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_k 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 0.000 174.755 174.700 0.092 0.000 1.109 7 T CA 0.000 62.164 62.100 0.106 0.000 1.349 7 T CB 0.000 68.937 68.868 0.115 0.000 0.612 8 T N 2.244 116.849 114.554 0.086 0.000 3.755 8 T HA 0.512 4.862 4.350 0.000 0.000 0.327 8 T C -0.370 174.380 174.700 0.083 0.000 0.801 8 T CA -0.164 61.987 62.100 0.084 0.000 1.026 8 T CB 0.424 69.343 68.868 0.085 0.000 1.040 8 T HN 0.526 nan 8.240 nan 0.000 0.470 9 T N 1.150 115.756 114.554 0.087 0.000 2.945 9 T HA 0.909 5.259 4.350 0.000 0.000 0.286 9 T C -0.057 174.698 174.700 0.091 0.000 1.025 9 T CA -0.798 61.352 62.100 0.083 0.000 1.039 9 T CB 1.717 70.633 68.868 0.080 0.000 1.068 9 T HN 0.611 nan 8.240 nan 0.000 0.497 10 V N -1.543 118.416 119.914 0.075 0.000 3.114 10 V HA 0.990 5.110 4.120 0.000 0.000 0.308 10 V C 0.069 176.192 176.094 0.048 0.000 1.168 10 V CA -0.933 61.408 62.300 0.068 0.000 1.015 10 V CB 1.673 33.528 31.823 0.054 0.000 1.050 10 V HN 1.432 nan 8.190 nan 0.000 0.433 11 G N 1.492 110.312 108.800 0.034 0.000 2.696 11 G HA2 0.869 4.829 3.960 0.000 0.000 0.295 11 G HA3 0.869 4.829 3.960 0.000 0.000 0.295 11 G C -1.473 173.432 174.900 0.008 0.000 1.398 11 G CA -0.569 44.541 45.100 0.018 0.000 0.920 11 G HN 1.691 nan 8.290 nan 0.000 0.492 12 L N -1.179 120.052 121.223 0.014 0.000 2.672 12 L HA 0.668 5.008 4.340 0.000 0.000 0.256 12 L C -1.644 175.266 176.870 0.066 0.000 0.946 12 L CA -1.197 53.658 54.840 0.026 0.000 0.889 12 L CB 1.816 43.901 42.059 0.043 0.000 1.441 12 L HN 0.437 nan 8.230 nan 0.000 0.418 13 I N 1.872 122.503 120.570 0.101 0.000 2.307 13 I HA 0.390 4.560 4.170 0.000 0.000 0.289 13 I C -0.800 175.449 176.117 0.221 0.000 1.021 13 I CA -0.305 61.069 61.300 0.124 0.000 1.224 13 I CB 1.390 39.434 38.000 0.073 0.000 1.376 13 I HN 0.611 nan 8.210 nan 0.000 0.470 14 C N 5.712 125.102 119.300 0.150 0.000 2.362 14 C HA 0.345 4.805 4.460 0.000 0.000 0.309 14 C C 0.571 175.602 174.990 0.069 0.000 1.110 14 C CA -0.557 58.529 59.018 0.112 0.000 1.485 14 C CB -0.771 27.025 27.740 0.094 0.000 1.949 14 C HN 0.961 nan 8.230 nan 0.000 0.419 15 D N 1.830 122.263 120.400 0.055 0.000 4.372 15 D HA -0.240 4.400 4.640 0.000 0.000 0.169 15 D C 0.766 177.109 176.300 0.073 0.000 0.680 15 D CA 2.460 56.488 54.000 0.045 0.000 1.152 15 D CB -0.626 40.189 40.800 0.025 0.000 0.585 15 D HN 0.576 nan 8.370 nan 0.000 0.493 16 D N 0.464 120.907 120.400 0.072 0.000 2.077 16 D HA 0.318 4.958 4.640 0.000 0.000 0.193 16 D C 0.910 177.322 176.300 0.187 0.000 0.989 16 D CA 2.177 56.238 54.000 0.102 0.000 0.831 16 D CB -0.152 40.671 40.800 0.039 0.000 0.979 16 D HN 0.475 nan 8.370 nan 0.000 0.449 17 A N -0.719 122.181 122.820 0.133 0.000 3.423 17 A HA 0.712 5.032 4.320 0.000 0.000 0.226 17 A C -1.183 176.468 177.584 0.112 0.000 1.055 17 A CA -0.525 51.617 52.037 0.175 0.000 0.786 17 A CB 0.868 19.921 19.000 0.089 0.000 1.400 17 A HN -0.044 nan 8.150 nan 0.000 0.673 18 V N -0.009 119.957 119.914 0.087 0.000 2.876 18 V HA 0.537 4.658 4.120 0.000 0.000 0.312 18 V C -1.179 174.940 176.094 0.041 0.000 1.085 18 V CA -0.270 62.063 62.300 0.055 0.000 0.945 18 V CB 1.492 33.332 31.823 0.028 0.000 1.017 18 V HN 0.631 nan 8.190 nan 0.000 0.428 19 I N 3.801 124.398 120.570 0.045 0.000 2.607 19 I HA 0.659 4.829 4.170 0.000 0.000 0.305 19 I C -0.487 175.649 176.117 0.030 0.000 0.995 19 I CA -0.390 60.937 61.300 0.044 0.000 1.148 19 I CB 1.550 39.593 38.000 0.071 0.000 1.323 19 I HN 0.338 nan 8.210 nan 0.000 0.461 20 L N 3.952 125.188 121.223 0.021 0.000 2.445 20 L HA 0.932 5.272 4.340 0.000 0.000 0.262 20 L C -0.773 176.116 176.870 0.031 0.000 0.974 20 L CA -0.702 54.151 54.840 0.023 0.000 0.822 20 L CB 2.046 44.113 42.059 0.013 0.000 1.339 20 L HN 0.773 nan 8.230 nan 0.000 0.409 21 A N 0.919 123.766 122.820 0.045 0.000 2.549 21 A HA 0.897 5.217 4.320 0.000 0.000 0.297 21 A C -0.512 177.106 177.584 0.057 0.000 1.061 21 A CA -0.205 51.865 52.037 0.054 0.000 0.690 21 A CB 2.144 21.184 19.000 0.067 0.000 1.287 21 A HN 0.721 nan 8.150 nan 0.000 0.402 22 T N -1.519 113.068 114.554 0.056 0.000 2.633 22 T HA 0.816 5.166 4.350 0.000 0.000 0.262 22 T C -1.488 173.247 174.700 0.059 0.000 0.920 22 T CA 0.084 62.220 62.100 0.060 0.000 1.062 22 T CB 1.818 70.720 68.868 0.057 0.000 1.390 22 T HN 0.993 nan 8.240 nan 0.000 0.549 23 D N -0.449 119.987 120.400 0.061 0.000 2.736 23 D HA 0.195 4.835 4.640 0.000 0.000 0.243 23 D C -0.515 175.817 176.300 0.054 0.000 1.304 23 D CA -0.750 53.284 54.000 0.056 0.000 0.934 23 D CB 1.546 42.383 40.800 0.062 0.000 1.382 23 D HN 0.638 nan 8.370 nan 0.000 0.571 24 K N 1.899 122.324 120.400 0.042 0.000 3.120 24 K HA -0.001 4.319 4.320 0.000 0.000 0.275 24 K C 0.568 177.191 176.600 0.039 0.000 0.914 24 K CA 0.036 56.346 56.287 0.037 0.000 1.125 24 K CB -0.015 32.499 32.500 0.025 0.000 1.053 24 K HN 0.244 nan 8.250 nan 0.000 0.450 25 R N 1.132 121.661 120.500 0.047 0.000 2.265 25 R HA 0.335 4.675 4.340 0.000 0.000 0.328 25 R C -0.929 175.405 176.300 0.057 0.000 0.969 25 R CA -0.249 55.877 56.100 0.042 0.000 0.832 25 R CB 0.980 31.302 30.300 0.037 0.000 1.139 25 R HN 0.116 nan 8.270 nan 0.000 0.457 26 A N 2.498 125.345 122.820 0.044 0.000 2.282 26 A HA 0.554 4.874 4.320 0.000 0.000 0.319 26 A C -0.731 176.873 177.584 0.033 0.000 1.121 26 A CA -0.630 51.440 52.037 0.055 0.000 0.836 26 A CB 1.179 20.207 19.000 0.048 0.000 1.146 26 A HN 0.776 nan 8.150 nan 0.000 0.494 27 S N 0.910 116.644 115.700 0.056 0.000 2.413 27 S HA 0.257 4.727 4.470 0.000 0.000 0.170 27 S C -0.782 173.849 174.600 0.051 0.000 1.294 27 S CA -0.362 57.844 58.200 0.010 0.000 1.201 27 S CB 0.344 63.579 63.200 0.059 0.000 1.328 27 S HN 0.842 nan 8.310 nan 0.000 0.418 28 L N 3.921 125.153 121.223 0.014 0.000 2.388 28 L HA 0.489 4.829 4.340 0.000 0.000 0.252 28 L C 1.207 178.093 176.870 0.028 0.000 1.357 28 L CA 1.638 56.498 54.840 0.034 0.000 1.214 28 L CB -1.453 40.616 42.059 0.016 0.000 1.392 28 L HN 0.999 nan 8.230 nan 0.000 0.432 29 G N 3.060 111.915 108.800 0.092 0.000 2.677 29 G HA2 -0.557 3.403 3.960 0.000 0.000 0.321 29 G HA3 -0.557 3.403 3.960 0.000 0.000 0.321 29 G C 1.084 175.956 174.900 -0.046 0.000 1.181 29 G CA 0.721 45.889 45.100 0.113 0.000 0.965 29 G HN 0.704 nan 8.290 nan 0.000 0.548 30 N N 0.438 119.121 118.700 -0.028 0.000 2.106 30 N HA 0.062 4.802 4.740 0.000 0.000 0.188 30 N C 1.175 176.620 175.510 -0.109 0.000 1.029 30 N CA 1.701 54.709 53.050 -0.070 0.000 0.848 30 N CB -0.276 38.197 38.487 -0.024 0.000 1.007 30 N HN 0.879 nan 8.380 nan 0.000 0.423 31 L N 1.625 122.804 121.223 -0.073 0.000 2.349 31 L HA 0.339 4.679 4.340 0.000 0.000 0.275 31 L C -0.790 176.029 176.870 -0.086 0.000 1.115 31 L CA -0.581 54.220 54.840 -0.066 0.000 0.820 31 L CB 1.125 43.164 42.059 -0.033 0.000 1.135 31 L HN -0.063 nan 8.230 nan 0.000 0.445 32 V N 6.344 126.208 119.914 -0.082 0.000 2.427 32 V HA 0.407 4.527 4.120 0.000 0.000 0.268 32 V C 1.094 177.166 176.094 -0.036 0.000 1.046 32 V CA 0.359 62.615 62.300 -0.073 0.000 0.970 32 V CB -0.020 31.762 31.823 -0.067 0.000 1.001 32 V HN 1.035 nan 8.190 nan 0.000 0.476 33 A N 3.159 125.967 122.820 -0.021 0.000 1.973 33 A HA 0.171 4.491 4.320 0.000 0.000 0.210 33 A C 0.836 178.423 177.584 0.005 0.000 1.200 33 A CA 0.455 52.490 52.037 -0.003 0.000 0.707 33 A CB 0.173 19.178 19.000 0.008 0.000 0.862 33 A HN 0.728 nan 8.150 nan 0.000 0.461 34 D N -0.576 119.829 120.400 0.009 0.000 2.620 34 D HA 0.168 4.808 4.640 0.000 0.000 0.252 34 D C -0.122 176.185 176.300 0.012 0.000 1.207 34 D CA -0.310 53.699 54.000 0.015 0.000 0.884 34 D CB 1.323 42.140 40.800 0.027 0.000 1.262 34 D HN 0.139 nan 8.370 nan 0.000 0.552 35 K N 2.114 122.519 120.400 0.008 0.000 2.555 35 K HA -0.033 4.287 4.320 0.000 0.000 0.193 35 K C -0.353 176.254 176.600 0.012 0.000 1.032 35 K CA 0.822 57.113 56.287 0.007 0.000 1.004 35 K CB 0.373 32.876 32.500 0.004 0.000 0.804 35 K HN 0.469 nan 8.250 nan 0.000 0.496 36 E N 0.011 120.220 120.200 0.016 0.000 2.721 36 E HA 0.163 4.513 4.350 0.000 0.000 0.392 36 E C -1.905 174.709 176.600 0.023 0.000 1.068 36 E CA -0.227 56.183 56.400 0.017 0.000 0.744 36 E CB 1.391 31.098 29.700 0.012 0.000 1.593 36 E HN 0.213 nan 8.360 nan 0.000 0.382 37 A N 2.864 125.703 122.820 0.032 0.000 2.258 37 A HA 0.408 4.728 4.320 0.000 0.000 0.316 37 A C -0.117 177.497 177.584 0.050 0.000 1.279 37 A CA -0.560 51.506 52.037 0.048 0.000 0.876 37 A CB 0.736 19.773 19.000 0.061 0.000 1.170 37 A HN 0.310 nan 8.150 nan 0.000 0.520 38 K N 1.943 122.366 120.400 0.040 0.000 2.451 38 K HA 0.132 4.452 4.320 0.000 0.000 0.280 38 K C 0.157 176.815 176.600 0.096 0.000 1.020 38 K CA 0.432 56.708 56.287 -0.019 0.000 1.008 38 K CB 0.333 32.735 32.500 -0.162 0.000 0.917 38 K HN 0.697 nan 8.250 nan 0.000 0.478 39 K N 3.404 123.845 120.400 0.069 0.000 2.501 39 K HA 0.142 4.462 4.320 0.000 0.000 0.204 39 K C -0.997 175.712 176.600 0.181 0.000 1.067 39 K CA -0.336 56.060 56.287 0.183 0.000 1.060 39 K CB 0.567 33.139 32.500 0.120 0.000 0.873 39 K HN 0.252 nan 8.250 nan 0.000 0.540 40 L N 0.958 122.190 121.223 0.016 0.000 2.406 40 L HA 0.441 4.781 4.340 0.000 0.000 0.272 40 L C -1.767 174.996 176.870 -0.179 0.000 0.980 40 L CA -0.703 54.141 54.840 0.007 0.000 0.831 40 L CB 0.902 42.928 42.059 -0.054 0.000 1.253 40 L HN 0.010 nan 8.230 nan 0.000 0.406 41 Y N 3.453 123.754 120.300 0.002 0.000 2.406 41 Y HA 0.450 5.000 4.550 0.000 0.000 0.340 41 Y C -0.190 175.709 175.900 -0.002 0.000 0.975 41 Y CA -0.825 57.276 58.100 0.002 0.000 1.056 41 Y CB 2.078 40.545 38.460 0.011 0.000 1.210 41 Y HN 0.430 nan 8.280 nan 0.000 0.448 42 K N 4.888 125.354 120.400 0.109 0.000 2.264 42 K HA 0.245 4.565 4.320 0.000 0.000 0.277 42 K C 0.515 177.170 176.600 0.090 0.000 1.067 42 K CA -0.401 55.926 56.287 0.068 0.000 0.900 42 K CB 0.510 33.018 32.500 0.013 0.000 1.124 42 K HN 0.816 nan 8.250 nan 0.000 0.469 43 I N 0.568 121.189 120.570 0.085 0.000 2.867 43 I HA 0.178 4.348 4.170 0.000 0.000 0.265 43 I C 0.109 176.264 176.117 0.064 0.000 1.162 43 I CA 0.805 62.149 61.300 0.073 0.000 1.471 43 I CB -0.468 37.565 38.000 0.055 0.000 1.123 43 I HN 0.574 nan 8.210 nan 0.000 0.440 44 D N 1.360 121.803 120.400 0.072 0.000 2.927 44 D HA 0.048 4.688 4.640 0.000 0.000 0.219 44 D C -0.195 176.188 176.300 0.139 0.000 1.248 44 D CA -0.243 53.810 54.000 0.090 0.000 0.861 44 D CB 2.066 42.907 40.800 0.068 0.000 1.677 44 D HN -0.094 nan 8.370 nan 0.000 0.511 45 D N 1.796 122.303 120.400 0.179 0.000 2.346 45 D HA -0.236 4.404 4.640 0.000 0.000 0.202 45 D C 0.775 177.198 176.300 0.205 0.000 1.007 45 D CA 1.531 55.659 54.000 0.214 0.000 0.923 45 D CB -0.065 40.930 40.800 0.324 0.000 0.891 45 D HN 0.567 nan 8.370 nan 0.000 0.460 46 Y N -1.059 119.256 120.300 0.024 0.000 2.588 46 Y HA 0.311 4.861 4.550 0.000 0.000 0.247 46 Y C 0.262 176.194 175.900 0.053 0.000 1.157 46 Y CA -0.687 57.441 58.100 0.047 0.000 1.215 46 Y CB 0.918 39.416 38.460 0.063 0.000 1.245 46 Y HN -0.196 nan 8.280 nan 0.000 0.534 47 I N -0.238 120.426 120.570 0.157 0.000 2.913 47 I HA 0.732 4.902 4.170 0.000 0.000 0.302 47 I C -0.776 175.384 176.117 0.071 0.000 1.246 47 I CA -1.099 60.265 61.300 0.107 0.000 1.010 47 I CB 2.248 40.305 38.000 0.096 0.000 1.259 47 I HN -0.138 nan 8.210 nan 0.000 0.434 48 A N 5.183 128.040 122.820 0.061 0.000 2.574 48 A HA 0.976 5.296 4.320 0.000 0.000 0.297 48 A C -1.022 176.601 177.584 0.065 0.000 1.062 48 A CA -0.621 51.448 52.037 0.054 0.000 0.686 48 A CB 1.968 20.979 19.000 0.017 0.000 1.285 48 A HN 0.802 nan 8.150 nan 0.000 0.403 49 M N 0.124 119.778 119.600 0.088 0.000 2.691 49 M HA 0.899 5.379 4.480 0.000 0.000 0.293 49 M C -0.565 175.808 176.300 0.122 0.000 1.259 49 M CA -0.339 55.016 55.300 0.092 0.000 0.827 49 M CB 2.295 34.941 32.600 0.075 0.000 1.753 49 M HN 0.980 nan 8.290 nan 0.000 0.465 50 T N 0.422 115.038 114.554 0.103 0.000 2.848 50 T HA 0.701 5.051 4.350 0.000 0.000 0.285 50 T C -0.534 174.226 174.700 0.099 0.000 0.995 50 T CA -0.802 61.371 62.100 0.121 0.000 0.970 50 T CB 1.130 70.053 68.868 0.091 0.000 0.976 50 T HN 0.828 nan 8.240 nan 0.000 0.441 51 I N 1.097 121.739 120.570 0.121 0.000 2.359 51 I HA 0.891 5.061 4.170 0.000 0.000 0.294 51 I C -0.289 175.877 176.117 0.082 0.000 0.987 51 I CA -1.274 60.070 61.300 0.073 0.000 1.225 51 I CB 1.324 39.349 38.000 0.042 0.000 1.366 51 I HN 0.894 nan 8.210 nan 0.000 0.466 52 A N 4.602 127.458 122.820 0.060 0.000 2.381 52 A HA 0.925 5.245 4.320 0.000 0.000 0.299 52 A C 0.211 177.825 177.584 0.049 0.000 1.049 52 A CA 0.142 52.216 52.037 0.061 0.000 0.715 52 A CB 0.877 19.912 19.000 0.057 0.000 1.222 52 A HN 1.724 nan 8.150 nan 0.000 0.428 53 G N 0.626 109.459 108.800 0.055 0.000 2.715 53 G HA2 0.097 4.057 3.960 0.000 0.000 0.221 53 G HA3 0.097 4.057 3.960 0.000 0.000 0.221 53 G C 0.568 175.504 174.900 0.059 0.000 1.204 53 G CA 0.122 45.250 45.100 0.048 0.000 1.063 53 G HN 1.946 nan 8.290 nan 0.000 0.586 54 S N 1.598 117.335 115.700 0.062 0.000 2.560 54 S HA 0.330 4.800 4.470 0.000 0.000 0.323 54 S C 2.064 176.707 174.600 0.070 0.000 1.191 54 S CA 0.769 59.011 58.200 0.069 0.000 1.231 54 S CB -0.332 62.919 63.200 0.085 0.000 1.224 54 S HN 1.843 nan 8.310 nan 0.000 0.545 55 V N 5.146 125.097 119.914 0.063 0.000 2.223 55 V HA -0.127 3.993 4.120 0.000 0.000 0.246 55 V C 2.539 178.662 176.094 0.048 0.000 1.045 55 V CA 2.110 64.445 62.300 0.058 0.000 1.004 55 V CB -1.843 30.015 31.823 0.059 0.000 0.641 55 V HN 0.768 nan 8.190 nan 0.000 0.457 56 G N -0.591 108.233 108.800 0.040 0.000 2.615 56 G HA2 -0.199 3.761 3.960 0.000 0.000 0.213 56 G HA3 -0.199 3.761 3.960 0.000 0.000 0.213 56 G C 1.020 175.939 174.900 0.031 0.000 1.135 56 G CA 1.056 46.172 45.100 0.027 0.000 0.772 56 G HN 0.648 nan 8.290 nan 0.000 0.542 57 D N -0.052 120.387 120.400 0.064 0.000 2.269 57 D HA 0.204 4.844 4.640 0.000 0.000 0.220 57 D C 2.728 179.156 176.300 0.214 0.000 0.962 57 D CA 0.906 54.987 54.000 0.135 0.000 0.884 57 D CB -0.139 40.782 40.800 0.201 0.000 1.023 57 D HN 0.181 nan 8.370 nan 0.000 0.484 58 A N 0.600 123.495 122.820 0.126 0.000 1.898 58 A HA -0.130 4.190 4.320 0.000 0.000 0.214 58 A C 1.983 179.544 177.584 -0.037 0.000 1.183 58 A CA 0.906 52.971 52.037 0.047 0.000 0.622 58 A CB -0.393 18.613 19.000 0.010 0.000 0.824 58 A HN 0.069 nan 8.150 nan 0.000 0.444 59 Q N -0.056 119.718 119.800 -0.042 0.000 1.991 59 Q HA -0.348 3.992 4.340 0.000 0.000 0.213 59 Q C 2.459 178.421 176.000 -0.064 0.000 1.022 59 Q CA 2.113 57.867 55.803 -0.083 0.000 0.877 59 Q CB -1.004 27.725 28.738 -0.015 0.000 0.970 59 Q HN 0.629 nan 8.270 nan 0.000 0.414 60 A N 1.399 124.220 122.820 0.003 0.000 1.859 60 A HA -0.255 4.065 4.320 0.000 0.000 0.218 60 A C 2.146 179.748 177.584 0.030 0.000 1.242 60 A CA 2.042 54.097 52.037 0.029 0.000 0.661 60 A CB -1.211 17.826 19.000 0.062 0.000 0.842 60 A HN 0.468 nan 8.150 nan 0.000 0.455 61 I N -0.397 120.223 120.570 0.083 0.000 2.285 61 I HA -0.348 3.822 4.170 0.000 0.000 0.254 61 I C 2.296 178.386 176.117 -0.045 0.000 1.093 61 I CA 1.827 63.144 61.300 0.029 0.000 1.368 61 I CB -0.570 37.416 38.000 -0.023 0.000 1.054 61 I HN 0.248 nan 8.210 nan 0.000 0.435 62 V N 0.577 120.430 119.914 -0.102 0.000 2.231 62 V HA -0.247 3.873 4.120 0.000 0.000 0.240 62 V C 2.478 178.530 176.094 -0.070 0.000 1.039 62 V CA 1.798 64.007 62.300 -0.151 0.000 0.998 62 V CB -0.716 30.879 31.823 -0.380 0.000 0.639 62 V HN 0.361 nan 8.190 nan 0.000 0.451 63 R N 0.372 120.840 120.500 -0.054 0.000 2.094 63 R HA -0.145 4.196 4.340 0.000 0.000 0.239 63 R C 2.000 178.302 176.300 0.004 0.000 1.137 63 R CA 1.555 57.650 56.100 -0.008 0.000 0.943 63 R CB -0.757 29.544 30.300 0.002 0.000 0.850 63 R HN 0.409 nan 8.270 nan 0.000 0.433 64 L N 1.402 122.629 121.223 0.007 0.000 2.879 64 L HA -0.072 4.268 4.340 0.000 0.000 0.254 64 L C 1.799 178.674 176.870 0.009 0.000 1.157 64 L CA 0.596 55.447 54.840 0.019 0.000 0.886 64 L CB -0.413 41.672 42.059 0.043 0.000 1.076 64 L HN 0.342 nan 8.230 nan 0.000 0.446 65 L N -2.045 119.180 121.223 0.002 0.000 2.406 65 L HA 0.117 4.457 4.340 0.000 0.000 0.228 65 L C 2.092 178.967 176.870 0.008 0.000 1.081 65 L CA 0.201 55.039 54.840 -0.003 0.000 1.089 65 L CB 0.095 42.142 42.059 -0.020 0.000 2.191 65 L HN -0.051 nan 8.230 nan 0.000 0.520 66 I N 1.548 122.126 120.570 0.012 0.000 2.113 66 I HA -0.384 3.787 4.170 0.000 0.000 0.242 66 I C 2.731 178.867 176.117 0.031 0.000 1.057 66 I CA 1.824 63.141 61.300 0.028 0.000 1.314 66 I CB -0.643 37.379 38.000 0.036 0.000 1.022 66 I HN 0.447 nan 8.210 nan 0.000 0.408 67 A N 0.121 122.958 122.820 0.028 0.000 1.915 67 A HA -0.279 4.041 4.320 0.000 0.000 0.220 67 A C 2.213 179.819 177.584 0.037 0.000 1.198 67 A CA 2.083 54.139 52.037 0.031 0.000 0.647 67 A CB -0.632 18.383 19.000 0.025 0.000 0.825 67 A HN 0.472 nan 8.150 nan 0.000 0.456 68 E N -0.821 119.400 120.200 0.035 0.000 2.482 68 E HA 0.118 4.468 4.350 0.000 0.000 0.196 68 E C 1.900 178.541 176.600 0.069 0.000 1.047 68 E CA 0.658 57.088 56.400 0.050 0.000 0.869 68 E CB -0.035 29.687 29.700 0.037 0.000 0.836 68 E HN 0.626 nan 8.360 nan 0.000 0.520 69 A N 1.175 124.024 122.820 0.047 0.000 1.922 69 A HA 0.033 4.353 4.320 0.000 0.000 0.216 69 A C 1.330 178.955 177.584 0.068 0.000 1.370 69 A CA 0.222 52.281 52.037 0.037 0.000 0.627 69 A CB -0.142 18.866 19.000 0.014 0.000 1.060 69 A HN -0.033 nan 8.150 nan 0.000 0.487 70 K N 0.085 120.519 120.400 0.056 0.000 2.620 70 K HA 0.225 4.545 4.320 0.000 0.000 0.234 70 K C -0.041 176.596 176.600 0.062 0.000 1.194 70 K CA 0.168 56.490 56.287 0.059 0.000 1.186 70 K CB -0.290 32.239 32.500 0.049 0.000 1.270 70 K HN 0.462 nan 8.250 nan 0.000 0.235 71 L N -1.740 119.536 121.223 0.088 0.000 1.508 71 L HA 0.002 4.342 4.340 0.000 0.000 0.102 71 L C 1.447 178.381 176.870 0.107 0.000 1.464 71 L CA -0.191 54.694 54.840 0.075 0.000 1.110 71 L CB -0.408 41.689 42.059 0.064 0.000 2.263 71 L HN 0.290 nan 8.230 nan 0.000 0.455 72 Y N 1.830 122.126 120.300 -0.008 0.000 2.096 72 Y HA -0.444 4.106 4.550 0.000 0.000 0.276 72 Y C 2.541 178.431 175.900 -0.016 0.000 1.209 72 Y CA 2.855 60.947 58.100 -0.013 0.000 1.137 72 Y CB -0.024 38.427 38.460 -0.016 0.000 0.956 72 Y HN 0.320 nan 8.280 nan 0.000 0.506 73 K N 0.087 120.695 120.400 0.348 0.000 2.001 73 K HA -0.260 4.060 4.320 0.000 0.000 0.214 73 K C 1.935 178.601 176.600 0.110 0.000 1.050 73 K CA 2.171 58.587 56.287 0.216 0.000 0.934 73 K CB -0.300 32.262 32.500 0.103 0.000 0.718 73 K HN 0.416 nan 8.250 nan 0.000 0.443 74 M N 0.528 120.169 119.600 0.068 0.000 2.315 74 M HA -0.182 4.299 4.480 0.000 0.000 0.264 74 M C 2.223 178.519 176.300 -0.006 0.000 1.075 74 M CA 1.724 57.040 55.300 0.027 0.000 1.093 74 M CB -0.810 31.803 32.600 0.022 0.000 1.251 74 M HN 0.145 nan 8.290 nan 0.000 0.449 75 R N -0.530 119.950 120.500 -0.032 0.000 2.343 75 R HA -0.174 4.167 4.340 0.000 0.000 0.264 75 R C 0.904 177.136 176.300 -0.113 0.000 1.212 75 R CA 1.573 57.624 56.100 -0.081 0.000 1.037 75 R CB -0.580 29.646 30.300 -0.123 0.000 0.874 75 R HN 0.483 nan 8.270 nan 0.000 0.489 76 T N -1.802 112.692 114.554 -0.100 0.000 4.469 76 T HA 0.271 4.621 4.350 0.000 0.000 0.289 76 T C 0.555 175.252 174.700 -0.005 0.000 0.921 76 T CA 0.529 62.575 62.100 -0.091 0.000 1.040 76 T CB -0.123 68.621 68.868 -0.207 0.000 0.995 76 T HN 0.475 nan 8.240 nan 0.000 0.461 77 G N 3.166 111.975 108.800 0.015 0.000 2.952 77 G HA2 -0.390 3.570 3.960 0.000 0.000 0.346 77 G HA3 -0.390 3.570 3.960 0.000 0.000 0.346 77 G C 0.122 175.054 174.900 0.054 0.000 1.191 77 G CA 0.566 45.682 45.100 0.026 0.000 0.961 77 G HN 0.878 nan 8.290 nan 0.000 0.588 78 R N 1.638 122.171 120.500 0.055 0.000 2.652 78 R HA -0.055 4.286 4.340 0.000 0.000 0.266 78 R C 0.194 176.515 176.300 0.034 0.000 0.866 78 R CA 0.815 56.939 56.100 0.040 0.000 1.107 78 R CB -0.330 30.028 30.300 0.096 0.000 0.884 78 R HN 0.546 nan 8.270 nan 0.000 0.421 79 N N 4.393 123.020 118.700 -0.121 0.000 2.427 79 N HA -0.010 4.730 4.740 0.000 0.000 0.269 79 N C -0.092 175.282 175.510 -0.226 0.000 1.235 79 N CA -0.033 52.922 53.050 -0.158 0.000 0.934 79 N CB 0.347 38.655 38.487 -0.299 0.000 1.121 79 N HN 0.311 nan 8.380 nan 0.000 0.480 80 I N 2.345 122.686 120.570 -0.382 0.000 3.457 80 I HA -0.192 3.978 4.170 0.000 0.000 0.323 80 I C -1.961 173.910 176.117 -0.410 0.000 1.156 80 I CA -0.271 60.555 61.300 -0.789 0.000 1.834 80 I CB -1.156 36.479 38.000 -0.608 0.000 1.201 80 I HN 0.296 nan 8.210 nan 0.000 0.423 81 P HA 0.020 nan 4.420 nan 0.000 0.266 81 P C -1.629 175.610 177.300 -0.102 0.000 1.195 81 P CA -1.015 61.994 63.100 -0.152 0.000 0.768 81 P CB 0.142 31.780 31.700 -0.102 0.000 0.838 82 P HA -0.176 nan 4.420 nan 0.000 0.210 82 P C 1.242 178.570 177.300 0.047 0.000 1.185 82 P CA 1.774 64.924 63.100 0.084 0.000 0.924 82 P CB -0.394 31.419 31.700 0.189 0.000 0.786 83 L N -4.089 117.196 121.223 0.103 0.000 2.879 83 L HA 0.210 4.550 4.340 0.000 0.000 0.254 83 L C 1.719 178.459 176.870 -0.217 0.000 1.157 83 L CA 1.132 55.856 54.840 -0.193 0.000 0.886 83 L CB -1.207 40.874 42.059 0.036 0.000 1.076 83 L HN -0.072 nan 8.230 nan 0.000 0.446 84 A N -1.311 121.412 122.820 -0.163 0.000 1.933 84 A HA 0.049 4.369 4.320 0.000 0.000 0.198 84 A C 2.055 179.549 177.584 -0.151 0.000 1.617 84 A CA 0.457 52.410 52.037 -0.140 0.000 1.039 84 A CB -0.823 18.104 19.000 -0.122 0.000 1.066 84 A HN 0.464 nan 8.150 nan 0.000 0.484 85 C N 0.500 119.701 119.300 -0.165 0.000 2.413 85 C HA 0.029 4.489 4.460 0.000 0.000 0.277 85 C C 3.011 177.917 174.990 -0.140 0.000 1.228 85 C CA 1.976 60.912 59.018 -0.136 0.000 1.731 85 C CB -1.233 26.444 27.740 -0.105 0.000 2.042 85 C HN 0.685 nan 8.230 nan 0.000 0.468 86 A N 0.250 122.950 122.820 -0.200 0.000 1.869 86 A HA -0.213 4.107 4.320 0.000 0.000 0.218 86 A C 2.179 179.617 177.584 -0.243 0.000 1.203 86 A CA 2.898 54.769 52.037 -0.277 0.000 0.638 86 A CB -1.592 17.019 19.000 -0.648 0.000 0.831 86 A HN 0.713 nan 8.150 nan 0.000 0.450 87 T N -0.253 114.148 114.554 -0.254 0.000 3.228 87 T HA 0.110 4.460 4.350 0.000 0.000 0.261 87 T C 1.327 175.949 174.700 -0.131 0.000 1.171 87 T CA 0.848 62.832 62.100 -0.194 0.000 1.056 87 T CB -0.175 68.585 68.868 -0.179 0.000 0.938 87 T HN 0.201 nan 8.240 nan 0.000 0.539 88 L N 0.362 121.514 121.223 -0.118 0.000 2.062 88 L HA 0.219 4.559 4.340 0.000 0.000 0.202 88 L C 2.346 179.160 176.870 -0.094 0.000 1.079 88 L CA 1.189 55.979 54.840 -0.084 0.000 0.755 88 L CB -0.613 41.408 42.059 -0.063 0.000 0.913 88 L HN 0.210 nan 8.230 nan 0.000 0.445 89 L N -1.088 120.071 121.223 -0.108 0.000 1.976 89 L HA -0.394 3.946 4.340 0.000 0.000 0.223 89 L C 2.744 179.541 176.870 -0.121 0.000 1.081 89 L CA 2.025 56.792 54.840 -0.122 0.000 0.784 89 L CB -0.811 41.176 42.059 -0.119 0.000 0.896 89 L HN 0.436 nan 8.230 nan 0.000 0.438 90 S N -0.063 115.564 115.700 -0.122 0.000 2.408 90 S HA -0.288 4.182 4.470 0.000 0.000 0.241 90 S C 1.721 176.272 174.600 -0.081 0.000 1.080 90 S CA 2.297 60.432 58.200 -0.108 0.000 1.109 90 S CB -0.281 62.841 63.200 -0.130 0.000 0.966 90 S HN 0.469 nan 8.310 nan 0.000 0.449 91 N N 0.723 119.375 118.700 -0.082 0.000 2.290 91 N HA 0.133 4.873 4.740 0.000 0.000 0.179 91 N C 1.755 177.248 175.510 -0.029 0.000 1.016 91 N CA 1.271 54.294 53.050 -0.044 0.000 0.871 91 N CB -0.425 38.032 38.487 -0.050 0.000 0.987 91 N HN 0.509 nan 8.380 nan 0.000 0.431 92 I N 0.693 121.222 120.570 -0.069 0.000 2.916 92 I HA -0.153 4.018 4.170 0.000 0.000 0.267 92 I C 1.580 177.612 176.117 -0.141 0.000 1.263 92 I CA 0.384 61.635 61.300 -0.082 0.000 1.471 92 I CB 0.074 38.019 38.000 -0.092 0.000 1.089 92 I HN 0.054 nan 8.210 nan 0.000 0.468 93 L N -0.040 121.088 121.223 -0.159 0.000 2.185 93 L HA -0.088 4.252 4.340 0.000 0.000 0.198 93 L C 2.512 179.351 176.870 -0.052 0.000 1.079 93 L CA 1.722 56.424 54.840 -0.229 0.000 0.780 93 L CB -1.770 40.145 42.059 -0.241 0.000 0.955 93 L HN 0.349 nan 8.230 nan 0.000 0.462 94 H N 0.258 119.274 119.070 -0.090 0.000 2.566 94 H HA -0.080 4.476 4.556 -0.000 0.000 0.285 94 H C 1.823 177.126 175.328 -0.041 0.000 1.041 94 H CA 1.150 57.171 56.048 -0.045 0.000 1.207 94 H CB 0.472 30.207 29.762 -0.046 0.000 1.353 94 H HN 0.405 nan 8.280 nan 0.000 0.604 95 S N -1.297 114.379 115.700 -0.039 0.000 2.414 95 S HA -0.013 4.457 4.470 0.000 0.000 0.227 95 S C 1.796 176.248 174.600 -0.248 0.000 1.022 95 S CA 0.501 58.618 58.200 -0.138 0.000 0.958 95 S CB 0.006 63.138 63.200 -0.114 0.000 0.797 95 S HN 0.181 nan 8.310 nan 0.000 0.493 96 S N 1.766 117.416 115.700 -0.084 0.000 2.552 96 S HA 0.273 4.743 4.470 0.000 0.000 0.246 96 S C 1.462 176.152 174.600 0.150 0.000 1.019 96 S CA -0.558 57.674 58.200 0.054 0.000 1.045 96 S CB 0.011 63.435 63.200 0.372 0.000 0.784 96 S HN 0.716 nan 8.310 nan 0.000 0.453 97 R N 0.917 121.411 120.500 -0.010 0.000 2.057 97 R HA 0.139 4.479 4.340 0.000 0.000 0.229 97 R C 1.807 178.155 176.300 0.080 0.000 1.136 97 R CA 1.168 57.262 56.100 -0.011 0.000 0.952 97 R CB -0.543 29.644 30.300 -0.188 0.000 0.848 97 R HN 0.290 nan 8.270 nan 0.000 0.430 98 M N 0.313 119.978 119.600 0.108 0.000 2.617 98 M HA 0.007 4.487 4.480 0.000 0.000 0.258 98 M C -0.357 176.124 176.300 0.303 0.000 1.067 98 M CA 1.107 56.534 55.300 0.212 0.000 1.057 98 M CB -0.014 32.752 32.600 0.277 0.000 1.397 98 M HN 0.045 nan 8.290 nan 0.000 0.499 99 F N -0.662 119.275 119.950 -0.021 0.000 2.618 99 F HA 0.393 4.920 4.527 -0.000 0.000 0.332 99 F C -1.817 173.987 175.800 0.007 0.000 1.061 99 F CA -2.696 55.298 58.000 -0.010 0.000 0.974 99 F CB 0.490 39.490 39.000 0.000 0.000 1.310 99 F HN -0.265 nan 8.300 nan 0.000 0.491 100 P HA 0.032 nan 4.420 nan 0.000 0.237 100 P C -0.308 177.060 177.300 0.112 0.000 1.723 100 P CA 0.435 63.582 63.100 0.079 0.000 0.882 100 P CB -0.609 31.088 31.700 -0.005 0.000 1.810 101 F N 2.210 122.210 119.950 0.084 0.000 2.368 101 F HA 0.478 5.005 4.527 -0.000 0.000 0.308 101 F C 0.728 176.546 175.800 0.029 0.000 1.198 101 F CA -0.493 57.537 58.000 0.050 0.000 1.130 101 F CB 0.704 39.722 39.000 0.031 0.000 1.300 101 F HN -0.041 nan 8.300 nan 0.000 0.537 102 L N 0.682 122.252 121.223 0.579 0.000 2.789 102 L HA 0.585 4.925 4.340 0.000 0.000 0.258 102 L C -1.205 175.791 176.870 0.209 0.000 0.966 102 L CA -0.388 54.606 54.840 0.256 0.000 0.916 102 L CB 1.155 43.306 42.059 0.153 0.000 1.475 102 L HN 0.679 nan 8.230 nan 0.000 0.418 103 T N 0.906 115.505 114.554 0.074 0.000 3.112 103 T HA 0.086 4.436 4.350 0.000 0.000 0.371 103 T C -0.818 173.879 174.700 -0.005 0.000 1.708 103 T CA -0.495 61.630 62.100 0.041 0.000 0.987 103 T CB 0.391 69.300 68.868 0.069 0.000 1.883 103 T HN 0.966 nan 8.240 nan 0.000 0.510 104 Q N 1.397 121.201 119.800 0.007 0.000 2.370 104 Q HA 0.799 5.139 4.340 0.000 0.000 0.186 104 Q C 0.252 176.252 176.000 0.000 0.000 1.093 104 Q CA -0.380 55.425 55.803 0.004 0.000 1.142 104 Q CB 0.764 29.513 28.738 0.019 0.000 1.175 104 Q HN 0.725 nan 8.270 nan 0.000 0.625 105 I N -0.075 120.504 120.570 0.015 0.000 2.411 105 I HA 0.061 4.231 4.170 0.000 0.000 0.309 105 I C -1.718 174.425 176.117 0.042 0.000 2.094 105 I CA -0.236 61.077 61.300 0.022 0.000 0.973 105 I CB 1.132 39.127 38.000 -0.007 0.000 1.690 105 I HN 0.450 nan 8.210 nan 0.000 0.595 106 I N 6.501 127.104 120.570 0.056 0.000 2.533 106 I HA 0.589 4.759 4.170 0.000 0.000 0.290 106 I C -0.555 175.610 176.117 0.079 0.000 1.056 106 I CA -0.751 60.591 61.300 0.070 0.000 1.057 106 I CB 1.923 39.959 38.000 0.059 0.000 1.240 106 I HN 0.283 nan 8.210 nan 0.000 0.423 107 I N 1.520 122.160 120.570 0.116 0.000 2.646 107 I HA 0.989 5.159 4.170 0.000 0.000 0.299 107 I C -0.301 175.885 176.117 0.115 0.000 1.036 107 I CA -0.665 60.709 61.300 0.123 0.000 1.074 107 I CB 2.231 40.321 38.000 0.150 0.000 1.258 107 I HN 0.664 nan 8.210 nan 0.000 0.430 108 G N 2.634 111.479 108.800 0.075 0.000 2.711 108 G HA2 0.679 4.639 3.960 0.000 0.000 0.288 108 G HA3 0.679 4.639 3.960 0.000 0.000 0.288 108 G C -0.989 173.941 174.900 0.051 0.000 1.451 108 G CA -0.516 44.598 45.100 0.022 0.000 1.186 108 G HN 1.132 nan 8.290 nan 0.000 0.560 109 G N -0.304 108.532 108.800 0.060 0.000 2.682 109 G HA2 0.532 4.492 3.960 0.000 0.000 0.290 109 G HA3 0.532 4.492 3.960 0.000 0.000 0.290 109 G C -2.130 172.855 174.900 0.143 0.000 1.425 109 G CA -0.819 44.350 45.100 0.115 0.000 0.807 109 G HN 0.603 nan 8.290 nan 0.000 0.482 110 Y N 1.403 121.749 120.300 0.078 0.000 2.353 110 Y HA 0.365 4.915 4.550 0.000 0.000 0.340 110 Y C 0.236 176.222 175.900 0.143 0.000 0.972 110 Y CA -0.730 57.422 58.100 0.086 0.000 1.157 110 Y CB 1.198 39.697 38.460 0.066 0.000 1.157 110 Y HN 0.465 nan 8.280 nan 0.000 0.495 111 D N 5.558 125.879 120.400 -0.132 0.000 2.390 111 D HA -0.001 4.639 4.640 0.000 0.000 0.249 111 D C 1.237 177.544 176.300 0.012 0.000 1.144 111 D CA 0.273 54.246 54.000 -0.045 0.000 0.880 111 D CB 1.048 41.793 40.800 -0.092 0.000 1.182 111 D HN 0.853 nan 8.370 nan 0.000 0.451 112 L N 3.113 124.371 121.223 0.059 0.000 2.107 112 L HA -0.317 4.023 4.340 0.000 0.000 0.240 112 L C 2.288 179.212 176.870 0.091 0.000 1.115 112 L CA 2.255 57.136 54.840 0.069 0.000 0.840 112 L CB -0.867 41.185 42.059 -0.012 0.000 0.935 112 L HN 0.625 nan 8.230 nan 0.000 0.449 113 L N -5.371 115.867 121.223 0.024 0.000 2.653 113 L HA 0.224 4.564 4.340 0.000 0.000 0.230 113 L C 2.091 178.939 176.870 -0.037 0.000 1.055 113 L CA 0.391 55.244 54.840 0.021 0.000 0.880 113 L CB -0.357 41.713 42.059 0.019 0.000 1.195 113 L HN 0.019 nan 8.230 nan 0.000 0.492 114 E N 1.295 121.451 120.200 -0.073 0.000 2.268 114 E HA 0.162 4.512 4.350 0.000 0.000 0.195 114 E C 1.128 177.609 176.600 -0.199 0.000 0.995 114 E CA 0.859 57.201 56.400 -0.097 0.000 0.836 114 E CB -0.007 29.651 29.700 -0.069 0.000 0.763 114 E HN 0.713 nan 8.360 nan 0.000 0.491 115 G N 0.426 108.982 108.800 -0.407 0.000 2.408 115 G HA2 -0.100 3.860 3.960 0.000 0.000 0.204 115 G HA3 -0.100 3.860 3.960 0.000 0.000 0.204 115 G C -0.695 173.579 174.900 -1.043 0.000 1.186 115 G CA -0.486 44.099 45.100 -0.858 0.000 1.139 115 G HN 0.398 nan 8.290 nan 0.000 0.563 116 A N 0.252 122.693 122.820 -0.632 0.000 2.363 116 A HA 0.695 5.015 4.320 0.000 0.000 0.270 116 A C 0.192 177.649 177.584 -0.212 0.000 1.121 116 A CA 0.422 52.303 52.037 -0.260 0.000 0.800 116 A CB 0.679 19.683 19.000 0.006 0.000 1.052 116 A HN 0.663 nan 8.150 nan 0.000 0.493 117 K N 0.967 121.255 120.400 -0.187 0.000 2.469 117 K HA 0.632 4.952 4.320 0.000 0.000 0.254 117 K C -1.896 174.456 176.600 -0.413 0.000 0.939 117 K CA -0.679 55.418 56.287 -0.318 0.000 0.812 117 K CB 2.137 34.503 32.500 -0.224 0.000 1.301 117 K HN 0.520 nan 8.250 nan 0.000 0.433 118 L N 2.498 123.301 121.223 -0.700 0.000 2.408 118 L HA 0.630 4.970 4.340 0.000 0.000 0.268 118 L C -1.787 174.554 176.870 -0.882 0.000 0.986 118 L CA -0.533 53.977 54.840 -0.550 0.000 0.820 118 L CB 1.219 43.108 42.059 -0.284 0.000 1.303 118 L HN 0.456 nan 8.230 nan 0.000 0.411 119 F N 2.121 122.058 119.950 -0.022 0.000 2.547 119 F HA 0.555 5.082 4.527 0.000 0.000 0.316 119 F C 0.343 176.129 175.800 -0.023 0.000 1.121 119 F CA -0.594 57.389 58.000 -0.029 0.000 0.911 119 F CB 2.235 41.215 39.000 -0.033 0.000 1.179 119 F HN 0.434 nan 8.300 nan 0.000 0.443 120 S N 2.905 118.708 115.700 0.171 0.000 2.554 120 S HA 0.807 5.277 4.470 0.000 0.000 0.278 120 S C -1.242 173.402 174.600 0.074 0.000 1.242 120 S CA -0.250 58.005 58.200 0.092 0.000 1.051 120 S CB 0.621 63.855 63.200 0.057 0.000 0.986 120 S HN 0.520 nan 8.310 nan 0.000 0.502 121 L N 4.713 125.959 121.223 0.039 0.000 2.580 121 L HA 0.438 4.778 4.340 0.000 0.000 0.266 121 L C -1.184 175.679 176.870 -0.013 0.000 0.955 121 L CA -0.425 54.417 54.840 0.003 0.000 0.886 121 L CB 1.978 44.029 42.059 -0.013 0.000 1.263 121 L HN 0.873 nan 8.230 nan 0.000 0.406 122 D N 4.146 124.534 120.400 -0.020 0.000 2.229 122 D HA 0.485 5.125 4.640 0.000 0.000 0.249 122 D C -2.246 174.032 176.300 -0.037 0.000 1.027 122 D CA -2.121 51.867 54.000 -0.020 0.000 0.923 122 D CB 1.666 42.459 40.800 -0.011 0.000 1.174 122 D HN 0.212 nan 8.370 nan 0.000 0.443 123 P HA -0.041 nan 4.420 nan 0.000 0.225 123 P C 1.482 178.762 177.300 -0.034 0.000 1.148 123 P CA 0.561 63.637 63.100 -0.041 0.000 0.779 123 P CB 0.296 32.005 31.700 0.015 0.000 0.780 124 L N -1.635 119.584 121.223 -0.007 0.000 2.022 124 L HA 0.086 4.426 4.340 0.000 0.000 0.204 124 L C 1.468 178.346 176.870 0.014 0.000 1.076 124 L CA 2.045 56.896 54.840 0.019 0.000 0.749 124 L CB -0.535 41.544 42.059 0.033 0.000 0.903 124 L HN 0.165 nan 8.230 nan 0.000 0.439 125 G N -1.591 107.207 108.800 -0.004 0.000 4.254 125 G HA2 -0.054 3.906 3.960 0.000 0.000 0.221 125 G HA3 -0.054 3.906 3.960 0.000 0.000 0.221 125 G C 0.351 175.232 174.900 -0.031 0.000 0.838 125 G CA -0.243 44.846 45.100 -0.020 0.000 1.093 125 G HN 0.547 nan 8.290 nan 0.000 0.761 126 G N 0.745 109.532 108.800 -0.020 0.000 2.299 126 G HA2 0.459 4.419 3.960 0.000 0.000 0.256 126 G HA3 0.459 4.419 3.960 0.000 0.000 0.256 126 G C -0.061 174.822 174.900 -0.029 0.000 1.259 126 G CA 0.310 45.398 45.100 -0.021 0.000 0.943 126 G HN 0.562 nan 8.290 nan 0.000 0.479 127 M N 2.693 122.272 119.600 -0.036 0.000 2.465 127 M HA 0.550 5.030 4.480 0.000 0.000 0.316 127 M C -1.172 175.127 176.300 -0.003 0.000 1.121 127 M CA -0.866 54.415 55.300 -0.033 0.000 0.934 127 M CB 1.999 34.546 32.600 -0.089 0.000 1.692 127 M HN 0.518 nan 8.290 nan 0.000 0.444 128 N N 1.647 120.375 118.700 0.047 0.000 2.308 128 N HA 0.208 4.948 4.740 0.000 0.000 0.283 128 N C -1.963 173.669 175.510 0.204 0.000 1.105 128 N CA -0.605 52.493 53.050 0.080 0.000 0.840 128 N CB 2.456 40.963 38.487 0.034 0.000 1.633 128 N HN 0.727 nan 8.380 nan 0.000 0.476 129 E N 1.263 121.615 120.200 0.253 0.000 2.257 129 E HA 0.034 4.384 4.350 0.000 0.000 0.278 129 E C -1.015 175.587 176.600 0.003 0.000 1.049 129 E CA -0.047 56.505 56.400 0.253 0.000 0.876 129 E CB 0.620 30.494 29.700 0.290 0.000 1.035 129 E HN 0.367 nan 8.360 nan 0.000 0.419 130 E N 3.650 123.784 120.200 -0.110 0.000 2.081 130 E HA 0.094 4.444 4.350 0.000 0.000 0.281 130 E C -0.072 176.415 176.600 -0.189 0.000 0.986 130 E CA -0.113 56.191 56.400 -0.160 0.000 0.796 130 E CB 0.811 30.406 29.700 -0.174 0.000 1.085 130 E HN 0.385 nan 8.360 nan 0.000 0.398 131 K N 1.618 121.926 120.400 -0.153 0.000 2.365 131 K HA 0.010 4.330 4.320 0.000 0.000 0.197 131 K C 1.156 177.711 176.600 -0.074 0.000 1.042 131 K CA 1.353 57.578 56.287 -0.103 0.000 0.987 131 K CB 0.401 32.864 32.500 -0.061 0.000 0.779 131 K HN 0.585 nan 8.250 nan 0.000 0.484 132 T N -0.984 113.474 114.554 -0.161 0.000 3.571 132 T HA 0.237 4.587 4.350 0.000 0.000 0.217 132 T C 0.202 174.747 174.700 -0.258 0.000 0.925 132 T CA -0.318 61.686 62.100 -0.161 0.000 1.376 132 T CB -0.126 68.594 68.868 -0.246 0.000 1.375 132 T HN 0.121 nan 8.240 nan 0.000 0.404 133 F N -0.519 119.161 119.950 -0.450 0.000 2.703 133 F HA 0.811 5.338 4.527 0.000 0.000 0.308 133 F C -1.053 174.535 175.800 -0.354 0.000 1.126 133 F CA -0.983 56.752 58.000 -0.442 0.000 0.959 133 F CB 1.710 40.314 39.000 -0.660 0.000 1.297 133 F HN 0.380 nan 8.300 nan 0.000 0.441 134 T N 0.766 115.233 114.554 -0.146 0.000 2.802 134 T HA 0.874 5.224 4.350 0.000 0.000 0.311 134 T C -1.762 172.942 174.700 0.007 0.000 1.405 134 T CA -0.013 61.994 62.100 -0.155 0.000 1.016 134 T CB 1.627 70.442 68.868 -0.089 0.000 1.352 134 T HN 1.731 nan 8.240 nan 0.000 0.498 135 A N 1.112 124.066 122.820 0.224 0.000 2.610 135 A HA 0.908 5.228 4.320 0.000 0.000 0.291 135 A C -0.687 177.096 177.584 0.333 0.000 1.086 135 A CA -0.435 51.780 52.037 0.297 0.000 0.677 135 A CB 1.842 21.020 19.000 0.297 0.000 1.278 135 A HN 1.019 nan 8.150 nan 0.000 0.414 136 T N -1.071 113.594 114.554 0.185 0.000 2.885 136 T HA 0.768 5.118 4.350 0.000 0.000 0.322 136 T C -0.331 174.414 174.700 0.075 0.000 1.387 136 T CA 0.981 63.142 62.100 0.101 0.000 1.041 136 T CB 1.228 70.141 68.868 0.076 0.000 1.287 136 T HN 2.879 nan 8.240 nan 0.000 0.491 137 G N 1.474 110.297 108.800 0.038 0.000 2.355 137 G HA2 0.261 4.221 3.960 0.000 0.000 0.619 137 G HA3 0.261 4.221 3.960 0.000 0.000 0.619 137 G C 0.835 175.744 174.900 0.014 0.000 1.337 137 G CA 0.446 45.567 45.100 0.035 0.000 0.993 137 G HN 1.894 nan 8.290 nan 0.000 0.599 138 S N -1.044 114.662 115.700 0.009 0.000 2.389 138 S HA 0.023 4.493 4.470 0.000 0.000 0.231 138 S C 1.846 176.445 174.600 -0.002 0.000 1.052 138 S CA 2.485 60.667 58.200 -0.030 0.000 1.053 138 S CB -0.370 62.817 63.200 -0.022 0.000 0.886 138 S HN 2.345 nan 8.310 nan 0.000 0.456 139 G N 0.593 109.420 108.800 0.045 0.000 4.699 139 G HA2 0.475 4.435 3.960 0.000 0.000 0.308 139 G HA3 0.475 4.435 3.960 0.000 0.000 0.308 139 G C 0.737 175.671 174.900 0.057 0.000 1.399 139 G CA 0.256 45.388 45.100 0.052 0.000 1.221 139 G HN 0.616 nan 8.290 nan 0.000 0.596 140 S N 1.261 116.980 115.700 0.033 0.000 2.371 140 S HA 0.089 4.559 4.470 0.000 0.000 0.221 140 S C 0.414 175.063 174.600 0.082 0.000 1.036 140 S CA 0.641 58.880 58.200 0.065 0.000 0.965 140 S CB -0.348 62.859 63.200 0.012 0.000 0.845 140 S HN 0.238 nan 8.310 nan 0.000 0.475 141 P HA -0.013 nan 4.420 nan 0.000 0.218 141 P C 1.630 178.987 177.300 0.096 0.000 1.149 141 P CA 0.928 64.009 63.100 -0.032 0.000 0.817 141 P CB -0.291 31.361 31.700 -0.080 0.000 0.785 142 I N 0.543 121.158 120.570 0.075 0.000 2.099 142 I HA -0.262 3.908 4.170 0.000 0.000 0.239 142 I C 2.678 178.862 176.117 0.110 0.000 1.066 142 I CA 1.760 63.108 61.300 0.080 0.000 1.324 142 I CB -1.386 36.652 38.000 0.063 0.000 1.037 142 I HN -0.085 nan 8.210 nan 0.000 0.401 143 A N 0.319 123.216 122.820 0.129 0.000 1.917 143 A HA -0.267 4.053 4.320 0.000 0.000 0.219 143 A C 2.238 179.921 177.584 0.164 0.000 1.182 143 A CA 1.715 53.831 52.037 0.131 0.000 0.633 143 A CB -1.118 17.967 19.000 0.141 0.000 0.819 143 A HN 0.391 nan 8.150 nan 0.000 0.448 144 Y N -0.077 120.252 120.300 0.048 0.000 1.979 144 Y HA -0.212 4.338 4.550 0.000 0.000 0.262 144 Y C 2.849 178.775 175.900 0.043 0.000 1.142 144 Y CA 1.445 59.590 58.100 0.075 0.000 1.096 144 Y CB -1.234 37.278 38.460 0.087 0.000 0.958 144 Y HN 0.315 nan 8.280 nan 0.000 0.484 145 G N -0.362 108.572 108.800 0.222 0.000 2.728 145 G HA2 -0.380 3.580 3.960 0.000 0.000 0.224 145 G HA3 -0.380 3.580 3.960 0.000 0.000 0.224 145 G C 1.888 176.810 174.900 0.037 0.000 1.139 145 G CA 2.179 47.347 45.100 0.115 0.000 0.761 145 G HN 0.361 nan 8.290 nan 0.000 0.621 146 V N 1.171 121.096 119.914 0.018 0.000 2.231 146 V HA -0.221 3.899 4.120 0.000 0.000 0.248 146 V C 2.978 179.008 176.094 -0.108 0.000 1.054 146 V CA 2.096 64.378 62.300 -0.029 0.000 1.015 146 V CB -0.591 31.219 31.823 -0.021 0.000 0.638 146 V HN 0.446 nan 8.190 nan 0.000 0.444 147 L N -0.346 120.759 121.223 -0.196 0.000 1.989 147 L HA -0.236 4.104 4.340 0.000 0.000 0.211 147 L C 2.575 179.123 176.870 -0.537 0.000 1.071 147 L CA 2.244 56.795 54.840 -0.481 0.000 0.749 147 L CB -0.854 40.775 42.059 -0.717 0.000 0.890 147 L HN 0.348 nan 8.230 nan 0.000 0.431 148 E N 0.360 120.378 120.200 -0.304 0.000 2.267 148 E HA -0.171 4.179 4.350 0.000 0.000 0.197 148 E C 1.314 177.890 176.600 -0.041 0.000 0.998 148 E CA 1.171 57.519 56.400 -0.087 0.000 0.830 148 E CB 0.068 29.851 29.700 0.139 0.000 0.751 148 E HN 0.447 nan 8.360 nan 0.000 0.491 149 A N -0.937 121.848 122.820 -0.058 0.000 2.606 149 A HA 0.520 4.840 4.320 0.000 0.000 0.290 149 A C 0.923 178.483 177.584 -0.040 0.000 1.174 149 A CA 0.139 52.162 52.037 -0.023 0.000 0.958 149 A CB 0.545 19.546 19.000 0.000 0.000 1.194 149 A HN 0.191 nan 8.150 nan 0.000 0.526 150 G N -1.224 107.533 108.800 -0.072 0.000 4.908 150 G HA2 0.403 4.363 3.960 0.000 0.000 0.267 150 G HA3 0.403 4.363 3.960 0.000 0.000 0.267 150 G C -0.744 174.128 174.900 -0.046 0.000 0.958 150 G CA 0.023 45.087 45.100 -0.060 0.000 0.743 150 G HN 0.282 nan 8.290 nan 0.000 0.410 151 Y N 0.730 120.903 120.300 -0.211 0.000 2.499 151 Y HA 0.685 5.235 4.550 0.000 0.000 0.347 151 Y C -1.752 174.088 175.900 -0.100 0.000 0.987 151 Y CA -1.130 56.844 58.100 -0.210 0.000 1.044 151 Y CB 2.647 40.849 38.460 -0.429 0.000 1.245 151 Y HN 0.047 nan 8.280 nan 0.000 0.461 152 D N 2.618 122.500 120.400 -0.863 0.000 2.601 152 D HA 0.399 5.039 4.640 0.000 0.000 0.230 152 D C 0.557 176.351 176.300 -0.842 0.000 1.106 152 D CA -0.538 53.120 54.000 -0.570 0.000 0.873 152 D CB 1.996 42.612 40.800 -0.307 0.000 1.515 152 D HN 0.678 nan 8.370 nan 0.000 0.468 153 R N 0.500 120.793 120.500 -0.344 0.000 2.112 153 R HA -0.162 4.178 4.340 0.000 0.000 0.242 153 R C -0.205 175.983 176.300 -0.187 0.000 1.137 153 R CA 1.883 57.887 56.100 -0.161 0.000 0.944 153 R CB -0.272 30.010 30.300 -0.030 0.000 0.857 153 R HN 0.511 nan 8.270 nan 0.000 0.435 154 D N 0.332 120.629 120.400 -0.172 0.000 2.930 154 D HA 0.123 4.763 4.640 0.000 0.000 0.304 154 D C -0.242 175.983 176.300 -0.126 0.000 1.298 154 D CA -0.088 53.846 54.000 -0.109 0.000 0.949 154 D CB -0.035 40.728 40.800 -0.061 0.000 1.013 154 D HN 0.163 nan 8.370 nan 0.000 0.510 155 M N -0.246 119.250 119.600 -0.174 0.000 2.063 155 M HA 0.396 4.876 4.480 0.000 0.000 0.348 155 M C 0.172 176.433 176.300 -0.065 0.000 1.180 155 M CA -0.996 54.222 55.300 -0.137 0.000 1.059 155 M CB 1.206 33.686 32.600 -0.200 0.000 1.544 155 M HN 0.067 nan 8.290 nan 0.000 0.447 156 S N 2.141 117.814 115.700 -0.045 0.000 3.028 156 S HA -0.103 4.367 4.470 0.000 0.000 0.367 156 S C 1.379 175.977 174.600 -0.004 0.000 1.192 156 S CA 0.001 58.188 58.200 -0.021 0.000 0.959 156 S CB -0.180 63.007 63.200 -0.023 0.000 0.637 156 S HN 1.240 nan 8.310 nan 0.000 0.461 157 V N -0.059 119.860 119.914 0.008 0.000 2.352 157 V HA -0.288 3.832 4.120 0.000 0.000 0.263 157 V C 2.254 178.361 176.094 0.021 0.000 1.103 157 V CA 2.358 64.671 62.300 0.021 0.000 1.099 157 V CB -1.121 30.712 31.823 0.016 0.000 0.685 157 V HN 0.898 nan 8.190 nan 0.000 0.455 158 E N 0.112 120.314 120.200 0.004 0.000 2.057 158 E HA -0.069 4.281 4.350 0.000 0.000 0.190 158 E C 2.272 178.868 176.600 -0.006 0.000 0.969 158 E CA 1.084 57.481 56.400 -0.004 0.000 0.812 158 E CB -0.250 29.440 29.700 -0.017 0.000 0.777 158 E HN 0.798 nan 8.360 nan 0.000 0.455 159 E N 0.044 120.236 120.200 -0.015 0.000 2.455 159 E HA -0.129 4.221 4.350 0.000 0.000 0.202 159 E C 1.612 178.207 176.600 -0.008 0.000 1.045 159 E CA 0.606 56.992 56.400 -0.022 0.000 0.872 159 E CB -0.026 29.649 29.700 -0.043 0.000 0.792 159 E HN 0.223 nan 8.360 nan 0.000 0.542 160 G N 0.697 109.506 108.800 0.015 0.000 2.651 160 G HA2 -0.059 3.901 3.960 0.000 0.000 0.207 160 G HA3 -0.059 3.901 3.960 0.000 0.000 0.207 160 G C 1.500 176.430 174.900 0.050 0.000 1.131 160 G CA 0.112 45.241 45.100 0.047 0.000 0.816 160 G HN 0.198 nan 8.290 nan 0.000 0.534 161 I N -0.450 120.148 120.570 0.048 0.000 2.761 161 I HA 0.202 4.372 4.170 0.000 0.000 0.261 161 I C 2.200 178.332 176.117 0.024 0.000 1.198 161 I CA 0.455 61.789 61.300 0.056 0.000 1.482 161 I CB -0.219 37.822 38.000 0.069 0.000 1.100 161 I HN -0.185 nan 8.210 nan 0.000 0.445 162 K N 1.359 121.763 120.400 0.007 0.000 1.963 162 K HA -0.108 4.212 4.320 0.000 0.000 0.216 162 K C 2.189 178.790 176.600 0.001 0.000 1.045 162 K CA 1.621 57.905 56.287 -0.005 0.000 0.954 162 K CB -1.135 31.356 32.500 -0.014 0.000 0.732 162 K HN 0.282 nan 8.250 nan 0.000 0.442 163 L N 1.422 122.644 121.223 -0.000 0.000 2.085 163 L HA -0.294 4.046 4.340 0.000 0.000 0.218 163 L C 2.251 179.120 176.870 -0.002 0.000 1.080 163 L CA 2.376 57.213 54.840 -0.006 0.000 0.776 163 L CB -0.804 41.254 42.059 -0.001 0.000 0.891 163 L HN 0.299 nan 8.230 nan 0.000 0.437 164 A N -0.415 122.413 122.820 0.014 0.000 1.841 164 A HA -0.192 4.128 4.320 0.000 0.000 0.216 164 A C 2.187 179.787 177.584 0.027 0.000 1.199 164 A CA 2.079 54.130 52.037 0.024 0.000 0.621 164 A CB -1.045 17.983 19.000 0.046 0.000 0.835 164 A HN 0.524 nan 8.150 nan 0.000 0.445 165 L N -0.427 120.813 121.223 0.029 0.000 2.011 165 L HA -0.341 3.999 4.340 0.000 0.000 0.225 165 L C 2.306 179.187 176.870 0.019 0.000 1.084 165 L CA 2.076 56.931 54.840 0.025 0.000 0.791 165 L CB -1.168 40.899 42.059 0.013 0.000 0.898 165 L HN 0.388 nan 8.230 nan 0.000 0.440 166 N N -0.074 118.632 118.700 0.010 0.000 2.289 166 N HA -0.122 4.618 4.740 0.000 0.000 0.184 166 N C 1.784 177.300 175.510 0.010 0.000 1.016 166 N CA 1.329 54.383 53.050 0.006 0.000 0.872 166 N CB -0.351 38.134 38.487 -0.003 0.000 0.973 166 N HN 0.406 nan 8.380 nan 0.000 0.433 167 A N 0.912 123.738 122.820 0.010 0.000 1.851 167 A HA -0.095 4.225 4.320 0.000 0.000 0.216 167 A C 2.295 179.901 177.584 0.037 0.000 1.195 167 A CA 1.099 53.148 52.037 0.020 0.000 0.622 167 A CB -0.899 18.111 19.000 0.016 0.000 0.831 167 A HN 0.222 nan 8.150 nan 0.000 0.444 168 L N -0.565 120.681 121.223 0.039 0.000 2.017 168 L HA -0.230 4.110 4.340 0.000 0.000 0.208 168 L C 2.568 179.460 176.870 0.037 0.000 1.073 168 L CA 2.032 56.898 54.840 0.044 0.000 0.745 168 L CB -0.462 41.624 42.059 0.046 0.000 0.894 168 L HN 0.519 nan 8.230 nan 0.000 0.432 169 K N -0.084 120.333 120.400 0.028 0.000 2.030 169 K HA -0.264 4.056 4.320 0.000 0.000 0.222 169 K C 2.087 178.702 176.600 0.026 0.000 1.056 169 K CA 2.311 58.612 56.287 0.022 0.000 0.957 169 K CB -0.201 32.308 32.500 0.015 0.000 0.727 169 K HN 0.200 nan 8.250 nan 0.000 0.452 170 S N 0.355 116.070 115.700 0.026 0.000 2.523 170 S HA -0.268 4.202 4.470 0.000 0.000 0.226 170 S C 2.022 176.646 174.600 0.040 0.000 1.062 170 S CA 1.488 59.707 58.200 0.031 0.000 1.207 170 S CB -0.994 62.225 63.200 0.032 0.000 1.151 170 S HN 0.608 nan 8.310 nan 0.000 0.408 171 A N 1.189 124.040 122.820 0.050 0.000 2.001 171 A HA -0.273 4.047 4.320 0.000 0.000 0.224 171 A C 2.165 179.783 177.584 0.057 0.000 1.203 171 A CA 2.382 54.454 52.037 0.059 0.000 0.667 171 A CB -0.900 18.143 19.000 0.072 0.000 0.823 171 A HN 0.571 nan 8.150 nan 0.000 0.473 172 M N -1.788 117.843 119.600 0.050 0.000 2.319 172 M HA -0.038 4.442 4.480 0.000 0.000 0.265 172 M C 1.403 177.727 176.300 0.040 0.000 1.068 172 M CA 1.332 56.660 55.300 0.047 0.000 1.118 172 M CB 0.144 32.768 32.600 0.040 0.000 1.395 172 M HN 0.539 nan 8.290 nan 0.000 0.435 173 E N 0.563 120.784 120.200 0.035 0.000 3.269 173 E HA 0.114 4.464 4.350 0.000 0.000 0.221 173 E C -0.422 176.197 176.600 0.033 0.000 1.113 173 E CA -0.035 56.382 56.400 0.029 0.000 1.385 173 E CB 0.488 30.201 29.700 0.022 0.000 1.345 173 E HN 0.031 nan 8.360 nan 0.000 0.435 174 R N 1.812 122.337 120.500 0.042 0.000 2.430 174 R HA 0.147 4.487 4.340 0.000 0.000 0.325 174 R C -1.632 174.703 176.300 0.058 0.000 1.048 174 R CA -0.254 55.873 56.100 0.044 0.000 1.183 174 R CB 0.047 30.371 30.300 0.040 0.000 1.406 174 R HN 0.295 nan 8.270 nan 0.000 0.694 175 D N -0.837 119.605 120.400 0.071 0.000 2.484 175 D HA -0.019 4.621 4.640 0.000 0.000 0.206 175 D C 0.925 177.303 176.300 0.131 0.000 1.322 175 D CA -0.001 54.064 54.000 0.108 0.000 0.913 175 D CB 1.062 41.927 40.800 0.109 0.000 1.559 175 D HN 0.028 nan 8.370 nan 0.000 0.565 176 T N 0.377 115.033 114.554 0.169 0.000 2.918 176 T HA -0.129 4.221 4.350 0.000 0.000 0.271 176 T C 1.408 176.116 174.700 0.014 0.000 1.104 176 T CA 1.038 63.206 62.100 0.112 0.000 1.114 176 T CB -0.390 68.575 68.868 0.161 0.000 0.855 176 T HN 0.378 nan 8.240 nan 0.000 0.518 177 F N 0.440 120.401 119.950 0.018 0.000 2.752 177 F HA 0.414 4.941 4.527 0.000 0.000 0.310 177 F C 1.423 177.237 175.800 0.024 0.000 1.097 177 F CA -0.670 57.342 58.000 0.020 0.000 1.238 177 F CB 0.729 39.741 39.000 0.020 0.000 1.061 177 F HN 0.052 nan 8.300 nan 0.000 0.591 178 S N -1.030 114.778 115.700 0.179 0.000 2.745 178 S HA 0.620 5.090 4.470 0.000 0.000 0.292 178 S C 0.757 175.397 174.600 0.066 0.000 1.133 178 S CA -0.012 58.255 58.200 0.112 0.000 0.998 178 S CB 1.258 64.520 63.200 0.104 0.000 1.087 178 S HN 0.376 nan 8.310 nan 0.000 0.551 179 G N 1.396 110.229 108.800 0.054 0.000 2.135 179 G HA2 -0.176 3.784 3.960 0.000 0.000 0.183 179 G HA3 -0.176 3.784 3.960 0.000 0.000 0.183 179 G C -0.400 174.515 174.900 0.025 0.000 1.004 179 G CA -0.400 44.722 45.100 0.038 0.000 0.677 179 G HN 0.541 nan 8.290 nan 0.000 0.512 180 N N 1.069 119.784 118.700 0.025 0.000 2.621 180 N HA 0.572 5.312 4.740 0.000 0.000 0.237 180 N C 0.739 176.262 175.510 0.021 0.000 0.997 180 N CA 1.398 54.459 53.050 0.017 0.000 0.918 180 N CB 0.610 39.102 38.487 0.009 0.000 1.122 180 N HN 1.626 nan 8.380 nan 0.000 0.510 181 G N 2.355 111.167 108.800 0.020 0.000 2.846 181 G HA2 -0.188 3.773 3.960 0.000 0.000 0.660 181 G HA3 -0.188 3.773 3.960 0.000 0.000 0.660 181 G C -0.729 174.188 174.900 0.029 0.000 1.464 181 G CA -0.212 44.901 45.100 0.022 0.000 0.891 181 G HN 0.728 nan 8.290 nan 0.000 0.552 182 I N -0.351 120.238 120.570 0.032 0.000 2.607 182 I HA 0.693 4.863 4.170 0.000 0.000 0.290 182 I C -0.343 175.803 176.117 0.049 0.000 1.129 182 I CA -0.698 60.627 61.300 0.041 0.000 1.042 182 I CB 1.883 39.908 38.000 0.042 0.000 1.242 182 I HN 0.768 nan 8.210 nan 0.000 0.421 183 S N 7.457 123.187 115.700 0.049 0.000 2.503 183 S HA 0.753 5.223 4.470 0.000 0.000 0.301 183 S C -1.163 173.476 174.600 0.064 0.000 1.087 183 S CA -0.638 57.592 58.200 0.049 0.000 1.042 183 S CB 1.559 64.763 63.200 0.007 0.000 1.043 183 S HN 0.594 nan 8.310 nan 0.000 0.489 184 L N 2.816 124.097 121.223 0.096 0.000 2.445 184 L HA 0.883 5.223 4.340 0.000 0.000 0.262 184 L C -1.082 175.700 176.870 -0.146 0.000 0.974 184 L CA -0.442 54.465 54.840 0.112 0.000 0.822 184 L CB 1.865 44.140 42.059 0.360 0.000 1.339 184 L HN 0.808 nan 8.230 nan 0.000 0.409 185 A N 3.416 126.085 122.820 -0.253 0.000 2.556 185 A HA 0.834 5.154 4.320 0.000 0.000 0.294 185 A C -1.848 175.537 177.584 -0.333 0.000 1.091 185 A CA -0.464 51.250 52.037 -0.538 0.000 0.704 185 A CB 2.266 21.058 19.000 -0.347 0.000 1.300 185 A HN 0.356 nan 8.150 nan 0.000 0.406 186 V N 1.901 121.594 119.914 -0.368 0.000 2.483 186 V HA 0.451 4.571 4.120 0.000 0.000 0.297 186 V C -0.893 175.132 176.094 -0.116 0.000 1.027 186 V CA -0.314 61.908 62.300 -0.129 0.000 0.855 186 V CB 1.267 33.089 31.823 -0.002 0.000 0.995 186 V HN 0.787 nan 8.190 nan 0.000 0.424 187 I N 2.757 123.290 120.570 -0.063 0.000 2.385 187 I HA 0.885 5.055 4.170 0.000 0.000 0.294 187 I C 0.096 176.191 176.117 -0.038 0.000 0.988 187 I CA 0.052 61.320 61.300 -0.054 0.000 1.265 187 I CB 1.631 39.628 38.000 -0.006 0.000 1.388 187 I HN 0.604 nan 8.210 nan 0.000 0.480 188 T N 3.137 117.615 114.554 -0.128 0.000 2.821 188 T HA 0.309 4.659 4.350 0.000 0.000 0.306 188 T C 0.793 175.191 174.700 -0.503 0.000 1.313 188 T CA -0.609 61.334 62.100 -0.262 0.000 1.012 188 T CB 1.201 69.938 68.868 -0.217 0.000 1.298 188 T HN 0.816 nan 8.240 nan 0.000 0.502 189 K N 1.841 121.619 120.400 -1.037 0.000 2.081 189 K HA -0.280 4.040 4.320 0.000 0.000 0.222 189 K C 1.038 177.368 176.600 -0.450 0.000 1.055 189 K CA 2.896 58.640 56.287 -0.907 0.000 0.954 189 K CB -1.338 30.720 32.500 -0.737 0.000 0.732 189 K HN 0.789 nan 8.250 nan 0.000 0.458 190 D N 0.397 120.582 120.400 -0.358 0.000 2.277 190 D HA 0.145 4.785 4.640 0.000 0.000 0.208 190 D C 1.177 177.250 176.300 -0.378 0.000 0.962 190 D CA 0.904 54.731 54.000 -0.288 0.000 0.865 190 D CB 0.224 40.925 40.800 -0.165 0.000 0.939 190 D HN 0.534 nan 8.370 nan 0.000 0.510 191 G N -1.538 107.033 108.800 -0.380 0.000 2.427 191 G HA2 0.451 4.411 3.960 0.000 0.000 0.306 191 G HA3 0.451 4.411 3.960 0.000 0.000 0.306 191 G C -2.010 172.749 174.900 -0.234 0.000 1.280 191 G CA -0.492 44.411 45.100 -0.328 0.000 0.837 191 G HN 0.084 nan 8.290 nan 0.000 0.482 192 V N 0.703 120.514 119.914 -0.172 0.000 2.409 192 V HA 0.477 4.597 4.120 0.000 0.000 0.290 192 V C -0.801 175.197 176.094 -0.159 0.000 1.017 192 V CA -0.913 61.300 62.300 -0.145 0.000 0.841 192 V CB 1.270 33.030 31.823 -0.106 0.000 1.003 192 V HN 0.580 nan 8.190 nan 0.000 0.426 193 K N 5.131 125.402 120.400 -0.215 0.000 2.267 193 K HA 0.596 4.916 4.320 0.000 0.000 0.282 193 K C -0.462 175.824 176.600 -0.523 0.000 1.078 193 K CA -0.103 56.017 56.287 -0.278 0.000 0.903 193 K CB 0.791 33.181 32.500 -0.183 0.000 1.111 193 K HN 0.661 nan 8.250 nan 0.000 0.475 194 I N 2.540 122.911 120.570 -0.331 0.000 2.396 194 I HA 0.248 4.418 4.170 0.000 0.000 0.289 194 I C -0.260 175.733 176.117 -0.206 0.000 1.056 194 I CA -0.398 60.711 61.300 -0.319 0.000 1.365 194 I CB 0.111 38.017 38.000 -0.156 0.000 1.407 194 I HN 0.332 nan 8.210 nan 0.000 0.509 195 F N 4.428 124.362 119.950 -0.027 0.000 2.424 195 F HA 0.229 4.756 4.527 0.000 0.000 0.356 195 F C 0.937 176.723 175.800 -0.024 0.000 1.110 195 F CA -0.830 57.156 58.000 -0.023 0.000 1.161 195 F CB 0.689 39.677 39.000 -0.019 0.000 1.115 195 F HN 0.472 nan 8.300 nan 0.000 0.507 196 E N 4.417 124.729 120.200 0.187 0.000 2.166 196 E HA -0.029 4.321 4.350 0.000 0.000 0.279 196 E C 0.581 177.224 176.600 0.071 0.000 1.095 196 E CA 0.038 56.492 56.400 0.089 0.000 0.888 196 E CB 0.423 30.157 29.700 0.057 0.000 1.041 196 E HN 0.653 nan 8.360 nan 0.000 0.414 197 D N 3.990 124.424 120.400 0.057 0.000 5.151 197 D HA -0.352 4.288 4.640 0.000 0.000 0.243 197 D C 1.466 177.777 176.300 0.019 0.000 1.563 197 D CA 2.679 56.701 54.000 0.038 0.000 0.858 197 D CB -0.159 40.655 40.800 0.023 0.000 0.880 197 D HN 0.713 nan 8.370 nan 0.000 0.721 198 E N 1.241 121.447 120.200 0.011 0.000 2.065 198 E HA -0.268 4.082 4.350 0.000 0.000 0.201 198 E C 1.938 178.524 176.600 -0.023 0.000 1.016 198 E CA 1.854 58.251 56.400 -0.005 0.000 0.818 198 E CB -0.520 29.177 29.700 -0.004 0.000 0.749 198 E HN 0.531 nan 8.360 nan 0.000 0.453 199 E N 1.499 121.681 120.200 -0.029 0.000 2.152 199 E HA -0.069 4.281 4.350 0.000 0.000 0.192 199 E C 2.133 178.648 176.600 -0.141 0.000 0.983 199 E CA 1.002 57.354 56.400 -0.080 0.000 0.818 199 E CB -0.546 29.103 29.700 -0.084 0.000 0.758 199 E HN 0.387 nan 8.360 nan 0.000 0.467 200 I N 1.749 122.253 120.570 -0.109 0.000 2.053 200 I HA -0.415 3.755 4.170 0.000 0.000 0.236 200 I C 2.699 178.755 176.117 -0.102 0.000 1.038 200 I CA 2.186 63.412 61.300 -0.124 0.000 1.304 200 I CB -0.735 37.265 38.000 0.001 0.000 1.023 200 I HN 0.233 nan 8.210 nan 0.000 0.395 201 E N 2.010 122.179 120.200 -0.053 0.000 2.245 201 E HA -0.401 3.949 4.350 0.000 0.000 0.217 201 E C 1.995 178.563 176.600 -0.053 0.000 1.069 201 E CA 2.831 59.207 56.400 -0.041 0.000 0.877 201 E CB -0.271 29.413 29.700 -0.027 0.000 0.757 201 E HN 0.632 nan 8.360 nan 0.000 0.464 202 K N 0.554 120.911 120.400 -0.072 0.000 2.107 202 K HA -0.226 4.094 4.320 0.000 0.000 0.211 202 K C 2.110 178.671 176.600 -0.066 0.000 1.049 202 K CA 2.523 58.768 56.287 -0.070 0.000 0.927 202 K CB -0.618 31.829 32.500 -0.089 0.000 0.714 202 K HN 0.327 nan 8.250 nan 0.000 0.452 203 I N 0.561 121.083 120.570 -0.080 0.000 2.090 203 I HA -0.232 3.938 4.170 0.000 0.000 0.236 203 I C 2.303 178.393 176.117 -0.044 0.000 1.064 203 I CA 1.066 62.325 61.300 -0.068 0.000 1.324 203 I CB -0.439 37.514 38.000 -0.079 0.000 1.044 203 I HN 0.139 nan 8.210 nan 0.000 0.399 204 L N 0.905 122.107 121.223 -0.035 0.000 2.700 204 L HA -0.117 4.223 4.340 0.000 0.000 0.240 204 L C 1.153 178.010 176.870 -0.022 0.000 1.162 204 L CA 1.380 56.206 54.840 -0.023 0.000 0.874 204 L CB -0.806 41.244 42.059 -0.015 0.000 1.001 204 L HN 0.154 nan 8.230 nan 0.000 0.447 205 D N -1.947 118.436 120.400 -0.027 0.000 2.259 205 D HA -0.046 4.594 4.640 0.000 0.000 0.216 205 D C 2.252 178.538 176.300 -0.024 0.000 0.961 205 D CA 1.303 55.288 54.000 -0.024 0.000 0.878 205 D CB 0.065 40.849 40.800 -0.026 0.000 1.009 205 D HN 0.393 nan 8.370 nan 0.000 0.490 206 S N -0.737 114.946 115.700 -0.029 0.000 2.561 206 S HA 0.069 4.539 4.470 0.000 0.000 0.225 206 S C 1.264 175.849 174.600 -0.025 0.000 0.977 206 S CA 0.186 58.369 58.200 -0.028 0.000 0.926 206 S CB -0.089 63.090 63.200 -0.034 0.000 0.769 206 S HN 0.074 nan 8.310 nan 0.000 0.533 207 M N 0.600 120.186 119.600 -0.024 0.000 2.308 207 M HA 0.424 4.904 4.480 0.000 0.000 0.212 207 M C 0.883 177.173 176.300 -0.016 0.000 0.857 207 M CA -0.477 54.811 55.300 -0.020 0.000 1.856 207 M CB 0.075 32.664 32.600 -0.019 0.000 1.108 207 M HN -0.057 nan 8.290 nan 0.000 0.899 208 K N 0.000 120.392 120.400 -0.013 0.000 2.780 208 K HA 0.000 4.320 4.320 0.000 0.000 0.191 208 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 208 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 208 K HN 0.000 nan 8.250 nan 0.000 0.543