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 3g1s_1_A DATA FIRST_RESID 5 DATA SEQUENCE RVDVMDVMNR LILAMDLMNR DDALRVTGEV REYIDTVKIG YPLVLSEGMD DATA SEQUENCE IIAEFRKRFG CRIIAGFKVA DIPETNEKIC RATFKAGADA IIVHGFPGAD DATA SEQUENCE SVRACLNVAE EMGREVFLLT EMSHPGAEMF IQGAADEIAR MGVDLGVKNY DATA SEQUENCE VGPSTRPERL SRLREIIGQD SFLISPXXXX XXXXXGETLR FADAIIVGRS DATA SEQUENCE IYLADNPAAA AAGIIESI 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.307 176.300 0.012 0.000 0.893 5 R CA 0.000 56.120 56.100 0.034 0.000 0.921 5 R CB 0.000 30.323 30.300 0.038 0.000 0.687 6 V N 0.952 120.866 119.914 0.000 0.000 2.951 6 V HA -0.131 3.998 4.120 0.015 0.000 0.255 6 V C 1.471 177.546 176.094 -0.032 0.000 1.088 6 V CA 2.088 64.379 62.300 -0.014 0.000 1.109 6 V CB -0.409 31.408 31.823 -0.010 0.000 0.724 6 V HN 0.839 nan 8.190 nan 0.000 0.471 7 D N 1.137 121.519 120.400 -0.030 0.000 2.340 7 D HA -0.006 4.643 4.640 0.015 0.000 0.220 7 D C 0.602 176.854 176.300 -0.081 0.000 1.039 7 D CA 0.492 54.464 54.000 -0.047 0.000 0.866 7 D CB 0.115 40.896 40.800 -0.031 0.000 0.913 7 D HN 0.450 nan 8.370 nan 0.000 0.523 8 V N -1.595 118.259 119.914 -0.100 0.000 2.769 8 V HA 0.546 4.675 4.120 0.015 0.000 0.312 8 V C 0.542 176.450 176.094 -0.310 0.000 1.058 8 V CA -1.413 60.757 62.300 -0.216 0.000 0.952 8 V CB 1.678 33.414 31.823 -0.145 0.000 1.019 8 V HN 0.120 nan 8.190 nan 0.000 0.445 9 M N 1.240 120.531 119.600 -0.515 0.000 2.252 9 M HA 0.427 4.916 4.480 0.015 0.000 0.333 9 M C -0.361 175.733 176.300 -0.343 0.000 1.111 9 M CA 0.476 55.535 55.300 -0.401 0.000 1.140 9 M CB 0.116 32.488 32.600 -0.379 0.000 1.538 9 M HN 0.762 nan 8.290 nan 0.000 0.448 10 D N 2.553 122.875 120.400 -0.130 0.000 2.349 10 D HA 0.423 5.072 4.640 0.015 0.000 0.232 10 D C -1.453 174.870 176.300 0.038 0.000 1.071 10 D CA -0.457 53.533 54.000 -0.017 0.000 0.832 10 D CB 1.585 42.385 40.800 0.000 0.000 1.086 10 D HN 0.513 nan 8.370 nan 0.000 0.504 11 V N 5.768 125.757 119.914 0.125 0.000 2.350 11 V HA 0.211 4.340 4.120 0.015 0.000 0.276 11 V C 0.886 177.046 176.094 0.110 0.000 1.028 11 V CA -0.697 61.688 62.300 0.142 0.000 0.860 11 V CB 1.121 33.088 31.823 0.239 0.000 0.990 11 V HN 0.634 nan 8.190 nan 0.000 0.453 12 M N 5.639 125.287 119.600 0.080 0.000 2.261 12 M HA 0.049 4.538 4.480 0.015 0.000 0.350 12 M C 1.015 177.361 176.300 0.077 0.000 1.343 12 M CA 0.726 56.067 55.300 0.068 0.000 1.003 12 M CB -0.204 32.429 32.600 0.056 0.000 1.848 12 M HN 0.841 nan 8.290 nan 0.000 0.456 13 N N 3.226 121.968 118.700 0.071 0.000 2.732 13 N HA -0.242 4.507 4.740 0.015 0.000 0.250 13 N C -0.463 175.087 175.510 0.066 0.000 1.097 13 N CA 1.508 54.600 53.050 0.070 0.000 0.812 13 N CB -1.047 37.491 38.487 0.086 0.000 1.148 13 N HN 0.874 nan 8.380 nan 0.000 0.572 14 R N -2.312 118.236 120.500 0.080 0.000 3.741 14 R HA -0.214 4.135 4.340 0.015 0.000 0.292 14 R C -0.351 175.987 176.300 0.063 0.000 1.176 14 R CA 1.040 57.190 56.100 0.083 0.000 0.794 14 R CB -1.640 28.696 30.300 0.060 0.000 1.213 14 R HN 0.314 nan 8.270 nan 0.000 0.494 15 L N 0.779 122.042 121.223 0.066 0.000 2.376 15 L HA 0.547 4.896 4.340 0.015 0.000 0.275 15 L C -0.509 176.392 176.870 0.052 0.000 0.987 15 L CA -0.643 54.226 54.840 0.048 0.000 0.828 15 L CB 1.570 43.655 42.059 0.043 0.000 1.249 15 L HN 0.092 nan 8.230 nan 0.000 0.409 16 I N 5.476 126.068 120.570 0.037 0.000 2.354 16 I HA 0.305 4.484 4.170 0.015 0.000 0.292 16 I C -0.689 175.439 176.117 0.019 0.000 0.989 16 I CA -0.884 60.433 61.300 0.028 0.000 1.188 16 I CB 1.817 39.822 38.000 0.008 0.000 1.342 16 I HN 0.491 nan 8.210 nan 0.000 0.457 17 L N 7.141 128.381 121.223 0.028 0.000 2.313 17 L HA 0.506 4.855 4.340 0.015 0.000 0.282 17 L C 0.290 177.185 176.870 0.043 0.000 1.092 17 L CA 0.128 54.994 54.840 0.044 0.000 0.831 17 L CB 0.969 43.061 42.059 0.056 0.000 1.159 17 L HN 0.687 nan 8.230 nan 0.000 0.442 18 A N 6.271 129.136 122.820 0.075 0.000 2.506 18 A HA 0.429 4.758 4.320 0.015 0.000 0.320 18 A C 0.016 177.686 177.584 0.144 0.000 1.424 18 A CA -0.528 51.553 52.037 0.075 0.000 1.044 18 A CB -0.350 18.701 19.000 0.086 0.000 1.140 18 A HN 0.755 nan 8.150 nan 0.000 0.538 19 M N 3.041 122.657 119.600 0.027 0.000 2.725 19 M HA 0.203 4.692 4.480 0.015 0.000 0.322 19 M C -0.351 175.850 176.300 -0.165 0.000 1.393 19 M CA -0.731 54.541 55.300 -0.048 0.000 1.452 19 M CB -0.540 32.048 32.600 -0.020 0.000 1.242 19 M HN 0.552 nan 8.290 nan 0.000 0.487 20 D N 3.067 123.288 120.400 -0.297 0.000 2.340 20 D HA 0.082 4.731 4.640 0.015 0.000 0.220 20 D C 0.214 176.319 176.300 -0.325 0.000 1.039 20 D CA 0.295 54.144 54.000 -0.251 0.000 0.866 20 D CB 0.096 40.848 40.800 -0.080 0.000 0.913 20 D HN 0.476 nan 8.370 nan 0.000 0.523 21 L N 0.861 121.804 121.223 -0.465 0.000 2.490 21 L HA 0.096 4.445 4.340 0.015 0.000 0.274 21 L C 1.742 178.540 176.870 -0.119 0.000 1.201 21 L CA -0.004 54.665 54.840 -0.285 0.000 0.869 21 L CB 0.733 42.642 42.059 -0.249 0.000 1.123 21 L HN -0.231 nan 8.230 nan 0.000 0.484 22 M N 1.501 121.059 119.600 -0.069 0.000 2.541 22 M HA 0.025 4.514 4.480 0.015 0.000 0.252 22 M C 0.356 176.657 176.300 0.002 0.000 1.125 22 M CA 0.298 55.583 55.300 -0.025 0.000 1.091 22 M CB -0.119 32.470 32.600 -0.017 0.000 1.420 22 M HN 0.546 nan 8.290 nan 0.000 0.486 23 N N 0.953 119.656 118.700 0.005 0.000 2.426 23 N HA 0.133 4.882 4.740 0.015 0.000 0.275 23 N C 0.713 176.255 175.510 0.054 0.000 1.019 23 N CA -0.169 52.896 53.050 0.025 0.000 0.941 23 N CB 1.004 39.502 38.487 0.019 0.000 1.123 23 N HN 0.045 nan 8.380 nan 0.000 0.486 24 R N 2.823 123.364 120.500 0.069 0.000 2.096 24 R HA -0.181 4.169 4.340 0.015 0.000 0.240 24 R C 0.372 176.727 176.300 0.090 0.000 1.139 24 R CA 1.976 58.140 56.100 0.106 0.000 0.952 24 R CB -0.124 30.230 30.300 0.090 0.000 0.854 24 R HN 0.658 nan 8.270 nan 0.000 0.436 25 D N 0.584 121.018 120.400 0.056 0.000 2.092 25 D HA -0.168 4.481 4.640 0.015 0.000 0.193 25 D C 1.572 177.901 176.300 0.049 0.000 0.994 25 D CA 1.538 55.563 54.000 0.043 0.000 0.828 25 D CB -0.447 40.371 40.800 0.030 0.000 0.963 25 D HN 0.329 nan 8.370 nan 0.000 0.450 26 D N 0.397 120.825 120.400 0.046 0.000 2.117 26 D HA -0.089 4.560 4.640 0.015 0.000 0.198 26 D C 2.032 178.367 176.300 0.059 0.000 0.982 26 D CA 1.230 55.256 54.000 0.043 0.000 0.828 26 D CB -0.301 40.515 40.800 0.027 0.000 0.967 26 D HN 0.143 nan 8.370 nan 0.000 0.464 27 A N 1.043 123.915 122.820 0.087 0.000 1.883 27 A HA -0.143 4.186 4.320 0.015 0.000 0.217 27 A C 2.438 180.135 177.584 0.188 0.000 1.186 27 A CA 1.053 53.189 52.037 0.166 0.000 0.624 27 A CB -0.842 18.322 19.000 0.273 0.000 0.822 27 A HN 0.188 nan 8.150 nan 0.000 0.444 28 L N -1.341 119.952 121.223 0.117 0.000 2.093 28 L HA -0.133 4.217 4.340 0.015 0.000 0.208 28 L C 2.795 179.719 176.870 0.090 0.000 1.085 28 L CA 1.572 56.428 54.840 0.026 0.000 0.755 28 L CB -0.463 41.582 42.059 -0.024 0.000 0.904 28 L HN 0.468 nan 8.230 nan 0.000 0.435 29 R N 0.177 120.716 120.500 0.066 0.000 2.070 29 R HA -0.142 4.208 4.340 0.015 0.000 0.233 29 R C 2.233 178.562 176.300 0.048 0.000 1.137 29 R CA 1.720 57.855 56.100 0.059 0.000 0.945 29 R CB -0.246 30.082 30.300 0.047 0.000 0.845 29 R HN 0.117 nan 8.270 nan 0.000 0.430 30 V N 0.627 120.570 119.914 0.049 0.000 2.343 30 V HA -0.225 3.904 4.120 0.015 0.000 0.247 30 V C 2.246 178.344 176.094 0.007 0.000 1.051 30 V CA 2.293 64.623 62.300 0.051 0.000 1.036 30 V CB -0.596 31.280 31.823 0.089 0.000 0.654 30 V HN 0.497 nan 8.190 nan 0.000 0.451 31 T N 0.405 114.928 114.554 -0.052 0.000 2.746 31 T HA -0.114 4.246 4.350 0.015 0.000 0.267 31 T C 1.930 176.384 174.700 -0.410 0.000 1.039 31 T CA 1.521 63.468 62.100 -0.255 0.000 1.142 31 T CB -0.619 67.995 68.868 -0.423 0.000 0.866 31 T HN 0.626 nan 8.240 nan 0.000 0.444 32 G N 1.361 110.031 108.800 -0.217 0.000 2.422 32 G HA2 -0.194 3.775 3.960 0.015 0.000 0.218 32 G HA3 -0.194 3.775 3.960 0.015 0.000 0.218 32 G C 1.414 176.314 174.900 0.001 0.000 1.146 32 G CA 0.609 45.710 45.100 0.002 0.000 0.769 32 G HN 0.534 nan 8.290 nan 0.000 0.547 33 E N -0.146 120.062 120.200 0.013 0.000 2.204 33 E HA -0.065 4.294 4.350 0.015 0.000 0.195 33 E C 2.293 178.943 176.600 0.084 0.000 0.990 33 E CA 1.249 57.678 56.400 0.048 0.000 0.821 33 E CB -0.012 29.721 29.700 0.056 0.000 0.750 33 E HN 0.530 nan 8.360 nan 0.000 0.477 34 V N -0.787 119.165 119.914 0.063 0.000 3.319 34 V HA 0.160 4.289 4.120 0.015 0.000 0.317 34 V C 1.774 177.920 176.094 0.087 0.000 1.411 34 V CA -0.093 62.321 62.300 0.189 0.000 1.112 34 V CB -0.105 31.815 31.823 0.162 0.000 1.031 34 V HN 0.122 nan 8.190 nan 0.000 0.448 35 R N 2.488 122.951 120.500 -0.062 0.000 2.211 35 R HA -0.206 4.143 4.340 0.015 0.000 0.240 35 R C 1.789 178.038 176.300 -0.085 0.000 1.144 35 R CA 2.052 58.088 56.100 -0.107 0.000 0.992 35 R CB -0.627 29.631 30.300 -0.071 0.000 0.869 35 R HN 0.800 nan 8.270 nan 0.000 0.462 36 E N 0.311 120.395 120.200 -0.194 0.000 2.358 36 E HA -0.158 4.201 4.350 0.015 0.000 0.195 36 E C 0.597 176.963 176.600 -0.391 0.000 1.010 36 E CA 0.624 56.822 56.400 -0.336 0.000 0.856 36 E CB -0.149 29.246 29.700 -0.509 0.000 0.795 36 E HN 0.645 nan 8.360 nan 0.000 0.504 37 Y N 0.675 120.970 120.300 -0.007 0.000 2.458 37 Y HA 0.418 4.978 4.550 0.017 0.000 0.256 37 Y C 0.720 176.621 175.900 0.001 0.000 1.159 37 Y CA -0.237 57.861 58.100 -0.003 0.000 1.261 37 Y CB 0.690 39.146 38.460 -0.006 0.000 1.119 37 Y HN -0.057 nan 8.280 nan 0.000 0.524 38 I N -0.106 120.526 120.570 0.103 0.000 3.004 38 I HA 0.158 4.337 4.170 0.015 0.000 0.305 38 I C -0.712 175.434 176.117 0.048 0.000 1.312 38 I CA -0.678 60.667 61.300 0.075 0.000 0.992 38 I CB 2.504 40.547 38.000 0.070 0.000 1.282 38 I HN -0.099 nan 8.210 nan 0.000 0.449 39 D N 0.641 121.075 120.400 0.056 0.000 2.539 39 D HA 0.113 4.762 4.640 0.015 0.000 0.232 39 D C -0.332 176.008 176.300 0.068 0.000 1.256 39 D CA 0.099 54.135 54.000 0.061 0.000 0.810 39 D CB 0.870 41.702 40.800 0.054 0.000 1.090 39 D HN 0.369 nan 8.370 nan 0.000 0.519 40 T N 0.393 114.984 114.554 0.062 0.000 2.881 40 T HA 0.533 4.892 4.350 0.015 0.000 0.291 40 T C -0.836 173.886 174.700 0.037 0.000 0.990 40 T CA -0.516 61.617 62.100 0.054 0.000 0.976 40 T CB 2.370 71.275 68.868 0.061 0.000 0.970 40 T HN -0.111 nan 8.240 nan 0.000 0.438 41 V N 3.275 123.205 119.914 0.027 0.000 2.656 41 V HA 0.547 4.676 4.120 0.015 0.000 0.307 41 V C -0.142 175.908 176.094 -0.074 0.000 1.051 41 V CA -1.027 61.275 62.300 0.002 0.000 0.893 41 V CB 2.158 34.020 31.823 0.065 0.000 0.999 41 V HN 0.732 nan 8.190 nan 0.000 0.426 42 K N 4.619 124.962 120.400 -0.096 0.000 2.213 42 K HA 0.607 4.936 4.320 0.015 0.000 0.270 42 K C -1.312 175.186 176.600 -0.170 0.000 1.002 42 K CA -0.552 55.644 56.287 -0.152 0.000 0.868 42 K CB 0.891 33.307 32.500 -0.140 0.000 1.093 42 K HN 0.470 nan 8.250 nan 0.000 0.454 43 I N 3.233 123.670 120.570 -0.222 0.000 2.474 43 I HA 0.407 4.586 4.170 0.015 0.000 0.294 43 I C 0.673 176.720 176.117 -0.117 0.000 1.005 43 I CA -0.478 60.693 61.300 -0.216 0.000 1.113 43 I CB 1.304 39.121 38.000 -0.306 0.000 1.289 43 I HN 0.844 nan 8.210 nan 0.000 0.436 44 G N 3.917 112.702 108.800 -0.025 0.000 3.016 44 G HA2 0.404 4.373 3.960 0.015 0.000 0.270 44 G HA3 0.404 4.373 3.960 0.015 0.000 0.270 44 G C 0.312 175.269 174.900 0.095 0.000 1.352 44 G CA -0.261 44.881 45.100 0.070 0.000 1.060 44 G HN 0.555 nan 8.290 nan 0.000 0.538 45 Y N 0.375 120.686 120.300 0.018 0.000 2.224 45 Y HA -0.089 4.472 4.550 0.018 0.000 0.289 45 Y C 0.098 175.939 175.900 -0.099 0.000 1.146 45 Y CA 1.270 59.262 58.100 -0.179 0.000 1.182 45 Y CB -0.640 37.663 38.460 -0.263 0.000 0.983 45 Y HN 0.327 nan 8.280 nan 0.000 0.524 46 P HA -0.243 nan 4.420 nan 0.000 0.214 46 P C 1.624 178.936 177.300 0.020 0.000 1.163 46 P CA 1.382 64.503 63.100 0.035 0.000 0.889 46 P CB -0.036 31.672 31.700 0.012 0.000 0.790 47 L N -0.912 120.318 121.223 0.012 0.000 2.044 47 L HA -0.077 4.272 4.340 0.015 0.000 0.205 47 L C 2.195 179.083 176.870 0.031 0.000 1.075 47 L CA 1.730 56.574 54.840 0.006 0.000 0.747 47 L CB -1.152 40.888 42.059 -0.031 0.000 0.903 47 L HN -0.205 nan 8.230 nan 0.000 0.435 48 V N -0.230 119.717 119.914 0.054 0.000 2.407 48 V HA -0.278 3.851 4.120 0.015 0.000 0.248 48 V C 2.512 178.634 176.094 0.048 0.000 1.055 48 V CA 1.899 64.245 62.300 0.076 0.000 1.049 48 V CB -0.478 31.432 31.823 0.144 0.000 0.662 48 V HN 0.422 nan 8.190 nan 0.000 0.455 49 L N -0.626 120.615 121.223 0.030 0.000 2.156 49 L HA -0.077 4.273 4.340 0.015 0.000 0.208 49 L C 2.466 179.331 176.870 -0.009 0.000 1.095 49 L CA 1.239 56.069 54.840 -0.017 0.000 0.770 49 L CB -0.460 41.562 42.059 -0.062 0.000 0.914 49 L HN 0.296 nan 8.230 nan 0.000 0.439 50 S N -0.808 114.894 115.700 0.004 0.000 2.425 50 S HA -0.036 4.443 4.470 0.015 0.000 0.225 50 S C 1.572 176.182 174.600 0.016 0.000 1.024 50 S CA 0.793 58.996 58.200 0.005 0.000 0.951 50 S CB 0.115 63.319 63.200 0.007 0.000 0.796 50 S HN 0.383 nan 8.310 nan 0.000 0.498 51 E N 0.098 120.316 120.200 0.029 0.000 2.514 51 E HA 0.339 4.698 4.350 0.015 0.000 0.215 51 E C 0.784 177.410 176.600 0.044 0.000 0.946 51 E CA 0.284 56.708 56.400 0.040 0.000 1.038 51 E CB 0.942 30.678 29.700 0.061 0.000 1.069 51 E HN 0.398 nan 8.360 nan 0.000 0.503 52 G N 1.751 110.575 108.800 0.041 0.000 2.650 52 G HA2 -0.190 3.779 3.960 0.015 0.000 0.686 52 G HA3 -0.190 3.779 3.960 0.015 0.000 0.686 52 G C 0.531 175.469 174.900 0.064 0.000 1.205 52 G CA -0.235 44.892 45.100 0.044 0.000 0.781 52 G HN -0.086 nan 8.290 nan 0.000 0.648 53 M N 0.485 120.127 119.600 0.070 0.000 2.446 53 M HA -0.035 4.454 4.480 0.015 0.000 0.263 53 M C 1.814 178.165 176.300 0.085 0.000 1.066 53 M CA 1.480 56.837 55.300 0.093 0.000 1.087 53 M CB -0.829 31.831 32.600 0.101 0.000 1.406 53 M HN 0.616 nan 8.290 nan 0.000 0.459 54 D N 0.488 120.932 120.400 0.073 0.000 2.311 54 D HA -0.121 4.528 4.640 0.015 0.000 0.212 54 D C 1.739 178.098 176.300 0.097 0.000 0.972 54 D CA 0.632 54.676 54.000 0.073 0.000 0.887 54 D CB -0.272 40.563 40.800 0.057 0.000 0.915 54 D HN 0.293 nan 8.370 nan 0.000 0.497 55 I N 0.536 121.174 120.570 0.113 0.000 2.454 55 I HA -0.180 3.999 4.170 0.015 0.000 0.254 55 I C 1.906 178.149 176.117 0.211 0.000 1.156 55 I CA 0.747 62.155 61.300 0.180 0.000 1.433 55 I CB -0.015 38.083 38.000 0.164 0.000 1.082 55 I HN -0.041 nan 8.210 nan 0.000 0.432 56 I N 0.220 120.855 120.570 0.108 0.000 2.142 56 I HA -0.293 3.886 4.170 0.015 0.000 0.240 56 I C 2.559 178.763 176.117 0.145 0.000 1.078 56 I CA 1.401 62.748 61.300 0.079 0.000 1.343 56 I CB -0.674 37.349 38.000 0.038 0.000 1.046 56 I HN 0.255 nan 8.210 nan 0.000 0.405 57 A N 0.115 123.005 122.820 0.116 0.000 1.972 57 A HA -0.257 4.072 4.320 0.015 0.000 0.219 57 A C 2.263 179.909 177.584 0.104 0.000 1.169 57 A CA 1.846 53.941 52.037 0.097 0.000 0.635 57 A CB -0.608 18.433 19.000 0.067 0.000 0.810 57 A HN 0.512 nan 8.150 nan 0.000 0.446 58 E N -1.261 119.018 120.200 0.133 0.000 2.077 58 E HA -0.177 4.182 4.350 0.015 0.000 0.193 58 E C 1.563 178.202 176.600 0.064 0.000 0.989 58 E CA 1.190 57.637 56.400 0.079 0.000 0.800 58 E CB -0.234 29.523 29.700 0.095 0.000 0.746 58 E HN 0.568 nan 8.360 nan 0.000 0.452 59 F N 1.011 120.984 119.950 0.038 0.000 2.113 59 F HA -0.059 4.478 4.527 0.015 0.000 0.297 59 F C 2.470 178.342 175.800 0.120 0.000 1.103 59 F CA 1.330 59.419 58.000 0.149 0.000 1.248 59 F CB -0.194 38.940 39.000 0.222 0.000 0.999 59 F HN -0.054 nan 8.300 nan 0.000 0.475 60 R N -0.041 120.615 120.500 0.260 0.000 2.096 60 R HA -0.180 4.169 4.340 0.015 0.000 0.235 60 R C 2.190 178.526 176.300 0.061 0.000 1.127 60 R CA 1.564 57.758 56.100 0.157 0.000 0.968 60 R CB -0.369 29.999 30.300 0.113 0.000 0.861 60 R HN 0.244 nan 8.270 nan 0.000 0.440 61 K N 0.849 121.249 120.400 0.000 0.000 2.076 61 K HA -0.053 4.276 4.320 0.015 0.000 0.204 61 K C 2.074 178.576 176.600 -0.163 0.000 1.051 61 K CA 0.880 57.131 56.287 -0.060 0.000 0.949 61 K CB 0.178 32.644 32.500 -0.056 0.000 0.726 61 K HN 0.035 nan 8.250 nan 0.000 0.443 62 R N -0.851 119.442 120.500 -0.345 0.000 2.148 62 R HA -0.045 4.304 4.340 0.015 0.000 0.223 62 R C 1.263 177.128 176.300 -0.726 0.000 1.088 62 R CA 1.224 56.923 56.100 -0.667 0.000 0.985 62 R CB 0.068 29.686 30.300 -1.136 0.000 0.880 62 R HN 0.250 nan 8.270 nan 0.000 0.451 63 F N -1.660 118.264 119.950 -0.043 0.000 2.767 63 F HA 0.322 4.861 4.527 0.020 0.000 0.323 63 F C 1.265 177.069 175.800 0.006 0.000 1.091 63 F CA 0.025 58.011 58.000 -0.023 0.000 1.192 63 F CB 0.947 39.936 39.000 -0.018 0.000 1.056 63 F HN 0.047 nan 8.300 nan 0.000 0.571 64 G N 1.814 110.694 108.800 0.134 0.000 2.249 64 G HA2 -0.332 3.637 3.960 0.015 0.000 0.273 64 G HA3 -0.332 3.637 3.960 0.015 0.000 0.273 64 G C 0.227 175.200 174.900 0.121 0.000 1.036 64 G CA 0.194 45.352 45.100 0.097 0.000 0.824 64 G HN 0.572 nan 8.290 nan 0.000 0.504 65 C N -1.420 117.987 119.300 0.179 0.000 2.335 65 C HA 0.906 5.375 4.460 0.015 0.000 0.363 65 C C 0.911 175.975 174.990 0.123 0.000 1.198 65 C CA -1.640 57.471 59.018 0.156 0.000 2.279 65 C CB 1.443 29.306 27.740 0.205 0.000 2.334 65 C HN 0.773 nan 8.230 nan 0.000 0.559 66 R N 1.533 122.086 120.500 0.087 0.000 2.441 66 R HA 0.574 4.923 4.340 0.015 0.000 0.284 66 R C -0.919 175.412 176.300 0.052 0.000 1.070 66 R CA -0.369 55.767 56.100 0.060 0.000 1.047 66 R CB 0.396 30.723 30.300 0.044 0.000 1.016 66 R HN 0.787 nan 8.270 nan 0.000 0.477 67 I N 6.365 126.952 120.570 0.028 0.000 2.406 67 I HA 0.319 4.498 4.170 0.015 0.000 0.290 67 I C -0.099 175.975 176.117 -0.071 0.000 0.999 67 I CA -0.789 60.497 61.300 -0.023 0.000 1.124 67 I CB 1.732 39.718 38.000 -0.024 0.000 1.289 67 I HN 0.646 nan 8.210 nan 0.000 0.441 68 I N 5.198 125.683 120.570 -0.141 0.000 2.339 68 I HA 0.393 4.572 4.170 0.015 0.000 0.290 68 I C 0.512 176.437 176.117 -0.321 0.000 0.994 68 I CA -0.681 60.490 61.300 -0.215 0.000 1.191 68 I CB 1.873 39.689 38.000 -0.307 0.000 1.343 68 I HN 0.603 nan 8.210 nan 0.000 0.458 69 A N 4.910 127.463 122.820 -0.446 0.000 2.343 69 A HA 0.484 4.813 4.320 0.015 0.000 0.305 69 A C 0.872 178.020 177.584 -0.726 0.000 1.308 69 A CA -0.349 51.177 52.037 -0.851 0.000 0.949 69 A CB -0.154 17.981 19.000 -1.443 0.000 1.148 69 A HN 0.932 nan 8.150 nan 0.000 0.545 70 G N 1.705 110.237 108.800 -0.446 0.000 3.401 70 G HA2 0.343 4.312 3.960 0.015 0.000 0.251 70 G HA3 0.343 4.312 3.960 0.015 0.000 0.251 70 G C 0.428 175.277 174.900 -0.085 0.000 0.960 70 G CA -0.190 44.768 45.100 -0.237 0.000 1.900 70 G HN 0.801 nan 8.290 nan 0.000 0.645 71 F N 0.318 120.034 119.950 -0.390 0.000 2.615 71 F HA 0.105 4.641 4.527 0.014 0.000 0.297 71 F C 1.399 177.094 175.800 -0.174 0.000 1.124 71 F CA -0.317 57.348 58.000 -0.558 0.000 1.451 71 F CB 0.146 38.753 39.000 -0.655 0.000 1.103 71 F HN 0.243 nan 8.300 nan 0.000 0.569 72 K N 1.220 121.641 120.400 0.035 0.000 3.419 72 K HA -0.170 4.159 4.320 0.015 0.000 0.272 72 K C -0.542 176.163 176.600 0.175 0.000 0.973 72 K CA -0.269 55.999 56.287 -0.031 0.000 0.749 72 K CB -1.859 30.573 32.500 -0.112 0.000 1.403 72 K HN 0.010 nan 8.250 nan 0.000 0.456 73 V N 0.473 120.491 119.914 0.174 0.000 2.584 73 V HA 0.087 4.216 4.120 0.015 0.000 0.303 73 V C 1.165 177.398 176.094 0.232 0.000 1.035 73 V CA 1.253 63.678 62.300 0.208 0.000 1.172 73 V CB 1.050 32.963 31.823 0.150 0.000 0.896 73 V HN 0.588 nan 8.190 nan 0.000 0.486 74 A N 3.713 126.657 122.820 0.208 0.000 3.106 74 A HA 0.403 4.732 4.320 0.015 0.000 0.227 74 A C -0.141 177.502 177.584 0.099 0.000 0.920 74 A CA -0.436 51.705 52.037 0.173 0.000 1.088 74 A CB 0.008 19.103 19.000 0.159 0.000 1.233 74 A HN 0.744 nan 8.150 nan 0.000 0.503 75 D N 0.112 120.564 120.400 0.086 0.000 2.616 75 D HA 0.529 5.178 4.640 0.015 0.000 0.260 75 D C 0.534 176.862 176.300 0.047 0.000 1.158 75 D CA -0.348 53.684 54.000 0.053 0.000 1.085 75 D CB 1.448 42.274 40.800 0.043 0.000 1.222 75 D HN 0.468 nan 8.370 nan 0.000 0.626 76 I N -1.946 118.643 120.570 0.031 0.000 3.004 76 I HA 0.207 4.386 4.170 0.015 0.000 0.287 76 I C -1.825 174.311 176.117 0.030 0.000 1.144 76 I CA -1.389 59.927 61.300 0.026 0.000 1.353 76 I CB 0.242 38.252 38.000 0.016 0.000 1.417 76 I HN 0.116 nan 8.210 nan 0.000 0.602 77 P HA -0.204 nan 4.420 nan 0.000 0.215 77 P C 1.145 178.462 177.300 0.029 0.000 1.163 77 P CA 1.939 65.057 63.100 0.030 0.000 0.894 77 P CB 0.054 31.769 31.700 0.025 0.000 0.791 78 E N -1.247 118.967 120.200 0.023 0.000 2.085 78 E HA -0.150 4.209 4.350 0.015 0.000 0.194 78 E C 1.901 178.515 176.600 0.023 0.000 0.994 78 E CA 1.694 58.107 56.400 0.021 0.000 0.801 78 E CB -0.867 28.842 29.700 0.016 0.000 0.743 78 E HN 0.279 nan 8.360 nan 0.000 0.453 79 T N 0.864 115.431 114.554 0.022 0.000 2.857 79 T HA -0.068 4.291 4.350 0.015 0.000 0.266 79 T C 1.562 176.280 174.700 0.031 0.000 1.048 79 T CA 0.995 63.107 62.100 0.021 0.000 1.139 79 T CB -0.198 68.679 68.868 0.016 0.000 0.874 79 T HN 0.066 nan 8.240 nan 0.000 0.455 80 N N 1.203 119.926 118.700 0.039 0.000 2.104 80 N HA -0.098 4.651 4.740 0.015 0.000 0.190 80 N C 1.814 177.345 175.510 0.035 0.000 1.024 80 N CA 1.043 54.121 53.050 0.046 0.000 0.853 80 N CB -0.309 38.211 38.487 0.054 0.000 1.008 80 N HN 0.582 nan 8.380 nan 0.000 0.424 81 E N 0.999 121.221 120.200 0.036 0.000 2.058 81 E HA -0.192 4.167 4.350 0.015 0.000 0.194 81 E C 1.437 178.056 176.600 0.031 0.000 0.997 81 E CA 1.208 57.632 56.400 0.040 0.000 0.801 81 E CB 0.077 29.802 29.700 0.041 0.000 0.746 81 E HN 0.296 nan 8.360 nan 0.000 0.450 82 K N 0.162 120.578 120.400 0.027 0.000 2.057 82 K HA -0.115 4.214 4.320 0.015 0.000 0.207 82 K C 2.267 178.878 176.600 0.018 0.000 1.049 82 K CA 1.426 57.727 56.287 0.024 0.000 0.931 82 K CB -0.140 32.372 32.500 0.020 0.000 0.714 82 K HN 0.244 nan 8.250 nan 0.000 0.440 83 I N 0.734 121.317 120.570 0.021 0.000 2.226 83 I HA -0.351 3.828 4.170 0.015 0.000 0.245 83 I C 2.418 178.514 176.117 -0.035 0.000 1.100 83 I CA 0.960 62.282 61.300 0.037 0.000 1.374 83 I CB -0.337 37.713 38.000 0.083 0.000 1.057 83 I HN 0.259 nan 8.210 nan 0.000 0.413 84 C N 0.159 119.395 119.300 -0.106 0.000 2.429 84 C HA -0.150 4.319 4.460 0.015 0.000 0.277 84 C C 2.968 177.756 174.990 -0.337 0.000 1.262 84 C CA 0.831 59.630 59.018 -0.365 0.000 1.733 84 C CB -1.134 26.474 27.740 -0.220 0.000 2.010 84 C HN 0.448 nan 8.230 nan 0.000 0.483 85 R N 1.004 121.478 120.500 -0.043 0.000 2.081 85 R HA -0.118 4.231 4.340 0.015 0.000 0.235 85 R C 2.238 178.569 176.300 0.051 0.000 1.131 85 R CA 1.730 57.875 56.100 0.074 0.000 0.960 85 R CB -0.395 29.954 30.300 0.081 0.000 0.856 85 R HN 0.486 nan 8.270 nan 0.000 0.436 86 A N -0.260 122.571 122.820 0.018 0.000 1.902 86 A HA -0.131 4.198 4.320 0.015 0.000 0.217 86 A C 2.146 179.755 177.584 0.042 0.000 1.181 86 A CA 2.010 54.071 52.037 0.041 0.000 0.623 86 A CB -0.815 18.213 19.000 0.046 0.000 0.818 86 A HN 0.449 nan 8.150 nan 0.000 0.443 87 T N -0.479 114.058 114.554 -0.027 0.000 2.777 87 T HA -0.061 4.298 4.350 0.015 0.000 0.266 87 T C 1.485 176.172 174.700 -0.022 0.000 1.040 87 T CA 1.453 63.520 62.100 -0.056 0.000 1.141 87 T CB -0.374 68.368 68.868 -0.210 0.000 0.868 87 T HN 0.384 nan 8.240 nan 0.000 0.444 88 F N 1.592 121.555 119.950 0.022 0.000 2.206 88 F HA 0.167 4.702 4.527 0.012 0.000 0.298 88 F C 2.261 178.070 175.800 0.016 0.000 1.090 88 F CA 0.198 58.201 58.000 0.006 0.000 1.323 88 F CB -0.560 38.444 39.000 0.007 0.000 1.028 88 F HN 0.065 nan 8.300 nan 0.000 0.492 89 K N -0.036 120.485 120.400 0.202 0.000 2.147 89 K HA -0.061 4.269 4.320 0.015 0.000 0.205 89 K C 2.011 178.671 176.600 0.100 0.000 1.049 89 K CA 1.073 57.435 56.287 0.125 0.000 0.936 89 K CB -0.343 32.213 32.500 0.093 0.000 0.722 89 K HN 0.188 nan 8.250 nan 0.000 0.446 90 A N 0.120 123.000 122.820 0.100 0.000 2.235 90 A HA 0.128 4.457 4.320 0.015 0.000 0.208 90 A C 1.363 178.997 177.584 0.084 0.000 1.172 90 A CA 1.071 53.159 52.037 0.085 0.000 0.786 90 A CB -0.230 18.822 19.000 0.086 0.000 0.804 90 A HN 0.444 nan 8.150 nan 0.000 0.479 91 G N -2.288 106.573 108.800 0.102 0.000 2.179 91 G HA2 0.130 4.100 3.960 0.015 0.000 0.220 91 G HA3 0.130 4.100 3.960 0.015 0.000 0.220 91 G C 0.448 175.406 174.900 0.097 0.000 0.990 91 G CA 0.083 45.237 45.100 0.090 0.000 0.646 91 G HN 1.564 nan 8.290 nan 0.000 0.517 92 A N 0.503 123.396 122.820 0.121 0.000 2.511 92 A HA 0.494 4.823 4.320 0.015 0.000 0.242 92 A C 1.176 178.866 177.584 0.177 0.000 1.069 92 A CA 0.968 53.068 52.037 0.106 0.000 0.763 92 A CB 0.237 19.250 19.000 0.022 0.000 1.001 92 A HN 0.275 nan 8.150 nan 0.000 0.498 93 D N 0.781 121.234 120.400 0.088 0.000 2.249 93 D HA 0.256 4.905 4.640 0.015 0.000 0.205 93 D C 0.713 177.066 176.300 0.090 0.000 0.962 93 D CA 1.680 55.708 54.000 0.047 0.000 0.860 93 D CB 0.299 41.117 40.800 0.029 0.000 0.955 93 D HN 0.708 nan 8.370 nan 0.000 0.505 94 A N 0.196 123.123 122.820 0.179 0.000 2.609 94 A HA 0.677 5.006 4.320 0.015 0.000 0.291 94 A C -1.603 176.094 177.584 0.188 0.000 1.096 94 A CA -0.592 51.614 52.037 0.281 0.000 0.684 94 A CB 1.934 21.136 19.000 0.337 0.000 1.282 94 A HN 0.075 nan 8.150 nan 0.000 0.412 95 I N 0.498 121.192 120.570 0.206 0.000 2.686 95 I HA 0.582 4.762 4.170 0.015 0.000 0.295 95 I C -1.527 174.606 176.117 0.026 0.000 1.114 95 I CA -1.061 60.203 61.300 -0.061 0.000 1.038 95 I CB 1.652 39.522 38.000 -0.216 0.000 1.238 95 I HN 0.621 nan 8.210 nan 0.000 0.420 96 I N 7.220 127.737 120.570 -0.089 0.000 2.331 96 I HA 0.406 4.585 4.170 0.015 0.000 0.292 96 I C -0.757 175.352 176.117 -0.013 0.000 0.998 96 I CA -0.643 60.644 61.300 -0.021 0.000 1.267 96 I CB 1.566 39.501 38.000 -0.109 0.000 1.386 96 I HN 0.192 nan 8.210 nan 0.000 0.476 97 V N 5.388 125.319 119.914 0.028 0.000 2.735 97 V HA 0.348 4.477 4.120 0.015 0.000 0.310 97 V C -0.033 176.098 176.094 0.062 0.000 1.061 97 V CA -0.871 61.460 62.300 0.052 0.000 0.913 97 V CB 1.870 33.740 31.823 0.078 0.000 1.005 97 V HN 0.558 nan 8.190 nan 0.000 0.428 98 H N 2.120 121.254 119.070 0.107 0.000 2.629 98 H HA 0.264 4.831 4.556 0.018 0.000 0.357 98 H C 0.984 176.392 175.328 0.134 0.000 1.121 98 H CA 0.866 56.991 56.048 0.128 0.000 1.406 98 H CB 1.913 31.756 29.762 0.136 0.000 1.456 98 H HN 0.846 nan 8.280 nan 0.000 0.579 99 G N 2.223 111.225 108.800 0.336 0.000 2.833 99 G HA2 -0.145 3.824 3.960 0.015 0.000 0.210 99 G HA3 -0.145 3.824 3.960 0.015 0.000 0.210 99 G C 1.370 176.400 174.900 0.216 0.000 1.139 99 G CA -0.231 45.005 45.100 0.227 0.000 0.771 99 G HN 0.526 nan 8.290 nan 0.000 0.535 100 F N 2.459 122.472 119.950 0.104 0.000 2.192 100 F HA 0.002 4.538 4.527 0.014 0.000 0.301 100 F C -0.053 175.750 175.800 0.006 0.000 1.079 100 F CA 1.069 59.087 58.000 0.029 0.000 1.303 100 F CB -0.430 38.543 39.000 -0.045 0.000 1.024 100 F HN 0.122 nan 8.300 nan 0.000 0.494 101 P HA 0.176 nan 4.420 nan 0.000 0.242 101 P C -0.020 177.286 177.300 0.009 0.000 1.197 101 P CA 1.155 64.297 63.100 0.070 0.000 0.765 101 P CB -0.150 31.607 31.700 0.095 0.000 0.936 102 G N -1.218 107.581 108.800 -0.002 0.000 2.541 102 G HA2 0.055 4.024 3.960 0.015 0.000 0.686 102 G HA3 0.055 4.024 3.960 0.015 0.000 0.686 102 G C 0.745 175.655 174.900 0.016 0.000 1.286 102 G CA -0.472 44.618 45.100 -0.016 0.000 0.894 102 G HN 0.092 nan 8.290 nan 0.000 0.575 103 A N -0.296 122.529 122.820 0.009 0.000 1.902 103 A HA 0.057 4.386 4.320 0.015 0.000 0.217 103 A C 2.173 179.770 177.584 0.023 0.000 1.181 103 A CA 2.680 54.729 52.037 0.020 0.000 0.623 103 A CB -0.626 18.382 19.000 0.014 0.000 0.818 103 A HN 1.446 nan 8.150 nan 0.000 0.443 104 D N -0.269 120.141 120.400 0.018 0.000 2.144 104 D HA -0.091 4.559 4.640 0.015 0.000 0.199 104 D C 1.809 178.127 176.300 0.030 0.000 0.984 104 D CA 1.614 55.626 54.000 0.021 0.000 0.834 104 D CB -0.925 39.883 40.800 0.014 0.000 0.955 104 D HN 0.291 nan 8.370 nan 0.000 0.465 105 S N -0.397 115.324 115.700 0.035 0.000 2.402 105 S HA -0.053 4.426 4.470 0.015 0.000 0.229 105 S C 2.165 176.799 174.600 0.056 0.000 1.021 105 S CA 0.691 58.920 58.200 0.047 0.000 0.974 105 S CB -0.141 63.093 63.200 0.057 0.000 0.800 105 S HN 0.194 nan 8.310 nan 0.000 0.484 106 V N 1.514 121.461 119.914 0.055 0.000 2.323 106 V HA -0.074 4.055 4.120 0.015 0.000 0.244 106 V C 2.430 178.551 176.094 0.045 0.000 1.041 106 V CA 1.556 63.889 62.300 0.055 0.000 1.025 106 V CB -0.532 31.322 31.823 0.052 0.000 0.656 106 V HN 0.361 nan 8.190 nan 0.000 0.451 107 R N 0.316 120.838 120.500 0.038 0.000 2.105 107 R HA -0.176 4.173 4.340 0.015 0.000 0.239 107 R C 2.276 178.600 176.300 0.040 0.000 1.135 107 R CA 1.571 57.691 56.100 0.034 0.000 0.967 107 R CB -0.424 29.892 30.300 0.027 0.000 0.861 107 R HN 0.498 nan 8.270 nan 0.000 0.442 108 A N 0.202 123.047 122.820 0.043 0.000 1.940 108 A HA -0.206 4.123 4.320 0.015 0.000 0.219 108 A C 2.405 180.026 177.584 0.063 0.000 1.176 108 A CA 1.702 53.767 52.037 0.047 0.000 0.631 108 A CB -0.808 18.218 19.000 0.044 0.000 0.814 108 A HN 0.590 nan 8.150 nan 0.000 0.446 109 C N -0.918 118.423 119.300 0.068 0.000 2.466 109 C HA 0.041 4.510 4.460 0.015 0.000 0.278 109 C C 2.594 177.655 174.990 0.118 0.000 1.288 109 C CA 0.751 59.825 59.018 0.093 0.000 1.722 109 C CB -1.475 26.314 27.740 0.082 0.000 2.017 109 C HN 0.625 nan 8.230 nan 0.000 0.488 110 L N 1.425 122.694 121.223 0.075 0.000 2.079 110 L HA -0.172 4.177 4.340 0.015 0.000 0.210 110 L C 2.376 179.279 176.870 0.054 0.000 1.081 110 L CA 1.374 56.247 54.840 0.054 0.000 0.752 110 L CB -0.810 41.264 42.059 0.025 0.000 0.896 110 L HN 0.428 nan 8.230 nan 0.000 0.433 111 N N -0.076 118.657 118.700 0.056 0.000 2.069 111 N HA -0.155 4.594 4.740 0.015 0.000 0.191 111 N C 1.874 177.423 175.510 0.066 0.000 1.031 111 N CA 1.405 54.484 53.050 0.049 0.000 0.852 111 N CB -0.570 37.944 38.487 0.045 0.000 1.018 111 N HN 0.128 nan 8.380 nan 0.000 0.423 112 V N 1.470 121.452 119.914 0.114 0.000 2.358 112 V HA -0.142 3.987 4.120 0.015 0.000 0.246 112 V C 2.421 178.614 176.094 0.164 0.000 1.047 112 V CA 1.675 64.077 62.300 0.169 0.000 1.035 112 V CB -1.017 30.952 31.823 0.242 0.000 0.658 112 V HN 0.291 nan 8.190 nan 0.000 0.452 113 A N 0.091 123.017 122.820 0.177 0.000 1.933 113 A HA -0.267 4.062 4.320 0.015 0.000 0.218 113 A C 2.212 179.721 177.584 -0.125 0.000 1.175 113 A CA 2.094 54.091 52.037 -0.067 0.000 0.628 113 A CB -0.459 18.553 19.000 0.021 0.000 0.814 113 A HN 0.605 nan 8.150 nan 0.000 0.444 114 E N 0.154 120.328 120.200 -0.042 0.000 2.031 114 E HA -0.232 4.127 4.350 0.015 0.000 0.193 114 E C 2.009 178.579 176.600 -0.050 0.000 0.994 114 E CA 1.657 58.029 56.400 -0.047 0.000 0.800 114 E CB -0.299 29.390 29.700 -0.019 0.000 0.752 114 E HN 0.696 nan 8.360 nan 0.000 0.447 115 E N -0.318 119.868 120.200 -0.022 0.000 2.085 115 E HA -0.226 4.133 4.350 0.015 0.000 0.194 115 E C 1.717 178.295 176.600 -0.037 0.000 0.994 115 E CA 1.651 58.043 56.400 -0.014 0.000 0.801 115 E CB -0.105 29.605 29.700 0.018 0.000 0.743 115 E HN 0.389 nan 8.360 nan 0.000 0.453 116 M N -0.756 118.801 119.600 -0.071 0.000 2.495 116 M HA 0.183 4.673 4.480 0.015 0.000 0.237 116 M C 0.929 177.118 176.300 -0.184 0.000 1.131 116 M CA 0.589 55.821 55.300 -0.113 0.000 1.032 116 M CB 1.059 33.593 32.600 -0.109 0.000 1.513 116 M HN 0.289 nan 8.290 nan 0.000 0.488 117 G N 2.246 110.936 108.800 -0.183 0.000 2.272 117 G HA2 -0.207 3.762 3.960 0.015 0.000 0.280 117 G HA3 -0.207 3.762 3.960 0.015 0.000 0.280 117 G C -0.101 174.646 174.900 -0.256 0.000 1.067 117 G CA -0.029 44.965 45.100 -0.177 0.000 0.902 117 G HN 0.339 nan 8.290 nan 0.000 0.500 118 R N -0.765 119.489 120.500 -0.409 0.000 3.084 118 R HA 0.789 5.138 4.340 0.015 0.000 0.234 118 R C -0.137 175.972 176.300 -0.319 0.000 1.433 118 R CA -0.850 54.942 56.100 -0.513 0.000 1.053 118 R CB 0.602 30.142 30.300 -1.266 0.000 1.449 118 R HN 0.281 nan 8.270 nan 0.000 0.505 119 E N 0.471 120.564 120.200 -0.178 0.000 2.256 119 E HA 0.442 4.801 4.350 0.015 0.000 0.267 119 E C -0.957 175.728 176.600 0.141 0.000 0.892 119 E CA -0.904 55.475 56.400 -0.034 0.000 0.775 119 E CB 2.826 32.512 29.700 -0.023 0.000 1.207 119 E HN 0.098 nan 8.360 nan 0.000 0.420 120 V N 2.856 122.804 119.914 0.056 0.000 2.495 120 V HA 0.409 4.538 4.120 0.015 0.000 0.298 120 V C -0.843 175.240 176.094 -0.018 0.000 1.031 120 V CA -0.620 61.747 62.300 0.113 0.000 0.871 120 V CB 0.930 32.791 31.823 0.064 0.000 0.988 120 V HN 0.475 nan 8.190 nan 0.000 0.432 121 F N 4.579 124.506 119.950 -0.039 0.000 2.444 121 F HA 0.570 5.104 4.527 0.011 0.000 0.342 121 F C -0.151 175.589 175.800 -0.101 0.000 1.121 121 F CA -0.667 57.288 58.000 -0.075 0.000 0.997 121 F CB 1.767 40.757 39.000 -0.018 0.000 1.130 121 F HN 0.292 nan 8.300 nan 0.000 0.454 122 L N 5.546 126.728 121.223 -0.067 0.000 2.265 122 L HA 0.465 4.814 4.340 0.015 0.000 0.288 122 L C -0.927 176.007 176.870 0.106 0.000 1.058 122 L CA -0.623 54.208 54.840 -0.015 0.000 0.809 122 L CB 0.737 42.727 42.059 -0.115 0.000 1.179 122 L HN 0.516 nan 8.230 nan 0.000 0.429 123 L N 5.100 126.380 121.223 0.095 0.000 2.325 123 L HA 0.292 4.641 4.340 0.015 0.000 0.284 123 L C 1.281 178.251 176.870 0.166 0.000 1.089 123 L CA 0.782 55.675 54.840 0.088 0.000 0.836 123 L CB 0.683 42.696 42.059 -0.077 0.000 1.184 123 L HN 0.911 nan 8.230 nan 0.000 0.444 124 T N 0.967 115.636 114.554 0.192 0.000 3.035 124 T HA 0.163 4.522 4.350 0.015 0.000 0.259 124 T C 0.546 175.352 174.700 0.178 0.000 1.078 124 T CA 0.476 62.696 62.100 0.199 0.000 1.132 124 T CB 0.058 69.038 68.868 0.188 0.000 0.900 124 T HN 0.626 nan 8.240 nan 0.000 0.480 125 E N -0.554 119.737 120.200 0.152 0.000 2.380 125 E HA 0.507 4.866 4.350 0.015 0.000 0.281 125 E C -1.743 174.932 176.600 0.125 0.000 0.999 125 E CA -0.788 55.693 56.400 0.135 0.000 0.800 125 E CB 1.739 31.493 29.700 0.090 0.000 1.228 125 E HN 0.230 nan 8.360 nan 0.000 0.436 126 M N 1.384 121.068 119.600 0.140 0.000 2.705 126 M HA 0.318 4.807 4.480 0.015 0.000 0.311 126 M C 0.665 177.028 176.300 0.106 0.000 1.214 126 M CA -0.547 54.859 55.300 0.177 0.000 0.920 126 M CB 1.945 34.756 32.600 0.352 0.000 1.687 126 M HN 0.640 nan 8.290 nan 0.000 0.481 127 S N -1.761 114.023 115.700 0.139 0.000 2.523 127 S HA 0.089 4.568 4.470 0.015 0.000 0.217 127 S C 0.487 175.112 174.600 0.043 0.000 0.996 127 S CA -0.505 57.730 58.200 0.057 0.000 0.921 127 S CB -0.391 62.841 63.200 0.054 0.000 0.829 127 S HN 0.779 nan 8.310 nan 0.000 0.495 128 H N 1.471 120.551 119.070 0.016 0.000 2.852 128 H HA 0.299 4.860 4.556 0.007 0.000 0.362 128 H C -2.143 173.187 175.328 0.004 0.000 1.122 128 H CA -1.174 54.881 56.048 0.012 0.000 1.419 128 H CB -0.563 29.209 29.762 0.018 0.000 1.401 128 H HN -0.063 nan 8.280 nan 0.000 0.609 129 P HA -0.163 nan 4.420 nan 0.000 0.217 129 P C 1.758 178.935 177.300 -0.204 0.000 1.162 129 P CA 2.522 65.559 63.100 -0.105 0.000 0.901 129 P CB -0.451 31.236 31.700 -0.022 0.000 0.793 130 G N -0.515 108.173 108.800 -0.187 0.000 2.527 130 G HA2 -0.212 3.757 3.960 0.015 0.000 0.219 130 G HA3 -0.212 3.757 3.960 0.015 0.000 0.219 130 G C 1.539 176.255 174.900 -0.307 0.000 1.117 130 G CA 0.716 45.719 45.100 -0.162 0.000 0.759 130 G HN 0.376 nan 8.290 nan 0.000 0.556 131 A N 1.342 123.772 122.820 -0.651 0.000 2.070 131 A HA -0.006 4.323 4.320 0.015 0.000 0.220 131 A C 2.139 179.604 177.584 -0.199 0.000 1.159 131 A CA 2.001 53.788 52.037 -0.416 0.000 0.656 131 A CB -0.256 18.485 19.000 -0.432 0.000 0.800 131 A HN 0.541 nan 8.150 nan 0.000 0.453 132 E N -0.140 119.941 120.200 -0.199 0.000 2.347 132 E HA -0.098 4.261 4.350 0.015 0.000 0.196 132 E C 1.649 178.132 176.600 -0.195 0.000 1.008 132 E CA 1.250 57.561 56.400 -0.150 0.000 0.852 132 E CB -0.617 29.005 29.700 -0.130 0.000 0.783 132 E HN 0.628 nan 8.360 nan 0.000 0.505 133 M N -0.830 118.598 119.600 -0.286 0.000 2.067 133 M HA -0.017 4.472 4.480 0.015 0.000 0.260 133 M C 1.018 176.850 176.300 -0.780 0.000 1.069 133 M CA 1.928 56.876 55.300 -0.587 0.000 1.117 133 M CB -0.139 32.031 32.600 -0.716 0.000 1.334 133 M HN 0.210 nan 8.290 nan 0.000 0.407 134 F N -2.348 117.581 119.950 -0.036 0.000 2.671 134 F HA 0.241 4.776 4.527 0.013 0.000 0.303 134 F C 1.786 177.632 175.800 0.077 0.000 0.935 134 F CA -0.344 57.674 58.000 0.029 0.000 1.136 134 F CB -0.017 38.957 39.000 -0.043 0.000 0.929 134 F HN -0.124 nan 8.300 nan 0.000 0.659 135 I N 0.723 121.371 120.570 0.130 0.000 2.179 135 I HA -0.296 3.883 4.170 0.015 0.000 0.242 135 I C 2.599 178.800 176.117 0.141 0.000 1.088 135 I CA 1.661 63.038 61.300 0.130 0.000 1.357 135 I CB -0.395 37.639 38.000 0.058 0.000 1.051 135 I HN 0.255 nan 8.210 nan 0.000 0.409 136 Q N 1.038 120.874 119.800 0.061 0.000 2.096 136 Q HA -0.201 4.148 4.340 0.015 0.000 0.204 136 Q C 2.167 178.207 176.000 0.066 0.000 0.982 136 Q CA 2.015 57.842 55.803 0.041 0.000 0.850 136 Q CB -0.321 28.410 28.738 -0.011 0.000 0.901 136 Q HN 0.564 nan 8.270 nan 0.000 0.422 137 G N -0.558 108.293 108.800 0.086 0.000 2.509 137 G HA2 -0.072 3.898 3.960 0.015 0.000 0.218 137 G HA3 -0.072 3.898 3.960 0.015 0.000 0.218 137 G C 1.131 176.102 174.900 0.119 0.000 1.124 137 G CA 0.641 45.796 45.100 0.091 0.000 0.776 137 G HN 0.456 nan 8.290 nan 0.000 0.547 138 A N 0.089 123.018 122.820 0.183 0.000 2.303 138 A HA 0.701 5.030 4.320 0.015 0.000 0.217 138 A C 2.459 180.129 177.584 0.144 0.000 1.205 138 A CA 1.193 53.332 52.037 0.170 0.000 0.875 138 A CB -0.116 19.046 19.000 0.269 0.000 0.910 138 A HN 0.467 nan 8.150 nan 0.000 0.501 139 A N 1.085 123.987 122.820 0.137 0.000 1.873 139 A HA -0.257 4.072 4.320 0.015 0.000 0.218 139 A C 1.723 179.354 177.584 0.079 0.000 1.193 139 A CA 2.189 54.294 52.037 0.114 0.000 0.629 139 A CB -0.628 18.423 19.000 0.085 0.000 0.826 139 A HN 0.411 nan 8.150 nan 0.000 0.447 140 D N -0.554 119.875 120.400 0.049 0.000 2.104 140 D HA -0.126 4.523 4.640 0.015 0.000 0.194 140 D C 1.979 178.299 176.300 0.032 0.000 0.994 140 D CA 1.488 55.503 54.000 0.025 0.000 0.830 140 D CB -0.429 40.377 40.800 0.010 0.000 0.959 140 D HN 0.661 nan 8.370 nan 0.000 0.452 141 E N -0.064 120.159 120.200 0.039 0.000 2.110 141 E HA -0.105 4.254 4.350 0.015 0.000 0.193 141 E C 2.321 178.951 176.600 0.050 0.000 0.988 141 E CA 0.379 56.798 56.400 0.032 0.000 0.804 141 E CB -0.008 29.703 29.700 0.017 0.000 0.745 141 E HN 0.320 nan 8.360 nan 0.000 0.458 142 I N 0.892 121.508 120.570 0.077 0.000 2.252 142 I HA -0.252 3.927 4.170 0.015 0.000 0.245 142 I C 2.530 178.729 176.117 0.138 0.000 1.102 142 I CA 0.849 62.215 61.300 0.110 0.000 1.385 142 I CB -0.251 37.845 38.000 0.159 0.000 1.064 142 I HN 0.077 nan 8.210 nan 0.000 0.414 143 A N 0.763 123.656 122.820 0.121 0.000 1.877 143 A HA -0.203 4.126 4.320 0.015 0.000 0.216 143 A C 2.397 180.034 177.584 0.089 0.000 1.186 143 A CA 1.438 53.544 52.037 0.115 0.000 0.620 143 A CB -0.563 18.436 19.000 -0.002 0.000 0.822 143 A HN 0.291 nan 8.150 nan 0.000 0.443 144 R N -1.302 119.227 120.500 0.049 0.000 2.096 144 R HA -0.114 4.235 4.340 0.015 0.000 0.235 144 R C 2.334 178.673 176.300 0.064 0.000 1.127 144 R CA 1.585 57.708 56.100 0.038 0.000 0.968 144 R CB -0.403 29.909 30.300 0.020 0.000 0.861 144 R HN 0.735 nan 8.270 nan 0.000 0.440 145 M N 0.013 119.657 119.600 0.074 0.000 2.117 145 M HA -0.104 4.385 4.480 0.015 0.000 0.262 145 M C 2.036 178.396 176.300 0.101 0.000 1.065 145 M CA 2.171 57.514 55.300 0.071 0.000 1.114 145 M CB -0.346 32.290 32.600 0.061 0.000 1.361 145 M HN 0.204 nan 8.290 nan 0.000 0.408 146 G N -0.147 108.752 108.800 0.165 0.000 2.446 146 G HA2 -0.187 3.782 3.960 0.015 0.000 0.217 146 G HA3 -0.187 3.782 3.960 0.015 0.000 0.217 146 G C 1.323 176.359 174.900 0.226 0.000 1.168 146 G CA 1.160 46.388 45.100 0.213 0.000 0.771 146 G HN 0.412 nan 8.290 nan 0.000 0.551 147 V N 1.533 121.585 119.914 0.231 0.000 2.332 147 V HA -0.160 3.969 4.120 0.015 0.000 0.248 147 V C 2.472 178.622 176.094 0.094 0.000 1.055 147 V CA 2.154 64.549 62.300 0.158 0.000 1.038 147 V CB -0.439 31.424 31.823 0.068 0.000 0.651 147 V HN 0.280 nan 8.190 nan 0.000 0.450 148 D N -0.094 120.349 120.400 0.072 0.000 2.264 148 D HA -0.060 4.589 4.640 0.015 0.000 0.208 148 D C 1.744 178.070 176.300 0.043 0.000 0.966 148 D CA 1.004 55.033 54.000 0.047 0.000 0.864 148 D CB -0.027 40.795 40.800 0.037 0.000 0.933 148 D HN 0.371 nan 8.370 nan 0.000 0.499 149 L N -0.823 120.431 121.223 0.052 0.000 2.607 149 L HA 0.225 4.575 4.340 0.015 0.000 0.228 149 L C 1.323 178.211 176.870 0.030 0.000 1.123 149 L CA 0.155 55.017 54.840 0.036 0.000 0.890 149 L CB 0.240 42.319 42.059 0.033 0.000 1.103 149 L HN 0.074 nan 8.230 nan 0.000 0.468 150 G N 0.270 109.096 108.800 0.044 0.000 2.143 150 G HA2 -0.253 3.716 3.960 0.015 0.000 0.249 150 G HA3 -0.253 3.716 3.960 0.015 0.000 0.249 150 G C 0.294 175.205 174.900 0.019 0.000 0.981 150 G CA 0.068 45.188 45.100 0.034 0.000 0.665 150 G HN 0.100 nan 8.290 nan 0.000 0.528 151 V N 0.999 120.921 119.914 0.014 0.000 2.599 151 V HA 0.199 4.328 4.120 0.015 0.000 0.300 151 V C 1.474 177.530 176.094 -0.064 0.000 1.034 151 V CA 0.707 62.944 62.300 -0.105 0.000 1.115 151 V CB 1.383 33.061 31.823 -0.241 0.000 0.934 151 V HN 0.263 nan 8.190 nan 0.000 0.485 152 K N 2.404 122.720 120.400 -0.139 0.000 2.348 152 K HA 0.224 4.553 4.320 0.015 0.000 0.194 152 K C 0.213 176.783 176.600 -0.050 0.000 1.052 152 K CA 0.266 56.543 56.287 -0.016 0.000 1.004 152 K CB 0.291 32.762 32.500 -0.047 0.000 0.873 152 K HN 0.599 nan 8.250 nan 0.000 0.523 153 N N 0.613 119.060 118.700 -0.421 0.000 2.362 153 N HA 0.277 5.026 4.740 0.015 0.000 0.298 153 N C -0.998 174.127 175.510 -0.642 0.000 1.048 153 N CA -0.328 52.394 53.050 -0.547 0.000 0.858 153 N CB 1.352 38.996 38.487 -1.403 0.000 1.218 153 N HN -0.133 nan 8.380 nan 0.000 0.488 154 Y N -0.544 119.762 120.300 0.010 0.000 2.581 154 Y HA 0.498 5.052 4.550 0.007 0.000 0.345 154 Y C -0.168 175.875 175.900 0.238 0.000 1.036 154 Y CA -0.953 57.225 58.100 0.130 0.000 1.042 154 Y CB 1.780 40.277 38.460 0.062 0.000 1.289 154 Y HN 0.083 nan 8.280 nan 0.000 0.471 155 V N 1.745 121.859 119.914 0.334 0.000 2.444 155 V HA 0.871 5.000 4.120 0.015 0.000 0.294 155 V C -0.013 176.174 176.094 0.156 0.000 1.022 155 V CA -0.558 61.867 62.300 0.207 0.000 0.850 155 V CB 1.349 33.249 31.823 0.129 0.000 0.992 155 V HN 0.937 nan 8.190 nan 0.000 0.426 156 G N 4.836 113.699 108.800 0.106 0.000 2.605 156 G HA2 0.808 4.777 3.960 0.015 0.000 0.296 156 G HA3 0.808 4.777 3.960 0.015 0.000 0.296 156 G C -3.110 171.819 174.900 0.049 0.000 1.304 156 G CA -1.611 43.534 45.100 0.075 0.000 0.941 156 G HN 0.500 nan 8.290 nan 0.000 0.475 157 P HA 0.183 nan 4.420 nan 0.000 0.274 157 P C 0.217 177.528 177.300 0.017 0.000 1.256 157 P CA -0.045 63.072 63.100 0.029 0.000 0.795 157 P CB 2.162 33.877 31.700 0.024 0.000 1.038 158 S N -1.064 114.646 115.700 0.017 0.000 2.589 158 S HA -0.013 4.467 4.470 0.015 0.000 0.235 158 S C 1.664 176.271 174.600 0.011 0.000 1.051 158 S CA 0.757 58.967 58.200 0.017 0.000 0.978 158 S CB -0.920 62.291 63.200 0.019 0.000 0.929 158 S HN 0.643 nan 8.310 nan 0.000 0.523 159 T N 0.854 115.412 114.554 0.007 0.000 2.699 159 T HA -0.017 4.342 4.350 0.015 0.000 0.268 159 T C 0.868 175.565 174.700 -0.004 0.000 1.036 159 T CA 0.885 62.986 62.100 0.002 0.000 1.147 159 T CB -0.371 68.497 68.868 0.000 0.000 0.862 159 T HN 0.282 nan 8.240 nan 0.000 0.446 160 R N 2.066 122.557 120.500 -0.014 0.000 2.310 160 R HA 0.299 4.648 4.340 0.015 0.000 0.316 160 R C -1.904 174.369 176.300 -0.045 0.000 1.004 160 R CA -2.210 53.874 56.100 -0.026 0.000 0.900 160 R CB 1.698 31.977 30.300 -0.034 0.000 1.152 160 R HN 0.252 nan 8.270 nan 0.000 0.513 161 P HA -0.272 nan 4.420 nan 0.000 0.216 161 P C 0.858 178.033 177.300 -0.209 0.000 1.150 161 P CA 1.445 64.514 63.100 -0.053 0.000 0.843 161 P CB 0.354 32.085 31.700 0.053 0.000 0.787 162 E N 1.046 121.154 120.200 -0.152 0.000 2.265 162 E HA -0.177 4.182 4.350 0.015 0.000 0.196 162 E C 1.898 178.372 176.600 -0.211 0.000 0.996 162 E CA 0.912 57.196 56.400 -0.193 0.000 0.832 162 E CB -0.678 28.960 29.700 -0.103 0.000 0.756 162 E HN 0.315 nan 8.360 nan 0.000 0.491 163 R N -0.202 120.200 120.500 -0.163 0.000 2.119 163 R HA 0.068 4.417 4.340 0.015 0.000 0.222 163 R C 2.416 178.613 176.300 -0.172 0.000 1.088 163 R CA 0.663 56.684 56.100 -0.131 0.000 0.984 163 R CB -0.250 30.004 30.300 -0.076 0.000 0.884 163 R HN 0.104 nan 8.270 nan 0.000 0.447 164 L N 0.573 121.663 121.223 -0.222 0.000 2.093 164 L HA -0.067 4.282 4.340 0.015 0.000 0.208 164 L C 2.317 178.936 176.870 -0.419 0.000 1.085 164 L CA 1.586 56.289 54.840 -0.229 0.000 0.755 164 L CB -0.469 41.503 42.059 -0.144 0.000 0.904 164 L HN 0.024 nan 8.230 nan 0.000 0.435 165 S N -0.909 114.323 115.700 -0.780 0.000 2.383 165 S HA -0.217 4.262 4.470 0.015 0.000 0.227 165 S C 2.260 176.652 174.600 -0.347 0.000 1.026 165 S CA 1.221 58.874 58.200 -0.911 0.000 0.981 165 S CB -0.254 62.337 63.200 -1.014 0.000 0.818 165 S HN 0.461 nan 8.310 nan 0.000 0.472 166 R N 1.310 121.655 120.500 -0.259 0.000 2.081 166 R HA 0.131 4.480 4.340 0.015 0.000 0.235 166 R C 2.265 178.492 176.300 -0.122 0.000 1.131 166 R CA 1.635 57.647 56.100 -0.147 0.000 0.960 166 R CB -1.168 29.064 30.300 -0.115 0.000 0.856 166 R HN 0.513 nan 8.270 nan 0.000 0.436 167 L N 0.186 121.330 121.223 -0.131 0.000 2.017 167 L HA -0.160 4.189 4.340 0.015 0.000 0.208 167 L C 2.433 179.221 176.870 -0.136 0.000 1.073 167 L CA 1.856 56.624 54.840 -0.119 0.000 0.745 167 L CB -0.357 41.646 42.059 -0.094 0.000 0.894 167 L HN 0.220 nan 8.230 nan 0.000 0.432 168 R N 0.534 120.970 120.500 -0.107 0.000 2.105 168 R HA -0.260 4.089 4.340 0.015 0.000 0.239 168 R C 1.991 178.260 176.300 -0.051 0.000 1.135 168 R CA 1.952 58.020 56.100 -0.052 0.000 0.967 168 R CB -0.464 29.876 30.300 0.067 0.000 0.861 168 R HN 0.363 nan 8.270 nan 0.000 0.442 169 E N 0.090 120.256 120.200 -0.057 0.000 2.077 169 E HA -0.103 4.256 4.350 0.015 0.000 0.193 169 E C 1.835 178.402 176.600 -0.056 0.000 0.989 169 E CA 1.776 58.151 56.400 -0.041 0.000 0.800 169 E CB -0.230 29.444 29.700 -0.044 0.000 0.746 169 E HN 0.514 nan 8.360 nan 0.000 0.452 170 I N 0.841 121.361 120.570 -0.084 0.000 2.233 170 I HA -0.180 3.999 4.170 0.015 0.000 0.243 170 I C 2.361 178.402 176.117 -0.125 0.000 1.093 170 I CA 1.203 62.448 61.300 -0.091 0.000 1.380 170 I CB -0.371 37.571 38.000 -0.096 0.000 1.067 170 I HN 0.253 nan 8.210 nan 0.000 0.413 171 I N -1.056 119.387 120.570 -0.211 0.000 3.251 171 I HA 0.324 4.503 4.170 0.015 0.000 0.277 171 I C 1.034 177.074 176.117 -0.128 0.000 1.268 171 I CA 0.365 61.494 61.300 -0.285 0.000 1.449 171 I CB -0.821 36.782 38.000 -0.662 0.000 1.083 171 I HN 0.242 nan 8.210 nan 0.000 0.464 172 G N 1.717 110.471 108.800 -0.077 0.000 2.781 172 G HA2 -0.204 3.765 3.960 0.015 0.000 0.683 172 G HA3 -0.204 3.765 3.960 0.015 0.000 0.683 172 G C 0.029 174.927 174.900 -0.002 0.000 1.390 172 G CA -0.049 45.036 45.100 -0.024 0.000 0.850 172 G HN 0.289 nan 8.290 nan 0.000 0.557 173 Q N -0.251 119.560 119.800 0.018 0.000 2.378 173 Q HA 0.002 4.351 4.340 0.015 0.000 0.205 173 Q C 1.826 177.855 176.000 0.048 0.000 0.954 173 Q CA 1.675 57.498 55.803 0.033 0.000 0.901 173 Q CB 0.005 28.761 28.738 0.030 0.000 0.981 173 Q HN 0.671 nan 8.270 nan 0.000 0.483 174 D N 0.469 120.898 120.400 0.047 0.000 2.194 174 D HA -0.003 4.646 4.640 0.015 0.000 0.204 174 D C 0.393 176.753 176.300 0.100 0.000 0.964 174 D CA 0.342 54.380 54.000 0.064 0.000 0.846 174 D CB 0.107 40.936 40.800 0.048 0.000 0.962 174 D HN -0.035 nan 8.370 nan 0.000 0.490 175 S N 0.222 115.985 115.700 0.105 0.000 2.584 175 S HA 0.116 4.595 4.470 0.015 0.000 0.270 175 S C -0.089 174.651 174.600 0.234 0.000 1.346 175 S CA -0.458 57.851 58.200 0.182 0.000 1.018 175 S CB 0.526 63.823 63.200 0.161 0.000 0.899 175 S HN 0.085 nan 8.310 nan 0.000 0.542 176 F N 2.463 122.477 119.950 0.107 0.000 2.410 176 F HA 0.613 5.165 4.527 0.042 0.000 0.349 176 F C -0.676 175.228 175.800 0.173 0.000 1.117 176 F CA -1.102 56.952 58.000 0.089 0.000 1.104 176 F CB 0.729 39.733 39.000 0.007 0.000 1.122 176 F HN 0.330 nan 8.300 nan 0.000 0.483 177 L N 8.707 129.727 121.223 -0.339 0.000 2.381 177 L HA 0.648 4.997 4.340 0.015 0.000 0.274 177 L C -1.187 175.502 176.870 -0.301 0.000 0.988 177 L CA -0.700 54.046 54.840 -0.156 0.000 0.824 177 L CB 1.485 43.520 42.059 -0.040 0.000 1.263 177 L HN 0.574 nan 8.230 nan 0.000 0.410 178 I N 0.887 121.407 120.570 -0.083 0.000 2.646 178 I HA 0.871 5.050 4.170 0.015 0.000 0.299 178 I C -0.798 175.319 176.117 -0.000 0.000 1.036 178 I CA -0.413 60.843 61.300 -0.073 0.000 1.074 178 I CB 2.336 40.328 38.000 -0.013 0.000 1.258 178 I HN 0.550 nan 8.210 nan 0.000 0.430 179 S N 5.080 120.774 115.700 -0.010 0.000 2.540 179 S HA 0.603 5.083 4.470 0.015 0.000 0.275 179 S C -2.660 171.941 174.600 0.002 0.000 1.123 179 S CA -0.960 57.246 58.200 0.009 0.000 0.907 179 S CB 2.187 65.398 63.200 0.019 0.000 1.081 179 S HN 0.614 nan 8.310 nan 0.000 0.476 191 E N 0.401 120.609 120.200 0.013 0.000 2.299 191 E HA 0.047 4.407 4.350 0.015 0.000 0.193 191 E C 2.178 178.813 176.600 0.059 0.000 0.998 191 E CA 1.269 57.684 56.400 0.024 0.000 0.851 191 E CB 0.066 29.804 29.700 0.063 0.000 0.795 191 E HN 0.351 nan 8.360 nan 0.000 0.492 192 T N 1.536 116.132 114.554 0.070 0.000 2.699 192 T HA -0.161 4.199 4.350 0.015 0.000 0.268 192 T C 1.657 176.401 174.700 0.072 0.000 1.036 192 T CA 1.009 63.171 62.100 0.102 0.000 1.147 192 T CB -0.136 68.765 68.868 0.056 0.000 0.862 192 T HN 0.218 nan 8.240 nan 0.000 0.446 193 L N 0.423 121.649 121.223 0.005 0.000 2.633 193 L HA 0.050 4.399 4.340 0.015 0.000 0.235 193 L C 2.562 179.370 176.870 -0.103 0.000 1.163 193 L CA 0.605 55.427 54.840 -0.030 0.000 0.859 193 L CB -0.380 41.663 42.059 -0.028 0.000 0.973 193 L HN 0.174 nan 8.230 nan 0.000 0.451 194 R N -0.864 119.516 120.500 -0.201 0.000 2.189 194 R HA -0.040 4.309 4.340 0.015 0.000 0.218 194 R C 1.434 177.315 176.300 -0.698 0.000 1.074 194 R CA 1.228 57.035 56.100 -0.489 0.000 0.991 194 R CB 0.080 29.954 30.300 -0.710 0.000 0.883 194 R HN 0.307 nan 8.270 nan 0.000 0.457 195 F N -0.938 118.998 119.950 -0.024 0.000 2.619 195 F HA 0.356 4.876 4.527 -0.013 0.000 0.281 195 F C 0.914 176.686 175.800 -0.047 0.000 1.065 195 F CA -0.562 57.419 58.000 -0.031 0.000 1.304 195 F CB 0.138 39.119 39.000 -0.030 0.000 1.059 195 F HN -0.162 nan 8.300 nan 0.000 0.648 196 A N 0.544 123.431 122.820 0.112 0.000 2.316 196 A HA 0.256 4.586 4.320 0.015 0.000 0.284 196 A C 0.668 178.215 177.584 -0.061 0.000 1.115 196 A CA -0.353 51.686 52.037 0.003 0.000 0.812 196 A CB 0.227 19.229 19.000 0.003 0.000 1.064 196 A HN 0.248 nan 8.150 nan 0.000 0.489 197 D N 0.376 120.673 120.400 -0.171 0.000 2.234 197 D HA 0.228 4.877 4.640 0.015 0.000 0.205 197 D C 0.636 176.882 176.300 -0.090 0.000 0.962 197 D CA 1.722 55.631 54.000 -0.151 0.000 0.855 197 D CB 0.326 40.932 40.800 -0.324 0.000 0.951 197 D HN 0.674 nan 8.370 nan 0.000 0.500 198 A N 0.575 123.311 122.820 -0.140 0.000 2.594 198 A HA 0.589 4.918 4.320 0.015 0.000 0.295 198 A C -0.891 176.674 177.584 -0.032 0.000 1.071 198 A CA -0.805 51.214 52.037 -0.031 0.000 0.685 198 A CB 1.273 20.305 19.000 0.053 0.000 1.285 198 A HN 0.109 nan 8.150 nan 0.000 0.405 199 I N -0.918 119.650 120.570 -0.003 0.000 2.562 199 I HA 0.760 4.940 4.170 0.015 0.000 0.301 199 I C -0.919 175.197 176.117 -0.003 0.000 1.003 199 I CA -0.921 60.377 61.300 -0.005 0.000 1.127 199 I CB 1.648 39.647 38.000 -0.003 0.000 1.304 199 I HN 0.461 nan 8.210 nan 0.000 0.446 200 I N 5.553 126.118 120.570 -0.009 0.000 2.330 200 I HA 0.445 4.624 4.170 0.015 0.000 0.289 200 I C -0.613 175.498 176.117 -0.010 0.000 1.001 200 I CA -0.831 60.462 61.300 -0.011 0.000 1.193 200 I CB 1.705 39.691 38.000 -0.023 0.000 1.345 200 I HN 0.340 nan 8.210 nan 0.000 0.461 201 V N 5.426 125.334 119.914 -0.009 0.000 2.540 201 V HA 0.683 4.812 4.120 0.015 0.000 0.302 201 V C 0.522 176.604 176.094 -0.020 0.000 1.035 201 V CA -0.221 62.062 62.300 -0.029 0.000 0.873 201 V CB 1.449 33.245 31.823 -0.045 0.000 0.992 201 V HN 0.967 nan 8.190 nan 0.000 0.428 202 G N 2.927 111.686 108.800 -0.068 0.000 2.474 202 G HA2 0.142 4.111 3.960 0.015 0.000 0.205 202 G HA3 0.142 4.111 3.960 0.015 0.000 0.205 202 G C 1.041 175.487 174.900 -0.756 0.000 1.934 202 G CA -0.199 44.853 45.100 -0.081 0.000 0.713 202 G HN 0.533 nan 8.290 nan 0.000 0.773 203 R N 0.822 120.782 120.500 -0.900 0.000 2.140 203 R HA -0.116 4.233 4.340 0.015 0.000 0.250 203 R C 2.732 178.657 176.300 -0.626 0.000 1.150 203 R CA 1.856 57.324 56.100 -1.053 0.000 0.966 203 R CB -0.595 29.485 30.300 -0.367 0.000 0.869 203 R HN 0.301 nan 8.270 nan 0.000 0.445 204 S N 0.287 115.770 115.700 -0.361 0.000 2.440 204 S HA -0.094 4.385 4.470 0.015 0.000 0.238 204 S C 1.815 176.288 174.600 -0.212 0.000 1.010 204 S CA 1.029 59.096 58.200 -0.222 0.000 0.972 204 S CB -0.103 63.008 63.200 -0.148 0.000 0.774 204 S HN 0.259 nan 8.310 nan 0.000 0.501 205 I N -0.173 120.235 120.570 -0.269 0.000 2.962 205 I HA -0.011 4.169 4.170 0.015 0.000 0.246 205 I C 2.123 178.183 176.117 -0.095 0.000 1.091 205 I CA 0.495 61.702 61.300 -0.155 0.000 1.469 205 I CB -0.440 37.509 38.000 -0.086 0.000 1.324 205 I HN 0.344 nan 8.210 nan 0.000 0.461 206 Y N 0.938 121.234 120.300 -0.008 0.000 2.497 206 Y HA 0.063 4.623 4.550 0.017 0.000 0.292 206 Y C 1.774 177.677 175.900 0.006 0.000 1.137 206 Y CA 0.839 58.941 58.100 0.004 0.000 1.285 206 Y CB -0.980 37.488 38.460 0.014 0.000 0.991 206 Y HN 0.082 nan 8.280 nan 0.000 0.556 207 L N 0.137 121.353 121.223 -0.012 0.000 2.556 207 L HA 0.436 4.785 4.340 0.015 0.000 0.226 207 L C 1.534 178.406 176.870 0.004 0.000 1.089 207 L CA -0.043 54.832 54.840 0.059 0.000 0.864 207 L CB -0.307 41.748 42.059 -0.006 0.000 1.067 207 L HN 0.256 nan 8.230 nan 0.000 0.477 208 A N 0.256 123.053 122.820 -0.039 0.000 2.492 208 A HA -0.054 4.276 4.320 0.015 0.000 0.236 208 A C 0.941 178.523 177.584 -0.003 0.000 1.078 208 A CA -0.056 51.962 52.037 -0.032 0.000 0.773 208 A CB 0.149 19.117 19.000 -0.053 0.000 1.023 208 A HN 0.229 nan 8.150 nan 0.000 0.504 209 D N -0.165 120.232 120.400 -0.005 0.000 2.158 209 D HA -0.138 4.511 4.640 0.015 0.000 0.197 209 D C 0.331 176.637 176.300 0.009 0.000 0.995 209 D CA 2.057 56.060 54.000 0.005 0.000 0.846 209 D CB 0.013 40.813 40.800 0.001 0.000 0.941 209 D HN 0.590 nan 8.370 nan 0.000 0.456 210 N N -0.390 118.310 118.700 0.001 0.000 2.577 210 N HA 0.108 4.857 4.740 0.015 0.000 0.275 210 N C -2.103 173.403 175.510 -0.006 0.000 1.091 210 N CA -1.450 51.603 53.050 0.006 0.000 0.843 210 N CB 2.047 40.538 38.487 0.006 0.000 1.295 210 N HN -0.285 nan 8.380 nan 0.000 0.530 211 P HA -0.147 nan 4.420 nan 0.000 0.218 211 P C 0.913 178.194 177.300 -0.032 0.000 1.148 211 P CA 0.912 64.009 63.100 -0.006 0.000 0.822 211 P CB 0.343 32.066 31.700 0.038 0.000 0.784 212 A N 1.085 123.914 122.820 0.015 0.000 1.858 212 A HA -0.082 4.247 4.320 0.015 0.000 0.216 212 A C 2.581 180.095 177.584 -0.117 0.000 1.190 212 A CA 2.433 54.499 52.037 0.049 0.000 0.617 212 A CB -1.630 17.463 19.000 0.154 0.000 0.827 212 A HN 0.236 nan 8.150 nan 0.000 0.443 213 A N -0.350 122.434 122.820 -0.061 0.000 1.933 213 A HA 0.158 4.487 4.320 0.015 0.000 0.218 213 A C 2.482 179.979 177.584 -0.144 0.000 1.175 213 A CA 2.143 54.129 52.037 -0.085 0.000 0.628 213 A CB -0.962 18.015 19.000 -0.038 0.000 0.814 213 A HN 1.072 nan 8.150 nan 0.000 0.444 214 A N -0.157 122.583 122.820 -0.133 0.000 1.898 214 A HA 0.183 4.512 4.320 0.015 0.000 0.216 214 A C 2.509 179.972 177.584 -0.203 0.000 1.181 214 A CA 2.047 54.002 52.037 -0.137 0.000 0.620 214 A CB -0.994 17.942 19.000 -0.107 0.000 0.819 214 A HN 1.016 nan 8.150 nan 0.000 0.442 215 A N -0.160 122.482 122.820 -0.296 0.000 1.898 215 A HA 0.203 4.532 4.320 0.015 0.000 0.216 215 A C 2.517 179.748 177.584 -0.588 0.000 1.181 215 A CA 2.005 53.795 52.037 -0.412 0.000 0.620 215 A CB -1.057 17.659 19.000 -0.472 0.000 0.819 215 A HN 1.050 nan 8.150 nan 0.000 0.442 216 A N -0.366 121.960 122.820 -0.823 0.000 1.908 216 A HA 0.080 4.409 4.320 0.015 0.000 0.218 216 A C 2.416 179.864 177.584 -0.226 0.000 1.181 216 A CA 2.057 53.752 52.037 -0.570 0.000 0.627 216 A CB -1.436 17.368 19.000 -0.326 0.000 0.818 216 A HN 0.729 nan 8.150 nan 0.000 0.445 217 G N 0.094 108.784 108.800 -0.184 0.000 2.421 217 G HA2 -0.211 3.758 3.960 0.015 0.000 0.216 217 G HA3 -0.211 3.758 3.960 0.015 0.000 0.216 217 G C 1.539 176.385 174.900 -0.090 0.000 1.171 217 G CA 1.133 46.170 45.100 -0.105 0.000 0.775 217 G HN 0.481 nan 8.290 nan 0.000 0.543 218 I N 0.682 121.186 120.570 -0.109 0.000 2.118 218 I HA -0.221 3.959 4.170 0.015 0.000 0.241 218 I C 2.733 178.817 176.117 -0.056 0.000 1.070 218 I CA 1.108 62.360 61.300 -0.079 0.000 1.327 218 I CB -0.291 37.657 38.000 -0.086 0.000 1.034 218 I HN 0.164 nan 8.210 nan 0.000 0.405 219 I N 0.461 120.993 120.570 -0.063 0.000 2.226 219 I HA -0.311 3.868 4.170 0.015 0.000 0.245 219 I C 2.621 178.736 176.117 -0.004 0.000 1.100 219 I CA 1.516 62.807 61.300 -0.015 0.000 1.374 219 I CB -0.517 37.496 38.000 0.023 0.000 1.057 219 I HN 0.332 nan 8.210 nan 0.000 0.413 220 E N 0.956 121.148 120.200 -0.014 0.000 2.219 220 E HA -0.221 4.138 4.350 0.015 0.000 0.198 220 E C 1.957 178.552 176.600 -0.007 0.000 0.998 220 E CA 1.418 57.816 56.400 -0.004 0.000 0.818 220 E CB 0.096 29.790 29.700 -0.010 0.000 0.741 220 E HN 0.397 nan 8.360 nan 0.000 0.477 221 S N -0.010 115.680 115.700 -0.016 0.000 2.561 221 S HA 0.082 4.561 4.470 0.015 0.000 0.225 221 S C 0.912 175.506 174.600 -0.011 0.000 0.977 221 S CA 0.122 58.313 58.200 -0.015 0.000 0.926 221 S CB 0.039 63.226 63.200 -0.021 0.000 0.769 221 S HN 0.208 nan 8.310 nan 0.000 0.533 222 I N 0.000 120.567 120.570 -0.006 0.000 2.984 222 I HA 0.000 4.179 4.170 0.015 0.000 0.288 222 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 222 I CB 0.000 38.004 38.000 0.006 0.000 1.214 222 I HN 0.000 nan 8.210 nan 0.000 0.494