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 2igl_1_D DATA FIRST_RESID 22 DATA SEQUENCE HMAQQNILSV HILNQQTGKP AADVTVTLEK KADNGWLQLN TAKTDKDGRI DATA SEQUENCE KALWPEQTAT TGDYRVVFKT GDYFKKQNLE SFFPEIPVEF HINKVNEHYH DATA SEQUENCE VPLLLSQYGY STYRGS 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 22 H HA 0.000 nan 4.556 nan 0.000 0.296 22 H C 0.000 175.259 175.328 -0.115 0.000 0.993 22 H CA 0.000 56.003 56.048 -0.075 0.000 1.023 22 H CB 0.000 29.721 29.762 -0.069 0.000 1.292 23 M N 1.099 120.389 119.600 -0.517 0.000 2.333 23 M HA 0.469 4.949 4.480 0.000 0.000 0.257 23 M C 2.065 178.171 176.300 -0.322 0.000 1.078 23 M CA 0.728 55.688 55.300 -0.568 0.000 1.005 23 M CB 0.201 32.298 32.600 -0.838 0.000 1.444 23 M HN 0.333 nan 8.290 nan 0.000 0.496 24 A N 0.392 123.113 122.820 -0.165 0.000 2.076 24 A HA -0.155 4.165 4.320 0.000 0.000 0.220 24 A C 1.816 179.368 177.584 -0.053 0.000 1.160 24 A CA 1.517 53.511 52.037 -0.071 0.000 0.653 24 A CB -0.281 18.694 19.000 -0.043 0.000 0.801 24 A HN 0.457 nan 8.150 nan 0.000 0.455 25 Q N -0.137 119.619 119.800 -0.073 0.000 2.220 25 Q HA 0.192 4.532 4.340 0.000 0.000 0.205 25 Q C 0.169 176.139 176.000 -0.049 0.000 0.865 25 Q CA 0.147 55.922 55.803 -0.046 0.000 0.960 25 Q CB 0.478 29.193 28.738 -0.038 0.000 1.097 25 Q HN 0.599 nan 8.270 nan 0.000 0.493 26 Q N -0.257 119.497 119.800 -0.078 0.000 2.207 26 Q HA 0.227 4.567 4.340 0.000 0.000 0.237 26 Q C 0.011 176.038 176.000 0.045 0.000 0.998 26 Q CA -0.664 55.103 55.803 -0.060 0.000 0.951 26 Q CB 0.366 28.989 28.738 -0.192 0.000 1.213 26 Q HN 0.185 nan 8.270 nan 0.000 0.499 27 N N 0.817 119.570 118.700 0.089 0.000 2.374 27 N HA -0.086 4.654 4.740 0.000 0.000 0.241 27 N C 0.776 176.422 175.510 0.225 0.000 1.262 27 N CA 0.184 53.321 53.050 0.145 0.000 0.880 27 N CB 0.520 39.102 38.487 0.159 0.000 1.105 27 N HN 0.663 nan 8.380 nan 0.000 0.438 28 I N 1.713 122.346 120.570 0.104 0.000 2.676 28 I HA -0.073 4.097 4.170 0.000 0.000 0.259 28 I C 0.062 176.109 176.117 -0.117 0.000 1.194 28 I CA 0.571 61.874 61.300 0.005 0.000 1.473 28 I CB 0.198 38.047 38.000 -0.251 0.000 1.096 28 I HN 0.404 nan 8.210 nan 0.000 0.443 29 L N 0.706 121.936 121.223 0.012 0.000 2.409 29 L HA 0.455 4.795 4.340 0.000 0.000 0.272 29 L C -0.597 176.323 176.870 0.083 0.000 0.980 29 L CA -0.151 54.678 54.840 -0.019 0.000 0.826 29 L CB 1.790 43.921 42.059 0.120 0.000 1.268 29 L HN 0.088 nan 8.230 nan 0.000 0.407 30 S N 3.862 119.610 115.700 0.080 0.000 2.595 30 S HA 0.963 5.434 4.470 0.000 0.000 0.281 30 S C -0.706 174.014 174.600 0.200 0.000 1.117 30 S CA -0.175 58.164 58.200 0.232 0.000 0.873 30 S CB 1.753 65.201 63.200 0.414 0.000 1.108 30 S HN 1.200 nan 8.310 nan 0.000 0.477 31 V N -1.350 118.670 119.914 0.176 0.000 3.160 31 V HA 0.788 4.908 4.120 0.000 0.000 0.310 31 V C -0.982 175.247 176.094 0.224 0.000 1.181 31 V CA -0.709 61.647 62.300 0.092 0.000 1.047 31 V CB 1.564 33.488 31.823 0.167 0.000 1.068 31 V HN 1.301 nan 8.190 nan 0.000 0.441 32 H N 1.107 120.170 119.070 -0.011 0.000 3.087 32 H HA 0.662 5.218 4.556 0.000 0.000 0.348 32 H C -1.943 173.321 175.328 -0.107 0.000 1.092 32 H CA -0.918 55.140 56.048 0.018 0.000 1.285 32 H CB 2.051 31.888 29.762 0.125 0.000 1.875 32 H HN 0.804 nan 8.280 nan 0.000 0.512 33 I N 6.485 127.046 120.570 -0.015 0.000 2.389 33 I HA 0.242 4.412 4.170 0.000 0.000 0.288 33 I C -0.705 175.223 176.117 -0.314 0.000 0.999 33 I CA -0.701 60.426 61.300 -0.289 0.000 1.129 33 I CB 1.835 39.661 38.000 -0.290 0.000 1.288 33 I HN 0.315 nan 8.210 nan 0.000 0.444 34 L N 6.032 127.035 121.223 -0.367 0.000 2.305 34 L HA 0.387 4.728 4.340 0.000 0.000 0.284 34 L C 0.112 176.910 176.870 -0.120 0.000 1.013 34 L CA -0.529 54.170 54.840 -0.236 0.000 0.819 34 L CB 1.372 43.282 42.059 -0.248 0.000 1.227 34 L HN 0.544 nan 8.230 nan 0.000 0.417 35 N N 3.176 121.849 118.700 -0.046 0.000 2.402 35 N HA 0.064 4.804 4.740 0.000 0.000 0.252 35 N C 0.538 176.101 175.510 0.087 0.000 1.118 35 N CA 0.125 53.208 53.050 0.056 0.000 0.945 35 N CB 1.078 39.642 38.487 0.129 0.000 1.147 35 N HN 0.638 nan 8.380 nan 0.000 0.495 36 Q N 1.883 121.744 119.800 0.101 0.000 2.488 36 Q HA -0.059 4.282 4.340 0.000 0.000 0.211 36 Q C 0.724 176.789 176.000 0.108 0.000 0.967 36 Q CA 0.812 56.670 55.803 0.091 0.000 0.926 36 Q CB 0.368 29.158 28.738 0.087 0.000 0.992 36 Q HN 0.712 nan 8.270 nan 0.000 0.506 37 Q N -0.663 119.226 119.800 0.148 0.000 2.339 37 Q HA -0.029 4.312 4.340 0.000 0.000 0.205 37 Q C 1.663 177.732 176.000 0.116 0.000 0.925 37 Q CA 1.482 57.367 55.803 0.138 0.000 0.898 37 Q CB 0.567 29.414 28.738 0.181 0.000 1.013 37 Q HN 0.365 nan 8.270 nan 0.000 0.504 38 T N -4.670 109.956 114.554 0.121 0.000 2.985 38 T HA 0.304 4.654 4.350 0.000 0.000 0.254 38 T C 1.385 176.132 174.700 0.079 0.000 1.021 38 T CA 0.423 62.582 62.100 0.098 0.000 0.957 38 T CB 0.809 69.743 68.868 0.111 0.000 1.047 38 T HN 0.325 nan 8.240 nan 0.000 0.511 39 G N 1.925 110.770 108.800 0.076 0.000 2.166 39 G HA2 -0.220 3.740 3.960 0.000 0.000 0.260 39 G HA3 -0.220 3.740 3.960 0.000 0.000 0.260 39 G C -0.068 174.868 174.900 0.060 0.000 0.986 39 G CA 0.377 45.513 45.100 0.060 0.000 0.683 39 G HN 0.630 nan 8.290 nan 0.000 0.527 40 K N -0.254 120.187 120.400 0.069 0.000 2.350 40 K HA 0.599 4.919 4.320 0.000 0.000 0.241 40 K C -2.685 173.955 176.600 0.067 0.000 0.994 40 K CA -2.335 53.995 56.287 0.072 0.000 0.839 40 K CB 1.345 33.890 32.500 0.076 0.000 1.244 40 K HN -0.072 nan 8.250 nan 0.000 0.443 41 P HA 0.065 nan 4.420 nan 0.000 0.269 41 P C -1.017 176.294 177.300 0.019 0.000 1.209 41 P CA -0.110 63.036 63.100 0.077 0.000 0.776 41 P CB 0.459 32.233 31.700 0.123 0.000 0.876 42 A N 2.421 125.184 122.820 -0.096 0.000 2.478 42 A HA 0.598 4.918 4.320 0.000 0.000 0.327 42 A C 0.291 177.763 177.584 -0.187 0.000 1.431 42 A CA -0.357 51.495 52.037 -0.308 0.000 1.014 42 A CB -0.543 17.981 19.000 -0.792 0.000 1.143 42 A HN 0.548 nan 8.150 nan 0.000 0.532 43 A N 2.224 125.040 122.820 -0.007 0.000 2.286 43 A HA 0.600 4.920 4.320 0.000 0.000 0.286 43 A C 0.624 178.241 177.584 0.054 0.000 1.097 43 A CA 0.341 52.395 52.037 0.028 0.000 0.821 43 A CB 0.069 19.103 19.000 0.057 0.000 1.076 43 A HN 1.213 nan 8.150 nan 0.000 0.490 44 D N -0.720 119.701 120.400 0.035 0.000 2.772 44 D HA -0.135 4.505 4.640 0.000 0.000 0.233 44 D C -0.576 175.749 176.300 0.042 0.000 1.143 44 D CA 1.162 55.187 54.000 0.042 0.000 0.700 44 D CB -1.323 39.512 40.800 0.059 0.000 1.076 44 D HN 0.345 nan 8.370 nan 0.000 0.430 45 V N 0.973 120.886 119.914 -0.001 0.000 2.407 45 V HA 0.368 4.488 4.120 0.000 0.000 0.278 45 V C 1.067 177.157 176.094 -0.007 0.000 1.037 45 V CA -0.372 61.918 62.300 -0.016 0.000 0.900 45 V CB 1.764 33.513 31.823 -0.125 0.000 0.983 45 V HN 0.191 nan 8.190 nan 0.000 0.459 46 T N 5.015 119.567 114.554 -0.004 0.000 2.901 46 T HA 0.427 4.777 4.350 0.000 0.000 0.301 46 T C -0.180 174.485 174.700 -0.059 0.000 1.012 46 T CA -0.041 62.043 62.100 -0.026 0.000 1.135 46 T CB 0.916 69.770 68.868 -0.023 0.000 0.936 46 T HN 0.420 nan 8.240 nan 0.000 0.539 47 V N 3.854 123.706 119.914 -0.104 0.000 2.623 47 V HA 0.529 4.649 4.120 0.000 0.000 0.304 47 V C 0.365 176.343 176.094 -0.194 0.000 1.054 47 V CA -1.068 61.100 62.300 -0.220 0.000 0.882 47 V CB 2.068 33.710 31.823 -0.302 0.000 1.002 47 V HN 1.096 nan 8.190 nan 0.000 0.424 48 T N 2.510 116.939 114.554 -0.209 0.000 2.945 48 T HA 0.852 5.202 4.350 0.000 0.000 0.286 48 T C -0.892 173.717 174.700 -0.153 0.000 1.025 48 T CA -0.737 61.271 62.100 -0.152 0.000 1.039 48 T CB 2.002 70.796 68.868 -0.124 0.000 1.068 48 T HN 0.532 nan 8.240 nan 0.000 0.497 49 L N 0.807 121.969 121.223 -0.101 0.000 2.385 49 L HA 0.700 5.040 4.340 0.000 0.000 0.273 49 L C -0.907 175.958 176.870 -0.009 0.000 0.990 49 L CA -0.377 54.436 54.840 -0.045 0.000 0.821 49 L CB 1.707 43.738 42.059 -0.047 0.000 1.279 49 L HN 0.918 nan 8.230 nan 0.000 0.412 50 E N 3.344 123.586 120.200 0.071 0.000 2.336 50 E HA 0.500 4.850 4.350 0.000 0.000 0.267 50 E C -1.543 175.240 176.600 0.305 0.000 0.906 50 E CA -1.076 55.417 56.400 0.156 0.000 0.781 50 E CB 2.660 32.450 29.700 0.151 0.000 1.261 50 E HN 0.452 nan 8.360 nan 0.000 0.436 51 K N 1.595 122.124 120.400 0.215 0.000 2.259 51 K HA 0.299 4.619 4.320 0.000 0.000 0.252 51 K C -1.104 175.355 176.600 -0.235 0.000 0.936 51 K CA -0.707 55.532 56.287 -0.081 0.000 0.810 51 K CB 1.508 33.974 32.500 -0.056 0.000 1.143 51 K HN 0.291 nan 8.250 nan 0.000 0.427 52 K N 2.635 122.631 120.400 -0.674 0.000 2.227 52 K HA 0.490 4.810 4.320 0.000 0.000 0.280 52 K C -1.309 174.917 176.600 -0.622 0.000 1.041 52 K CA -0.312 55.337 56.287 -1.064 0.000 0.905 52 K CB 1.349 32.967 32.500 -1.470 0.000 1.068 52 K HN 0.697 nan 8.250 nan 0.000 0.470 53 A N 3.190 125.712 122.820 -0.498 0.000 2.504 53 A HA 0.296 4.616 4.320 0.000 0.000 0.285 53 A C 0.136 177.564 177.584 -0.261 0.000 1.261 53 A CA -0.648 51.206 52.037 -0.305 0.000 0.741 53 A CB 0.671 19.548 19.000 -0.204 0.000 1.327 53 A HN 0.828 nan 8.150 nan 0.000 0.441 54 D N 0.808 121.104 120.400 -0.173 0.000 2.137 54 D HA -0.163 4.477 4.640 0.000 0.000 0.189 54 D C 0.343 176.568 176.300 -0.125 0.000 0.998 54 D CA 1.627 55.547 54.000 -0.133 0.000 0.839 54 D CB -0.169 40.576 40.800 -0.092 0.000 0.962 54 D HN 0.508 nan 8.370 nan 0.000 0.446 55 N N 1.053 119.691 118.700 -0.104 0.000 2.482 55 N HA 0.183 4.923 4.740 0.000 0.000 0.220 55 N C 1.015 176.476 175.510 -0.081 0.000 1.255 55 N CA 0.591 53.595 53.050 -0.076 0.000 0.850 55 N CB 0.717 39.174 38.487 -0.051 0.000 1.127 55 N HN 0.303 nan 8.380 nan 0.000 0.475 56 G N 0.203 108.914 108.800 -0.148 0.000 2.512 56 G HA2 -0.231 3.729 3.960 0.000 0.000 0.210 56 G HA3 -0.231 3.729 3.960 0.000 0.000 0.210 56 G C -1.328 173.421 174.900 -0.253 0.000 1.295 56 G CA -0.835 44.169 45.100 -0.160 0.000 0.934 56 G HN 0.279 nan 8.290 nan 0.000 0.554 57 W N -0.011 121.251 121.300 -0.063 0.000 2.376 57 W HA 0.731 5.391 4.660 0.000 0.000 0.322 57 W C 0.498 176.976 176.519 -0.068 0.000 1.160 57 W CA -0.591 56.709 57.345 -0.076 0.000 1.218 57 W CB 1.040 30.458 29.460 -0.070 0.000 1.205 57 W HN 0.415 nan 8.180 nan 0.000 0.559 58 L N 2.296 123.610 121.223 0.153 0.000 2.385 58 L HA 0.318 4.659 4.340 0.000 0.000 0.273 58 L C 0.047 176.956 176.870 0.064 0.000 0.990 58 L CA -1.223 53.657 54.840 0.067 0.000 0.821 58 L CB 1.897 43.958 42.059 0.003 0.000 1.279 58 L HN 0.418 nan 8.230 nan 0.000 0.412 59 Q N 2.211 122.027 119.800 0.026 0.000 2.352 59 Q HA 0.243 4.583 4.340 0.000 0.000 0.260 59 Q C -0.126 175.845 176.000 -0.048 0.000 0.976 59 Q CA 0.069 55.867 55.803 -0.008 0.000 0.881 59 Q CB 1.153 29.875 28.738 -0.027 0.000 1.235 59 Q HN 0.712 nan 8.270 nan 0.000 0.419 60 L N 2.419 123.590 121.223 -0.085 0.000 2.577 60 L HA 0.375 4.715 4.340 0.000 0.000 0.225 60 L C 0.216 176.967 176.870 -0.198 0.000 1.053 60 L CA -0.026 54.709 54.840 -0.175 0.000 0.866 60 L CB 0.461 42.346 42.059 -0.290 0.000 1.132 60 L HN 0.665 nan 8.230 nan 0.000 0.486 61 N N -1.739 116.867 118.700 -0.156 0.000 3.348 61 N HA 0.320 5.060 4.740 0.000 0.000 0.233 61 N C -1.519 173.928 175.510 -0.106 0.000 1.440 61 N CA -0.212 52.755 53.050 -0.140 0.000 0.887 61 N CB 1.876 40.255 38.487 -0.180 0.000 1.410 61 N HN -0.258 nan 8.380 nan 0.000 0.502 62 T N 0.357 114.858 114.554 -0.088 0.000 2.993 62 T HA 0.919 5.269 4.350 0.000 0.000 0.312 62 T C -1.337 173.325 174.700 -0.063 0.000 1.115 62 T CA -0.266 61.788 62.100 -0.078 0.000 1.027 62 T CB 1.357 70.185 68.868 -0.066 0.000 1.116 62 T HN 0.763 nan 8.240 nan 0.000 0.464 63 A N 2.589 125.373 122.820 -0.061 0.000 2.588 63 A HA 0.894 5.214 4.320 0.000 0.000 0.290 63 A C -1.702 175.861 177.584 -0.036 0.000 1.136 63 A CA -1.011 51.001 52.037 -0.041 0.000 0.681 63 A CB 1.532 20.512 19.000 -0.033 0.000 1.282 63 A HN 0.648 nan 8.150 nan 0.000 0.421 64 K N 0.886 121.275 120.400 -0.019 0.000 2.316 64 K HA 0.569 4.889 4.320 0.000 0.000 0.251 64 K C -0.436 176.164 176.600 0.000 0.000 0.934 64 K CA -0.489 55.792 56.287 -0.010 0.000 0.802 64 K CB 1.960 34.458 32.500 -0.003 0.000 1.171 64 K HN 0.886 nan 8.250 nan 0.000 0.426 65 T N -0.513 114.044 114.554 0.005 0.000 2.932 65 T HA 0.016 4.366 4.350 0.000 0.000 0.312 65 T C 0.292 175.000 174.700 0.013 0.000 1.071 65 T CA -0.610 61.500 62.100 0.016 0.000 1.128 65 T CB 0.327 69.204 68.868 0.015 0.000 0.984 65 T HN 0.608 nan 8.240 nan 0.000 0.549 66 D N 1.437 121.845 120.400 0.013 0.000 2.425 66 D HA 0.140 4.781 4.640 0.000 0.000 0.274 66 D C 1.452 177.761 176.300 0.015 0.000 1.242 66 D CA -0.847 53.158 54.000 0.010 0.000 1.060 66 D CB 0.457 41.259 40.800 0.002 0.000 1.112 66 D HN 0.678 nan 8.370 nan 0.000 0.561 67 K N -1.161 119.247 120.400 0.014 0.000 2.280 67 K HA -0.134 4.186 4.320 0.000 0.000 0.202 67 K C 0.051 176.665 176.600 0.023 0.000 1.047 67 K CA 1.233 57.533 56.287 0.021 0.000 0.942 67 K CB -0.222 32.288 32.500 0.017 0.000 0.739 67 K HN 0.238 nan 8.250 nan 0.000 0.457 68 D N 0.547 120.952 120.400 0.009 0.000 2.342 68 D HA 0.082 4.722 4.640 0.000 0.000 0.221 68 D C 0.650 176.967 176.300 0.028 0.000 1.101 68 D CA 0.668 54.670 54.000 0.003 0.000 0.837 68 D CB 0.750 41.521 40.800 -0.048 0.000 0.938 68 D HN 0.501 nan 8.370 nan 0.000 0.508 69 G N 1.848 110.676 108.800 0.046 0.000 2.160 69 G HA2 -0.334 3.626 3.960 0.000 0.000 0.251 69 G HA3 -0.334 3.626 3.960 0.000 0.000 0.251 69 G C 0.289 175.270 174.900 0.135 0.000 1.008 69 G CA 0.055 45.209 45.100 0.089 0.000 0.724 69 G HN 0.302 nan 8.290 nan 0.000 0.514 70 R N -1.099 119.421 120.500 0.034 0.000 2.873 70 R HA 0.814 5.154 4.340 0.000 0.000 0.264 70 R C -0.145 176.180 176.300 0.042 0.000 1.026 70 R CA -0.987 55.130 56.100 0.028 0.000 1.002 70 R CB 1.565 31.814 30.300 -0.085 0.000 1.174 70 R HN 0.163 nan 8.270 nan 0.000 0.488 71 I N 2.197 122.809 120.570 0.070 0.000 2.583 71 I HA 0.160 4.330 4.170 0.000 0.000 0.276 71 I C 0.537 176.702 176.117 0.079 0.000 1.089 71 I CA -0.330 61.003 61.300 0.055 0.000 1.103 71 I CB 1.642 39.667 38.000 0.043 0.000 1.209 71 I HN 0.538 nan 8.210 nan 0.000 0.484 72 K N 3.573 124.006 120.400 0.056 0.000 2.148 72 K HA 0.063 4.383 4.320 0.000 0.000 0.204 72 K C 0.855 177.516 176.600 0.101 0.000 1.050 72 K CA 0.935 57.260 56.287 0.064 0.000 0.942 72 K CB 0.193 32.702 32.500 0.016 0.000 0.724 72 K HN 0.578 nan 8.250 nan 0.000 0.446 73 A N 1.127 123.998 122.820 0.084 0.000 2.943 73 A HA 0.247 4.567 4.320 0.000 0.000 0.327 73 A C 0.135 177.773 177.584 0.090 0.000 1.141 73 A CA -0.449 51.651 52.037 0.104 0.000 0.773 73 A CB 0.474 19.522 19.000 0.081 0.000 1.143 73 A HN 0.138 nan 8.150 nan 0.000 0.463 74 L N 1.331 122.619 121.223 0.108 0.000 2.446 74 L HA 0.222 4.562 4.340 0.000 0.000 0.219 74 L C 0.761 177.672 176.870 0.070 0.000 1.116 74 L CA 0.512 55.391 54.840 0.064 0.000 0.844 74 L CB -0.148 41.940 42.059 0.049 0.000 0.970 74 L HN 0.750 nan 8.230 nan 0.000 0.457 75 W N 4.027 125.311 121.300 -0.026 0.000 2.345 75 W HA 0.266 4.926 4.660 0.000 0.000 0.308 75 W C -1.986 174.519 176.519 -0.024 0.000 1.273 75 W CA -1.812 55.508 57.345 -0.042 0.000 1.243 75 W CB 0.542 29.968 29.460 -0.057 0.000 1.260 75 W HN 0.063 nan 8.180 nan 0.000 0.509 76 P HA -0.040 nan 4.420 nan 0.000 0.272 76 P C -0.622 176.592 177.300 -0.143 0.000 1.254 76 P CA 0.460 63.374 63.100 -0.310 0.000 0.795 76 P CB 0.722 32.181 31.700 -0.403 0.000 1.022 77 E N 0.344 120.512 120.200 -0.052 0.000 2.222 77 E HA 0.023 4.373 4.350 0.000 0.000 0.312 77 E C 0.385 177.012 176.600 0.044 0.000 1.263 77 E CA 0.033 56.452 56.400 0.033 0.000 1.356 77 E CB -0.325 29.387 29.700 0.020 0.000 1.180 77 E HN 0.393 nan 8.360 nan 0.000 0.494 78 Q N -0.985 118.879 119.800 0.107 0.000 2.462 78 Q HA 0.365 4.705 4.340 0.000 0.000 0.285 78 Q C -0.823 175.378 176.000 0.334 0.000 1.035 78 Q CA -0.976 54.912 55.803 0.141 0.000 0.799 78 Q CB 1.039 29.803 28.738 0.045 0.000 1.452 78 Q HN -0.135 nan 8.270 nan 0.000 0.404 79 T N 1.609 116.303 114.554 0.232 0.000 2.853 79 T HA 0.403 4.753 4.350 0.000 0.000 0.298 79 T C 0.017 174.903 174.700 0.310 0.000 0.978 79 T CA 0.301 62.528 62.100 0.211 0.000 1.152 79 T CB 0.533 69.468 68.868 0.112 0.000 0.914 79 T HN 0.603 nan 8.240 nan 0.000 0.539 80 A N 3.643 126.552 122.820 0.148 0.000 2.340 80 A HA 0.640 4.960 4.320 0.000 0.000 0.268 80 A C 0.738 178.307 177.584 -0.025 0.000 1.100 80 A CA -0.697 51.309 52.037 -0.051 0.000 0.803 80 A CB 0.289 18.693 19.000 -0.993 0.000 1.043 80 A HN 0.874 nan 8.150 nan 0.000 0.488 81 T N -0.825 113.776 114.554 0.079 0.000 2.876 81 T HA 0.618 4.969 4.350 0.000 0.000 0.289 81 T C 0.104 174.847 174.700 0.071 0.000 1.014 81 T CA -0.022 62.119 62.100 0.069 0.000 0.986 81 T CB 0.868 69.799 68.868 0.106 0.000 1.021 81 T HN 1.154 nan 8.240 nan 0.000 0.458 82 T N 0.397 114.952 114.554 0.000 0.000 2.906 82 T HA 0.537 4.887 4.350 0.000 0.000 0.320 82 T C 0.916 175.601 174.700 -0.025 0.000 1.088 82 T CA 0.259 62.335 62.100 -0.040 0.000 1.120 82 T CB 0.054 68.906 68.868 -0.027 0.000 1.000 82 T HN 1.883 nan 8.240 nan 0.000 0.550 83 G N 1.304 110.010 108.800 -0.157 0.000 2.350 83 G HA2 0.318 4.278 3.960 0.000 0.000 0.282 83 G HA3 0.318 4.278 3.960 0.000 0.000 0.282 83 G C -2.067 172.693 174.900 -0.232 0.000 1.314 83 G CA -0.872 44.137 45.100 -0.151 0.000 0.915 83 G HN 0.782 nan 8.290 nan 0.000 0.499 84 D N 0.035 120.269 120.400 -0.276 0.000 2.175 84 D HA 0.727 5.367 4.640 0.000 0.000 0.248 84 D C -0.670 175.265 176.300 -0.608 0.000 1.047 84 D CA 0.429 54.289 54.000 -0.234 0.000 0.883 84 D CB 1.278 42.014 40.800 -0.107 0.000 1.180 84 D HN 0.323 nan 8.370 nan 0.000 0.438 85 Y N -0.030 120.072 120.300 -0.331 0.000 2.669 85 Y HA 0.546 5.096 4.550 0.000 0.000 0.335 85 Y C 0.095 175.774 175.900 -0.368 0.000 1.116 85 Y CA -1.126 56.769 58.100 -0.341 0.000 1.081 85 Y CB 1.954 40.031 38.460 -0.639 0.000 1.297 85 Y HN 0.134 nan 8.280 nan 0.000 0.484 86 R N 1.104 121.592 120.500 -0.020 0.000 2.535 86 R HA 0.701 5.041 4.340 0.000 0.000 0.274 86 R C -2.302 174.003 176.300 0.008 0.000 1.090 86 R CA -0.736 55.319 56.100 -0.075 0.000 0.930 86 R CB 1.692 31.733 30.300 -0.431 0.000 1.223 86 R HN 0.588 nan 8.270 nan 0.000 0.441 87 V N 0.978 120.939 119.914 0.079 0.000 2.581 87 V HA 0.778 4.898 4.120 0.000 0.000 0.303 87 V C -0.749 175.193 176.094 -0.254 0.000 1.041 87 V CA -0.713 61.516 62.300 -0.118 0.000 0.907 87 V CB 1.918 33.617 31.823 -0.206 0.000 0.994 87 V HN 0.420 nan 8.190 nan 0.000 0.442 88 V N 4.512 124.222 119.914 -0.341 0.000 2.407 88 V HA 0.485 4.605 4.120 0.000 0.000 0.291 88 V C -0.750 175.154 176.094 -0.317 0.000 1.018 88 V CA -0.210 61.940 62.300 -0.251 0.000 0.842 88 V CB 1.262 32.982 31.823 -0.172 0.000 0.996 88 V HN 0.777 nan 8.190 nan 0.000 0.426 89 F N 4.417 124.288 119.950 -0.132 0.000 2.421 89 F HA 0.414 4.941 4.527 0.000 0.000 0.358 89 F C 1.164 176.890 175.800 -0.123 0.000 1.115 89 F CA -0.682 57.232 58.000 -0.144 0.000 1.160 89 F CB 1.042 39.920 39.000 -0.203 0.000 1.123 89 F HN 0.257 nan 8.300 nan 0.000 0.508 90 K N 2.915 123.342 120.400 0.046 0.000 2.480 90 K HA 0.060 4.380 4.320 0.000 0.000 0.241 90 K C 1.204 177.837 176.600 0.054 0.000 1.261 90 K CA 0.084 56.391 56.287 0.033 0.000 1.193 90 K CB -0.520 31.986 32.500 0.010 0.000 1.598 90 K HN 0.711 nan 8.250 nan 0.000 0.278 91 T N -3.409 111.180 114.554 0.058 0.000 3.043 91 T HA -0.042 4.308 4.350 0.000 0.000 0.263 91 T C 1.949 176.758 174.700 0.183 0.000 1.094 91 T CA 0.777 62.910 62.100 0.055 0.000 1.127 91 T CB 0.108 68.977 68.868 0.002 0.000 0.905 91 T HN 0.358 nan 8.240 nan 0.000 0.490 92 G N 1.852 110.760 108.800 0.179 0.000 2.418 92 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 92 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 92 G C 1.342 176.342 174.900 0.166 0.000 1.158 92 G CA 0.869 46.089 45.100 0.200 0.000 0.771 92 G HN 0.448 nan 8.290 nan 0.000 0.545 93 D N -0.497 119.971 120.400 0.113 0.000 2.144 93 D HA -0.111 4.529 4.640 0.000 0.000 0.200 93 D C 1.928 178.278 176.300 0.085 0.000 0.978 93 D CA 0.759 54.809 54.000 0.083 0.000 0.833 93 D CB -0.291 40.544 40.800 0.060 0.000 0.961 93 D HN 0.400 nan 8.370 nan 0.000 0.470 94 Y N 0.810 121.079 120.300 -0.052 0.000 2.128 94 Y HA -0.251 4.299 4.550 -0.000 0.000 0.284 94 Y C 2.084 177.908 175.900 -0.126 0.000 1.154 94 Y CA 1.544 59.558 58.100 -0.145 0.000 1.149 94 Y CB -0.744 37.538 38.460 -0.297 0.000 0.976 94 Y HN -0.121 nan 8.280 nan 0.000 0.505 95 F N 0.320 120.227 119.950 -0.073 0.000 2.186 95 F HA -0.118 4.409 4.527 0.000 0.000 0.299 95 F C 2.573 178.297 175.800 -0.126 0.000 1.090 95 F CA 1.421 59.324 58.000 -0.163 0.000 1.307 95 F CB -0.313 38.682 39.000 -0.008 0.000 1.019 95 F HN -0.074 nan 8.300 nan 0.000 0.489 96 K N 0.929 121.403 120.400 0.124 0.000 2.113 96 K HA -0.217 4.103 4.320 0.000 0.000 0.208 96 K C 1.730 178.336 176.600 0.010 0.000 1.047 96 K CA 1.435 57.758 56.287 0.061 0.000 0.928 96 K CB -0.061 32.471 32.500 0.053 0.000 0.716 96 K HN 0.191 nan 8.250 nan 0.000 0.446 97 K N 0.052 120.431 120.400 -0.035 0.000 2.362 97 K HA -0.140 4.180 4.320 0.000 0.000 0.200 97 K C 1.301 177.859 176.600 -0.070 0.000 1.046 97 K CA 1.004 57.256 56.287 -0.057 0.000 0.952 97 K CB 0.099 32.548 32.500 -0.084 0.000 0.753 97 K HN 0.272 nan 8.250 nan 0.000 0.466 98 Q N 0.325 120.077 119.800 -0.079 0.000 2.188 98 Q HA 0.134 4.474 4.340 0.000 0.000 0.212 98 Q C -0.613 175.389 176.000 0.003 0.000 0.846 98 Q CA -0.275 55.497 55.803 -0.050 0.000 0.989 98 Q CB 0.578 29.272 28.738 -0.073 0.000 1.114 98 Q HN 0.226 nan 8.270 nan 0.000 0.488 99 N N 0.444 119.150 118.700 0.009 0.000 2.747 99 N HA -0.181 4.559 4.740 0.000 0.000 0.249 99 N C -0.999 174.529 175.510 0.029 0.000 1.107 99 N CA 0.908 53.969 53.050 0.018 0.000 0.707 99 N CB -1.369 37.126 38.487 0.013 0.000 1.054 99 N HN 0.305 nan 8.380 nan 0.000 0.555 100 L N 0.524 121.776 121.223 0.048 0.000 2.346 100 L HA 0.411 4.751 4.340 0.000 0.000 0.274 100 L C 0.752 177.625 176.870 0.005 0.000 1.007 100 L CA -0.675 54.181 54.840 0.026 0.000 0.818 100 L CB 1.946 44.023 42.059 0.029 0.000 1.284 100 L HN -0.043 nan 8.230 nan 0.000 0.424 101 E N 0.744 120.922 120.200 -0.037 0.000 2.280 101 E HA 0.521 4.871 4.350 0.000 0.000 0.264 101 E C -0.892 175.547 176.600 -0.269 0.000 1.064 101 E CA -0.397 55.968 56.400 -0.058 0.000 0.900 101 E CB 2.063 31.778 29.700 0.024 0.000 1.123 101 E HN 0.421 nan 8.360 nan 0.000 0.418 102 S N 0.529 116.060 115.700 -0.282 0.000 2.546 102 S HA 0.216 4.686 4.470 0.000 0.000 0.274 102 S C -0.456 173.891 174.600 -0.421 0.000 1.121 102 S CA -0.656 57.247 58.200 -0.496 0.000 0.887 102 S CB 0.743 63.867 63.200 -0.126 0.000 1.094 102 S HN 0.553 nan 8.310 nan 0.000 0.474 103 F N 3.408 122.817 119.950 -0.901 0.000 2.407 103 F HA 0.400 4.927 4.527 0.000 0.000 0.299 103 F C -0.270 175.082 175.800 -0.746 0.000 1.097 103 F CA 0.087 57.608 58.000 -0.799 0.000 1.422 103 F CB 0.008 38.400 39.000 -1.014 0.000 1.067 103 F HN 0.502 nan 8.300 nan 0.000 0.539 104 F N 2.051 121.964 119.950 -0.062 0.000 2.402 104 F HA 0.358 4.885 4.527 0.000 0.000 0.355 104 F C -1.282 174.492 175.800 -0.043 0.000 1.123 104 F CA -2.418 55.530 58.000 -0.087 0.000 1.021 104 F CB 0.463 39.486 39.000 0.038 0.000 1.160 104 F HN -0.262 nan 8.300 nan 0.000 0.451 105 P HA -0.119 nan 4.420 nan 0.000 0.217 105 P C -0.435 176.912 177.300 0.078 0.000 1.150 105 P CA 1.391 64.521 63.100 0.050 0.000 0.832 105 P CB 0.454 32.156 31.700 0.004 0.000 0.787 106 E N -1.191 119.055 120.200 0.076 0.000 2.423 106 E HA 0.581 4.931 4.350 0.000 0.000 0.280 106 E C -1.234 175.370 176.600 0.008 0.000 1.030 106 E CA -0.997 55.428 56.400 0.043 0.000 0.812 106 E CB 1.088 30.793 29.700 0.008 0.000 1.313 106 E HN -0.143 nan 8.360 nan 0.000 0.456 107 I N 1.913 122.454 120.570 -0.048 0.000 2.437 107 I HA 0.327 4.497 4.170 0.000 0.000 0.279 107 I C -2.383 173.719 176.117 -0.025 0.000 1.028 107 I CA -2.141 59.055 61.300 -0.174 0.000 1.142 107 I CB 1.789 39.463 38.000 -0.544 0.000 1.266 107 I HN 0.287 nan 8.210 nan 0.000 0.461 108 P HA 0.291 nan 4.420 nan 0.000 0.288 108 P C -0.849 176.477 177.300 0.044 0.000 1.267 108 P CA -0.395 62.688 63.100 -0.027 0.000 0.815 108 P CB 2.389 34.036 31.700 -0.088 0.000 0.989 109 V N 3.018 122.988 119.914 0.094 0.000 2.482 109 V HA 0.294 4.414 4.120 0.000 0.000 0.295 109 V C 0.180 176.425 176.094 0.253 0.000 1.026 109 V CA -0.529 61.886 62.300 0.192 0.000 0.856 109 V CB 1.511 33.496 31.823 0.269 0.000 1.001 109 V HN 0.560 nan 8.190 nan 0.000 0.424 110 E N 4.631 124.961 120.200 0.217 0.000 2.197 110 E HA 0.712 5.062 4.350 0.000 0.000 0.281 110 E C -1.298 175.514 176.600 0.353 0.000 0.995 110 E CA -0.453 56.069 56.400 0.204 0.000 0.808 110 E CB 1.311 31.096 29.700 0.142 0.000 1.093 110 E HN 0.595 nan 8.360 nan 0.000 0.394 111 F N 0.919 120.989 119.950 0.201 0.000 2.685 111 F HA 0.489 5.016 4.527 0.000 0.000 0.315 111 F C -1.259 174.695 175.800 0.257 0.000 1.126 111 F CA -1.291 56.833 58.000 0.207 0.000 0.950 111 F CB 1.027 40.127 39.000 0.166 0.000 1.360 111 F HN 0.373 nan 8.300 nan 0.000 0.469 112 H N 1.256 120.513 119.070 0.312 0.000 2.466 112 H HA 0.662 5.218 4.556 0.000 0.000 0.338 112 H C -1.329 174.139 175.328 0.234 0.000 1.091 112 H CA -0.792 55.367 56.048 0.186 0.000 1.207 112 H CB 1.387 31.238 29.762 0.148 0.000 1.466 112 H HN 0.721 nan 8.280 nan 0.000 0.493 113 I N 5.296 125.614 120.570 -0.420 0.000 2.330 113 I HA 0.118 4.288 4.170 0.000 0.000 0.286 113 I C 0.104 175.939 176.117 -0.470 0.000 1.025 113 I CA -0.541 60.491 61.300 -0.447 0.000 1.197 113 I CB 0.958 38.614 38.000 -0.572 0.000 1.358 113 I HN 0.726 nan 8.210 nan 0.000 0.467 114 N N 5.611 124.249 118.700 -0.103 0.000 2.205 114 N HA 0.078 4.818 4.740 0.000 0.000 0.201 114 N C -0.311 175.254 175.510 0.091 0.000 1.128 114 N CA -0.193 52.884 53.050 0.045 0.000 0.867 114 N CB 0.506 39.175 38.487 0.303 0.000 0.996 114 N HN 0.436 nan 8.380 nan 0.000 0.503 115 K N 0.502 120.978 120.400 0.127 0.000 2.656 115 K HA 0.173 4.493 4.320 0.000 0.000 0.253 115 K C 0.084 176.755 176.600 0.117 0.000 1.002 115 K CA -0.490 55.862 56.287 0.109 0.000 0.880 115 K CB 2.515 35.083 32.500 0.113 0.000 1.232 115 K HN -0.085 nan 8.250 nan 0.000 0.456 116 V N -0.827 119.089 119.914 0.003 0.000 3.573 116 V HA -0.071 4.049 4.120 0.000 0.000 0.270 116 V C 0.935 177.008 176.094 -0.034 0.000 1.221 116 V CA 0.823 63.081 62.300 -0.069 0.000 1.163 116 V CB -0.752 30.976 31.823 -0.158 0.000 0.847 116 V HN 0.753 nan 8.190 nan 0.000 0.468 117 N N 0.365 119.068 118.700 0.006 0.000 2.268 117 N HA 0.121 4.861 4.740 0.000 0.000 0.204 117 N C 0.105 175.615 175.510 0.001 0.000 1.124 117 N CA -0.050 52.998 53.050 -0.003 0.000 0.838 117 N CB 0.245 38.731 38.487 -0.002 0.000 0.994 117 N HN 0.750 nan 8.380 nan 0.000 0.489 118 E N -0.527 119.684 120.200 0.018 0.000 2.359 118 E HA 0.199 4.549 4.350 0.000 0.000 0.266 118 E C -1.454 175.118 176.600 -0.045 0.000 0.920 118 E CA -0.845 55.522 56.400 -0.056 0.000 0.788 118 E CB 1.609 31.196 29.700 -0.188 0.000 1.279 118 E HN 0.207 nan 8.360 nan 0.000 0.438 119 H N 0.301 119.257 119.070 -0.190 0.000 2.487 119 H HA 0.288 4.844 4.556 0.000 0.000 0.333 119 H C -1.541 173.623 175.328 -0.274 0.000 1.114 119 H CA -0.082 55.892 56.048 -0.123 0.000 1.310 119 H CB 0.420 30.106 29.762 -0.126 0.000 1.462 119 H HN 0.324 nan 8.280 nan 0.000 0.516 120 Y N 3.153 123.051 120.300 -0.671 0.000 2.331 120 Y HA 0.255 4.805 4.550 0.000 0.000 0.334 120 Y C -0.480 175.146 175.900 -0.456 0.000 0.960 120 Y CA -0.723 57.130 58.100 -0.412 0.000 1.130 120 Y CB 1.103 39.377 38.460 -0.311 0.000 1.164 120 Y HN 0.712 nan 8.280 nan 0.000 0.458 121 H N 2.137 121.090 119.070 -0.195 0.000 2.547 121 H HA 0.714 5.270 4.556 0.000 0.000 0.342 121 H C -1.695 173.548 175.328 -0.142 0.000 1.048 121 H CA -1.015 54.979 56.048 -0.091 0.000 1.204 121 H CB 1.237 31.040 29.762 0.068 0.000 1.493 121 H HN 0.415 nan 8.280 nan 0.000 0.511 122 V N 8.666 128.277 119.914 -0.505 0.000 2.284 122 V HA 0.326 4.446 4.120 0.000 0.000 0.274 122 V C -2.377 173.387 176.094 -0.551 0.000 1.023 122 V CA -1.562 60.449 62.300 -0.482 0.000 0.808 122 V CB 0.833 32.451 31.823 -0.341 0.000 1.035 122 V HN 0.745 nan 8.190 nan 0.000 0.445 123 P HA 0.496 nan 4.420 nan 0.000 0.279 123 P C -1.028 175.900 177.300 -0.618 0.000 1.252 123 P CA -0.608 62.095 63.100 -0.662 0.000 0.811 123 P CB 1.282 32.582 31.700 -0.667 0.000 1.035 124 L N 2.322 123.205 121.223 -0.566 0.000 2.406 124 L HA 0.414 4.754 4.340 0.000 0.000 0.272 124 L C -1.505 175.145 176.870 -0.367 0.000 0.980 124 L CA -0.343 54.148 54.840 -0.580 0.000 0.831 124 L CB 0.965 42.373 42.059 -1.084 0.000 1.253 124 L HN 0.166 nan 8.230 nan 0.000 0.406 125 L N 5.943 127.065 121.223 -0.169 0.000 2.255 125 L HA 0.453 4.793 4.340 0.000 0.000 0.289 125 L C -0.718 176.144 176.870 -0.013 0.000 1.046 125 L CA -0.543 54.259 54.840 -0.063 0.000 0.816 125 L CB 1.307 43.391 42.059 0.040 0.000 1.197 125 L HN 0.511 nan 8.230 nan 0.000 0.427 126 L N 3.192 124.403 121.223 -0.020 0.000 2.322 126 L HA 0.622 4.962 4.340 0.000 0.000 0.281 126 L C -0.260 176.759 176.870 0.249 0.000 1.014 126 L CA 0.460 55.353 54.840 0.089 0.000 0.815 126 L CB 1.858 43.903 42.059 -0.023 0.000 1.247 126 L HN 0.515 nan 8.230 nan 0.000 0.421 127 S N 2.224 118.123 115.700 0.332 0.000 2.627 127 S HA 0.369 4.839 4.470 0.000 0.000 0.283 127 S C 0.374 175.133 174.600 0.264 0.000 1.127 127 S CA -0.610 57.779 58.200 0.315 0.000 0.863 127 S CB 2.000 65.336 63.200 0.227 0.000 1.121 127 S HN 0.710 nan 8.310 nan 0.000 0.479 128 Q N -0.229 119.534 119.800 -0.062 0.000 2.124 128 Q HA -0.094 4.247 4.340 0.000 0.000 0.202 128 Q C -0.029 175.760 176.000 -0.351 0.000 0.977 128 Q CA 1.683 57.188 55.803 -0.496 0.000 0.850 128 Q CB -0.098 28.313 28.738 -0.545 0.000 0.901 128 Q HN 0.684 nan 8.270 nan 0.000 0.429 129 Y N -1.183 119.187 120.300 0.116 0.000 2.716 129 Y HA 0.471 5.021 4.550 0.000 0.000 0.260 129 Y C 0.344 176.465 175.900 0.368 0.000 1.141 129 Y CA -0.330 57.862 58.100 0.153 0.000 1.168 129 Y CB 1.470 39.893 38.460 -0.061 0.000 1.189 129 Y HN -0.044 nan 8.280 nan 0.000 0.549 130 G N -0.102 109.066 108.800 0.615 0.000 2.616 130 G HA2 0.485 4.445 3.960 0.000 0.000 0.294 130 G HA3 0.485 4.445 3.960 0.000 0.000 0.294 130 G C -2.019 173.066 174.900 0.309 0.000 1.489 130 G CA -0.783 44.567 45.100 0.418 0.000 0.836 130 G HN 0.041 nan 8.290 nan 0.000 0.527 131 Y N -1.558 118.753 120.300 0.019 0.000 2.689 131 Y HA 0.856 5.406 4.550 0.000 0.000 0.333 131 Y C -0.607 175.254 175.900 -0.065 0.000 1.208 131 Y CA -1.462 56.597 58.100 -0.069 0.000 1.055 131 Y CB 1.155 39.490 38.460 -0.209 0.000 1.304 131 Y HN 0.660 nan 8.280 nan 0.000 0.455 132 S N 0.577 116.385 115.700 0.180 0.000 2.549 132 S HA 0.790 5.260 4.470 0.000 0.000 0.280 132 S C -1.200 173.502 174.600 0.170 0.000 1.109 132 S CA -0.647 57.633 58.200 0.134 0.000 0.905 132 S CB 2.080 65.350 63.200 0.117 0.000 1.081 132 S HN 0.915 nan 8.310 nan 0.000 0.477 133 T N 1.417 116.077 114.554 0.177 0.000 2.843 133 T HA 0.815 5.165 4.350 0.000 0.000 0.302 133 T C -2.140 172.659 174.700 0.166 0.000 1.232 133 T CA -0.517 61.597 62.100 0.024 0.000 1.009 133 T CB 1.067 69.926 68.868 -0.015 0.000 1.254 133 T HN 0.765 nan 8.240 nan 0.000 0.504 134 Y N -0.525 119.763 120.300 -0.020 0.000 2.852 134 Y HA 0.601 5.151 4.550 0.000 0.000 0.350 134 Y C -0.946 174.940 175.900 -0.024 0.000 1.272 134 Y CA -1.469 56.629 58.100 -0.003 0.000 1.086 134 Y CB 0.678 39.138 38.460 0.001 0.000 1.408 134 Y HN 0.713 nan 8.280 nan 0.000 0.447 135 R N 1.694 122.316 120.500 0.202 0.000 2.210 135 R HA 0.583 4.924 4.340 0.000 0.000 0.338 135 R C 0.331 176.771 176.300 0.232 0.000 1.062 135 R CA 0.150 56.308 56.100 0.096 0.000 0.902 135 R CB 0.309 30.668 30.300 0.099 0.000 1.050 135 R HN 1.019 nan 8.270 nan 0.000 0.461 136 G N 1.776 110.652 108.800 0.126 0.000 2.553 136 G HA2 0.328 4.288 3.960 0.000 0.000 0.278 136 G HA3 0.328 4.288 3.960 0.000 0.000 0.278 136 G C -0.833 174.219 174.900 0.252 0.000 1.349 136 G CA -0.479 44.811 45.100 0.317 0.000 1.037 136 G HN 0.620 nan 8.290 nan 0.000 0.508 137 S N 0.000 115.856 115.700 0.261 0.000 2.498 137 S HA 0.000 4.470 4.470 0.000 0.000 0.327 137 S CA 0.000 58.293 58.200 0.154 0.000 1.107 137 S CB 0.000 63.277 63.200 0.129 0.000 0.593 137 S HN 0.000 nan 8.310 nan 0.000 0.517