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 3h4p_1_m DATA FIRST_RESID 7 DATA SEQUENCE TTTVGLICDD AVILATDKRA SLGNLVADKE AKKLYKIDDY IAMTIAGSVG DATA SEQUENCE DAQAIVRLLI AEAKLYKMRT GRNIPPLACA TLLSNILHSS RMFPFLTQII DATA SEQUENCE IGGYDLLEGA KLFSLDPLGG MNEEKTFTAT GSGSPIAYGV LEAGYDRDMS DATA SEQUENCE VEEGIKLALN ALKSAMERDT FSGNGISLAV ITKDGVKIFE DEEIEKILDS DATA SEQUENCE MK 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.743 174.700 0.071 0.000 1.109 7 T CA 0.000 62.151 62.100 0.084 0.000 1.349 7 T CB 0.000 68.912 68.868 0.074 0.000 0.612 8 T N 2.112 116.707 114.554 0.068 0.000 4.209 8 T HA 0.489 4.839 4.350 -0.000 0.000 0.319 8 T C -0.658 174.084 174.700 0.071 0.000 0.730 8 T CA -0.091 62.049 62.100 0.066 0.000 0.949 8 T CB 0.333 69.242 68.868 0.069 0.000 1.110 8 T HN 0.706 nan 8.240 nan 0.000 0.470 9 T N 1.148 115.748 114.554 0.076 0.000 2.885 9 T HA 0.864 5.214 4.350 -0.000 0.000 0.285 9 T C 0.072 174.831 174.700 0.098 0.000 1.019 9 T CA -0.774 61.373 62.100 0.078 0.000 1.010 9 T CB 1.627 70.538 68.868 0.072 0.000 1.022 9 T HN 0.723 nan 8.240 nan 0.000 0.466 10 V N -0.742 119.225 119.914 0.088 0.000 2.864 10 V HA 1.009 5.129 4.120 -0.000 0.000 0.314 10 V C 0.307 176.447 176.094 0.078 0.000 1.073 10 V CA -0.862 61.496 62.300 0.097 0.000 0.956 10 V CB 1.411 33.285 31.823 0.084 0.000 1.023 10 V HN 1.380 nan 8.190 nan 0.000 0.435 11 G N 2.636 111.482 108.800 0.076 0.000 2.682 11 G HA2 0.812 4.771 3.960 -0.000 0.000 0.300 11 G HA3 0.812 4.771 3.960 -0.000 0.000 0.300 11 G C -1.307 173.627 174.900 0.055 0.000 1.391 11 G CA -0.688 44.445 45.100 0.055 0.000 0.990 11 G HN 1.689 nan 8.290 nan 0.000 0.501 12 L N -0.591 120.667 121.223 0.059 0.000 2.672 12 L HA 0.679 5.019 4.340 -0.000 0.000 0.256 12 L C -1.697 175.241 176.870 0.114 0.000 0.946 12 L CA -1.189 53.704 54.840 0.089 0.000 0.889 12 L CB 1.846 43.977 42.059 0.121 0.000 1.441 12 L HN 0.423 nan 8.230 nan 0.000 0.418 13 I N 2.373 123.034 120.570 0.152 0.000 2.306 13 I HA 0.349 4.519 4.170 -0.000 0.000 0.288 13 I C -0.725 175.509 176.117 0.195 0.000 1.036 13 I CA -0.305 61.079 61.300 0.141 0.000 1.221 13 I CB 1.268 39.321 38.000 0.088 0.000 1.385 13 I HN 0.595 nan 8.210 nan 0.000 0.472 14 C N 5.806 125.184 119.300 0.129 0.000 2.258 14 C HA 0.333 4.793 4.460 -0.000 0.000 0.321 14 C C 0.664 175.683 174.990 0.050 0.000 1.168 14 C CA -0.479 58.585 59.018 0.077 0.000 1.531 14 C CB -0.703 27.070 27.740 0.055 0.000 2.095 14 C HN 0.931 nan 8.230 nan 0.000 0.449 15 D N 2.039 122.462 120.400 0.037 0.000 4.372 15 D HA -0.243 4.397 4.640 -0.000 0.000 0.169 15 D C 0.799 177.138 176.300 0.066 0.000 0.680 15 D CA 2.439 56.460 54.000 0.035 0.000 1.152 15 D CB -0.706 40.103 40.800 0.016 0.000 0.585 15 D HN 0.594 nan 8.370 nan 0.000 0.493 16 D N 0.629 121.065 120.400 0.061 0.000 2.157 16 D HA 0.237 4.876 4.640 -0.000 0.000 0.197 16 D C 1.049 177.446 176.300 0.163 0.000 0.995 16 D CA 2.438 56.488 54.000 0.083 0.000 0.860 16 D CB -0.288 40.524 40.800 0.020 0.000 1.016 16 D HN 0.506 nan 8.370 nan 0.000 0.452 17 A N -0.757 122.131 122.820 0.113 0.000 3.978 17 A HA 0.703 5.023 4.320 -0.000 0.000 0.159 17 A C -1.037 176.615 177.584 0.114 0.000 0.922 17 A CA -0.470 51.663 52.037 0.160 0.000 0.937 17 A CB 0.758 19.788 19.000 0.050 0.000 1.509 17 A HN 0.018 nan 8.150 nan 0.000 0.739 18 V N -0.115 119.853 119.914 0.090 0.000 2.841 18 V HA 0.530 4.650 4.120 -0.000 0.000 0.310 18 V C -1.279 174.842 176.094 0.046 0.000 1.090 18 V CA -0.246 62.093 62.300 0.065 0.000 0.930 18 V CB 1.483 33.335 31.823 0.049 0.000 1.014 18 V HN 0.611 nan 8.190 nan 0.000 0.425 19 I N 3.865 124.467 120.570 0.052 0.000 2.525 19 I HA 0.634 4.804 4.170 -0.000 0.000 0.301 19 I C -0.542 175.599 176.117 0.041 0.000 0.992 19 I CA -0.375 60.955 61.300 0.050 0.000 1.162 19 I CB 1.624 39.670 38.000 0.076 0.000 1.332 19 I HN 0.335 nan 8.210 nan 0.000 0.458 20 L N 4.651 125.889 121.223 0.026 0.000 2.431 20 L HA 0.918 5.258 4.340 -0.000 0.000 0.266 20 L C -0.689 176.200 176.870 0.032 0.000 0.978 20 L CA -0.723 54.133 54.840 0.026 0.000 0.822 20 L CB 2.019 44.084 42.059 0.010 0.000 1.310 20 L HN 0.758 nan 8.230 nan 0.000 0.409 21 A N 1.229 124.077 122.820 0.046 0.000 2.486 21 A HA 0.880 5.199 4.320 -0.000 0.000 0.300 21 A C -0.413 177.200 177.584 0.047 0.000 1.048 21 A CA -0.319 51.749 52.037 0.052 0.000 0.696 21 A CB 2.079 21.120 19.000 0.069 0.000 1.278 21 A HN 0.715 nan 8.150 nan 0.000 0.405 22 T N -1.370 113.206 114.554 0.038 0.000 2.676 22 T HA 0.802 5.152 4.350 -0.000 0.000 0.269 22 T C -1.374 173.350 174.700 0.041 0.000 0.952 22 T CA -0.035 62.087 62.100 0.037 0.000 1.040 22 T CB 1.801 70.679 68.868 0.016 0.000 1.352 22 T HN 0.868 nan 8.240 nan 0.000 0.554 23 D N -0.400 120.025 120.400 0.042 0.000 2.575 23 D HA 0.198 4.838 4.640 -0.000 0.000 0.250 23 D C -0.345 175.978 176.300 0.038 0.000 1.279 23 D CA -0.772 53.253 54.000 0.042 0.000 0.925 23 D CB 1.519 42.351 40.800 0.053 0.000 1.261 23 D HN 0.640 nan 8.370 nan 0.000 0.567 24 K N 1.975 122.392 120.400 0.028 0.000 2.914 24 K HA -0.032 4.287 4.320 -0.000 0.000 0.246 24 K C 0.587 177.207 176.600 0.033 0.000 0.949 24 K CA 0.067 56.369 56.287 0.024 0.000 1.136 24 K CB -0.115 32.394 32.500 0.015 0.000 0.976 24 K HN 0.273 nan 8.250 nan 0.000 0.473 25 R N 1.184 121.710 120.500 0.043 0.000 2.246 25 R HA 0.315 4.655 4.340 -0.000 0.000 0.332 25 R C -1.015 175.322 176.300 0.062 0.000 0.974 25 R CA -0.257 55.870 56.100 0.044 0.000 0.837 25 R CB 0.948 31.273 30.300 0.042 0.000 1.145 25 R HN 0.092 nan 8.270 nan 0.000 0.467 26 A N 2.874 125.725 122.820 0.051 0.000 2.310 26 A HA 0.468 4.788 4.320 -0.000 0.000 0.299 26 A C -0.678 176.940 177.584 0.057 0.000 1.147 26 A CA -0.629 51.447 52.037 0.065 0.000 0.818 26 A CB 1.040 20.072 19.000 0.054 0.000 1.096 26 A HN 0.778 nan 8.150 nan 0.000 0.495 27 S N 1.952 117.710 115.700 0.097 0.000 2.539 27 S HA 0.343 4.813 4.470 -0.000 0.000 0.235 27 S C -0.687 173.979 174.600 0.109 0.000 1.326 27 S CA -0.388 57.861 58.200 0.082 0.000 1.183 27 S CB 0.677 64.009 63.200 0.220 0.000 1.073 27 S HN 0.751 nan 8.310 nan 0.000 0.480 28 L N 4.233 125.483 121.223 0.044 0.000 2.391 28 L HA 0.533 4.873 4.340 -0.000 0.000 0.249 28 L C 1.055 177.954 176.870 0.047 0.000 1.308 28 L CA 1.291 56.162 54.840 0.052 0.000 1.209 28 L CB -1.320 40.755 42.059 0.028 0.000 1.401 28 L HN 1.018 nan 8.230 nan 0.000 0.416 29 G N 3.342 112.210 108.800 0.113 0.000 2.591 29 G HA2 -0.539 3.421 3.960 -0.000 0.000 0.298 29 G HA3 -0.539 3.421 3.960 -0.000 0.000 0.298 29 G C 0.954 175.842 174.900 -0.019 0.000 1.195 29 G CA 0.686 45.854 45.100 0.113 0.000 0.989 29 G HN 0.782 nan 8.290 nan 0.000 0.551 30 N N 0.221 118.907 118.700 -0.024 0.000 2.069 30 N HA -0.006 4.734 4.740 -0.000 0.000 0.191 30 N C 1.254 176.699 175.510 -0.108 0.000 1.031 30 N CA 2.018 55.024 53.050 -0.073 0.000 0.852 30 N CB -0.274 38.194 38.487 -0.032 0.000 1.018 30 N HN 1.039 nan 8.380 nan 0.000 0.423 31 L N 1.024 122.206 121.223 -0.068 0.000 2.417 31 L HA 0.336 4.676 4.340 -0.000 0.000 0.268 31 L C -0.777 176.047 176.870 -0.077 0.000 1.158 31 L CA -0.525 54.279 54.840 -0.061 0.000 0.819 31 L CB 1.135 43.177 42.059 -0.029 0.000 1.112 31 L HN -0.050 nan 8.230 nan 0.000 0.458 32 V N 6.132 126.005 119.914 -0.069 0.000 2.368 32 V HA 0.434 4.554 4.120 -0.000 0.000 0.266 32 V C 1.075 177.154 176.094 -0.025 0.000 1.045 32 V CA 0.276 62.542 62.300 -0.057 0.000 0.899 32 V CB 0.010 31.799 31.823 -0.057 0.000 1.006 32 V HN 1.029 nan 8.190 nan 0.000 0.470 33 A N 3.139 125.953 122.820 -0.009 0.000 2.044 33 A HA 0.150 4.470 4.320 -0.000 0.000 0.213 33 A C 0.800 178.391 177.584 0.010 0.000 1.169 33 A CA 0.562 52.601 52.037 0.004 0.000 0.724 33 A CB 0.126 19.135 19.000 0.015 0.000 0.840 33 A HN 0.705 nan 8.150 nan 0.000 0.463 34 D N -0.867 119.541 120.400 0.014 0.000 2.686 34 D HA 0.151 4.791 4.640 -0.000 0.000 0.249 34 D C 0.014 176.323 176.300 0.015 0.000 1.260 34 D CA -0.335 53.676 54.000 0.018 0.000 0.910 34 D CB 1.379 42.196 40.800 0.029 0.000 1.323 34 D HN 0.116 nan 8.370 nan 0.000 0.561 35 K N 1.963 122.370 120.400 0.011 0.000 2.504 35 K HA -0.041 4.279 4.320 -0.000 0.000 0.195 35 K C -0.360 176.248 176.600 0.012 0.000 1.036 35 K CA 0.889 57.181 56.287 0.008 0.000 0.984 35 K CB 0.407 32.910 32.500 0.006 0.000 0.788 35 K HN 0.452 nan 8.250 nan 0.000 0.488 36 E N -0.128 120.082 120.200 0.017 0.000 2.640 36 E HA 0.210 4.560 4.350 -0.000 0.000 0.360 36 E C -1.964 174.649 176.600 0.022 0.000 1.014 36 E CA -0.255 56.155 56.400 0.017 0.000 0.757 36 E CB 1.623 31.331 29.700 0.013 0.000 1.565 36 E HN 0.222 nan 8.360 nan 0.000 0.381 37 A N 3.585 126.421 122.820 0.027 0.000 2.310 37 A HA 0.377 4.697 4.320 -0.000 0.000 0.304 37 A C -0.140 177.459 177.584 0.025 0.000 1.231 37 A CA -0.634 51.427 52.037 0.040 0.000 0.799 37 A CB 0.751 19.785 19.000 0.057 0.000 1.162 37 A HN 0.363 nan 8.150 nan 0.000 0.486 38 K N 1.739 122.140 120.400 0.003 0.000 2.524 38 K HA 0.030 4.350 4.320 -0.000 0.000 0.279 38 K C 0.246 176.805 176.600 -0.069 0.000 0.993 38 K CA 0.653 56.879 56.287 -0.102 0.000 1.030 38 K CB 0.347 32.722 32.500 -0.207 0.000 0.891 38 K HN 0.716 nan 8.250 nan 0.000 0.488 39 K N 2.975 123.305 120.400 -0.117 0.000 2.477 39 K HA 0.122 4.441 4.320 -0.000 0.000 0.208 39 K C -0.814 175.758 176.600 -0.045 0.000 1.117 39 K CA -0.283 56.008 56.287 0.007 0.000 1.039 39 K CB 0.515 33.043 32.500 0.048 0.000 0.937 39 K HN 0.274 nan 8.250 nan 0.000 0.570 40 L N 1.140 122.184 121.223 -0.298 0.000 2.343 40 L HA 0.428 4.768 4.340 -0.000 0.000 0.278 40 L C -1.713 174.887 176.870 -0.450 0.000 0.996 40 L CA -0.670 54.036 54.840 -0.222 0.000 0.831 40 L CB 0.772 42.743 42.059 -0.147 0.000 1.232 40 L HN -0.049 nan 8.230 nan 0.000 0.413 41 Y N 3.357 123.662 120.300 0.008 0.000 2.425 41 Y HA 0.453 5.003 4.550 -0.000 0.000 0.344 41 Y C -0.175 175.727 175.900 0.003 0.000 0.969 41 Y CA -0.744 57.360 58.100 0.006 0.000 1.052 41 Y CB 1.917 40.386 38.460 0.015 0.000 1.215 41 Y HN 0.443 nan 8.280 nan 0.000 0.451 42 K N 5.049 125.533 120.400 0.140 0.000 2.268 42 K HA 0.255 4.575 4.320 -0.000 0.000 0.276 42 K C 0.687 177.344 176.600 0.094 0.000 1.080 42 K CA -0.392 55.944 56.287 0.082 0.000 0.910 42 K CB 0.349 32.867 32.500 0.029 0.000 1.163 42 K HN 0.799 nan 8.250 nan 0.000 0.465 43 I N 0.499 121.119 120.570 0.084 0.000 2.277 43 I HA 0.125 4.294 4.170 -0.000 0.000 0.243 43 I C 0.163 176.318 176.117 0.063 0.000 1.094 43 I CA 0.983 62.322 61.300 0.066 0.000 1.393 43 I CB -0.797 37.231 38.000 0.046 0.000 1.078 43 I HN 0.548 nan 8.210 nan 0.000 0.417 44 D N 0.352 120.796 120.400 0.073 0.000 2.645 44 D HA 0.207 4.847 4.640 -0.000 0.000 0.228 44 D C 0.294 176.675 176.300 0.135 0.000 1.148 44 D CA -0.458 53.600 54.000 0.096 0.000 0.860 44 D CB 1.771 42.623 40.800 0.085 0.000 1.548 44 D HN -0.008 nan 8.370 nan 0.000 0.460 45 D N 1.315 121.825 120.400 0.183 0.000 2.357 45 D HA -0.184 4.456 4.640 -0.000 0.000 0.216 45 D C 0.687 177.025 176.300 0.062 0.000 0.973 45 D CA 1.279 55.366 54.000 0.146 0.000 0.912 45 D CB 0.050 40.978 40.800 0.215 0.000 0.900 45 D HN 0.538 nan 8.370 nan 0.000 0.501 46 Y N -0.696 119.626 120.300 0.037 0.000 2.453 46 Y HA 0.267 4.817 4.550 -0.000 0.000 0.247 46 Y C 0.579 176.516 175.900 0.063 0.000 1.124 46 Y CA -0.495 57.641 58.100 0.059 0.000 1.243 46 Y CB 0.914 39.420 38.460 0.077 0.000 1.213 46 Y HN -0.193 nan 8.280 nan 0.000 0.523 47 I N -0.243 120.428 120.570 0.169 0.000 2.689 47 I HA 0.722 4.892 4.170 -0.000 0.000 0.299 47 I C -0.486 175.678 176.117 0.078 0.000 1.059 47 I CA -0.931 60.439 61.300 0.117 0.000 1.055 47 I CB 2.148 40.209 38.000 0.102 0.000 1.243 47 I HN -0.130 nan 8.210 nan 0.000 0.425 48 A N 5.620 128.480 122.820 0.068 0.000 2.587 48 A HA 1.013 5.333 4.320 -0.000 0.000 0.293 48 A C -0.920 176.707 177.584 0.070 0.000 1.087 48 A CA -0.640 51.431 52.037 0.057 0.000 0.692 48 A CB 1.976 20.987 19.000 0.018 0.000 1.291 48 A HN 0.786 nan 8.150 nan 0.000 0.407 49 M N -0.149 119.505 119.600 0.090 0.000 2.631 49 M HA 0.852 5.332 4.480 -0.000 0.000 0.288 49 M C -0.527 175.845 176.300 0.121 0.000 1.260 49 M CA -0.359 55.002 55.300 0.102 0.000 0.842 49 M CB 2.252 34.914 32.600 0.103 0.000 1.743 49 M HN 0.913 nan 8.290 nan 0.000 0.461 50 T N 0.825 115.445 114.554 0.110 0.000 2.861 50 T HA 0.733 5.083 4.350 -0.000 0.000 0.287 50 T C -0.488 174.290 174.700 0.130 0.000 1.003 50 T CA -0.835 61.336 62.100 0.117 0.000 0.977 50 T CB 0.951 69.865 68.868 0.076 0.000 0.996 50 T HN 0.827 nan 8.240 nan 0.000 0.448 51 I N 1.383 122.055 120.570 0.170 0.000 2.428 51 I HA 0.864 5.033 4.170 -0.000 0.000 0.296 51 I C -0.207 175.977 176.117 0.112 0.000 0.985 51 I CA -1.323 60.060 61.300 0.140 0.000 1.260 51 I CB 1.423 39.522 38.000 0.165 0.000 1.389 51 I HN 0.861 nan 8.210 nan 0.000 0.484 52 A N 4.426 127.298 122.820 0.085 0.000 2.375 52 A HA 0.870 5.190 4.320 -0.000 0.000 0.295 52 A C 0.222 177.841 177.584 0.058 0.000 1.066 52 A CA 0.158 52.237 52.037 0.070 0.000 0.722 52 A CB 0.834 19.868 19.000 0.056 0.000 1.206 52 A HN 1.671 nan 8.150 nan 0.000 0.435 53 G N 0.943 109.777 108.800 0.057 0.000 2.709 53 G HA2 0.056 4.015 3.960 -0.000 0.000 0.228 53 G HA3 0.056 4.015 3.960 -0.000 0.000 0.228 53 G C 0.779 175.714 174.900 0.058 0.000 1.215 53 G CA 0.382 45.508 45.100 0.044 0.000 1.003 53 G HN 2.150 nan 8.290 nan 0.000 0.584 54 S N 1.711 117.446 115.700 0.058 0.000 2.870 54 S HA 0.236 4.706 4.470 -0.000 0.000 0.334 54 S C 2.154 176.791 174.600 0.061 0.000 1.115 54 S CA 1.108 59.342 58.200 0.057 0.000 1.570 54 S CB -0.798 62.439 63.200 0.062 0.000 1.405 54 S HN 1.983 nan 8.310 nan 0.000 0.605 55 V N 4.586 124.536 119.914 0.059 0.000 2.227 55 V HA -0.169 3.950 4.120 -0.000 0.000 0.249 55 V C 2.656 178.775 176.094 0.042 0.000 1.046 55 V CA 2.193 64.529 62.300 0.060 0.000 1.015 55 V CB -1.926 29.934 31.823 0.060 0.000 0.648 55 V HN 0.741 nan 8.190 nan 0.000 0.460 56 G N -0.527 108.288 108.800 0.025 0.000 2.527 56 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 56 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 56 G C 1.063 175.959 174.900 -0.007 0.000 1.117 56 G CA 1.124 46.227 45.100 0.005 0.000 0.759 56 G HN 0.640 nan 8.290 nan 0.000 0.556 57 D N 0.404 120.809 120.400 0.008 0.000 2.232 57 D HA 0.167 4.807 4.640 -0.000 0.000 0.220 57 D C 2.841 179.222 176.300 0.135 0.000 0.982 57 D CA 1.064 55.077 54.000 0.021 0.000 0.892 57 D CB -0.560 40.253 40.800 0.021 0.000 1.040 57 D HN 0.153 nan 8.370 nan 0.000 0.463 58 A N 1.174 124.074 122.820 0.133 0.000 1.892 58 A HA -0.268 4.051 4.320 -0.000 0.000 0.218 58 A C 2.027 179.623 177.584 0.020 0.000 1.188 58 A CA 1.691 53.789 52.037 0.100 0.000 0.631 58 A CB -0.733 18.316 19.000 0.082 0.000 0.822 58 A HN 0.175 nan 8.150 nan 0.000 0.447 59 Q N -0.683 119.113 119.800 -0.006 0.000 2.103 59 Q HA -0.329 4.011 4.340 -0.000 0.000 0.213 59 Q C 2.458 178.417 176.000 -0.068 0.000 1.008 59 Q CA 2.227 57.989 55.803 -0.068 0.000 0.879 59 Q CB -0.813 27.909 28.738 -0.025 0.000 0.946 59 Q HN 0.715 nan 8.270 nan 0.000 0.413 60 A N 0.862 123.678 122.820 -0.007 0.000 1.855 60 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 60 A C 2.130 179.729 177.584 0.026 0.000 1.191 60 A CA 1.081 53.123 52.037 0.009 0.000 0.613 60 A CB -0.751 18.265 19.000 0.028 0.000 0.829 60 A HN 0.356 nan 8.150 nan 0.000 0.442 61 I N 0.098 120.723 120.570 0.091 0.000 2.479 61 I HA -0.276 3.894 4.170 -0.000 0.000 0.258 61 I C 2.166 178.269 176.117 -0.024 0.000 1.165 61 I CA 1.173 62.511 61.300 0.063 0.000 1.422 61 I CB -0.330 37.719 38.000 0.081 0.000 1.087 61 I HN 0.187 nan 8.210 nan 0.000 0.441 62 V N 0.717 120.581 119.914 -0.084 0.000 2.232 62 V HA -0.228 3.891 4.120 -0.000 0.000 0.239 62 V C 2.399 178.433 176.094 -0.100 0.000 1.040 62 V CA 1.631 63.842 62.300 -0.150 0.000 0.996 62 V CB -0.733 30.858 31.823 -0.385 0.000 0.638 62 V HN 0.335 nan 8.190 nan 0.000 0.453 63 R N 0.463 120.900 120.500 -0.105 0.000 2.117 63 R HA -0.124 4.216 4.340 -0.000 0.000 0.243 63 R C 1.751 178.037 176.300 -0.025 0.000 1.143 63 R CA 1.283 57.350 56.100 -0.055 0.000 0.968 63 R CB -0.613 29.659 30.300 -0.047 0.000 0.863 63 R HN 0.430 nan 8.270 nan 0.000 0.444 64 L N 1.226 122.439 121.223 -0.016 0.000 2.855 64 L HA 0.071 4.410 4.340 -0.000 0.000 0.257 64 L C 1.435 178.302 176.870 -0.005 0.000 1.206 64 L CA 0.325 55.165 54.840 0.001 0.000 1.042 64 L CB -0.252 41.822 42.059 0.025 0.000 1.321 64 L HN 0.309 nan 8.230 nan 0.000 0.417 65 L N -2.059 119.157 121.223 -0.012 0.000 1.665 65 L HA 0.116 4.456 4.340 -0.000 0.000 0.152 65 L C 1.849 178.715 176.870 -0.008 0.000 1.320 65 L CA 0.233 55.064 54.840 -0.015 0.000 1.147 65 L CB -0.080 41.963 42.059 -0.027 0.000 2.398 65 L HN -0.048 nan 8.230 nan 0.000 0.483 66 I N 1.729 122.296 120.570 -0.006 0.000 2.248 66 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 66 I C 2.645 178.771 176.117 0.016 0.000 1.107 66 I CA 1.484 62.789 61.300 0.009 0.000 1.373 66 I CB -0.709 37.299 38.000 0.014 0.000 1.055 66 I HN 0.453 nan 8.210 nan 0.000 0.418 67 A N 0.666 123.492 122.820 0.011 0.000 1.851 67 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 67 A C 2.312 179.911 177.584 0.025 0.000 1.195 67 A CA 1.729 53.776 52.037 0.017 0.000 0.622 67 A CB -0.628 18.379 19.000 0.012 0.000 0.831 67 A HN 0.388 nan 8.150 nan 0.000 0.444 68 E N -0.336 119.875 120.200 0.020 0.000 2.187 68 E HA -0.222 4.128 4.350 -0.000 0.000 0.199 68 E C 2.209 178.837 176.600 0.048 0.000 1.004 68 E CA 1.230 57.648 56.400 0.030 0.000 0.813 68 E CB -0.302 29.405 29.700 0.013 0.000 0.736 68 E HN 0.611 nan 8.360 nan 0.000 0.468 69 A N 1.330 124.166 122.820 0.028 0.000 1.843 69 A HA -0.056 4.264 4.320 -0.000 0.000 0.213 69 A C 1.450 179.074 177.584 0.066 0.000 1.239 69 A CA 0.523 52.573 52.037 0.021 0.000 0.606 69 A CB -0.235 18.764 19.000 -0.002 0.000 0.903 69 A HN 0.003 nan 8.150 nan 0.000 0.455 70 K N -0.067 120.366 120.400 0.055 0.000 2.620 70 K HA 0.239 4.559 4.320 -0.000 0.000 0.234 70 K C 0.059 176.697 176.600 0.063 0.000 1.194 70 K CA 0.209 56.533 56.287 0.062 0.000 1.186 70 K CB -0.302 32.228 32.500 0.050 0.000 1.270 70 K HN 0.494 nan 8.250 nan 0.000 0.235 71 L N -2.127 119.149 121.223 0.088 0.000 1.508 71 L HA 0.010 4.350 4.340 -0.000 0.000 0.102 71 L C 1.486 178.421 176.870 0.107 0.000 1.464 71 L CA -0.236 54.650 54.840 0.077 0.000 1.110 71 L CB -0.392 41.707 42.059 0.066 0.000 2.263 71 L HN 0.258 nan 8.230 nan 0.000 0.455 72 Y N 1.866 122.161 120.300 -0.008 0.000 2.096 72 Y HA -0.423 4.127 4.550 -0.000 0.000 0.278 72 Y C 2.526 178.418 175.900 -0.014 0.000 1.192 72 Y CA 2.846 60.938 58.100 -0.013 0.000 1.143 72 Y CB -0.055 38.396 38.460 -0.016 0.000 0.963 72 Y HN 0.347 nan 8.280 nan 0.000 0.505 73 K N 0.111 120.719 120.400 0.347 0.000 2.001 73 K HA -0.272 4.048 4.320 -0.000 0.000 0.214 73 K C 2.002 178.659 176.600 0.094 0.000 1.050 73 K CA 2.369 58.788 56.287 0.221 0.000 0.934 73 K CB -0.321 32.255 32.500 0.127 0.000 0.718 73 K HN 0.443 nan 8.250 nan 0.000 0.443 74 M N 0.295 119.931 119.600 0.060 0.000 2.059 74 M HA -0.156 4.324 4.480 -0.000 0.000 0.259 74 M C 2.320 178.608 176.300 -0.021 0.000 1.072 74 M CA 1.691 57.002 55.300 0.019 0.000 1.117 74 M CB -0.537 32.075 32.600 0.021 0.000 1.320 74 M HN 0.148 nan 8.290 nan 0.000 0.408 75 R N -0.760 119.713 120.500 -0.046 0.000 2.211 75 R HA -0.107 4.233 4.340 -0.000 0.000 0.240 75 R C 1.027 177.244 176.300 -0.139 0.000 1.144 75 R CA 1.264 57.310 56.100 -0.091 0.000 0.992 75 R CB -0.286 29.947 30.300 -0.111 0.000 0.869 75 R HN 0.318 nan 8.270 nan 0.000 0.462 76 T N -1.413 113.041 114.554 -0.166 0.000 3.948 76 T HA 0.264 4.614 4.350 -0.000 0.000 0.303 76 T C 0.622 175.269 174.700 -0.088 0.000 0.942 76 T CA 0.463 62.453 62.100 -0.184 0.000 1.028 76 T CB 0.216 68.867 68.868 -0.362 0.000 1.154 76 T HN 0.465 nan 8.240 nan 0.000 0.471 77 G N 3.006 111.786 108.800 -0.033 0.000 4.862 77 G HA2 -0.378 3.581 3.960 -0.000 0.000 0.344 77 G HA3 -0.378 3.581 3.960 -0.000 0.000 0.344 77 G C 0.185 175.102 174.900 0.028 0.000 1.365 77 G CA 0.506 45.605 45.100 -0.002 0.000 1.066 77 G HN 0.702 nan 8.290 nan 0.000 0.808 78 R N 2.331 122.854 120.500 0.040 0.000 2.976 78 R HA 0.070 4.410 4.340 -0.000 0.000 0.354 78 R C 0.262 176.626 176.300 0.106 0.000 0.794 78 R CA 0.428 56.561 56.100 0.054 0.000 1.085 78 R CB -0.570 29.786 30.300 0.092 0.000 0.896 78 R HN 0.525 nan 8.270 nan 0.000 0.393 79 N N 4.572 123.243 118.700 -0.049 0.000 2.160 79 N HA -0.146 4.594 4.740 -0.000 0.000 0.283 79 N C -0.059 175.394 175.510 -0.094 0.000 1.363 79 N CA 0.514 53.522 53.050 -0.071 0.000 0.848 79 N CB 0.140 38.481 38.487 -0.244 0.000 1.127 79 N HN 0.331 nan 8.380 nan 0.000 0.493 80 I N 2.488 122.949 120.570 -0.181 0.000 3.583 80 I HA -0.184 3.986 4.170 -0.000 0.000 0.321 80 I C -1.854 174.043 176.117 -0.367 0.000 1.226 80 I CA -0.224 60.642 61.300 -0.723 0.000 1.603 80 I CB -1.301 36.280 38.000 -0.699 0.000 1.352 80 I HN 0.308 nan 8.210 nan 0.000 0.460 81 P HA -0.036 nan 4.420 nan 0.000 0.264 81 P C -1.539 175.702 177.300 -0.099 0.000 1.183 81 P CA -0.860 62.166 63.100 -0.123 0.000 0.763 81 P CB 0.070 31.727 31.700 -0.072 0.000 0.807 82 P HA -0.202 nan 4.420 nan 0.000 0.211 82 P C 1.374 178.695 177.300 0.035 0.000 1.181 82 P CA 1.866 65.012 63.100 0.077 0.000 0.929 82 P CB -0.429 31.389 31.700 0.197 0.000 0.789 83 L N -3.753 117.534 121.223 0.107 0.000 2.661 83 L HA 0.019 4.359 4.340 -0.000 0.000 0.236 83 L C 2.150 178.860 176.870 -0.267 0.000 1.176 83 L CA 1.581 56.320 54.840 -0.169 0.000 0.836 83 L CB -1.344 40.768 42.059 0.088 0.000 0.960 83 L HN -0.081 nan 8.230 nan 0.000 0.455 84 A N -0.296 122.416 122.820 -0.180 0.000 1.984 84 A HA -0.016 4.304 4.320 -0.000 0.000 0.203 84 A C 2.346 179.814 177.584 -0.193 0.000 1.292 84 A CA 0.513 52.448 52.037 -0.171 0.000 0.782 84 A CB -0.944 17.970 19.000 -0.144 0.000 0.924 84 A HN 0.578 nan 8.150 nan 0.000 0.475 85 C N 0.515 119.690 119.300 -0.208 0.000 2.393 85 C HA -0.030 4.430 4.460 -0.000 0.000 0.276 85 C C 2.906 177.797 174.990 -0.165 0.000 1.215 85 C CA 1.774 60.685 59.018 -0.178 0.000 1.743 85 C CB -1.364 26.291 27.740 -0.141 0.000 2.044 85 C HN 0.695 nan 8.230 nan 0.000 0.464 86 A N 0.665 123.359 122.820 -0.211 0.000 1.892 86 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 86 A C 2.287 179.714 177.584 -0.261 0.000 1.188 86 A CA 2.923 54.798 52.037 -0.270 0.000 0.631 86 A CB -1.607 17.053 19.000 -0.567 0.000 0.822 86 A HN 0.756 nan 8.150 nan 0.000 0.447 87 T N -0.139 114.247 114.554 -0.280 0.000 3.155 87 T HA 0.052 4.402 4.350 -0.000 0.000 0.264 87 T C 1.452 176.062 174.700 -0.150 0.000 1.160 87 T CA 0.890 62.861 62.100 -0.215 0.000 1.075 87 T CB -0.199 68.551 68.868 -0.197 0.000 0.921 87 T HN 0.189 nan 8.240 nan 0.000 0.533 88 L N 0.880 122.020 121.223 -0.138 0.000 1.961 88 L HA 0.108 4.448 4.340 -0.000 0.000 0.209 88 L C 2.385 179.191 176.870 -0.107 0.000 1.075 88 L CA 1.476 56.254 54.840 -0.103 0.000 0.749 88 L CB -0.837 41.167 42.059 -0.091 0.000 0.890 88 L HN 0.221 nan 8.230 nan 0.000 0.433 89 L N -1.226 119.926 121.223 -0.118 0.000 2.034 89 L HA -0.357 3.982 4.340 -0.000 0.000 0.217 89 L C 2.743 179.537 176.870 -0.128 0.000 1.077 89 L CA 1.747 56.510 54.840 -0.129 0.000 0.769 89 L CB -0.854 41.134 42.059 -0.118 0.000 0.890 89 L HN 0.408 nan 8.230 nan 0.000 0.435 90 S N -0.103 115.522 115.700 -0.126 0.000 2.372 90 S HA -0.241 4.228 4.470 -0.000 0.000 0.227 90 S C 1.812 176.362 174.600 -0.083 0.000 1.044 90 S CA 2.006 60.139 58.200 -0.112 0.000 1.050 90 S CB -0.211 62.906 63.200 -0.138 0.000 0.901 90 S HN 0.460 nan 8.310 nan 0.000 0.447 91 N N 0.841 119.492 118.700 -0.082 0.000 2.148 91 N HA 0.067 4.807 4.740 -0.000 0.000 0.186 91 N C 1.936 177.423 175.510 -0.038 0.000 1.031 91 N CA 1.445 54.472 53.050 -0.038 0.000 0.848 91 N CB -0.501 37.958 38.487 -0.046 0.000 1.005 91 N HN 0.461 nan 8.380 nan 0.000 0.427 92 I N 1.598 122.117 120.570 -0.085 0.000 2.113 92 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 92 I C 2.192 178.202 176.117 -0.179 0.000 1.057 92 I CA 1.092 62.322 61.300 -0.117 0.000 1.314 92 I CB -0.390 37.530 38.000 -0.135 0.000 1.022 92 I HN 0.122 nan 8.210 nan 0.000 0.408 93 L N 0.262 121.341 121.223 -0.241 0.000 1.989 93 L HA -0.271 4.069 4.340 -0.000 0.000 0.211 93 L C 2.682 179.478 176.870 -0.124 0.000 1.071 93 L CA 2.284 56.926 54.840 -0.329 0.000 0.749 93 L CB -1.764 40.139 42.059 -0.262 0.000 0.890 93 L HN 0.415 nan 8.230 nan 0.000 0.431 94 H N -0.253 118.743 119.070 -0.123 0.000 2.545 94 H HA -0.096 4.460 4.556 -0.000 0.000 0.282 94 H C 2.274 177.573 175.328 -0.049 0.000 1.020 94 H CA 1.086 57.097 56.048 -0.062 0.000 1.243 94 H CB 0.346 30.074 29.762 -0.057 0.000 1.377 94 H HN 0.430 nan 8.280 nan 0.000 0.581 95 S N -1.285 114.383 115.700 -0.053 0.000 2.356 95 S HA -0.124 4.346 4.470 -0.000 0.000 0.223 95 S C 1.803 176.293 174.600 -0.183 0.000 1.032 95 S CA 1.250 59.376 58.200 -0.124 0.000 1.005 95 S CB -0.359 62.773 63.200 -0.113 0.000 0.867 95 S HN 0.259 nan 8.310 nan 0.000 0.449 96 S N 1.906 117.558 115.700 -0.080 0.000 2.596 96 S HA 0.306 4.776 4.470 -0.000 0.000 0.248 96 S C 1.327 176.017 174.600 0.149 0.000 1.162 96 S CA -0.566 57.675 58.200 0.068 0.000 1.185 96 S CB -0.021 63.369 63.200 0.316 0.000 0.833 96 S HN 0.701 nan 8.310 nan 0.000 0.472 97 R N 0.730 121.227 120.500 -0.006 0.000 2.057 97 R HA 0.168 4.507 4.340 -0.000 0.000 0.224 97 R C 1.869 178.209 176.300 0.068 0.000 1.136 97 R CA 0.945 57.039 56.100 -0.010 0.000 0.968 97 R CB -0.576 29.609 30.300 -0.191 0.000 0.863 97 R HN 0.293 nan 8.270 nan 0.000 0.433 98 M N 0.338 119.986 119.600 0.080 0.000 2.327 98 M HA -0.084 4.396 4.480 -0.000 0.000 0.258 98 M C -0.129 176.317 176.300 0.243 0.000 1.079 98 M CA 1.395 56.800 55.300 0.174 0.000 1.056 98 M CB -0.228 32.531 32.600 0.265 0.000 1.387 98 M HN 0.040 nan 8.290 nan 0.000 0.423 99 F N -0.573 119.368 119.950 -0.016 0.000 2.572 99 F HA 0.364 4.891 4.527 -0.000 0.000 0.342 99 F C -1.715 174.097 175.800 0.020 0.000 1.064 99 F CA -2.687 55.315 58.000 0.004 0.000 1.008 99 F CB 0.117 39.130 39.000 0.022 0.000 1.303 99 F HN -0.262 nan 8.300 nan 0.000 0.492 100 P HA 0.035 nan 4.420 nan 0.000 0.228 100 P C -0.568 176.795 177.300 0.106 0.000 1.748 100 P CA 0.486 63.637 63.100 0.085 0.000 0.909 100 P CB -0.629 31.072 31.700 0.001 0.000 1.882 101 F N 2.447 122.445 119.950 0.080 0.000 2.380 101 F HA 0.538 5.065 4.527 -0.000 0.000 0.319 101 F C 0.542 176.360 175.800 0.030 0.000 1.113 101 F CA -0.622 57.408 58.000 0.049 0.000 1.056 101 F CB 1.012 40.032 39.000 0.033 0.000 1.289 101 F HN -0.039 nan 8.300 nan 0.000 0.515 102 L N 0.577 122.196 121.223 0.661 0.000 3.041 102 L HA 0.682 5.022 4.340 -0.000 0.000 0.278 102 L C -0.950 176.114 176.870 0.323 0.000 1.051 102 L CA -0.388 54.651 54.840 0.331 0.000 0.957 102 L CB 1.088 43.242 42.059 0.159 0.000 1.538 102 L HN 0.739 nan 8.230 nan 0.000 0.393 103 T N 0.257 114.903 114.554 0.154 0.000 2.751 103 T HA 0.021 4.371 4.350 -0.000 0.000 0.473 103 T C -1.088 173.644 174.700 0.053 0.000 1.496 103 T CA -0.397 61.767 62.100 0.108 0.000 1.752 103 T CB -0.065 68.891 68.868 0.148 0.000 1.992 103 T HN 1.043 nan 8.240 nan 0.000 0.489 104 Q N 1.929 121.756 119.800 0.046 0.000 2.256 104 Q HA 0.800 5.139 4.340 -0.000 0.000 0.232 104 Q C 0.083 176.104 176.000 0.035 0.000 0.965 104 Q CA -0.563 55.260 55.803 0.032 0.000 0.908 104 Q CB 1.480 30.238 28.738 0.034 0.000 1.209 104 Q HN 0.686 nan 8.270 nan 0.000 0.489 105 I N 1.061 121.651 120.570 0.034 0.000 2.828 105 I HA 0.343 4.513 4.170 -0.000 0.000 0.295 105 I C -1.378 174.776 176.117 0.061 0.000 1.459 105 I CA -0.540 60.788 61.300 0.045 0.000 1.015 105 I CB 2.270 40.286 38.000 0.025 0.000 1.345 105 I HN 0.466 nan 8.210 nan 0.000 0.449 106 I N 6.662 127.276 120.570 0.074 0.000 2.478 106 I HA 0.469 4.638 4.170 -0.000 0.000 0.287 106 I C -0.509 175.664 176.117 0.093 0.000 1.042 106 I CA -0.672 60.679 61.300 0.085 0.000 1.067 106 I CB 1.830 39.875 38.000 0.075 0.000 1.233 106 I HN 0.288 nan 8.210 nan 0.000 0.431 107 I N 2.104 122.749 120.570 0.125 0.000 2.441 107 I HA 0.930 5.100 4.170 -0.000 0.000 0.295 107 I C -0.117 176.079 176.117 0.132 0.000 0.994 107 I CA -0.563 60.818 61.300 0.135 0.000 1.144 107 I CB 1.978 40.073 38.000 0.158 0.000 1.314 107 I HN 0.647 nan 8.210 nan 0.000 0.445 108 G N 3.268 112.122 108.800 0.090 0.000 2.733 108 G HA2 0.675 4.635 3.960 -0.000 0.000 0.289 108 G HA3 0.675 4.635 3.960 -0.000 0.000 0.289 108 G C -0.848 174.095 174.900 0.071 0.000 1.473 108 G CA -0.624 44.504 45.100 0.045 0.000 1.123 108 G HN 1.095 nan 8.290 nan 0.000 0.544 109 G N -0.206 108.644 108.800 0.084 0.000 2.694 109 G HA2 0.521 4.480 3.960 -0.000 0.000 0.290 109 G HA3 0.521 4.480 3.960 -0.000 0.000 0.290 109 G C -1.990 173.009 174.900 0.166 0.000 1.386 109 G CA -0.851 44.330 45.100 0.136 0.000 0.872 109 G HN 0.509 nan 8.290 nan 0.000 0.475 110 Y N 1.417 121.779 120.300 0.103 0.000 2.434 110 Y HA 0.305 4.855 4.550 -0.000 0.000 0.341 110 Y C 0.304 176.307 175.900 0.171 0.000 0.965 110 Y CA -0.798 57.374 58.100 0.119 0.000 1.205 110 Y CB 1.059 39.585 38.460 0.111 0.000 1.121 110 Y HN 0.434 nan 8.280 nan 0.000 0.507 111 D N 5.879 126.205 120.400 -0.123 0.000 2.401 111 D HA -0.021 4.619 4.640 -0.000 0.000 0.254 111 D C 1.285 177.561 176.300 -0.041 0.000 1.192 111 D CA 0.376 54.338 54.000 -0.063 0.000 0.885 111 D CB 0.889 41.629 40.800 -0.099 0.000 1.147 111 D HN 0.847 nan 8.370 nan 0.000 0.478 112 L N 3.274 124.502 121.223 0.008 0.000 2.184 112 L HA -0.336 4.004 4.340 -0.000 0.000 0.236 112 L C 2.245 179.144 176.870 0.050 0.000 1.120 112 L CA 2.227 57.075 54.840 0.014 0.000 0.844 112 L CB -0.931 41.095 42.059 -0.055 0.000 0.932 112 L HN 0.610 nan 8.230 nan 0.000 0.450 113 L N -4.926 116.291 121.223 -0.009 0.000 2.588 113 L HA 0.215 4.555 4.340 -0.000 0.000 0.194 113 L C 2.090 178.916 176.870 -0.073 0.000 1.070 113 L CA 0.348 55.182 54.840 -0.010 0.000 0.852 113 L CB -0.545 41.513 42.059 -0.002 0.000 1.199 113 L HN -0.064 nan 8.230 nan 0.000 0.486 114 E N 1.208 121.352 120.200 -0.095 0.000 2.401 114 E HA 0.115 4.465 4.350 -0.000 0.000 0.199 114 E C 1.123 177.601 176.600 -0.203 0.000 1.023 114 E CA 0.799 57.135 56.400 -0.107 0.000 0.859 114 E CB -0.087 29.572 29.700 -0.068 0.000 0.780 114 E HN 0.738 nan 8.360 nan 0.000 0.523 115 G N 0.612 109.162 108.800 -0.416 0.000 2.594 115 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 115 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 115 G C -0.552 173.751 174.900 -0.995 0.000 1.163 115 G CA -0.392 44.233 45.100 -0.792 0.000 1.074 115 G HN 0.429 nan 8.290 nan 0.000 0.589 116 A N 0.425 122.968 122.820 -0.461 0.000 2.309 116 A HA 0.753 5.073 4.320 -0.000 0.000 0.298 116 A C 0.105 177.590 177.584 -0.164 0.000 1.165 116 A CA 0.096 52.030 52.037 -0.172 0.000 0.821 116 A CB 1.001 20.037 19.000 0.059 0.000 1.102 116 A HN 0.636 nan 8.150 nan 0.000 0.500 117 K N 0.621 120.929 120.400 -0.154 0.000 2.395 117 K HA 0.711 5.031 4.320 -0.000 0.000 0.247 117 K C -1.923 174.454 176.600 -0.372 0.000 0.973 117 K CA -0.771 55.328 56.287 -0.314 0.000 0.828 117 K CB 2.190 34.513 32.500 -0.295 0.000 1.272 117 K HN 0.506 nan 8.250 nan 0.000 0.439 118 L N 2.222 123.051 121.223 -0.657 0.000 2.528 118 L HA 0.492 4.832 4.340 -0.000 0.000 0.267 118 L C -1.952 174.549 176.870 -0.615 0.000 0.961 118 L CA -0.344 54.214 54.840 -0.469 0.000 0.866 118 L CB 0.937 42.858 42.059 -0.229 0.000 1.248 118 L HN 0.440 nan 8.230 nan 0.000 0.404 119 F N 2.529 122.473 119.950 -0.010 0.000 2.518 119 F HA 0.619 5.146 4.527 -0.000 0.000 0.323 119 F C 0.612 176.405 175.800 -0.012 0.000 1.129 119 F CA -0.500 57.489 58.000 -0.018 0.000 0.920 119 F CB 2.227 41.213 39.000 -0.024 0.000 1.160 119 F HN 0.438 nan 8.300 nan 0.000 0.440 120 S N 2.548 118.352 115.700 0.173 0.000 2.652 120 S HA 0.830 5.300 4.470 -0.000 0.000 0.270 120 S C -1.257 173.393 174.600 0.083 0.000 1.243 120 S CA -0.257 58.002 58.200 0.099 0.000 0.999 120 S CB 0.874 64.113 63.200 0.064 0.000 0.973 120 S HN 0.542 nan 8.310 nan 0.000 0.544 121 L N 3.763 125.015 121.223 0.048 0.000 2.830 121 L HA 0.363 4.703 4.340 -0.000 0.000 0.259 121 L C -1.423 175.449 176.870 0.004 0.000 0.943 121 L CA -0.358 54.492 54.840 0.017 0.000 0.997 121 L CB 1.789 43.853 42.059 0.007 0.000 1.427 121 L HN 0.881 nan 8.230 nan 0.000 0.456 122 D N 4.570 124.967 120.400 -0.004 0.000 2.229 122 D HA 0.486 5.126 4.640 -0.000 0.000 0.249 122 D C -2.163 174.128 176.300 -0.015 0.000 1.027 122 D CA -2.041 51.957 54.000 -0.003 0.000 0.923 122 D CB 1.767 42.567 40.800 0.001 0.000 1.174 122 D HN 0.235 nan 8.370 nan 0.000 0.443 123 P HA -0.053 nan 4.420 nan 0.000 0.221 123 P C 1.605 178.897 177.300 -0.013 0.000 1.145 123 P CA 0.586 63.682 63.100 -0.007 0.000 0.795 123 P CB 0.263 31.995 31.700 0.053 0.000 0.775 124 L N -1.741 119.489 121.223 0.011 0.000 2.044 124 L HA 0.016 4.356 4.340 -0.000 0.000 0.205 124 L C 1.652 178.543 176.870 0.034 0.000 1.075 124 L CA 2.037 56.898 54.840 0.036 0.000 0.747 124 L CB -0.544 41.545 42.059 0.050 0.000 0.903 124 L HN 0.199 nan 8.230 nan 0.000 0.435 125 G N -2.110 106.693 108.800 0.005 0.000 2.870 125 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.216 125 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.216 125 G C 0.573 175.452 174.900 -0.034 0.000 0.973 125 G CA -0.265 44.824 45.100 -0.019 0.000 0.807 125 G HN 0.552 nan 8.290 nan 0.000 0.573 126 G N 0.891 109.680 108.800 -0.017 0.000 2.202 126 G HA2 0.388 4.348 3.960 -0.000 0.000 0.251 126 G HA3 0.388 4.348 3.960 -0.000 0.000 0.251 126 G C 0.051 174.935 174.900 -0.028 0.000 1.219 126 G CA 0.896 45.981 45.100 -0.024 0.000 0.943 126 G HN 0.730 nan 8.290 nan 0.000 0.465 127 M N 2.673 122.249 119.600 -0.040 0.000 2.456 127 M HA 0.547 5.027 4.480 -0.000 0.000 0.324 127 M C -0.817 175.488 176.300 0.008 0.000 1.124 127 M CA -0.828 54.454 55.300 -0.030 0.000 0.959 127 M CB 1.742 34.285 32.600 -0.095 0.000 1.692 127 M HN 0.512 nan 8.290 nan 0.000 0.444 128 N N 1.835 120.578 118.700 0.071 0.000 2.324 128 N HA 0.194 4.934 4.740 -0.000 0.000 0.285 128 N C -1.953 173.699 175.510 0.236 0.000 1.076 128 N CA -0.645 52.470 53.050 0.108 0.000 0.864 128 N CB 2.260 40.774 38.487 0.046 0.000 1.632 128 N HN 0.749 nan 8.380 nan 0.000 0.478 129 E N 1.457 121.822 120.200 0.276 0.000 2.316 129 E HA 0.042 4.392 4.350 -0.000 0.000 0.275 129 E C -0.995 175.578 176.600 -0.044 0.000 1.029 129 E CA -0.128 56.371 56.400 0.164 0.000 0.871 129 E CB 0.684 30.479 29.700 0.158 0.000 1.022 129 E HN 0.360 nan 8.360 nan 0.000 0.418 130 E N 3.493 123.600 120.200 -0.156 0.000 2.081 130 E HA 0.109 4.459 4.350 -0.000 0.000 0.281 130 E C -0.074 176.418 176.600 -0.180 0.000 0.986 130 E CA -0.112 56.191 56.400 -0.161 0.000 0.796 130 E CB 0.970 30.575 29.700 -0.158 0.000 1.085 130 E HN 0.416 nan 8.360 nan 0.000 0.398 131 K N 1.371 121.683 120.400 -0.148 0.000 2.167 131 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 131 K C 1.207 177.766 176.600 -0.069 0.000 1.052 131 K CA 1.601 57.828 56.287 -0.100 0.000 0.956 131 K CB 0.278 32.739 32.500 -0.066 0.000 0.735 131 K HN 0.575 nan 8.250 nan 0.000 0.451 132 T N -0.781 113.683 114.554 -0.151 0.000 3.587 132 T HA 0.222 4.572 4.350 -0.000 0.000 0.221 132 T C 0.343 174.912 174.700 -0.219 0.000 0.921 132 T CA -0.273 61.732 62.100 -0.158 0.000 1.426 132 T CB -0.217 68.461 68.868 -0.317 0.000 1.340 132 T HN 0.139 nan 8.240 nan 0.000 0.423 133 F N -0.391 119.286 119.950 -0.455 0.000 2.645 133 F HA 0.841 5.368 4.527 -0.000 0.000 0.310 133 F C -0.982 174.626 175.800 -0.320 0.000 1.102 133 F CA -1.037 56.714 58.000 -0.415 0.000 0.952 133 F CB 1.905 40.538 39.000 -0.612 0.000 1.326 133 F HN 0.352 nan 8.300 nan 0.000 0.456 134 T N 0.793 115.291 114.554 -0.093 0.000 3.087 134 T HA 0.727 5.077 4.350 -0.000 0.000 0.351 134 T C -1.937 172.856 174.700 0.155 0.000 1.520 134 T CA -0.107 61.957 62.100 -0.061 0.000 1.111 134 T CB 1.217 70.061 68.868 -0.040 0.000 1.353 134 T HN 1.509 nan 8.240 nan 0.000 0.481 135 A N 2.254 125.367 122.820 0.488 0.000 2.449 135 A HA 0.887 5.207 4.320 -0.000 0.000 0.302 135 A C -0.250 177.506 177.584 0.287 0.000 1.048 135 A CA -0.619 51.666 52.037 0.412 0.000 0.708 135 A CB 2.159 21.438 19.000 0.464 0.000 1.274 135 A HN 0.827 nan 8.150 nan 0.000 0.410 136 T N -0.143 114.495 114.554 0.140 0.000 2.916 136 T HA 0.843 5.193 4.350 -0.000 0.000 0.292 136 T C -0.121 174.604 174.700 0.041 0.000 1.064 136 T CA 0.483 62.616 62.100 0.055 0.000 1.011 136 T CB 1.552 70.451 68.868 0.053 0.000 1.152 136 T HN 2.648 nan 8.240 nan 0.000 0.510 137 G N 1.203 110.007 108.800 0.006 0.000 2.453 137 G HA2 0.217 4.177 3.960 -0.000 0.000 0.665 137 G HA3 0.217 4.177 3.960 -0.000 0.000 0.665 137 G C 0.699 175.592 174.900 -0.012 0.000 1.411 137 G CA 0.500 45.607 45.100 0.012 0.000 0.889 137 G HN 1.646 nan 8.290 nan 0.000 0.651 138 S N -0.088 115.599 115.700 -0.021 0.000 2.406 138 S HA -0.085 4.385 4.470 -0.000 0.000 0.242 138 S C 1.873 176.449 174.600 -0.040 0.000 1.079 138 S CA 2.532 60.688 58.200 -0.072 0.000 1.133 138 S CB -0.438 62.705 63.200 -0.095 0.000 1.005 138 S HN 2.344 nan 8.310 nan 0.000 0.443 139 G N 0.745 109.555 108.800 0.017 0.000 4.126 139 G HA2 0.489 4.449 3.960 -0.000 0.000 0.282 139 G HA3 0.489 4.449 3.960 -0.000 0.000 0.282 139 G C 0.705 175.621 174.900 0.027 0.000 1.221 139 G CA 0.239 45.356 45.100 0.029 0.000 1.527 139 G HN 0.653 nan 8.290 nan 0.000 0.612 140 S N 1.822 117.516 115.700 -0.009 0.000 2.371 140 S HA 0.095 4.565 4.470 -0.000 0.000 0.219 140 S C 0.419 175.008 174.600 -0.018 0.000 1.040 140 S CA 0.583 58.778 58.200 -0.008 0.000 0.958 140 S CB -0.362 62.786 63.200 -0.086 0.000 0.860 140 S HN 0.237 nan 8.310 nan 0.000 0.487 141 P HA -0.097 nan 4.420 nan 0.000 0.218 141 P C 1.455 178.786 177.300 0.051 0.000 1.146 141 P CA 1.040 64.095 63.100 -0.075 0.000 0.813 141 P CB -0.315 31.339 31.700 -0.076 0.000 0.778 142 I N 0.555 121.157 120.570 0.053 0.000 2.110 142 I HA -0.216 3.954 4.170 -0.000 0.000 0.236 142 I C 2.718 178.901 176.117 0.110 0.000 1.068 142 I CA 1.554 62.897 61.300 0.072 0.000 1.333 142 I CB -1.414 36.619 38.000 0.056 0.000 1.054 142 I HN -0.111 nan 8.210 nan 0.000 0.402 143 A N 0.276 123.169 122.820 0.123 0.000 1.940 143 A HA -0.292 4.027 4.320 -0.000 0.000 0.221 143 A C 2.280 179.982 177.584 0.196 0.000 1.190 143 A CA 1.960 54.082 52.037 0.142 0.000 0.647 143 A CB -1.200 17.892 19.000 0.153 0.000 0.821 143 A HN 0.442 nan 8.150 nan 0.000 0.457 144 Y N -0.134 120.198 120.300 0.053 0.000 2.030 144 Y HA -0.161 4.389 4.550 -0.000 0.000 0.274 144 Y C 2.874 178.805 175.900 0.052 0.000 1.153 144 Y CA 1.192 59.346 58.100 0.090 0.000 1.115 144 Y CB -1.245 37.278 38.460 0.104 0.000 0.969 144 Y HN 0.297 nan 8.280 nan 0.000 0.488 145 G N -0.593 108.333 108.800 0.209 0.000 2.547 145 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.221 145 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.221 145 G C 1.919 176.834 174.900 0.025 0.000 1.140 145 G CA 1.687 46.851 45.100 0.106 0.000 0.760 145 G HN 0.328 nan 8.290 nan 0.000 0.583 146 V N 1.188 121.110 119.914 0.015 0.000 2.220 146 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 146 V C 2.943 178.967 176.094 -0.117 0.000 1.056 146 V CA 2.062 64.344 62.300 -0.032 0.000 1.016 146 V CB -0.678 31.135 31.823 -0.016 0.000 0.639 146 V HN 0.408 nan 8.190 nan 0.000 0.446 147 L N -0.336 120.760 121.223 -0.213 0.000 1.944 147 L HA -0.266 4.074 4.340 -0.000 0.000 0.218 147 L C 2.562 179.068 176.870 -0.606 0.000 1.075 147 L CA 2.391 56.905 54.840 -0.545 0.000 0.767 147 L CB -0.957 40.579 42.059 -0.871 0.000 0.890 147 L HN 0.358 nan 8.230 nan 0.000 0.434 148 E N 0.109 120.068 120.200 -0.402 0.000 2.448 148 E HA -0.181 4.169 4.350 -0.000 0.000 0.203 148 E C 0.990 177.563 176.600 -0.045 0.000 1.046 148 E CA 1.072 57.416 56.400 -0.093 0.000 0.871 148 E CB 0.057 29.850 29.700 0.154 0.000 0.790 148 E HN 0.467 nan 8.360 nan 0.000 0.545 149 A N -1.013 121.759 122.820 -0.081 0.000 2.592 149 A HA 0.508 4.828 4.320 -0.000 0.000 0.290 149 A C 0.862 178.418 177.584 -0.048 0.000 0.998 149 A CA 0.067 52.084 52.037 -0.033 0.000 0.983 149 A CB 0.616 19.613 19.000 -0.006 0.000 1.240 149 A HN 0.172 nan 8.150 nan 0.000 0.535 150 G N -1.095 107.655 108.800 -0.084 0.000 4.658 150 G HA2 0.420 4.380 3.960 -0.000 0.000 0.279 150 G HA3 0.420 4.380 3.960 -0.000 0.000 0.279 150 G C -0.757 174.114 174.900 -0.049 0.000 0.997 150 G CA 0.021 45.082 45.100 -0.066 0.000 0.765 150 G HN 0.299 nan 8.290 nan 0.000 0.442 151 Y N 0.731 120.908 120.300 -0.204 0.000 2.477 151 Y HA 0.641 5.191 4.550 -0.000 0.000 0.347 151 Y C -1.714 174.133 175.900 -0.088 0.000 0.981 151 Y CA -1.109 56.873 58.100 -0.196 0.000 1.033 151 Y CB 2.605 40.828 38.460 -0.394 0.000 1.245 151 Y HN 0.084 nan 8.280 nan 0.000 0.455 152 D N 2.822 122.811 120.400 -0.684 0.000 2.601 152 D HA 0.391 5.031 4.640 -0.000 0.000 0.230 152 D C 0.557 176.424 176.300 -0.721 0.000 1.106 152 D CA -0.536 53.183 54.000 -0.468 0.000 0.873 152 D CB 1.825 42.472 40.800 -0.255 0.000 1.515 152 D HN 0.639 nan 8.370 nan 0.000 0.468 153 R N 0.680 121.008 120.500 -0.285 0.000 2.162 153 R HA -0.183 4.157 4.340 -0.000 0.000 0.245 153 R C -0.228 175.948 176.300 -0.206 0.000 1.129 153 R CA 2.047 58.059 56.100 -0.147 0.000 0.940 153 R CB -0.470 29.812 30.300 -0.029 0.000 0.875 153 R HN 0.564 nan 8.270 nan 0.000 0.437 154 D N 0.347 120.638 120.400 -0.183 0.000 2.683 154 D HA 0.154 4.794 4.640 -0.000 0.000 0.309 154 D C -0.184 176.032 176.300 -0.140 0.000 1.238 154 D CA -0.097 53.829 54.000 -0.123 0.000 0.936 154 D CB -0.005 40.754 40.800 -0.068 0.000 1.001 154 D HN 0.165 nan 8.370 nan 0.000 0.505 155 M N -0.345 119.141 119.600 -0.190 0.000 2.129 155 M HA 0.436 4.916 4.480 -0.000 0.000 0.348 155 M C 0.323 176.575 176.300 -0.080 0.000 1.116 155 M CA -1.003 54.207 55.300 -0.150 0.000 1.022 155 M CB 1.496 33.971 32.600 -0.209 0.000 1.599 155 M HN 0.072 nan 8.290 nan 0.000 0.449 156 S N 2.201 117.867 115.700 -0.056 0.000 2.516 156 S HA -0.043 4.426 4.470 -0.000 0.000 0.285 156 S C 1.388 175.979 174.600 -0.015 0.000 1.312 156 S CA -0.081 58.100 58.200 -0.031 0.000 1.026 156 S CB 0.199 63.382 63.200 -0.029 0.000 0.801 156 S HN 1.033 nan 8.310 nan 0.000 0.504 157 V N -0.641 119.271 119.914 -0.003 0.000 2.511 157 V HA -0.190 3.929 4.120 -0.000 0.000 0.257 157 V C 2.222 178.323 176.094 0.012 0.000 1.088 157 V CA 2.145 64.452 62.300 0.011 0.000 1.098 157 V CB -1.119 30.709 31.823 0.009 0.000 0.674 157 V HN 0.847 nan 8.190 nan 0.000 0.470 158 E N 0.510 120.708 120.200 -0.004 0.000 2.045 158 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 158 E C 2.278 178.871 176.600 -0.013 0.000 0.968 158 E CA 1.174 57.568 56.400 -0.010 0.000 0.813 158 E CB -0.256 29.432 29.700 -0.020 0.000 0.780 158 E HN 0.785 nan 8.360 nan 0.000 0.455 159 E N 0.474 120.660 120.200 -0.022 0.000 2.331 159 E HA -0.135 4.215 4.350 -0.000 0.000 0.199 159 E C 1.819 178.408 176.600 -0.018 0.000 1.008 159 E CA 0.667 57.049 56.400 -0.030 0.000 0.843 159 E CB -0.120 29.549 29.700 -0.050 0.000 0.761 159 E HN 0.232 nan 8.360 nan 0.000 0.507 160 G N 1.863 110.663 108.800 0.000 0.000 2.496 160 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.214 160 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.214 160 G C 1.583 176.507 174.900 0.039 0.000 1.234 160 G CA 0.848 45.967 45.100 0.031 0.000 0.807 160 G HN 0.255 nan 8.290 nan 0.000 0.543 161 I N -0.247 120.348 120.570 0.042 0.000 2.614 161 I HA 0.055 4.224 4.170 -0.000 0.000 0.258 161 I C 2.203 178.331 176.117 0.019 0.000 1.189 161 I CA 0.619 61.949 61.300 0.051 0.000 1.462 161 I CB -0.407 37.633 38.000 0.067 0.000 1.092 161 I HN -0.094 nan 8.210 nan 0.000 0.442 162 K N 1.299 121.700 120.400 0.001 0.000 1.965 162 K HA -0.084 4.236 4.320 -0.000 0.000 0.214 162 K C 2.207 178.805 176.600 -0.004 0.000 1.046 162 K CA 1.635 57.916 56.287 -0.011 0.000 0.944 162 K CB -1.100 31.388 32.500 -0.019 0.000 0.726 162 K HN 0.349 nan 8.250 nan 0.000 0.441 163 L N 1.380 122.600 121.223 -0.004 0.000 2.189 163 L HA -0.197 4.143 4.340 -0.000 0.000 0.214 163 L C 2.189 179.061 176.870 0.003 0.000 1.097 163 L CA 1.932 56.768 54.840 -0.007 0.000 0.764 163 L CB -0.536 41.518 42.059 -0.008 0.000 0.900 163 L HN 0.221 nan 8.230 nan 0.000 0.436 164 A N -0.373 122.460 122.820 0.022 0.000 1.873 164 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 164 A C 2.175 179.780 177.584 0.035 0.000 1.186 164 A CA 1.927 53.986 52.037 0.037 0.000 0.616 164 A CB -0.837 18.199 19.000 0.060 0.000 0.823 164 A HN 0.511 nan 8.150 nan 0.000 0.442 165 L N -0.494 120.746 121.223 0.029 0.000 2.017 165 L HA -0.177 4.162 4.340 -0.000 0.000 0.208 165 L C 2.080 178.961 176.870 0.018 0.000 1.073 165 L CA 1.366 56.221 54.840 0.025 0.000 0.745 165 L CB -0.874 41.193 42.059 0.012 0.000 0.894 165 L HN 0.276 nan 8.230 nan 0.000 0.432 166 N N 0.395 119.100 118.700 0.009 0.000 2.430 166 N HA -0.128 4.611 4.740 -0.000 0.000 0.186 166 N C 1.735 177.251 175.510 0.011 0.000 1.032 166 N CA 1.245 54.298 53.050 0.005 0.000 0.893 166 N CB -0.215 38.269 38.487 -0.004 0.000 0.957 166 N HN 0.370 nan 8.380 nan 0.000 0.442 167 A N 0.715 123.544 122.820 0.015 0.000 1.840 167 A HA -0.013 4.307 4.320 -0.000 0.000 0.214 167 A C 2.214 179.823 177.584 0.042 0.000 1.198 167 A CA 0.831 52.885 52.037 0.029 0.000 0.608 167 A CB -0.802 18.218 19.000 0.034 0.000 0.839 167 A HN 0.214 nan 8.150 nan 0.000 0.443 168 L N -0.361 120.888 121.223 0.044 0.000 2.191 168 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 168 L C 2.564 179.455 176.870 0.036 0.000 1.103 168 L CA 1.743 56.611 54.840 0.045 0.000 0.769 168 L CB -0.401 41.685 42.059 0.046 0.000 0.908 168 L HN 0.479 nan 8.230 nan 0.000 0.438 169 K N -0.096 120.321 120.400 0.027 0.000 2.009 169 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 169 K C 2.215 178.829 176.600 0.024 0.000 1.049 169 K CA 1.808 58.107 56.287 0.021 0.000 0.929 169 K CB 0.001 32.509 32.500 0.013 0.000 0.714 169 K HN 0.175 nan 8.250 nan 0.000 0.440 170 S N 0.533 116.248 115.700 0.026 0.000 2.462 170 S HA -0.214 4.256 4.470 -0.000 0.000 0.219 170 S C 2.046 176.668 174.600 0.036 0.000 1.048 170 S CA 1.406 59.624 58.200 0.029 0.000 1.119 170 S CB -0.728 62.491 63.200 0.032 0.000 1.100 170 S HN 0.562 nan 8.310 nan 0.000 0.411 171 A N 1.469 124.317 122.820 0.046 0.000 1.940 171 A HA -0.232 4.088 4.320 -0.000 0.000 0.221 171 A C 2.164 179.779 177.584 0.050 0.000 1.190 171 A CA 2.158 54.226 52.037 0.052 0.000 0.647 171 A CB -0.865 18.172 19.000 0.061 0.000 0.821 171 A HN 0.541 nan 8.150 nan 0.000 0.457 172 M N -1.437 118.190 119.600 0.045 0.000 2.346 172 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 172 M C 1.309 177.629 176.300 0.034 0.000 1.064 172 M CA 1.475 56.800 55.300 0.042 0.000 1.083 172 M CB 0.026 32.647 32.600 0.035 0.000 1.399 172 M HN 0.569 nan 8.290 nan 0.000 0.435 173 E N 0.151 120.370 120.200 0.031 0.000 3.646 173 E HA 0.117 4.467 4.350 -0.000 0.000 0.211 173 E C -0.296 176.321 176.600 0.028 0.000 1.034 173 E CA -0.020 56.395 56.400 0.025 0.000 1.341 173 E CB 0.539 30.250 29.700 0.018 0.000 1.202 173 E HN 0.089 nan 8.360 nan 0.000 0.447 174 R N 1.361 121.883 120.500 0.037 0.000 2.476 174 R HA 0.107 4.447 4.340 -0.000 0.000 0.299 174 R C -1.446 174.886 176.300 0.054 0.000 0.699 174 R CA -0.177 55.946 56.100 0.039 0.000 0.932 174 R CB 0.029 30.351 30.300 0.036 0.000 1.512 174 R HN 0.232 nan 8.270 nan 0.000 0.557 175 D N -0.386 120.053 120.400 0.066 0.000 2.763 175 D HA 0.071 4.711 4.640 -0.000 0.000 0.235 175 D C 1.088 177.460 176.300 0.120 0.000 1.334 175 D CA -0.128 53.934 54.000 0.104 0.000 0.950 175 D CB 1.567 42.433 40.800 0.110 0.000 1.433 175 D HN 0.012 nan 8.370 nan 0.000 0.580 176 T N 0.585 115.231 114.554 0.153 0.000 2.946 176 T HA -0.107 4.243 4.350 -0.000 0.000 0.271 176 T C 1.380 176.034 174.700 -0.077 0.000 1.104 176 T CA 0.988 63.119 62.100 0.052 0.000 1.114 176 T CB -0.370 68.534 68.868 0.060 0.000 0.867 176 T HN 0.387 nan 8.240 nan 0.000 0.513 177 F N 0.524 120.482 119.950 0.013 0.000 2.637 177 F HA 0.413 4.940 4.527 -0.000 0.000 0.284 177 F C 1.766 177.576 175.800 0.018 0.000 1.105 177 F CA -0.542 57.467 58.000 0.015 0.000 1.356 177 F CB 0.396 39.405 39.000 0.015 0.000 1.096 177 F HN 0.042 nan 8.300 nan 0.000 0.616 178 S N -0.910 114.906 115.700 0.193 0.000 2.686 178 S HA 0.527 4.997 4.470 -0.000 0.000 0.270 178 S C 0.769 175.411 174.600 0.069 0.000 1.194 178 S CA 0.163 58.432 58.200 0.116 0.000 0.990 178 S CB 0.876 64.136 63.200 0.100 0.000 1.029 178 S HN 0.494 nan 8.310 nan 0.000 0.560 179 G N 1.581 110.413 108.800 0.054 0.000 2.207 179 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.216 179 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.216 179 G C -0.432 174.481 174.900 0.023 0.000 1.053 179 G CA -0.247 44.875 45.100 0.036 0.000 0.764 179 G HN 0.573 nan 8.290 nan 0.000 0.495 180 N N 0.670 119.384 118.700 0.023 0.000 2.696 180 N HA 0.591 5.331 4.740 -0.000 0.000 0.246 180 N C 0.775 176.295 175.510 0.017 0.000 1.057 180 N CA 1.478 54.537 53.050 0.015 0.000 0.867 180 N CB 0.507 39.000 38.487 0.010 0.000 1.141 180 N HN 1.723 nan 8.380 nan 0.000 0.517 181 G N 1.926 110.736 108.800 0.016 0.000 2.782 181 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.228 181 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.228 181 G C -0.898 174.016 174.900 0.023 0.000 1.372 181 G CA -0.179 44.931 45.100 0.017 0.000 0.862 181 G HN 0.846 nan 8.290 nan 0.000 0.547 182 I N -1.171 119.414 120.570 0.025 0.000 2.771 182 I HA 0.617 4.786 4.170 -0.000 0.000 0.291 182 I C -0.862 175.278 176.117 0.038 0.000 1.527 182 I CA -0.435 60.884 61.300 0.032 0.000 1.024 182 I CB 1.826 39.847 38.000 0.035 0.000 1.388 182 I HN 1.100 nan 8.210 nan 0.000 0.447 183 S N 6.658 122.382 115.700 0.039 0.000 2.549 183 S HA 0.781 5.251 4.470 -0.000 0.000 0.280 183 S C -1.652 172.985 174.600 0.061 0.000 1.109 183 S CA -0.585 57.644 58.200 0.047 0.000 0.905 183 S CB 1.927 65.125 63.200 -0.003 0.000 1.081 183 S HN 0.579 nan 8.310 nan 0.000 0.477 184 L N 2.843 124.134 121.223 0.114 0.000 2.422 184 L HA 0.913 5.253 4.340 -0.000 0.000 0.264 184 L C -1.181 175.589 176.870 -0.167 0.000 0.984 184 L CA -0.464 54.452 54.840 0.127 0.000 0.819 184 L CB 1.823 44.131 42.059 0.414 0.000 1.330 184 L HN 0.827 nan 8.230 nan 0.000 0.410 185 A N 3.794 126.453 122.820 -0.269 0.000 2.486 185 A HA 0.772 5.091 4.320 -0.000 0.000 0.300 185 A C -1.787 175.613 177.584 -0.306 0.000 1.048 185 A CA -0.436 51.288 52.037 -0.521 0.000 0.696 185 A CB 2.159 20.956 19.000 -0.338 0.000 1.278 185 A HN 0.359 nan 8.150 nan 0.000 0.405 186 V N 2.929 122.637 119.914 -0.344 0.000 2.444 186 V HA 0.415 4.534 4.120 -0.000 0.000 0.294 186 V C -0.561 175.464 176.094 -0.116 0.000 1.022 186 V CA -0.352 61.872 62.300 -0.127 0.000 0.850 186 V CB 1.123 32.939 31.823 -0.011 0.000 0.992 186 V HN 0.759 nan 8.190 nan 0.000 0.426 187 I N 3.015 123.546 120.570 -0.065 0.000 2.428 187 I HA 0.772 4.942 4.170 -0.000 0.000 0.289 187 I C 0.262 176.347 176.117 -0.052 0.000 1.019 187 I CA 0.291 61.557 61.300 -0.057 0.000 1.351 187 I CB 1.325 39.325 38.000 -0.000 0.000 1.412 187 I HN 0.604 nan 8.210 nan 0.000 0.513 188 T N 3.526 117.999 114.554 -0.135 0.000 2.883 188 T HA 0.345 4.695 4.350 -0.000 0.000 0.301 188 T C 0.893 175.317 174.700 -0.461 0.000 1.158 188 T CA -0.688 61.253 62.100 -0.266 0.000 1.007 188 T CB 1.165 69.895 68.868 -0.230 0.000 1.186 188 T HN 0.813 nan 8.240 nan 0.000 0.499 189 K N 2.224 122.011 120.400 -1.023 0.000 2.037 189 K HA -0.304 4.016 4.320 -0.000 0.000 0.229 189 K C 1.154 177.527 176.600 -0.379 0.000 1.040 189 K CA 2.911 58.692 56.287 -0.843 0.000 0.981 189 K CB -1.632 30.435 32.500 -0.722 0.000 0.749 189 K HN 0.819 nan 8.250 nan 0.000 0.451 190 D N 0.697 120.909 120.400 -0.314 0.000 2.264 190 D HA 0.094 4.734 4.640 -0.000 0.000 0.208 190 D C 1.228 177.327 176.300 -0.335 0.000 0.966 190 D CA 1.195 55.046 54.000 -0.248 0.000 0.864 190 D CB 0.112 40.821 40.800 -0.152 0.000 0.933 190 D HN 0.613 nan 8.370 nan 0.000 0.499 191 G N -1.816 106.775 108.800 -0.347 0.000 2.364 191 G HA2 0.435 4.395 3.960 -0.000 0.000 0.286 191 G HA3 0.435 4.395 3.960 -0.000 0.000 0.286 191 G C -2.007 172.758 174.900 -0.224 0.000 1.241 191 G CA -0.347 44.564 45.100 -0.315 0.000 0.887 191 G HN 0.165 nan 8.290 nan 0.000 0.484 192 V N 0.495 120.308 119.914 -0.169 0.000 2.524 192 V HA 0.534 4.654 4.120 -0.000 0.000 0.297 192 V C -0.886 175.115 176.094 -0.155 0.000 1.035 192 V CA -0.915 61.298 62.300 -0.145 0.000 0.867 192 V CB 1.507 33.265 31.823 -0.108 0.000 1.004 192 V HN 0.594 nan 8.190 nan 0.000 0.426 193 K N 5.089 125.362 120.400 -0.212 0.000 2.268 193 K HA 0.593 4.913 4.320 -0.000 0.000 0.276 193 K C -0.423 175.895 176.600 -0.470 0.000 1.080 193 K CA -0.121 56.006 56.287 -0.267 0.000 0.910 193 K CB 0.829 33.203 32.500 -0.210 0.000 1.163 193 K HN 0.668 nan 8.250 nan 0.000 0.465 194 I N 3.089 123.484 120.570 -0.291 0.000 2.379 194 I HA 0.209 4.379 4.170 -0.000 0.000 0.290 194 I C -0.197 175.815 176.117 -0.174 0.000 1.063 194 I CA -0.442 60.694 61.300 -0.273 0.000 1.351 194 I CB 0.051 37.975 38.000 -0.127 0.000 1.410 194 I HN 0.336 nan 8.210 nan 0.000 0.505 195 F N 4.656 124.590 119.950 -0.026 0.000 2.471 195 F HA 0.138 4.665 4.527 -0.000 0.000 0.365 195 F C 1.101 176.888 175.800 -0.022 0.000 1.095 195 F CA -0.683 57.303 58.000 -0.022 0.000 1.174 195 F CB 0.487 39.475 39.000 -0.020 0.000 1.105 195 F HN 0.482 nan 8.300 nan 0.000 0.535 196 E N 5.074 125.380 120.200 0.178 0.000 2.081 196 E HA -0.047 4.303 4.350 -0.000 0.000 0.270 196 E C 0.622 177.265 176.600 0.072 0.000 1.180 196 E CA 0.109 56.562 56.400 0.088 0.000 0.926 196 E CB 0.159 29.894 29.700 0.058 0.000 1.035 196 E HN 0.664 nan 8.360 nan 0.000 0.418 197 D N 3.989 124.426 120.400 0.062 0.000 2.897 197 D HA -0.385 4.255 4.640 -0.000 0.000 0.560 197 D C 1.490 177.801 176.300 0.019 0.000 0.994 197 D CA 2.755 56.779 54.000 0.040 0.000 1.576 197 D CB -0.445 40.369 40.800 0.024 0.000 0.580 197 D HN 0.725 nan 8.370 nan 0.000 0.491 198 E N 1.585 121.792 120.200 0.011 0.000 2.149 198 E HA -0.325 4.025 4.350 -0.000 0.000 0.215 198 E C 1.877 178.464 176.600 -0.021 0.000 1.055 198 E CA 2.290 58.688 56.400 -0.004 0.000 0.870 198 E CB -0.694 29.005 29.700 -0.001 0.000 0.764 198 E HN 0.649 nan 8.360 nan 0.000 0.463 199 E N 1.283 121.469 120.200 -0.024 0.000 2.150 199 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 199 E C 2.231 178.754 176.600 -0.129 0.000 0.985 199 E CA 1.433 57.792 56.400 -0.067 0.000 0.814 199 E CB -0.519 29.144 29.700 -0.062 0.000 0.752 199 E HN 0.442 nan 8.360 nan 0.000 0.466 200 I N 1.835 122.337 120.570 -0.112 0.000 2.069 200 I HA -0.381 3.789 4.170 -0.000 0.000 0.237 200 I C 2.784 178.833 176.117 -0.114 0.000 1.053 200 I CA 2.057 63.265 61.300 -0.153 0.000 1.311 200 I CB -0.752 37.231 38.000 -0.029 0.000 1.030 200 I HN 0.227 nan 8.210 nan 0.000 0.398 201 E N 2.373 122.537 120.200 -0.060 0.000 2.245 201 E HA -0.415 3.935 4.350 -0.000 0.000 0.217 201 E C 1.952 178.518 176.600 -0.057 0.000 1.069 201 E CA 2.795 59.168 56.400 -0.045 0.000 0.877 201 E CB -0.274 29.408 29.700 -0.030 0.000 0.757 201 E HN 0.641 nan 8.360 nan 0.000 0.464 202 K N 0.809 121.164 120.400 -0.074 0.000 2.044 202 K HA -0.256 4.064 4.320 -0.000 0.000 0.224 202 K C 2.155 178.713 176.600 -0.069 0.000 1.056 202 K CA 2.856 59.099 56.287 -0.074 0.000 0.962 202 K CB -0.955 31.486 32.500 -0.098 0.000 0.730 202 K HN 0.344 nan 8.250 nan 0.000 0.453 203 I N 0.468 120.985 120.570 -0.088 0.000 2.069 203 I HA -0.247 3.923 4.170 -0.000 0.000 0.237 203 I C 2.396 178.484 176.117 -0.049 0.000 1.053 203 I CA 1.261 62.516 61.300 -0.074 0.000 1.311 203 I CB -0.490 37.458 38.000 -0.087 0.000 1.030 203 I HN 0.192 nan 8.210 nan 0.000 0.398 204 L N 0.976 122.175 121.223 -0.040 0.000 2.740 204 L HA -0.183 4.157 4.340 -0.000 0.000 0.242 204 L C 1.072 177.927 176.870 -0.025 0.000 1.175 204 L CA 1.590 56.414 54.840 -0.027 0.000 0.859 204 L CB -0.876 41.171 42.059 -0.019 0.000 0.992 204 L HN 0.275 nan 8.230 nan 0.000 0.454 205 D N -2.778 117.605 120.400 -0.030 0.000 2.514 205 D HA 0.018 4.658 4.640 -0.000 0.000 0.249 205 D C 2.138 178.422 176.300 -0.026 0.000 1.036 205 D CA 1.105 55.089 54.000 -0.026 0.000 0.911 205 D CB -0.250 40.533 40.800 -0.028 0.000 1.145 205 D HN 0.399 nan 8.370 nan 0.000 0.495 206 S N -0.083 115.598 115.700 -0.032 0.000 2.515 206 S HA 0.025 4.495 4.470 -0.000 0.000 0.231 206 S C 1.451 176.035 174.600 -0.027 0.000 0.987 206 S CA 0.324 58.506 58.200 -0.030 0.000 0.936 206 S CB -0.174 63.005 63.200 -0.036 0.000 0.766 206 S HN 0.094 nan 8.310 nan 0.000 0.528 207 M N 0.733 120.317 119.600 -0.026 0.000 2.306 207 M HA 0.375 4.854 4.480 -0.000 0.000 0.211 207 M C 0.945 177.234 176.300 -0.018 0.000 0.972 207 M CA -0.097 55.189 55.300 -0.022 0.000 1.861 207 M CB -0.012 32.575 32.600 -0.022 0.000 1.105 207 M HN -0.000 nan 8.290 nan 0.000 0.900 208 K N 0.000 120.391 120.400 -0.015 0.000 2.780 208 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 208 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 208 K CB 0.000 32.494 32.500 -0.011 0.000 1.064 208 K HN 0.000 nan 8.250 nan 0.000 0.543