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 1o72_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALAGTIIAGA SLTFQVLDKV LEELGKVSRK IAVGIDNESG GTWTALNAYF DATA SEQUENCE RSGTTDVILP EFVPNTKALL YSGRKDTGPV ATGAVAAFAY YMSSGNTLGV DATA SEQUENCE MFSVPFDYNW YSNWWDVKIY SGKRRADQGM YEDLYYGNPY RGDNGWHEKN DATA SEQUENCE LGYGLRMKGI MTSAGEAKMQ IKISR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 L N -0.102 121.126 121.223 0.007 0.000 2.445 2 L HA 0.448 4.791 4.340 0.004 0.000 0.207 2 L C 1.445 178.330 176.870 0.025 0.000 1.053 2 L CA 0.964 55.811 54.840 0.012 0.000 0.841 2 L CB -0.142 41.917 42.059 -0.001 0.000 1.074 2 L HN 0.808 nan 8.230 nan 0.000 0.479 3 A N 0.080 122.912 122.820 0.020 0.000 2.425 3 A HA 0.455 4.778 4.320 0.004 0.000 0.249 3 A C 1.239 178.873 177.584 0.083 0.000 1.084 3 A CA 0.565 52.629 52.037 0.045 0.000 0.781 3 A CB 0.001 18.998 19.000 -0.006 0.000 1.019 3 A HN 0.564 nan 8.150 nan 0.000 0.490 4 G N 1.117 110.008 108.800 0.151 0.000 2.143 4 G HA2 -0.158 3.805 3.960 0.004 0.000 0.249 4 G HA3 -0.158 3.805 3.960 0.004 0.000 0.249 4 G C 0.361 175.326 174.900 0.109 0.000 0.981 4 G CA 0.619 45.807 45.100 0.147 0.000 0.665 4 G HN 1.170 nan 8.290 nan 0.000 0.528 5 T N 0.343 114.955 114.554 0.097 0.000 2.926 5 T HA 0.739 5.092 4.350 0.004 0.000 0.289 5 T C 0.272 175.021 174.700 0.081 0.000 1.054 5 T CA 0.020 62.168 62.100 0.080 0.000 1.015 5 T CB 1.830 70.732 68.868 0.057 0.000 1.167 5 T HN 0.966 nan 8.240 nan 0.000 0.526 6 I N 0.350 120.962 120.570 0.070 0.000 2.846 6 I HA 0.862 5.035 4.170 0.004 0.000 0.307 6 I C -0.909 175.229 176.117 0.035 0.000 1.053 6 I CA -1.367 59.967 61.300 0.056 0.000 1.050 6 I CB 1.892 39.930 38.000 0.063 0.000 1.239 6 I HN 0.752 nan 8.210 nan 0.000 0.439 7 I N 0.487 121.070 120.570 0.020 0.000 3.279 7 I HA 0.817 4.990 4.170 0.004 0.000 0.315 7 I C -0.244 175.872 176.117 -0.001 0.000 1.187 7 I CA -1.333 59.974 61.300 0.012 0.000 0.953 7 I CB 1.950 39.959 38.000 0.014 0.000 1.279 7 I HN 0.752 nan 8.210 nan 0.000 0.465 8 A N 1.596 124.414 122.820 -0.003 0.000 2.491 8 A HA 0.441 4.764 4.320 0.004 0.000 0.261 8 A C 1.395 178.973 177.584 -0.012 0.000 1.101 8 A CA 0.467 52.496 52.037 -0.012 0.000 0.772 8 A CB -0.273 18.722 19.000 -0.008 0.000 1.043 8 A HN 1.164 nan 8.150 nan 0.000 0.501 9 G N 2.681 111.466 108.800 -0.026 0.000 2.606 9 G HA2 -0.229 3.733 3.960 0.004 0.000 0.221 9 G HA3 -0.229 3.733 3.960 0.004 0.000 0.221 9 G C 1.619 176.518 174.900 -0.000 0.000 1.152 9 G CA 1.547 46.634 45.100 -0.021 0.000 0.765 9 G HN 1.421 nan 8.290 nan 0.000 0.595 10 A N 0.700 123.518 122.820 -0.004 0.000 2.076 10 A HA 0.030 4.353 4.320 0.004 0.000 0.220 10 A C 2.576 180.168 177.584 0.014 0.000 1.160 10 A CA 2.395 54.434 52.037 0.004 0.000 0.653 10 A CB -0.450 18.549 19.000 -0.003 0.000 0.801 10 A HN 0.859 nan 8.150 nan 0.000 0.455 11 S N -1.193 114.515 115.700 0.014 0.000 2.575 11 S HA 0.257 4.730 4.470 0.004 0.000 0.215 11 S C 0.416 175.035 174.600 0.032 0.000 0.966 11 S CA -0.270 57.943 58.200 0.021 0.000 0.911 11 S CB -0.504 62.705 63.200 0.015 0.000 0.780 11 S HN 0.359 nan 8.310 nan 0.000 0.514 12 L N 4.193 125.439 121.223 0.038 0.000 2.534 12 L HA 0.422 4.765 4.340 0.004 0.000 0.271 12 L C 0.030 176.949 176.870 0.081 0.000 1.178 12 L CA 0.881 55.751 54.840 0.049 0.000 0.907 12 L CB -0.148 41.943 42.059 0.053 0.000 1.164 12 L HN 0.470 nan 8.230 nan 0.000 0.482 13 T N 0.756 115.356 114.554 0.076 0.000 2.841 13 T HA 0.352 4.705 4.350 0.004 0.000 0.296 13 T C 0.825 175.600 174.700 0.124 0.000 1.166 13 T CA -0.526 61.657 62.100 0.139 0.000 1.007 13 T CB 0.281 69.222 68.868 0.121 0.000 1.253 13 T HN 0.321 nan 8.240 nan 0.000 0.511 14 F N 0.646 120.619 119.950 0.039 0.000 2.216 14 F HA -0.053 4.477 4.527 0.004 0.000 0.300 14 F C 2.949 178.748 175.800 -0.002 0.000 1.085 14 F CA 1.743 59.748 58.000 0.009 0.000 1.326 14 F CB 0.048 39.057 39.000 0.015 0.000 1.027 14 F HN 0.765 nan 8.300 nan 0.000 0.497 15 Q N 0.128 120.024 119.800 0.159 0.000 2.084 15 Q HA -0.169 4.174 4.340 0.004 0.000 0.202 15 Q C 2.134 178.150 176.000 0.027 0.000 0.978 15 Q CA 1.938 57.790 55.803 0.081 0.000 0.844 15 Q CB -0.210 28.570 28.738 0.069 0.000 0.898 15 Q HN 0.286 nan 8.270 nan 0.000 0.426 16 V N 1.165 121.091 119.914 0.019 0.000 2.343 16 V HA -0.267 3.855 4.120 0.004 0.000 0.247 16 V C 2.345 178.413 176.094 -0.045 0.000 1.051 16 V CA 1.537 63.833 62.300 -0.006 0.000 1.036 16 V CB -0.472 31.352 31.823 0.002 0.000 0.654 16 V HN 0.385 nan 8.190 nan 0.000 0.451 17 L N -0.284 120.882 121.223 -0.095 0.000 2.156 17 L HA -0.157 4.185 4.340 0.004 0.000 0.208 17 L C 2.228 179.014 176.870 -0.141 0.000 1.095 17 L CA 1.766 56.508 54.840 -0.164 0.000 0.770 17 L CB -0.502 41.360 42.059 -0.328 0.000 0.914 17 L HN 0.361 nan 8.230 nan 0.000 0.439 18 D N -0.023 120.318 120.400 -0.099 0.000 2.183 18 D HA -0.153 4.490 4.640 0.004 0.000 0.203 18 D C 2.108 178.382 176.300 -0.044 0.000 0.969 18 D CA 0.913 54.876 54.000 -0.061 0.000 0.842 18 D CB 0.230 41.026 40.800 -0.007 0.000 0.957 18 D HN 0.104 nan 8.370 nan 0.000 0.484 19 K N -0.412 119.968 120.400 -0.033 0.000 2.211 19 K HA -0.049 4.274 4.320 0.004 0.000 0.203 19 K C 1.892 178.470 176.600 -0.036 0.000 1.050 19 K CA 0.398 56.670 56.287 -0.025 0.000 0.945 19 K CB 0.226 32.718 32.500 -0.014 0.000 0.732 19 K HN 0.085 nan 8.250 nan 0.000 0.451 20 V N 1.717 121.600 119.914 -0.053 0.000 2.358 20 V HA -0.207 3.916 4.120 0.004 0.000 0.246 20 V C 2.112 178.165 176.094 -0.069 0.000 1.047 20 V CA 1.443 63.707 62.300 -0.061 0.000 1.035 20 V CB -0.333 31.444 31.823 -0.077 0.000 0.658 20 V HN 0.281 nan 8.190 nan 0.000 0.452 21 L N -0.128 121.049 121.223 -0.077 0.000 2.079 21 L HA -0.223 4.120 4.340 0.004 0.000 0.210 21 L C 2.574 179.414 176.870 -0.049 0.000 1.081 21 L CA 1.905 56.702 54.840 -0.072 0.000 0.752 21 L CB -0.567 41.450 42.059 -0.071 0.000 0.896 21 L HN 0.450 nan 8.230 nan 0.000 0.433 22 E N 0.881 121.057 120.200 -0.040 0.000 2.051 22 E HA -0.270 4.083 4.350 0.004 0.000 0.192 22 E C 1.914 178.498 176.600 -0.028 0.000 0.991 22 E CA 1.586 57.969 56.400 -0.028 0.000 0.799 22 E CB 0.036 29.724 29.700 -0.021 0.000 0.748 22 E HN 0.658 nan 8.360 nan 0.000 0.449 23 E N 0.316 120.497 120.200 -0.032 0.000 2.401 23 E HA -0.169 4.184 4.350 0.004 0.000 0.199 23 E C 1.982 178.560 176.600 -0.037 0.000 1.023 23 E CA 0.533 56.914 56.400 -0.030 0.000 0.859 23 E CB -0.222 29.460 29.700 -0.029 0.000 0.780 23 E HN 0.353 nan 8.360 nan 0.000 0.523 24 L N 0.660 121.857 121.223 -0.043 0.000 2.395 24 L HA 0.123 4.466 4.340 0.004 0.000 0.218 24 L C 1.146 177.996 176.870 -0.033 0.000 1.130 24 L CA 0.518 55.329 54.840 -0.047 0.000 0.826 24 L CB -0.547 41.478 42.059 -0.056 0.000 0.941 24 L HN 0.405 nan 8.230 nan 0.000 0.451 25 G N 0.378 109.162 108.800 -0.026 0.000 2.814 25 G HA2 -0.269 3.693 3.960 0.004 0.000 0.677 25 G HA3 -0.269 3.693 3.960 0.004 0.000 0.677 25 G C -0.421 174.472 174.900 -0.012 0.000 1.429 25 G CA -0.763 44.327 45.100 -0.018 0.000 0.868 25 G HN 0.035 nan 8.290 nan 0.000 0.553 26 K N -0.375 120.022 120.400 -0.006 0.000 1.985 26 K HA 0.403 4.725 4.320 0.004 0.000 0.234 26 K C 0.126 176.731 176.600 0.009 0.000 1.140 26 K CA 0.514 56.802 56.287 0.002 0.000 1.141 26 K CB 0.122 32.625 32.500 0.004 0.000 1.165 26 K HN 1.104 nan 8.250 nan 0.000 0.301 27 V N 2.636 122.557 119.914 0.012 0.000 2.531 27 V HA 0.148 4.270 4.120 0.004 0.000 0.301 27 V C 1.064 177.184 176.094 0.043 0.000 1.034 27 V CA -0.197 62.118 62.300 0.025 0.000 0.865 27 V CB 1.702 33.533 31.823 0.014 0.000 0.995 27 V HN 0.813 nan 8.190 nan 0.000 0.424 28 S N 6.375 122.117 115.700 0.069 0.000 2.420 28 S HA 0.018 4.490 4.470 0.004 0.000 0.237 28 S C 0.819 175.489 174.600 0.116 0.000 1.023 28 S CA 0.818 59.075 58.200 0.094 0.000 0.991 28 S CB -0.115 63.165 63.200 0.133 0.000 0.792 28 S HN 0.678 nan 8.310 nan 0.000 0.488 29 R N 1.833 122.407 120.500 0.123 0.000 2.473 29 R HA 0.523 4.865 4.340 0.004 0.000 0.303 29 R C -0.712 175.644 176.300 0.094 0.000 1.002 29 R CA -0.293 55.892 56.100 0.142 0.000 0.884 29 R CB 1.636 32.051 30.300 0.192 0.000 1.173 29 R HN 0.718 nan 8.270 nan 0.000 0.464 30 K N 1.724 122.161 120.400 0.062 0.000 2.555 30 K HA 0.607 4.930 4.320 0.004 0.000 0.279 30 K C -1.169 175.400 176.600 -0.051 0.000 0.986 30 K CA -0.910 55.381 56.287 0.006 0.000 0.880 30 K CB 2.479 34.966 32.500 -0.021 0.000 1.474 30 K HN 0.385 nan 8.250 nan 0.000 0.433 31 I N 0.029 120.514 120.570 -0.142 0.000 2.827 31 I HA 0.648 4.820 4.170 0.004 0.000 0.298 31 I C -1.848 174.096 176.117 -0.289 0.000 1.235 31 I CA -0.717 60.429 61.300 -0.256 0.000 1.021 31 I CB 2.347 40.068 38.000 -0.466 0.000 1.259 31 I HN 0.962 nan 8.210 nan 0.000 0.427 32 A N 6.945 129.606 122.820 -0.265 0.000 2.330 32 A HA 0.752 5.074 4.320 0.004 0.000 0.313 32 A C -1.471 175.983 177.584 -0.217 0.000 1.124 32 A CA -0.466 51.437 52.037 -0.223 0.000 0.774 32 A CB 1.489 20.378 19.000 -0.185 0.000 1.198 32 A HN 0.422 nan 8.150 nan 0.000 0.465 33 V N 1.591 121.427 119.914 -0.129 0.000 2.513 33 V HA 0.802 4.925 4.120 0.004 0.000 0.299 33 V C 0.643 176.759 176.094 0.037 0.000 1.035 33 V CA -0.063 62.224 62.300 -0.022 0.000 0.889 33 V CB 1.886 33.807 31.823 0.163 0.000 0.988 33 V HN 1.182 nan 8.190 nan 0.000 0.440 34 G N 4.404 113.215 108.800 0.020 0.000 2.683 34 G HA2 0.756 4.718 3.960 0.004 0.000 0.299 34 G HA3 0.756 4.718 3.960 0.004 0.000 0.299 34 G C -1.247 173.711 174.900 0.097 0.000 1.432 34 G CA -0.380 44.747 45.100 0.044 0.000 0.978 34 G HN 0.587 nan 8.290 nan 0.000 0.513 35 I N 2.120 122.773 120.570 0.139 0.000 2.439 35 I HA 0.217 4.389 4.170 0.004 0.000 0.285 35 I C -1.229 174.969 176.117 0.134 0.000 1.021 35 I CA -0.791 60.623 61.300 0.190 0.000 1.091 35 I CB 2.354 40.532 38.000 0.296 0.000 1.242 35 I HN 0.354 nan 8.210 nan 0.000 0.439 36 D N 5.592 126.057 120.400 0.109 0.000 2.280 36 D HA 0.107 4.750 4.640 0.004 0.000 0.243 36 D C -0.394 175.864 176.300 -0.070 0.000 1.129 36 D CA -0.119 53.888 54.000 0.011 0.000 0.848 36 D CB 0.904 41.726 40.800 0.037 0.000 1.107 36 D HN 0.372 nan 8.370 nan 0.000 0.471 37 N N 3.193 121.689 118.700 -0.339 0.000 2.426 37 N HA 0.152 4.895 4.740 0.004 0.000 0.257 37 N C -0.842 174.450 175.510 -0.362 0.000 1.002 37 N CA -0.128 52.505 53.050 -0.695 0.000 0.942 37 N CB 0.657 38.222 38.487 -1.536 0.000 1.112 37 N HN 0.256 nan 8.380 nan 0.000 0.499 38 E N 1.793 121.888 120.200 -0.176 0.000 3.428 38 E HA 0.059 4.412 4.350 0.004 0.000 0.191 38 E C 0.295 176.887 176.600 -0.013 0.000 0.980 38 E CA 0.041 56.391 56.400 -0.083 0.000 1.305 38 E CB -0.071 29.614 29.700 -0.025 0.000 1.105 38 E HN 0.688 nan 8.360 nan 0.000 0.455 39 S N -0.840 114.856 115.700 -0.008 0.000 2.496 39 S HA 0.163 4.636 4.470 0.004 0.000 0.224 39 S C 1.611 176.250 174.600 0.065 0.000 0.996 39 S CA 0.837 59.102 58.200 0.108 0.000 0.927 39 S CB 0.333 63.709 63.200 0.294 0.000 0.774 39 S HN 0.371 nan 8.310 nan 0.000 0.524 40 G N -0.100 108.703 108.800 0.005 0.000 2.278 40 G HA2 0.083 4.046 3.960 0.004 0.000 0.210 40 G HA3 0.083 4.046 3.960 0.004 0.000 0.210 40 G C 0.278 175.180 174.900 0.004 0.000 1.000 40 G CA -0.228 44.877 45.100 0.009 0.000 0.635 40 G HN 1.200 nan 8.290 nan 0.000 0.495 41 G N -0.939 107.867 108.800 0.010 0.000 2.798 41 G HA2 0.660 4.622 3.960 0.004 0.000 0.286 41 G HA3 0.660 4.622 3.960 0.004 0.000 0.286 41 G C -0.440 174.450 174.900 -0.017 0.000 1.389 41 G CA 0.476 45.591 45.100 0.025 0.000 0.894 41 G HN 0.574 nan 8.290 nan 0.000 0.488 42 T N 0.612 115.201 114.554 0.057 0.000 2.898 42 T HA 0.360 4.713 4.350 0.004 0.000 0.301 42 T C -0.890 174.009 174.700 0.332 0.000 1.049 42 T CA 0.405 62.565 62.100 0.100 0.000 1.095 42 T CB 0.534 69.507 68.868 0.175 0.000 0.976 42 T HN 0.315 nan 8.240 nan 0.000 0.539 43 W N 0.837 122.244 121.300 0.179 0.000 2.706 43 W HA 0.545 5.207 4.660 0.004 0.000 0.346 43 W C -0.153 176.558 176.519 0.319 0.000 1.071 43 W CA -0.951 56.529 57.345 0.226 0.000 1.206 43 W CB 0.904 30.468 29.460 0.173 0.000 1.413 43 W HN 0.410 nan 8.180 nan 0.000 0.542 44 T N 1.726 116.605 114.554 0.543 0.000 2.879 44 T HA 0.576 4.928 4.350 0.004 0.000 0.290 44 T C -0.108 174.608 174.700 0.027 0.000 0.993 44 T CA -0.545 61.691 62.100 0.226 0.000 0.975 44 T CB 1.495 70.437 68.868 0.123 0.000 0.981 44 T HN 0.484 nan 8.240 nan 0.000 0.439 45 A N 3.085 125.735 122.820 -0.283 0.000 2.565 45 A HA 0.397 4.720 4.320 0.004 0.000 0.237 45 A C 0.498 177.840 177.584 -0.404 0.000 1.053 45 A CA 0.077 51.667 52.037 -0.744 0.000 0.755 45 A CB -0.029 18.638 19.000 -0.554 0.000 0.980 45 A HN 0.720 nan 8.150 nan 0.000 0.506 46 L N 1.580 122.571 121.223 -0.386 0.000 2.864 46 L HA 0.372 4.714 4.340 0.004 0.000 0.177 46 L C 1.018 177.796 176.870 -0.155 0.000 1.341 46 L CA 1.598 56.325 54.840 -0.188 0.000 0.892 46 L CB -0.512 41.485 42.059 -0.104 0.000 1.290 46 L HN 1.012 nan 8.230 nan 0.000 0.545 47 N N -1.162 117.477 118.700 -0.101 0.000 3.116 47 N HA 0.456 5.199 4.740 0.004 0.000 0.244 47 N C -1.617 173.941 175.510 0.080 0.000 1.485 47 N CA -0.159 52.876 53.050 -0.025 0.000 0.884 47 N CB 1.748 40.240 38.487 0.008 0.000 1.415 47 N HN 0.141 nan 8.380 nan 0.000 0.524 48 A N 0.161 123.073 122.820 0.153 0.000 2.343 48 A HA 0.586 4.909 4.320 0.004 0.000 0.308 48 A C -2.073 175.699 177.584 0.313 0.000 1.092 48 A CA -0.607 51.597 52.037 0.279 0.000 0.751 48 A CB 0.810 20.042 19.000 0.387 0.000 1.203 48 A HN 0.648 nan 8.150 nan 0.000 0.452 49 Y N 2.366 122.736 120.300 0.116 0.000 2.328 49 Y HA 0.681 5.233 4.550 0.004 0.000 0.336 49 Y C -1.722 174.161 175.900 -0.029 0.000 0.960 49 Y CA -1.288 56.859 58.100 0.079 0.000 1.134 49 Y CB 0.950 39.414 38.460 0.006 0.000 1.166 49 Y HN 0.519 nan 8.280 nan 0.000 0.464 50 F N 6.933 126.448 119.950 -0.725 0.000 2.385 50 F HA 0.393 4.923 4.527 0.004 0.000 0.360 50 F C 1.182 176.473 175.800 -0.848 0.000 1.122 50 F CA -0.659 56.980 58.000 -0.602 0.000 1.090 50 F CB 1.472 40.294 39.000 -0.298 0.000 1.150 50 F HN 0.611 nan 8.300 nan 0.000 0.472 51 R N 1.280 121.397 120.500 -0.638 0.000 2.057 51 R HA 0.083 4.426 4.340 0.004 0.000 0.229 51 R C -0.146 175.985 176.300 -0.282 0.000 1.136 51 R CA 1.264 57.042 56.100 -0.536 0.000 0.952 51 R CB -0.012 29.801 30.300 -0.811 0.000 0.848 51 R HN 0.503 nan 8.270 nan 0.000 0.430 52 S N -1.279 114.317 115.700 -0.172 0.000 2.548 52 S HA 0.677 5.150 4.470 0.004 0.000 0.286 52 S C -0.523 174.151 174.600 0.123 0.000 1.098 52 S CA -0.556 57.619 58.200 -0.042 0.000 0.930 52 S CB 1.740 64.909 63.200 -0.051 0.000 1.070 52 S HN 0.784 nan 8.310 nan 0.000 0.480 53 G N 1.288 110.130 108.800 0.071 0.000 2.542 53 G HA2 0.061 4.024 3.960 0.004 0.000 0.235 53 G HA3 0.061 4.024 3.960 0.004 0.000 0.235 53 G C -0.108 174.751 174.900 -0.069 0.000 1.286 53 G CA 0.173 45.319 45.100 0.077 0.000 0.904 53 G HN 1.261 nan 8.290 nan 0.000 0.577 54 T N -2.677 111.716 114.554 -0.268 0.000 2.677 54 T HA 0.658 5.011 4.350 0.004 0.000 0.305 54 T C -0.675 173.555 174.700 -0.783 0.000 1.569 54 T CA 1.340 62.927 62.100 -0.855 0.000 0.984 54 T CB 1.247 69.837 68.868 -0.463 0.000 1.629 54 T HN 2.087 nan 8.240 nan 0.000 0.494 55 T N -0.353 113.730 114.554 -0.786 0.000 2.901 55 T HA 0.557 4.909 4.350 0.004 0.000 0.293 55 T C -0.664 173.882 174.700 -0.258 0.000 1.084 55 T CA -0.476 61.376 62.100 -0.412 0.000 1.008 55 T CB 1.548 70.218 68.868 -0.330 0.000 1.170 55 T HN 0.562 nan 8.240 nan 0.000 0.509 56 D N 1.128 121.419 120.400 -0.181 0.000 2.398 56 D HA 0.206 4.848 4.640 0.004 0.000 0.210 56 D C 0.824 177.085 176.300 -0.066 0.000 1.094 56 D CA 0.433 54.365 54.000 -0.114 0.000 0.839 56 D CB 0.832 41.575 40.800 -0.094 0.000 0.963 56 D HN 0.483 nan 8.370 nan 0.000 0.506 57 V N -2.277 117.608 119.914 -0.050 0.000 3.156 57 V HA 0.539 4.662 4.120 0.004 0.000 0.311 57 V C -0.410 175.776 176.094 0.152 0.000 1.208 57 V CA -1.059 61.265 62.300 0.040 0.000 1.063 57 V CB 2.373 34.226 31.823 0.051 0.000 1.098 57 V HN -0.281 nan 8.190 nan 0.000 0.452 58 I N 1.250 121.912 120.570 0.154 0.000 2.577 58 I HA 0.429 4.602 4.170 0.004 0.000 0.305 58 I C 0.097 176.300 176.117 0.144 0.000 0.986 58 I CA -0.778 60.605 61.300 0.139 0.000 1.189 58 I CB 1.559 39.597 38.000 0.064 0.000 1.355 58 I HN 0.589 nan 8.210 nan 0.000 0.476 59 L N 6.317 127.530 121.223 -0.016 0.000 2.418 59 L HA 0.162 4.505 4.340 0.004 0.000 0.274 59 L C -1.964 174.889 176.870 -0.028 0.000 1.135 59 L CA -1.391 53.319 54.840 -0.217 0.000 0.870 59 L CB 0.116 41.941 42.059 -0.391 0.000 1.154 59 L HN 0.273 nan 8.230 nan 0.000 0.462 60 P HA -0.068 nan 4.420 nan 0.000 0.255 60 P C 0.197 177.608 177.300 0.184 0.000 1.173 60 P CA 0.375 63.573 63.100 0.164 0.000 0.780 60 P CB 0.398 32.219 31.700 0.201 0.000 0.758 61 E N 2.164 122.394 120.200 0.050 0.000 2.097 61 E HA -0.162 4.190 4.350 0.004 0.000 0.196 61 E C 0.028 176.488 176.600 -0.233 0.000 1.000 61 E CA 1.181 57.486 56.400 -0.157 0.000 0.804 61 E CB -0.158 29.399 29.700 -0.239 0.000 0.740 61 E HN 0.446 nan 8.360 nan 0.000 0.454 62 F N -0.233 119.833 119.950 0.195 0.000 2.507 62 F HA 0.362 4.892 4.527 0.004 0.000 0.325 62 F C -0.539 175.366 175.800 0.174 0.000 1.116 62 F CA -1.035 57.082 58.000 0.195 0.000 0.930 62 F CB 2.000 41.071 39.000 0.118 0.000 1.146 62 F HN -0.347 nan 8.300 nan 0.000 0.447 63 V N 4.464 124.591 119.914 0.356 0.000 2.380 63 V HA 0.322 4.444 4.120 0.004 0.000 0.272 63 V C -2.505 173.568 176.094 -0.034 0.000 1.011 63 V CA -1.778 60.591 62.300 0.115 0.000 0.826 63 V CB 1.236 33.083 31.823 0.040 0.000 1.040 63 V HN 0.467 nan 8.190 nan 0.000 0.441 64 P HA 0.133 nan 4.420 nan 0.000 0.276 64 P C 0.006 177.192 177.300 -0.191 0.000 1.244 64 P CA -0.419 62.635 63.100 -0.078 0.000 0.801 64 P CB 0.553 32.232 31.700 -0.034 0.000 1.006 65 N N 1.812 120.402 118.700 -0.184 0.000 2.357 65 N HA -0.087 4.655 4.740 0.004 0.000 0.257 65 N C 0.429 175.850 175.510 -0.148 0.000 1.250 65 N CA 1.954 54.883 53.050 -0.200 0.000 0.862 65 N CB 0.059 38.474 38.487 -0.120 0.000 1.066 65 N HN 0.769 nan 8.380 nan 0.000 0.468 66 T N -0.967 113.491 114.554 -0.160 0.000 5.688 66 T HA -0.147 4.205 4.350 0.004 0.000 0.271 66 T C -0.399 174.239 174.700 -0.103 0.000 2.206 66 T CA 0.646 62.683 62.100 -0.106 0.000 3.756 66 T CB -1.104 67.724 68.868 -0.067 0.000 0.647 66 T HN 0.560 nan 8.240 nan 0.000 1.008 67 K N 1.505 121.821 120.400 -0.140 0.000 2.123 67 K HA 0.909 5.232 4.320 0.004 0.000 0.248 67 K C 0.027 176.549 176.600 -0.130 0.000 0.969 67 K CA 0.016 56.239 56.287 -0.106 0.000 0.882 67 K CB 1.972 34.423 32.500 -0.081 0.000 1.080 67 K HN 0.601 nan 8.250 nan 0.000 0.441 68 A N 1.922 124.704 122.820 -0.064 0.000 2.365 68 A HA 0.598 4.921 4.320 0.004 0.000 0.318 68 A C -0.659 176.926 177.584 0.001 0.000 1.091 68 A CA -0.843 51.173 52.037 -0.036 0.000 0.763 68 A CB 0.607 19.607 19.000 0.000 0.000 1.248 68 A HN 0.606 nan 8.150 nan 0.000 0.442 69 L N 0.370 121.608 121.223 0.025 0.000 2.379 69 L HA 0.900 5.243 4.340 0.004 0.000 0.269 69 L C -0.992 175.927 176.870 0.081 0.000 1.084 69 L CA -0.526 54.349 54.840 0.059 0.000 0.802 69 L CB 0.511 42.600 42.059 0.049 0.000 1.175 69 L HN 0.380 nan 8.230 nan 0.000 0.448 70 L N 3.547 124.828 121.223 0.095 0.000 2.365 70 L HA 0.649 4.992 4.340 0.004 0.000 0.273 70 L C -0.838 176.140 176.870 0.180 0.000 1.000 70 L CA -0.126 54.773 54.840 0.098 0.000 0.819 70 L CB 1.393 43.488 42.059 0.060 0.000 1.284 70 L HN 0.730 nan 8.230 nan 0.000 0.418 71 Y N 1.195 121.472 120.300 -0.038 0.000 2.638 71 Y HA 0.754 5.307 4.550 0.005 0.000 0.335 71 Y C -0.643 175.212 175.900 -0.076 0.000 1.155 71 Y CA -0.923 57.137 58.100 -0.065 0.000 1.046 71 Y CB 2.247 40.617 38.460 -0.150 0.000 1.303 71 Y HN 0.660 nan 8.280 nan 0.000 0.460 72 S N 1.032 116.365 115.700 -0.610 0.000 2.638 72 S HA 0.998 5.471 4.470 0.004 0.000 0.274 72 S C -0.811 173.489 174.600 -0.500 0.000 1.157 72 S CA -0.329 57.599 58.200 -0.453 0.000 0.826 72 S CB 1.895 64.940 63.200 -0.258 0.000 1.139 72 S HN 1.407 nan 8.310 nan 0.000 0.474 73 G N -0.039 108.613 108.800 -0.246 0.000 2.660 73 G HA2 0.814 4.776 3.960 0.004 0.000 0.290 73 G HA3 0.814 4.776 3.960 0.004 0.000 0.290 73 G C -1.583 173.326 174.900 0.015 0.000 1.432 73 G CA -0.991 44.115 45.100 0.010 0.000 0.807 73 G HN 1.137 nan 8.290 nan 0.000 0.485 74 R N -0.956 119.599 120.500 0.092 0.000 2.728 74 R HA 0.518 4.861 4.340 0.004 0.000 0.274 74 R C -0.597 175.750 176.300 0.078 0.000 1.032 74 R CA -1.088 55.047 56.100 0.058 0.000 0.866 74 R CB 1.158 31.452 30.300 -0.009 0.000 1.263 74 R HN 0.753 nan 8.270 nan 0.000 0.475 75 K N 0.924 121.371 120.400 0.078 0.000 2.149 75 K HA 0.155 4.477 4.320 0.004 0.000 0.245 75 K C -0.793 175.813 176.600 0.010 0.000 1.024 75 K CA -0.499 55.828 56.287 0.066 0.000 0.899 75 K CB 0.418 32.973 32.500 0.092 0.000 1.038 75 K HN 0.461 nan 8.250 nan 0.000 0.496 76 D N 1.803 122.196 120.400 -0.013 0.000 2.382 76 D HA 0.026 4.669 4.640 0.004 0.000 0.245 76 D C -0.124 176.158 176.300 -0.030 0.000 1.120 76 D CA 0.068 54.043 54.000 -0.041 0.000 0.890 76 D CB 0.823 41.591 40.800 -0.054 0.000 1.201 76 D HN 0.559 nan 8.370 nan 0.000 0.433 77 T N -0.043 114.490 114.554 -0.035 0.000 2.898 77 T HA 0.494 4.846 4.350 0.004 0.000 0.301 77 T C 0.857 175.541 174.700 -0.028 0.000 1.049 77 T CA -0.048 62.037 62.100 -0.025 0.000 1.095 77 T CB 1.073 69.924 68.868 -0.028 0.000 0.976 77 T HN 0.732 nan 8.240 nan 0.000 0.539 78 G N 2.135 110.925 108.800 -0.018 0.000 2.685 78 G HA2 -0.075 3.887 3.960 0.004 0.000 0.387 78 G HA3 -0.075 3.887 3.960 0.004 0.000 0.387 78 G C -2.486 172.396 174.900 -0.030 0.000 1.324 78 G CA -0.670 44.417 45.100 -0.022 0.000 0.878 78 G HN 0.722 nan 8.290 nan 0.000 0.527 79 P HA 0.320 nan 4.420 nan 0.000 0.246 79 P C -0.293 176.953 177.300 -0.090 0.000 1.675 79 P CA 0.237 63.309 63.100 -0.047 0.000 0.908 79 P CB -0.115 31.566 31.700 -0.031 0.000 1.890 80 V N 1.336 121.175 119.914 -0.124 0.000 2.407 80 V HA 0.414 4.537 4.120 0.004 0.000 0.291 80 V C 0.690 176.577 176.094 -0.345 0.000 1.018 80 V CA -0.919 61.273 62.300 -0.181 0.000 0.842 80 V CB 1.765 33.513 31.823 -0.125 0.000 0.996 80 V HN 0.261 nan 8.190 nan 0.000 0.426 81 A N 4.460 126.956 122.820 -0.541 0.000 3.026 81 A HA 0.569 4.892 4.320 0.004 0.000 0.272 81 A C 0.645 177.750 177.584 -0.800 0.000 1.782 81 A CA 0.148 51.423 52.037 -1.271 0.000 1.451 81 A CB -0.730 17.566 19.000 -1.174 0.000 1.081 81 A HN 0.925 nan 8.150 nan 0.000 0.611 82 T N -1.930 112.381 114.554 -0.404 0.000 2.896 82 T HA 0.771 5.124 4.350 0.004 0.000 0.297 82 T C 0.325 175.095 174.700 0.117 0.000 1.108 82 T CA -0.115 61.945 62.100 -0.067 0.000 1.004 82 T CB 1.720 70.544 68.868 -0.073 0.000 1.159 82 T HN 0.640 nan 8.240 nan 0.000 0.499 83 G N -0.134 108.740 108.800 0.123 0.000 2.890 83 G HA2 0.718 4.680 3.960 0.004 0.000 0.189 83 G HA3 0.718 4.680 3.960 0.004 0.000 0.189 83 G C -0.808 174.171 174.900 0.132 0.000 1.342 83 G CA -0.724 44.462 45.100 0.144 0.000 1.026 83 G HN 1.243 nan 8.290 nan 0.000 0.579 84 A N -0.743 122.184 122.820 0.177 0.000 2.340 84 A HA 0.679 5.001 4.320 0.004 0.000 0.297 84 A C -1.141 176.635 177.584 0.318 0.000 1.195 84 A CA -0.394 51.816 52.037 0.287 0.000 0.769 84 A CB 1.356 20.546 19.000 0.317 0.000 1.163 84 A HN 0.916 nan 8.150 nan 0.000 0.472 85 V N 1.062 121.045 119.914 0.115 0.000 2.808 85 V HA 0.935 5.058 4.120 0.004 0.000 0.308 85 V C 0.147 175.854 176.094 -0.645 0.000 1.099 85 V CA 0.240 62.430 62.300 -0.183 0.000 0.920 85 V CB 1.517 33.204 31.823 -0.228 0.000 1.014 85 V HN 1.761 nan 8.190 nan 0.000 0.425 86 A N 2.978 125.174 122.820 -1.040 0.000 2.483 86 A HA 1.038 5.360 4.320 0.004 0.000 0.294 86 A C -1.349 175.858 177.584 -0.629 0.000 1.077 86 A CA -0.105 51.324 52.037 -1.012 0.000 0.633 86 A CB 1.388 19.390 19.000 -1.662 0.000 1.318 86 A HN 2.158 nan 8.150 nan 0.000 0.455 87 A N -0.291 122.380 122.820 -0.249 0.000 2.488 87 A HA 0.889 5.212 4.320 0.004 0.000 0.298 87 A C -0.943 176.701 177.584 0.100 0.000 1.044 87 A CA -0.181 51.827 52.037 -0.048 0.000 0.693 87 A CB 0.676 19.724 19.000 0.080 0.000 1.272 87 A HN 2.140 nan 8.150 nan 0.000 0.402 88 F N -0.199 119.773 119.950 0.036 0.000 2.613 88 F HA 0.957 5.487 4.527 0.004 0.000 0.314 88 F C -0.221 175.612 175.800 0.055 0.000 1.075 88 F CA -0.891 57.135 58.000 0.044 0.000 0.945 88 F CB 1.577 40.613 39.000 0.061 0.000 1.310 88 F HN 0.972 nan 8.300 nan 0.000 0.467 89 A N 1.277 124.208 122.820 0.185 0.000 2.498 89 A HA 0.816 5.139 4.320 0.004 0.000 0.298 89 A C -2.433 175.178 177.584 0.045 0.000 1.075 89 A CA -0.741 51.348 52.037 0.086 0.000 0.714 89 A CB 1.260 20.258 19.000 -0.004 0.000 1.299 89 A HN 0.804 nan 8.150 nan 0.000 0.407 90 Y N -0.337 119.935 120.300 -0.047 0.000 2.425 90 Y HA 0.490 5.042 4.550 0.004 0.000 0.344 90 Y C -0.735 175.112 175.900 -0.089 0.000 0.969 90 Y CA -0.279 57.787 58.100 -0.057 0.000 1.052 90 Y CB 1.963 40.327 38.460 -0.161 0.000 1.215 90 Y HN 0.709 nan 8.280 nan 0.000 0.451 91 Y N 4.467 124.782 120.300 0.024 0.000 2.304 91 Y HA 0.484 5.037 4.550 0.004 0.000 0.328 91 Y C -0.394 175.548 175.900 0.070 0.000 1.123 91 Y CA -0.845 57.261 58.100 0.010 0.000 1.218 91 Y CB 0.588 39.057 38.460 0.015 0.000 1.207 91 Y HN 0.534 nan 8.280 nan 0.000 0.495 92 M N 3.654 122.921 119.600 -0.555 0.000 2.528 92 M HA 0.220 4.703 4.480 0.004 0.000 0.318 92 M C 1.139 177.281 176.300 -0.263 0.000 1.195 92 M CA -0.528 54.629 55.300 -0.238 0.000 1.000 92 M CB 1.704 34.176 32.600 -0.214 0.000 1.615 92 M HN 0.746 nan 8.290 nan 0.000 0.469 93 S N -0.951 114.772 115.700 0.037 0.000 2.603 93 S HA -0.066 4.406 4.470 0.004 0.000 0.229 93 S C 1.332 175.945 174.600 0.021 0.000 0.972 93 S CA 0.805 59.043 58.200 0.064 0.000 0.935 93 S CB -0.600 62.674 63.200 0.122 0.000 0.769 93 S HN 0.810 nan 8.310 nan 0.000 0.536 94 S N 0.111 115.792 115.700 -0.032 0.000 2.524 94 S HA 0.483 4.956 4.470 0.004 0.000 0.216 94 S C 1.566 176.139 174.600 -0.045 0.000 0.987 94 S CA 0.311 58.507 58.200 -0.006 0.000 0.909 94 S CB -0.326 62.884 63.200 0.017 0.000 0.781 94 S HN 1.363 nan 8.310 nan 0.000 0.521 95 G N 1.180 109.862 108.800 -0.196 0.000 2.144 95 G HA2 -0.176 3.787 3.960 0.004 0.000 0.218 95 G HA3 -0.176 3.787 3.960 0.004 0.000 0.218 95 G C -0.289 174.475 174.900 -0.227 0.000 0.988 95 G CA -0.181 44.820 45.100 -0.166 0.000 0.659 95 G HN 0.505 nan 8.290 nan 0.000 0.522 96 N N -0.048 118.433 118.700 -0.365 0.000 2.402 96 N HA 0.654 5.396 4.740 0.004 0.000 0.294 96 N C -0.507 174.811 175.510 -0.321 0.000 1.203 96 N CA -0.115 52.766 53.050 -0.281 0.000 0.838 96 N CB 1.474 39.731 38.487 -0.383 0.000 1.306 96 N HN 0.069 nan 8.380 nan 0.000 0.510 97 T N 1.163 115.634 114.554 -0.138 0.000 2.867 97 T HA 0.313 4.665 4.350 0.004 0.000 0.282 97 T C -0.212 174.430 174.700 -0.097 0.000 1.000 97 T CA -0.573 61.493 62.100 -0.056 0.000 1.042 97 T CB 1.032 69.953 68.868 0.087 0.000 0.973 97 T HN 0.157 nan 8.240 nan 0.000 0.465 98 L N 3.025 124.153 121.223 -0.158 0.000 2.282 98 L HA 0.758 5.101 4.340 0.004 0.000 0.288 98 L C -0.006 176.822 176.870 -0.071 0.000 1.033 98 L CA -0.212 54.503 54.840 -0.208 0.000 0.807 98 L CB 0.607 42.369 42.059 -0.496 0.000 1.209 98 L HN 0.809 nan 8.230 nan 0.000 0.423 99 G N 4.906 113.714 108.800 0.013 0.000 2.470 99 G HA2 0.593 4.555 3.960 0.004 0.000 0.320 99 G HA3 0.593 4.555 3.960 0.004 0.000 0.320 99 G C -1.415 173.442 174.900 -0.073 0.000 1.245 99 G CA -0.299 44.830 45.100 0.048 0.000 0.935 99 G HN 0.467 nan 8.290 nan 0.000 0.476 100 V N 3.921 123.658 119.914 -0.294 0.000 2.604 100 V HA 0.697 4.819 4.120 0.004 0.000 0.305 100 V C -0.159 175.795 176.094 -0.233 0.000 1.043 100 V CA -0.910 61.184 62.300 -0.344 0.000 0.888 100 V CB 1.911 33.233 31.823 -0.835 0.000 0.995 100 V HN 0.781 nan 8.190 nan 0.000 0.429 101 M N 6.032 125.660 119.600 0.048 0.000 2.518 101 M HA 0.710 5.193 4.480 0.004 0.000 0.300 101 M C -2.192 174.317 176.300 0.347 0.000 1.175 101 M CA -0.632 54.734 55.300 0.110 0.000 0.890 101 M CB 2.137 34.828 32.600 0.151 0.000 1.710 101 M HN 0.727 nan 8.290 nan 0.000 0.453 102 F N 0.943 121.069 119.950 0.294 0.000 2.608 102 F HA 0.774 5.303 4.527 0.004 0.000 0.309 102 F C -1.341 174.624 175.800 0.274 0.000 1.103 102 F CA -0.951 57.241 58.000 0.320 0.000 0.954 102 F CB 1.373 40.520 39.000 0.246 0.000 1.267 102 F HN 0.515 nan 8.300 nan 0.000 0.444 103 S N 2.310 118.354 115.700 0.573 0.000 2.614 103 S HA 0.797 5.270 4.470 0.004 0.000 0.288 103 S C -1.916 172.916 174.600 0.386 0.000 1.137 103 S CA -0.470 57.986 58.200 0.426 0.000 0.992 103 S CB 1.524 65.005 63.200 0.467 0.000 1.026 103 S HN 0.759 nan 8.310 nan 0.000 0.486 104 V N 7.578 127.661 119.914 0.282 0.000 2.443 104 V HA 0.439 4.562 4.120 0.004 0.000 0.272 104 V C -2.171 173.956 176.094 0.054 0.000 1.002 104 V CA -1.532 60.883 62.300 0.192 0.000 0.840 104 V CB 1.395 33.357 31.823 0.232 0.000 1.042 104 V HN 0.752 nan 8.190 nan 0.000 0.446 105 P HA 0.055 nan 4.420 nan 0.000 0.270 105 P C 0.670 177.871 177.300 -0.165 0.000 1.223 105 P CA -0.096 62.920 63.100 -0.140 0.000 0.785 105 P CB 1.311 32.919 31.700 -0.154 0.000 0.923 106 F N 1.197 121.082 119.950 -0.108 0.000 2.098 106 F HA 0.002 4.531 4.527 0.004 0.000 0.294 106 F C 0.796 176.598 175.800 0.004 0.000 1.107 106 F CA 1.313 59.298 58.000 -0.025 0.000 1.234 106 F CB -0.246 38.764 39.000 0.018 0.000 1.002 106 F HN 0.152 nan 8.300 nan 0.000 0.472 107 D N -0.070 120.207 120.400 -0.205 0.000 2.467 107 D HA 0.035 4.677 4.640 0.004 0.000 0.220 107 D C -0.046 176.243 176.300 -0.018 0.000 1.103 107 D CA -0.329 53.534 54.000 -0.227 0.000 0.886 107 D CB 0.220 41.050 40.800 0.050 0.000 1.025 107 D HN 0.228 nan 8.370 nan 0.000 0.514 108 Y N 2.040 122.336 120.300 -0.006 0.000 2.751 108 Y HA -0.142 4.410 4.550 0.004 0.000 0.310 108 Y C 2.109 178.046 175.900 0.062 0.000 1.176 108 Y CA 0.236 58.371 58.100 0.058 0.000 1.360 108 Y CB -0.279 38.180 38.460 -0.002 0.000 0.999 108 Y HN 0.438 nan 8.280 nan 0.000 0.532 109 N N -0.252 118.554 118.700 0.176 0.000 2.014 109 N HA -0.241 4.502 4.740 0.004 0.000 0.194 109 N C 1.530 177.110 175.510 0.117 0.000 1.083 109 N CA 1.990 55.130 53.050 0.150 0.000 0.870 109 N CB -0.583 38.032 38.487 0.213 0.000 1.061 109 N HN 0.323 nan 8.380 nan 0.000 0.427 110 W N 0.007 121.269 121.300 -0.064 0.000 2.407 110 W HA 0.061 4.723 4.660 0.004 0.000 0.305 110 W C 0.763 177.192 176.519 -0.151 0.000 1.196 110 W CA 0.563 57.792 57.345 -0.193 0.000 1.311 110 W CB -0.856 28.339 29.460 -0.442 0.000 1.135 110 W HN 0.152 nan 8.180 nan 0.000 0.514 111 Y N 0.117 120.613 120.300 0.326 0.000 2.295 111 Y HA 0.337 4.890 4.550 0.005 0.000 0.331 111 Y C 0.936 176.945 175.900 0.183 0.000 1.311 111 Y CA -0.517 57.746 58.100 0.273 0.000 1.430 111 Y CB 0.253 38.843 38.460 0.218 0.000 1.339 111 Y HN -0.388 nan 8.280 nan 0.000 0.552 112 S N -0.598 115.350 115.700 0.413 0.000 2.811 112 S HA 0.409 4.881 4.470 0.004 0.000 0.311 112 S C -1.255 173.354 174.600 0.015 0.000 1.152 112 S CA -1.213 57.078 58.200 0.152 0.000 0.864 112 S CB 1.098 64.240 63.200 -0.098 0.000 1.226 112 S HN 0.469 nan 8.310 nan 0.000 0.541 113 N N 0.023 118.670 118.700 -0.088 0.000 2.518 113 N HA 0.551 5.293 4.740 0.004 0.000 0.283 113 N C -1.573 173.766 175.510 -0.286 0.000 1.119 113 N CA -0.069 52.990 53.050 0.015 0.000 0.983 113 N CB 0.449 39.026 38.487 0.151 0.000 1.139 113 N HN 0.541 nan 8.380 nan 0.000 0.465 114 W N 1.457 122.977 121.300 0.366 0.000 3.107 114 W HA 0.602 5.264 4.660 0.004 0.000 0.331 114 W C -0.638 176.165 176.519 0.473 0.000 1.204 114 W CA -0.727 56.812 57.345 0.322 0.000 1.184 114 W CB 1.273 30.828 29.460 0.157 0.000 1.421 114 W HN 0.379 nan 8.180 nan 0.000 0.544 115 W N 1.407 122.952 121.300 0.409 0.000 3.005 115 W HA 0.700 5.362 4.660 0.004 0.000 0.343 115 W C -2.012 174.664 176.519 0.261 0.000 1.243 115 W CA -0.902 56.636 57.345 0.322 0.000 1.186 115 W CB 1.426 31.064 29.460 0.297 0.000 1.453 115 W HN 0.408 nan 8.180 nan 0.000 0.575 116 D N -0.203 120.381 120.400 0.307 0.000 2.742 116 D HA 0.530 5.172 4.640 0.004 0.000 0.262 116 D C -1.959 174.457 176.300 0.194 0.000 1.240 116 D CA -0.250 53.775 54.000 0.042 0.000 0.752 116 D CB 2.427 43.142 40.800 -0.142 0.000 1.290 116 D HN 0.223 nan 8.370 nan 0.000 0.420 117 V N 1.309 121.301 119.914 0.130 0.000 2.914 117 V HA 0.782 4.905 4.120 0.004 0.000 0.314 117 V C -0.482 175.613 176.094 0.002 0.000 1.084 117 V CA -0.617 61.746 62.300 0.104 0.000 0.963 117 V CB 2.262 34.193 31.823 0.181 0.000 1.025 117 V HN 0.633 nan 8.190 nan 0.000 0.432 118 K N 2.452 122.819 120.400 -0.055 0.000 2.589 118 K HA 0.548 4.871 4.320 0.004 0.000 0.265 118 K C -2.163 174.259 176.600 -0.296 0.000 0.935 118 K CA -0.624 55.541 56.287 -0.203 0.000 0.850 118 K CB 2.055 34.364 32.500 -0.318 0.000 1.372 118 K HN 0.618 nan 8.250 nan 0.000 0.420 119 I N 4.545 124.897 120.570 -0.363 0.000 2.312 119 I HA 0.270 4.442 4.170 0.004 0.000 0.290 119 I C -0.963 174.861 176.117 -0.490 0.000 1.008 119 I CA -0.798 60.275 61.300 -0.379 0.000 1.226 119 I CB 0.700 38.447 38.000 -0.423 0.000 1.371 119 I HN 0.518 nan 8.210 nan 0.000 0.468 120 Y N 4.180 124.368 120.300 -0.186 0.000 2.320 120 Y HA 0.188 4.740 4.550 0.004 0.000 0.334 120 Y C 0.985 176.809 175.900 -0.128 0.000 1.055 120 Y CA -0.272 57.762 58.100 -0.110 0.000 1.143 120 Y CB 1.503 39.923 38.460 -0.066 0.000 1.193 120 Y HN 0.493 nan 8.280 nan 0.000 0.477 121 S N 2.784 118.538 115.700 0.090 0.000 2.552 121 S HA 0.397 4.870 4.470 0.004 0.000 0.289 121 S C 0.870 175.533 174.600 0.106 0.000 1.304 121 S CA 0.590 58.853 58.200 0.104 0.000 1.063 121 S CB -0.410 62.893 63.200 0.172 0.000 0.848 121 S HN 1.257 nan 8.310 nan 0.000 0.499 122 G N 4.070 112.927 108.800 0.096 0.000 2.528 122 G HA2 -0.256 3.706 3.960 0.004 0.000 0.262 122 G HA3 -0.256 3.706 3.960 0.004 0.000 0.262 122 G C -0.351 174.682 174.900 0.222 0.000 1.200 122 G CA 0.408 45.594 45.100 0.144 0.000 0.951 122 G HN 1.016 nan 8.290 nan 0.000 0.566 123 K N 0.712 121.239 120.400 0.211 0.000 2.507 123 K HA 0.591 4.914 4.320 0.004 0.000 0.253 123 K C -0.152 176.483 176.600 0.059 0.000 0.969 123 K CA -0.611 55.804 56.287 0.213 0.000 0.908 123 K CB 0.916 33.455 32.500 0.064 0.000 1.127 123 K HN 0.732 nan 8.250 nan 0.000 0.437 124 R N 3.552 124.069 120.500 0.028 0.000 2.670 124 R HA 0.388 4.730 4.340 0.004 0.000 0.289 124 R C -0.774 175.462 176.300 -0.107 0.000 0.965 124 R CA -0.863 55.190 56.100 -0.079 0.000 0.899 124 R CB 1.309 31.499 30.300 -0.183 0.000 1.173 124 R HN 0.748 nan 8.270 nan 0.000 0.456 125 R N 2.184 122.613 120.500 -0.117 0.000 2.573 125 R HA 0.592 4.935 4.340 0.004 0.000 0.272 125 R C -0.689 175.534 176.300 -0.129 0.000 1.009 125 R CA -0.732 55.309 56.100 -0.098 0.000 1.059 125 R CB 1.251 31.509 30.300 -0.071 0.000 1.112 125 R HN 0.504 nan 8.270 nan 0.000 0.517 126 A N 2.097 124.874 122.820 -0.072 0.000 2.492 126 A HA 0.262 4.584 4.320 0.004 0.000 0.254 126 A C -0.760 176.773 177.584 -0.085 0.000 1.091 126 A CA -0.113 51.892 52.037 -0.054 0.000 0.768 126 A CB -0.287 18.753 19.000 0.067 0.000 1.028 126 A HN 0.897 nan 8.150 nan 0.000 0.498 127 D N 0.397 120.657 120.400 -0.234 0.000 2.643 127 D HA 0.322 4.965 4.640 0.004 0.000 0.283 127 D C 0.451 176.325 176.300 -0.710 0.000 1.242 127 D CA -0.661 53.020 54.000 -0.532 0.000 0.863 127 D CB 0.390 40.991 40.800 -0.331 0.000 1.382 127 D HN 0.225 nan 8.370 nan 0.000 0.444 128 Q N -0.018 119.195 119.800 -0.978 0.000 2.308 128 Q HA -0.003 4.340 4.340 0.004 0.000 0.209 128 Q C 1.678 177.604 176.000 -0.123 0.000 0.985 128 Q CA 2.426 57.948 55.803 -0.468 0.000 0.881 128 Q CB -0.711 27.872 28.738 -0.258 0.000 0.917 128 Q HN 0.689 nan 8.270 nan 0.000 0.443 129 G N 0.025 108.716 108.800 -0.181 0.000 2.395 129 G HA2 -0.203 3.760 3.960 0.004 0.000 0.214 129 G HA3 -0.203 3.760 3.960 0.004 0.000 0.214 129 G C 1.416 176.260 174.900 -0.094 0.000 1.177 129 G CA 0.603 45.637 45.100 -0.111 0.000 0.794 129 G HN 0.444 nan 8.290 nan 0.000 0.532 130 M N -0.623 118.893 119.600 -0.141 0.000 2.175 130 M HA -0.007 4.476 4.480 0.004 0.000 0.264 130 M C 2.381 178.675 176.300 -0.010 0.000 1.063 130 M CA 1.345 56.569 55.300 -0.128 0.000 1.119 130 M CB -0.222 32.230 32.600 -0.246 0.000 1.377 130 M HN 0.314 nan 8.290 nan 0.000 0.415 131 Y N 1.508 121.769 120.300 -0.064 0.000 2.128 131 Y HA -0.251 4.301 4.550 0.004 0.000 0.284 131 Y C 1.855 177.815 175.900 0.101 0.000 1.154 131 Y CA 2.266 60.377 58.100 0.020 0.000 1.149 131 Y CB -0.602 37.892 38.460 0.056 0.000 0.976 131 Y HN 0.363 nan 8.280 nan 0.000 0.505 132 E N -0.423 119.612 120.200 -0.274 0.000 2.150 132 E HA -0.205 4.148 4.350 0.004 0.000 0.193 132 E C 1.701 178.277 176.600 -0.040 0.000 0.985 132 E CA 1.210 57.513 56.400 -0.160 0.000 0.814 132 E CB -0.240 29.460 29.700 0.001 0.000 0.752 132 E HN 0.605 nan 8.360 nan 0.000 0.466 133 D N 0.655 121.031 120.400 -0.041 0.000 2.117 133 D HA -0.124 4.519 4.640 0.004 0.000 0.197 133 D C 1.877 178.165 176.300 -0.021 0.000 0.987 133 D CA 0.939 54.942 54.000 0.005 0.000 0.829 133 D CB 0.141 40.988 40.800 0.079 0.000 0.961 133 D HN 0.060 nan 8.370 nan 0.000 0.460 134 L N -0.915 120.286 121.223 -0.037 0.000 2.249 134 L HA -0.018 4.325 4.340 0.004 0.000 0.207 134 L C 2.003 178.775 176.870 -0.164 0.000 1.090 134 L CA 0.326 55.126 54.840 -0.068 0.000 0.802 134 L CB -0.432 41.632 42.059 0.008 0.000 0.947 134 L HN 0.160 nan 8.230 nan 0.000 0.453 135 Y N 0.411 120.485 120.300 -0.376 0.000 2.133 135 Y HA -0.237 4.315 4.550 0.004 0.000 0.287 135 Y C 1.789 177.326 175.900 -0.605 0.000 1.134 135 Y CA 1.511 59.279 58.100 -0.552 0.000 1.133 135 Y CB -0.291 37.599 38.460 -0.950 0.000 0.987 135 Y HN 0.039 nan 8.280 nan 0.000 0.502 136 Y N 0.153 120.259 120.300 -0.323 0.000 2.470 136 Y HA 0.224 4.777 4.550 0.004 0.000 0.302 136 Y C 1.750 177.479 175.900 -0.284 0.000 1.194 136 Y CA 0.003 57.909 58.100 -0.323 0.000 1.271 136 Y CB -0.283 38.082 38.460 -0.158 0.000 1.092 136 Y HN 0.157 nan 8.280 nan 0.000 0.513 137 G N 0.740 109.421 108.800 -0.198 0.000 2.549 137 G HA2 -0.085 3.878 3.960 0.004 0.000 0.219 137 G HA3 -0.085 3.878 3.960 0.004 0.000 0.219 137 G C -0.019 174.729 174.900 -0.253 0.000 1.677 137 G CA 0.251 45.244 45.100 -0.178 0.000 0.929 137 G HN 0.319 nan 8.290 nan 0.000 0.549 138 N N 0.536 119.048 118.700 -0.314 0.000 2.725 138 N HA 0.241 4.983 4.740 0.004 0.000 0.225 138 N C -2.930 172.293 175.510 -0.478 0.000 1.465 138 N CA -0.939 51.895 53.050 -0.360 0.000 0.830 138 N CB 1.299 39.613 38.487 -0.289 0.000 1.460 138 N HN 0.178 nan 8.380 nan 0.000 0.538 139 P HA 0.210 nan 4.420 nan 0.000 0.276 139 P C -0.525 176.511 177.300 -0.439 0.000 1.244 139 P CA -0.053 62.763 63.100 -0.473 0.000 0.801 139 P CB 1.053 32.581 31.700 -0.287 0.000 1.006 140 Y N -0.137 119.817 120.300 -0.576 0.000 2.300 140 Y HA 0.300 4.853 4.550 0.004 0.000 0.328 140 Y C 1.731 177.489 175.900 -0.237 0.000 1.270 140 Y CA -0.246 57.454 58.100 -0.666 0.000 1.352 140 Y CB 0.763 38.367 38.460 -1.426 0.000 1.286 140 Y HN 0.314 nan 8.280 nan 0.000 0.536 141 R N 0.326 120.849 120.500 0.037 0.000 2.536 141 R HA 0.463 4.806 4.340 0.004 0.000 0.279 141 R C 0.020 176.436 176.300 0.194 0.000 1.001 141 R CA -0.621 55.324 56.100 -0.258 0.000 1.027 141 R CB 0.819 30.717 30.300 -0.669 0.000 1.096 141 R HN 0.935 nan 8.270 nan 0.000 0.502 142 G N 2.548 111.435 108.800 0.144 0.000 2.741 142 G HA2 0.015 3.977 3.960 0.004 0.000 0.301 142 G HA3 0.015 3.977 3.960 0.004 0.000 0.301 142 G C -0.340 174.607 174.900 0.078 0.000 0.834 142 G CA -0.443 44.782 45.100 0.208 0.000 1.683 142 G HN 0.800 nan 8.290 nan 0.000 0.506 143 D N 0.839 121.330 120.400 0.152 0.000 2.388 143 D HA 0.006 4.649 4.640 0.004 0.000 0.221 143 D C 0.896 177.222 176.300 0.042 0.000 1.133 143 D CA -0.894 53.156 54.000 0.083 0.000 0.831 143 D CB -0.129 40.756 40.800 0.141 0.000 0.962 143 D HN 0.260 nan 8.370 nan 0.000 0.502 144 N N -0.556 118.148 118.700 0.007 0.000 2.753 144 N HA -0.113 4.630 4.740 0.004 0.000 0.251 144 N C 0.359 175.799 175.510 -0.117 0.000 1.097 144 N CA 1.367 54.379 53.050 -0.064 0.000 0.786 144 N CB -1.353 37.102 38.487 -0.053 0.000 1.137 144 N HN 0.547 nan 8.380 nan 0.000 0.566 145 G N -1.335 107.414 108.800 -0.085 0.000 2.473 145 G HA2 0.547 4.510 3.960 0.004 0.000 0.321 145 G HA3 0.547 4.510 3.960 0.004 0.000 0.321 145 G C -0.739 173.933 174.900 -0.380 0.000 1.200 145 G CA -0.687 44.311 45.100 -0.170 0.000 0.963 145 G HN 0.156 nan 8.290 nan 0.000 0.483 146 W N 0.423 121.539 121.300 -0.307 0.000 2.316 146 W HA 0.538 5.200 4.660 0.004 0.000 0.321 146 W C 0.435 176.628 176.519 -0.544 0.000 1.203 146 W CA 0.007 57.194 57.345 -0.263 0.000 1.214 146 W CB 0.954 30.340 29.460 -0.123 0.000 1.169 146 W HN 0.336 nan 8.180 nan 0.000 0.561 147 H N 1.127 120.322 119.070 0.208 0.000 2.928 147 H HA 0.444 5.003 4.556 0.004 0.000 0.371 147 H C -0.957 174.384 175.328 0.021 0.000 1.186 147 H CA -0.896 55.117 56.048 -0.059 0.000 1.134 147 H CB 2.642 31.947 29.762 -0.763 0.000 1.824 147 H HN 0.438 nan 8.280 nan 0.000 0.554 148 E N 1.064 121.357 120.200 0.155 0.000 2.458 148 E HA 0.487 4.840 4.350 0.004 0.000 0.278 148 E C -1.488 175.230 176.600 0.195 0.000 1.004 148 E CA -0.772 55.732 56.400 0.173 0.000 0.823 148 E CB 3.189 32.975 29.700 0.144 0.000 1.396 148 E HN 0.750 nan 8.360 nan 0.000 0.463 149 K N 0.659 121.163 120.400 0.174 0.000 3.040 149 K HA 0.226 4.549 4.320 0.004 0.000 0.300 149 K C -1.516 175.156 176.600 0.121 0.000 1.092 149 K CA -0.936 55.444 56.287 0.155 0.000 0.831 149 K CB 0.185 32.803 32.500 0.198 0.000 1.469 149 K HN 0.305 nan 8.250 nan 0.000 0.365 150 N N 1.328 120.083 118.700 0.091 0.000 2.444 150 N HA 0.226 4.968 4.740 0.004 0.000 0.271 150 N C 0.052 175.609 175.510 0.078 0.000 1.069 150 N CA -0.347 52.749 53.050 0.078 0.000 0.965 150 N CB 0.854 39.374 38.487 0.055 0.000 1.092 150 N HN 0.679 nan 8.380 nan 0.000 0.476 151 L N 2.466 123.745 121.223 0.094 0.000 2.592 151 L HA 0.251 4.594 4.340 0.004 0.000 0.227 151 L C 1.224 178.192 176.870 0.163 0.000 1.127 151 L CA 0.113 55.010 54.840 0.095 0.000 0.884 151 L CB -0.572 41.539 42.059 0.086 0.000 1.065 151 L HN 0.797 nan 8.230 nan 0.000 0.457 152 G N -1.343 107.545 108.800 0.146 0.000 2.814 152 G HA2 -0.316 3.647 3.960 0.004 0.000 0.677 152 G HA3 -0.316 3.647 3.960 0.004 0.000 0.677 152 G C -0.153 174.943 174.900 0.326 0.000 1.429 152 G CA -0.240 44.948 45.100 0.147 0.000 0.868 152 G HN 0.217 nan 8.290 nan 0.000 0.553 153 Y N -1.982 118.316 120.300 -0.003 0.000 4.604 153 Y HA -0.122 4.430 4.550 0.004 0.000 0.230 153 Y C 2.320 178.231 175.900 0.018 0.000 1.066 153 Y CA 2.242 60.345 58.100 0.005 0.000 1.990 153 Y CB -1.645 36.814 38.460 -0.001 0.000 1.619 153 Y HN 2.730 nan 8.280 nan 0.000 0.649 154 G N -0.043 108.832 108.800 0.124 0.000 2.324 154 G HA2 -0.250 3.713 3.960 0.004 0.000 0.292 154 G HA3 -0.250 3.713 3.960 0.004 0.000 0.292 154 G C 0.480 175.448 174.900 0.112 0.000 1.079 154 G CA 0.450 45.606 45.100 0.094 0.000 1.026 154 G HN 0.569 nan 8.290 nan 0.000 0.506 155 L N -1.835 119.463 121.223 0.125 0.000 2.586 155 L HA 0.454 4.797 4.340 0.004 0.000 0.204 155 L C 1.312 178.251 176.870 0.115 0.000 1.053 155 L CA -0.039 54.876 54.840 0.125 0.000 0.856 155 L CB 0.162 42.302 42.059 0.135 0.000 1.192 155 L HN 0.404 nan 8.230 nan 0.000 0.484 156 R N 0.995 121.561 120.500 0.111 0.000 1.041 156 R HA -0.177 4.166 4.340 0.004 0.000 0.426 156 R C -0.827 175.553 176.300 0.133 0.000 1.363 156 R CA 0.807 56.973 56.100 0.110 0.000 1.277 156 R CB -0.332 30.024 30.300 0.093 0.000 3.597 156 R HN 0.346 nan 8.270 nan 0.000 0.505 157 M N 1.695 121.385 119.600 0.151 0.000 2.433 157 M HA 0.688 5.171 4.480 0.004 0.000 0.290 157 M C -1.480 174.946 176.300 0.209 0.000 1.173 157 M CA -0.550 54.863 55.300 0.188 0.000 0.905 157 M CB 2.443 35.167 32.600 0.206 0.000 1.692 157 M HN 0.430 nan 8.290 nan 0.000 0.462 158 K N 1.987 122.528 120.400 0.235 0.000 2.345 158 K HA 0.962 5.285 4.320 0.004 0.000 0.255 158 K C -0.918 175.912 176.600 0.384 0.000 0.934 158 K CA -0.060 56.394 56.287 0.278 0.000 0.801 158 K CB 2.022 34.647 32.500 0.207 0.000 1.137 158 K HN 1.088 nan 8.250 nan 0.000 0.424 159 G N 2.540 111.621 108.800 0.468 0.000 2.645 159 G HA2 0.701 4.664 3.960 0.004 0.000 0.292 159 G HA3 0.701 4.664 3.960 0.004 0.000 0.292 159 G C -1.764 173.175 174.900 0.064 0.000 1.415 159 G CA -0.651 44.649 45.100 0.334 0.000 0.785 159 G HN 0.797 nan 8.290 nan 0.000 0.483 160 I N -0.815 119.424 120.570 -0.552 0.000 2.746 160 I HA 0.624 4.797 4.170 0.004 0.000 0.290 160 I C -1.987 173.613 176.117 -0.862 0.000 1.600 160 I CA -0.902 59.977 61.300 -0.702 0.000 1.019 160 I CB 1.991 39.207 38.000 -1.306 0.000 1.426 160 I HN 0.772 nan 8.210 nan 0.000 0.460 161 M N 6.903 126.101 119.600 -0.670 0.000 2.326 161 M HA 0.450 4.933 4.480 0.004 0.000 0.292 161 M C -0.794 175.387 176.300 -0.198 0.000 1.081 161 M CA -0.330 54.633 55.300 -0.563 0.000 0.919 161 M CB 2.029 34.120 32.600 -0.849 0.000 1.634 161 M HN 0.769 nan 8.290 nan 0.000 0.451 162 T N 1.139 115.611 114.554 -0.137 0.000 2.860 162 T HA 0.370 4.723 4.350 0.004 0.000 0.299 162 T C 0.272 174.953 174.700 -0.031 0.000 1.045 162 T CA -0.497 61.573 62.100 -0.049 0.000 1.071 162 T CB 0.747 69.608 68.868 -0.011 0.000 0.985 162 T HN 0.700 nan 8.240 nan 0.000 0.537 163 S N 0.452 116.129 115.700 -0.037 0.000 2.512 163 S HA 0.691 5.163 4.470 0.004 0.000 0.291 163 S C -0.245 174.257 174.600 -0.164 0.000 1.151 163 S CA -0.434 57.738 58.200 -0.047 0.000 1.120 163 S CB -0.537 62.631 63.200 -0.054 0.000 1.029 163 S HN 1.480 nan 8.310 nan 0.000 0.485 164 A N 2.048 124.750 122.820 -0.196 0.000 2.549 164 A HA 0.728 5.050 4.320 0.004 0.000 0.291 164 A C 0.757 178.224 177.584 -0.195 0.000 1.034 164 A CA -0.461 51.328 52.037 -0.414 0.000 0.655 164 A CB -0.326 18.538 19.000 -0.226 0.000 1.299 164 A HN 1.030 nan 8.150 nan 0.000 0.427 165 G N -0.615 108.062 108.800 -0.205 0.000 2.450 165 G HA2 0.070 4.032 3.960 0.004 0.000 0.220 165 G HA3 0.070 4.032 3.960 0.004 0.000 0.220 165 G C 0.339 175.296 174.900 0.095 0.000 1.130 165 G CA 1.372 46.566 45.100 0.155 0.000 0.760 165 G HN 0.720 nan 8.290 nan 0.000 0.557 166 E N 0.671 120.876 120.200 0.008 0.000 2.267 166 E HA 0.556 4.909 4.350 0.004 0.000 0.241 166 E C -0.135 176.441 176.600 -0.041 0.000 0.950 166 E CA -0.589 55.804 56.400 -0.013 0.000 0.776 166 E CB 1.342 31.029 29.700 -0.023 0.000 1.207 166 E HN 0.281 nan 8.360 nan 0.000 0.436 167 A N 3.254 126.047 122.820 -0.046 0.000 2.282 167 A HA 0.613 4.935 4.320 0.004 0.000 0.319 167 A C -0.263 177.220 177.584 -0.169 0.000 1.121 167 A CA -0.579 51.407 52.037 -0.086 0.000 0.836 167 A CB 0.875 19.846 19.000 -0.048 0.000 1.146 167 A HN 0.379 nan 8.150 nan 0.000 0.494 168 K N 0.289 120.552 120.400 -0.228 0.000 2.422 168 K HA 0.604 4.926 4.320 0.004 0.000 0.251 168 K C -1.366 174.984 176.600 -0.417 0.000 0.933 168 K CA -0.302 55.768 56.287 -0.361 0.000 0.798 168 K CB 2.415 34.594 32.500 -0.535 0.000 1.238 168 K HN 0.750 nan 8.250 nan 0.000 0.428 169 M N 2.561 121.913 119.600 -0.414 0.000 2.213 169 M HA 0.218 4.701 4.480 0.004 0.000 0.286 169 M C -1.808 174.279 176.300 -0.355 0.000 1.008 169 M CA -0.410 54.626 55.300 -0.440 0.000 0.937 169 M CB 2.075 34.453 32.600 -0.370 0.000 1.600 169 M HN 0.613 nan 8.290 nan 0.000 0.450 170 Q N 5.026 124.592 119.800 -0.389 0.000 2.330 170 Q HA 0.712 5.054 4.340 0.004 0.000 0.269 170 Q C -1.830 174.119 176.000 -0.086 0.000 1.022 170 Q CA -0.523 55.170 55.803 -0.184 0.000 0.796 170 Q CB 1.829 30.502 28.738 -0.109 0.000 1.271 170 Q HN 0.833 nan 8.270 nan 0.000 0.450 171 I N 2.104 122.710 120.570 0.060 0.000 3.042 171 I HA 0.565 4.738 4.170 0.004 0.000 0.310 171 I C -0.940 175.305 176.117 0.213 0.000 1.117 171 I CA -0.963 60.435 61.300 0.163 0.000 1.003 171 I CB 2.558 40.669 38.000 0.185 0.000 1.228 171 I HN 0.421 nan 8.210 nan 0.000 0.443 172 K N 3.770 124.313 120.400 0.239 0.000 2.535 172 K HA 0.535 4.858 4.320 0.004 0.000 0.251 172 K C -1.980 174.753 176.600 0.223 0.000 0.942 172 K CA -0.567 55.845 56.287 0.208 0.000 0.798 172 K CB 1.952 34.557 32.500 0.175 0.000 1.267 172 K HN 0.399 nan 8.250 nan 0.000 0.434 173 I N 3.140 123.858 120.570 0.246 0.000 2.382 173 I HA 0.274 4.446 4.170 0.004 0.000 0.285 173 I C -0.153 176.077 176.117 0.188 0.000 1.007 173 I CA -0.477 60.983 61.300 0.267 0.000 1.142 173 I CB 0.996 39.270 38.000 0.457 0.000 1.289 173 I HN 0.501 nan 8.210 nan 0.000 0.453 174 S N 6.606 122.392 115.700 0.143 0.000 2.718 174 S HA 0.751 5.223 4.470 0.004 0.000 0.300 174 S C 0.202 174.862 174.600 0.100 0.000 1.117 174 S CA -0.797 57.462 58.200 0.098 0.000 1.002 174 S CB 2.438 65.683 63.200 0.075 0.000 1.092 174 S HN 0.695 nan 8.310 nan 0.000 0.542 175 R N 0.000 120.544 120.500 0.074 0.000 2.786 175 R HA 0.000 4.343 4.340 0.004 0.000 0.208 175 R CA 0.000 56.143 56.100 0.072 0.000 0.921 175 R CB 0.000 30.338 30.300 0.064 0.000 0.687 175 R HN 0.000 nan 8.270 nan 0.000 0.535