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 2vjr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQDAFTKAIV AADLRGSFLS EQELNQLTNL VKESNKRLDA VNAITGNAAE DATA SEQUENCE IISDAAHKLF AEQTDLIRPG GNAYPNRRMA ACLRDMEIIL RYVSYALLAG DATA SEQUENCE DASVLEDRCL NGLKETYVAL GTPTRSVARA VQLMKETAIG YVNSPSGVTR DATA SEQUENCE GDCSALVNEA ATYFDKAAAS IA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 Q N 2.096 121.903 119.800 0.012 0.000 2.257 2 Q HA 0.523 4.863 4.340 0.001 0.000 0.262 2 Q C -1.274 174.747 176.000 0.035 0.000 0.997 2 Q CA -0.687 55.131 55.803 0.024 0.000 0.873 2 Q CB 2.125 30.875 28.738 0.020 0.000 1.312 2 Q HN 0.688 nan 8.270 nan 0.000 0.450 3 D N -0.456 119.985 120.400 0.068 0.000 2.654 3 D HA 0.427 5.067 4.640 0.001 0.000 0.255 3 D C 0.124 176.473 176.300 0.082 0.000 1.101 3 D CA -0.624 53.433 54.000 0.095 0.000 1.116 3 D CB 0.345 41.244 40.800 0.165 0.000 1.348 3 D HN 0.420 nan 8.370 nan 0.000 0.609 4 A N -1.023 121.813 122.820 0.028 0.000 2.015 4 A HA 0.012 4.332 4.320 0.001 0.000 0.219 4 A C 1.717 179.171 177.584 -0.217 0.000 1.163 4 A CA 0.882 52.831 52.037 -0.146 0.000 0.646 4 A CB -1.024 17.805 19.000 -0.286 0.000 0.806 4 A HN 0.490 nan 8.150 nan 0.000 0.448 5 F N -0.433 119.527 119.950 0.016 0.000 2.118 5 F HA -0.048 4.480 4.527 0.001 0.000 0.293 5 F C 2.733 178.537 175.800 0.007 0.000 1.102 5 F CA 1.561 59.569 58.000 0.012 0.000 1.247 5 F CB -1.092 37.914 39.000 0.010 0.000 1.017 5 F HN 0.041 nan 8.300 nan 0.000 0.475 6 T N 0.302 114.988 114.554 0.221 0.000 2.737 6 T HA -0.268 4.082 4.350 0.001 0.000 0.269 6 T C 2.029 176.767 174.700 0.063 0.000 1.040 6 T CA 1.664 63.831 62.100 0.110 0.000 1.142 6 T CB -0.280 68.639 68.868 0.085 0.000 0.861 6 T HN 0.144 nan 8.240 nan 0.000 0.456 7 K N 0.521 120.949 120.400 0.045 0.000 2.026 7 K HA -0.058 4.263 4.320 0.001 0.000 0.208 7 K C 2.573 179.181 176.600 0.013 0.000 1.048 7 K CA 1.207 57.505 56.287 0.018 0.000 0.929 7 K CB -0.333 32.169 32.500 0.003 0.000 0.713 7 K HN 0.287 nan 8.250 nan 0.000 0.439 8 A N 1.472 124.298 122.820 0.011 0.000 1.873 8 A HA -0.216 4.104 4.320 0.001 0.000 0.218 8 A C 2.114 179.714 177.584 0.027 0.000 1.193 8 A CA 1.871 53.916 52.037 0.014 0.000 0.629 8 A CB -0.751 18.258 19.000 0.015 0.000 0.826 8 A HN 0.350 nan 8.150 nan 0.000 0.447 9 I N -0.517 120.078 120.570 0.043 0.000 2.208 9 I HA -0.249 3.921 4.170 0.001 0.000 0.245 9 I C 2.371 178.492 176.117 0.007 0.000 1.097 9 I CA 1.334 62.651 61.300 0.028 0.000 1.363 9 I CB -0.244 37.778 38.000 0.037 0.000 1.051 9 I HN 0.183 nan 8.210 nan 0.000 0.413 10 V N 0.704 120.624 119.914 0.009 0.000 2.343 10 V HA -0.309 3.812 4.120 0.001 0.000 0.247 10 V C 2.626 178.718 176.094 -0.002 0.000 1.051 10 V CA 2.014 64.315 62.300 0.001 0.000 1.036 10 V CB -1.058 30.767 31.823 0.004 0.000 0.654 10 V HN 0.519 nan 8.190 nan 0.000 0.451 11 A N -0.130 122.691 122.820 0.002 0.000 1.898 11 A HA -0.048 4.273 4.320 0.001 0.000 0.216 11 A C 2.430 180.014 177.584 0.001 0.000 1.181 11 A CA 1.889 53.927 52.037 0.002 0.000 0.620 11 A CB -0.733 18.270 19.000 0.004 0.000 0.819 11 A HN 0.551 nan 8.150 nan 0.000 0.442 12 A N 0.321 123.142 122.820 0.002 0.000 1.883 12 A HA -0.230 4.090 4.320 0.001 0.000 0.217 12 A C 1.842 179.414 177.584 -0.019 0.000 1.186 12 A CA 2.260 54.297 52.037 0.000 0.000 0.624 12 A CB -0.808 18.195 19.000 0.005 0.000 0.822 12 A HN 0.583 nan 8.150 nan 0.000 0.444 13 D N -0.308 120.074 120.400 -0.031 0.000 2.144 13 D HA -0.126 4.515 4.640 0.001 0.000 0.199 13 D C 1.694 177.976 176.300 -0.030 0.000 0.984 13 D CA 1.152 55.125 54.000 -0.045 0.000 0.834 13 D CB -0.262 40.512 40.800 -0.044 0.000 0.955 13 D HN 0.412 nan 8.370 nan 0.000 0.465 14 L N -0.342 120.870 121.223 -0.017 0.000 2.275 14 L HA -0.002 4.338 4.340 0.001 0.000 0.215 14 L C 2.411 179.277 176.870 -0.007 0.000 1.119 14 L CA 0.706 55.539 54.840 -0.011 0.000 0.790 14 L CB -0.163 41.892 42.059 -0.006 0.000 0.919 14 L HN 0.054 nan 8.230 nan 0.000 0.443 15 R N -0.365 120.132 120.500 -0.005 0.000 2.246 15 R HA 0.100 4.441 4.340 0.001 0.000 0.199 15 R C 1.197 177.497 176.300 -0.001 0.000 0.984 15 R CA 0.632 56.733 56.100 0.002 0.000 1.015 15 R CB 0.126 30.432 30.300 0.011 0.000 0.930 15 R HN 0.381 nan 8.270 nan 0.000 0.475 16 G N 1.161 109.951 108.800 -0.017 0.000 2.182 16 G HA2 -0.235 3.726 3.960 0.001 0.000 0.248 16 G HA3 -0.235 3.726 3.960 0.001 0.000 0.248 16 G C -0.250 174.634 174.900 -0.026 0.000 1.042 16 G CA 0.273 45.356 45.100 -0.028 0.000 0.775 16 G HN 0.279 nan 8.290 nan 0.000 0.501 17 S N -1.172 114.510 115.700 -0.031 0.000 2.570 17 S HA 0.787 5.258 4.470 0.001 0.000 0.286 17 S C -0.104 174.487 174.600 -0.016 0.000 1.099 17 S CA -0.713 57.506 58.200 0.033 0.000 0.913 17 S CB 1.284 64.525 63.200 0.069 0.000 1.085 17 S HN 0.329 nan 8.310 nan 0.000 0.480 18 F N 1.449 121.406 119.950 0.011 0.000 2.450 18 F HA 0.296 4.823 4.527 0.001 0.000 0.339 18 F C 0.701 176.510 175.800 0.016 0.000 1.146 18 F CA -0.564 57.444 58.000 0.014 0.000 1.267 18 F CB 0.302 39.310 39.000 0.012 0.000 1.178 18 F HN 0.312 nan 8.300 nan 0.000 0.585 19 L N 2.328 123.666 121.223 0.191 0.000 2.525 19 L HA 0.011 4.351 4.340 0.001 0.000 0.278 19 L C 0.524 177.458 176.870 0.107 0.000 1.218 19 L CA -0.262 54.648 54.840 0.116 0.000 0.878 19 L CB 0.169 42.288 42.059 0.101 0.000 1.127 19 L HN 0.711 nan 8.230 nan 0.000 0.492 20 S N 0.938 116.682 115.700 0.074 0.000 2.549 20 S HA 0.017 4.487 4.470 0.001 0.000 0.283 20 S C 0.904 175.532 174.600 0.047 0.000 1.320 20 S CA -0.691 57.543 58.200 0.056 0.000 1.058 20 S CB 1.367 64.591 63.200 0.040 0.000 0.882 20 S HN 0.676 nan 8.310 nan 0.000 0.498 21 E N 1.239 121.462 120.200 0.038 0.000 2.208 21 E HA -0.257 4.093 4.350 0.001 0.000 0.202 21 E C 1.969 178.584 176.600 0.025 0.000 1.014 21 E CA 1.690 58.107 56.400 0.029 0.000 0.819 21 E CB -0.236 29.476 29.700 0.020 0.000 0.735 21 E HN 0.745 nan 8.360 nan 0.000 0.469 22 Q N 0.566 120.379 119.800 0.022 0.000 1.956 22 Q HA -0.253 4.087 4.340 0.001 0.000 0.208 22 Q C 2.014 178.023 176.000 0.016 0.000 0.998 22 Q CA 2.305 58.117 55.803 0.016 0.000 0.855 22 Q CB -0.294 28.452 28.738 0.014 0.000 0.928 22 Q HN 0.484 nan 8.270 nan 0.000 0.418 23 E N 0.205 120.417 120.200 0.020 0.000 2.110 23 E HA -0.154 4.196 4.350 0.001 0.000 0.193 23 E C 2.321 178.936 176.600 0.026 0.000 0.988 23 E CA 0.861 57.271 56.400 0.017 0.000 0.804 23 E CB -0.124 29.591 29.700 0.024 0.000 0.745 23 E HN 0.285 nan 8.360 nan 0.000 0.458 24 L N 1.239 122.487 121.223 0.042 0.000 2.013 24 L HA -0.258 4.082 4.340 0.001 0.000 0.212 24 L C 1.962 178.860 176.870 0.047 0.000 1.073 24 L CA 1.161 56.035 54.840 0.056 0.000 0.753 24 L CB -0.339 41.753 42.059 0.056 0.000 0.890 24 L HN 0.167 nan 8.230 nan 0.000 0.432 25 N N -0.926 117.792 118.700 0.031 0.000 2.354 25 N HA -0.132 4.609 4.740 0.001 0.000 0.179 25 N C 1.782 177.300 175.510 0.014 0.000 1.021 25 N CA 0.692 53.758 53.050 0.026 0.000 0.887 25 N CB -0.206 38.293 38.487 0.020 0.000 0.974 25 N HN 0.405 nan 8.380 nan 0.000 0.437 26 Q N 0.618 120.418 119.800 0.001 0.000 2.096 26 Q HA -0.072 4.269 4.340 0.001 0.000 0.204 26 Q C 2.067 178.039 176.000 -0.046 0.000 0.982 26 Q CA 0.971 56.760 55.803 -0.023 0.000 0.850 26 Q CB -0.310 28.407 28.738 -0.034 0.000 0.901 26 Q HN 0.426 nan 8.270 nan 0.000 0.422 27 L N 0.036 121.235 121.223 -0.041 0.000 2.156 27 L HA -0.105 4.236 4.340 0.001 0.000 0.208 27 L C 2.421 179.340 176.870 0.083 0.000 1.095 27 L CA 0.966 55.776 54.840 -0.051 0.000 0.770 27 L CB -0.477 41.605 42.059 0.039 0.000 0.914 27 L HN 0.167 nan 8.230 nan 0.000 0.439 28 T N -0.646 113.956 114.554 0.079 0.000 2.833 28 T HA -0.177 4.174 4.350 0.001 0.000 0.269 28 T C 1.807 176.545 174.700 0.063 0.000 1.054 28 T CA 1.248 63.398 62.100 0.084 0.000 1.135 28 T CB -0.259 68.645 68.868 0.059 0.000 0.869 28 T HN 0.332 nan 8.240 nan 0.000 0.466 29 N N 0.992 119.712 118.700 0.034 0.000 2.216 29 N HA -0.004 4.737 4.740 0.001 0.000 0.183 29 N C 1.993 177.519 175.510 0.027 0.000 1.017 29 N CA 0.701 53.765 53.050 0.024 0.000 0.861 29 N CB -0.173 38.318 38.487 0.007 0.000 0.986 29 N HN 0.371 nan 8.380 nan 0.000 0.428 30 L N 0.911 122.141 121.223 0.012 0.000 2.083 30 L HA -0.108 4.232 4.340 0.001 0.000 0.209 30 L C 2.090 179.022 176.870 0.102 0.000 1.083 30 L CA 0.882 55.732 54.840 0.016 0.000 0.752 30 L CB -0.104 41.890 42.059 -0.108 0.000 0.899 30 L HN -0.075 nan 8.230 nan 0.000 0.433 31 V N -0.105 119.899 119.914 0.150 0.000 2.427 31 V HA -0.270 3.851 4.120 0.001 0.000 0.248 31 V C 2.552 178.699 176.094 0.088 0.000 1.051 31 V CA 1.821 64.212 62.300 0.150 0.000 1.048 31 V CB -0.597 31.318 31.823 0.154 0.000 0.666 31 V HN 0.449 nan 8.190 nan 0.000 0.456 32 K N 0.075 120.516 120.400 0.068 0.000 2.057 32 K HA -0.174 4.146 4.320 0.001 0.000 0.207 32 K C 1.643 178.270 176.600 0.045 0.000 1.049 32 K CA 1.333 57.649 56.287 0.048 0.000 0.931 32 K CB 0.028 32.551 32.500 0.037 0.000 0.714 32 K HN 0.386 nan 8.250 nan 0.000 0.440 33 E N 0.217 120.445 120.200 0.047 0.000 2.437 33 E HA 0.001 4.352 4.350 0.001 0.000 0.189 33 E C 1.342 177.973 176.600 0.053 0.000 1.054 33 E CA 0.170 56.595 56.400 0.043 0.000 0.874 33 E CB 0.719 30.440 29.700 0.036 0.000 1.011 33 E HN 0.331 nan 8.360 nan 0.000 0.474 34 S N 0.602 116.339 115.700 0.063 0.000 2.406 34 S HA -0.064 4.406 4.470 0.001 0.000 0.228 34 S C 1.668 176.302 174.600 0.057 0.000 1.020 34 S CA 0.364 58.607 58.200 0.071 0.000 0.965 34 S CB -0.031 63.221 63.200 0.088 0.000 0.798 34 S HN 0.141 nan 8.310 nan 0.000 0.488 35 N N 2.189 120.917 118.700 0.047 0.000 2.120 35 N HA -0.028 4.713 4.740 0.001 0.000 0.188 35 N C 1.579 177.114 175.510 0.042 0.000 1.024 35 N CA 1.280 54.354 53.050 0.040 0.000 0.852 35 N CB -0.280 38.227 38.487 0.033 0.000 1.003 35 N HN 0.534 nan 8.380 nan 0.000 0.424 36 K N 0.708 121.134 120.400 0.043 0.000 2.097 36 K HA -0.075 4.246 4.320 0.001 0.000 0.206 36 K C 2.143 178.775 176.600 0.053 0.000 1.049 36 K CA 0.805 57.119 56.287 0.044 0.000 0.933 36 K CB -0.038 32.486 32.500 0.040 0.000 0.717 36 K HN 0.118 nan 8.250 nan 0.000 0.442 37 R N 1.155 121.690 120.500 0.059 0.000 2.073 37 R HA -0.098 4.243 4.340 0.001 0.000 0.234 37 R C 2.150 178.491 176.300 0.068 0.000 1.134 37 R CA 1.214 57.356 56.100 0.070 0.000 0.952 37 R CB -0.261 30.086 30.300 0.078 0.000 0.850 37 R HN 0.121 nan 8.270 nan 0.000 0.433 38 L N 0.705 121.963 121.223 0.059 0.000 2.042 38 L HA -0.228 4.113 4.340 0.001 0.000 0.210 38 L C 2.018 178.917 176.870 0.050 0.000 1.076 38 L CA 1.318 56.189 54.840 0.052 0.000 0.749 38 L CB -0.522 41.562 42.059 0.042 0.000 0.893 38 L HN 0.264 nan 8.230 nan 0.000 0.432 39 D N -0.070 120.359 120.400 0.049 0.000 2.178 39 D HA -0.125 4.516 4.640 0.001 0.000 0.202 39 D C 2.175 178.511 176.300 0.060 0.000 0.974 39 D CA 1.408 55.438 54.000 0.049 0.000 0.841 39 D CB 0.140 40.968 40.800 0.046 0.000 0.953 39 D HN 0.333 nan 8.370 nan 0.000 0.478 40 A N 0.450 123.311 122.820 0.068 0.000 1.872 40 A HA -0.092 4.229 4.320 0.001 0.000 0.214 40 A C 2.526 180.163 177.584 0.088 0.000 1.187 40 A CA 0.923 53.010 52.037 0.084 0.000 0.614 40 A CB -0.672 18.382 19.000 0.091 0.000 0.826 40 A HN 0.122 nan 8.150 nan 0.000 0.442 41 V N 1.029 120.990 119.914 0.080 0.000 2.343 41 V HA -0.253 3.868 4.120 0.001 0.000 0.247 41 V C 2.443 178.569 176.094 0.054 0.000 1.051 41 V CA 2.320 64.663 62.300 0.072 0.000 1.036 41 V CB -1.084 30.781 31.823 0.070 0.000 0.654 41 V HN 0.727 nan 8.190 nan 0.000 0.451 42 N N 0.574 119.302 118.700 0.047 0.000 2.223 42 N HA -0.128 4.613 4.740 0.001 0.000 0.185 42 N C 1.721 177.246 175.510 0.024 0.000 1.016 42 N CA 1.514 54.583 53.050 0.031 0.000 0.863 42 N CB -0.292 38.213 38.487 0.030 0.000 0.983 42 N HN 0.422 nan 8.380 nan 0.000 0.429 43 A N 0.305 123.152 122.820 0.046 0.000 1.940 43 A HA -0.090 4.231 4.320 0.001 0.000 0.219 43 A C 2.281 179.868 177.584 0.006 0.000 1.176 43 A CA 1.167 53.235 52.037 0.051 0.000 0.631 43 A CB -0.641 18.425 19.000 0.110 0.000 0.814 43 A HN 0.398 nan 8.150 nan 0.000 0.446 44 I N -1.138 119.452 120.570 0.032 0.000 2.277 44 I HA -0.159 4.011 4.170 0.001 0.000 0.243 44 I C 2.575 178.673 176.117 -0.032 0.000 1.094 44 I CA 1.536 62.847 61.300 0.019 0.000 1.393 44 I CB -0.592 37.452 38.000 0.074 0.000 1.078 44 I HN 0.217 nan 8.210 nan 0.000 0.417 45 T N 0.529 115.072 114.554 -0.017 0.000 2.720 45 T HA -0.156 4.194 4.350 0.001 0.000 0.268 45 T C 1.829 176.497 174.700 -0.054 0.000 1.037 45 T CA 1.649 63.733 62.100 -0.027 0.000 1.144 45 T CB -0.692 68.173 68.868 -0.005 0.000 0.864 45 T HN 0.578 nan 8.240 nan 0.000 0.444 46 G N 0.716 109.476 108.800 -0.066 0.000 2.559 46 G HA2 -0.100 3.860 3.960 0.001 0.000 0.216 46 G HA3 -0.100 3.860 3.960 0.001 0.000 0.216 46 G C 0.964 175.767 174.900 -0.161 0.000 1.126 46 G CA 0.361 45.409 45.100 -0.086 0.000 0.778 46 G HN 0.536 nan 8.290 nan 0.000 0.543 47 N N -0.892 117.662 118.700 -0.243 0.000 2.305 47 N HA 0.374 5.115 4.740 0.001 0.000 0.248 47 N C 1.689 177.055 175.510 -0.239 0.000 1.290 47 N CA 0.258 53.077 53.050 -0.386 0.000 0.873 47 N CB 0.877 38.756 38.487 -1.013 0.000 1.261 47 N HN 0.136 nan 8.380 nan 0.000 0.504 48 A N 1.152 123.896 122.820 -0.127 0.000 1.859 48 A HA -0.143 4.178 4.320 0.001 0.000 0.217 48 A C 2.371 179.932 177.584 -0.038 0.000 1.198 48 A CA 2.171 54.171 52.037 -0.062 0.000 0.629 48 A CB -0.977 17.997 19.000 -0.043 0.000 0.830 48 A HN 0.351 nan 8.150 nan 0.000 0.446 49 A N -0.282 122.517 122.820 -0.036 0.000 1.873 49 A HA -0.234 4.087 4.320 0.001 0.000 0.218 49 A C 2.010 179.600 177.584 0.011 0.000 1.193 49 A CA 2.425 54.459 52.037 -0.004 0.000 0.629 49 A CB -0.686 18.313 19.000 -0.002 0.000 0.826 49 A HN 0.652 nan 8.150 nan 0.000 0.447 50 E N 0.104 120.295 120.200 -0.015 0.000 2.110 50 E HA -0.155 4.195 4.350 0.001 0.000 0.193 50 E C 1.657 178.291 176.600 0.056 0.000 0.988 50 E CA 1.499 57.912 56.400 0.022 0.000 0.804 50 E CB -0.436 29.276 29.700 0.019 0.000 0.745 50 E HN 0.647 nan 8.360 nan 0.000 0.458 51 I N 0.083 120.669 120.570 0.026 0.000 2.179 51 I HA -0.258 3.912 4.170 0.001 0.000 0.242 51 I C 2.264 178.424 176.117 0.071 0.000 1.088 51 I CA 1.112 62.456 61.300 0.073 0.000 1.357 51 I CB -0.219 37.816 38.000 0.058 0.000 1.051 51 I HN 0.191 nan 8.210 nan 0.000 0.409 52 I N -0.224 120.384 120.570 0.063 0.000 2.163 52 I HA -0.308 3.863 4.170 0.001 0.000 0.240 52 I C 2.813 178.990 176.117 0.101 0.000 1.081 52 I CA 1.567 62.911 61.300 0.072 0.000 1.353 52 I CB -0.393 37.644 38.000 0.063 0.000 1.054 52 I HN 0.250 nan 8.210 nan 0.000 0.407 53 S N 0.794 116.567 115.700 0.121 0.000 2.359 53 S HA -0.324 4.147 4.470 0.001 0.000 0.223 53 S C 1.891 176.670 174.600 0.299 0.000 1.039 53 S CA 2.369 60.697 58.200 0.214 0.000 1.042 53 S CB -0.442 62.876 63.200 0.197 0.000 0.915 53 S HN 0.508 nan 8.310 nan 0.000 0.439 54 D N 0.714 121.209 120.400 0.157 0.000 2.144 54 D HA 0.029 4.669 4.640 0.001 0.000 0.199 54 D C 2.054 178.411 176.300 0.096 0.000 0.984 54 D CA 1.431 55.491 54.000 0.100 0.000 0.834 54 D CB -0.565 40.265 40.800 0.050 0.000 0.955 54 D HN 0.494 nan 8.370 nan 0.000 0.465 55 A N 0.529 123.389 122.820 0.067 0.000 1.902 55 A HA 0.026 4.347 4.320 0.001 0.000 0.217 55 A C 2.376 179.950 177.584 -0.017 0.000 1.181 55 A CA 2.293 54.336 52.037 0.010 0.000 0.623 55 A CB -1.134 17.866 19.000 0.001 0.000 0.818 55 A HN 0.329 nan 8.150 nan 0.000 0.443 56 A N -0.588 122.254 122.820 0.037 0.000 1.835 56 A HA -0.152 4.168 4.320 0.001 0.000 0.215 56 A C 1.871 179.481 177.584 0.042 0.000 1.199 56 A CA 1.985 54.021 52.037 -0.002 0.000 0.615 56 A CB -1.219 17.867 19.000 0.143 0.000 0.838 56 A HN 0.635 nan 8.150 nan 0.000 0.444 57 H N 0.056 119.188 119.070 0.102 0.000 2.297 57 H HA -0.204 4.353 4.556 0.001 0.000 0.289 57 H C 2.056 177.414 175.328 0.050 0.000 1.105 57 H CA 2.454 58.568 56.048 0.110 0.000 1.219 57 H CB -0.118 29.686 29.762 0.069 0.000 1.351 57 H HN 0.496 nan 8.280 nan 0.000 0.481 58 K N -0.350 120.122 120.400 0.120 0.000 2.097 58 K HA -0.104 4.217 4.320 0.001 0.000 0.205 58 K C 2.123 178.678 176.600 -0.075 0.000 1.050 58 K CA 1.027 57.327 56.287 0.022 0.000 0.938 58 K CB -0.227 32.272 32.500 -0.003 0.000 0.718 58 K HN 0.098 nan 8.250 nan 0.000 0.442 59 L N 0.531 121.621 121.223 -0.221 0.000 2.046 59 L HA -0.130 4.211 4.340 0.001 0.000 0.208 59 L C 1.733 178.364 176.870 -0.397 0.000 1.077 59 L CA 1.784 56.379 54.840 -0.407 0.000 0.747 59 L CB -0.371 41.256 42.059 -0.719 0.000 0.896 59 L HN 0.006 nan 8.230 nan 0.000 0.432 60 F N -0.615 119.337 119.950 0.004 0.000 2.512 60 F HA 0.213 4.741 4.527 0.001 0.000 0.296 60 F C 2.426 178.229 175.800 0.005 0.000 1.110 60 F CA 0.505 58.503 58.000 -0.003 0.000 1.446 60 F CB -1.442 37.546 39.000 -0.020 0.000 1.092 60 F HN 0.130 nan 8.300 nan 0.000 0.554 61 A N 0.364 123.268 122.820 0.139 0.000 1.892 61 A HA -0.234 4.087 4.320 0.001 0.000 0.218 61 A C 2.174 179.790 177.584 0.054 0.000 1.188 61 A CA 2.095 54.185 52.037 0.088 0.000 0.631 61 A CB -0.743 18.299 19.000 0.070 0.000 0.822 61 A HN 0.424 nan 8.150 nan 0.000 0.447 62 E N -0.950 119.262 120.200 0.020 0.000 2.112 62 E HA -0.074 4.276 4.350 0.001 0.000 0.190 62 E C 0.541 177.151 176.600 0.018 0.000 0.979 62 E CA 0.714 57.117 56.400 0.005 0.000 0.814 62 E CB 0.051 29.736 29.700 -0.026 0.000 0.762 62 E HN 0.666 nan 8.360 nan 0.000 0.460 63 Q N 0.531 120.354 119.800 0.038 0.000 2.788 63 Q HA 0.089 4.429 4.340 0.001 0.000 0.261 63 Q C 0.084 176.157 176.000 0.122 0.000 1.029 63 Q CA -0.157 55.680 55.803 0.057 0.000 0.848 63 Q CB 1.136 29.893 28.738 0.032 0.000 1.185 63 Q HN 0.155 nan 8.270 nan 0.000 0.482 64 T N -2.949 111.657 114.554 0.088 0.000 3.163 64 T HA -0.111 4.239 4.350 0.001 0.000 0.260 64 T C 0.975 175.709 174.700 0.056 0.000 1.156 64 T CA 0.924 63.075 62.100 0.085 0.000 1.072 64 T CB 0.013 68.912 68.868 0.050 0.000 0.937 64 T HN 0.394 nan 8.240 nan 0.000 0.528 65 D N 1.808 122.239 120.400 0.052 0.000 2.234 65 D HA -0.021 4.620 4.640 0.001 0.000 0.205 65 D C 1.959 178.278 176.300 0.033 0.000 0.962 65 D CA 0.324 54.338 54.000 0.024 0.000 0.855 65 D CB -0.581 40.228 40.800 0.015 0.000 0.951 65 D HN 0.417 nan 8.370 nan 0.000 0.500 66 L N 0.634 121.914 121.223 0.095 0.000 2.201 66 L HA 0.012 4.353 4.340 0.001 0.000 0.212 66 L C 2.274 179.172 176.870 0.046 0.000 1.105 66 L CA 0.811 55.724 54.840 0.121 0.000 0.775 66 L CB -0.452 41.785 42.059 0.297 0.000 0.913 66 L HN 0.118 nan 8.230 nan 0.000 0.440 67 I N -3.950 116.620 120.570 0.001 0.000 3.976 67 I HA 0.180 4.350 4.170 0.001 0.000 0.337 67 I C 0.771 176.878 176.117 -0.016 0.000 1.359 67 I CA -0.329 60.941 61.300 -0.051 0.000 1.098 67 I CB -0.015 37.889 38.000 -0.159 0.000 1.027 67 I HN 0.003 nan 8.210 nan 0.000 0.394 68 R N 2.061 122.513 120.500 -0.080 0.000 2.532 68 R HA 0.461 4.802 4.340 0.001 0.000 0.272 68 R C -2.428 173.574 176.300 -0.497 0.000 1.032 68 R CA -1.758 54.217 56.100 -0.208 0.000 1.089 68 R CB 0.216 30.431 30.300 -0.143 0.000 1.098 68 R HN -0.039 nan 8.270 nan 0.000 0.526 69 P HA -0.007 nan 4.420 nan 0.000 0.264 69 P C 0.440 177.479 177.300 -0.436 0.000 1.193 69 P CA 0.868 63.312 63.100 -1.094 0.000 0.763 69 P CB 0.640 31.886 31.700 -0.757 0.000 0.810 70 G N 1.760 110.401 108.800 -0.264 0.000 2.232 70 G HA2 -0.129 3.832 3.960 0.001 0.000 0.226 70 G HA3 -0.129 3.832 3.960 0.001 0.000 0.226 70 G C 0.514 175.386 174.900 -0.046 0.000 0.996 70 G CA -0.219 44.820 45.100 -0.101 0.000 0.626 70 G HN 0.884 nan 8.290 nan 0.000 0.509 71 G N -0.550 108.217 108.800 -0.055 0.000 2.425 71 G HA2 0.487 4.448 3.960 0.001 0.000 0.302 71 G HA3 0.487 4.448 3.960 0.001 0.000 0.302 71 G C 0.587 175.534 174.900 0.078 0.000 1.159 71 G CA 0.326 45.434 45.100 0.014 0.000 0.865 71 G HN 0.197 nan 8.290 nan 0.000 0.515 72 N N 0.655 119.399 118.700 0.074 0.000 2.515 72 N HA -0.019 4.721 4.740 0.001 0.000 0.185 72 N C 1.447 177.010 175.510 0.089 0.000 1.109 72 N CA 0.476 53.572 53.050 0.077 0.000 0.903 72 N CB 0.178 38.696 38.487 0.051 0.000 0.969 72 N HN 0.442 nan 8.380 nan 0.000 0.450 73 A N -0.007 122.870 122.820 0.095 0.000 2.708 73 A HA 0.147 4.467 4.320 0.001 0.000 0.293 73 A C -0.684 176.893 177.584 -0.011 0.000 1.303 73 A CA -0.421 51.634 52.037 0.030 0.000 0.949 73 A CB -0.263 18.740 19.000 0.005 0.000 1.121 73 A HN 0.407 nan 8.150 nan 0.000 0.542 74 Y N 0.623 120.877 120.300 -0.077 0.000 2.477 74 Y HA 0.612 5.163 4.550 0.001 0.000 0.347 74 Y C -2.783 173.090 175.900 -0.044 0.000 0.981 74 Y CA -2.096 55.958 58.100 -0.077 0.000 1.033 74 Y CB 2.385 40.805 38.460 -0.066 0.000 1.245 74 Y HN 0.154 nan 8.280 nan 0.000 0.455 75 P HA 0.157 nan 4.420 nan 0.000 0.344 75 P C -0.119 176.960 177.300 -0.369 0.000 1.321 75 P CA 0.254 62.824 63.100 -0.884 0.000 0.773 75 P CB 1.105 32.302 31.700 -0.838 0.000 1.723 76 N N -0.483 118.045 118.700 -0.287 0.000 2.120 76 N HA -0.145 4.596 4.740 0.001 0.000 0.188 76 N C 1.972 177.412 175.510 -0.117 0.000 1.024 76 N CA 1.007 53.955 53.050 -0.170 0.000 0.852 76 N CB -0.729 37.680 38.487 -0.130 0.000 1.003 76 N HN 0.364 nan 8.380 nan 0.000 0.424 77 R N 1.152 121.586 120.500 -0.109 0.000 2.096 77 R HA -0.070 4.271 4.340 0.001 0.000 0.240 77 R C 2.069 178.344 176.300 -0.040 0.000 1.139 77 R CA 1.395 57.457 56.100 -0.063 0.000 0.952 77 R CB 0.004 30.271 30.300 -0.055 0.000 0.854 77 R HN 0.203 nan 8.270 nan 0.000 0.436 78 R N -0.429 120.041 120.500 -0.050 0.000 2.090 78 R HA -0.093 4.248 4.340 0.001 0.000 0.228 78 R C 2.308 178.607 176.300 -0.002 0.000 1.110 78 R CA 1.406 57.501 56.100 -0.009 0.000 0.973 78 R CB -0.251 30.054 30.300 0.008 0.000 0.869 78 R HN 0.209 nan 8.270 nan 0.000 0.440 79 M N 0.720 120.292 119.600 -0.047 0.000 2.117 79 M HA -0.089 4.392 4.480 0.001 0.000 0.262 79 M C 2.010 178.310 176.300 0.001 0.000 1.065 79 M CA 1.811 57.081 55.300 -0.049 0.000 1.114 79 M CB -0.272 32.245 32.600 -0.138 0.000 1.361 79 M HN 0.098 nan 8.290 nan 0.000 0.408 80 A N -0.392 122.422 122.820 -0.011 0.000 1.969 80 A HA 0.125 4.445 4.320 0.001 0.000 0.218 80 A C 2.346 179.950 177.584 0.033 0.000 1.169 80 A CA 1.807 53.849 52.037 0.008 0.000 0.635 80 A CB -1.294 17.702 19.000 -0.006 0.000 0.810 80 A HN 0.654 nan 8.150 nan 0.000 0.445 81 A N -1.085 121.758 122.820 0.039 0.000 1.873 81 A HA -0.171 4.150 4.320 0.001 0.000 0.215 81 A C 2.396 180.034 177.584 0.089 0.000 1.186 81 A CA 1.548 53.623 52.037 0.062 0.000 0.616 81 A CB -1.392 17.646 19.000 0.063 0.000 0.823 81 A HN 0.793 nan 8.150 nan 0.000 0.442 82 C N -0.287 119.070 119.300 0.095 0.000 2.432 82 C HA -0.043 4.418 4.460 0.001 0.000 0.277 82 C C 2.617 177.678 174.990 0.120 0.000 1.249 82 C CA 1.191 60.282 59.018 0.121 0.000 1.725 82 C CB -1.578 26.262 27.740 0.166 0.000 2.028 82 C HN 0.577 nan 8.230 nan 0.000 0.477 83 L N 0.521 121.810 121.223 0.111 0.000 2.083 83 L HA -0.136 4.205 4.340 0.001 0.000 0.209 83 L C 3.029 179.945 176.870 0.077 0.000 1.083 83 L CA 1.888 56.786 54.840 0.096 0.000 0.752 83 L CB -0.875 41.231 42.059 0.078 0.000 0.899 83 L HN 0.432 nan 8.230 nan 0.000 0.433 84 R N 0.353 120.896 120.500 0.071 0.000 2.081 84 R HA -0.180 4.161 4.340 0.001 0.000 0.235 84 R C 1.741 178.088 176.300 0.078 0.000 1.131 84 R CA 1.946 58.084 56.100 0.063 0.000 0.960 84 R CB -0.129 30.206 30.300 0.057 0.000 0.856 84 R HN 0.298 nan 8.270 nan 0.000 0.436 85 D N 0.334 120.797 120.400 0.104 0.000 2.144 85 D HA -0.148 4.493 4.640 0.001 0.000 0.199 85 D C 1.934 178.306 176.300 0.119 0.000 0.984 85 D CA 1.296 55.376 54.000 0.133 0.000 0.834 85 D CB -0.112 40.806 40.800 0.198 0.000 0.955 85 D HN 0.294 nan 8.370 nan 0.000 0.465 86 M N 0.106 119.766 119.600 0.100 0.000 2.117 86 M HA -0.150 4.330 4.480 0.001 0.000 0.262 86 M C 2.168 178.514 176.300 0.077 0.000 1.065 86 M CA 1.258 56.612 55.300 0.089 0.000 1.114 86 M CB -0.124 32.522 32.600 0.076 0.000 1.361 86 M HN 0.012 nan 8.290 nan 0.000 0.408 87 E N 0.987 121.222 120.200 0.059 0.000 2.047 87 E HA -0.167 4.184 4.350 0.001 0.000 0.191 87 E C 1.905 178.505 176.600 -0.001 0.000 0.987 87 E CA 1.069 57.484 56.400 0.025 0.000 0.799 87 E CB -0.022 29.688 29.700 0.016 0.000 0.752 87 E HN 0.468 nan 8.360 nan 0.000 0.449 88 I N 0.948 121.539 120.570 0.034 0.000 2.151 88 I HA -0.325 3.846 4.170 0.001 0.000 0.243 88 I C 2.355 178.528 176.117 0.093 0.000 1.080 88 I CA 1.181 62.515 61.300 0.057 0.000 1.339 88 I CB -0.200 37.884 38.000 0.140 0.000 1.039 88 I HN 0.219 nan 8.210 nan 0.000 0.409 89 I N -0.248 120.384 120.570 0.104 0.000 2.252 89 I HA -0.266 3.904 4.170 0.001 0.000 0.245 89 I C 2.421 178.544 176.117 0.010 0.000 1.102 89 I CA 0.892 62.251 61.300 0.097 0.000 1.385 89 I CB -0.248 37.818 38.000 0.110 0.000 1.064 89 I HN 0.221 nan 8.210 nan 0.000 0.414 90 L N 1.086 122.320 121.223 0.018 0.000 2.131 90 L HA -0.191 4.149 4.340 0.001 0.000 0.210 90 L C 2.543 179.315 176.870 -0.163 0.000 1.092 90 L CA 1.728 56.565 54.840 -0.004 0.000 0.759 90 L CB -0.687 41.413 42.059 0.069 0.000 0.903 90 L HN 0.098 nan 8.230 nan 0.000 0.435 91 R N -1.998 118.343 120.500 -0.265 0.000 2.062 91 R HA -0.193 4.148 4.340 0.001 0.000 0.231 91 R C 2.241 177.934 176.300 -1.011 0.000 1.136 91 R CA 1.808 57.549 56.100 -0.599 0.000 0.948 91 R CB -0.485 29.439 30.300 -0.627 0.000 0.845 91 R HN 0.379 nan 8.270 nan 0.000 0.430 92 Y N -0.309 119.631 120.300 -0.600 0.000 2.421 92 Y HA -0.126 4.425 4.550 0.001 0.000 0.292 92 Y C 2.139 177.832 175.900 -0.345 0.000 1.136 92 Y CA 0.830 58.655 58.100 -0.457 0.000 1.255 92 Y CB -0.069 38.274 38.460 -0.195 0.000 0.991 92 Y HN -0.075 nan 8.280 nan 0.000 0.552 93 V N -0.516 119.256 119.914 -0.237 0.000 2.379 93 V HA -0.257 3.864 4.120 0.001 0.000 0.245 93 V C 2.373 178.320 176.094 -0.245 0.000 1.044 93 V CA 1.957 64.064 62.300 -0.321 0.000 1.036 93 V CB -0.858 30.603 31.823 -0.603 0.000 0.664 93 V HN 0.563 nan 8.190 nan 0.000 0.453 94 S N -0.513 115.056 115.700 -0.218 0.000 2.368 94 S HA -0.230 4.241 4.470 0.001 0.000 0.224 94 S C 2.040 176.648 174.600 0.013 0.000 1.029 94 S CA 1.452 59.598 58.200 -0.090 0.000 0.988 94 S CB -0.700 62.449 63.200 -0.085 0.000 0.838 94 S HN 0.516 nan 8.310 nan 0.000 0.462 95 Y N 2.542 122.777 120.300 -0.109 0.000 2.128 95 Y HA 0.089 4.639 4.550 0.001 0.000 0.284 95 Y C 3.112 178.935 175.900 -0.128 0.000 1.154 95 Y CA -0.034 58.009 58.100 -0.095 0.000 1.149 95 Y CB -1.576 36.842 38.460 -0.071 0.000 0.976 95 Y HN 0.410 nan 8.280 nan 0.000 0.505 96 A N -0.250 122.518 122.820 -0.086 0.000 1.933 96 A HA -0.162 4.158 4.320 0.001 0.000 0.218 96 A C 2.293 179.676 177.584 -0.334 0.000 1.175 96 A CA 1.576 53.378 52.037 -0.392 0.000 0.628 96 A CB -1.036 17.411 19.000 -0.922 0.000 0.814 96 A HN 0.384 nan 8.150 nan 0.000 0.444 97 L N -0.992 120.145 121.223 -0.144 0.000 2.141 97 L HA -0.025 4.316 4.340 0.001 0.000 0.209 97 L C 2.123 179.051 176.870 0.098 0.000 1.094 97 L CA 1.584 56.489 54.840 0.109 0.000 0.763 97 L CB -0.487 41.666 42.059 0.157 0.000 0.908 97 L HN 0.366 nan 8.230 nan 0.000 0.437 98 L N -0.537 120.728 121.223 0.070 0.000 2.156 98 L HA 0.069 4.410 4.340 0.001 0.000 0.208 98 L C 2.321 179.237 176.870 0.077 0.000 1.095 98 L CA 1.852 56.737 54.840 0.076 0.000 0.770 98 L CB -0.830 41.270 42.059 0.069 0.000 0.914 98 L HN 0.219 nan 8.230 nan 0.000 0.439 99 A N -0.887 121.964 122.820 0.052 0.000 2.021 99 A HA 0.316 4.637 4.320 0.001 0.000 0.216 99 A C 1.831 179.458 177.584 0.072 0.000 1.163 99 A CA 0.755 52.828 52.037 0.059 0.000 0.676 99 A CB -0.859 18.152 19.000 0.018 0.000 0.818 99 A HN 0.828 nan 8.150 nan 0.000 0.453 100 G N -1.020 107.826 108.800 0.076 0.000 2.160 100 G HA2 -0.203 3.757 3.960 0.001 0.000 0.251 100 G HA3 -0.203 3.757 3.960 0.001 0.000 0.251 100 G C -0.213 174.746 174.900 0.098 0.000 1.008 100 G CA 0.699 45.860 45.100 0.102 0.000 0.724 100 G HN 0.802 nan 8.290 nan 0.000 0.514 101 D N -2.129 118.302 120.400 0.052 0.000 2.803 101 D HA 0.669 5.309 4.640 0.001 0.000 0.218 101 D C 0.715 176.963 176.300 -0.086 0.000 1.245 101 D CA 0.405 54.429 54.000 0.040 0.000 0.821 101 D CB 0.741 41.554 40.800 0.021 0.000 1.626 101 D HN 0.505 nan 8.370 nan 0.000 0.487 102 A N 1.721 124.537 122.820 -0.008 0.000 2.235 102 A HA 0.057 4.378 4.320 0.001 0.000 0.208 102 A C 1.858 179.402 177.584 -0.067 0.000 1.172 102 A CA 1.231 53.213 52.037 -0.090 0.000 0.786 102 A CB -0.579 18.500 19.000 0.131 0.000 0.804 102 A HN 0.524 nan 8.150 nan 0.000 0.479 103 S N -0.451 115.228 115.700 -0.036 0.000 2.356 103 S HA -0.155 4.316 4.470 0.001 0.000 0.223 103 S C 1.791 176.373 174.600 -0.030 0.000 1.032 103 S CA 1.283 59.470 58.200 -0.022 0.000 1.005 103 S CB -1.104 62.091 63.200 -0.008 0.000 0.867 103 S HN 0.472 nan 8.310 nan 0.000 0.449 104 V N 1.484 121.391 119.914 -0.012 0.000 2.380 104 V HA -0.134 3.987 4.120 0.001 0.000 0.251 104 V C 2.381 178.468 176.094 -0.011 0.000 1.063 104 V CA 2.090 64.412 62.300 0.036 0.000 1.055 104 V CB -0.635 31.270 31.823 0.137 0.000 0.657 104 V HN 0.579 nan 8.190 nan 0.000 0.455 105 L N 0.138 121.337 121.223 -0.040 0.000 2.027 105 L HA -0.119 4.221 4.340 0.001 0.000 0.206 105 L C 2.329 179.113 176.870 -0.142 0.000 1.074 105 L CA 2.302 57.085 54.840 -0.095 0.000 0.745 105 L CB -0.804 41.197 42.059 -0.098 0.000 0.898 105 L HN 0.403 nan 8.230 nan 0.000 0.433 106 E N -0.688 119.458 120.200 -0.090 0.000 2.072 106 E HA -0.181 4.169 4.350 0.001 0.000 0.190 106 E C 1.647 178.188 176.600 -0.098 0.000 0.982 106 E CA 1.292 57.648 56.400 -0.074 0.000 0.803 106 E CB 0.028 29.708 29.700 -0.034 0.000 0.755 106 E HN 0.537 nan 8.360 nan 0.000 0.453 107 D N -0.309 120.032 120.400 -0.099 0.000 2.183 107 D HA -0.016 4.624 4.640 0.001 0.000 0.205 107 D C 1.635 177.850 176.300 -0.142 0.000 0.962 107 D CA 0.829 54.773 54.000 -0.093 0.000 0.849 107 D CB 0.085 40.850 40.800 -0.059 0.000 0.978 107 D HN 0.036 nan 8.370 nan 0.000 0.488 108 R N -0.908 119.452 120.500 -0.233 0.000 2.290 108 R HA 0.208 4.549 4.340 0.001 0.000 0.197 108 R C 1.502 177.483 176.300 -0.533 0.000 0.913 108 R CA 0.070 55.968 56.100 -0.336 0.000 1.040 108 R CB 0.543 30.648 30.300 -0.325 0.000 0.992 108 R HN 0.176 nan 8.270 nan 0.000 0.500 109 C N -0.748 118.236 119.300 -0.527 0.000 2.646 109 C HA 0.284 4.744 4.460 0.001 0.000 0.428 109 C C 1.955 176.807 174.990 -0.229 0.000 1.492 109 C CA -0.205 58.534 59.018 -0.465 0.000 2.538 109 C CB -0.318 27.070 27.740 -0.586 0.000 2.609 109 C HN 0.322 nan 8.230 nan 0.000 0.594 110 L N 1.699 122.817 121.223 -0.175 0.000 2.313 110 L HA 0.091 4.432 4.340 0.001 0.000 0.214 110 L C 0.463 177.279 176.870 -0.089 0.000 1.119 110 L CA 0.563 55.344 54.840 -0.097 0.000 0.809 110 L CB -0.738 41.286 42.059 -0.057 0.000 0.933 110 L HN 0.410 nan 8.230 nan 0.000 0.449 111 N N 0.844 119.482 118.700 -0.103 0.000 2.416 111 N HA 0.209 4.949 4.740 0.001 0.000 0.265 111 N C 0.927 176.388 175.510 -0.083 0.000 1.195 111 N CA 1.091 54.094 53.050 -0.078 0.000 0.943 111 N CB 0.739 39.182 38.487 -0.073 0.000 1.115 111 N HN 0.300 nan 8.380 nan 0.000 0.481 112 G N 2.791 111.550 108.800 -0.068 0.000 2.225 112 G HA2 -0.318 3.643 3.960 0.001 0.000 0.254 112 G HA3 -0.318 3.643 3.960 0.001 0.000 0.254 112 G C 0.817 175.655 174.900 -0.103 0.000 0.988 112 G CA 0.365 45.421 45.100 -0.072 0.000 0.625 112 G HN 0.551 nan 8.290 nan 0.000 0.527 113 L N 1.413 122.559 121.223 -0.128 0.000 2.012 113 L HA 0.147 4.487 4.340 0.001 0.000 0.210 113 L C 2.642 179.385 176.870 -0.212 0.000 1.073 113 L CA 3.299 58.003 54.840 -0.227 0.000 0.748 113 L CB -0.703 41.242 42.059 -0.189 0.000 0.891 113 L HN 0.470 nan 8.230 nan 0.000 0.431 114 K N -0.713 119.660 120.400 -0.045 0.000 2.103 114 K HA -0.234 4.087 4.320 0.001 0.000 0.207 114 K C 1.837 178.462 176.600 0.041 0.000 1.048 114 K CA 1.938 58.260 56.287 0.059 0.000 0.930 114 K CB -0.010 32.525 32.500 0.059 0.000 0.716 114 K HN 0.371 nan 8.250 nan 0.000 0.444 115 E N -0.410 119.783 120.200 -0.011 0.000 2.158 115 E HA -0.065 4.286 4.350 0.001 0.000 0.191 115 E C 1.856 178.446 176.600 -0.016 0.000 0.982 115 E CA 1.430 57.828 56.400 -0.003 0.000 0.823 115 E CB -0.137 29.555 29.700 -0.013 0.000 0.766 115 E HN 0.279 nan 8.360 nan 0.000 0.468 116 T N 0.482 114.989 114.554 -0.078 0.000 2.607 116 T HA -0.208 4.143 4.350 0.001 0.000 0.267 116 T C 1.350 176.037 174.700 -0.021 0.000 1.049 116 T CA 1.576 63.613 62.100 -0.105 0.000 1.162 116 T CB -0.561 68.161 68.868 -0.243 0.000 0.863 116 T HN 0.147 nan 8.240 nan 0.000 0.424 117 Y N 1.154 121.461 120.300 0.012 0.000 2.165 117 Y HA -0.111 4.440 4.550 0.001 0.000 0.286 117 Y C 2.637 178.547 175.900 0.017 0.000 1.155 117 Y CA -0.160 57.951 58.100 0.017 0.000 1.164 117 Y CB -1.291 37.180 38.460 0.019 0.000 0.978 117 Y HN 0.027 nan 8.280 nan 0.000 0.513 118 V N -0.248 119.767 119.914 0.169 0.000 2.295 118 V HA -0.321 3.799 4.120 0.001 0.000 0.246 118 V C 2.598 178.736 176.094 0.072 0.000 1.049 118 V CA 1.661 64.020 62.300 0.098 0.000 1.024 118 V CB -1.533 30.331 31.823 0.067 0.000 0.648 118 V HN 0.428 nan 8.190 nan 0.000 0.447 119 A N -0.148 122.706 122.820 0.056 0.000 1.927 119 A HA -0.240 4.081 4.320 0.001 0.000 0.220 119 A C 2.198 179.814 177.584 0.053 0.000 1.185 119 A CA 2.195 54.257 52.037 0.041 0.000 0.639 119 A CB -0.672 18.342 19.000 0.024 0.000 0.820 119 A HN 0.529 nan 8.150 nan 0.000 0.451 120 L N -1.687 119.583 121.223 0.078 0.000 2.376 120 L HA 0.096 4.437 4.340 0.001 0.000 0.219 120 L C 1.830 178.748 176.870 0.080 0.000 1.133 120 L CA 0.636 55.528 54.840 0.086 0.000 0.816 120 L CB -0.313 41.823 42.059 0.129 0.000 0.933 120 L HN 0.658 nan 8.230 nan 0.000 0.449 121 G N -0.258 108.589 108.800 0.078 0.000 2.143 121 G HA2 -0.254 3.707 3.960 0.001 0.000 0.249 121 G HA3 -0.254 3.707 3.960 0.001 0.000 0.249 121 G C 0.339 175.271 174.900 0.053 0.000 0.981 121 G CA 0.280 45.415 45.100 0.058 0.000 0.665 121 G HN 0.253 nan 8.290 nan 0.000 0.528 122 T N 3.507 118.105 114.554 0.074 0.000 2.814 122 T HA 0.474 4.825 4.350 0.001 0.000 0.297 122 T C -1.919 172.750 174.700 -0.053 0.000 0.956 122 T CA -0.356 61.747 62.100 0.005 0.000 1.123 122 T CB 1.591 70.460 68.868 0.001 0.000 0.902 122 T HN 0.189 nan 8.240 nan 0.000 0.528 123 P HA 0.140 nan 4.420 nan 0.000 0.275 123 P C 1.105 178.336 177.300 -0.114 0.000 1.276 123 P CA -0.278 62.788 63.100 -0.058 0.000 0.782 123 P CB 0.489 32.169 31.700 -0.034 0.000 0.851 124 T N 1.501 116.010 114.554 -0.074 0.000 2.867 124 T HA -0.144 4.207 4.350 0.001 0.000 0.268 124 T C 1.720 176.385 174.700 -0.058 0.000 1.057 124 T CA 0.846 62.901 62.100 -0.075 0.000 1.136 124 T CB -0.354 68.531 68.868 0.029 0.000 0.874 124 T HN 0.234 nan 8.240 nan 0.000 0.466 125 R N 0.841 121.319 120.500 -0.037 0.000 2.115 125 R HA 0.037 4.377 4.340 0.001 0.000 0.230 125 R C 2.898 179.170 176.300 -0.047 0.000 1.111 125 R CA 1.404 57.487 56.100 -0.028 0.000 0.976 125 R CB -0.296 29.993 30.300 -0.017 0.000 0.870 125 R HN 0.406 nan 8.270 nan 0.000 0.445 126 S N 0.056 115.717 115.700 -0.065 0.000 2.368 126 S HA -0.082 4.388 4.470 0.001 0.000 0.224 126 S C 2.023 176.560 174.600 -0.107 0.000 1.029 126 S CA 1.076 59.228 58.200 -0.080 0.000 0.988 126 S CB -0.033 63.126 63.200 -0.068 0.000 0.838 126 S HN 0.074 nan 8.310 nan 0.000 0.462 127 V N 2.245 122.073 119.914 -0.143 0.000 2.343 127 V HA -0.192 3.929 4.120 0.001 0.000 0.247 127 V C 2.672 178.733 176.094 -0.055 0.000 1.051 127 V CA 1.619 63.830 62.300 -0.148 0.000 1.036 127 V CB -1.311 30.327 31.823 -0.309 0.000 0.654 127 V HN 0.529 nan 8.190 nan 0.000 0.451 128 A N 0.561 123.362 122.820 -0.033 0.000 1.908 128 A HA -0.292 4.029 4.320 0.001 0.000 0.218 128 A C 2.326 179.907 177.584 -0.004 0.000 1.181 128 A CA 2.353 54.394 52.037 0.007 0.000 0.627 128 A CB -0.556 18.451 19.000 0.011 0.000 0.818 128 A HN 0.473 nan 8.150 nan 0.000 0.445 129 R N 0.163 120.642 120.500 -0.034 0.000 2.081 129 R HA -0.038 4.303 4.340 0.001 0.000 0.235 129 R C 2.162 178.426 176.300 -0.060 0.000 1.131 129 R CA 1.992 58.064 56.100 -0.048 0.000 0.960 129 R CB -0.952 29.309 30.300 -0.066 0.000 0.856 129 R HN 0.393 nan 8.270 nan 0.000 0.436 130 A N -0.223 122.550 122.820 -0.078 0.000 1.940 130 A HA -0.127 4.193 4.320 0.001 0.000 0.219 130 A C 2.335 179.909 177.584 -0.016 0.000 1.176 130 A CA 1.874 53.863 52.037 -0.080 0.000 0.631 130 A CB -0.746 18.197 19.000 -0.095 0.000 0.814 130 A HN 0.206 nan 8.150 nan 0.000 0.446 131 V N -0.148 119.783 119.914 0.029 0.000 2.343 131 V HA -0.320 3.801 4.120 0.001 0.000 0.247 131 V C 2.623 178.750 176.094 0.054 0.000 1.051 131 V CA 2.235 64.599 62.300 0.106 0.000 1.036 131 V CB -0.928 30.986 31.823 0.151 0.000 0.654 131 V HN 0.655 nan 8.190 nan 0.000 0.451 132 Q N -0.415 119.388 119.800 0.006 0.000 2.135 132 Q HA -0.191 4.149 4.340 0.001 0.000 0.204 132 Q C 2.277 178.214 176.000 -0.104 0.000 0.981 132 Q CA 1.612 57.389 55.803 -0.044 0.000 0.856 132 Q CB -0.273 28.446 28.738 -0.032 0.000 0.902 132 Q HN 0.553 nan 8.270 nan 0.000 0.425 133 L N -0.244 120.927 121.223 -0.086 0.000 2.056 133 L HA -0.166 4.174 4.340 0.001 0.000 0.207 133 L C 2.486 179.280 176.870 -0.126 0.000 1.078 133 L CA 0.924 55.706 54.840 -0.095 0.000 0.749 133 L CB -0.357 41.657 42.059 -0.075 0.000 0.901 133 L HN 0.291 nan 8.230 nan 0.000 0.433 134 M N -0.175 119.357 119.600 -0.114 0.000 2.082 134 M HA -0.289 4.192 4.480 0.001 0.000 0.258 134 M C 2.435 178.448 176.300 -0.478 0.000 1.069 134 M CA 1.857 57.076 55.300 -0.136 0.000 1.102 134 M CB -0.456 32.175 32.600 0.053 0.000 1.336 134 M HN 0.175 nan 8.290 nan 0.000 0.404 135 K N 0.750 120.643 120.400 -0.846 0.000 2.020 135 K HA -0.227 4.094 4.320 0.001 0.000 0.212 135 K C 1.642 177.919 176.600 -0.538 0.000 1.050 135 K CA 1.955 57.495 56.287 -1.246 0.000 0.929 135 K CB -0.102 31.947 32.500 -0.753 0.000 0.714 135 K HN 0.374 nan 8.250 nan 0.000 0.443 136 E N -0.467 119.552 120.200 -0.301 0.000 2.049 136 E HA -0.179 4.171 4.350 0.001 0.000 0.198 136 E C 2.024 178.541 176.600 -0.140 0.000 1.007 136 E CA 2.114 58.410 56.400 -0.174 0.000 0.809 136 E CB -0.138 29.489 29.700 -0.122 0.000 0.749 136 E HN 0.447 nan 8.360 nan 0.000 0.450 137 T N 0.815 115.300 114.554 -0.114 0.000 2.812 137 T HA -0.072 4.279 4.350 0.001 0.000 0.264 137 T C 1.998 176.747 174.700 0.082 0.000 1.042 137 T CA 1.008 63.092 62.100 -0.027 0.000 1.140 137 T CB -0.211 68.684 68.868 0.045 0.000 0.870 137 T HN 0.239 nan 8.240 nan 0.000 0.445 138 A N 1.568 124.400 122.820 0.021 0.000 1.865 138 A HA -0.035 4.286 4.320 0.001 0.000 0.217 138 A C 2.314 179.973 177.584 0.127 0.000 1.191 138 A CA 1.287 53.398 52.037 0.123 0.000 0.623 138 A CB -0.913 18.145 19.000 0.098 0.000 0.826 138 A HN 0.486 nan 8.150 nan 0.000 0.444 139 I N -0.294 120.282 120.570 0.010 0.000 2.264 139 I HA -0.237 3.933 4.170 0.001 0.000 0.248 139 I C 2.689 178.808 176.117 0.003 0.000 1.111 139 I CA 1.017 62.331 61.300 0.023 0.000 1.382 139 I CB -0.708 37.276 38.000 -0.026 0.000 1.060 139 I HN 0.443 nan 8.210 nan 0.000 0.418 140 G N 0.334 109.102 108.800 -0.054 0.000 2.529 140 G HA2 -0.314 3.646 3.960 0.001 0.000 0.219 140 G HA3 -0.314 3.646 3.960 0.001 0.000 0.219 140 G C 1.455 176.270 174.900 -0.142 0.000 1.177 140 G CA 1.009 46.025 45.100 -0.140 0.000 0.773 140 G HN 0.294 nan 8.290 nan 0.000 0.573 141 Y N 0.315 120.612 120.300 -0.005 0.000 2.242 141 Y HA -0.026 4.525 4.550 0.001 0.000 0.291 141 Y C 3.067 178.978 175.900 0.019 0.000 1.137 141 Y CA 0.748 58.853 58.100 0.008 0.000 1.181 141 Y CB -0.444 38.025 38.460 0.015 0.000 0.989 141 Y HN 0.052 nan 8.280 nan 0.000 0.527 142 V N 0.336 120.355 119.914 0.175 0.000 2.490 142 V HA -0.287 3.833 4.120 0.001 0.000 0.250 142 V C 1.771 177.910 176.094 0.075 0.000 1.061 142 V CA 1.971 64.343 62.300 0.120 0.000 1.064 142 V CB -0.449 31.441 31.823 0.111 0.000 0.670 142 V HN 0.469 nan 8.190 nan 0.000 0.461 143 N N -0.305 118.422 118.700 0.044 0.000 2.415 143 N HA 0.020 4.761 4.740 0.001 0.000 0.176 143 N C 0.457 175.971 175.510 0.007 0.000 1.042 143 N CA 0.581 53.641 53.050 0.016 0.000 0.902 143 N CB 0.427 38.909 38.487 -0.007 0.000 0.986 143 N HN 0.441 nan 8.380 nan 0.000 0.447 144 S N 1.360 117.063 115.700 0.004 0.000 2.293 144 S HA 0.365 4.836 4.470 0.001 0.000 0.154 144 S C -2.502 172.116 174.600 0.031 0.000 1.602 144 S CA -0.990 57.206 58.200 -0.006 0.000 1.260 144 S CB 2.204 65.372 63.200 -0.053 0.000 1.270 144 S HN 0.166 nan 8.310 nan 0.000 0.416 145 P HA 0.580 nan 4.420 nan 0.000 0.309 145 P C -0.792 176.543 177.300 0.057 0.000 1.302 145 P CA -0.949 62.201 63.100 0.084 0.000 0.835 145 P CB 0.981 32.730 31.700 0.082 0.000 1.324 146 S N -0.459 115.276 115.700 0.057 0.000 2.416 146 S HA 0.419 4.890 4.470 0.001 0.000 0.302 146 S C 1.088 175.707 174.600 0.031 0.000 1.120 146 S CA 0.478 58.703 58.200 0.041 0.000 1.067 146 S CB -1.094 62.129 63.200 0.039 0.000 1.057 146 S HN 0.923 nan 8.310 nan 0.000 0.518 147 G N 2.817 111.633 108.800 0.026 0.000 2.341 147 G HA2 -0.237 3.724 3.960 0.001 0.000 0.292 147 G HA3 -0.237 3.724 3.960 0.001 0.000 0.292 147 G C 0.174 175.087 174.900 0.022 0.000 1.021 147 G CA 0.146 45.259 45.100 0.021 0.000 0.905 147 G HN 0.636 nan 8.290 nan 0.000 0.508 148 V N 0.459 120.388 119.914 0.025 0.000 2.775 148 V HA 0.353 4.473 4.120 0.001 0.000 0.299 148 V C 1.412 177.519 176.094 0.021 0.000 1.062 148 V CA 0.079 62.395 62.300 0.025 0.000 1.063 148 V CB 1.198 33.040 31.823 0.031 0.000 0.994 148 V HN 0.403 nan 8.190 nan 0.000 0.483 149 T N 5.150 119.716 114.554 0.020 0.000 2.908 149 T HA 0.049 4.400 4.350 0.001 0.000 0.301 149 T C 0.528 175.238 174.700 0.017 0.000 1.019 149 T CA -0.055 62.055 62.100 0.017 0.000 1.152 149 T CB -0.093 68.785 68.868 0.017 0.000 0.966 149 T HN 0.442 nan 8.240 nan 0.000 0.540 150 R N 1.952 122.460 120.500 0.014 0.000 2.442 150 R HA 0.509 4.850 4.340 0.001 0.000 0.291 150 R C 0.663 176.971 176.300 0.013 0.000 1.069 150 R CA 0.209 56.316 56.100 0.013 0.000 1.022 150 R CB 0.712 31.017 30.300 0.009 0.000 0.976 150 R HN 0.960 nan 8.270 nan 0.000 0.443 151 G N 1.138 109.946 108.800 0.013 0.000 2.494 151 G HA2 0.014 3.975 3.960 0.001 0.000 0.308 151 G HA3 0.014 3.975 3.960 0.001 0.000 0.308 151 G C -1.777 173.130 174.900 0.013 0.000 1.263 151 G CA -0.467 44.641 45.100 0.013 0.000 0.840 151 G HN 0.424 nan 8.290 nan 0.000 0.479 152 D N -0.417 119.990 120.400 0.013 0.000 2.349 152 D HA 0.469 5.109 4.640 0.001 0.000 0.232 152 D C 0.279 176.588 176.300 0.015 0.000 1.071 152 D CA -0.355 53.652 54.000 0.011 0.000 0.832 152 D CB 1.360 42.165 40.800 0.008 0.000 1.086 152 D HN 0.265 nan 8.370 nan 0.000 0.504 153 C N 2.377 121.687 119.300 0.017 0.000 3.104 153 C HA 0.042 4.502 4.460 0.001 0.000 0.284 153 C C 2.352 177.353 174.990 0.019 0.000 1.326 153 C CA 0.103 59.134 59.018 0.023 0.000 1.725 153 C CB -1.263 26.496 27.740 0.030 0.000 2.156 153 C HN 0.720 nan 8.230 nan 0.000 0.638 154 S N 2.143 117.850 115.700 0.011 0.000 2.383 154 S HA -0.185 4.286 4.470 0.001 0.000 0.229 154 S C 2.041 176.643 174.600 0.003 0.000 1.030 154 S CA 1.556 59.759 58.200 0.006 0.000 1.002 154 S CB -0.459 62.742 63.200 0.001 0.000 0.829 154 S HN 0.633 nan 8.310 nan 0.000 0.467 155 A N 2.208 125.030 122.820 0.003 0.000 1.883 155 A HA 0.042 4.363 4.320 0.001 0.000 0.217 155 A C 2.371 179.953 177.584 -0.002 0.000 1.186 155 A CA 1.700 53.735 52.037 -0.003 0.000 0.624 155 A CB -0.975 18.025 19.000 0.000 0.000 0.822 155 A HN 0.547 nan 8.150 nan 0.000 0.444 156 L N -0.712 120.520 121.223 0.015 0.000 2.141 156 L HA -0.127 4.213 4.340 0.001 0.000 0.209 156 L C 2.469 179.358 176.870 0.032 0.000 1.094 156 L CA 0.741 55.599 54.840 0.030 0.000 0.763 156 L CB -0.387 41.702 42.059 0.051 0.000 0.908 156 L HN 0.244 nan 8.230 nan 0.000 0.437 157 V N 0.050 119.982 119.914 0.030 0.000 2.427 157 V HA -0.239 3.882 4.120 0.001 0.000 0.248 157 V C 2.210 178.314 176.094 0.016 0.000 1.051 157 V CA 1.563 63.885 62.300 0.037 0.000 1.048 157 V CB -0.602 31.236 31.823 0.026 0.000 0.666 157 V HN 0.492 nan 8.190 nan 0.000 0.456 158 N N 0.138 118.832 118.700 -0.011 0.000 2.084 158 N HA -0.202 4.539 4.740 0.001 0.000 0.190 158 N C 1.921 177.375 175.510 -0.093 0.000 1.030 158 N CA 1.724 54.751 53.050 -0.037 0.000 0.849 158 N CB -0.310 38.153 38.487 -0.040 0.000 1.012 158 N HN 0.638 nan 8.380 nan 0.000 0.423 159 E N 0.754 120.879 120.200 -0.126 0.000 2.051 159 E HA -0.107 4.244 4.350 0.001 0.000 0.192 159 E C 1.820 178.121 176.600 -0.498 0.000 0.991 159 E CA 1.022 57.241 56.400 -0.301 0.000 0.799 159 E CB -0.036 29.557 29.700 -0.179 0.000 0.748 159 E HN 0.288 nan 8.360 nan 0.000 0.449 160 A N 1.422 124.161 122.820 -0.135 0.000 1.917 160 A HA -0.191 4.130 4.320 0.001 0.000 0.219 160 A C 2.428 180.109 177.584 0.161 0.000 1.182 160 A CA 2.136 54.226 52.037 0.088 0.000 0.633 160 A CB -0.891 18.252 19.000 0.238 0.000 0.819 160 A HN 0.437 nan 8.150 nan 0.000 0.448 161 A N -0.326 122.563 122.820 0.114 0.000 1.908 161 A HA -0.135 4.185 4.320 0.001 0.000 0.218 161 A C 2.448 180.083 177.584 0.085 0.000 1.181 161 A CA 2.661 54.793 52.037 0.159 0.000 0.627 161 A CB -1.492 17.539 19.000 0.052 0.000 0.818 161 A HN 0.872 nan 8.150 nan 0.000 0.445 162 T N -3.500 110.991 114.554 -0.105 0.000 2.915 162 T HA -0.161 4.189 4.350 0.001 0.000 0.269 162 T C 1.689 176.355 174.700 -0.056 0.000 1.071 162 T CA 1.502 63.529 62.100 -0.120 0.000 1.132 162 T CB -0.560 68.181 68.868 -0.212 0.000 0.878 162 T HN 0.441 nan 8.240 nan 0.000 0.479 163 Y N 0.533 120.843 120.300 0.018 0.000 2.220 163 Y HA 0.241 4.791 4.550 0.001 0.000 0.291 163 Y C 2.116 177.955 175.900 -0.102 0.000 1.129 163 Y CA -0.524 57.530 58.100 -0.076 0.000 1.161 163 Y CB -1.116 37.243 38.460 -0.169 0.000 0.997 163 Y HN 0.184 nan 8.280 nan 0.000 0.522 164 F N 0.695 120.737 119.950 0.153 0.000 2.134 164 F HA -0.197 4.330 4.527 0.001 0.000 0.299 164 F C 2.008 177.845 175.800 0.063 0.000 1.097 164 F CA 1.635 59.690 58.000 0.092 0.000 1.264 164 F CB -0.559 38.477 39.000 0.061 0.000 1.001 164 F HN 0.027 nan 8.300 nan 0.000 0.479 165 D N -0.056 120.474 120.400 0.217 0.000 2.144 165 D HA -0.115 4.525 4.640 0.001 0.000 0.200 165 D C 2.121 178.478 176.300 0.094 0.000 0.978 165 D CA 0.973 55.047 54.000 0.123 0.000 0.833 165 D CB -0.306 40.539 40.800 0.076 0.000 0.961 165 D HN 0.206 nan 8.370 nan 0.000 0.470 166 K N 0.683 121.139 120.400 0.094 0.000 2.009 166 K HA -0.123 4.197 4.320 0.001 0.000 0.210 166 K C 2.135 178.778 176.600 0.072 0.000 1.049 166 K CA 1.440 57.774 56.287 0.079 0.000 0.929 166 K CB -0.166 32.393 32.500 0.098 0.000 0.714 166 K HN 0.033 nan 8.250 nan 0.000 0.440 167 A N 1.274 124.143 122.820 0.081 0.000 1.883 167 A HA -0.208 4.113 4.320 0.001 0.000 0.217 167 A C 2.361 179.999 177.584 0.089 0.000 1.186 167 A CA 2.182 54.264 52.037 0.075 0.000 0.624 167 A CB -0.995 18.053 19.000 0.080 0.000 0.822 167 A HN 0.395 nan 8.150 nan 0.000 0.444 168 A N -0.250 122.632 122.820 0.104 0.000 1.883 168 A HA 0.088 4.408 4.320 0.001 0.000 0.217 168 A C 2.553 180.176 177.584 0.065 0.000 1.186 168 A CA 2.548 54.636 52.037 0.085 0.000 0.624 168 A CB -1.160 17.890 19.000 0.083 0.000 0.822 168 A HN 1.147 nan 8.150 nan 0.000 0.444 169 A N -0.863 121.992 122.820 0.059 0.000 1.858 169 A HA -0.113 4.207 4.320 0.001 0.000 0.216 169 A C 2.502 180.113 177.584 0.044 0.000 1.190 169 A CA 2.266 54.330 52.037 0.045 0.000 0.617 169 A CB -1.161 17.862 19.000 0.039 0.000 0.827 169 A HN 0.693 nan 8.150 nan 0.000 0.443 170 S N -0.701 115.027 115.700 0.046 0.000 2.402 170 S HA -0.148 4.323 4.470 0.001 0.000 0.233 170 S C 1.778 176.410 174.600 0.055 0.000 1.030 170 S CA 1.745 59.969 58.200 0.040 0.000 1.003 170 S CB -0.488 62.731 63.200 0.032 0.000 0.813 170 S HN 0.478 nan 8.310 nan 0.000 0.477 171 I N 0.852 121.469 120.570 0.077 0.000 2.731 171 I HA 0.204 4.375 4.170 0.001 0.000 0.260 171 I C 1.580 177.754 176.117 0.095 0.000 1.138 171 I CA 0.258 61.630 61.300 0.119 0.000 1.461 171 I CB -0.490 37.605 38.000 0.159 0.000 1.128 171 I HN 0.306 nan 8.210 nan 0.000 0.438 172 A N 0.000 122.856 122.820 0.061 0.000 2.254 172 A HA 0.000 4.321 4.320 0.001 0.000 0.244 172 A CA 0.000 52.060 52.037 0.038 0.000 0.836 172 A CB 0.000 19.016 19.000 0.027 0.000 0.831 172 A HN 0.000 nan 8.150 nan 0.000 0.486