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 1zs3_1_K DATA FIRST_RESID 3 DATA SEQUENCE TKLMIDEKYA KELDKAEIDH HKPTAGAMLG HVLSNLFIEN IRLTQAGIYA DATA SEQUENCE KSPVKCEYLR EIAQREVEYF FKISDLLLDE NEIVPSTTEE FLKYHKFITE DATA SEQUENCE DPKAKYWTDE DLLESFIVDF QAQNMFITRA IKLANKEEKF ALAAGVVELY DATA SEQUENCE GYNLQVIRNL AGDLGKSVAD F 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.700 174.700 0.000 0.000 1.109 3 T CA 0.000 62.100 62.100 0.001 0.000 1.349 3 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 4 K N 1.193 121.592 120.400 -0.002 0.000 2.113 4 K HA 0.057 4.377 4.320 -0.001 0.000 0.208 4 K C 2.001 178.604 176.600 0.004 0.000 1.047 4 K CA 1.205 57.490 56.287 -0.003 0.000 0.928 4 K CB -0.397 32.100 32.500 -0.005 0.000 0.716 4 K HN 0.259 nan 8.250 nan 0.000 0.446 5 L N 0.014 121.241 121.223 0.007 0.000 2.056 5 L HA -0.129 4.211 4.340 -0.001 0.000 0.207 5 L C 2.367 179.248 176.870 0.018 0.000 1.078 5 L CA 1.296 56.144 54.840 0.012 0.000 0.749 5 L CB -0.237 41.827 42.059 0.009 0.000 0.901 5 L HN 0.105 nan 8.230 nan 0.000 0.433 6 M N -1.460 118.148 119.600 0.015 0.000 2.254 6 M HA -0.118 4.362 4.480 -0.001 0.000 0.265 6 M C 2.113 178.429 176.300 0.027 0.000 1.066 6 M CA 1.515 56.826 55.300 0.019 0.000 1.123 6 M CB -0.323 32.285 32.600 0.013 0.000 1.388 6 M HN 0.084 nan 8.290 nan 0.000 0.425 7 I N 0.332 120.915 120.570 0.021 0.000 2.208 7 I HA -0.334 3.836 4.170 -0.001 0.000 0.245 7 I C 1.809 177.961 176.117 0.059 0.000 1.097 7 I CA 1.260 62.574 61.300 0.025 0.000 1.363 7 I CB -0.531 37.468 38.000 -0.003 0.000 1.051 7 I HN 0.255 nan 8.210 nan 0.000 0.413 8 D N 0.429 120.862 120.400 0.055 0.000 2.117 8 D HA -0.156 4.484 4.640 -0.001 0.000 0.198 8 D C 2.173 178.533 176.300 0.101 0.000 0.982 8 D CA 1.061 55.115 54.000 0.091 0.000 0.828 8 D CB -0.156 40.679 40.800 0.059 0.000 0.967 8 D HN 0.371 nan 8.370 nan 0.000 0.464 9 E N 0.587 120.823 120.200 0.061 0.000 2.028 9 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 9 E C 2.035 178.663 176.600 0.047 0.000 0.988 9 E CA 0.770 57.195 56.400 0.042 0.000 0.799 9 E CB 0.043 29.758 29.700 0.025 0.000 0.755 9 E HN 0.234 nan 8.360 nan 0.000 0.447 10 K N 0.094 120.529 120.400 0.058 0.000 2.074 10 K HA -0.220 4.100 4.320 -0.001 0.000 0.209 10 K C 2.098 178.757 176.600 0.099 0.000 1.048 10 K CA 1.554 57.879 56.287 0.063 0.000 0.926 10 K CB -0.323 32.215 32.500 0.062 0.000 0.713 10 K HN 0.245 nan 8.250 nan 0.000 0.444 11 Y N 0.706 121.002 120.300 -0.006 0.000 2.373 11 Y HA -0.176 4.373 4.550 -0.001 0.000 0.293 11 Y C 2.103 178.001 175.900 -0.002 0.000 1.129 11 Y CA 0.838 58.935 58.100 -0.005 0.000 1.226 11 Y CB 0.094 38.550 38.460 -0.008 0.000 1.000 11 Y HN 0.064 nan 8.280 nan 0.000 0.549 12 A N 0.618 123.390 122.820 -0.079 0.000 1.873 12 A HA -0.161 4.158 4.320 -0.001 0.000 0.215 12 A C 2.136 179.645 177.584 -0.126 0.000 1.186 12 A CA 1.736 53.689 52.037 -0.139 0.000 0.616 12 A CB -0.485 18.486 19.000 -0.047 0.000 0.823 12 A HN 0.457 nan 8.150 nan 0.000 0.442 13 K N -0.429 119.932 120.400 -0.066 0.000 2.063 13 K HA -0.216 4.104 4.320 -0.001 0.000 0.208 13 K C 2.118 178.673 176.600 -0.074 0.000 1.048 13 K CA 1.593 57.847 56.287 -0.055 0.000 0.928 13 K CB -0.163 32.322 32.500 -0.025 0.000 0.713 13 K HN 0.705 nan 8.250 nan 0.000 0.442 14 E N 1.138 121.287 120.200 -0.086 0.000 2.077 14 E HA -0.199 4.151 4.350 -0.001 0.000 0.193 14 E C 2.010 178.533 176.600 -0.128 0.000 0.989 14 E CA 0.903 57.254 56.400 -0.081 0.000 0.800 14 E CB 0.032 29.721 29.700 -0.020 0.000 0.746 14 E HN 0.257 nan 8.360 nan 0.000 0.452 15 L N 0.919 121.998 121.223 -0.240 0.000 2.027 15 L HA -0.188 4.152 4.340 -0.001 0.000 0.206 15 L C 2.344 179.152 176.870 -0.104 0.000 1.074 15 L CA 1.141 55.855 54.840 -0.211 0.000 0.745 15 L CB -0.435 41.431 42.059 -0.323 0.000 0.898 15 L HN 0.148 nan 8.230 nan 0.000 0.433 16 D N 0.199 120.541 120.400 -0.097 0.000 2.116 16 D HA -0.231 4.408 4.640 -0.001 0.000 0.193 16 D C 2.133 178.399 176.300 -0.058 0.000 0.998 16 D CA 1.311 55.275 54.000 -0.061 0.000 0.836 16 D CB -0.054 40.714 40.800 -0.053 0.000 0.951 16 D HN 0.169 nan 8.370 nan 0.000 0.449 17 K N 0.345 120.706 120.400 -0.064 0.000 2.148 17 K HA -0.052 4.267 4.320 -0.001 0.000 0.204 17 K C 1.911 178.463 176.600 -0.080 0.000 1.050 17 K CA 0.862 57.107 56.287 -0.069 0.000 0.942 17 K CB 0.084 32.545 32.500 -0.065 0.000 0.724 17 K HN 0.009 nan 8.250 nan 0.000 0.446 18 A N 0.919 123.710 122.820 -0.049 0.000 1.872 18 A HA -0.142 4.177 4.320 -0.001 0.000 0.214 18 A C 1.907 179.533 177.584 0.069 0.000 1.187 18 A CA 1.263 53.294 52.037 -0.009 0.000 0.614 18 A CB -0.384 18.671 19.000 0.091 0.000 0.826 18 A HN 0.349 nan 8.150 nan 0.000 0.442 19 E N -0.528 119.707 120.200 0.059 0.000 2.070 19 E HA -0.217 4.133 4.350 -0.001 0.000 0.197 19 E C 1.744 178.194 176.600 -0.251 0.000 1.004 19 E CA 1.538 57.954 56.400 0.027 0.000 0.805 19 E CB -0.245 29.482 29.700 0.045 0.000 0.744 19 E HN 0.560 nan 8.360 nan 0.000 0.451 20 I N 1.364 121.812 120.570 -0.204 0.000 2.179 20 I HA -0.261 3.908 4.170 -0.001 0.000 0.242 20 I C 1.767 177.721 176.117 -0.272 0.000 1.088 20 I CA 1.463 62.612 61.300 -0.252 0.000 1.357 20 I CB -0.255 37.669 38.000 -0.126 0.000 1.051 20 I HN 0.047 nan 8.210 nan 0.000 0.409 21 D N -0.874 119.400 120.400 -0.210 0.000 2.264 21 D HA -0.150 4.490 4.640 -0.001 0.000 0.208 21 D C 2.088 178.249 176.300 -0.232 0.000 0.966 21 D CA 1.024 54.892 54.000 -0.219 0.000 0.864 21 D CB -0.251 40.400 40.800 -0.248 0.000 0.933 21 D HN 0.427 nan 8.370 nan 0.000 0.499 22 H N -0.398 118.590 119.070 -0.135 0.000 2.502 22 H HA -0.007 4.549 4.556 -0.001 0.000 0.283 22 H C 1.167 176.587 175.328 0.154 0.000 1.015 22 H CA 0.940 57.000 56.048 0.021 0.000 1.298 22 H CB 0.346 30.188 29.762 0.133 0.000 1.411 22 H HN 0.410 nan 8.280 nan 0.000 0.556 23 H N -0.494 118.665 119.070 0.148 0.000 2.592 23 H HA 0.130 4.685 4.556 -0.001 0.000 0.265 23 H C 1.802 177.167 175.328 0.062 0.000 0.955 23 H CA -0.091 56.017 56.048 0.100 0.000 1.175 23 H CB 0.348 30.154 29.762 0.074 0.000 1.433 23 H HN 0.165 nan 8.280 nan 0.000 0.537 24 K N 1.742 122.170 120.400 0.046 0.000 2.555 24 K HA 0.026 4.345 4.320 -0.001 0.000 0.193 24 K C -1.434 175.187 176.600 0.035 0.000 1.032 24 K CA -0.609 55.691 56.287 0.022 0.000 1.004 24 K CB -0.474 32.004 32.500 -0.037 0.000 0.804 24 K HN 0.203 nan 8.250 nan 0.000 0.496 25 P HA -0.135 nan 4.420 nan 0.000 0.257 25 P C -0.131 177.169 177.300 -0.000 0.000 1.144 25 P CA 0.708 63.840 63.100 0.054 0.000 0.761 25 P CB 0.272 32.042 31.700 0.117 0.000 0.734 26 T N -0.160 114.359 114.554 -0.057 0.000 2.732 26 T HA 0.440 4.790 4.350 -0.001 0.000 0.287 26 T C 1.457 176.118 174.700 -0.064 0.000 0.993 26 T CA -0.088 61.968 62.100 -0.072 0.000 0.966 26 T CB 0.801 69.601 68.868 -0.113 0.000 1.047 26 T HN 0.331 nan 8.240 nan 0.000 0.527 27 A N 0.426 123.207 122.820 -0.066 0.000 1.897 27 A HA 0.256 4.575 4.320 -0.001 0.000 0.215 27 A C 2.482 180.021 177.584 -0.075 0.000 1.181 27 A CA 1.398 53.404 52.037 -0.051 0.000 0.620 27 A CB -1.620 17.348 19.000 -0.054 0.000 0.821 27 A HN 1.062 nan 8.150 nan 0.000 0.443 28 G N -0.218 108.514 108.800 -0.114 0.000 2.440 28 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.218 28 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.218 28 G C 1.716 176.483 174.900 -0.223 0.000 1.154 28 G CA 1.478 46.487 45.100 -0.151 0.000 0.767 28 G HN 0.775 nan 8.290 nan 0.000 0.552 29 A N -0.016 122.628 122.820 -0.293 0.000 1.930 29 A HA 0.085 4.405 4.320 -0.001 0.000 0.217 29 A C 2.293 179.747 177.584 -0.216 0.000 1.175 29 A CA 2.111 53.842 52.037 -0.510 0.000 0.627 29 A CB -0.287 18.299 19.000 -0.689 0.000 0.815 29 A HN 0.394 nan 8.150 nan 0.000 0.443 30 M N -0.602 118.977 119.600 -0.035 0.000 2.288 30 M HA 0.156 4.635 4.480 -0.001 0.000 0.266 30 M C 1.648 178.000 176.300 0.086 0.000 1.072 30 M CA 1.307 56.705 55.300 0.164 0.000 1.132 30 M CB -0.505 32.207 32.600 0.187 0.000 1.386 30 M HN 0.310 nan 8.290 nan 0.000 0.432 31 L N -0.768 120.443 121.223 -0.021 0.000 2.291 31 L HA 0.016 4.356 4.340 -0.001 0.000 0.214 31 L C 2.298 179.104 176.870 -0.108 0.000 1.120 31 L CA 0.743 55.560 54.840 -0.039 0.000 0.799 31 L CB -1.187 40.835 42.059 -0.062 0.000 0.925 31 L HN 0.501 nan 8.230 nan 0.000 0.446 32 G N -0.499 108.169 108.800 -0.220 0.000 2.491 32 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.218 32 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.218 32 G C 1.361 176.075 174.900 -0.309 0.000 1.180 32 G CA 0.806 45.686 45.100 -0.366 0.000 0.774 32 G HN 0.387 nan 8.290 nan 0.000 0.562 33 H N -0.137 118.872 119.070 -0.101 0.000 2.387 33 H HA -0.005 4.550 4.556 -0.001 0.000 0.299 33 H C 2.869 178.102 175.328 -0.158 0.000 1.090 33 H CA 1.210 57.147 56.048 -0.185 0.000 1.332 33 H CB -0.611 28.860 29.762 -0.483 0.000 1.386 33 H HN 0.226 nan 8.280 nan 0.000 0.516 34 V N 1.298 121.229 119.914 0.027 0.000 2.307 34 V HA -0.201 3.918 4.120 -0.001 0.000 0.245 34 V C 2.805 178.937 176.094 0.064 0.000 1.045 34 V CA 1.213 63.552 62.300 0.065 0.000 1.024 34 V CB -0.552 31.328 31.823 0.095 0.000 0.651 34 V HN 0.219 nan 8.190 nan 0.000 0.449 35 L N -0.390 120.856 121.223 0.038 0.000 2.056 35 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 35 L C 2.612 179.622 176.870 0.232 0.000 1.078 35 L CA 1.558 56.454 54.840 0.093 0.000 0.749 35 L CB -0.642 41.341 42.059 -0.125 0.000 0.901 35 L HN 0.293 nan 8.230 nan 0.000 0.433 36 S N 0.021 115.835 115.700 0.190 0.000 2.382 36 S HA -0.146 4.324 4.470 -0.001 0.000 0.228 36 S C 1.727 176.369 174.600 0.070 0.000 1.027 36 S CA 1.254 59.559 58.200 0.176 0.000 0.991 36 S CB -0.348 63.076 63.200 0.374 0.000 0.823 36 S HN 0.431 nan 8.310 nan 0.000 0.469 37 N N 1.643 120.393 118.700 0.083 0.000 2.120 37 N HA 0.037 4.777 4.740 -0.001 0.000 0.188 37 N C 1.640 177.147 175.510 -0.004 0.000 1.024 37 N CA 0.782 53.860 53.050 0.048 0.000 0.852 37 N CB -0.600 37.913 38.487 0.044 0.000 1.003 37 N HN 0.322 nan 8.380 nan 0.000 0.424 38 L N -0.675 120.571 121.223 0.038 0.000 1.989 38 L HA -0.169 4.170 4.340 -0.001 0.000 0.211 38 L C 2.114 178.921 176.870 -0.104 0.000 1.071 38 L CA 1.175 56.033 54.840 0.031 0.000 0.749 38 L CB -0.421 41.747 42.059 0.182 0.000 0.890 38 L HN 0.063 nan 8.230 nan 0.000 0.431 39 F N -0.067 119.689 119.950 -0.324 0.000 2.134 39 F HA -0.235 4.291 4.527 -0.000 0.000 0.299 39 F C 2.256 177.826 175.800 -0.383 0.000 1.097 39 F CA 1.466 59.117 58.000 -0.582 0.000 1.264 39 F CB -0.038 38.186 39.000 -1.294 0.000 1.001 39 F HN -0.090 nan 8.300 nan 0.000 0.479 40 I N -0.049 120.430 120.570 -0.152 0.000 2.394 40 I HA -0.225 3.945 4.170 -0.001 0.000 0.251 40 I C 2.217 178.254 176.117 -0.134 0.000 1.136 40 I CA 1.132 62.348 61.300 -0.140 0.000 1.425 40 I CB -0.346 37.513 38.000 -0.235 0.000 1.079 40 I HN 0.033 nan 8.210 nan 0.000 0.425 41 E N 0.743 120.865 120.200 -0.130 0.000 2.110 41 E HA -0.265 4.085 4.350 -0.001 0.000 0.193 41 E C 1.970 178.496 176.600 -0.123 0.000 0.988 41 E CA 1.461 57.801 56.400 -0.101 0.000 0.804 41 E CB -0.331 29.266 29.700 -0.173 0.000 0.745 41 E HN 0.455 nan 8.360 nan 0.000 0.458 42 N N 0.161 118.719 118.700 -0.236 0.000 2.018 42 N HA -0.194 4.546 4.740 -0.001 0.000 0.196 42 N C 1.743 177.116 175.510 -0.229 0.000 1.043 42 N CA 2.051 54.915 53.050 -0.311 0.000 0.856 42 N CB -0.122 37.990 38.487 -0.626 0.000 1.042 42 N HN 0.170 nan 8.380 nan 0.000 0.423 43 I N 1.386 121.829 120.570 -0.212 0.000 2.248 43 I HA -0.235 3.935 4.170 -0.001 0.000 0.248 43 I C 2.415 178.507 176.117 -0.041 0.000 1.107 43 I CA 1.220 62.457 61.300 -0.106 0.000 1.373 43 I CB -1.309 36.657 38.000 -0.057 0.000 1.055 43 I HN 0.273 nan 8.210 nan 0.000 0.418 44 R N 0.576 121.076 120.500 -0.000 0.000 2.115 44 R HA -0.026 4.313 4.340 -0.001 0.000 0.230 44 R C 2.355 178.785 176.300 0.216 0.000 1.111 44 R CA 0.927 57.102 56.100 0.124 0.000 0.976 44 R CB -0.330 30.106 30.300 0.227 0.000 0.870 44 R HN 0.398 nan 8.270 nan 0.000 0.445 45 L N -0.397 120.851 121.223 0.041 0.000 2.179 45 L HA -0.061 4.279 4.340 -0.001 0.000 0.208 45 L C 2.318 179.150 176.870 -0.063 0.000 1.096 45 L CA 0.948 55.720 54.840 -0.113 0.000 0.779 45 L CB -0.395 41.509 42.059 -0.258 0.000 0.922 45 L HN 0.101 nan 8.230 nan 0.000 0.443 46 T N -0.832 113.686 114.554 -0.061 0.000 2.643 46 T HA -0.286 4.064 4.350 -0.001 0.000 0.264 46 T C 1.782 176.470 174.700 -0.019 0.000 1.045 46 T CA 1.636 63.700 62.100 -0.060 0.000 1.155 46 T CB -0.169 68.652 68.868 -0.079 0.000 0.863 46 T HN 0.343 nan 8.240 nan 0.000 0.420 47 Q N 0.727 120.541 119.800 0.022 0.000 2.029 47 Q HA -0.234 4.106 4.340 -0.001 0.000 0.209 47 Q C 2.413 178.489 176.000 0.127 0.000 0.999 47 Q CA 2.093 57.948 55.803 0.088 0.000 0.857 47 Q CB -0.402 28.370 28.738 0.056 0.000 0.926 47 Q HN 0.531 nan 8.270 nan 0.000 0.415 48 A N -0.015 122.889 122.820 0.139 0.000 2.019 48 A HA -0.061 4.259 4.320 -0.001 0.000 0.219 48 A C 2.143 179.787 177.584 0.100 0.000 1.164 48 A CA 1.450 53.593 52.037 0.177 0.000 0.644 48 A CB -0.859 18.365 19.000 0.373 0.000 0.805 48 A HN 0.632 nan 8.150 nan 0.000 0.449 49 G N -0.767 108.048 108.800 0.026 0.000 2.572 49 G HA2 0.064 4.023 3.960 -0.001 0.000 0.216 49 G HA3 0.064 4.023 3.960 -0.001 0.000 0.216 49 G C 1.359 176.232 174.900 -0.045 0.000 1.133 49 G CA 0.850 45.940 45.100 -0.016 0.000 0.791 49 G HN 0.475 nan 8.290 nan 0.000 0.538 50 I N -1.401 119.116 120.570 -0.089 0.000 2.556 50 I HA 0.104 4.274 4.170 -0.001 0.000 0.251 50 I C 1.849 177.814 176.117 -0.254 0.000 1.105 50 I CA 0.523 61.684 61.300 -0.233 0.000 1.436 50 I CB 0.179 37.929 38.000 -0.417 0.000 1.139 50 I HN 0.059 nan 8.210 nan 0.000 0.438 51 Y N 0.989 121.269 120.300 -0.034 0.000 2.500 51 Y HA 0.383 4.933 4.550 -0.001 0.000 0.270 51 Y C 1.425 177.323 175.900 -0.004 0.000 1.134 51 Y CA -0.363 57.711 58.100 -0.043 0.000 1.293 51 Y CB -0.406 37.988 38.460 -0.109 0.000 1.063 51 Y HN -0.032 nan 8.280 nan 0.000 0.534 52 A N 0.435 123.344 122.820 0.149 0.000 2.425 52 A HA 0.179 4.498 4.320 -0.001 0.000 0.242 52 A C 1.184 178.832 177.584 0.106 0.000 1.077 52 A CA -0.330 51.788 52.037 0.135 0.000 0.781 52 A CB 0.553 19.634 19.000 0.135 0.000 1.020 52 A HN 0.142 nan 8.150 nan 0.000 0.494 53 K N 1.057 121.520 120.400 0.106 0.000 2.005 53 K HA 0.045 4.364 4.320 -0.001 0.000 0.206 53 K C 1.284 177.926 176.600 0.070 0.000 1.044 53 K CA 1.237 57.576 56.287 0.087 0.000 0.942 53 K CB -0.671 31.883 32.500 0.090 0.000 0.727 53 K HN 0.637 nan 8.250 nan 0.000 0.439 54 S N 2.688 118.432 115.700 0.073 0.000 2.596 54 S HA 0.013 4.483 4.470 -0.001 0.000 0.298 54 S C -1.658 172.975 174.600 0.056 0.000 1.255 54 S CA -1.166 57.071 58.200 0.061 0.000 1.083 54 S CB 0.365 63.605 63.200 0.066 0.000 0.837 54 S HN 0.007 nan 8.310 nan 0.000 0.499 55 P HA -0.078 nan 4.420 nan 0.000 0.218 55 P C 1.525 178.849 177.300 0.041 0.000 1.149 55 P CA 0.759 63.880 63.100 0.034 0.000 0.817 55 P CB -0.095 31.619 31.700 0.024 0.000 0.785 56 V N 0.895 120.833 119.914 0.040 0.000 2.407 56 V HA -0.219 3.900 4.120 -0.001 0.000 0.248 56 V C 2.450 178.592 176.094 0.081 0.000 1.055 56 V CA 1.880 64.205 62.300 0.041 0.000 1.049 56 V CB -1.112 30.721 31.823 0.017 0.000 0.662 56 V HN 0.192 nan 8.190 nan 0.000 0.455 57 K N -1.059 119.398 120.400 0.095 0.000 2.167 57 K HA -0.081 4.239 4.320 -0.001 0.000 0.203 57 K C 2.214 178.895 176.600 0.135 0.000 1.052 57 K CA 1.342 57.720 56.287 0.153 0.000 0.956 57 K CB -0.390 32.195 32.500 0.141 0.000 0.735 57 K HN 0.430 nan 8.250 nan 0.000 0.451 58 C N 1.470 120.821 119.300 0.085 0.000 2.432 58 C HA -0.088 4.371 4.460 -0.001 0.000 0.277 58 C C 2.557 177.568 174.990 0.034 0.000 1.249 58 C CA 0.730 59.776 59.018 0.046 0.000 1.725 58 C CB -0.533 27.222 27.740 0.025 0.000 2.028 58 C HN 0.520 nan 8.230 nan 0.000 0.477 59 E N -0.702 119.532 120.200 0.056 0.000 2.072 59 E HA -0.219 4.131 4.350 -0.001 0.000 0.191 59 E C 1.958 178.613 176.600 0.091 0.000 0.985 59 E CA 1.153 57.585 56.400 0.054 0.000 0.801 59 E CB -0.281 29.453 29.700 0.057 0.000 0.750 59 E HN 0.761 nan 8.360 nan 0.000 0.452 60 Y N 1.039 121.328 120.300 -0.019 0.000 2.274 60 Y HA -0.172 4.378 4.550 -0.001 0.000 0.290 60 Y C 1.854 177.728 175.900 -0.045 0.000 1.145 60 Y CA 1.246 59.331 58.100 -0.027 0.000 1.203 60 Y CB -0.168 38.277 38.460 -0.025 0.000 0.984 60 Y HN 0.009 nan 8.280 nan 0.000 0.533 61 L N -0.937 120.181 121.223 -0.174 0.000 2.179 61 L HA -0.091 4.249 4.340 -0.001 0.000 0.208 61 L C 2.504 179.241 176.870 -0.221 0.000 1.096 61 L CA 0.861 55.528 54.840 -0.289 0.000 0.779 61 L CB -0.343 41.617 42.059 -0.164 0.000 0.922 61 L HN -0.011 nan 8.230 nan 0.000 0.443 62 R N -0.263 120.161 120.500 -0.126 0.000 2.075 62 R HA -0.149 4.191 4.340 -0.001 0.000 0.232 62 R C 2.247 178.489 176.300 -0.098 0.000 1.126 62 R CA 1.087 57.129 56.100 -0.097 0.000 0.963 62 R CB -0.167 30.099 30.300 -0.057 0.000 0.858 62 R HN 0.302 nan 8.270 nan 0.000 0.435 63 E N 0.874 121.021 120.200 -0.089 0.000 2.058 63 E HA -0.212 4.137 4.350 -0.001 0.000 0.194 63 E C 1.884 178.436 176.600 -0.080 0.000 0.997 63 E CA 1.306 57.669 56.400 -0.061 0.000 0.801 63 E CB -0.007 29.695 29.700 0.004 0.000 0.746 63 E HN 0.299 nan 8.360 nan 0.000 0.450 64 I N 0.774 121.245 120.570 -0.164 0.000 2.315 64 I HA -0.238 3.932 4.170 -0.001 0.000 0.248 64 I C 2.561 178.655 176.117 -0.038 0.000 1.117 64 I CA 0.899 62.151 61.300 -0.080 0.000 1.404 64 I CB -0.283 37.561 38.000 -0.260 0.000 1.071 64 I HN 0.106 nan 8.210 nan 0.000 0.419 65 A N -0.036 122.717 122.820 -0.111 0.000 1.940 65 A HA -0.284 4.036 4.320 -0.001 0.000 0.219 65 A C 2.325 179.853 177.584 -0.094 0.000 1.176 65 A CA 1.724 53.692 52.037 -0.114 0.000 0.631 65 A CB -0.624 18.293 19.000 -0.139 0.000 0.814 65 A HN 0.477 nan 8.150 nan 0.000 0.446 66 Q N -1.029 118.725 119.800 -0.077 0.000 2.079 66 Q HA -0.157 4.182 4.340 -0.001 0.000 0.200 66 Q C 2.263 178.225 176.000 -0.063 0.000 0.974 66 Q CA 1.023 56.787 55.803 -0.066 0.000 0.840 66 Q CB -0.035 28.665 28.738 -0.062 0.000 0.898 66 Q HN 0.491 nan 8.270 nan 0.000 0.430 67 R N 0.447 120.904 120.500 -0.072 0.000 2.092 67 R HA -0.090 4.250 4.340 -0.001 0.000 0.231 67 R C 1.927 178.244 176.300 0.030 0.000 1.119 67 R CA 0.837 56.851 56.100 -0.144 0.000 0.970 67 R CB -0.370 29.764 30.300 -0.278 0.000 0.864 67 R HN 0.358 nan 8.270 nan 0.000 0.440 68 E N 0.645 120.915 120.200 0.117 0.000 2.058 68 E HA -0.130 4.220 4.350 -0.001 0.000 0.194 68 E C 2.191 178.865 176.600 0.124 0.000 0.997 68 E CA 1.183 57.681 56.400 0.163 0.000 0.801 68 E CB -0.331 29.396 29.700 0.046 0.000 0.746 68 E HN 0.080 nan 8.360 nan 0.000 0.450 69 V N 1.609 121.531 119.914 0.012 0.000 2.343 69 V HA -0.241 3.879 4.120 -0.001 0.000 0.247 69 V C 2.274 178.513 176.094 0.243 0.000 1.051 69 V CA 1.847 64.181 62.300 0.056 0.000 1.036 69 V CB -0.527 31.300 31.823 0.006 0.000 0.654 69 V HN 0.236 nan 8.190 nan 0.000 0.451 70 E N -0.841 119.434 120.200 0.124 0.000 2.058 70 E HA -0.239 4.111 4.350 -0.001 0.000 0.194 70 E C 2.207 178.871 176.600 0.106 0.000 0.997 70 E CA 1.785 58.233 56.400 0.079 0.000 0.801 70 E CB -0.235 29.352 29.700 -0.188 0.000 0.746 70 E HN 0.675 nan 8.360 nan 0.000 0.450 71 Y N -0.431 119.934 120.300 0.108 0.000 2.224 71 Y HA -0.205 4.345 4.550 -0.001 0.000 0.289 71 Y C 2.016 177.991 175.900 0.125 0.000 1.146 71 Y CA 1.035 59.192 58.100 0.094 0.000 1.182 71 Y CB -0.529 37.968 38.460 0.062 0.000 0.983 71 Y HN 0.109 nan 8.280 nan 0.000 0.524 72 F N -0.811 119.228 119.950 0.149 0.000 2.126 72 F HA -0.272 4.255 4.527 -0.001 0.000 0.299 72 F C 1.863 177.637 175.800 -0.044 0.000 1.096 72 F CA 1.577 59.580 58.000 0.007 0.000 1.255 72 F CB -0.599 38.345 39.000 -0.093 0.000 0.997 72 F HN -0.015 nan 8.300 nan 0.000 0.479 73 F N 0.172 120.298 119.950 0.292 0.000 2.187 73 F HA -0.078 4.448 4.527 -0.001 0.000 0.295 73 F C 2.545 178.382 175.800 0.061 0.000 1.091 73 F CA 1.201 59.302 58.000 0.168 0.000 1.308 73 F CB -0.532 38.562 39.000 0.157 0.000 1.030 73 F HN -0.232 nan 8.300 nan 0.000 0.487 74 K N 0.991 121.551 120.400 0.267 0.000 2.009 74 K HA -0.206 4.113 4.320 -0.001 0.000 0.210 74 K C 2.011 178.679 176.600 0.113 0.000 1.049 74 K CA 1.834 58.219 56.287 0.164 0.000 0.929 74 K CB -0.541 32.049 32.500 0.150 0.000 0.714 74 K HN 0.262 nan 8.250 nan 0.000 0.440 75 I N 0.645 121.268 120.570 0.088 0.000 2.353 75 I HA -0.229 3.940 4.170 -0.001 0.000 0.248 75 I C 2.337 178.413 176.117 -0.069 0.000 1.119 75 I CA 0.760 62.068 61.300 0.012 0.000 1.417 75 I CB -0.116 37.885 38.000 0.001 0.000 1.078 75 I HN 0.121 nan 8.210 nan 0.000 0.421 76 S N 0.468 116.075 115.700 -0.155 0.000 2.353 76 S HA -0.227 4.242 4.470 -0.001 0.000 0.222 76 S C 1.674 176.248 174.600 -0.044 0.000 1.035 76 S CA 1.550 59.641 58.200 -0.182 0.000 1.025 76 S CB -0.356 62.673 63.200 -0.286 0.000 0.902 76 S HN 0.434 nan 8.310 nan 0.000 0.440 77 D N 1.164 121.584 120.400 0.034 0.000 2.182 77 D HA -0.058 4.581 4.640 -0.001 0.000 0.201 77 D C 1.828 178.145 176.300 0.028 0.000 0.986 77 D CA 0.784 54.817 54.000 0.054 0.000 0.847 77 D CB -0.227 40.624 40.800 0.085 0.000 0.942 77 D HN 0.324 nan 8.370 nan 0.000 0.467 78 L N 0.070 121.306 121.223 0.021 0.000 2.109 78 L HA -0.069 4.271 4.340 -0.001 0.000 0.207 78 L C 2.554 179.420 176.870 -0.006 0.000 1.086 78 L CA 0.297 55.147 54.840 0.016 0.000 0.760 78 L CB -0.144 41.932 42.059 0.028 0.000 0.910 78 L HN 0.028 nan 8.230 nan 0.000 0.437 79 L N -0.803 120.404 121.223 -0.028 0.000 2.027 79 L HA -0.236 4.104 4.340 -0.001 0.000 0.206 79 L C 2.450 179.299 176.870 -0.035 0.000 1.074 79 L CA 1.023 55.836 54.840 -0.046 0.000 0.745 79 L CB -0.219 41.794 42.059 -0.077 0.000 0.898 79 L HN 0.201 nan 8.230 nan 0.000 0.433 80 L N -0.400 120.809 121.223 -0.023 0.000 2.131 80 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 80 L C 2.000 178.867 176.870 -0.005 0.000 1.092 80 L CA 1.490 56.323 54.840 -0.011 0.000 0.759 80 L CB -0.601 41.461 42.059 0.005 0.000 0.903 80 L HN 0.216 nan 8.230 nan 0.000 0.435 81 D N -0.610 119.790 120.400 0.001 0.000 2.182 81 D HA -0.198 4.442 4.640 -0.001 0.000 0.201 81 D C 1.507 177.805 176.300 -0.002 0.000 0.986 81 D CA 0.947 54.951 54.000 0.006 0.000 0.847 81 D CB 0.110 40.918 40.800 0.014 0.000 0.942 81 D HN 0.284 nan 8.370 nan 0.000 0.467 82 E N 0.175 120.367 120.200 -0.013 0.000 2.499 82 E HA 0.098 4.448 4.350 -0.001 0.000 0.207 82 E C -0.435 176.146 176.600 -0.032 0.000 1.034 82 E CA -0.201 56.185 56.400 -0.024 0.000 1.098 82 E CB -0.943 28.737 29.700 -0.034 0.000 1.148 82 E HN 0.119 nan 8.360 nan 0.000 0.447 83 N N 1.256 119.942 118.700 -0.024 0.000 2.707 83 N HA -0.200 4.540 4.740 -0.001 0.000 0.253 83 N C -0.765 174.722 175.510 -0.038 0.000 0.998 83 N CA 0.200 53.234 53.050 -0.026 0.000 0.751 83 N CB -0.066 38.408 38.487 -0.022 0.000 0.920 83 N HN 0.263 nan 8.380 nan 0.000 0.539 84 E N 0.082 120.255 120.200 -0.045 0.000 2.259 84 E HA 0.444 4.794 4.350 -0.001 0.000 0.257 84 E C -0.102 176.466 176.600 -0.054 0.000 0.998 84 E CA -0.625 55.739 56.400 -0.061 0.000 0.866 84 E CB 1.326 30.979 29.700 -0.078 0.000 1.220 84 E HN 0.192 nan 8.360 nan 0.000 0.415 85 I N 0.121 120.651 120.570 -0.067 0.000 2.707 85 I HA 0.294 4.464 4.170 -0.001 0.000 0.309 85 I C -0.670 175.404 176.117 -0.072 0.000 1.001 85 I CA -0.813 60.455 61.300 -0.053 0.000 1.129 85 I CB 1.878 39.852 38.000 -0.042 0.000 1.308 85 I HN 0.097 nan 8.210 nan 0.000 0.466 86 V N 5.589 125.476 119.914 -0.046 0.000 2.808 86 V HA 0.469 4.589 4.120 -0.001 0.000 0.308 86 V C -2.370 173.733 176.094 0.015 0.000 1.099 86 V CA -1.515 60.752 62.300 -0.055 0.000 0.920 86 V CB 2.326 34.093 31.823 -0.092 0.000 1.014 86 V HN 0.625 nan 8.190 nan 0.000 0.425 87 P HA 0.260 nan 4.420 nan 0.000 0.268 87 P C 0.003 177.405 177.300 0.170 0.000 1.204 87 P CA 0.079 63.261 63.100 0.137 0.000 0.768 87 P CB 0.697 32.588 31.700 0.318 0.000 0.842 88 S N -1.036 114.582 115.700 -0.137 0.000 2.820 88 S HA 0.210 4.680 4.470 -0.001 0.000 0.265 88 S C 0.217 174.548 174.600 -0.448 0.000 1.043 88 S CA -0.268 57.844 58.200 -0.147 0.000 1.245 88 S CB -0.289 62.883 63.200 -0.046 0.000 1.187 88 S HN 0.577 nan 8.310 nan 0.000 0.673 89 T N -1.355 112.709 114.554 -0.816 0.000 2.916 89 T HA 0.482 4.831 4.350 -0.001 0.000 0.305 89 T C 0.979 175.126 174.700 -0.922 0.000 1.119 89 T CA -0.063 61.633 62.100 -0.673 0.000 1.008 89 T CB 1.308 69.962 68.868 -0.358 0.000 1.129 89 T HN -0.100 nan 8.240 nan 0.000 0.480 90 T N 0.893 115.148 114.554 -0.498 0.000 2.680 90 T HA -0.224 4.126 4.350 -0.001 0.000 0.268 90 T C 1.550 176.150 174.700 -0.167 0.000 1.033 90 T CA 2.041 64.016 62.100 -0.208 0.000 1.152 90 T CB -0.567 68.259 68.868 -0.070 0.000 0.859 90 T HN 0.808 nan 8.240 nan 0.000 0.452 91 E N 0.891 120.981 120.200 -0.183 0.000 2.049 91 E HA -0.210 4.140 4.350 -0.001 0.000 0.198 91 E C 2.367 178.893 176.600 -0.123 0.000 1.007 91 E CA 1.576 57.902 56.400 -0.123 0.000 0.809 91 E CB -0.091 29.542 29.700 -0.112 0.000 0.749 91 E HN 0.679 nan 8.360 nan 0.000 0.450 92 E N -0.521 119.565 120.200 -0.190 0.000 2.208 92 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 92 E C 1.900 178.577 176.600 0.128 0.000 0.988 92 E CA 0.537 56.902 56.400 -0.058 0.000 0.828 92 E CB -0.096 29.601 29.700 -0.004 0.000 0.763 92 E HN 0.257 nan 8.360 nan 0.000 0.478 93 F N 0.952 120.953 119.950 0.085 0.000 2.206 93 F HA -0.032 4.495 4.527 -0.000 0.000 0.298 93 F C 2.097 177.992 175.800 0.160 0.000 1.090 93 F CA 0.569 58.639 58.000 0.117 0.000 1.323 93 F CB -0.701 38.314 39.000 0.025 0.000 1.028 93 F HN -0.045 nan 8.300 nan 0.000 0.492 94 L N 0.007 121.385 121.223 0.259 0.000 2.027 94 L HA -0.210 4.130 4.340 -0.001 0.000 0.206 94 L C 2.547 179.545 176.870 0.213 0.000 1.074 94 L CA 1.494 56.499 54.840 0.275 0.000 0.745 94 L CB -0.681 41.451 42.059 0.122 0.000 0.898 94 L HN 0.070 nan 8.230 nan 0.000 0.433 95 K N -0.327 120.072 120.400 -0.002 0.000 2.113 95 K HA -0.228 4.091 4.320 -0.001 0.000 0.208 95 K C 1.749 178.203 176.600 -0.245 0.000 1.047 95 K CA 1.897 58.047 56.287 -0.228 0.000 0.928 95 K CB -0.107 32.107 32.500 -0.477 0.000 0.716 95 K HN 0.318 nan 8.250 nan 0.000 0.446 96 Y N -0.477 119.885 120.300 0.104 0.000 2.462 96 Y HA 0.055 4.604 4.550 -0.001 0.000 0.253 96 Y C 0.941 176.938 175.900 0.160 0.000 1.095 96 Y CA -0.583 57.587 58.100 0.116 0.000 1.283 96 Y CB 0.255 38.742 38.460 0.046 0.000 1.138 96 Y HN 0.192 nan 8.280 nan 0.000 0.522 97 H N 1.547 120.718 119.070 0.169 0.000 2.757 97 H HA 0.277 4.833 4.556 -0.001 0.000 0.370 97 H C -0.742 174.529 175.328 -0.095 0.000 1.172 97 H CA 0.187 56.253 56.048 0.031 0.000 1.426 97 H CB 0.791 30.581 29.762 0.046 0.000 1.438 97 H HN -0.049 nan 8.280 nan 0.000 0.612 98 K N 2.426 122.678 120.400 -0.247 0.000 2.535 98 K HA 0.142 4.462 4.320 -0.001 0.000 0.251 98 K C -0.282 176.203 176.600 -0.191 0.000 0.942 98 K CA -0.686 55.303 56.287 -0.496 0.000 0.798 98 K CB 1.694 33.857 32.500 -0.560 0.000 1.267 98 K HN 0.844 nan 8.250 nan 0.000 0.434 99 F N -0.448 119.527 119.950 0.042 0.000 2.732 99 F HA -0.332 4.195 4.527 -0.001 0.000 0.443 99 F C 0.571 176.440 175.800 0.115 0.000 0.572 99 F CA 0.374 58.428 58.000 0.089 0.000 1.050 99 F CB -1.300 37.772 39.000 0.120 0.000 1.665 99 F HN 0.436 nan 8.300 nan 0.000 0.278 100 I N 1.609 122.360 120.570 0.302 0.000 2.315 100 I HA 0.374 4.543 4.170 -0.001 0.000 0.291 100 I C 0.372 176.642 176.117 0.255 0.000 1.006 100 I CA 0.060 61.504 61.300 0.240 0.000 1.265 100 I CB 1.288 39.398 38.000 0.183 0.000 1.387 100 I HN -0.017 nan 8.210 nan 0.000 0.475 101 T N 2.591 117.246 114.554 0.167 0.000 2.887 101 T HA 0.551 4.901 4.350 -0.001 0.000 0.288 101 T C -0.430 174.306 174.700 0.060 0.000 1.021 101 T CA -1.095 61.090 62.100 0.142 0.000 1.000 101 T CB 1.687 70.639 68.868 0.140 0.000 1.034 101 T HN 0.415 nan 8.240 nan 0.000 0.467 102 E N 0.750 120.965 120.200 0.025 0.000 2.250 102 E HA 0.539 4.888 4.350 -0.001 0.000 0.265 102 E C -1.000 175.575 176.600 -0.043 0.000 1.033 102 E CA -0.874 55.505 56.400 -0.036 0.000 0.888 102 E CB 0.862 30.534 29.700 -0.047 0.000 1.151 102 E HN 0.543 nan 8.360 nan 0.000 0.412 103 D N 0.763 121.087 120.400 -0.126 0.000 2.478 103 D HA 0.188 4.827 4.640 -0.001 0.000 0.240 103 D C -2.188 173.987 176.300 -0.208 0.000 1.364 103 D CA -2.035 51.888 54.000 -0.130 0.000 0.987 103 D CB 1.618 42.336 40.800 -0.136 0.000 1.328 103 D HN 0.012 nan 8.370 nan 0.000 0.584 104 P HA -0.141 nan 4.420 nan 0.000 0.219 104 P C 0.567 177.725 177.300 -0.237 0.000 1.144 104 P CA 1.094 64.097 63.100 -0.161 0.000 0.806 104 P CB 0.360 32.015 31.700 -0.076 0.000 0.771 105 K N -0.957 119.338 120.400 -0.175 0.000 2.525 105 K HA 0.152 4.471 4.320 -0.001 0.000 0.192 105 K C 1.783 178.129 176.600 -0.424 0.000 1.029 105 K CA 0.598 56.826 56.287 -0.099 0.000 1.029 105 K CB -0.358 32.217 32.500 0.125 0.000 0.814 105 K HN 0.067 nan 8.250 nan 0.000 0.503 106 A N 1.802 124.137 122.820 -0.808 0.000 2.123 106 A HA -0.114 4.206 4.320 -0.001 0.000 0.214 106 A C 1.776 178.873 177.584 -0.812 0.000 1.152 106 A CA 0.612 51.800 52.037 -1.414 0.000 0.728 106 A CB -0.258 17.831 19.000 -1.517 0.000 0.814 106 A HN 0.354 nan 8.150 nan 0.000 0.464 107 K N -1.100 118.817 120.400 -0.806 0.000 2.218 107 K HA -0.208 4.111 4.320 -0.001 0.000 0.205 107 K C 0.923 177.155 176.600 -0.614 0.000 1.046 107 K CA 1.784 57.520 56.287 -0.919 0.000 0.933 107 K CB -0.531 30.864 32.500 -1.841 0.000 0.728 107 K HN 0.511 nan 8.250 nan 0.000 0.454 108 Y N -0.558 119.636 120.300 -0.177 0.000 2.478 108 Y HA 0.165 4.715 4.550 -0.001 0.000 0.261 108 Y C 0.707 176.718 175.900 0.185 0.000 1.127 108 Y CA -1.216 56.889 58.100 0.008 0.000 1.288 108 Y CB -0.215 38.257 38.460 0.019 0.000 1.084 108 Y HN 0.009 nan 8.280 nan 0.000 0.530 109 W N 0.856 122.199 121.300 0.072 0.000 2.042 109 W HA 0.215 4.874 4.660 -0.000 0.000 0.358 109 W C 1.034 177.590 176.519 0.062 0.000 1.325 109 W CA -0.839 56.539 57.345 0.056 0.000 1.311 109 W CB -0.140 29.331 29.460 0.018 0.000 1.210 109 W HN -0.308 nan 8.180 nan 0.000 0.620 110 T N 1.272 116.011 114.554 0.308 0.000 2.899 110 T HA 0.031 4.380 4.350 -0.001 0.000 0.284 110 T C 0.972 175.793 174.700 0.201 0.000 1.004 110 T CA -0.452 61.763 62.100 0.192 0.000 1.043 110 T CB 0.687 69.623 68.868 0.112 0.000 1.013 110 T HN 0.194 nan 8.240 nan 0.000 0.518 111 D N 1.932 122.428 120.400 0.160 0.000 2.117 111 D HA -0.069 4.570 4.640 -0.001 0.000 0.197 111 D C 1.956 178.352 176.300 0.160 0.000 0.987 111 D CA 1.309 55.406 54.000 0.163 0.000 0.829 111 D CB 0.029 40.908 40.800 0.132 0.000 0.961 111 D HN 0.557 nan 8.370 nan 0.000 0.460 112 E N 0.632 120.906 120.200 0.124 0.000 2.085 112 E HA -0.134 4.215 4.350 -0.001 0.000 0.194 112 E C 1.587 178.250 176.600 0.106 0.000 0.994 112 E CA 1.008 57.473 56.400 0.108 0.000 0.801 112 E CB -0.164 29.584 29.700 0.081 0.000 0.743 112 E HN 0.252 nan 8.360 nan 0.000 0.453 113 D N -0.339 120.114 120.400 0.088 0.000 2.219 113 D HA -0.082 4.557 4.640 -0.001 0.000 0.205 113 D C 1.907 178.291 176.300 0.140 0.000 0.970 113 D CA 0.550 54.559 54.000 0.015 0.000 0.851 113 D CB -0.050 40.660 40.800 -0.150 0.000 0.943 113 D HN 0.171 nan 8.370 nan 0.000 0.488 114 L N -0.153 121.235 121.223 0.277 0.000 2.023 114 L HA -0.149 4.191 4.340 -0.001 0.000 0.205 114 L C 2.227 179.215 176.870 0.196 0.000 1.073 114 L CA 0.419 55.418 54.840 0.264 0.000 0.745 114 L CB -0.309 41.934 42.059 0.307 0.000 0.900 114 L HN 0.026 nan 8.230 nan 0.000 0.435 115 L N 0.051 121.432 121.223 0.264 0.000 2.021 115 L HA -0.294 4.046 4.340 -0.001 0.000 0.215 115 L C 2.505 179.459 176.870 0.140 0.000 1.074 115 L CA 1.789 56.782 54.840 0.256 0.000 0.760 115 L CB -0.752 41.415 42.059 0.180 0.000 0.889 115 L HN 0.263 nan 8.230 nan 0.000 0.433 116 E N -1.052 119.196 120.200 0.079 0.000 2.051 116 E HA -0.213 4.136 4.350 -0.001 0.000 0.192 116 E C 2.253 178.859 176.600 0.009 0.000 0.991 116 E CA 1.453 57.870 56.400 0.028 0.000 0.799 116 E CB -0.063 29.692 29.700 0.092 0.000 0.748 116 E HN 0.630 nan 8.360 nan 0.000 0.449 117 S N -0.080 115.611 115.700 -0.015 0.000 2.419 117 S HA -0.148 4.321 4.470 -0.001 0.000 0.233 117 S C 1.696 176.227 174.600 -0.116 0.000 1.016 117 S CA 0.795 58.951 58.200 -0.074 0.000 0.974 117 S CB -0.361 62.813 63.200 -0.044 0.000 0.786 117 S HN 0.137 nan 8.310 nan 0.000 0.492 118 F N 1.383 121.414 119.950 0.135 0.000 2.335 118 F HA 0.385 4.911 4.527 -0.001 0.000 0.296 118 F C 2.053 177.995 175.800 0.237 0.000 1.091 118 F CA -0.535 57.583 58.000 0.197 0.000 1.399 118 F CB -0.533 38.608 39.000 0.235 0.000 1.067 118 F HN 0.171 nan 8.300 nan 0.000 0.520 119 I N -0.797 119.886 120.570 0.188 0.000 2.286 119 I HA -0.252 3.917 4.170 -0.001 0.000 0.248 119 I C 2.137 178.283 176.117 0.050 0.000 1.115 119 I CA 0.858 62.150 61.300 -0.014 0.000 1.392 119 I CB -0.410 37.309 38.000 -0.469 0.000 1.065 119 I HN -0.094 nan 8.210 nan 0.000 0.418 120 V N 0.258 120.210 119.914 0.064 0.000 2.453 120 V HA -0.229 3.890 4.120 -0.001 0.000 0.247 120 V C 1.907 178.060 176.094 0.100 0.000 1.048 120 V CA 1.698 64.045 62.300 0.079 0.000 1.049 120 V CB -0.594 31.270 31.823 0.068 0.000 0.672 120 V HN 0.346 nan 8.190 nan 0.000 0.457 121 D N -0.172 120.299 120.400 0.118 0.000 2.144 121 D HA -0.107 4.532 4.640 -0.001 0.000 0.200 121 D C 1.928 178.220 176.300 -0.013 0.000 0.978 121 D CA 1.311 55.348 54.000 0.061 0.000 0.833 121 D CB -0.208 40.610 40.800 0.030 0.000 0.961 121 D HN 0.451 nan 8.370 nan 0.000 0.470 122 F N 0.742 120.753 119.950 0.101 0.000 2.234 122 F HA 0.004 4.531 4.527 -0.001 0.000 0.296 122 F C 2.563 178.391 175.800 0.046 0.000 1.089 122 F CA 0.665 58.699 58.000 0.057 0.000 1.343 122 F CB -0.041 38.953 39.000 -0.010 0.000 1.040 122 F HN -0.113 nan 8.300 nan 0.000 0.498 123 Q N -0.078 119.835 119.800 0.189 0.000 2.079 123 Q HA -0.171 4.169 4.340 -0.001 0.000 0.200 123 Q C 2.512 178.567 176.000 0.093 0.000 0.974 123 Q CA 1.362 57.232 55.803 0.111 0.000 0.840 123 Q CB -0.373 28.410 28.738 0.074 0.000 0.898 123 Q HN 0.431 nan 8.270 nan 0.000 0.430 124 A N 0.796 123.673 122.820 0.094 0.000 1.902 124 A HA -0.269 4.050 4.320 -0.001 0.000 0.217 124 A C 1.936 179.685 177.584 0.274 0.000 1.181 124 A CA 1.515 53.631 52.037 0.131 0.000 0.623 124 A CB -0.545 18.563 19.000 0.180 0.000 0.818 124 A HN 0.352 nan 8.150 nan 0.000 0.443 125 Q N -0.703 119.237 119.800 0.233 0.000 2.135 125 Q HA -0.186 4.153 4.340 -0.001 0.000 0.204 125 Q C 1.566 177.747 176.000 0.301 0.000 0.981 125 Q CA 1.469 57.433 55.803 0.268 0.000 0.856 125 Q CB -0.147 28.661 28.738 0.116 0.000 0.902 125 Q HN 0.614 nan 8.270 nan 0.000 0.425 126 N N -0.212 118.621 118.700 0.222 0.000 2.459 126 N HA -0.058 4.681 4.740 -0.001 0.000 0.181 126 N C 1.447 177.052 175.510 0.159 0.000 1.046 126 N CA 0.794 53.974 53.050 0.217 0.000 0.904 126 N CB 0.002 38.599 38.487 0.184 0.000 0.964 126 N HN 0.316 nan 8.380 nan 0.000 0.444 127 M N -0.959 118.674 119.600 0.056 0.000 2.117 127 M HA -0.124 4.356 4.480 -0.001 0.000 0.262 127 M C 1.297 177.468 176.300 -0.214 0.000 1.065 127 M CA 1.490 56.701 55.300 -0.148 0.000 1.114 127 M CB -0.442 31.940 32.600 -0.362 0.000 1.361 127 M HN 0.047 nan 8.290 nan 0.000 0.408 128 F N 0.154 120.183 119.950 0.131 0.000 2.234 128 F HA -0.036 4.490 4.527 -0.000 0.000 0.296 128 F C 2.180 178.048 175.800 0.113 0.000 1.089 128 F CA 0.810 58.888 58.000 0.129 0.000 1.343 128 F CB -0.442 38.653 39.000 0.158 0.000 1.040 128 F HN -0.007 nan 8.300 nan 0.000 0.498 129 I N -0.569 120.174 120.570 0.288 0.000 2.202 129 I HA -0.281 3.889 4.170 -0.001 0.000 0.242 129 I C 2.455 178.650 176.117 0.131 0.000 1.091 129 I CA 1.396 62.824 61.300 0.213 0.000 1.368 129 I CB -0.707 37.441 38.000 0.246 0.000 1.058 129 I HN 0.078 nan 8.210 nan 0.000 0.410 130 T N 0.742 115.358 114.554 0.104 0.000 2.597 130 T HA -0.236 4.114 4.350 -0.001 0.000 0.267 130 T C 2.014 176.707 174.700 -0.012 0.000 1.053 130 T CA 1.574 63.668 62.100 -0.011 0.000 1.165 130 T CB -0.198 68.670 68.868 0.001 0.000 0.863 130 T HN 0.270 nan 8.240 nan 0.000 0.427 131 R N 0.731 121.244 120.500 0.021 0.000 2.120 131 R HA 0.044 4.384 4.340 -0.001 0.000 0.234 131 R C 2.626 178.954 176.300 0.046 0.000 1.123 131 R CA 1.214 57.331 56.100 0.028 0.000 0.975 131 R CB -0.490 29.836 30.300 0.044 0.000 0.866 131 R HN 0.406 nan 8.270 nan 0.000 0.446 132 A N 1.370 124.235 122.820 0.074 0.000 1.929 132 A HA -0.051 4.268 4.320 -0.001 0.000 0.216 132 A C 2.194 179.791 177.584 0.022 0.000 1.176 132 A CA 0.735 52.809 52.037 0.061 0.000 0.628 132 A CB -0.320 18.733 19.000 0.088 0.000 0.816 132 A HN 0.122 nan 8.150 nan 0.000 0.444 133 I N -0.409 120.166 120.570 0.008 0.000 2.163 133 I HA -0.307 3.862 4.170 -0.001 0.000 0.243 133 I C 2.511 178.615 176.117 -0.021 0.000 1.085 133 I CA 1.753 63.044 61.300 -0.016 0.000 1.347 133 I CB -0.277 37.686 38.000 -0.060 0.000 1.044 133 I HN 0.281 nan 8.210 nan 0.000 0.408 134 K N 0.675 121.061 120.400 -0.024 0.000 2.026 134 K HA -0.130 4.190 4.320 -0.001 0.000 0.208 134 K C 2.077 178.668 176.600 -0.016 0.000 1.048 134 K CA 1.312 57.586 56.287 -0.021 0.000 0.929 134 K CB -0.213 32.275 32.500 -0.021 0.000 0.713 134 K HN 0.219 nan 8.250 nan 0.000 0.439 135 L N 0.371 121.588 121.223 -0.009 0.000 2.083 135 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 135 L C 2.508 179.355 176.870 -0.038 0.000 1.083 135 L CA 1.197 56.026 54.840 -0.017 0.000 0.752 135 L CB -0.526 41.531 42.059 -0.004 0.000 0.899 135 L HN 0.209 nan 8.230 nan 0.000 0.433 136 A N 0.281 123.079 122.820 -0.036 0.000 1.898 136 A HA -0.220 4.099 4.320 -0.001 0.000 0.216 136 A C 2.048 179.578 177.584 -0.089 0.000 1.181 136 A CA 2.083 54.085 52.037 -0.060 0.000 0.620 136 A CB -0.777 18.202 19.000 -0.035 0.000 0.819 136 A HN 0.503 nan 8.150 nan 0.000 0.442 137 N N -0.580 118.090 118.700 -0.050 0.000 2.120 137 N HA -0.144 4.596 4.740 -0.001 0.000 0.188 137 N C 1.860 177.333 175.510 -0.062 0.000 1.024 137 N CA 1.326 54.353 53.050 -0.039 0.000 0.852 137 N CB -0.139 38.356 38.487 0.013 0.000 1.003 137 N HN 0.427 nan 8.380 nan 0.000 0.424 138 K N 1.140 121.510 120.400 -0.049 0.000 2.044 138 K HA -0.174 4.146 4.320 -0.001 0.000 0.210 138 K C 1.188 177.740 176.600 -0.079 0.000 1.049 138 K CA 1.371 57.630 56.287 -0.046 0.000 0.927 138 K CB -0.025 32.456 32.500 -0.032 0.000 0.713 138 K HN 0.331 nan 8.250 nan 0.000 0.443 139 E N 0.452 120.587 120.200 -0.107 0.000 2.511 139 E HA -0.066 4.283 4.350 -0.001 0.000 0.196 139 E C -0.696 175.767 176.600 -0.229 0.000 1.066 139 E CA 0.067 56.388 56.400 -0.132 0.000 0.871 139 E CB 0.148 29.779 29.700 -0.114 0.000 0.863 139 E HN 0.251 nan 8.360 nan 0.000 0.520 140 E N 0.752 120.754 120.200 -0.329 0.000 2.297 140 E HA -0.233 4.117 4.350 -0.001 0.000 0.228 140 E C -0.734 175.324 176.600 -0.904 0.000 1.213 140 E CA 0.404 56.346 56.400 -0.763 0.000 0.712 140 E CB -1.185 28.179 29.700 -0.560 0.000 1.202 140 E HN 0.212 nan 8.360 nan 0.000 0.376 141 K N 0.531 120.612 120.400 -0.531 0.000 2.265 141 K HA 0.186 4.506 4.320 -0.001 0.000 0.242 141 K C 0.477 176.933 176.600 -0.240 0.000 1.137 141 K CA -0.299 55.784 56.287 -0.340 0.000 1.082 141 K CB 0.100 32.495 32.500 -0.174 0.000 1.731 141 K HN 0.142 nan 8.250 nan 0.000 0.392 142 F N 0.787 120.738 119.950 0.003 0.000 2.075 142 F HA -0.258 4.268 4.527 -0.001 0.000 0.297 142 F C 2.499 178.305 175.800 0.011 0.000 1.113 142 F CA 1.197 59.200 58.000 0.006 0.000 1.218 142 F CB -0.202 38.802 39.000 0.006 0.000 0.984 142 F HN 0.471 nan 8.300 nan 0.000 0.472 143 A N 0.174 123.115 122.820 0.202 0.000 1.933 143 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 143 A C 2.069 179.702 177.584 0.082 0.000 1.175 143 A CA 1.538 53.648 52.037 0.122 0.000 0.628 143 A CB -1.049 18.009 19.000 0.096 0.000 0.814 143 A HN 0.374 nan 8.150 nan 0.000 0.444 144 L N -0.062 121.191 121.223 0.049 0.000 2.012 144 L HA -0.121 4.218 4.340 -0.001 0.000 0.210 144 L C 2.608 179.500 176.870 0.036 0.000 1.073 144 L CA 2.381 57.237 54.840 0.026 0.000 0.748 144 L CB -0.926 41.126 42.059 -0.012 0.000 0.891 144 L HN 0.339 nan 8.230 nan 0.000 0.431 145 A N -0.453 122.391 122.820 0.039 0.000 1.902 145 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 145 A C 2.474 180.096 177.584 0.063 0.000 1.181 145 A CA 1.907 53.970 52.037 0.043 0.000 0.623 145 A CB -1.255 17.775 19.000 0.049 0.000 0.818 145 A HN 0.610 nan 8.150 nan 0.000 0.443 146 A N -0.454 122.416 122.820 0.084 0.000 1.908 146 A HA 0.076 4.395 4.320 -0.001 0.000 0.218 146 A C 2.410 180.048 177.584 0.091 0.000 1.181 146 A CA 2.019 54.108 52.037 0.086 0.000 0.627 146 A CB -1.404 17.649 19.000 0.088 0.000 0.818 146 A HN 0.760 nan 8.150 nan 0.000 0.445 147 G N -0.776 108.079 108.800 0.091 0.000 2.422 147 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.218 147 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.218 147 G C 1.397 176.354 174.900 0.095 0.000 1.146 147 G CA 1.268 46.435 45.100 0.111 0.000 0.769 147 G HN 0.369 nan 8.290 nan 0.000 0.547 148 V N 0.329 120.284 119.914 0.069 0.000 2.871 148 V HA -0.054 4.066 4.120 -0.001 0.000 0.256 148 V C 2.846 178.990 176.094 0.083 0.000 1.082 148 V CA 0.698 63.031 62.300 0.056 0.000 1.105 148 V CB 0.295 32.145 31.823 0.046 0.000 0.713 148 V HN 0.222 nan 8.190 nan 0.000 0.473 149 V N -0.020 119.947 119.914 0.089 0.000 2.343 149 V HA -0.264 3.856 4.120 -0.001 0.000 0.247 149 V C 2.476 178.675 176.094 0.176 0.000 1.051 149 V CA 2.114 64.487 62.300 0.122 0.000 1.036 149 V CB -0.401 31.475 31.823 0.088 0.000 0.654 149 V HN 0.594 nan 8.190 nan 0.000 0.451 150 E N -0.433 119.848 120.200 0.135 0.000 2.058 150 E HA -0.277 4.073 4.350 -0.001 0.000 0.194 150 E C 2.142 178.774 176.600 0.053 0.000 0.997 150 E CA 1.668 58.154 56.400 0.144 0.000 0.801 150 E CB -0.162 29.661 29.700 0.204 0.000 0.746 150 E HN 0.437 nan 8.360 nan 0.000 0.450 151 L N 0.248 121.400 121.223 -0.118 0.000 2.093 151 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 151 L C 2.128 178.984 176.870 -0.022 0.000 1.085 151 L CA 1.625 56.255 54.840 -0.350 0.000 0.755 151 L CB -0.703 41.111 42.059 -0.408 0.000 0.904 151 L HN 0.202 nan 8.230 nan 0.000 0.435 152 Y N 0.027 120.315 120.300 -0.020 0.000 2.128 152 Y HA -0.139 4.411 4.550 -0.001 0.000 0.284 152 Y C 2.240 178.163 175.900 0.038 0.000 1.154 152 Y CA 2.047 60.164 58.100 0.028 0.000 1.149 152 Y CB -0.725 37.754 38.460 0.032 0.000 0.976 152 Y HN 0.184 nan 8.280 nan 0.000 0.505 153 G N -0.998 107.798 108.800 -0.005 0.000 2.402 153 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.216 153 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.216 153 G C 1.508 176.378 174.900 -0.050 0.000 1.162 153 G CA 0.913 45.976 45.100 -0.061 0.000 0.777 153 G HN 0.588 nan 8.290 nan 0.000 0.539 154 Y N 2.245 122.503 120.300 -0.070 0.000 2.165 154 Y HA -0.158 4.392 4.550 -0.001 0.000 0.286 154 Y C 2.589 178.422 175.900 -0.110 0.000 1.155 154 Y CA 1.904 59.983 58.100 -0.036 0.000 1.164 154 Y CB -0.410 38.078 38.460 0.047 0.000 0.978 154 Y HN 0.147 nan 8.280 nan 0.000 0.513 155 N N 0.095 118.664 118.700 -0.219 0.000 2.104 155 N HA -0.168 4.572 4.740 -0.001 0.000 0.190 155 N C 1.684 176.985 175.510 -0.349 0.000 1.024 155 N CA 1.498 54.399 53.050 -0.248 0.000 0.853 155 N CB -0.617 37.884 38.487 0.024 0.000 1.008 155 N HN 0.296 nan 8.380 nan 0.000 0.424 156 L N 1.504 122.526 121.223 -0.336 0.000 1.994 156 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 156 L C 2.367 179.087 176.870 -0.250 0.000 1.071 156 L CA 1.479 56.148 54.840 -0.285 0.000 0.745 156 L CB -1.154 40.723 42.059 -0.304 0.000 0.892 156 L HN 0.263 nan 8.230 nan 0.000 0.431 157 Q N -0.626 119.031 119.800 -0.238 0.000 2.142 157 Q HA -0.265 4.074 4.340 -0.001 0.000 0.213 157 Q C 2.190 178.027 176.000 -0.272 0.000 1.004 157 Q CA 2.643 58.325 55.803 -0.202 0.000 0.883 157 Q CB -0.240 28.397 28.738 -0.168 0.000 0.939 157 Q HN 0.385 nan 8.270 nan 0.000 0.413 158 V N 0.535 120.155 119.914 -0.490 0.000 2.358 158 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 158 V C 2.254 178.088 176.094 -0.434 0.000 1.047 158 V CA 1.537 63.490 62.300 -0.579 0.000 1.035 158 V CB -0.439 30.706 31.823 -1.130 0.000 0.658 158 V HN 0.336 nan 8.190 nan 0.000 0.452 159 I N -0.605 119.730 120.570 -0.391 0.000 2.208 159 I HA -0.260 3.910 4.170 -0.001 0.000 0.245 159 I C 2.784 178.799 176.117 -0.170 0.000 1.097 159 I CA 1.596 62.751 61.300 -0.242 0.000 1.363 159 I CB -0.453 37.452 38.000 -0.158 0.000 1.051 159 I HN 0.166 nan 8.210 nan 0.000 0.413 160 R N 0.620 121.038 120.500 -0.137 0.000 2.096 160 R HA -0.138 4.202 4.340 -0.001 0.000 0.235 160 R C 1.996 178.255 176.300 -0.068 0.000 1.127 160 R CA 1.265 57.319 56.100 -0.077 0.000 0.968 160 R CB -0.267 29.995 30.300 -0.063 0.000 0.861 160 R HN 0.430 nan 8.270 nan 0.000 0.440 161 N N 0.639 119.288 118.700 -0.085 0.000 2.171 161 N HA -0.083 4.656 4.740 -0.001 0.000 0.184 161 N C 1.932 177.427 175.510 -0.025 0.000 1.021 161 N CA 0.868 53.886 53.050 -0.053 0.000 0.854 161 N CB -0.239 38.237 38.487 -0.017 0.000 0.994 161 N HN 0.174 nan 8.380 nan 0.000 0.426 162 L N 0.630 121.838 121.223 -0.025 0.000 2.083 162 L HA -0.091 4.249 4.340 -0.001 0.000 0.209 162 L C 2.350 179.196 176.870 -0.041 0.000 1.083 162 L CA 1.117 55.956 54.840 -0.002 0.000 0.752 162 L CB -0.441 41.599 42.059 -0.031 0.000 0.899 162 L HN 0.111 nan 8.230 nan 0.000 0.433 163 A N 0.267 123.035 122.820 -0.087 0.000 1.897 163 A HA -0.052 4.267 4.320 -0.001 0.000 0.215 163 A C 2.430 180.060 177.584 0.078 0.000 1.181 163 A CA 1.425 53.460 52.037 -0.003 0.000 0.620 163 A CB -1.175 17.846 19.000 0.035 0.000 0.821 163 A HN 0.412 nan 8.150 nan 0.000 0.443 164 G N -0.209 108.609 108.800 0.030 0.000 2.440 164 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.218 164 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.218 164 G C 1.285 176.197 174.900 0.019 0.000 1.154 164 G CA 1.440 46.553 45.100 0.021 0.000 0.767 164 G HN 0.474 nan 8.290 nan 0.000 0.552 165 D N 0.222 120.628 120.400 0.009 0.000 2.117 165 D HA -0.028 4.612 4.640 -0.001 0.000 0.197 165 D C 2.435 178.763 176.300 0.047 0.000 0.987 165 D CA 0.444 54.452 54.000 0.013 0.000 0.829 165 D CB -0.227 40.583 40.800 0.017 0.000 0.961 165 D HN 0.277 nan 8.370 nan 0.000 0.460 166 L N -1.197 120.072 121.223 0.077 0.000 2.610 166 L HA 0.152 4.492 4.340 -0.001 0.000 0.232 166 L C 1.732 178.662 176.870 0.099 0.000 1.149 166 L CA 0.624 55.527 54.840 0.106 0.000 0.872 166 L CB -0.213 41.947 42.059 0.169 0.000 0.992 166 L HN 0.298 nan 8.230 nan 0.000 0.447 167 G N -0.393 108.454 108.800 0.077 0.000 2.258 167 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.233 167 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.233 167 G C 0.550 175.489 174.900 0.065 0.000 1.006 167 G CA -0.144 44.990 45.100 0.058 0.000 0.620 167 G HN 0.330 nan 8.290 nan 0.000 0.511 168 K N 0.412 120.880 120.400 0.113 0.000 2.488 168 K HA 0.701 5.021 4.320 -0.001 0.000 0.255 168 K C 0.196 176.868 176.600 0.120 0.000 1.036 168 K CA -0.106 56.252 56.287 0.120 0.000 0.990 168 K CB 0.771 33.388 32.500 0.195 0.000 1.304 168 K HN 0.130 nan 8.250 nan 0.000 0.505 169 S N -0.368 115.400 115.700 0.113 0.000 2.689 169 S HA 0.130 4.599 4.470 -0.001 0.000 0.306 169 S C 0.801 175.510 174.600 0.181 0.000 1.104 169 S CA -0.751 57.512 58.200 0.104 0.000 0.973 169 S CB 1.821 65.052 63.200 0.052 0.000 1.121 169 S HN 0.445 nan 8.310 nan 0.000 0.523 170 V N 2.170 122.166 119.914 0.136 0.000 2.407 170 V HA -0.120 4.000 4.120 -0.001 0.000 0.248 170 V C 2.216 178.414 176.094 0.173 0.000 1.055 170 V CA 2.640 65.040 62.300 0.168 0.000 1.049 170 V CB -0.933 30.938 31.823 0.079 0.000 0.662 170 V HN 0.928 nan 8.190 nan 0.000 0.455 171 A N -0.115 122.757 122.820 0.086 0.000 1.865 171 A HA -0.272 4.047 4.320 -0.001 0.000 0.217 171 A C 1.925 179.507 177.584 -0.004 0.000 1.191 171 A CA 2.122 54.182 52.037 0.038 0.000 0.623 171 A CB -0.974 18.034 19.000 0.013 0.000 0.826 171 A HN 0.647 nan 8.150 nan 0.000 0.444 172 D N 0.143 120.513 120.400 -0.050 0.000 2.242 172 D HA -0.167 4.472 4.640 -0.001 0.000 0.193 172 D C 0.894 176.951 176.300 -0.404 0.000 1.005 172 D CA 1.274 55.134 54.000 -0.233 0.000 0.856 172 D CB -1.035 39.557 40.800 -0.347 0.000 1.001 172 D HN 0.430 nan 8.370 nan 0.000 0.452 173 F N 0.000 119.951 119.950 0.002 0.000 2.286 173 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 173 F CA 0.000 58.002 58.000 0.003 0.000 1.383 173 F CB 0.000 39.007 39.000 0.012 0.000 1.145 173 F HN 0.000 nan 8.300 nan 0.000 0.574