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 1pp7_1_U DATA FIRST_RESID 5 DATA SEQUENCE DLEASFTSRL PPEIVAALKR KSSRDPNSRF PRKLHMLLTY LASNPQLEEE DATA SEQUENCE IGLSWISDTE FKMKKKNVAL VMGIKLNTLN VNLRDLAFEQ LQHDKGGWTQ DATA SEQUENCE WKRSGFTRNS VFED 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.175 176.300 -0.209 0.000 2.045 5 D CA 0.000 53.925 54.000 -0.126 0.000 0.868 5 D CB 0.000 40.741 40.800 -0.099 0.000 0.688 6 L N 1.672 122.718 121.223 -0.295 0.000 2.130 6 L HA 0.262 4.598 4.340 -0.005 0.000 0.200 6 L C 2.125 178.486 176.870 -0.849 0.000 1.075 6 L CA 1.878 56.368 54.840 -0.584 0.000 0.768 6 L CB -0.240 41.494 42.059 -0.541 0.000 0.933 6 L HN 0.079 nan 8.230 nan 0.000 0.451 7 E N -0.431 119.486 120.200 -0.473 0.000 2.153 7 E HA -0.228 4.118 4.350 -0.005 0.000 0.194 7 E C 2.009 178.529 176.600 -0.134 0.000 0.988 7 E CA 1.115 57.382 56.400 -0.223 0.000 0.811 7 E CB -0.080 29.590 29.700 -0.049 0.000 0.746 7 E HN 0.539 nan 8.360 nan 0.000 0.466 8 A N 0.839 123.568 122.820 -0.152 0.000 1.933 8 A HA -0.197 4.119 4.320 -0.005 0.000 0.218 8 A C 2.350 179.890 177.584 -0.073 0.000 1.175 8 A CA 1.999 53.984 52.037 -0.085 0.000 0.628 8 A CB -0.726 18.225 19.000 -0.082 0.000 0.814 8 A HN 0.455 nan 8.150 nan 0.000 0.444 9 S N -1.322 114.289 115.700 -0.148 0.000 2.414 9 S HA -0.024 4.443 4.470 -0.005 0.000 0.227 9 S C 1.721 176.365 174.600 0.072 0.000 1.022 9 S CA 0.976 59.131 58.200 -0.074 0.000 0.958 9 S CB -0.569 62.555 63.200 -0.127 0.000 0.797 9 S HN 0.278 nan 8.310 nan 0.000 0.493 10 F N 3.162 123.108 119.950 -0.005 0.000 2.039 10 F HA 0.045 4.570 4.527 -0.003 0.000 0.294 10 F C 3.261 179.056 175.800 -0.007 0.000 1.130 10 F CA 1.211 59.210 58.000 -0.003 0.000 1.189 10 F CB -1.721 37.270 39.000 -0.014 0.000 0.983 10 F HN 0.459 nan 8.300 nan 0.000 0.471 11 T N -1.443 113.234 114.554 0.205 0.000 2.788 11 T HA -0.168 4.179 4.350 -0.005 0.000 0.268 11 T C 2.228 176.958 174.700 0.049 0.000 1.044 11 T CA 1.765 63.917 62.100 0.088 0.000 1.139 11 T CB -0.928 67.970 68.868 0.050 0.000 0.867 11 T HN 0.270 nan 8.240 nan 0.000 0.454 12 S N 1.108 116.836 115.700 0.046 0.000 2.440 12 S HA -0.058 4.409 4.470 -0.005 0.000 0.238 12 S C 2.134 176.758 174.600 0.040 0.000 1.010 12 S CA 0.620 58.837 58.200 0.027 0.000 0.972 12 S CB -0.558 62.651 63.200 0.016 0.000 0.774 12 S HN 0.659 nan 8.310 nan 0.000 0.501 13 R N 0.203 120.746 120.500 0.072 0.000 2.312 13 R HA 0.325 4.661 4.340 -0.005 0.000 0.205 13 R C -0.095 176.255 176.300 0.084 0.000 0.904 13 R CA 0.021 56.173 56.100 0.086 0.000 1.052 13 R CB 0.015 30.387 30.300 0.120 0.000 1.014 13 R HN 0.519 nan 8.270 nan 0.000 0.503 14 L N -1.298 119.943 121.223 0.031 0.000 2.344 14 L HA 0.631 4.968 4.340 -0.005 0.000 0.272 14 L C -2.672 174.106 176.870 -0.154 0.000 1.035 14 L CA -2.858 51.930 54.840 -0.086 0.000 0.807 14 L CB 0.002 41.980 42.059 -0.134 0.000 1.237 14 L HN -0.299 nan 8.230 nan 0.000 0.442 15 P HA 0.097 nan 4.420 nan 0.000 0.264 15 P C -2.140 175.073 177.300 -0.146 0.000 1.179 15 P CA -0.671 62.313 63.100 -0.193 0.000 0.763 15 P CB -0.095 31.445 31.700 -0.267 0.000 0.806 16 P HA -0.229 nan 4.420 nan 0.000 0.217 16 P C 1.406 178.664 177.300 -0.070 0.000 1.148 16 P CA 1.368 64.431 63.100 -0.062 0.000 0.828 16 P CB -0.008 31.669 31.700 -0.040 0.000 0.783 17 E N -0.395 119.756 120.200 -0.081 0.000 2.051 17 E HA -0.175 4.172 4.350 -0.005 0.000 0.192 17 E C 1.819 178.364 176.600 -0.092 0.000 0.991 17 E CA 1.169 57.525 56.400 -0.074 0.000 0.799 17 E CB -0.293 29.365 29.700 -0.070 0.000 0.748 17 E HN 0.054 nan 8.360 nan 0.000 0.449 18 I N 0.935 121.416 120.570 -0.148 0.000 2.252 18 I HA -0.191 3.975 4.170 -0.005 0.000 0.245 18 I C 2.545 178.594 176.117 -0.113 0.000 1.102 18 I CA 0.686 61.889 61.300 -0.161 0.000 1.385 18 I CB -1.062 36.761 38.000 -0.294 0.000 1.064 18 I HN 0.101 nan 8.210 nan 0.000 0.414 19 V N 1.689 121.541 119.914 -0.103 0.000 2.287 19 V HA -0.272 3.845 4.120 -0.005 0.000 0.248 19 V C 2.899 178.965 176.094 -0.046 0.000 1.053 19 V CA 1.985 64.246 62.300 -0.064 0.000 1.027 19 V CB -1.144 30.650 31.823 -0.049 0.000 0.646 19 V HN 0.462 nan 8.190 nan 0.000 0.447 20 A N -0.057 122.736 122.820 -0.046 0.000 1.898 20 A HA -0.068 4.248 4.320 -0.005 0.000 0.216 20 A C 2.395 179.962 177.584 -0.029 0.000 1.181 20 A CA 1.956 53.974 52.037 -0.032 0.000 0.620 20 A CB -0.784 18.198 19.000 -0.029 0.000 0.819 20 A HN 0.580 nan 8.150 nan 0.000 0.442 21 A N -0.642 122.155 122.820 -0.037 0.000 2.015 21 A HA 0.057 4.373 4.320 -0.005 0.000 0.219 21 A C 2.099 179.667 177.584 -0.028 0.000 1.163 21 A CA 1.306 53.325 52.037 -0.029 0.000 0.646 21 A CB -0.468 18.511 19.000 -0.035 0.000 0.806 21 A HN 0.469 nan 8.150 nan 0.000 0.448 22 L N -1.330 119.871 121.223 -0.038 0.000 2.179 22 L HA -0.049 4.288 4.340 -0.005 0.000 0.208 22 L C 2.509 179.371 176.870 -0.014 0.000 1.096 22 L CA 1.344 56.164 54.840 -0.033 0.000 0.779 22 L CB -0.205 41.828 42.059 -0.044 0.000 0.922 22 L HN 0.344 nan 8.230 nan 0.000 0.443 23 K N 0.248 120.640 120.400 -0.014 0.000 2.296 23 K HA -0.076 4.240 4.320 -0.005 0.000 0.200 23 K C 1.082 177.681 176.600 -0.000 0.000 1.048 23 K CA 0.027 56.311 56.287 -0.006 0.000 0.966 23 K CB 0.222 32.716 32.500 -0.009 0.000 0.754 23 K HN 0.043 nan 8.250 nan 0.000 0.466 24 R N 2.230 122.729 120.500 -0.001 0.000 2.522 24 R HA -0.057 4.280 4.340 -0.005 0.000 0.284 24 R C -0.463 175.844 176.300 0.012 0.000 1.032 24 R CA 0.083 56.185 56.100 0.004 0.000 1.049 24 R CB 0.472 30.774 30.300 0.003 0.000 0.956 24 R HN -0.081 nan 8.270 nan 0.000 0.422 25 K N 2.483 122.891 120.400 0.013 0.000 2.469 25 K HA -0.013 4.303 4.320 -0.005 0.000 0.274 25 K C -0.942 175.673 176.600 0.025 0.000 0.983 25 K CA 0.154 56.452 56.287 0.017 0.000 0.974 25 K CB 0.687 33.195 32.500 0.013 0.000 0.913 25 K HN 0.515 nan 8.250 nan 0.000 0.493 26 S N 2.662 118.381 115.700 0.033 0.000 2.422 26 S HA 0.154 4.620 4.470 -0.005 0.000 0.283 26 S C -0.178 174.443 174.600 0.035 0.000 1.163 26 S CA -0.504 57.722 58.200 0.043 0.000 1.054 26 S CB 0.634 63.868 63.200 0.057 0.000 0.967 26 S HN 0.759 nan 8.310 nan 0.000 0.499 27 S N 3.600 119.320 115.700 0.034 0.000 2.993 27 S HA 0.507 4.973 4.470 -0.005 0.000 0.281 27 S C 0.628 175.248 174.600 0.033 0.000 1.033 27 S CA -0.960 57.257 58.200 0.029 0.000 0.950 27 S CB 0.441 63.654 63.200 0.022 0.000 1.349 27 S HN 0.419 nan 8.310 nan 0.000 0.652 28 R N 1.109 121.625 120.500 0.028 0.000 2.240 28 R HA 0.334 4.671 4.340 -0.005 0.000 0.203 28 R C -0.152 176.166 176.300 0.031 0.000 1.011 28 R CA 0.464 56.581 56.100 0.029 0.000 1.007 28 R CB -0.701 29.612 30.300 0.023 0.000 0.911 28 R HN 0.619 nan 8.270 nan 0.000 0.468 29 D N 1.218 121.635 120.400 0.028 0.000 2.434 29 D HA 0.005 4.642 4.640 -0.005 0.000 0.252 29 D C -1.656 174.666 176.300 0.037 0.000 1.185 29 D CA -2.083 51.934 54.000 0.028 0.000 0.886 29 D CB 1.249 42.063 40.800 0.023 0.000 1.148 29 D HN -0.084 nan 8.370 nan 0.000 0.483 30 P HA -0.060 nan 4.420 nan 0.000 0.222 30 P C 0.390 177.722 177.300 0.053 0.000 1.147 30 P CA 0.983 64.114 63.100 0.052 0.000 0.790 30 P CB 0.212 31.941 31.700 0.047 0.000 0.780 31 N N -1.345 117.379 118.700 0.040 0.000 2.457 31 N HA -0.072 4.665 4.740 -0.005 0.000 0.180 31 N C 1.489 177.019 175.510 0.033 0.000 1.050 31 N CA 0.868 53.940 53.050 0.036 0.000 0.906 31 N CB -0.233 38.270 38.487 0.026 0.000 0.968 31 N HN 0.145 nan 8.380 nan 0.000 0.445 32 S N -0.136 115.586 115.700 0.036 0.000 2.558 32 S HA 0.145 4.612 4.470 -0.005 0.000 0.217 32 S C 0.721 175.354 174.600 0.055 0.000 0.975 32 S CA -0.294 57.928 58.200 0.036 0.000 0.912 32 S CB 0.210 63.429 63.200 0.031 0.000 0.776 32 S HN 0.084 nan 8.310 nan 0.000 0.526 33 R N 0.023 120.566 120.500 0.073 0.000 2.531 33 R HA 0.329 4.666 4.340 -0.005 0.000 0.273 33 R C 0.792 177.170 176.300 0.131 0.000 1.070 33 R CA -0.192 55.977 56.100 0.114 0.000 1.112 33 R CB 0.208 30.583 30.300 0.126 0.000 1.049 33 R HN 0.285 nan 8.270 nan 0.000 0.508 34 F N 4.266 124.238 119.950 0.036 0.000 2.087 34 F HA -0.167 4.356 4.527 -0.007 0.000 0.299 34 F C -0.936 174.892 175.800 0.047 0.000 1.100 34 F CA 1.713 59.717 58.000 0.006 0.000 1.226 34 F CB -0.665 38.314 39.000 -0.035 0.000 0.983 34 F HN 0.458 nan 8.300 nan 0.000 0.479 35 P HA -0.192 nan 4.420 nan 0.000 0.215 35 P C 1.273 178.700 177.300 0.211 0.000 1.157 35 P CA 2.162 65.402 63.100 0.235 0.000 0.874 35 P CB -0.163 31.776 31.700 0.398 0.000 0.790 36 R N -0.464 120.122 120.500 0.143 0.000 2.189 36 R HA -0.002 4.335 4.340 -0.005 0.000 0.218 36 R C 2.123 178.449 176.300 0.044 0.000 1.074 36 R CA 0.956 57.134 56.100 0.130 0.000 0.991 36 R CB -0.261 30.094 30.300 0.092 0.000 0.883 36 R HN 0.273 nan 8.270 nan 0.000 0.457 37 K N 0.712 121.070 120.400 -0.071 0.000 2.031 37 K HA -0.051 4.266 4.320 -0.005 0.000 0.205 37 K C 2.083 178.546 176.600 -0.229 0.000 1.049 37 K CA 0.860 57.063 56.287 -0.141 0.000 0.939 37 K CB -0.088 32.307 32.500 -0.174 0.000 0.717 37 K HN 0.097 nan 8.250 nan 0.000 0.438 38 L N 0.725 121.700 121.223 -0.413 0.000 2.042 38 L HA -0.245 4.092 4.340 -0.005 0.000 0.210 38 L C 2.703 179.472 176.870 -0.169 0.000 1.076 38 L CA 1.431 56.009 54.840 -0.436 0.000 0.749 38 L CB -0.381 41.282 42.059 -0.660 0.000 0.893 38 L HN 0.447 nan 8.230 nan 0.000 0.432 39 H N -0.277 118.787 119.070 -0.010 0.000 2.353 39 H HA -0.168 4.385 4.556 -0.005 0.000 0.300 39 H C 2.292 177.596 175.328 -0.040 0.000 1.090 39 H CA 1.819 57.860 56.048 -0.011 0.000 1.327 39 H CB 0.130 29.882 29.762 -0.016 0.000 1.383 39 H HN 0.328 nan 8.280 nan 0.000 0.508 40 M N -0.057 119.558 119.600 0.025 0.000 2.229 40 M HA -0.151 4.326 4.480 -0.005 0.000 0.264 40 M C 2.604 178.884 176.300 -0.032 0.000 1.063 40 M CA 0.825 56.129 55.300 0.007 0.000 1.114 40 M CB -0.016 32.590 32.600 0.009 0.000 1.387 40 M HN 0.233 nan 8.290 nan 0.000 0.420 41 L N -0.025 121.142 121.223 -0.094 0.000 2.005 41 L HA -0.206 4.131 4.340 -0.005 0.000 0.207 41 L C 2.426 179.240 176.870 -0.094 0.000 1.072 41 L CA 1.151 55.940 54.840 -0.086 0.000 0.744 41 L CB -0.313 41.647 42.059 -0.165 0.000 0.895 41 L HN 0.289 nan 8.230 nan 0.000 0.433 42 L N -0.106 120.972 121.223 -0.241 0.000 1.989 42 L HA -0.236 4.100 4.340 -0.005 0.000 0.211 42 L C 2.590 179.366 176.870 -0.156 0.000 1.071 42 L CA 2.155 56.787 54.840 -0.348 0.000 0.749 42 L CB -1.298 40.371 42.059 -0.650 0.000 0.890 42 L HN 0.242 nan 8.230 nan 0.000 0.431 43 T N -1.722 112.757 114.554 -0.126 0.000 2.684 43 T HA -0.282 4.065 4.350 -0.005 0.000 0.267 43 T C 1.735 176.454 174.700 0.032 0.000 1.036 43 T CA 1.981 64.071 62.100 -0.016 0.000 1.148 43 T CB -0.490 68.364 68.868 -0.024 0.000 0.863 43 T HN 0.468 nan 8.240 nan 0.000 0.436 44 Y N 1.323 121.586 120.300 -0.063 0.000 2.263 44 Y HA 0.101 4.647 4.550 -0.007 0.000 0.292 44 Y C 1.938 177.815 175.900 -0.039 0.000 1.130 44 Y CA 0.850 58.925 58.100 -0.042 0.000 1.179 44 Y CB -0.396 38.036 38.460 -0.045 0.000 0.998 44 Y HN 0.101 nan 8.280 nan 0.000 0.532 45 L N 0.147 121.293 121.223 -0.128 0.000 2.265 45 L HA -0.184 4.152 4.340 -0.005 0.000 0.215 45 L C 2.718 179.455 176.870 -0.222 0.000 1.117 45 L CA 0.870 55.577 54.840 -0.223 0.000 0.782 45 L CB -0.851 41.158 42.059 -0.083 0.000 0.914 45 L HN 0.386 nan 8.230 nan 0.000 0.441 46 A N -0.008 122.731 122.820 -0.134 0.000 2.032 46 A HA -0.222 4.094 4.320 -0.005 0.000 0.221 46 A C 2.414 179.931 177.584 -0.112 0.000 1.165 46 A CA 2.093 54.097 52.037 -0.055 0.000 0.645 46 A CB -0.435 18.584 19.000 0.032 0.000 0.807 46 A HN 0.538 nan 8.150 nan 0.000 0.453 47 S N -1.828 113.734 115.700 -0.231 0.000 2.524 47 S HA 0.125 4.591 4.470 -0.005 0.000 0.215 47 S C 0.430 174.865 174.600 -0.275 0.000 0.986 47 S CA 0.077 58.143 58.200 -0.224 0.000 0.911 47 S CB -0.082 62.986 63.200 -0.219 0.000 0.805 47 S HN 0.376 nan 8.310 nan 0.000 0.501 48 N N 2.105 120.582 118.700 -0.371 0.000 2.851 48 N HA 0.421 5.158 4.740 -0.005 0.000 0.248 48 N C -2.522 172.904 175.510 -0.141 0.000 1.221 48 N CA -2.139 50.751 53.050 -0.266 0.000 0.847 48 N CB 1.564 39.825 38.487 -0.376 0.000 1.150 48 N HN -0.018 nan 8.380 nan 0.000 0.507 49 P HA -0.196 nan 4.420 nan 0.000 0.216 49 P C 1.322 178.619 177.300 -0.005 0.000 1.153 49 P CA 1.262 64.343 63.100 -0.032 0.000 0.858 49 P CB 0.472 32.160 31.700 -0.019 0.000 0.789 50 Q N -0.515 119.285 119.800 0.000 0.000 1.990 50 Q HA -0.141 4.195 4.340 -0.005 0.000 0.200 50 Q C 2.152 178.173 176.000 0.034 0.000 0.980 50 Q CA 1.287 57.106 55.803 0.026 0.000 0.832 50 Q CB -0.808 27.949 28.738 0.032 0.000 0.897 50 Q HN 0.166 nan 8.270 nan 0.000 0.427 51 L N 0.786 122.024 121.223 0.026 0.000 2.046 51 L HA -0.190 4.147 4.340 -0.005 0.000 0.208 51 L C 2.600 179.458 176.870 -0.020 0.000 1.077 51 L CA 1.779 56.636 54.840 0.028 0.000 0.747 51 L CB -0.416 41.682 42.059 0.065 0.000 0.896 51 L HN 0.509 nan 8.230 nan 0.000 0.432 52 E N 0.013 120.199 120.200 -0.023 0.000 2.160 52 E HA -0.280 4.067 4.350 -0.005 0.000 0.195 52 E C 1.769 178.395 176.600 0.042 0.000 0.991 52 E CA 1.489 57.880 56.400 -0.015 0.000 0.810 52 E CB 0.090 29.779 29.700 -0.019 0.000 0.742 52 E HN 0.562 nan 8.360 nan 0.000 0.466 53 E N 0.266 120.503 120.200 0.061 0.000 2.001 53 E HA -0.184 4.163 4.350 -0.005 0.000 0.193 53 E C 2.181 178.838 176.600 0.096 0.000 0.994 53 E CA 1.247 57.718 56.400 0.119 0.000 0.815 53 E CB -0.043 29.714 29.700 0.096 0.000 0.770 53 E HN 0.283 nan 8.360 nan 0.000 0.453 54 E N 0.605 120.842 120.200 0.061 0.000 2.086 54 E HA -0.235 4.111 4.350 -0.005 0.000 0.200 54 E C 2.267 178.809 176.600 -0.097 0.000 1.012 54 E CA 1.220 57.664 56.400 0.073 0.000 0.812 54 E CB -0.323 29.482 29.700 0.174 0.000 0.743 54 E HN 0.374 nan 8.360 nan 0.000 0.453 55 I N -0.155 120.239 120.570 -0.294 0.000 2.206 55 I HA -0.042 4.125 4.170 -0.005 0.000 0.239 55 I C 1.122 177.041 176.117 -0.330 0.000 1.078 55 I CA 0.938 61.928 61.300 -0.517 0.000 1.367 55 I CB -0.290 37.373 38.000 -0.561 0.000 1.078 55 I HN 0.190 nan 8.210 nan 0.000 0.413 56 G N 2.533 111.233 108.800 -0.166 0.000 2.963 56 G HA2 -0.057 3.900 3.960 -0.005 0.000 0.262 56 G HA3 -0.057 3.900 3.960 -0.005 0.000 0.262 56 G C -0.964 173.894 174.900 -0.071 0.000 1.043 56 G CA -0.575 44.428 45.100 -0.160 0.000 1.223 56 G HN 0.192 nan 8.290 nan 0.000 0.574 57 L N 1.484 122.760 121.223 0.089 0.000 2.811 57 L HA 0.704 5.041 4.340 -0.005 0.000 0.251 57 L C -0.263 176.611 176.870 0.007 0.000 0.971 57 L CA 0.048 54.910 54.840 0.036 0.000 0.990 57 L CB 1.366 43.354 42.059 -0.119 0.000 1.320 57 L HN 1.448 nan 8.230 nan 0.000 0.473 58 S N 1.532 117.277 115.700 0.076 0.000 2.550 58 S HA 0.683 5.149 4.470 -0.005 0.000 0.270 58 S C -1.269 173.372 174.600 0.068 0.000 1.145 58 S CA -0.885 57.321 58.200 0.011 0.000 0.852 58 S CB 0.697 63.950 63.200 0.088 0.000 1.119 58 S HN 0.439 nan 8.310 nan 0.000 0.465 59 W N 2.084 123.465 121.300 0.135 0.000 2.216 59 W HA 0.419 5.078 4.660 -0.003 0.000 0.326 59 W C 1.616 178.204 176.519 0.116 0.000 1.319 59 W CA -0.624 56.819 57.345 0.164 0.000 1.213 59 W CB 0.557 30.069 29.460 0.086 0.000 1.171 59 W HN 0.758 nan 8.180 nan 0.000 0.557 60 I N -0.135 120.669 120.570 0.390 0.000 4.070 60 I HA 0.266 4.433 4.170 -0.005 0.000 0.328 60 I C 0.562 176.790 176.117 0.185 0.000 1.298 60 I CA 0.015 61.441 61.300 0.210 0.000 1.173 60 I CB -0.105 37.976 38.000 0.136 0.000 1.051 60 I HN 0.285 nan 8.210 nan 0.000 0.409 61 S N -0.618 115.232 115.700 0.249 0.000 2.727 61 S HA 0.317 4.783 4.470 -0.005 0.000 0.278 61 S C -0.147 174.494 174.600 0.068 0.000 1.186 61 S CA -0.498 57.781 58.200 0.130 0.000 0.836 61 S CB 1.368 64.630 63.200 0.104 0.000 1.186 61 S HN 0.016 nan 8.310 nan 0.000 0.499 62 D N 1.329 121.699 120.400 -0.050 0.000 2.263 62 D HA 0.021 4.657 4.640 -0.005 0.000 0.208 62 D C 1.552 177.716 176.300 -0.226 0.000 0.971 62 D CA 2.104 55.976 54.000 -0.214 0.000 0.867 62 D CB -0.157 40.550 40.800 -0.155 0.000 0.929 62 D HN 0.788 nan 8.370 nan 0.000 0.492 63 T N -3.679 110.900 114.554 0.041 0.000 3.058 63 T HA 0.241 4.587 4.350 -0.005 0.000 0.278 63 T C 0.381 175.381 174.700 0.500 0.000 0.974 63 T CA -0.507 61.721 62.100 0.212 0.000 0.893 63 T CB 0.912 69.854 68.868 0.124 0.000 1.138 63 T HN -0.084 nan 8.240 nan 0.000 0.529 64 E N 1.048 121.586 120.200 0.565 0.000 2.317 64 E HA 0.649 4.996 4.350 -0.005 0.000 0.270 64 E C -1.449 175.557 176.600 0.677 0.000 0.885 64 E CA -1.198 55.510 56.400 0.513 0.000 0.760 64 E CB 2.310 32.158 29.700 0.247 0.000 1.227 64 E HN 0.425 nan 8.360 nan 0.000 0.434 65 F N -0.787 119.368 119.950 0.341 0.000 2.629 65 F HA 0.668 5.191 4.527 -0.007 0.000 0.316 65 F C -0.972 174.967 175.800 0.231 0.000 1.081 65 F CA -1.246 56.844 58.000 0.150 0.000 0.954 65 F CB 1.186 40.032 39.000 -0.256 0.000 1.337 65 F HN 0.276 nan 8.300 nan 0.000 0.474 66 K N 1.992 122.624 120.400 0.387 0.000 2.395 66 K HA 0.887 5.204 4.320 -0.005 0.000 0.247 66 K C -1.204 175.738 176.600 0.569 0.000 0.973 66 K CA -0.924 55.605 56.287 0.402 0.000 0.828 66 K CB 2.984 35.662 32.500 0.298 0.000 1.272 66 K HN 1.097 nan 8.250 nan 0.000 0.439 67 M N -0.961 118.976 119.600 0.561 0.000 2.682 67 M HA 0.430 4.907 4.480 -0.005 0.000 0.272 67 M C -1.902 174.381 176.300 -0.028 0.000 1.232 67 M CA -0.968 54.493 55.300 0.269 0.000 0.849 67 M CB 2.393 35.101 32.600 0.181 0.000 1.695 67 M HN 0.442 nan 8.290 nan 0.000 0.481 68 K N 1.834 122.005 120.400 -0.383 0.000 2.354 68 K HA 0.363 4.680 4.320 -0.005 0.000 0.257 68 K C -0.049 176.417 176.600 -0.223 0.000 1.062 68 K CA -0.478 55.530 56.287 -0.465 0.000 0.971 68 K CB 1.532 33.589 32.500 -0.738 0.000 1.305 68 K HN 0.662 nan 8.250 nan 0.000 0.449 69 K N 1.540 121.873 120.400 -0.111 0.000 2.113 69 K HA -0.246 4.071 4.320 -0.005 0.000 0.208 69 K C 1.796 178.345 176.600 -0.086 0.000 1.047 69 K CA 1.540 57.777 56.287 -0.083 0.000 0.928 69 K CB 0.074 32.553 32.500 -0.035 0.000 0.716 69 K HN 0.332 nan 8.250 nan 0.000 0.446 70 K N 1.082 121.430 120.400 -0.087 0.000 2.059 70 K HA -0.204 4.113 4.320 -0.005 0.000 0.212 70 K C 1.737 178.315 176.600 -0.037 0.000 1.050 70 K CA 1.919 58.171 56.287 -0.058 0.000 0.927 70 K CB 0.023 32.486 32.500 -0.061 0.000 0.714 70 K HN 0.070 nan 8.250 nan 0.000 0.447 71 N N -0.343 118.313 118.700 -0.074 0.000 2.250 71 N HA -0.081 4.655 4.740 -0.005 0.000 0.181 71 N C 1.611 177.059 175.510 -0.102 0.000 1.017 71 N CA 0.932 53.957 53.050 -0.043 0.000 0.866 71 N CB -0.103 38.278 38.487 -0.177 0.000 0.985 71 N HN -0.025 nan 8.380 nan 0.000 0.429 72 V N 1.207 121.037 119.914 -0.141 0.000 2.427 72 V HA -0.145 3.972 4.120 -0.005 0.000 0.248 72 V C 2.287 178.340 176.094 -0.068 0.000 1.051 72 V CA 1.712 63.932 62.300 -0.133 0.000 1.048 72 V CB -0.938 30.801 31.823 -0.141 0.000 0.666 72 V HN 0.287 nan 8.190 nan 0.000 0.456 73 A N -0.223 122.570 122.820 -0.045 0.000 1.902 73 A HA -0.134 4.183 4.320 -0.005 0.000 0.217 73 A C 2.211 179.798 177.584 0.006 0.000 1.181 73 A CA 1.656 53.682 52.037 -0.019 0.000 0.623 73 A CB -0.457 18.528 19.000 -0.025 0.000 0.818 73 A HN 0.488 nan 8.150 nan 0.000 0.443 74 L N -0.081 121.162 121.223 0.032 0.000 1.961 74 L HA -0.187 4.150 4.340 -0.005 0.000 0.210 74 L C 2.708 179.633 176.870 0.092 0.000 1.072 74 L CA 1.783 56.672 54.840 0.082 0.000 0.749 74 L CB -0.856 41.309 42.059 0.176 0.000 0.889 74 L HN 0.439 nan 8.230 nan 0.000 0.432 75 V N -2.955 117.023 119.914 0.106 0.000 2.688 75 V HA -0.279 3.838 4.120 -0.005 0.000 0.256 75 V C 2.035 178.137 176.094 0.013 0.000 1.084 75 V CA 1.724 64.069 62.300 0.074 0.000 1.103 75 V CB -0.626 31.182 31.823 -0.025 0.000 0.688 75 V HN 0.446 nan 8.190 nan 0.000 0.480 76 M N 0.401 120.000 119.600 -0.001 0.000 2.509 76 M HA 0.353 4.830 4.480 -0.005 0.000 0.250 76 M C 1.525 177.832 176.300 0.012 0.000 1.132 76 M CA 0.931 56.228 55.300 -0.005 0.000 1.080 76 M CB 0.267 32.868 32.600 0.002 0.000 1.408 76 M HN 0.672 nan 8.290 nan 0.000 0.484 77 G N 3.095 111.905 108.800 0.016 0.000 2.182 77 G HA2 -0.216 3.740 3.960 -0.005 0.000 0.248 77 G HA3 -0.216 3.740 3.960 -0.005 0.000 0.248 77 G C -0.065 174.840 174.900 0.008 0.000 1.042 77 G CA 0.386 45.494 45.100 0.013 0.000 0.775 77 G HN 0.618 nan 8.290 nan 0.000 0.501 78 I N -3.773 116.801 120.570 0.006 0.000 2.769 78 I HA 0.692 4.859 4.170 -0.005 0.000 0.298 78 I C 0.129 176.237 176.117 -0.014 0.000 1.128 78 I CA -1.706 59.590 61.300 -0.005 0.000 1.031 78 I CB 1.642 39.639 38.000 -0.007 0.000 1.235 78 I HN -0.196 nan 8.210 nan 0.000 0.423 79 K N 3.451 123.838 120.400 -0.022 0.000 2.336 79 K HA 0.125 4.442 4.320 -0.005 0.000 0.262 79 K C 0.901 177.480 176.600 -0.035 0.000 0.992 79 K CA -0.324 55.948 56.287 -0.025 0.000 0.927 79 K CB 1.320 33.805 32.500 -0.026 0.000 0.956 79 K HN 0.723 nan 8.250 nan 0.000 0.495 80 L N 1.854 123.058 121.223 -0.031 0.000 2.013 80 L HA -0.311 4.026 4.340 -0.005 0.000 0.212 80 L C 2.357 179.198 176.870 -0.049 0.000 1.073 80 L CA 1.744 56.561 54.840 -0.038 0.000 0.753 80 L CB -0.345 41.696 42.059 -0.029 0.000 0.890 80 L HN 0.754 nan 8.230 nan 0.000 0.432 81 N N -0.851 117.824 118.700 -0.041 0.000 2.104 81 N HA -0.251 4.486 4.740 -0.005 0.000 0.190 81 N C 1.770 177.238 175.510 -0.069 0.000 1.024 81 N CA 2.204 55.227 53.050 -0.044 0.000 0.853 81 N CB -0.020 38.447 38.487 -0.032 0.000 1.008 81 N HN 0.383 nan 8.380 nan 0.000 0.424 82 T N 0.353 114.861 114.554 -0.076 0.000 2.951 82 T HA 0.009 4.355 4.350 -0.005 0.000 0.268 82 T C 2.120 176.712 174.700 -0.179 0.000 1.073 82 T CA 0.208 62.243 62.100 -0.109 0.000 1.134 82 T CB -0.140 68.677 68.868 -0.085 0.000 0.884 82 T HN 0.222 nan 8.240 nan 0.000 0.479 83 L N 1.067 122.196 121.223 -0.156 0.000 2.017 83 L HA -0.125 4.211 4.340 -0.005 0.000 0.208 83 L C 2.453 179.155 176.870 -0.280 0.000 1.073 83 L CA 1.794 56.500 54.840 -0.222 0.000 0.745 83 L CB -0.580 41.402 42.059 -0.129 0.000 0.894 83 L HN 0.334 nan 8.230 nan 0.000 0.432 84 N N -0.428 118.176 118.700 -0.160 0.000 2.104 84 N HA -0.178 4.559 4.740 -0.005 0.000 0.190 84 N C 1.773 177.209 175.510 -0.123 0.000 1.024 84 N CA 1.417 54.405 53.050 -0.103 0.000 0.853 84 N CB -0.637 37.835 38.487 -0.025 0.000 1.008 84 N HN 0.194 nan 8.380 nan 0.000 0.424 85 V N 2.263 122.097 119.914 -0.133 0.000 2.332 85 V HA -0.217 3.900 4.120 -0.005 0.000 0.248 85 V C 1.881 177.859 176.094 -0.194 0.000 1.055 85 V CA 1.482 63.709 62.300 -0.122 0.000 1.038 85 V CB -0.509 31.252 31.823 -0.103 0.000 0.651 85 V HN 0.296 nan 8.190 nan 0.000 0.450 86 N N 0.061 118.540 118.700 -0.368 0.000 2.120 86 N HA -0.093 4.644 4.740 -0.005 0.000 0.188 86 N C 1.755 176.962 175.510 -0.505 0.000 1.024 86 N CA 1.315 54.010 53.050 -0.592 0.000 0.852 86 N CB -0.436 37.290 38.487 -1.267 0.000 1.003 86 N HN 0.397 nan 8.380 nan 0.000 0.424 87 L N 0.596 121.536 121.223 -0.471 0.000 2.017 87 L HA -0.142 4.194 4.340 -0.005 0.000 0.208 87 L C 2.593 179.520 176.870 0.095 0.000 1.073 87 L CA 1.167 55.856 54.840 -0.251 0.000 0.745 87 L CB -0.424 41.367 42.059 -0.446 0.000 0.894 87 L HN 0.159 nan 8.230 nan 0.000 0.432 88 R N 0.839 121.367 120.500 0.047 0.000 2.103 88 R HA -0.206 4.131 4.340 -0.005 0.000 0.234 88 R C 1.775 178.122 176.300 0.078 0.000 1.132 88 R CA 2.319 58.474 56.100 0.092 0.000 0.925 88 R CB -0.467 29.860 30.300 0.046 0.000 0.842 88 R HN 0.267 nan 8.270 nan 0.000 0.430 89 D N 0.141 120.555 120.400 0.024 0.000 2.310 89 D HA -0.071 4.565 4.640 -0.005 0.000 0.212 89 D C 1.393 177.736 176.300 0.071 0.000 0.965 89 D CA 0.932 54.950 54.000 0.031 0.000 0.879 89 D CB 0.090 40.886 40.800 -0.007 0.000 0.921 89 D HN 0.367 nan 8.370 nan 0.000 0.510 90 L N -0.211 121.090 121.223 0.130 0.000 2.653 90 L HA 0.339 4.676 4.340 -0.005 0.000 0.231 90 L C 0.624 177.604 176.870 0.184 0.000 1.153 90 L CA -0.167 54.802 54.840 0.214 0.000 0.933 90 L CB -0.025 42.256 42.059 0.370 0.000 1.175 90 L HN -0.088 nan 8.230 nan 0.000 0.473 91 A N -0.370 122.546 122.820 0.160 0.000 2.914 91 A HA -0.236 4.081 4.320 -0.005 0.000 0.280 91 A C 0.013 177.600 177.584 0.006 0.000 1.447 91 A CA 0.368 52.454 52.037 0.080 0.000 0.759 91 A CB -2.631 16.380 19.000 0.018 0.000 1.034 91 A HN 0.282 nan 8.150 nan 0.000 0.529 92 F N 0.064 120.096 119.950 0.136 0.000 2.384 92 F HA 0.513 5.038 4.527 -0.004 0.000 0.338 92 F C 0.856 176.870 175.800 0.356 0.000 1.103 92 F CA 0.634 58.769 58.000 0.226 0.000 1.157 92 F CB 1.032 40.111 39.000 0.131 0.000 1.167 92 F HN 0.444 nan 8.300 nan 0.000 0.529 93 E N 3.780 124.231 120.200 0.417 0.000 2.165 93 E HA 0.175 4.522 4.350 -0.005 0.000 0.266 93 E C -1.057 175.521 176.600 -0.037 0.000 0.889 93 E CA -0.805 55.710 56.400 0.192 0.000 0.756 93 E CB 1.150 30.897 29.700 0.078 0.000 1.131 93 E HN 0.664 nan 8.360 nan 0.000 0.411 94 Q N 4.590 124.137 119.800 -0.422 0.000 2.297 94 Q HA 0.127 4.464 4.340 -0.005 0.000 0.267 94 Q C 0.084 175.770 176.000 -0.523 0.000 1.006 94 Q CA 0.039 55.218 55.803 -1.040 0.000 0.896 94 Q CB 0.755 28.869 28.738 -1.040 0.000 1.186 94 Q HN 0.764 nan 8.270 nan 0.000 0.392 95 L N 2.798 123.710 121.223 -0.519 0.000 2.693 95 L HA 0.317 4.654 4.340 -0.005 0.000 0.235 95 L C 0.228 176.967 176.870 -0.219 0.000 1.127 95 L CA -0.002 54.675 54.840 -0.270 0.000 0.914 95 L CB 0.413 42.361 42.059 -0.185 0.000 1.193 95 L HN 0.622 nan 8.230 nan 0.000 0.502 96 Q N -0.232 119.399 119.800 -0.281 0.000 2.403 96 Q HA 0.159 4.496 4.340 -0.005 0.000 0.267 96 Q C -1.312 174.626 176.000 -0.103 0.000 0.991 96 Q CA -0.658 55.060 55.803 -0.140 0.000 0.906 96 Q CB 2.140 30.822 28.738 -0.093 0.000 1.422 96 Q HN 0.177 nan 8.270 nan 0.000 0.400 97 H N 2.034 121.044 119.070 -0.101 0.000 2.836 97 H HA 0.026 4.579 4.556 -0.005 0.000 0.368 97 H C -0.399 174.922 175.328 -0.011 0.000 1.164 97 H CA 0.830 56.843 56.048 -0.058 0.000 1.425 97 H CB 0.795 30.536 29.762 -0.035 0.000 1.414 97 H HN 0.569 nan 8.280 nan 0.000 0.614 98 D N 2.368 122.489 120.400 -0.464 0.000 2.458 98 D HA 0.008 4.644 4.640 -0.005 0.000 0.243 98 D C -0.951 175.321 176.300 -0.048 0.000 1.146 98 D CA 0.274 54.138 54.000 -0.227 0.000 0.877 98 D CB 0.293 40.916 40.800 -0.294 0.000 1.176 98 D HN 0.525 nan 8.370 nan 0.000 0.461 99 K N 2.425 122.874 120.400 0.082 0.000 2.668 99 K HA 0.428 4.744 4.320 -0.005 0.000 0.246 99 K C 0.277 176.991 176.600 0.191 0.000 0.976 99 K CA -0.789 55.577 56.287 0.133 0.000 0.902 99 K CB 1.562 34.141 32.500 0.132 0.000 1.172 99 K HN 0.511 nan 8.250 nan 0.000 0.452 100 G N 1.790 110.675 108.800 0.140 0.000 2.323 100 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.292 100 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.292 100 G C 0.828 175.805 174.900 0.129 0.000 1.040 100 G CA 0.740 45.934 45.100 0.157 0.000 0.942 100 G HN 1.194 nan 8.290 nan 0.000 0.506 101 G N -2.723 106.098 108.800 0.036 0.000 2.189 101 G HA2 -0.321 3.636 3.960 -0.005 0.000 0.267 101 G HA3 -0.321 3.636 3.960 -0.005 0.000 0.267 101 G C 0.426 175.239 174.900 -0.145 0.000 0.975 101 G CA 0.771 45.816 45.100 -0.091 0.000 0.644 101 G HN 1.174 nan 8.290 nan 0.000 0.537 102 W N -0.135 121.173 121.300 0.014 0.000 2.438 102 W HA 0.698 5.357 4.660 -0.002 0.000 0.324 102 W C 0.470 177.003 176.519 0.023 0.000 1.119 102 W CA -0.192 57.171 57.345 0.030 0.000 1.221 102 W CB 1.942 31.418 29.460 0.027 0.000 1.253 102 W HN 0.085 nan 8.180 nan 0.000 0.555 103 T N 2.521 117.286 114.554 0.353 0.000 2.903 103 T HA 0.405 4.751 4.350 -0.005 0.000 0.299 103 T C -1.134 173.688 174.700 0.204 0.000 1.093 103 T CA -0.549 61.676 62.100 0.208 0.000 1.002 103 T CB 1.502 70.527 68.868 0.261 0.000 1.127 103 T HN 0.407 nan 8.240 nan 0.000 0.488 104 Q N 1.108 120.817 119.800 -0.152 0.000 2.387 104 Q HA 0.657 4.994 4.340 -0.005 0.000 0.273 104 Q C -1.633 173.969 176.000 -0.664 0.000 1.089 104 Q CA -0.710 54.983 55.803 -0.183 0.000 0.824 104 Q CB 1.996 30.661 28.738 -0.121 0.000 1.367 104 Q HN 0.601 nan 8.270 nan 0.000 0.443 105 W N 1.241 122.272 121.300 -0.448 0.000 3.075 105 W HA 0.540 5.195 4.660 -0.008 0.000 0.334 105 W C -0.844 175.470 176.519 -0.342 0.000 1.243 105 W CA -0.614 56.416 57.345 -0.526 0.000 1.170 105 W CB 1.228 30.091 29.460 -0.995 0.000 1.452 105 W HN 0.422 nan 8.180 nan 0.000 0.572 106 K N 1.263 121.776 120.400 0.188 0.000 2.579 106 K HA 0.819 5.135 4.320 -0.005 0.000 0.284 106 K C -1.693 175.040 176.600 0.222 0.000 0.990 106 K CA -1.044 55.413 56.287 0.283 0.000 0.880 106 K CB 3.080 35.692 32.500 0.186 0.000 1.488 106 K HN 0.667 nan 8.250 nan 0.000 0.425 107 R N 1.353 121.953 120.500 0.168 0.000 2.563 107 R HA 0.140 4.477 4.340 -0.005 0.000 0.262 107 R C -1.305 175.013 176.300 0.030 0.000 1.128 107 R CA -0.286 55.761 56.100 -0.088 0.000 0.969 107 R CB 1.856 31.740 30.300 -0.694 0.000 1.251 107 R HN 0.959 nan 8.270 nan 0.000 0.442 108 S N 1.860 117.558 115.700 -0.003 0.000 2.537 108 S HA 0.300 4.767 4.470 -0.005 0.000 0.286 108 S C 1.063 175.647 174.600 -0.026 0.000 1.299 108 S CA 0.812 59.021 58.200 0.015 0.000 1.067 108 S CB 1.029 64.250 63.200 0.034 0.000 0.864 108 S HN 1.203 nan 8.310 nan 0.000 0.494 109 G N 2.067 110.755 108.800 -0.186 0.000 2.148 109 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.254 109 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.254 109 G C -0.278 174.339 174.900 -0.472 0.000 0.981 109 G CA 0.321 44.989 45.100 -0.720 0.000 0.670 109 G HN 1.082 nan 8.290 nan 0.000 0.528 110 F N 2.857 122.685 119.950 -0.203 0.000 2.325 110 F HA 0.627 5.150 4.527 -0.006 0.000 0.369 110 F C 0.556 176.491 175.800 0.225 0.000 1.095 110 F CA 0.288 58.316 58.000 0.046 0.000 1.082 110 F CB 1.188 40.269 39.000 0.135 0.000 1.289 110 F HN 0.379 nan 8.300 nan 0.000 0.462 111 T N 1.256 115.701 114.554 -0.181 0.000 2.778 111 T HA 0.326 4.673 4.350 -0.005 0.000 0.293 111 T C 0.983 175.287 174.700 -0.661 0.000 1.144 111 T CA -0.820 61.050 62.100 -0.382 0.000 1.010 111 T CB 1.684 70.350 68.868 -0.337 0.000 1.325 111 T HN 0.508 nan 8.240 nan 0.000 0.515 112 R N 1.335 121.081 120.500 -1.255 0.000 2.134 112 R HA -0.182 4.154 4.340 -0.005 0.000 0.248 112 R C 0.967 177.050 176.300 -0.361 0.000 1.143 112 R CA 2.866 58.305 56.100 -1.101 0.000 0.957 112 R CB -0.655 29.137 30.300 -0.847 0.000 0.867 112 R HN 0.851 nan 8.270 nan 0.000 0.441 113 N N -1.210 117.341 118.700 -0.249 0.000 2.416 113 N HA 0.118 4.854 4.740 -0.005 0.000 0.267 113 N C -1.421 174.030 175.510 -0.098 0.000 1.294 113 N CA -0.037 52.958 53.050 -0.093 0.000 0.891 113 N CB 1.313 39.750 38.487 -0.083 0.000 1.238 113 N HN 0.186 nan 8.380 nan 0.000 0.508 114 S N -0.970 114.612 115.700 -0.197 0.000 2.535 114 S HA 0.631 5.097 4.470 -0.005 0.000 0.272 114 S C -1.501 172.806 174.600 -0.489 0.000 1.149 114 S CA -0.733 57.318 58.200 -0.248 0.000 0.888 114 S CB 1.284 64.358 63.200 -0.209 0.000 1.110 114 S HN 0.095 nan 8.310 nan 0.000 0.463 115 V N 3.422 123.134 119.914 -0.336 0.000 2.445 115 V HA 0.500 4.617 4.120 -0.005 0.000 0.283 115 V C -0.465 175.760 176.094 0.218 0.000 1.014 115 V CA -0.607 61.558 62.300 -0.225 0.000 0.852 115 V CB 0.114 31.775 31.823 -0.271 0.000 1.021 115 V HN 0.910 nan 8.190 nan 0.000 0.435 116 F N 1.253 121.208 119.950 0.009 0.000 2.364 116 F HA 0.489 5.013 4.527 -0.005 0.000 0.316 116 F C 1.465 177.290 175.800 0.042 0.000 1.133 116 F CA -0.696 57.315 58.000 0.018 0.000 1.051 116 F CB 0.831 39.844 39.000 0.022 0.000 1.342 116 F HN 0.606 nan 8.300 nan 0.000 0.507 117 E N 0.117 120.446 120.200 0.215 0.000 3.401 117 E HA -0.277 4.069 4.350 -0.005 0.000 0.352 117 E C -1.342 175.325 176.600 0.111 0.000 1.523 117 E CA 1.742 58.213 56.400 0.118 0.000 1.794 117 E CB -0.718 29.058 29.700 0.128 0.000 1.792 117 E HN 0.647 nan 8.360 nan 0.000 0.471 118 D N 0.000 120.467 120.400 0.112 0.000 6.856 118 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 118 D CA 0.000 54.068 54.000 0.113 0.000 0.868 118 D CB 0.000 40.849 40.800 0.082 0.000 0.688 118 D HN 0.000 nan 8.370 nan 0.000 0.683