 4.160 4.350 -0.000 0.000 0.199 87 E C 2.305 178.802 176.600 -0.172 0.000 1.011 87 E CA 1.499 57.703 56.400 -0.325 0.000 0.815 87 E CB -0.434 28.921 29.700 -0.574 0.000 0.755 87 E HN 0.377 nan 8.360 nan 0.000 0.451 88 L N 0.510 121.650 121.223 -0.138 0.000 2.478 88 L HA -0.001 4.339 4.340 -0.000 0.000 0.223 88 L C 0.300 177.138 176.870 -0.054 0.000 1.140 88 L CA 0.109 54.903 54.840 -0.076 0.000 0.842 88 L CB -0.065 41.959 42.059 -0.058 0.000 0.953 88 L HN -0.060 nan 8.230 nan 0.000 0.452 89 S N 0.833 116.500 115.700 -0.055 0.000 3.791 89 S HA -0.116 4.354 4.470 -0.000 0.000 0.393 89 S C -0.277 174.312 174.600 -0.020 0.000 0.936 89 S CA 0.359 58.539 58.200 -0.033 0.000 1.234 89 S CB -1.670 61.513 63.200 -0.030 0.000 0.891 89 S HN 0.279 nan 8.310 nan 0.000 0.519 90 L N 0.459 121.675 121.223 -0.012 0.000 2.376 90 L HA 0.627 4.967 4.340 -0.000 0.000 0.258 90 L C -0.124 176.761 176.870 0.025 0.000 1.013 90 L CA -1.165 53.675 54.840 0.001 0.000 0.822 90 L CB 1.348 43.401 42.059 -0.010 0.000 1.388 90 L HN 0.101 nan 8.230 nan 0.000 0.413 91 D N 0.176 120.597 120.400 0.035 0.000 2.340 91 D HA 0.149 4.789 4.640 -0.000 0.000 0.251 91 D C 0.607 176.969 176.300 0.104 0.000 1.080 91 D CA -0.424 53.610 54.000 0.057 0.000 0.971 91 D CB 1.477 42.301 40.800 0.039 0.000 1.137 91 D HN 0.514 nan 8.370 nan 0.000 0.475 92 Q N 0.408 120.292 119.800 0.139 0.000 2.173 92 Q HA -0.193 4.147 4.340 -0.000 0.000 0.208 92 Q C 1.213 177.342 176.000 0.214 0.000 0.989 92 Q CA 1.466 57.410 55.803 0.237 0.000 0.872 92 Q CB -0.023 28.760 28.738 0.075 0.000 0.909 92 Q HN 0.551 nan 8.270 nan 0.000 0.420 93 D N -0.240 120.221 120.400 0.101 0.000 2.378 93 D HA -0.153 4.487 4.640 -0.000 0.000 0.222 93 D C 0.944 177.278 176.300 0.056 0.000 0.980 93 D CA 0.627 54.669 54.000 0.071 0.000 0.907 93 D CB 0.011 40.833 40.800 0.037 0.000 0.899 93 D HN 0.077 nan 8.370 nan 0.000 0.527 94 R N 0.193 120.725 120.500 0.054 0.000 2.507 94 R HA 0.427 4.767 4.340 -0.000 0.000 0.298 94 R C 0.010 176.284 176.300 -0.043 0.000 0.999 94 R CA -0.306 55.796 56.100 0.003 0.000 1.082 94 R CB 0.621 30.921 30.300 0.001 0.000 1.246 94 R HN 0.293 nan 8.270 nan 0.000 0.553 95 I N 0.362 120.927 120.570 -0.009 0.000 2.569 95 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 95 I C -0.825 175.231 176.117 -0.102 0.000 1.088 95 I CA -1.056 60.157 61.300 -0.145 0.000 1.047 95 I CB 2.913 40.746 38.000 -0.278 0.000 1.237 95 I HN -0.363 nan 8.210 nan 0.000 0.421 96 V N 6.536 126.295 119.914 -0.257 0.000 2.789 96 V HA 0.559 4.679 4.120 -0.000 0.000 0.311 96 V C -0.310 175.683 176.094 -0.169 0.000 1.073 96 V CA -0.529 61.702 62.300 -0.114 0.000 0.921 96 V CB 2.475 34.217 31.823 -0.135 0.000 1.009 96 V HN 0.467 nan 8.190 nan 0.000 0.426 97 I N 3.351 123.867 120.570 -0.090 0.000 2.693 97 I HA 0.667 4.837 4.170 -0.000 0.000 0.303 97 I C -0.217 175.739 176.117 -0.269 0.000 1.025 97 I CA -0.804 60.333 61.300 -0.271 0.000 1.086 97 I CB 2.217 39.978 38.000 -0.397 0.000 1.268 97 I HN 0.432 nan 8.210 nan 0.000 0.440 98 R N 3.710 123.946 120.500 -0.441 0.000 2.538 98 R HA 0.543 4.883 4.340 -0.000 0.000 0.292 98 R C -1.783 174.087 176.300 -0.717 0.000 1.008 98 R CA -0.610 55.232 56.100 -0.429 0.000 0.896 98 R CB 2.069 32.270 30.300 -0.166 0.000 1.187 98 R HN 0.350 nan 8.270 nan 0.000 0.440 99 F N 3.118 122.766 119.950 -0.504 0.000 2.436 99 F HA 0.486 5.013 4.527 0.000 0.000 0.340 99 F C -0.360 175.019 175.800 -0.700 0.000 1.113 99 F CA -0.583 57.187 58.000 -0.384 0.000 1.022 99 F CB 1.094 40.014 39.000 -0.133 0.000 1.128 99 F HN 0.308 nan 8.300 nan 0.000 0.466 100 F N 4.249 124.305 119.950 0.175 0.000 2.500 100 F HA 0.412 4.938 4.527 -0.001 0.000 0.349 100 F C -2.404 173.446 175.800 0.082 0.000 1.127 100 F CA -2.704 55.350 58.000 0.090 0.000 0.998 100 F CB 1.324 40.332 39.000 0.014 0.000 1.237 100 F HN 0.180 nan 8.300 nan 0.000 0.439 101 P HA 0.340 nan 4.420 nan 0.000 0.279 101 P C -0.696 176.658 177.300 0.090 0.000 1.239 101 P CA -0.058 63.120 63.100 0.129 0.000 0.789 101 P CB 1.826 33.581 31.700 0.092 0.000 0.933 102 L N 1.554 122.802 121.223 0.042 0.000 2.256 102 L HA 0.572 4.912 4.340 -0.000 0.000 0.261 102 L C 0.494 177.296 176.870 -0.113 0.000 1.022 102 L CA -0.896 53.905 54.840 -0.064 0.000 0.828 102 L CB 1.780 43.800 42.059 -0.064 0.000 1.374 102 L HN 0.279 nan 8.230 nan 0.000 0.436 103 E N -0.254 119.759 120.200 -0.311 0.000 2.275 103 E HA 0.300 4.650 4.350 -0.000 0.000 0.270 103 E C 0.064 176.383 176.600 -0.469 0.000 0.882 103 E CA -0.488 55.709 56.400 -0.339 0.000 0.758 103 E CB 2.230 31.728 29.700 -0.337 0.000 1.195 103 E HN 0.703 nan 8.360 nan 0.000 0.419 104 A N 4.065 126.771 122.820 -0.189 0.000 2.001 104 A HA -0.217 4.103 4.320 -0.000 0.000 0.224 104 A C 1.688 179.200 177.584 -0.121 0.000 1.203 104 A CA 2.214 54.182 52.037 -0.116 0.000 0.667 104 A CB -1.060 17.916 19.000 -0.040 0.000 0.823 104 A HN 0.911 nan 8.150 nan 0.000 0.473 105 W N 0.337 121.614 121.300 -0.038 0.000 2.465 105 W HA -0.135 4.525 4.660 -0.001 0.000 0.268 105 W C 1.386 177.908 176.519 0.005 0.000 1.242 105 W CA 0.987 58.311 57.345 -0.034 0.000 1.248 105 W CB -0.881 28.557 29.460 -0.038 0.000 1.118 105 W HN 0.710 nan 8.180 nan 0.000 0.587 106 Q N 0.721 120.114 119.800 -0.679 0.000 2.319 106 Q HA 0.302 4.641 4.340 -0.000 0.000 0.202 106 Q C 0.509 176.359 176.000 -0.250 0.000 0.896 106 Q CA 0.207 55.693 55.803 -0.529 0.000 0.942 106 Q CB -0.026 28.129 28.738 -0.972 0.000 1.083 106 Q HN 0.260 nan 8.270 nan 0.000 0.510 107 I N 1.893 122.374 120.570 -0.149 0.000 2.330 107 I HA 0.400 4.570 4.170 -0.000 0.000 0.289 107 I C -0.077 176.062 176.117 0.036 0.000 1.001 107 I CA -0.935 60.350 61.300 -0.026 0.000 1.193 107 I CB 1.618 39.650 38.000 0.053 0.000 1.345 107 I HN 0.080 nan 8.210 nan 0.000 0.461 108 G N 6.261 115.090 108.800 0.048 0.000 2.335 108 G HA2 0.596 4.555 3.960 -0.000 0.000 0.316 108 G HA3 0.596 4.555 3.960 -0.000 0.000 0.316 108 G C -0.664 174.281 174.900 0.074 0.000 1.129 108 G CA -0.439 44.702 45.100 0.068 0.000 0.899 108 G HN 0.536 nan 8.290 nan 0.000 0.448 109 K N 1.463 121.907 120.400 0.075 0.000 2.469 109 K HA 0.327 4.647 4.320 -0.000 0.000 0.254 109 K C -0.313 176.323 176.600 0.058 0.000 0.939 109 K CA -1.029 55.295 56.287 0.062 0.000 0.812 109 K CB 2.517 35.049 32.500 0.054 0.000 1.301 109 K HN 0.604 nan 8.250 nan 0.000 0.433 110 K N 0.407 120.833 120.400 0.044 0.000 3.078 110 K HA -0.274 4.046 4.320 -0.000 0.000 0.261 110 K C 0.480 177.104 176.600 0.040 0.000 0.947 110 K CA 0.678 56.988 56.287 0.038 0.000 0.702 110 K CB -2.058 30.464 32.500 0.038 0.000 1.318 110 K HN 1.147 nan 8.250 nan 0.000 0.473 111 G N -1.099 107.725 108.800 0.040 0.000 2.160 111 G HA2 -0.361 3.598 3.960 -0.000 0.000 0.251 111 G HA3 -0.361 3.598 3.960 -0.000 0.000 0.251 111 G C 0.177 175.106 174.900 0.048 0.000 1.008 111 G CA 0.969 46.090 45.100 0.036 0.000 0.724 111 G HN 0.795 nan 8.290 nan 0.000 0.514 112 T N -2.433 112.168 114.554 0.079 0.000 2.627 112 T HA 0.735 5.085 4.350 -0.000 0.000 0.294 112 T C -0.517 174.285 174.700 0.170 0.000 1.230 112 T CA 0.907 63.085 62.100 0.129 0.000 1.084 112 T CB 1.273 70.230 68.868 0.148 0.000 1.693 112 T HN 1.594 nan 8.240 nan 0.000 0.465 113 V N 0.451 120.526 119.914 0.267 0.000 3.046 113 V HA 0.538 4.658 4.120 -0.000 0.000 0.316 113 V C 1.670 177.844 176.094 0.133 0.000 1.104 113 V CA -0.964 61.448 62.300 0.187 0.000 1.006 113 V CB 1.577 33.520 31.823 0.201 0.000 1.058 113 V HN 0.916 nan 8.190 nan 0.000 0.440 114 M N 0.645 120.280 119.600 0.058 0.000 2.108 114 M HA -0.186 4.294 4.480 -0.000 0.000 0.257 114 M C 2.119 178.398 176.300 -0.035 0.000 1.071 114 M CA 2.613 57.925 55.300 0.020 0.000 1.093 114 M CB -1.393 31.206 32.600 -0.002 0.000 1.345 114 M HN 1.030 nan 8.290 nan 0.000 0.403 115 T N 0.485 114.963 114.554 -0.127 0.000 2.714 115 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 115 T C 0.951 175.346 174.700 -0.509 0.000 1.036 115 T CA 1.446 63.327 62.100 -0.364 0.000 1.148 115 T CB -0.359 68.160 68.868 -0.581 0.000 0.856 115 T HN 0.271 nan 8.240 nan 0.000 0.462 116 F N 0.400 120.385 119.950 0.058 0.000 2.750 116 F HA 0.493 5.019 4.527 -0.001 0.000 0.297 116 F C 0.397 176.217 175.800 0.034 0.000 1.138 116 F CA -0.416 57.610 58.000 0.043 0.000 1.346 116 F CB -0.210 38.815 39.000 0.040 0.000 0.965 116 F HN 0.038 nan 8.300 nan 0.000 0.514 117 L N 0.000 121.290 121.223 0.112 0.000 2.949 117 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 117 L CA 0.000 54.891 54.840 0.084 0.000 0.813 117 L CB 0.000 42.102 42.059 0.072 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502