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 3cyn_1_B DATA FIRST_RESID 37 DATA SEQUENCE NLYFQSMINS FYAFEVKDAK GRTVSLEKYK GKVSLVVNVA SDCQLTDRNY DATA SEQUENCE LGLKELHKEF GPSHFSVLAF PCNQFGESEP RPSKEVESFA RKNYGVTFPI DATA SEQUENCE FHKIKILGSE GEPAFRFLVD SSKKEPRWNF WKYLVNPEGQ VVKFWRPEEP DATA SEQUENCE IEVIRPDIAA LVRQVIIKKK EDL 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 37 N HA 0.000 nan 4.740 nan 0.000 0.220 37 N C 0.000 175.554 175.510 0.074 0.000 1.280 37 N CA 0.000 53.082 53.050 0.053 0.000 0.885 37 N CB 0.000 38.521 38.487 0.057 0.000 1.341 38 L N 0.494 121.760 121.223 0.072 0.000 2.137 38 L HA -0.092 4.248 4.340 -0.000 0.000 0.213 38 L C 1.992 178.910 176.870 0.080 0.000 1.085 38 L CA 2.506 57.385 54.840 0.065 0.000 0.760 38 L CB -0.593 41.503 42.059 0.062 0.000 0.893 38 L HN 0.876 nan 8.230 nan 0.000 0.434 39 Y N -0.855 119.446 120.300 0.002 0.000 2.333 39 Y HA -0.172 4.378 4.550 -0.000 0.000 0.290 39 Y C 1.781 177.682 175.900 0.002 0.000 1.144 39 Y CA 1.946 60.047 58.100 0.001 0.000 1.228 39 Y CB -0.130 38.329 38.460 -0.000 0.000 0.985 39 Y HN 0.109 nan 8.280 nan 0.000 0.542 40 F N -0.087 119.914 119.950 0.085 0.000 2.879 40 F HA 0.404 4.931 4.527 -0.000 0.000 0.354 40 F C 0.787 176.595 175.800 0.013 0.000 1.291 40 F CA -0.255 57.764 58.000 0.032 0.000 1.238 40 F CB -0.689 38.361 39.000 0.083 0.000 1.005 40 F HN 0.189 nan 8.300 nan 0.000 0.508 41 Q N -0.420 119.377 119.800 -0.005 0.000 2.185 41 Q HA 0.136 4.476 4.340 -0.000 0.000 0.234 41 Q C 0.948 176.943 176.000 -0.009 0.000 0.819 41 Q CA 0.805 56.608 55.803 0.000 0.000 0.961 41 Q CB 0.834 29.575 28.738 0.006 0.000 1.140 41 Q HN 0.527 nan 8.270 nan 0.000 0.492 42 S N -0.513 115.164 115.700 -0.038 0.000 2.526 42 S HA 0.336 4.806 4.470 -0.000 0.000 0.245 42 S C 1.012 175.581 174.600 -0.052 0.000 1.103 42 S CA -0.359 57.817 58.200 -0.040 0.000 1.095 42 S CB 0.082 63.244 63.200 -0.063 0.000 0.826 42 S HN 0.156 nan 8.310 nan 0.000 0.468 43 M N 0.804 120.385 119.600 -0.031 0.000 2.257 43 M HA 0.243 4.723 4.480 -0.000 0.000 0.260 43 M C -0.175 176.097 176.300 -0.047 0.000 1.102 43 M CA 1.132 56.403 55.300 -0.048 0.000 1.169 43 M CB 0.024 32.609 32.600 -0.025 0.000 1.323 43 M HN 0.318 nan 8.290 nan 0.000 0.447 44 I N 0.919 121.498 120.570 0.014 0.000 2.362 44 I HA 0.215 4.385 4.170 -0.000 0.000 0.289 44 I C 0.683 176.890 176.117 0.151 0.000 0.994 44 I CA -0.194 61.102 61.300 -0.005 0.000 1.158 44 I CB 0.119 38.116 38.000 -0.005 0.000 1.315 44 I HN 0.237 nan 8.210 nan 0.000 0.451 45 N N 3.349 122.089 118.700 0.067 0.000 2.205 45 N HA 0.147 4.887 4.740 -0.000 0.000 0.201 45 N C 0.545 176.155 175.510 0.166 0.000 1.128 45 N CA 0.157 53.302 53.050 0.158 0.000 0.867 45 N CB 0.685 39.212 38.487 0.065 0.000 0.996 45 N HN 0.527 nan 8.380 nan 0.000 0.503 46 S N -1.451 114.167 115.700 -0.137 0.000 2.548 46 S HA 0.481 4.951 4.470 -0.000 0.000 0.276 46 S C -0.035 174.112 174.600 -0.754 0.000 1.129 46 S CA -0.488 57.541 58.200 -0.285 0.000 0.931 46 S CB 0.582 63.705 63.200 -0.127 0.000 1.068 46 S HN 0.310 nan 8.310 nan 0.000 0.480 47 F N 4.455 123.876 119.950 -0.881 0.000 2.234 47 F HA 0.059 4.585 4.527 -0.000 0.000 0.299 47 F C 0.884 176.600 175.800 -0.139 0.000 1.087 47 F CA 1.527 59.158 58.000 -0.615 0.000 1.340 47 F CB -0.138 38.623 39.000 -0.398 0.000 1.031 47 F HN 0.769 nan 8.300 nan 0.000 0.500 48 Y N -0.063 120.186 120.300 -0.085 0.000 2.583 48 Y HA 0.226 4.776 4.550 -0.000 0.000 0.293 48 Y C 2.319 178.126 175.900 -0.155 0.000 1.157 48 Y CA 0.015 58.062 58.100 -0.090 0.000 1.315 48 Y CB -1.567 36.928 38.460 0.059 0.000 1.021 48 Y HN 0.161 nan 8.280 nan 0.000 0.536 49 A N -0.635 122.096 122.820 -0.148 0.000 2.119 49 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 49 A C 0.492 177.849 177.584 -0.379 0.000 1.153 49 A CA 0.191 52.050 52.037 -0.297 0.000 0.692 49 A CB -0.838 17.881 19.000 -0.468 0.000 0.799 49 A HN 0.177 nan 8.150 nan 0.000 0.458 50 F N 0.691 120.475 119.950 -0.277 0.000 2.371 50 F HA 0.359 4.886 4.527 -0.000 0.000 0.329 50 F C 0.719 176.413 175.800 -0.177 0.000 1.107 50 F CA -0.415 57.434 58.000 -0.252 0.000 1.137 50 F CB 0.771 39.556 39.000 -0.358 0.000 1.214 50 F HN 0.130 nan 8.300 nan 0.000 0.536 51 E N 1.447 121.689 120.200 0.070 0.000 2.216 51 E HA 0.554 4.904 4.350 -0.000 0.000 0.279 51 E C -0.951 175.684 176.600 0.059 0.000 0.997 51 E CA -0.774 55.656 56.400 0.049 0.000 0.817 51 E CB 1.974 31.693 29.700 0.032 0.000 1.096 51 E HN 0.437 nan 8.360 nan 0.000 0.393 52 V N -0.828 119.124 119.914 0.064 0.000 3.141 52 V HA 0.525 4.645 4.120 -0.000 0.000 0.312 52 V C -0.729 175.454 176.094 0.148 0.000 1.157 52 V CA -1.256 61.099 62.300 0.092 0.000 1.041 52 V CB 1.842 33.722 31.823 0.096 0.000 1.071 52 V HN 0.488 nan 8.190 nan 0.000 0.441 53 K N 1.881 122.385 120.400 0.174 0.000 2.172 53 K HA 0.401 4.721 4.320 -0.000 0.000 0.276 53 K C -0.613 176.201 176.600 0.356 0.000 1.013 53 K CA -0.464 55.934 56.287 0.184 0.000 0.913 53 K CB 1.010 33.526 32.500 0.027 0.000 1.055 53 K HN 1.014 nan 8.250 nan 0.000 0.461 54 D N 1.321 121.913 120.400 0.321 0.000 2.414 54 D HA 0.057 4.697 4.640 -0.000 0.000 0.251 54 D C 0.854 177.306 176.300 0.254 0.000 1.252 54 D CA -0.421 53.761 54.000 0.304 0.000 0.999 54 D CB 0.513 41.419 40.800 0.176 0.000 1.093 54 D HN 0.398 nan 8.370 nan 0.000 0.515 55 A N -0.193 122.701 122.820 0.123 0.000 2.019 55 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 55 A C 1.812 179.451 177.584 0.091 0.000 1.164 55 A CA 1.240 53.319 52.037 0.069 0.000 0.644 55 A CB -0.623 18.371 19.000 -0.010 0.000 0.805 55 A HN 0.571 nan 8.150 nan 0.000 0.449 56 K N -1.609 118.854 120.400 0.104 0.000 2.444 56 K HA 0.229 4.549 4.320 -0.000 0.000 0.193 56 K C 1.007 177.691 176.600 0.141 0.000 1.024 56 K CA 0.464 56.810 56.287 0.098 0.000 1.077 56 K CB 0.046 32.582 32.500 0.060 0.000 0.833 56 K HN 0.635 nan 8.250 nan 0.000 0.517 57 G N 2.026 110.956 108.800 0.218 0.000 2.175 57 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 57 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 57 G C -0.184 174.769 174.900 0.089 0.000 0.982 57 G CA -0.282 44.917 45.100 0.165 0.000 0.641 57 G HN 0.252 nan 8.290 nan 0.000 0.527 58 R N 0.760 121.320 120.500 0.100 0.000 2.410 58 R HA 0.504 4.844 4.340 -0.000 0.000 0.288 58 R C 0.214 176.568 176.300 0.091 0.000 1.051 58 R CA -0.081 56.065 56.100 0.077 0.000 1.021 58 R CB 0.674 31.016 30.300 0.070 0.000 1.032 58 R HN 0.125 nan 8.270 nan 0.000 0.481 59 T N 2.427 117.021 114.554 0.067 0.000 2.870 59 T HA 0.186 4.536 4.350 -0.000 0.000 0.300 59 T C -0.169 174.583 174.700 0.087 0.000 0.989 59 T CA -0.060 62.082 62.100 0.071 0.000 1.139 59 T CB 0.574 69.467 68.868 0.042 0.000 0.920 59 T HN 0.141 nan 8.240 nan 0.000 0.537 60 V N 2.938 122.924 119.914 0.120 0.000 2.656 60 V HA 0.492 4.612 4.120 -0.000 0.000 0.307 60 V C 0.087 176.246 176.094 0.109 0.000 1.051 60 V CA -0.918 61.465 62.300 0.138 0.000 0.893 60 V CB 2.269 34.245 31.823 0.256 0.000 0.999 60 V HN 0.869 nan 8.190 nan 0.000 0.426 61 S N 3.411 119.153 115.700 0.069 0.000 2.499 61 S HA 0.470 4.940 4.470 -0.000 0.000 0.279 61 S C 0.790 175.429 174.600 0.064 0.000 1.219 61 S CA -0.596 57.627 58.200 0.039 0.000 1.062 61 S CB 0.672 63.872 63.200 -0.001 0.000 0.978 61 S HN 0.621 nan 8.310 nan 0.000 0.489 62 L N 4.286 125.557 121.223 0.080 0.000 2.610 62 L HA 0.087 4.427 4.340 -0.000 0.000 0.232 62 L C 2.119 179.060 176.870 0.119 0.000 1.149 62 L CA 0.463 55.422 54.840 0.198 0.000 0.872 62 L CB -0.322 41.790 42.059 0.089 0.000 0.992 62 L HN 0.747 nan 8.230 nan 0.000 0.447 63 E N 1.101 121.309 120.200 0.013 0.000 2.209 63 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 63 E C 1.968 178.477 176.600 -0.152 0.000 0.993 63 E CA 1.251 57.629 56.400 -0.037 0.000 0.819 63 E CB 0.053 29.731 29.700 -0.038 0.000 0.745 63 E HN 0.573 nan 8.360 nan 0.000 0.477 64 K N -0.130 120.122 120.400 -0.247 0.000 2.360 64 K HA -0.163 4.157 4.320 -0.000 0.000 0.201 64 K C 1.001 177.254 176.600 -0.579 0.000 1.046 64 K CA 1.318 57.359 56.287 -0.409 0.000 0.945 64 K CB -0.202 32.010 32.500 -0.481 0.000 0.750 64 K HN 0.147 nan 8.250 nan 0.000 0.464 65 Y N 1.509 121.646 120.300 -0.272 0.000 2.466 65 Y HA 0.235 4.785 4.550 -0.000 0.000 0.272 65 Y C 0.030 175.425 175.900 -0.841 0.000 1.169 65 Y CA -0.526 57.288 58.100 -0.477 0.000 1.285 65 Y CB 0.051 38.246 38.460 -0.442 0.000 1.078 65 Y HN -0.132 nan 8.280 nan 0.000 0.523 66 K N 0.445 120.506 120.400 -0.566 0.000 2.511 66 K HA 0.154 4.474 4.320 -0.000 0.000 0.280 66 K C 1.214 177.772 176.600 -0.071 0.000 1.008 66 K CA 1.182 57.315 56.287 -0.257 0.000 1.050 66 K CB 0.004 32.484 32.500 -0.032 0.000 0.889 66 K HN 0.502 nan 8.250 nan 0.000 0.484 67 G N 2.315 111.166 108.800 0.085 0.000 2.176 67 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.253 67 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.253 67 G C -0.178 174.821 174.900 0.165 0.000 0.979 67 G CA 0.097 45.272 45.100 0.124 0.000 0.641 67 G HN 0.528 nan 8.290 nan 0.000 0.530 68 K N -0.080 120.413 120.400 0.156 0.000 2.166 68 K HA 0.669 4.989 4.320 -0.000 0.000 0.245 68 K C 0.102 176.896 176.600 0.323 0.000 0.967 68 K CA -0.899 55.525 56.287 0.229 0.000 0.863 68 K CB 2.620 35.235 32.500 0.192 0.000 1.107 68 K HN 0.015 nan 8.250 nan 0.000 0.436 69 V N 1.788 121.904 119.914 0.337 0.000 2.530 69 V HA 0.162 4.282 4.120 -0.000 0.000 0.282 69 V C -0.247 176.035 176.094 0.313 0.000 1.048 69 V CA -0.180 62.338 62.300 0.364 0.000 0.997 69 V CB 1.256 33.307 31.823 0.380 0.000 0.987 69 V HN 0.688 nan 8.190 nan 0.000 0.477 70 S N 4.593 120.457 115.700 0.274 0.000 2.532 70 S HA 0.605 5.075 4.470 -0.000 0.000 0.299 70 S C -0.789 173.877 174.600 0.111 0.000 1.105 70 S CA -0.471 57.781 58.200 0.087 0.000 1.018 70 S CB 1.617 64.945 63.200 0.214 0.000 1.021 70 S HN 0.565 nan 8.310 nan 0.000 0.483 71 L N 4.910 126.146 121.223 0.021 0.000 2.255 71 L HA 0.537 4.876 4.340 -0.000 0.000 0.289 71 L C -0.993 175.903 176.870 0.042 0.000 1.046 71 L CA -0.248 54.668 54.840 0.127 0.000 0.816 71 L CB 0.624 42.812 42.059 0.214 0.000 1.197 71 L HN 0.438 nan 8.230 nan 0.000 0.427 72 V N 5.877 125.838 119.914 0.077 0.000 2.439 72 V HA 0.600 4.720 4.120 -0.000 0.000 0.282 72 V C -0.223 176.028 176.094 0.261 0.000 1.039 72 V CA -0.592 61.767 62.300 0.098 0.000 0.913 72 V CB 1.519 33.213 31.823 -0.214 0.000 0.983 72 V HN 0.483 nan 8.190 nan 0.000 0.460 73 V N 4.601 124.725 119.914 0.351 0.000 2.686 73 V HA 0.418 4.538 4.120 -0.000 0.000 0.306 73 V C -0.394 175.976 176.094 0.461 0.000 1.065 73 V CA -1.044 61.487 62.300 0.384 0.000 0.894 73 V CB 2.316 34.266 31.823 0.212 0.000 1.004 73 V HN 0.993 nan 8.190 nan 0.000 0.424 74 N N 4.309 123.268 118.700 0.431 0.000 2.430 74 N HA 0.380 5.120 4.740 -0.000 0.000 0.265 74 N C -0.402 174.970 175.510 -0.230 0.000 1.100 74 N CA -0.224 52.911 53.050 0.143 0.000 0.961 74 N CB 2.063 40.523 38.487 -0.043 0.000 1.075 74 N HN 0.617 nan 8.380 nan 0.000 0.478 75 V N -0.975 118.790 119.914 -0.250 0.000 3.096 75 V HA 1.032 5.152 4.120 -0.000 0.000 0.319 75 V C -0.133 175.694 176.094 -0.446 0.000 1.103 75 V CA -1.083 60.869 62.300 -0.580 0.000 1.016 75 V CB 1.078 32.857 31.823 -0.075 0.000 1.090 75 V HN 1.038 nan 8.190 nan 0.000 0.449 76 A N 1.061 123.657 122.820 -0.374 0.000 2.589 76 A HA 0.703 5.023 4.320 -0.000 0.000 0.296 76 A C 0.106 177.789 177.584 0.165 0.000 1.062 76 A CA 0.116 52.087 52.037 -0.110 0.000 0.686 76 A CB 1.421 20.288 19.000 -0.222 0.000 1.282 76 A HN 1.027 nan 8.150 nan 0.000 0.404 77 S N -0.026 115.660 115.700 -0.023 0.000 2.503 77 S HA 0.078 4.548 4.470 -0.000 0.000 0.217 77 S C 0.282 174.795 174.600 -0.145 0.000 0.999 77 S CA 0.993 59.026 58.200 -0.279 0.000 0.914 77 S CB 0.097 62.714 63.200 -0.971 0.000 0.782 77 S HN 0.739 nan 8.310 nan 0.000 0.520 78 D N 1.106 121.483 120.400 -0.039 0.000 2.795 78 D HA 0.341 4.981 4.640 -0.000 0.000 0.335 78 D C -1.177 175.185 176.300 0.104 0.000 1.262 78 D CA -0.356 53.657 54.000 0.021 0.000 0.885 78 D CB 0.410 41.194 40.800 -0.026 0.000 1.047 78 D HN 0.203 nan 8.370 nan 0.000 0.500 79 C N 1.753 121.167 119.300 0.191 0.000 2.985 79 C HA 0.365 4.825 4.460 -0.000 0.000 0.314 79 C C 1.574 176.741 174.990 0.294 0.000 1.215 79 C CA -0.540 58.640 59.018 0.270 0.000 1.414 79 C CB 1.375 29.286 27.740 0.285 0.000 1.842 79 C HN 0.573 nan 8.230 nan 0.000 0.477 80 Q N 1.625 121.606 119.800 0.302 0.000 2.197 80 Q HA -0.145 4.195 4.340 -0.000 0.000 0.207 80 Q C 1.156 177.276 176.000 0.200 0.000 0.984 80 Q CA 1.992 57.931 55.803 0.226 0.000 0.869 80 Q CB -0.010 28.845 28.738 0.196 0.000 0.906 80 Q HN 0.898 nan 8.270 nan 0.000 0.426 81 L N -0.116 121.260 121.223 0.255 0.000 2.591 81 L HA -0.009 4.331 4.340 -0.000 0.000 0.228 81 L C 2.011 178.822 176.870 -0.100 0.000 1.133 81 L CA 0.214 55.115 54.840 0.102 0.000 0.880 81 L CB -0.122 42.059 42.059 0.204 0.000 1.033 81 L HN 0.221 nan 8.230 nan 0.000 0.450 82 T N -0.301 114.348 114.554 0.157 0.000 2.622 82 T HA -0.264 4.086 4.350 -0.000 0.000 0.266 82 T C 1.483 176.264 174.700 0.134 0.000 1.047 82 T CA 2.153 64.406 62.100 0.253 0.000 1.159 82 T CB -0.127 69.026 68.868 0.477 0.000 0.863 82 T HN 0.383 nan 8.240 nan 0.000 0.422 83 D N 0.802 121.311 120.400 0.183 0.000 2.084 83 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 83 D C 2.384 178.691 176.300 0.012 0.000 0.990 83 D CA 1.233 55.350 54.000 0.194 0.000 0.826 83 D CB -0.104 40.843 40.800 0.245 0.000 0.971 83 D HN 0.475 nan 8.370 nan 0.000 0.453 84 R N 0.170 120.644 120.500 -0.045 0.000 2.120 84 R HA -0.068 4.271 4.340 -0.000 0.000 0.234 84 R C 1.820 178.000 176.300 -0.201 0.000 1.123 84 R CA 1.312 57.356 56.100 -0.093 0.000 0.975 84 R CB -0.562 29.691 30.300 -0.078 0.000 0.866 84 R HN 0.203 nan 8.270 nan 0.000 0.446 85 N N 0.290 118.751 118.700 -0.398 0.000 2.135 85 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 85 N C 1.702 176.974 175.510 -0.396 0.000 1.027 85 N CA 1.313 54.025 53.050 -0.563 0.000 0.849 85 N CB -0.308 37.368 38.487 -1.352 0.000 1.002 85 N HN 0.251 nan 8.380 nan 0.000 0.425 86 Y N 1.865 121.949 120.300 -0.359 0.000 2.165 86 Y HA -0.107 4.443 4.550 0.000 0.000 0.286 86 Y C 2.467 178.224 175.900 -0.238 0.000 1.155 86 Y CA 0.916 58.806 58.100 -0.351 0.000 1.164 86 Y CB -0.284 37.578 38.460 -0.997 0.000 0.978 86 Y HN 0.014 nan 8.280 nan 0.000 0.513 87 L N -1.239 119.928 121.223 -0.094 0.000 2.017 87 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 87 L C 2.688 179.581 176.870 0.039 0.000 1.073 87 L CA 1.381 56.245 54.840 0.040 0.000 0.745 87 L CB -1.108 40.990 42.059 0.065 0.000 0.894 87 L HN 0.316 nan 8.230 nan 0.000 0.432 88 G N -0.065 108.718 108.800 -0.029 0.000 2.402 88 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 88 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 88 G C 1.623 176.526 174.900 0.005 0.000 1.162 88 G CA 0.477 45.555 45.100 -0.037 0.000 0.777 88 G HN 0.215 nan 8.290 nan 0.000 0.539 89 L N 0.134 121.357 121.223 -0.000 0.000 2.093 89 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 89 L C 2.775 179.796 176.870 0.252 0.000 1.085 89 L CA 1.397 56.251 54.840 0.024 0.000 0.755 89 L CB -0.311 41.657 42.059 -0.153 0.000 0.904 89 L HN 0.209 nan 8.230 nan 0.000 0.435 90 K N 0.010 120.635 120.400 0.374 0.000 2.063 90 K HA -0.208 4.111 4.320 -0.000 0.000 0.208 90 K C 2.056 178.831 176.600 0.292 0.000 1.048 90 K CA 1.348 57.888 56.287 0.422 0.000 0.928 90 K CB 0.132 32.810 32.500 0.298 0.000 0.713 90 K HN 0.185 nan 8.250 nan 0.000 0.442 91 E N 0.786 121.091 120.200 0.175 0.000 2.072 91 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 91 E C 2.124 178.774 176.600 0.084 0.000 0.982 91 E CA 0.809 57.265 56.400 0.093 0.000 0.803 91 E CB -0.148 29.574 29.700 0.036 0.000 0.755 91 E HN 0.360 nan 8.360 nan 0.000 0.453 92 L N 0.187 121.494 121.223 0.139 0.000 2.017 92 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 92 L C 2.639 179.729 176.870 0.367 0.000 1.073 92 L CA 1.382 56.341 54.840 0.198 0.000 0.745 92 L CB -0.544 41.637 42.059 0.203 0.000 0.894 92 L HN 0.189 nan 8.230 nan 0.000 0.432 93 H N 0.672 119.983 119.070 0.402 0.000 2.321 93 H HA -0.164 4.392 4.556 -0.000 0.000 0.300 93 H C 2.209 177.731 175.328 0.324 0.000 1.087 93 H CA 1.787 58.139 56.048 0.506 0.000 1.319 93 H CB 0.113 30.155 29.762 0.468 0.000 1.379 93 H HN 0.109 nan 8.280 nan 0.000 0.501 94 K N -0.135 120.350 120.400 0.141 0.000 2.097 94 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 94 K C 2.275 178.820 176.600 -0.091 0.000 1.049 94 K CA 1.441 57.724 56.287 -0.006 0.000 0.933 94 K CB 0.022 32.541 32.500 0.030 0.000 0.717 94 K HN 0.458 nan 8.250 nan 0.000 0.442 95 E N -0.180 119.916 120.200 -0.174 0.000 2.072 95 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 95 E C 1.196 177.459 176.600 -0.562 0.000 0.982 95 E CA 1.099 57.219 56.400 -0.466 0.000 0.803 95 E CB 0.129 29.361 29.700 -0.781 0.000 0.755 95 E HN 0.284 nan 8.360 nan 0.000 0.453 96 F N -0.335 119.574 119.950 -0.068 0.000 2.717 96 F HA 0.314 4.841 4.527 -0.000 0.000 0.297 96 F C 1.295 177.191 175.800 0.160 0.000 1.113 96 F CA -0.126 57.834 58.000 -0.066 0.000 1.319 96 F CB 0.678 39.392 39.000 -0.478 0.000 1.097 96 F HN -0.007 nan 8.300 nan 0.000 0.595 97 G N 0.571 109.567 108.800 0.328 0.000 2.537 97 G HA2 0.341 4.301 3.960 -0.000 0.000 0.297 97 G HA3 0.341 4.301 3.960 -0.000 0.000 0.297 97 G C -1.663 173.255 174.900 0.029 0.000 1.310 97 G CA -0.758 44.466 45.100 0.206 0.000 1.027 97 G HN -0.082 nan 8.290 nan 0.000 0.505 98 P HA 0.118 nan 4.420 nan 0.000 0.245 98 P C 1.497 178.845 177.300 0.080 0.000 1.199 98 P CA 0.362 63.500 63.100 0.063 0.000 0.807 98 P CB 0.765 32.501 31.700 0.059 0.000 1.002 99 S N -0.221 115.460 115.700 -0.030 0.000 2.368 99 S HA -0.086 4.384 4.470 -0.000 0.000 0.224 99 S C 1.450 175.883 174.600 -0.278 0.000 1.029 99 S CA 0.991 59.046 58.200 -0.241 0.000 0.988 99 S CB -0.664 62.226 63.200 -0.517 0.000 0.838 99 S HN 0.394 nan 8.310 nan 0.000 0.462 100 H N -1.974 117.216 119.070 0.201 0.000 2.893 100 H HA 0.414 4.970 4.556 -0.000 0.000 0.270 100 H C -0.678 174.845 175.328 0.326 0.000 1.095 100 H CA -0.129 56.051 56.048 0.220 0.000 1.186 100 H CB 0.523 30.400 29.762 0.192 0.000 1.562 100 H HN 0.354 nan 8.280 nan 0.000 0.536 101 F N 0.927 121.028 119.950 0.253 0.000 2.608 101 F HA 0.518 5.045 4.527 -0.000 0.000 0.309 101 F C -1.303 174.675 175.800 0.297 0.000 1.103 101 F CA -0.723 57.429 58.000 0.252 0.000 0.954 101 F CB 2.111 41.267 39.000 0.259 0.000 1.267 101 F HN -0.223 nan 8.300 nan 0.000 0.444 102 S N 3.318 118.607 115.700 -0.685 0.000 2.569 102 S HA 0.797 5.267 4.470 -0.000 0.000 0.280 102 S C -1.858 172.179 174.600 -0.937 0.000 1.111 102 S CA -0.574 57.292 58.200 -0.556 0.000 0.887 102 S CB 1.743 64.869 63.200 -0.123 0.000 1.095 102 S HN 0.553 nan 8.310 nan 0.000 0.476 103 V N 4.507 124.033 119.914 -0.646 0.000 2.432 103 V HA 0.446 4.566 4.120 -0.000 0.000 0.275 103 V C -0.487 175.384 176.094 -0.373 0.000 1.043 103 V CA -0.353 61.598 62.300 -0.581 0.000 0.925 103 V CB 0.949 32.187 31.823 -0.975 0.000 0.985 103 V HN 0.689 nan 8.190 nan 0.000 0.466 104 L N 5.212 126.338 121.223 -0.162 0.000 2.295 104 L HA 0.693 5.033 4.340 -0.000 0.000 0.281 104 L C 0.253 177.223 176.870 0.167 0.000 1.018 104 L CA -0.414 54.486 54.840 0.099 0.000 0.841 104 L CB 1.411 43.609 42.059 0.232 0.000 1.218 104 L HN 0.692 nan 8.230 nan 0.000 0.424 105 A N 3.883 126.774 122.820 0.119 0.000 2.260 105 A HA 0.745 5.065 4.320 -0.000 0.000 0.314 105 A C -0.958 176.672 177.584 0.076 0.000 1.257 105 A CA -0.203 51.932 52.037 0.165 0.000 0.871 105 A CB 0.131 19.294 19.000 0.271 0.000 1.166 105 A HN 0.536 nan 8.150 nan 0.000 0.522 106 F N 4.063 124.217 119.950 0.340 0.000 2.382 106 F HA 0.384 4.911 4.527 -0.000 0.000 0.361 106 F C -2.223 173.659 175.800 0.137 0.000 1.109 106 F CA -2.183 55.994 58.000 0.295 0.000 1.031 106 F CB 1.857 41.052 39.000 0.325 0.000 1.234 106 F HN 0.357 nan 8.300 nan 0.000 0.445 107 P HA 0.107 nan 4.420 nan 0.000 0.269 107 P C -0.786 176.549 177.300 0.059 0.000 1.215 107 P CA -0.235 62.923 63.100 0.097 0.000 0.780 107 P CB 0.925 32.669 31.700 0.073 0.000 0.898 108 C N 3.039 122.326 119.300 -0.022 0.000 2.931 108 C HA 0.379 4.839 4.460 -0.000 0.000 0.370 108 C C 0.587 175.521 174.990 -0.094 0.000 1.071 108 C CA -0.360 58.624 59.018 -0.056 0.000 1.266 108 C CB 0.436 28.143 27.740 -0.055 0.000 1.691 108 C HN 0.598 nan 8.230 nan 0.000 0.511 109 N N 1.865 120.486 118.700 -0.132 0.000 2.251 109 N HA 0.177 4.917 4.740 -0.000 0.000 0.217 109 N C 1.054 176.422 175.510 -0.237 0.000 1.124 109 N CA 0.296 53.255 53.050 -0.151 0.000 0.843 109 N CB 0.197 38.618 38.487 -0.109 0.000 1.024 109 N HN 0.830 nan 8.380 nan 0.000 0.501 110 Q N -0.862 118.692 119.800 -0.411 0.000 2.360 110 Q HA 0.168 4.508 4.340 -0.000 0.000 0.202 110 Q C -0.764 174.718 176.000 -0.864 0.000 0.915 110 Q CA 0.328 55.741 55.803 -0.650 0.000 0.943 110 Q CB 0.382 28.630 28.738 -0.816 0.000 1.064 110 Q HN 0.268 nan 8.270 nan 0.000 0.511 111 F N 0.048 119.831 119.950 -0.279 0.000 2.443 111 F HA 0.390 4.917 4.527 -0.000 0.000 0.369 111 F C 0.871 176.294 175.800 -0.628 0.000 1.090 111 F CA -0.823 56.913 58.000 -0.439 0.000 1.129 111 F CB 1.332 39.909 39.000 -0.704 0.000 1.367 111 F HN 0.025 nan 8.300 nan 0.000 0.465 112 G N 1.445 110.225 108.800 -0.033 0.000 2.203 112 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.263 112 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.263 112 G C 0.298 175.202 174.900 0.007 0.000 1.012 112 G CA 0.306 45.480 45.100 0.123 0.000 0.749 112 G HN 0.775 nan 8.290 nan 0.000 0.512 113 E N -1.547 118.612 120.200 -0.067 0.000 2.228 113 E HA -0.216 4.134 4.350 -0.000 0.000 0.213 113 E C 1.042 177.602 176.600 -0.067 0.000 1.282 113 E CA 0.545 56.903 56.400 -0.070 0.000 0.707 113 E CB -1.455 28.226 29.700 -0.031 0.000 1.150 113 E HN 0.540 nan 8.360 nan 0.000 0.362 114 S N 0.028 115.661 115.700 -0.113 0.000 2.556 114 S HA 0.040 4.510 4.470 -0.000 0.000 0.216 114 S C 0.590 175.132 174.600 -0.097 0.000 0.970 114 S CA 0.034 58.178 58.200 -0.094 0.000 0.912 114 S CB 0.279 63.385 63.200 -0.157 0.000 0.790 114 S HN 0.315 nan 8.310 nan 0.000 0.504 115 E N 1.734 121.873 120.200 -0.102 0.000 3.898 115 E HA 0.233 4.583 4.350 -0.000 0.000 0.219 115 E C -2.085 174.464 176.600 -0.085 0.000 1.207 115 E CA -1.781 54.559 56.400 -0.099 0.000 1.240 115 E CB 0.719 30.364 29.700 -0.090 0.000 1.239 115 E HN 0.043 nan 8.360 nan 0.000 0.422 116 P HA -0.033 nan 4.420 nan 0.000 0.225 116 P C 0.008 177.276 177.300 -0.055 0.000 1.156 116 P CA 0.270 63.336 63.100 -0.058 0.000 0.787 116 P CB 0.379 32.052 31.700 -0.045 0.000 0.802 117 R N 0.704 121.163 120.500 -0.068 0.000 2.615 117 R HA 0.360 4.700 4.340 -0.000 0.000 0.270 117 R C -2.141 174.125 176.300 -0.058 0.000 1.081 117 R CA -2.770 53.296 56.100 -0.057 0.000 1.154 117 R CB -1.671 28.591 30.300 -0.062 0.000 1.063 117 R HN 0.082 nan 8.270 nan 0.000 0.519 118 P HA 0.074 nan 4.420 nan 0.000 0.268 118 P C 0.393 177.638 177.300 -0.093 0.000 1.208 118 P CA 0.119 63.183 63.100 -0.061 0.000 0.777 118 P CB 0.494 32.174 31.700 -0.033 0.000 0.875 119 S N 1.177 116.769 115.700 -0.179 0.000 2.374 119 S HA -0.229 4.241 4.470 -0.000 0.000 0.227 119 S C 1.692 176.224 174.600 -0.113 0.000 1.037 119 S CA 1.496 59.553 58.200 -0.238 0.000 1.024 119 S CB -0.472 62.364 63.200 -0.607 0.000 0.861 119 S HN 0.555 nan 8.310 nan 0.000 0.456 120 K N 0.916 121.272 120.400 -0.073 0.000 2.097 120 K HA -0.099 4.220 4.320 -0.000 0.000 0.206 120 K C 1.994 178.588 176.600 -0.009 0.000 1.049 120 K CA 1.295 57.566 56.287 -0.027 0.000 0.933 120 K CB -0.060 32.435 32.500 -0.009 0.000 0.717 120 K HN 0.392 nan 8.250 nan 0.000 0.442 121 E N -0.063 120.132 120.200 -0.009 0.000 2.106 121 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 121 E C 1.932 178.560 176.600 0.047 0.000 0.984 121 E CA 1.062 57.472 56.400 0.017 0.000 0.806 121 E CB 0.143 29.848 29.700 0.008 0.000 0.750 121 E HN 0.093 nan 8.360 nan 0.000 0.458 122 V N 1.524 121.448 119.914 0.016 0.000 2.295 122 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 122 V C 2.369 178.532 176.094 0.115 0.000 1.049 122 V CA 2.096 64.424 62.300 0.046 0.000 1.024 122 V CB -0.470 31.358 31.823 0.009 0.000 0.648 122 V HN 0.299 nan 8.190 nan 0.000 0.447 123 E N 0.638 120.870 120.200 0.053 0.000 2.077 123 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 123 E C 2.367 178.980 176.600 0.022 0.000 0.989 123 E CA 1.719 58.137 56.400 0.029 0.000 0.800 123 E CB -0.145 29.546 29.700 -0.015 0.000 0.746 123 E HN 0.727 nan 8.360 nan 0.000 0.452 124 S N -0.107 115.611 115.700 0.030 0.000 2.383 124 S HA -0.175 4.295 4.470 -0.000 0.000 0.227 124 S C 1.918 176.531 174.600 0.021 0.000 1.026 124 S CA 0.786 58.991 58.200 0.009 0.000 0.981 124 S CB -0.695 62.510 63.200 0.008 0.000 0.818 124 S HN 0.453 nan 8.310 nan 0.000 0.472 125 F N 3.138 123.047 119.950 -0.068 0.000 2.065 125 F HA -0.093 4.434 4.527 -0.000 0.000 0.298 125 F C 2.532 178.258 175.800 -0.123 0.000 1.112 125 F CA 1.537 59.488 58.000 -0.081 0.000 1.212 125 F CB -0.983 37.986 39.000 -0.052 0.000 0.975 125 F HN 0.310 nan 8.300 nan 0.000 0.476 126 A N 0.981 123.798 122.820 -0.005 0.000 1.877 126 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 126 A C 2.353 179.811 177.584 -0.210 0.000 1.186 126 A CA 1.686 53.594 52.037 -0.215 0.000 0.620 126 A CB -0.684 18.258 19.000 -0.097 0.000 0.822 126 A HN 0.450 nan 8.150 nan 0.000 0.443 127 R N -0.487 119.918 120.500 -0.159 0.000 2.066 127 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 127 R C 2.388 178.583 176.300 -0.175 0.000 1.131 127 R CA 1.519 57.529 56.100 -0.149 0.000 0.955 127 R CB -0.634 29.600 30.300 -0.110 0.000 0.851 127 R HN 0.483 nan 8.270 nan 0.000 0.432 128 K N 1.183 121.460 120.400 -0.205 0.000 2.025 128 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 128 K C 1.566 177.965 176.600 -0.335 0.000 1.049 128 K CA 1.750 57.903 56.287 -0.223 0.000 0.933 128 K CB -0.368 32.018 32.500 -0.189 0.000 0.714 128 K HN 0.455 nan 8.250 nan 0.000 0.438 129 N N -1.710 116.662 118.700 -0.546 0.000 2.415 129 N HA 0.094 4.834 4.740 -0.000 0.000 0.176 129 N C 0.959 175.895 175.510 -0.956 0.000 1.042 129 N CA 1.041 53.600 53.050 -0.818 0.000 0.902 129 N CB 0.197 37.952 38.487 -1.221 0.000 0.986 129 N HN 0.352 nan 8.380 nan 0.000 0.447 130 Y N -1.156 118.960 120.300 -0.306 0.000 2.432 130 Y HA 0.344 4.894 4.550 0.000 0.000 0.252 130 Y C 1.449 177.274 175.900 -0.125 0.000 1.097 130 Y CA -0.169 57.823 58.100 -0.180 0.000 1.250 130 Y CB 0.617 38.987 38.460 -0.150 0.000 1.245 130 Y HN -0.058 nan 8.280 nan 0.000 0.522 131 G N 1.625 110.390 108.800 -0.058 0.000 2.249 131 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.273 131 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.273 131 G C 0.169 175.044 174.900 -0.043 0.000 1.036 131 G CA 0.309 45.377 45.100 -0.053 0.000 0.824 131 G HN 0.420 nan 8.290 nan 0.000 0.504 132 V N -1.988 117.863 119.914 -0.104 0.000 2.775 132 V HA 0.773 4.893 4.120 -0.000 0.000 0.299 132 V C 1.199 177.115 176.094 -0.296 0.000 1.062 132 V CA 0.789 62.932 62.300 -0.262 0.000 1.063 132 V CB 1.354 32.772 31.823 -0.675 0.000 0.994 132 V HN 0.948 nan 8.190 nan 0.000 0.483 133 T N 0.313 114.748 114.554 -0.198 0.000 3.040 133 T HA 0.329 4.679 4.350 -0.000 0.000 0.266 133 T C 0.267 174.911 174.700 -0.094 0.000 1.005 133 T CA -0.107 61.945 62.100 -0.080 0.000 0.906 133 T CB -0.608 68.315 68.868 0.092 0.000 1.082 133 T HN 0.801 nan 8.240 nan 0.000 0.531 134 F N 1.834 121.681 119.950 -0.171 0.000 2.410 134 F HA 0.677 5.204 4.527 -0.000 0.000 0.334 134 F C -2.488 173.180 175.800 -0.219 0.000 1.134 134 F CA -2.989 54.787 58.000 -0.373 0.000 1.227 134 F CB -0.379 38.212 39.000 -0.681 0.000 1.194 134 F HN -0.212 nan 8.300 nan 0.000 0.571 135 P HA 0.102 nan 4.420 nan 0.000 0.267 135 P C -0.586 176.536 177.300 -0.297 0.000 1.205 135 P CA 0.026 62.949 63.100 -0.294 0.000 0.765 135 P CB 0.847 32.211 31.700 -0.559 0.000 0.828 136 I N 4.232 124.606 120.570 -0.326 0.000 2.354 136 I HA 0.290 4.460 4.170 -0.000 0.000 0.286 136 I C 0.609 176.538 176.117 -0.314 0.000 1.007 136 I CA -0.651 60.547 61.300 -0.171 0.000 1.167 136 I CB -0.288 37.715 38.000 0.005 0.000 1.320 136 I HN 0.181 nan 8.210 nan 0.000 0.458 137 F N 3.826 123.679 119.950 -0.161 0.000 2.348 137 F HA 0.301 4.828 4.527 -0.000 0.000 0.308 137 F C 1.509 177.330 175.800 0.036 0.000 1.175 137 F CA -0.256 57.674 58.000 -0.116 0.000 1.080 137 F CB 0.157 38.932 39.000 -0.375 0.000 1.341 137 F HN 0.380 nan 8.300 nan 0.000 0.518 138 H N 1.581 120.816 119.070 0.275 0.000 2.871 138 H HA 0.024 4.580 4.556 -0.000 0.000 0.355 138 H C 0.023 175.476 175.328 0.208 0.000 1.092 138 H CA 0.047 56.210 56.048 0.192 0.000 1.420 138 H CB 0.642 30.508 29.762 0.174 0.000 1.400 138 H HN 0.412 nan 8.280 nan 0.000 0.604 139 K N 3.894 124.334 120.400 0.067 0.000 2.489 139 K HA 0.087 4.407 4.320 -0.000 0.000 0.278 139 K C -0.021 176.763 176.600 0.307 0.000 1.000 139 K CA 0.051 56.426 56.287 0.147 0.000 1.012 139 K CB 0.145 32.637 32.500 -0.014 0.000 0.903 139 K HN 0.554 nan 8.250 nan 0.000 0.485 140 I N -0.415 120.264 120.570 0.181 0.000 3.145 140 I HA 0.470 4.640 4.170 -0.000 0.000 0.313 140 I C -1.011 175.094 176.117 -0.019 0.000 1.122 140 I CA -1.277 60.086 61.300 0.105 0.000 0.987 140 I CB 1.943 40.002 38.000 0.098 0.000 1.236 140 I HN 0.335 nan 8.210 nan 0.000 0.453 141 K N 2.004 122.367 120.400 -0.060 0.000 2.130 141 K HA 0.559 4.878 4.320 -0.000 0.000 0.268 141 K C -0.133 176.360 176.600 -0.178 0.000 0.983 141 K CA -0.495 55.715 56.287 -0.128 0.000 0.893 141 K CB 2.579 35.017 32.500 -0.103 0.000 1.066 141 K HN 0.615 nan 8.250 nan 0.000 0.450 142 I N 1.370 121.798 120.570 -0.236 0.000 3.673 142 I HA 0.035 4.205 4.170 -0.000 0.000 0.281 142 I C 0.321 176.333 176.117 -0.175 0.000 1.182 142 I CA 0.023 61.164 61.300 -0.265 0.000 1.391 142 I CB 0.426 38.188 38.000 -0.397 0.000 1.383 142 I HN 0.325 nan 8.210 nan 0.000 0.456 143 L N 1.093 122.199 121.223 -0.196 0.000 2.418 143 L HA 0.584 4.924 4.340 -0.000 0.000 0.265 143 L C 0.657 177.449 176.870 -0.130 0.000 1.143 143 L CA -0.087 54.660 54.840 -0.156 0.000 0.809 143 L CB 0.419 42.359 42.059 -0.199 0.000 1.124 143 L HN 0.373 nan 8.230 nan 0.000 0.456 144 G N 0.819 109.561 108.800 -0.097 0.000 2.660 144 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.247 144 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.247 144 G C 0.497 175.359 174.900 -0.063 0.000 1.328 144 G CA -0.076 44.978 45.100 -0.078 0.000 0.884 144 G HN 0.854 nan 8.290 nan 0.000 0.531 145 S N -1.841 113.829 115.700 -0.051 0.000 2.423 145 S HA 0.258 4.728 4.470 -0.000 0.000 0.231 145 S C 1.888 176.465 174.600 -0.039 0.000 1.014 145 S CA 2.294 60.470 58.200 -0.039 0.000 0.965 145 S CB -0.228 62.953 63.200 -0.031 0.000 0.785 145 S HN 2.117 nan 8.310 nan 0.000 0.495 146 E N 1.498 121.670 120.200 -0.047 0.000 2.394 146 E HA 0.474 4.824 4.350 -0.000 0.000 0.191 146 E C 0.653 177.220 176.600 -0.054 0.000 1.044 146 E CA 0.013 56.387 56.400 -0.044 0.000 0.939 146 E CB -0.729 28.946 29.700 -0.042 0.000 1.089 146 E HN 0.750 nan 8.360 nan 0.000 0.456 147 G N 0.779 109.541 108.800 -0.063 0.000 2.340 147 G HA2 0.280 4.240 3.960 -0.000 0.000 0.245 147 G HA3 0.280 4.240 3.960 -0.000 0.000 0.245 147 G C 0.134 174.993 174.900 -0.068 0.000 1.294 147 G CA -0.144 44.909 45.100 -0.078 0.000 0.896 147 G HN 0.368 nan 8.290 nan 0.000 0.522 148 E N 3.230 123.382 120.200 -0.080 0.000 2.498 148 E HA 0.075 4.425 4.350 -0.000 0.000 0.252 148 E C -1.223 175.304 176.600 -0.121 0.000 1.025 148 E CA -1.114 55.236 56.400 -0.084 0.000 0.938 148 E CB 0.915 30.561 29.700 -0.091 0.000 0.947 148 E HN 0.193 nan 8.360 nan 0.000 0.478 149 P HA -0.269 nan 4.420 nan 0.000 0.216 149 P C 0.717 177.643 177.300 -0.624 0.000 1.154 149 P CA 2.079 65.077 63.100 -0.171 0.000 0.865 149 P CB 0.102 31.833 31.700 0.051 0.000 0.789 150 A N -1.718 120.572 122.820 -0.884 0.000 1.908 150 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 150 A C 2.144 179.442 177.584 -0.477 0.000 1.181 150 A CA 1.474 52.758 52.037 -1.255 0.000 0.627 150 A CB -1.769 16.722 19.000 -0.848 0.000 0.818 150 A HN 0.156 nan 8.150 nan 0.000 0.445 151 F N -0.057 119.622 119.950 -0.451 0.000 2.293 151 F HA -0.067 4.460 4.527 -0.000 0.000 0.297 151 F C 2.416 178.023 175.800 -0.320 0.000 1.089 151 F CA 0.940 58.715 58.000 -0.377 0.000 1.377 151 F CB 0.122 38.885 39.000 -0.394 0.000 1.051 151 F HN 0.052 nan 8.300 nan 0.000 0.511 152 R N -0.339 120.131 120.500 -0.051 0.000 2.152 152 R HA -0.191 4.149 4.340 -0.000 0.000 0.232 152 R C 2.075 178.313 176.300 -0.104 0.000 1.117 152 R CA 1.068 57.126 56.100 -0.070 0.000 0.981 152 R CB -1.623 28.645 30.300 -0.053 0.000 0.870 152 R HN 0.377 nan 8.270 nan 0.000 0.451 153 F N 1.753 121.550 119.950 -0.256 0.000 2.126 153 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 153 F C 1.987 177.647 175.800 -0.234 0.000 1.096 153 F CA 1.401 59.301 58.000 -0.168 0.000 1.255 153 F CB -0.245 38.689 39.000 -0.110 0.000 0.997 153 F HN -0.122 nan 8.300 nan 0.000 0.479 154 L N -0.660 120.342 121.223 -0.367 0.000 2.046 154 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 154 L C 2.372 178.874 176.870 -0.614 0.000 1.077 154 L CA 1.147 55.575 54.840 -0.688 0.000 0.747 154 L CB -1.079 40.202 42.059 -1.296 0.000 0.896 154 L HN 0.046 nan 8.230 nan 0.000 0.432 155 V N -0.190 119.445 119.914 -0.465 0.000 2.307 155 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 155 V C 2.148 178.098 176.094 -0.239 0.000 1.045 155 V CA 1.897 64.028 62.300 -0.282 0.000 1.024 155 V CB -0.535 31.191 31.823 -0.162 0.000 0.651 155 V HN 0.427 nan 8.190 nan 0.000 0.449 156 D N 0.003 120.254 120.400 -0.248 0.000 2.117 156 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 156 D C 2.431 178.570 176.300 -0.268 0.000 0.987 156 D CA 1.610 55.479 54.000 -0.218 0.000 0.829 156 D CB -0.235 40.456 40.800 -0.183 0.000 0.961 156 D HN 0.369 nan 8.370 nan 0.000 0.460 157 S N 0.401 115.852 115.700 -0.414 0.000 2.355 157 S HA -0.125 4.345 4.470 -0.000 0.000 0.222 157 S C 2.136 176.602 174.600 -0.224 0.000 1.031 157 S CA 1.533 59.496 58.200 -0.394 0.000 0.993 157 S CB -0.156 62.691 63.200 -0.589 0.000 0.859 157 S HN 0.401 nan 8.310 nan 0.000 0.453 158 S N 0.419 116.005 115.700 -0.190 0.000 2.496 158 S HA 0.058 4.528 4.470 -0.000 0.000 0.224 158 S C 0.768 175.268 174.600 -0.166 0.000 0.996 158 S CA 0.493 58.628 58.200 -0.107 0.000 0.927 158 S CB -0.233 62.965 63.200 -0.003 0.000 0.774 158 S HN 0.213 nan 8.310 nan 0.000 0.524 159 K N 0.154 120.452 120.400 -0.170 0.000 3.160 159 K HA -0.085 4.235 4.320 -0.000 0.000 0.280 159 K C -0.767 175.712 176.600 -0.202 0.000 1.154 159 K CA 1.412 57.604 56.287 -0.157 0.000 0.822 159 K CB -2.386 30.046 32.500 -0.112 0.000 1.239 159 K HN 0.674 nan 8.250 nan 0.000 0.489 160 K N 0.659 120.909 120.400 -0.250 0.000 2.579 160 K HA 0.314 4.634 4.320 -0.000 0.000 0.250 160 K C -0.356 176.107 176.600 -0.227 0.000 0.952 160 K CA -0.517 55.589 56.287 -0.303 0.000 0.857 160 K CB 1.778 33.912 32.500 -0.609 0.000 1.123 160 K HN 0.446 nan 8.250 nan 0.000 0.433 161 E N 3.954 123.984 120.200 -0.283 0.000 2.259 161 E HA 0.233 4.583 4.350 -0.000 0.000 0.281 161 E C -2.229 173.981 176.600 -0.650 0.000 1.027 161 E CA -1.974 54.253 56.400 -0.288 0.000 0.838 161 E CB 0.874 30.462 29.700 -0.186 0.000 1.066 161 E HN 0.105 nan 8.360 nan 0.000 0.401 162 P HA -0.007 nan 4.420 nan 0.000 0.266 162 P C -0.217 176.614 177.300 -0.782 0.000 1.195 162 P CA 0.081 62.380 63.100 -1.335 0.000 0.768 162 P CB 0.578 31.862 31.700 -0.693 0.000 0.838 163 R N 1.132 121.180 120.500 -0.754 0.000 2.437 163 R HA 0.243 4.583 4.340 -0.000 0.000 0.257 163 R C -0.014 176.434 176.300 0.247 0.000 0.927 163 R CA 0.250 56.360 56.100 0.016 0.000 1.078 163 R CB 0.600 31.020 30.300 0.200 0.000 1.161 163 R HN 0.649 nan 8.270 nan 0.000 0.529 164 W N 0.493 121.474 121.300 -0.532 0.000 2.799 164 W HA 0.238 4.898 4.660 -0.000 0.000 0.416 164 W C -1.348 174.709 176.519 -0.769 0.000 1.108 164 W CA -0.644 56.413 57.345 -0.480 0.000 1.169 164 W CB 0.804 30.310 29.460 0.076 0.000 1.471 164 W HN -0.239 nan 8.180 nan 0.000 0.586 165 N N 1.657 119.834 118.700 -0.872 0.000 2.454 165 N HA 0.116 4.856 4.740 -0.000 0.000 0.254 165 N C -0.443 175.074 175.510 0.011 0.000 1.228 165 N CA 1.079 53.779 53.050 -0.583 0.000 0.900 165 N CB -0.038 38.050 38.487 -0.665 0.000 1.089 165 N HN 0.414 nan 8.380 nan 0.000 0.449 166 F N -2.522 117.468 119.950 0.067 0.000 2.937 166 F HA -0.183 4.344 4.527 -0.000 0.000 0.290 166 F C -0.213 175.687 175.800 0.166 0.000 0.802 166 F CA -0.173 57.891 58.000 0.107 0.000 1.336 166 F CB -2.227 36.796 39.000 0.038 0.000 1.438 166 F HN 0.474 nan 8.300 nan 0.000 0.469 167 W N 2.034 123.415 121.300 0.135 0.000 2.158 167 W HA 0.505 5.164 4.660 -0.000 0.000 0.339 167 W C 0.550 177.167 176.519 0.163 0.000 1.294 167 W CA -0.105 57.321 57.345 0.135 0.000 1.231 167 W CB 0.474 30.018 29.460 0.141 0.000 1.143 167 W HN -0.107 nan 8.180 nan 0.000 0.571 168 K N 2.512 123.023 120.400 0.185 0.000 2.427 168 K HA 0.495 4.815 4.320 -0.000 0.000 0.252 168 K C -1.733 174.853 176.600 -0.023 0.000 0.931 168 K CA -1.051 55.358 56.287 0.204 0.000 0.793 168 K CB 2.178 34.817 32.500 0.232 0.000 1.211 168 K HN 0.286 nan 8.250 nan 0.000 0.426 169 Y N 1.461 121.922 120.300 0.267 0.000 2.373 169 Y HA 0.353 4.903 4.550 -0.000 0.000 0.336 169 Y C -0.725 175.249 175.900 0.123 0.000 0.979 169 Y CA -1.123 57.052 58.100 0.126 0.000 1.080 169 Y CB 1.582 39.971 38.460 -0.119 0.000 1.190 169 Y HN 0.363 nan 8.280 nan 0.000 0.446 170 L N 4.496 125.874 121.223 0.257 0.000 2.275 170 L HA 0.677 5.017 4.340 -0.000 0.000 0.288 170 L C -1.057 175.878 176.870 0.107 0.000 1.046 170 L CA -0.429 54.556 54.840 0.241 0.000 0.805 170 L CB 0.822 43.061 42.059 0.300 0.000 1.193 170 L HN 0.464 nan 8.230 nan 0.000 0.426 171 V N 5.585 125.552 119.914 0.088 0.000 2.459 171 V HA 0.448 4.568 4.120 -0.000 0.000 0.295 171 V C -0.028 176.145 176.094 0.132 0.000 1.029 171 V CA -0.911 61.408 62.300 0.031 0.000 0.874 171 V CB 1.581 33.336 31.823 -0.114 0.000 0.985 171 V HN 0.947 nan 8.190 nan 0.000 0.438 172 N N 6.173 124.941 118.700 0.113 0.000 2.347 172 N HA 0.318 5.058 4.740 -0.000 0.000 0.253 172 N C -2.124 173.548 175.510 0.270 0.000 1.274 172 N CA -2.004 51.146 53.050 0.167 0.000 0.941 172 N CB 0.065 38.622 38.487 0.116 0.000 1.200 172 N HN 0.178 nan 8.380 nan 0.000 0.514 173 P HA -0.070 nan 4.420 nan 0.000 0.221 173 P C 0.378 177.905 177.300 0.378 0.000 1.145 173 P CA 1.106 64.408 63.100 0.337 0.000 0.795 173 P CB 0.172 32.001 31.700 0.215 0.000 0.775 174 E N -2.319 118.036 120.200 0.259 0.000 2.474 174 E HA 0.315 4.665 4.350 -0.000 0.000 0.195 174 E C 1.561 178.248 176.600 0.146 0.000 1.039 174 E CA 0.567 57.090 56.400 0.205 0.000 0.881 174 E CB -0.443 29.333 29.700 0.127 0.000 0.970 174 E HN 0.402 nan 8.360 nan 0.000 0.486 175 G N 1.023 109.837 108.800 0.023 0.000 2.157 175 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.239 175 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.239 175 G C 0.145 175.036 174.900 -0.016 0.000 0.982 175 G CA 0.121 45.030 45.100 -0.318 0.000 0.650 175 G HN 0.423 nan 8.290 nan 0.000 0.527 176 Q N -0.030 119.813 119.800 0.073 0.000 2.293 176 Q HA 0.511 4.851 4.340 -0.000 0.000 0.251 176 Q C 0.421 176.466 176.000 0.075 0.000 0.930 176 Q CA -0.518 55.363 55.803 0.130 0.000 0.893 176 Q CB 2.051 30.839 28.738 0.084 0.000 1.215 176 Q HN 0.175 nan 8.270 nan 0.000 0.425 177 V N 3.555 123.497 119.914 0.046 0.000 2.508 177 V HA 0.004 4.124 4.120 -0.000 0.000 0.281 177 V C 1.008 177.098 176.094 -0.006 0.000 1.041 177 V CA 0.160 62.456 62.300 -0.008 0.000 1.016 177 V CB 0.950 32.730 31.823 -0.072 0.000 0.984 177 V HN 0.799 nan 8.190 nan 0.000 0.478 178 V N 1.789 121.701 119.914 -0.002 0.000 3.455 178 V HA 0.487 4.607 4.120 -0.000 0.000 0.250 178 V C 0.402 176.441 176.094 -0.092 0.000 1.230 178 V CA 0.448 62.733 62.300 -0.025 0.000 1.105 178 V CB 0.020 31.843 31.823 -0.001 0.000 0.850 178 V HN 0.735 nan 8.190 nan 0.000 0.461 179 K N 0.243 120.552 120.400 -0.151 0.000 2.575 179 K HA 0.598 4.918 4.320 -0.000 0.000 0.279 179 K C -1.716 174.627 176.600 -0.428 0.000 0.969 179 K CA -0.658 55.377 56.287 -0.419 0.000 0.868 179 K CB 2.540 34.582 32.500 -0.763 0.000 1.457 179 K HN 0.319 nan 8.250 nan 0.000 0.426 180 F N -0.453 119.063 119.950 -0.722 0.000 2.603 180 F HA 0.799 5.326 4.527 -0.000 0.000 0.317 180 F C -1.594 173.686 175.800 -0.866 0.000 1.066 180 F CA -0.728 56.868 58.000 -0.673 0.000 0.941 180 F CB 1.336 40.082 39.000 -0.423 0.000 1.291 180 F HN 0.276 nan 8.300 nan 0.000 0.472 181 W N 2.308 123.389 121.300 -0.366 0.000 2.915 181 W HA 0.525 5.185 4.660 -0.000 0.000 0.337 181 W C -0.478 175.757 176.519 -0.473 0.000 1.102 181 W CA -0.945 56.131 57.345 -0.449 0.000 1.224 181 W CB 2.270 31.537 29.460 -0.321 0.000 1.416 181 W HN 0.512 nan 8.180 nan 0.000 0.503 182 R N 1.658 121.899 120.500 -0.431 0.000 2.615 182 R HA 0.126 4.466 4.340 -0.000 0.000 0.270 182 R C -1.409 174.587 176.300 -0.507 0.000 1.081 182 R CA -1.181 54.366 56.100 -0.922 0.000 1.154 182 R CB 0.279 30.162 30.300 -0.694 0.000 1.063 182 R HN 0.055 nan 8.270 nan 0.000 0.519 183 P HA -0.140 nan 4.420 nan 0.000 0.219 183 P C 0.151 177.391 177.300 -0.101 0.000 1.146 183 P CA 1.209 64.224 63.100 -0.142 0.000 0.808 183 P CB 0.285 32.025 31.700 0.066 0.000 0.779 184 E N -0.466 119.658 120.200 -0.127 0.000 2.418 184 E HA -0.061 4.289 4.350 -0.000 0.000 0.197 184 E C 0.323 176.866 176.600 -0.095 0.000 1.026 184 E CA 0.473 56.819 56.400 -0.090 0.000 0.862 184 E CB -0.640 29.011 29.700 -0.081 0.000 0.799 184 E HN 0.482 nan 8.360 nan 0.000 0.518 185 E N 2.633 122.767 120.200 -0.109 0.000 2.290 185 E HA 0.111 4.461 4.350 -0.000 0.000 0.277 185 E C -2.087 174.424 176.600 -0.148 0.000 1.035 185 E CA -1.671 54.672 56.400 -0.095 0.000 0.873 185 E CB 0.460 30.152 29.700 -0.015 0.000 1.029 185 E HN 0.095 nan 8.360 nan 0.000 0.419 186 P HA 0.050 nan 4.420 nan 0.000 0.276 186 P C 0.911 178.094 177.300 -0.195 0.000 1.252 186 P CA -0.230 62.786 63.100 -0.140 0.000 0.802 186 P CB 0.750 32.393 31.700 -0.096 0.000 1.035 187 I N -2.174 118.286 120.570 -0.183 0.000 2.700 187 I HA -0.163 4.007 4.170 -0.000 0.000 0.261 187 I C 2.077 178.091 176.117 -0.172 0.000 1.219 187 I CA 1.672 62.845 61.300 -0.212 0.000 1.463 187 I CB -1.367 36.543 38.000 -0.150 0.000 1.092 187 I HN 0.290 nan 8.210 nan 0.000 0.452 188 E N 1.941 122.070 120.200 -0.120 0.000 2.160 188 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 188 E C 2.226 178.777 176.600 -0.081 0.000 0.991 188 E CA 2.231 58.583 56.400 -0.081 0.000 0.810 188 E CB -1.217 28.448 29.700 -0.058 0.000 0.742 188 E HN 0.742 nan 8.360 nan 0.000 0.466 189 V N -2.820 117.028 119.914 -0.110 0.000 3.647 189 V HA 0.307 4.426 4.120 -0.000 0.000 0.279 189 V C 2.099 178.137 176.094 -0.093 0.000 1.314 189 V CA 0.604 62.871 62.300 -0.055 0.000 1.125 189 V CB -0.153 31.669 31.823 -0.001 0.000 0.907 189 V HN 0.509 nan 8.190 nan 0.000 0.434 190 I N -0.408 119.947 120.570 -0.359 0.000 2.927 190 I HA 0.103 4.272 4.170 -0.000 0.000 0.268 190 I C 2.821 178.733 176.117 -0.340 0.000 1.153 190 I CA 0.388 61.267 61.300 -0.701 0.000 1.459 190 I CB -0.293 37.029 38.000 -1.129 0.000 1.149 190 I HN 0.110 nan 8.210 nan 0.000 0.443 191 R N 1.166 121.546 120.500 -0.200 0.000 2.112 191 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 191 R C -0.311 175.933 176.300 -0.094 0.000 1.137 191 R CA 2.060 58.114 56.100 -0.077 0.000 0.944 191 R CB -1.842 28.496 30.300 0.062 0.000 0.857 191 R HN 0.299 nan 8.270 nan 0.000 0.435 192 P HA -0.156 nan 4.420 nan 0.000 0.216 192 P C 0.556 177.841 177.300 -0.026 0.000 1.153 192 P CA 1.379 64.471 63.100 -0.013 0.000 0.858 192 P CB -0.086 31.622 31.700 0.014 0.000 0.789 193 D N -0.901 119.518 120.400 0.032 0.000 2.144 193 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 193 D C 2.016 178.297 176.300 -0.033 0.000 0.978 193 D CA 0.943 54.981 54.000 0.063 0.000 0.833 193 D CB -0.250 40.691 40.800 0.235 0.000 0.961 193 D HN 0.199 nan 8.370 nan 0.000 0.470 194 I N 1.398 121.861 120.570 -0.178 0.000 2.252 194 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 194 I C 2.644 178.426 176.117 -0.559 0.000 1.102 194 I CA 0.847 61.888 61.300 -0.432 0.000 1.385 194 I CB -0.204 37.271 38.000 -0.875 0.000 1.064 194 I HN -0.102 nan 8.210 nan 0.000 0.414 195 A N 0.860 123.354 122.820 -0.544 0.000 1.902 195 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 195 A C 2.567 180.078 177.584 -0.121 0.000 1.181 195 A CA 1.890 53.749 52.037 -0.295 0.000 0.623 195 A CB -0.898 18.082 19.000 -0.032 0.000 0.818 195 A HN 0.426 nan 8.150 nan 0.000 0.443 196 A N -0.184 122.585 122.820 -0.085 0.000 1.883 196 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 196 A C 2.172 179.738 177.584 -0.029 0.000 1.186 196 A CA 1.682 53.698 52.037 -0.036 0.000 0.624 196 A CB -0.639 18.350 19.000 -0.018 0.000 0.822 196 A HN 0.490 nan 8.150 nan 0.000 0.444 197 L N -0.738 120.464 121.223 -0.035 0.000 2.156 197 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 197 L C 2.436 179.313 176.870 0.012 0.000 1.095 197 L CA 0.663 55.508 54.840 0.008 0.000 0.770 197 L CB -0.451 41.635 42.059 0.045 0.000 0.914 197 L HN 0.242 nan 8.230 nan 0.000 0.439 198 V N -0.097 119.798 119.914 -0.033 0.000 2.379 198 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 198 V C 2.654 178.732 176.094 -0.025 0.000 1.044 198 V CA 1.584 63.885 62.300 0.002 0.000 1.036 198 V CB -0.579 31.238 31.823 -0.010 0.000 0.664 198 V HN 0.436 nan 8.190 nan 0.000 0.453 199 R N -0.127 120.361 120.500 -0.020 0.000 2.081 199 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 199 R C 2.431 178.713 176.300 -0.029 0.000 1.131 199 R CA 1.961 58.050 56.100 -0.020 0.000 0.960 199 R CB -0.272 30.027 30.300 -0.002 0.000 0.856 199 R HN 0.596 nan 8.270 nan 0.000 0.436 200 Q N 0.054 119.846 119.800 -0.014 0.000 2.084 200 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 200 Q C 2.035 178.031 176.000 -0.007 0.000 0.978 200 Q CA 1.803 57.604 55.803 -0.003 0.000 0.844 200 Q CB -0.020 28.725 28.738 0.012 0.000 0.898 200 Q HN 0.312 nan 8.270 nan 0.000 0.426 201 V N 0.622 120.532 119.914 -0.007 0.000 2.427 201 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 201 V C 2.127 178.169 176.094 -0.087 0.000 1.051 201 V CA 1.403 63.703 62.300 -0.001 0.000 1.048 201 V CB -0.293 31.570 31.823 0.067 0.000 0.666 201 V HN 0.393 nan 8.190 nan 0.000 0.456 202 I N -0.266 120.174 120.570 -0.218 0.000 2.208 202 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 202 I C 2.225 178.280 176.117 -0.103 0.000 1.097 202 I CA 2.090 63.214 61.300 -0.294 0.000 1.363 202 I CB -0.291 37.536 38.000 -0.289 0.000 1.051 202 I HN 0.277 nan 8.210 nan 0.000 0.413 203 I N 0.432 120.968 120.570 -0.057 0.000 2.286 203 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 203 I C 2.611 178.727 176.117 -0.002 0.000 1.104 203 I CA 1.250 62.538 61.300 -0.020 0.000 1.397 203 I CB -0.351 37.642 38.000 -0.011 0.000 1.072 203 I HN 0.171 nan 8.210 nan 0.000 0.417 204 K N 1.554 121.955 120.400 0.003 0.000 2.097 204 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 204 K C 2.090 178.708 176.600 0.030 0.000 1.049 204 K CA 1.484 57.783 56.287 0.020 0.000 0.933 204 K CB 0.058 32.576 32.500 0.030 0.000 0.717 204 K HN 0.161 nan 8.250 nan 0.000 0.442 205 K N 0.057 120.477 120.400 0.034 0.000 2.097 205 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 205 K C 2.314 178.944 176.600 0.050 0.000 1.050 205 K CA 1.280 57.602 56.287 0.059 0.000 0.938 205 K CB 0.066 32.628 32.500 0.104 0.000 0.718 205 K HN -0.075 nan 8.250 nan 0.000 0.442 206 K N 0.968 121.389 120.400 0.034 0.000 2.076 206 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 206 K C 1.729 178.345 176.600 0.026 0.000 1.051 206 K CA 1.261 57.567 56.287 0.032 0.000 0.949 206 K CB 0.022 32.536 32.500 0.024 0.000 0.726 206 K HN 0.288 nan 8.250 nan 0.000 0.443 207 E N 0.054 120.267 120.200 0.021 0.000 2.112 207 E HA -0.011 4.339 4.350 -0.000 0.000 0.190 207 E C 0.032 176.644 176.600 0.020 0.000 0.979 207 E CA 0.617 57.028 56.400 0.019 0.000 0.814 207 E CB 0.104 29.813 29.700 0.015 0.000 0.762 207 E HN 0.414 nan 8.360 nan 0.000 0.460 208 D N 0.249 120.663 120.400 0.024 0.000 2.225 208 D HA 0.240 4.880 4.640 -0.000 0.000 0.249 208 D C 0.219 176.535 176.300 0.026 0.000 1.052 208 D CA -0.266 53.749 54.000 0.024 0.000 0.909 208 D CB 1.412 42.228 40.800 0.027 0.000 1.186 208 D HN -0.073 nan 8.370 nan 0.000 0.431 209 L N 0.000 121.237 121.223 0.023 0.000 2.949 209 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 209 L CA 0.000 54.853 54.840 0.022 0.000 0.813 209 L CB 0.000 42.070 42.059 0.018 0.000 0.961 209 L HN 0.000 nan 8.230 nan 0.000 0.502