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_B 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 0.000 176.308 176.300 0.013 0.000 0.893 5 R CA 0.000 56.123 56.100 0.038 0.000 0.921 5 R CB 0.000 30.330 30.300 0.049 0.000 0.687 6 V N 2.203 122.119 119.914 0.002 0.000 2.469 6 V HA -0.244 3.873 4.120 -0.005 0.000 0.251 6 V C 1.626 177.701 176.094 -0.030 0.000 1.064 6 V CA 2.371 64.664 62.300 -0.012 0.000 1.066 6 V CB -0.459 31.358 31.823 -0.010 0.000 0.667 6 V HN 0.814 nan 8.190 nan 0.000 0.461 7 D N 0.690 121.072 120.400 -0.029 0.000 2.328 7 D HA 0.019 4.656 4.640 -0.005 0.000 0.226 7 D C 0.546 176.797 176.300 -0.082 0.000 1.066 7 D CA 0.456 54.427 54.000 -0.048 0.000 0.861 7 D CB -0.001 40.779 40.800 -0.033 0.000 0.912 7 D HN 0.473 nan 8.370 nan 0.000 0.521 8 V N -1.708 118.147 119.914 -0.099 0.000 2.769 8 V HA 0.552 4.669 4.120 -0.005 0.000 0.312 8 V C 0.556 176.463 176.094 -0.312 0.000 1.058 8 V CA -1.414 60.757 62.300 -0.215 0.000 0.952 8 V CB 1.691 33.435 31.823 -0.131 0.000 1.019 8 V HN 0.122 nan 8.190 nan 0.000 0.445 9 M N 1.071 120.353 119.600 -0.529 0.000 2.250 9 M HA 0.433 4.911 4.480 -0.005 0.000 0.325 9 M C -0.378 175.721 176.300 -0.335 0.000 1.084 9 M CA 0.427 55.482 55.300 -0.410 0.000 1.161 9 M CB -0.065 32.300 32.600 -0.392 0.000 1.481 9 M HN 0.822 nan 8.290 nan 0.000 0.449 10 D N 2.303 122.627 120.400 -0.126 0.000 2.349 10 D HA 0.448 5.086 4.640 -0.005 0.000 0.232 10 D C -1.426 174.899 176.300 0.041 0.000 1.071 10 D CA -0.434 53.560 54.000 -0.011 0.000 0.832 10 D CB 1.363 42.165 40.800 0.002 0.000 1.086 10 D HN 0.510 nan 8.370 nan 0.000 0.504 11 V N 5.875 125.867 119.914 0.129 0.000 2.350 11 V HA 0.195 4.313 4.120 -0.005 0.000 0.276 11 V C 0.659 176.820 176.094 0.112 0.000 1.028 11 V CA -0.733 61.654 62.300 0.145 0.000 0.860 11 V CB 1.130 33.100 31.823 0.244 0.000 0.990 11 V HN 0.712 nan 8.190 nan 0.000 0.453 12 M N 4.973 124.621 119.600 0.081 0.000 2.260 12 M HA 0.059 4.537 4.480 -0.005 0.000 0.348 12 M C 1.125 177.471 176.300 0.076 0.000 1.342 12 M CA 1.103 56.444 55.300 0.068 0.000 1.040 12 M CB -0.610 32.023 32.600 0.055 0.000 1.810 12 M HN 0.894 nan 8.290 nan 0.000 0.453 13 N N 2.629 121.371 118.700 0.070 0.000 2.778 13 N HA -0.254 4.483 4.740 -0.005 0.000 0.249 13 N C -0.651 174.900 175.510 0.068 0.000 1.069 13 N CA 0.816 53.908 53.050 0.071 0.000 0.831 13 N CB -0.834 37.705 38.487 0.088 0.000 1.142 13 N HN 0.802 nan 8.380 nan 0.000 0.573 14 R N -2.034 118.515 120.500 0.081 0.000 3.741 14 R HA -0.200 4.138 4.340 -0.005 0.000 0.292 14 R C -0.924 175.415 176.300 0.065 0.000 1.176 14 R CA 0.946 57.097 56.100 0.084 0.000 0.794 14 R CB -1.458 28.878 30.300 0.060 0.000 1.213 14 R HN 0.333 nan 8.270 nan 0.000 0.494 15 L N 0.811 122.076 121.223 0.069 0.000 2.376 15 L HA 0.547 4.884 4.340 -0.005 0.000 0.275 15 L C -0.496 176.407 176.870 0.056 0.000 0.987 15 L CA -0.646 54.225 54.840 0.052 0.000 0.828 15 L CB 1.568 43.656 42.059 0.048 0.000 1.249 15 L HN 0.091 nan 8.230 nan 0.000 0.409 16 I N 5.436 126.030 120.570 0.040 0.000 2.354 16 I HA 0.306 4.474 4.170 -0.005 0.000 0.292 16 I C -0.691 175.439 176.117 0.022 0.000 0.989 16 I CA -0.870 60.449 61.300 0.031 0.000 1.188 16 I CB 1.816 39.822 38.000 0.011 0.000 1.342 16 I HN 0.491 nan 8.210 nan 0.000 0.457 17 L N 7.175 128.415 121.223 0.029 0.000 2.281 17 L HA 0.511 4.848 4.340 -0.005 0.000 0.285 17 L C 0.283 177.179 176.870 0.043 0.000 1.074 17 L CA 0.109 54.976 54.840 0.045 0.000 0.817 17 L CB 0.951 43.043 42.059 0.054 0.000 1.168 17 L HN 0.686 nan 8.230 nan 0.000 0.434 18 A N 6.269 129.135 122.820 0.077 0.000 2.506 18 A HA 0.430 4.747 4.320 -0.005 0.000 0.320 18 A C 0.017 177.684 177.584 0.138 0.000 1.424 18 A CA -0.520 51.562 52.037 0.076 0.000 1.044 18 A CB -0.346 18.709 19.000 0.091 0.000 1.140 18 A HN 0.754 nan 8.150 nan 0.000 0.538 19 M N 3.088 122.698 119.600 0.017 0.000 2.725 19 M HA 0.210 4.687 4.480 -0.005 0.000 0.322 19 M C -0.385 175.806 176.300 -0.180 0.000 1.393 19 M CA -0.770 54.491 55.300 -0.065 0.000 1.452 19 M CB -0.514 32.068 32.600 -0.030 0.000 1.242 19 M HN 0.548 nan 8.290 nan 0.000 0.487 20 D N 3.144 123.351 120.400 -0.322 0.000 2.340 20 D HA 0.087 4.724 4.640 -0.005 0.000 0.220 20 D C 0.202 176.307 176.300 -0.324 0.000 1.039 20 D CA 0.282 54.127 54.000 -0.258 0.000 0.866 20 D CB 0.094 40.843 40.800 -0.083 0.000 0.913 20 D HN 0.478 nan 8.370 nan 0.000 0.523 21 L N 0.814 121.763 121.223 -0.457 0.000 2.453 21 L HA 0.110 4.448 4.340 -0.005 0.000 0.272 21 L C 1.763 178.565 176.870 -0.113 0.000 1.182 21 L CA -0.011 54.664 54.840 -0.275 0.000 0.858 21 L CB 0.752 42.669 42.059 -0.238 0.000 1.120 21 L HN -0.233 nan 8.230 nan 0.000 0.474 22 M N 1.362 120.925 119.600 -0.062 0.000 2.509 22 M HA 0.036 4.513 4.480 -0.005 0.000 0.250 22 M C 0.332 176.635 176.300 0.006 0.000 1.132 22 M CA 0.274 55.562 55.300 -0.020 0.000 1.080 22 M CB -0.124 32.469 32.600 -0.012 0.000 1.408 22 M HN 0.547 nan 8.290 nan 0.000 0.484 23 N N 1.076 119.782 118.700 0.009 0.000 2.426 23 N HA 0.134 4.871 4.740 -0.005 0.000 0.275 23 N C 0.721 176.264 175.510 0.056 0.000 1.019 23 N CA -0.172 52.895 53.050 0.028 0.000 0.941 23 N CB 1.019 39.520 38.487 0.022 0.000 1.123 23 N HN 0.049 nan 8.380 nan 0.000 0.486 24 R N 2.862 123.405 120.500 0.071 0.000 2.096 24 R HA -0.188 4.149 4.340 -0.005 0.000 0.240 24 R C 0.363 176.718 176.300 0.092 0.000 1.139 24 R CA 2.011 58.175 56.100 0.108 0.000 0.952 24 R CB -0.137 30.218 30.300 0.092 0.000 0.854 24 R HN 0.655 nan 8.270 nan 0.000 0.436 25 D N 0.529 120.964 120.400 0.058 0.000 2.092 25 D HA -0.163 4.474 4.640 -0.005 0.000 0.193 25 D C 1.584 177.914 176.300 0.050 0.000 0.994 25 D CA 1.549 55.576 54.000 0.044 0.000 0.828 25 D CB -0.482 40.337 40.800 0.032 0.000 0.963 25 D HN 0.311 nan 8.370 nan 0.000 0.450 26 D N 0.297 120.725 120.400 0.048 0.000 2.097 26 D HA -0.091 4.546 4.640 -0.005 0.000 0.195 26 D C 2.019 178.353 176.300 0.058 0.000 0.989 26 D CA 1.353 55.379 54.000 0.044 0.000 0.827 26 D CB -0.411 40.406 40.800 0.028 0.000 0.966 26 D HN 0.155 nan 8.370 nan 0.000 0.456 27 A N 0.755 123.627 122.820 0.086 0.000 1.877 27 A HA -0.134 4.183 4.320 -0.005 0.000 0.216 27 A C 2.416 180.107 177.584 0.179 0.000 1.186 27 A CA 1.046 53.181 52.037 0.163 0.000 0.620 27 A CB -0.835 18.329 19.000 0.273 0.000 0.822 27 A HN 0.205 nan 8.150 nan 0.000 0.443 28 L N -1.270 120.019 121.223 0.111 0.000 2.093 28 L HA -0.143 4.194 4.340 -0.005 0.000 0.208 28 L C 2.801 179.726 176.870 0.091 0.000 1.085 28 L CA 1.597 56.452 54.840 0.024 0.000 0.755 28 L CB -0.469 41.579 42.059 -0.019 0.000 0.904 28 L HN 0.473 nan 8.230 nan 0.000 0.435 29 R N 0.187 120.727 120.500 0.066 0.000 2.070 29 R HA -0.143 4.194 4.340 -0.005 0.000 0.233 29 R C 2.233 178.562 176.300 0.048 0.000 1.137 29 R CA 1.760 57.896 56.100 0.060 0.000 0.945 29 R CB -0.262 30.067 30.300 0.048 0.000 0.845 29 R HN 0.119 nan 8.270 nan 0.000 0.430 30 V N 0.657 120.599 119.914 0.046 0.000 2.343 30 V HA -0.226 3.891 4.120 -0.005 0.000 0.247 30 V C 2.260 178.355 176.094 0.002 0.000 1.051 30 V CA 2.299 64.628 62.300 0.048 0.000 1.036 30 V CB -0.604 31.270 31.823 0.084 0.000 0.654 30 V HN 0.499 nan 8.190 nan 0.000 0.451 31 T N 0.387 114.904 114.554 -0.062 0.000 2.788 31 T HA -0.109 4.238 4.350 -0.005 0.000 0.268 31 T C 1.923 176.375 174.700 -0.413 0.000 1.044 31 T CA 1.499 63.438 62.100 -0.268 0.000 1.139 31 T CB -0.602 67.994 68.868 -0.453 0.000 0.867 31 T HN 0.628 nan 8.240 nan 0.000 0.454 32 G N 1.148 109.818 108.800 -0.216 0.000 2.422 32 G HA2 -0.188 3.770 3.960 -0.005 0.000 0.218 32 G HA3 -0.188 3.770 3.960 -0.005 0.000 0.218 32 G C 1.429 176.339 174.900 0.017 0.000 1.146 32 G CA 0.566 45.678 45.100 0.020 0.000 0.769 32 G HN 0.506 nan 8.290 nan 0.000 0.547 33 E N -0.296 119.916 120.200 0.021 0.000 2.204 33 E HA -0.061 4.287 4.350 -0.005 0.000 0.194 33 E C 2.320 178.980 176.600 0.100 0.000 0.989 33 E CA 1.219 57.653 56.400 0.057 0.000 0.824 33 E CB 0.037 29.772 29.700 0.057 0.000 0.756 33 E HN 0.506 nan 8.360 nan 0.000 0.477 34 V N -0.904 119.057 119.914 0.078 0.000 3.319 34 V HA 0.157 4.274 4.120 -0.005 0.000 0.317 34 V C 1.702 177.875 176.094 0.132 0.000 1.411 34 V CA -0.076 62.351 62.300 0.211 0.000 1.112 34 V CB -0.077 31.832 31.823 0.144 0.000 1.031 34 V HN 0.127 nan 8.190 nan 0.000 0.448 35 R N 2.482 122.970 120.500 -0.021 0.000 2.170 35 R HA -0.206 4.131 4.340 -0.005 0.000 0.242 35 R C 1.792 178.063 176.300 -0.049 0.000 1.145 35 R CA 2.064 58.121 56.100 -0.071 0.000 0.984 35 R CB -0.642 29.640 30.300 -0.030 0.000 0.869 35 R HN 0.797 nan 8.270 nan 0.000 0.455 36 E N 0.277 120.392 120.200 -0.142 0.000 2.427 36 E HA -0.156 4.191 4.350 -0.005 0.000 0.196 36 E C 0.608 176.984 176.600 -0.374 0.000 1.028 36 E CA 0.619 56.840 56.400 -0.298 0.000 0.864 36 E CB -0.145 29.278 29.700 -0.462 0.000 0.813 36 E HN 0.627 nan 8.360 nan 0.000 0.514 37 Y N 0.705 121.002 120.300 -0.004 0.000 2.462 37 Y HA 0.414 4.961 4.550 -0.005 0.000 0.261 37 Y C 0.763 176.665 175.900 0.004 0.000 1.146 37 Y CA -0.150 57.950 58.100 0.000 0.000 1.283 37 Y CB 0.684 39.141 38.460 -0.004 0.000 1.090 37 Y HN -0.055 nan 8.280 nan 0.000 0.526 38 I N -0.079 120.557 120.570 0.110 0.000 3.006 38 I HA 0.158 4.325 4.170 -0.005 0.000 0.306 38 I C -0.694 175.455 176.117 0.053 0.000 1.250 38 I CA -0.670 60.678 61.300 0.080 0.000 0.996 38 I CB 2.507 40.551 38.000 0.075 0.000 1.261 38 I HN -0.099 nan 8.210 nan 0.000 0.442 39 D N 0.764 121.200 120.400 0.059 0.000 2.527 39 D HA 0.112 4.750 4.640 -0.005 0.000 0.224 39 D C -0.337 176.004 176.300 0.068 0.000 1.217 39 D CA 0.095 54.133 54.000 0.062 0.000 0.819 39 D CB 0.865 41.697 40.800 0.054 0.000 1.061 39 D HN 0.369 nan 8.370 nan 0.000 0.515 40 T N 0.376 114.967 114.554 0.062 0.000 2.937 40 T HA 0.527 4.874 4.350 -0.005 0.000 0.297 40 T C -0.823 173.898 174.700 0.035 0.000 0.991 40 T CA -0.516 61.615 62.100 0.052 0.000 0.990 40 T CB 2.366 71.269 68.868 0.058 0.000 0.991 40 T HN -0.113 nan 8.240 nan 0.000 0.440 41 V N 3.242 123.169 119.914 0.023 0.000 2.656 41 V HA 0.551 4.668 4.120 -0.005 0.000 0.307 41 V C -0.149 175.898 176.094 -0.079 0.000 1.051 41 V CA -1.027 61.271 62.300 -0.003 0.000 0.893 41 V CB 2.176 34.032 31.823 0.056 0.000 0.999 41 V HN 0.734 nan 8.190 nan 0.000 0.426 42 K N 4.573 124.914 120.400 -0.100 0.000 2.240 42 K HA 0.608 4.925 4.320 -0.005 0.000 0.271 42 K C -1.328 175.169 176.600 -0.172 0.000 1.018 42 K CA -0.550 55.645 56.287 -0.155 0.000 0.874 42 K CB 0.895 33.312 32.500 -0.139 0.000 1.098 42 K HN 0.468 nan 8.250 nan 0.000 0.458 43 I N 3.231 123.666 120.570 -0.225 0.000 2.474 43 I HA 0.408 4.576 4.170 -0.005 0.000 0.294 43 I C 0.675 176.722 176.117 -0.117 0.000 1.005 43 I CA -0.479 60.691 61.300 -0.217 0.000 1.113 43 I CB 1.310 39.123 38.000 -0.312 0.000 1.289 43 I HN 0.848 nan 8.210 nan 0.000 0.436 44 G N 3.917 112.703 108.800 -0.024 0.000 3.016 44 G HA2 0.401 4.358 3.960 -0.005 0.000 0.270 44 G HA3 0.401 4.358 3.960 -0.005 0.000 0.270 44 G C 0.309 175.266 174.900 0.096 0.000 1.352 44 G CA -0.249 44.895 45.100 0.073 0.000 1.060 44 G HN 0.552 nan 8.290 nan 0.000 0.538 45 Y N 0.373 120.687 120.300 0.024 0.000 2.224 45 Y HA -0.082 4.466 4.550 -0.003 0.000 0.289 45 Y C 0.096 175.941 175.900 -0.091 0.000 1.146 45 Y CA 1.263 59.260 58.100 -0.171 0.000 1.182 45 Y CB -0.624 37.684 38.460 -0.253 0.000 0.983 45 Y HN 0.325 nan 8.280 nan 0.000 0.524 46 P HA -0.239 nan 4.420 nan 0.000 0.215 46 P C 1.613 178.929 177.300 0.026 0.000 1.157 46 P CA 1.379 64.505 63.100 0.043 0.000 0.874 46 P CB -0.025 31.687 31.700 0.021 0.000 0.790 47 L N -0.950 120.283 121.223 0.017 0.000 2.044 47 L HA -0.070 4.268 4.340 -0.005 0.000 0.205 47 L C 2.190 179.080 176.870 0.034 0.000 1.075 47 L CA 1.703 56.549 54.840 0.010 0.000 0.747 47 L CB -1.148 40.894 42.059 -0.028 0.000 0.903 47 L HN -0.209 nan 8.230 nan 0.000 0.435 48 V N -0.174 119.774 119.914 0.056 0.000 2.407 48 V HA -0.283 3.834 4.120 -0.005 0.000 0.248 48 V C 2.514 178.639 176.094 0.051 0.000 1.055 48 V CA 1.944 64.290 62.300 0.077 0.000 1.049 48 V CB -0.484 31.424 31.823 0.142 0.000 0.662 48 V HN 0.426 nan 8.190 nan 0.000 0.455 49 L N -0.688 120.556 121.223 0.036 0.000 2.156 49 L HA -0.073 4.264 4.340 -0.005 0.000 0.208 49 L C 2.462 179.329 176.870 -0.004 0.000 1.095 49 L CA 1.203 56.037 54.840 -0.010 0.000 0.770 49 L CB -0.446 41.581 42.059 -0.053 0.000 0.914 49 L HN 0.290 nan 8.230 nan 0.000 0.439 50 S N -0.803 114.903 115.700 0.009 0.000 2.425 50 S HA -0.035 4.432 4.470 -0.005 0.000 0.225 50 S C 1.572 176.184 174.600 0.019 0.000 1.024 50 S CA 0.797 59.003 58.200 0.010 0.000 0.951 50 S CB 0.121 63.328 63.200 0.011 0.000 0.796 50 S HN 0.384 nan 8.310 nan 0.000 0.498 51 E N 0.064 120.283 120.200 0.032 0.000 2.514 51 E HA 0.339 4.686 4.350 -0.005 0.000 0.215 51 E C 0.775 177.402 176.600 0.045 0.000 0.946 51 E CA 0.286 56.711 56.400 0.043 0.000 1.038 51 E CB 0.973 30.711 29.700 0.063 0.000 1.069 51 E HN 0.395 nan 8.360 nan 0.000 0.503 52 G N 1.755 110.580 108.800 0.043 0.000 2.650 52 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.686 52 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.686 52 G C 0.518 175.456 174.900 0.064 0.000 1.205 52 G CA -0.248 44.880 45.100 0.045 0.000 0.781 52 G HN -0.089 nan 8.290 nan 0.000 0.648 53 M N 0.486 120.127 119.600 0.069 0.000 2.446 53 M HA -0.034 4.443 4.480 -0.005 0.000 0.263 53 M C 1.803 178.153 176.300 0.084 0.000 1.066 53 M CA 1.457 56.813 55.300 0.092 0.000 1.087 53 M CB -0.827 31.832 32.600 0.098 0.000 1.406 53 M HN 0.614 nan 8.290 nan 0.000 0.459 54 D N 0.464 120.907 120.400 0.072 0.000 2.309 54 D HA -0.117 4.520 4.640 -0.005 0.000 0.212 54 D C 1.741 178.099 176.300 0.097 0.000 0.968 54 D CA 0.626 54.670 54.000 0.072 0.000 0.882 54 D CB -0.261 40.573 40.800 0.057 0.000 0.918 54 D HN 0.295 nan 8.370 nan 0.000 0.503 55 I N 0.518 121.157 120.570 0.113 0.000 2.454 55 I HA -0.175 3.992 4.170 -0.005 0.000 0.254 55 I C 1.896 178.141 176.117 0.213 0.000 1.156 55 I CA 0.734 62.143 61.300 0.182 0.000 1.433 55 I CB -0.010 38.091 38.000 0.167 0.000 1.082 55 I HN -0.043 nan 8.210 nan 0.000 0.432 56 I N 0.217 120.852 120.570 0.108 0.000 2.142 56 I HA -0.289 3.879 4.170 -0.005 0.000 0.240 56 I C 2.561 178.765 176.117 0.144 0.000 1.078 56 I CA 1.390 62.736 61.300 0.077 0.000 1.343 56 I CB -0.664 37.357 38.000 0.034 0.000 1.046 56 I HN 0.254 nan 8.210 nan 0.000 0.405 57 A N 0.104 122.993 122.820 0.115 0.000 1.972 57 A HA -0.259 4.058 4.320 -0.005 0.000 0.219 57 A C 2.263 179.911 177.584 0.106 0.000 1.169 57 A CA 1.854 53.949 52.037 0.097 0.000 0.635 57 A CB -0.615 18.425 19.000 0.066 0.000 0.810 57 A HN 0.511 nan 8.150 nan 0.000 0.446 58 E N -1.258 119.022 120.200 0.135 0.000 2.077 58 E HA -0.180 4.167 4.350 -0.005 0.000 0.193 58 E C 1.569 178.212 176.600 0.071 0.000 0.989 58 E CA 1.211 57.661 56.400 0.083 0.000 0.800 58 E CB -0.230 29.529 29.700 0.099 0.000 0.746 58 E HN 0.572 nan 8.360 nan 0.000 0.452 59 F N 0.995 120.972 119.950 0.045 0.000 2.113 59 F HA -0.061 4.464 4.527 -0.004 0.000 0.297 59 F C 2.480 178.356 175.800 0.126 0.000 1.103 59 F CA 1.329 59.426 58.000 0.161 0.000 1.248 59 F CB -0.206 38.929 39.000 0.225 0.000 0.999 59 F HN -0.055 nan 8.300 nan 0.000 0.475 60 R N -0.009 120.649 120.500 0.263 0.000 2.096 60 R HA -0.182 4.155 4.340 -0.005 0.000 0.235 60 R C 2.207 178.544 176.300 0.062 0.000 1.127 60 R CA 1.574 57.768 56.100 0.157 0.000 0.968 60 R CB -0.396 29.971 30.300 0.111 0.000 0.861 60 R HN 0.242 nan 8.270 nan 0.000 0.440 61 K N 0.861 121.263 120.400 0.004 0.000 2.076 61 K HA -0.065 4.252 4.320 -0.005 0.000 0.204 61 K C 2.084 178.589 176.600 -0.159 0.000 1.051 61 K CA 0.943 57.195 56.287 -0.058 0.000 0.949 61 K CB 0.171 32.638 32.500 -0.054 0.000 0.726 61 K HN 0.055 nan 8.250 nan 0.000 0.443 62 R N -0.877 119.422 120.500 -0.334 0.000 2.115 62 R HA -0.036 4.301 4.340 -0.005 0.000 0.226 62 R C 1.347 177.215 176.300 -0.720 0.000 1.100 62 R CA 1.204 56.909 56.100 -0.658 0.000 0.980 62 R CB 0.072 29.693 30.300 -1.132 0.000 0.875 62 R HN 0.238 nan 8.270 nan 0.000 0.445 63 F N -1.544 118.382 119.950 -0.040 0.000 2.728 63 F HA 0.324 4.848 4.527 -0.005 0.000 0.314 63 F C 1.282 177.088 175.800 0.009 0.000 1.094 63 F CA 0.048 58.037 58.000 -0.019 0.000 1.217 63 F CB 0.928 39.920 39.000 -0.013 0.000 1.056 63 F HN 0.060 nan 8.300 nan 0.000 0.577 64 G N 1.713 110.593 108.800 0.133 0.000 2.225 64 G HA2 -0.336 3.621 3.960 -0.005 0.000 0.267 64 G HA3 -0.336 3.621 3.960 -0.005 0.000 0.267 64 G C 0.255 175.227 174.900 0.120 0.000 1.024 64 G CA 0.192 45.350 45.100 0.096 0.000 0.784 64 G HN 0.571 nan 8.290 nan 0.000 0.507 65 C N -1.367 118.040 119.300 0.178 0.000 2.335 65 C HA 0.900 5.358 4.460 -0.005 0.000 0.363 65 C C 0.938 176.001 174.990 0.121 0.000 1.198 65 C CA -1.611 57.500 59.018 0.156 0.000 2.279 65 C CB 1.392 29.255 27.740 0.205 0.000 2.334 65 C HN 0.774 nan 8.230 nan 0.000 0.559 66 R N 1.553 122.103 120.500 0.084 0.000 2.441 66 R HA 0.574 4.911 4.340 -0.005 0.000 0.284 66 R C -0.910 175.417 176.300 0.046 0.000 1.070 66 R CA -0.368 55.764 56.100 0.055 0.000 1.047 66 R CB 0.394 30.718 30.300 0.039 0.000 1.016 66 R HN 0.787 nan 8.270 nan 0.000 0.477 67 I N 6.322 126.905 120.570 0.021 0.000 2.406 67 I HA 0.318 4.486 4.170 -0.005 0.000 0.290 67 I C -0.107 175.961 176.117 -0.082 0.000 0.999 67 I CA -0.787 60.494 61.300 -0.032 0.000 1.124 67 I CB 1.717 39.698 38.000 -0.032 0.000 1.289 67 I HN 0.647 nan 8.210 nan 0.000 0.441 68 I N 5.193 125.672 120.570 -0.151 0.000 2.339 68 I HA 0.392 4.560 4.170 -0.005 0.000 0.290 68 I C 0.522 176.441 176.117 -0.330 0.000 0.994 68 I CA -0.673 60.490 61.300 -0.227 0.000 1.191 68 I CB 1.863 39.672 38.000 -0.319 0.000 1.343 68 I HN 0.607 nan 8.210 nan 0.000 0.458 69 A N 4.930 127.476 122.820 -0.456 0.000 2.376 69 A HA 0.481 4.798 4.320 -0.005 0.000 0.298 69 A C 0.877 178.022 177.584 -0.731 0.000 1.271 69 A CA -0.346 51.172 52.037 -0.864 0.000 0.926 69 A CB -0.152 17.961 19.000 -1.478 0.000 1.141 69 A HN 0.931 nan 8.150 nan 0.000 0.539 70 G N 1.715 110.249 108.800 -0.444 0.000 3.401 70 G HA2 0.342 4.299 3.960 -0.005 0.000 0.251 70 G HA3 0.342 4.299 3.960 -0.005 0.000 0.251 70 G C 0.436 175.292 174.900 -0.073 0.000 0.960 70 G CA -0.191 44.772 45.100 -0.230 0.000 1.900 70 G HN 0.801 nan 8.290 nan 0.000 0.645 71 F N 0.337 120.057 119.950 -0.384 0.000 2.512 71 F HA 0.104 4.628 4.527 -0.004 0.000 0.296 71 F C 1.397 177.100 175.800 -0.163 0.000 1.110 71 F CA -0.292 57.382 58.000 -0.544 0.000 1.446 71 F CB 0.142 38.752 39.000 -0.650 0.000 1.092 71 F HN 0.242 nan 8.300 nan 0.000 0.554 72 K N 1.206 121.630 120.400 0.040 0.000 3.419 72 K HA -0.168 4.150 4.320 -0.005 0.000 0.272 72 K C -0.568 176.121 176.600 0.150 0.000 0.973 72 K CA -0.270 56.002 56.287 -0.026 0.000 0.749 72 K CB -1.874 30.587 32.500 -0.065 0.000 1.403 72 K HN 0.008 nan 8.250 nan 0.000 0.456 73 V N 0.520 120.508 119.914 0.123 0.000 2.557 73 V HA 0.088 4.206 4.120 -0.005 0.000 0.301 73 V C 1.164 177.306 176.094 0.081 0.000 1.026 73 V CA 1.254 63.632 62.300 0.130 0.000 1.137 73 V CB 1.038 32.910 31.823 0.080 0.000 0.917 73 V HN 0.589 nan 8.190 nan 0.000 0.484 74 A N 3.768 126.616 122.820 0.046 0.000 3.106 74 A HA 0.408 4.725 4.320 -0.005 0.000 0.227 74 A C -0.133 177.388 177.584 -0.104 0.000 0.920 74 A CA -0.436 51.526 52.037 -0.126 0.000 1.088 74 A CB 0.009 18.886 19.000 -0.205 0.000 1.233 74 A HN 0.743 nan 8.150 nan 0.000 0.503 75 D N 0.095 120.461 120.400 -0.056 0.000 2.616 75 D HA 0.529 5.166 4.640 -0.005 0.000 0.260 75 D C 0.515 176.790 176.300 -0.042 0.000 1.158 75 D CA -0.352 53.626 54.000 -0.037 0.000 1.085 75 D CB 1.442 42.233 40.800 -0.014 0.000 1.222 75 D HN 0.463 nan 8.370 nan 0.000 0.626 76 I N -1.932 118.623 120.570 -0.025 0.000 3.004 76 I HA 0.210 4.378 4.170 -0.005 0.000 0.287 76 I C -1.825 174.282 176.117 -0.015 0.000 1.144 76 I CA -1.392 59.896 61.300 -0.020 0.000 1.353 76 I CB 0.249 38.242 38.000 -0.012 0.000 1.417 76 I HN 0.117 nan 8.210 nan 0.000 0.602 77 P HA -0.258 nan 4.420 nan 0.000 0.215 77 P C 1.314 178.614 177.300 -0.000 0.000 1.163 77 P CA 2.251 65.348 63.100 -0.005 0.000 0.894 77 P CB -0.109 31.590 31.700 -0.001 0.000 0.791 78 E N -1.391 118.809 120.200 -0.000 0.000 2.110 78 E HA -0.154 4.193 4.350 -0.005 0.000 0.193 78 E C 1.449 178.050 176.600 0.001 0.000 0.988 78 E CA 1.640 58.042 56.400 0.002 0.000 0.804 78 E CB -1.438 28.263 29.700 0.001 0.000 0.745 78 E HN 0.156 nan 8.360 nan 0.000 0.458 79 T N 0.871 115.423 114.554 -0.003 0.000 2.857 79 T HA -0.049 4.299 4.350 -0.005 0.000 0.266 79 T C 1.544 176.244 174.700 0.001 0.000 1.048 79 T CA 1.107 63.205 62.100 -0.003 0.000 1.139 79 T CB -0.222 68.641 68.868 -0.009 0.000 0.874 79 T HN 0.160 nan 8.240 nan 0.000 0.455 80 N N 1.236 119.935 118.700 -0.000 0.000 2.120 80 N HA -0.090 4.647 4.740 -0.005 0.000 0.188 80 N C 1.808 177.319 175.510 0.000 0.000 1.024 80 N CA 1.005 54.057 53.050 0.002 0.000 0.852 80 N CB -0.292 38.194 38.487 -0.003 0.000 1.003 80 N HN 0.565 nan 8.380 nan 0.000 0.424 81 E N 0.970 121.174 120.200 0.007 0.000 2.058 81 E HA -0.188 4.159 4.350 -0.005 0.000 0.194 81 E C 1.437 178.044 176.600 0.010 0.000 0.997 81 E CA 1.214 57.623 56.400 0.016 0.000 0.801 81 E CB 0.092 29.804 29.700 0.021 0.000 0.746 81 E HN 0.302 nan 8.360 nan 0.000 0.450 82 K N 0.140 120.545 120.400 0.008 0.000 2.057 82 K HA -0.115 4.202 4.320 -0.005 0.000 0.207 82 K C 2.262 178.863 176.600 0.001 0.000 1.049 82 K CA 1.373 57.665 56.287 0.007 0.000 0.931 82 K CB -0.135 32.368 32.500 0.006 0.000 0.714 82 K HN 0.245 nan 8.250 nan 0.000 0.440 83 I N 0.780 121.350 120.570 0.001 0.000 2.226 83 I HA -0.348 3.819 4.170 -0.005 0.000 0.245 83 I C 2.429 178.513 176.117 -0.056 0.000 1.100 83 I CA 0.962 62.272 61.300 0.016 0.000 1.374 83 I CB -0.355 37.681 38.000 0.058 0.000 1.057 83 I HN 0.255 nan 8.210 nan 0.000 0.413 84 C N 0.183 119.404 119.300 -0.131 0.000 2.429 84 C HA -0.153 4.304 4.460 -0.005 0.000 0.277 84 C C 2.971 177.742 174.990 -0.366 0.000 1.262 84 C CA 0.853 59.635 59.018 -0.393 0.000 1.733 84 C CB -1.146 26.444 27.740 -0.250 0.000 2.010 84 C HN 0.452 nan 8.230 nan 0.000 0.483 85 R N 1.066 121.526 120.500 -0.067 0.000 2.073 85 R HA -0.119 4.218 4.340 -0.005 0.000 0.234 85 R C 2.245 178.565 176.300 0.035 0.000 1.134 85 R CA 1.769 57.902 56.100 0.055 0.000 0.952 85 R CB -0.416 29.923 30.300 0.065 0.000 0.850 85 R HN 0.476 nan 8.270 nan 0.000 0.433 86 A N -0.232 122.591 122.820 0.005 0.000 1.902 86 A HA -0.138 4.180 4.320 -0.005 0.000 0.217 86 A C 2.159 179.762 177.584 0.031 0.000 1.181 86 A CA 2.041 54.096 52.037 0.030 0.000 0.623 86 A CB -0.857 18.165 19.000 0.036 0.000 0.818 86 A HN 0.465 nan 8.150 nan 0.000 0.443 87 T N -0.487 114.043 114.554 -0.040 0.000 2.777 87 T HA -0.064 4.283 4.350 -0.005 0.000 0.266 87 T C 1.481 176.161 174.700 -0.034 0.000 1.040 87 T CA 1.474 63.532 62.100 -0.070 0.000 1.141 87 T CB -0.375 68.359 68.868 -0.223 0.000 0.868 87 T HN 0.389 nan 8.240 nan 0.000 0.444 88 F N 1.600 121.557 119.950 0.012 0.000 2.206 88 F HA 0.171 4.696 4.527 -0.003 0.000 0.298 88 F C 2.236 178.041 175.800 0.008 0.000 1.090 88 F CA 0.199 58.197 58.000 -0.003 0.000 1.323 88 F CB -0.572 38.426 39.000 -0.003 0.000 1.028 88 F HN 0.079 nan 8.300 nan 0.000 0.492 89 K N 0.018 120.533 120.400 0.193 0.000 2.147 89 K HA -0.060 4.258 4.320 -0.005 0.000 0.205 89 K C 2.029 178.686 176.600 0.094 0.000 1.049 89 K CA 1.098 57.456 56.287 0.119 0.000 0.936 89 K CB -0.361 32.191 32.500 0.087 0.000 0.722 89 K HN 0.185 nan 8.250 nan 0.000 0.446 90 A N 0.196 123.073 122.820 0.094 0.000 2.235 90 A HA 0.135 4.453 4.320 -0.005 0.000 0.208 90 A C 1.402 179.033 177.584 0.079 0.000 1.172 90 A CA 1.035 53.120 52.037 0.079 0.000 0.786 90 A CB -0.271 18.777 19.000 0.081 0.000 0.804 90 A HN 0.441 nan 8.150 nan 0.000 0.479 91 G N -2.306 106.552 108.800 0.097 0.000 2.179 91 G HA2 0.132 4.089 3.960 -0.005 0.000 0.220 91 G HA3 0.132 4.089 3.960 -0.005 0.000 0.220 91 G C 0.440 175.395 174.900 0.091 0.000 0.990 91 G CA 0.085 45.236 45.100 0.085 0.000 0.646 91 G HN 1.562 nan 8.290 nan 0.000 0.517 92 A N 0.502 123.391 122.820 0.115 0.000 2.511 92 A HA 0.494 4.811 4.320 -0.005 0.000 0.242 92 A C 1.179 178.864 177.584 0.168 0.000 1.069 92 A CA 0.957 53.053 52.037 0.098 0.000 0.763 92 A CB 0.238 19.246 19.000 0.014 0.000 1.001 92 A HN 0.275 nan 8.150 nan 0.000 0.498 93 D N 0.800 121.247 120.400 0.078 0.000 2.249 93 D HA 0.253 4.890 4.640 -0.005 0.000 0.205 93 D C 0.708 177.051 176.300 0.072 0.000 0.962 93 D CA 1.678 55.698 54.000 0.035 0.000 0.860 93 D CB 0.294 41.105 40.800 0.019 0.000 0.955 93 D HN 0.708 nan 8.370 nan 0.000 0.505 94 A N 0.205 123.124 122.820 0.165 0.000 2.609 94 A HA 0.675 4.992 4.320 -0.005 0.000 0.291 94 A C -1.602 176.088 177.584 0.177 0.000 1.096 94 A CA -0.594 51.602 52.037 0.266 0.000 0.684 94 A CB 1.933 21.122 19.000 0.316 0.000 1.282 94 A HN 0.076 nan 8.150 nan 0.000 0.412 95 I N 0.538 121.226 120.570 0.196 0.000 2.686 95 I HA 0.582 4.749 4.170 -0.005 0.000 0.295 95 I C -1.530 174.593 176.117 0.009 0.000 1.114 95 I CA -1.066 60.190 61.300 -0.074 0.000 1.038 95 I CB 1.656 39.520 38.000 -0.227 0.000 1.238 95 I HN 0.621 nan 8.210 nan 0.000 0.420 96 I N 7.239 127.747 120.570 -0.103 0.000 2.331 96 I HA 0.401 4.568 4.170 -0.005 0.000 0.292 96 I C -0.744 175.351 176.117 -0.037 0.000 0.998 96 I CA -0.647 60.632 61.300 -0.036 0.000 1.267 96 I CB 1.551 39.483 38.000 -0.114 0.000 1.386 96 I HN 0.190 nan 8.210 nan 0.000 0.476 97 V N 5.362 125.272 119.914 -0.008 0.000 2.680 97 V HA 0.348 4.465 4.120 -0.005 0.000 0.309 97 V C -0.010 176.071 176.094 -0.022 0.000 1.052 97 V CA -0.877 61.416 62.300 -0.012 0.000 0.908 97 V CB 1.846 33.674 31.823 0.009 0.000 1.001 97 V HN 0.557 nan 8.190 nan 0.000 0.431 98 H N 2.121 121.172 119.070 -0.031 0.000 2.629 98 H HA 0.260 4.814 4.556 -0.003 0.000 0.357 98 H C 0.987 176.252 175.328 -0.105 0.000 1.121 98 H CA 0.876 56.888 56.048 -0.060 0.000 1.406 98 H CB 1.907 31.519 29.762 -0.250 0.000 1.456 98 H HN 0.847 nan 8.280 nan 0.000 0.579 99 G N 2.624 111.526 108.800 0.170 0.000 2.833 99 G HA2 -0.136 3.821 3.960 -0.005 0.000 0.210 99 G HA3 -0.136 3.821 3.960 -0.005 0.000 0.210 99 G C 1.335 176.294 174.900 0.097 0.000 1.139 99 G CA -0.076 45.086 45.100 0.103 0.000 0.771 99 G HN 0.604 nan 8.290 nan 0.000 0.535 100 F N 2.080 122.096 119.950 0.110 0.000 2.269 100 F HA 0.126 4.647 4.527 -0.009 0.000 0.301 100 F C -0.550 175.256 175.800 0.009 0.000 1.082 100 F CA 0.172 58.194 58.000 0.037 0.000 1.360 100 F CB -1.493 37.496 39.000 -0.017 0.000 1.041 100 F HN 0.017 nan 8.300 nan 0.000 0.512 101 P HA 0.262 nan 4.420 nan 0.000 0.242 101 P C 0.374 177.651 177.300 -0.038 0.000 1.197 101 P CA 1.134 64.136 63.100 -0.162 0.000 0.765 101 P CB -0.056 31.455 31.700 -0.315 0.000 0.936 102 G N -1.014 107.784 108.800 -0.004 0.000 2.541 102 G HA2 0.055 4.013 3.960 -0.005 0.000 0.686 102 G HA3 0.055 4.013 3.960 -0.005 0.000 0.686 102 G C 0.743 175.650 174.900 0.011 0.000 1.286 102 G CA -0.485 44.626 45.100 0.019 0.000 0.894 102 G HN 0.081 nan 8.290 nan 0.000 0.575 103 A N -0.257 122.576 122.820 0.022 0.000 1.902 103 A HA 0.053 4.370 4.320 -0.005 0.000 0.217 103 A C 2.169 179.760 177.584 0.012 0.000 1.181 103 A CA 2.676 54.725 52.037 0.020 0.000 0.623 103 A CB -0.613 18.402 19.000 0.025 0.000 0.818 103 A HN 1.445 nan 8.150 nan 0.000 0.443 104 D N -0.308 120.097 120.400 0.008 0.000 2.144 104 D HA -0.087 4.550 4.640 -0.005 0.000 0.200 104 D C 1.799 178.099 176.300 -0.000 0.000 0.978 104 D CA 1.599 55.602 54.000 0.005 0.000 0.833 104 D CB -0.913 39.890 40.800 0.004 0.000 0.961 104 D HN 0.290 nan 8.370 nan 0.000 0.470 105 S N -0.425 115.270 115.700 -0.010 0.000 2.402 105 S HA -0.046 4.421 4.470 -0.005 0.000 0.229 105 S C 2.152 176.744 174.600 -0.013 0.000 1.021 105 S CA 0.639 58.827 58.200 -0.020 0.000 0.974 105 S CB -0.119 63.052 63.200 -0.049 0.000 0.800 105 S HN 0.191 nan 8.310 nan 0.000 0.484 106 V N 1.509 121.419 119.914 -0.007 0.000 2.323 106 V HA -0.068 4.050 4.120 -0.005 0.000 0.244 106 V C 2.428 178.526 176.094 0.007 0.000 1.041 106 V CA 1.530 63.830 62.300 -0.000 0.000 1.025 106 V CB -0.522 31.304 31.823 0.006 0.000 0.656 106 V HN 0.359 nan 8.190 nan 0.000 0.451 107 R N 0.289 120.794 120.500 0.009 0.000 2.127 107 R HA -0.170 4.167 4.340 -0.005 0.000 0.238 107 R C 2.271 178.581 176.300 0.017 0.000 1.134 107 R CA 1.538 57.645 56.100 0.012 0.000 0.975 107 R CB -0.408 29.899 30.300 0.011 0.000 0.865 107 R HN 0.501 nan 8.270 nan 0.000 0.447 108 A N 0.211 123.041 122.820 0.015 0.000 1.940 108 A HA -0.204 4.113 4.320 -0.005 0.000 0.219 108 A C 2.403 180.009 177.584 0.036 0.000 1.176 108 A CA 1.691 53.740 52.037 0.021 0.000 0.631 108 A CB -0.805 18.202 19.000 0.012 0.000 0.814 108 A HN 0.586 nan 8.150 nan 0.000 0.446 109 C N -0.903 118.419 119.300 0.036 0.000 2.466 109 C HA 0.039 4.496 4.460 -0.005 0.000 0.278 109 C C 2.595 177.642 174.990 0.094 0.000 1.288 109 C CA 0.755 59.810 59.018 0.062 0.000 1.722 109 C CB -1.481 26.285 27.740 0.044 0.000 2.017 109 C HN 0.623 nan 8.230 nan 0.000 0.488 110 L N 1.417 122.672 121.223 0.053 0.000 2.079 110 L HA -0.170 4.167 4.340 -0.005 0.000 0.210 110 L C 2.378 179.272 176.870 0.040 0.000 1.081 110 L CA 1.367 56.229 54.840 0.037 0.000 0.752 110 L CB -0.803 41.262 42.059 0.009 0.000 0.896 110 L HN 0.426 nan 8.230 nan 0.000 0.433 111 N N -0.086 118.639 118.700 0.041 0.000 2.069 111 N HA -0.155 4.582 4.740 -0.005 0.000 0.191 111 N C 1.875 177.419 175.510 0.055 0.000 1.031 111 N CA 1.391 54.463 53.050 0.036 0.000 0.852 111 N CB -0.567 37.940 38.487 0.032 0.000 1.018 111 N HN 0.125 nan 8.380 nan 0.000 0.423 112 V N 1.492 121.467 119.914 0.101 0.000 2.358 112 V HA -0.146 3.971 4.120 -0.005 0.000 0.246 112 V C 2.420 178.609 176.094 0.157 0.000 1.047 112 V CA 1.680 64.075 62.300 0.158 0.000 1.035 112 V CB -1.011 30.949 31.823 0.228 0.000 0.658 112 V HN 0.292 nan 8.190 nan 0.000 0.452 113 A N 0.105 123.025 122.820 0.168 0.000 1.933 113 A HA -0.269 4.048 4.320 -0.005 0.000 0.218 113 A C 2.210 179.714 177.584 -0.133 0.000 1.175 113 A CA 2.100 54.091 52.037 -0.077 0.000 0.628 113 A CB -0.465 18.537 19.000 0.003 0.000 0.814 113 A HN 0.607 nan 8.150 nan 0.000 0.444 114 E N 0.186 120.356 120.200 -0.050 0.000 2.031 114 E HA -0.233 4.115 4.350 -0.005 0.000 0.193 114 E C 2.005 178.572 176.600 -0.055 0.000 0.994 114 E CA 1.685 58.053 56.400 -0.054 0.000 0.800 114 E CB -0.302 29.383 29.700 -0.025 0.000 0.752 114 E HN 0.700 nan 8.360 nan 0.000 0.447 115 E N -0.322 119.861 120.200 -0.028 0.000 2.058 115 E HA -0.221 4.126 4.350 -0.005 0.000 0.194 115 E C 1.726 178.301 176.600 -0.042 0.000 0.997 115 E CA 1.633 58.022 56.400 -0.019 0.000 0.801 115 E CB -0.109 29.599 29.700 0.012 0.000 0.746 115 E HN 0.389 nan 8.360 nan 0.000 0.450 116 M N -0.739 118.816 119.600 -0.075 0.000 2.495 116 M HA 0.182 4.659 4.480 -0.005 0.000 0.237 116 M C 0.938 177.126 176.300 -0.187 0.000 1.131 116 M CA 0.601 55.832 55.300 -0.115 0.000 1.032 116 M CB 1.051 33.587 32.600 -0.106 0.000 1.513 116 M HN 0.299 nan 8.290 nan 0.000 0.488 117 G N 2.160 110.847 108.800 -0.187 0.000 2.246 117 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.273 117 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.273 117 G C -0.099 174.644 174.900 -0.262 0.000 1.055 117 G CA -0.045 44.946 45.100 -0.181 0.000 0.851 117 G HN 0.336 nan 8.290 nan 0.000 0.500 118 R N -0.699 119.550 120.500 -0.418 0.000 3.055 118 R HA 0.785 5.122 4.340 -0.005 0.000 0.231 118 R C -0.110 175.991 176.300 -0.333 0.000 1.443 118 R CA -0.851 54.931 56.100 -0.530 0.000 1.063 118 R CB 0.601 30.112 30.300 -1.316 0.000 1.514 118 R HN 0.285 nan 8.270 nan 0.000 0.510 119 E N 0.479 120.563 120.200 -0.195 0.000 2.256 119 E HA 0.436 4.783 4.350 -0.005 0.000 0.267 119 E C -0.936 175.739 176.600 0.125 0.000 0.892 119 E CA -0.903 55.469 56.400 -0.047 0.000 0.775 119 E CB 2.816 32.498 29.700 -0.030 0.000 1.207 119 E HN 0.094 nan 8.360 nan 0.000 0.420 120 V N 2.935 122.874 119.914 0.041 0.000 2.495 120 V HA 0.405 4.522 4.120 -0.005 0.000 0.298 120 V C -0.854 175.220 176.094 -0.033 0.000 1.031 120 V CA -0.616 61.742 62.300 0.097 0.000 0.871 120 V CB 0.926 32.776 31.823 0.044 0.000 0.988 120 V HN 0.475 nan 8.190 nan 0.000 0.432 121 F N 4.619 124.535 119.950 -0.056 0.000 2.444 121 F HA 0.569 5.092 4.527 -0.006 0.000 0.342 121 F C -0.155 175.573 175.800 -0.120 0.000 1.121 121 F CA -0.673 57.273 58.000 -0.089 0.000 0.997 121 F CB 1.766 40.749 39.000 -0.028 0.000 1.130 121 F HN 0.291 nan 8.300 nan 0.000 0.454 122 L N 5.560 126.730 121.223 -0.089 0.000 2.265 122 L HA 0.467 4.805 4.340 -0.005 0.000 0.288 122 L C -0.919 176.003 176.870 0.087 0.000 1.058 122 L CA -0.627 54.187 54.840 -0.042 0.000 0.809 122 L CB 0.742 42.714 42.059 -0.145 0.000 1.179 122 L HN 0.519 nan 8.230 nan 0.000 0.429 123 L N 5.102 126.372 121.223 0.078 0.000 2.325 123 L HA 0.294 4.631 4.340 -0.005 0.000 0.284 123 L C 1.277 178.247 176.870 0.167 0.000 1.089 123 L CA 0.783 55.675 54.840 0.087 0.000 0.836 123 L CB 0.682 42.700 42.059 -0.068 0.000 1.184 123 L HN 0.910 nan 8.230 nan 0.000 0.444 124 T N 0.978 115.649 114.554 0.195 0.000 3.035 124 T HA 0.162 4.509 4.350 -0.005 0.000 0.259 124 T C 0.547 175.356 174.700 0.181 0.000 1.078 124 T CA 0.504 62.724 62.100 0.200 0.000 1.132 124 T CB 0.051 69.031 68.868 0.187 0.000 0.900 124 T HN 0.633 nan 8.240 nan 0.000 0.480 125 E N -0.573 119.725 120.200 0.164 0.000 2.388 125 E HA 0.510 4.857 4.350 -0.005 0.000 0.280 125 E C -1.765 174.925 176.600 0.151 0.000 1.019 125 E CA -0.802 55.688 56.400 0.150 0.000 0.806 125 E CB 1.726 31.482 29.700 0.093 0.000 1.246 125 E HN 0.233 nan 8.360 nan 0.000 0.443 126 M N 1.346 121.049 119.600 0.172 0.000 2.705 126 M HA 0.325 4.802 4.480 -0.005 0.000 0.311 126 M C 0.593 176.972 176.300 0.132 0.000 1.214 126 M CA -0.582 54.846 55.300 0.212 0.000 0.920 126 M CB 1.989 34.831 32.600 0.403 0.000 1.687 126 M HN 0.633 nan 8.290 nan 0.000 0.481 127 S N -1.809 113.988 115.700 0.161 0.000 2.523 127 S HA 0.098 4.566 4.470 -0.005 0.000 0.217 127 S C 0.446 175.081 174.600 0.059 0.000 0.996 127 S CA -0.536 57.707 58.200 0.071 0.000 0.921 127 S CB -0.405 62.833 63.200 0.063 0.000 0.829 127 S HN 0.778 nan 8.310 nan 0.000 0.495 128 H N 1.398 120.489 119.070 0.034 0.000 2.852 128 H HA 0.305 4.858 4.556 -0.005 0.000 0.362 128 H C -2.151 173.187 175.328 0.017 0.000 1.122 128 H CA -1.207 54.857 56.048 0.028 0.000 1.419 128 H CB -0.537 29.249 29.762 0.039 0.000 1.401 128 H HN -0.066 nan 8.280 nan 0.000 0.609 129 P HA -0.166 nan 4.420 nan 0.000 0.217 129 P C 1.769 178.950 177.300 -0.199 0.000 1.162 129 P CA 2.504 65.546 63.100 -0.098 0.000 0.901 129 P CB -0.451 31.239 31.700 -0.017 0.000 0.793 130 G N -0.445 108.245 108.800 -0.184 0.000 2.501 130 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.220 130 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.220 130 G C 1.553 176.271 174.900 -0.303 0.000 1.114 130 G CA 0.746 45.751 45.100 -0.159 0.000 0.757 130 G HN 0.382 nan 8.290 nan 0.000 0.559 131 A N 0.534 122.971 122.820 -0.638 0.000 2.070 131 A HA -0.037 4.280 4.320 -0.005 0.000 0.220 131 A C 2.152 179.618 177.584 -0.197 0.000 1.159 131 A CA 1.858 53.661 52.037 -0.389 0.000 0.656 131 A CB -0.235 18.531 19.000 -0.391 0.000 0.800 131 A HN 0.373 nan 8.150 nan 0.000 0.453 132 E N 0.249 120.326 120.200 -0.204 0.000 2.204 132 E HA -0.169 4.178 4.350 -0.005 0.000 0.194 132 E C 1.846 178.311 176.600 -0.225 0.000 0.989 132 E CA 1.181 57.480 56.400 -0.168 0.000 0.824 132 E CB -0.332 29.279 29.700 -0.148 0.000 0.756 132 E HN 0.714 nan 8.360 nan 0.000 0.477 133 M N -1.114 118.298 119.600 -0.313 0.000 2.065 133 M HA -0.165 4.312 4.480 -0.005 0.000 0.259 133 M C 1.478 177.259 176.300 -0.866 0.000 1.069 133 M CA 1.975 56.894 55.300 -0.637 0.000 1.110 133 M CB -0.219 31.936 32.600 -0.742 0.000 1.328 133 M HN 0.098 nan 8.290 nan 0.000 0.405 134 F N -2.319 117.580 119.950 -0.086 0.000 2.671 134 F HA 0.244 4.772 4.527 0.002 0.000 0.303 134 F C 1.820 177.576 175.800 -0.074 0.000 0.935 134 F CA -0.348 57.599 58.000 -0.089 0.000 1.136 134 F CB -0.058 38.860 39.000 -0.137 0.000 0.929 134 F HN -0.115 nan 8.300 nan 0.000 0.659 135 I N 0.733 121.362 120.570 0.099 0.000 2.179 135 I HA -0.306 3.862 4.170 -0.005 0.000 0.242 135 I C 2.607 178.762 176.117 0.062 0.000 1.088 135 I CA 1.700 63.050 61.300 0.083 0.000 1.357 135 I CB -0.413 37.645 38.000 0.097 0.000 1.051 135 I HN 0.257 nan 8.210 nan 0.000 0.409 136 Q N 1.027 120.834 119.800 0.010 0.000 2.096 136 Q HA -0.207 4.130 4.340 -0.005 0.000 0.204 136 Q C 2.162 178.169 176.000 0.011 0.000 0.982 136 Q CA 2.052 57.855 55.803 -0.001 0.000 0.850 136 Q CB -0.335 28.379 28.738 -0.040 0.000 0.901 136 Q HN 0.569 nan 8.270 nan 0.000 0.422 137 G N -0.582 108.224 108.800 0.010 0.000 2.509 137 G HA2 -0.071 3.886 3.960 -0.005 0.000 0.218 137 G HA3 -0.071 3.886 3.960 -0.005 0.000 0.218 137 G C 1.131 176.059 174.900 0.046 0.000 1.124 137 G CA 0.642 45.754 45.100 0.020 0.000 0.776 137 G HN 0.458 nan 8.290 nan 0.000 0.547 138 A N 0.090 122.952 122.820 0.070 0.000 2.303 138 A HA 0.700 5.017 4.320 -0.005 0.000 0.217 138 A C 2.460 180.100 177.584 0.093 0.000 1.205 138 A CA 1.194 53.284 52.037 0.088 0.000 0.875 138 A CB -0.117 18.954 19.000 0.118 0.000 0.910 138 A HN 0.467 nan 8.150 nan 0.000 0.501 139 A N 1.084 123.953 122.820 0.082 0.000 1.873 139 A HA -0.255 4.062 4.320 -0.005 0.000 0.218 139 A C 1.723 179.346 177.584 0.066 0.000 1.193 139 A CA 2.163 54.250 52.037 0.084 0.000 0.629 139 A CB -0.619 18.417 19.000 0.060 0.000 0.826 139 A HN 0.412 nan 8.150 nan 0.000 0.447 140 D N -0.389 120.035 120.400 0.040 0.000 2.123 140 D HA -0.128 4.509 4.640 -0.005 0.000 0.196 140 D C 1.996 178.319 176.300 0.038 0.000 0.992 140 D CA 1.499 55.514 54.000 0.024 0.000 0.833 140 D CB -0.436 40.369 40.800 0.009 0.000 0.954 140 D HN 0.670 nan 8.370 nan 0.000 0.455 141 E N 0.058 120.288 120.200 0.050 0.000 2.150 141 E HA -0.091 4.256 4.350 -0.005 0.000 0.193 141 E C 2.359 179.006 176.600 0.078 0.000 0.985 141 E CA 0.354 56.788 56.400 0.057 0.000 0.814 141 E CB 0.024 29.758 29.700 0.058 0.000 0.752 141 E HN 0.343 nan 8.360 nan 0.000 0.466 142 I N 1.227 121.857 120.570 0.100 0.000 2.252 142 I HA -0.240 3.927 4.170 -0.005 0.000 0.245 142 I C 2.588 178.793 176.117 0.146 0.000 1.102 142 I CA 0.849 62.227 61.300 0.130 0.000 1.385 142 I CB -0.267 37.831 38.000 0.163 0.000 1.064 142 I HN 0.054 nan 8.210 nan 0.000 0.414 143 A N 0.951 123.847 122.820 0.127 0.000 1.902 143 A HA -0.207 4.110 4.320 -0.005 0.000 0.217 143 A C 2.381 180.023 177.584 0.096 0.000 1.181 143 A CA 1.476 53.585 52.037 0.120 0.000 0.623 143 A CB -0.566 18.436 19.000 0.004 0.000 0.818 143 A HN 0.316 nan 8.150 nan 0.000 0.443 144 R N -1.195 119.340 120.500 0.059 0.000 2.096 144 R HA -0.107 4.230 4.340 -0.005 0.000 0.235 144 R C 2.342 178.687 176.300 0.076 0.000 1.127 144 R CA 1.559 57.688 56.100 0.048 0.000 0.968 144 R CB -0.473 29.847 30.300 0.033 0.000 0.861 144 R HN 0.723 nan 8.270 nan 0.000 0.440 145 M N 0.410 120.063 119.600 0.088 0.000 2.117 145 M HA -0.101 4.376 4.480 -0.005 0.000 0.262 145 M C 2.067 178.431 176.300 0.106 0.000 1.065 145 M CA 2.172 57.522 55.300 0.085 0.000 1.114 145 M CB -0.357 32.292 32.600 0.082 0.000 1.361 145 M HN 0.219 nan 8.290 nan 0.000 0.408 146 G N -0.187 108.713 108.800 0.166 0.000 2.421 146 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.216 146 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.216 146 G C 1.324 176.359 174.900 0.224 0.000 1.171 146 G CA 1.117 46.342 45.100 0.208 0.000 0.775 146 G HN 0.411 nan 8.290 nan 0.000 0.543 147 V N 1.504 121.555 119.914 0.229 0.000 2.343 147 V HA -0.152 3.966 4.120 -0.005 0.000 0.247 147 V C 2.462 178.612 176.094 0.094 0.000 1.051 147 V CA 2.144 64.539 62.300 0.157 0.000 1.036 147 V CB -0.426 31.438 31.823 0.068 0.000 0.654 147 V HN 0.274 nan 8.190 nan 0.000 0.451 148 D N -0.106 120.339 120.400 0.075 0.000 2.264 148 D HA -0.054 4.583 4.640 -0.005 0.000 0.208 148 D C 1.735 178.062 176.300 0.045 0.000 0.966 148 D CA 0.983 55.013 54.000 0.051 0.000 0.864 148 D CB -0.026 40.800 40.800 0.043 0.000 0.933 148 D HN 0.368 nan 8.370 nan 0.000 0.499 149 L N -0.858 120.396 121.223 0.052 0.000 2.607 149 L HA 0.231 4.569 4.340 -0.005 0.000 0.228 149 L C 1.296 178.182 176.870 0.027 0.000 1.123 149 L CA 0.150 55.010 54.840 0.035 0.000 0.890 149 L CB 0.237 42.313 42.059 0.030 0.000 1.103 149 L HN 0.073 nan 8.230 nan 0.000 0.468 150 G N 0.350 109.175 108.800 0.042 0.000 2.136 150 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.242 150 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.242 150 G C 0.268 175.176 174.900 0.015 0.000 0.989 150 G CA 0.053 45.172 45.100 0.031 0.000 0.682 150 G HN 0.099 nan 8.290 nan 0.000 0.522 151 V N 0.910 120.831 119.914 0.012 0.000 2.585 151 V HA 0.231 4.348 4.120 -0.005 0.000 0.296 151 V C 1.422 177.481 176.094 -0.058 0.000 1.035 151 V CA 0.619 62.854 62.300 -0.109 0.000 1.084 151 V CB 1.422 33.095 31.823 -0.251 0.000 0.953 151 V HN 0.256 nan 8.190 nan 0.000 0.483 152 K N 2.361 122.679 120.400 -0.137 0.000 2.367 152 K HA 0.236 4.554 4.320 -0.005 0.000 0.195 152 K C 0.185 176.761 176.600 -0.040 0.000 1.060 152 K CA 0.236 56.518 56.287 -0.007 0.000 1.022 152 K CB 0.302 32.777 32.500 -0.041 0.000 0.894 152 K HN 0.590 nan 8.250 nan 0.000 0.540 153 N N 0.649 119.099 118.700 -0.417 0.000 2.342 153 N HA 0.279 5.016 4.740 -0.005 0.000 0.293 153 N C -1.004 174.122 175.510 -0.639 0.000 1.026 153 N CA -0.328 52.393 53.050 -0.547 0.000 0.857 153 N CB 1.356 38.995 38.487 -1.413 0.000 1.256 153 N HN -0.134 nan 8.380 nan 0.000 0.484 154 Y N -0.531 119.771 120.300 0.004 0.000 2.576 154 Y HA 0.503 5.050 4.550 -0.005 0.000 0.346 154 Y C -0.157 175.884 175.900 0.235 0.000 1.018 154 Y CA -0.952 57.223 58.100 0.125 0.000 1.050 154 Y CB 1.759 40.255 38.460 0.059 0.000 1.280 154 Y HN 0.082 nan 8.280 nan 0.000 0.474 155 V N 1.660 121.774 119.914 0.333 0.000 2.444 155 V HA 0.881 4.999 4.120 -0.005 0.000 0.294 155 V C -0.037 176.154 176.094 0.161 0.000 1.022 155 V CA -0.577 61.851 62.300 0.213 0.000 0.850 155 V CB 1.371 33.277 31.823 0.138 0.000 0.992 155 V HN 0.935 nan 8.190 nan 0.000 0.426 156 G N 4.777 113.645 108.800 0.112 0.000 2.605 156 G HA2 0.808 4.765 3.960 -0.005 0.000 0.296 156 G HA3 0.808 4.765 3.960 -0.005 0.000 0.296 156 G C -3.171 171.762 174.900 0.055 0.000 1.304 156 G CA -1.611 43.538 45.100 0.081 0.000 0.941 156 G HN 0.494 nan 8.290 nan 0.000 0.475 157 P HA 0.245 nan 4.420 nan 0.000 0.274 157 P C 0.138 177.449 177.300 0.019 0.000 1.246 157 P CA -0.225 62.896 63.100 0.036 0.000 0.795 157 P CB 2.035 33.755 31.700 0.034 0.000 1.006 158 S N -0.630 115.082 115.700 0.020 0.000 2.524 158 S HA -0.034 4.433 4.470 -0.005 0.000 0.222 158 S C 1.817 176.424 174.600 0.011 0.000 1.040 158 S CA 0.734 58.945 58.200 0.019 0.000 0.915 158 S CB -0.856 62.358 63.200 0.023 0.000 0.831 158 S HN 0.694 nan 8.310 nan 0.000 0.492 159 T N 1.588 116.147 114.554 0.009 0.000 2.721 159 T HA -0.131 4.216 4.350 -0.005 0.000 0.268 159 T C 0.756 175.452 174.700 -0.006 0.000 1.038 159 T CA 1.079 63.181 62.100 0.003 0.000 1.145 159 T CB -0.323 68.547 68.868 0.003 0.000 0.858 159 T HN 0.244 nan 8.240 nan 0.000 0.459 160 R N 1.593 122.082 120.500 -0.017 0.000 2.358 160 R HA 0.344 4.681 4.340 -0.005 0.000 0.309 160 R C -2.335 173.931 176.300 -0.056 0.000 1.026 160 R CA -2.175 53.905 56.100 -0.033 0.000 0.909 160 R CB 1.759 32.034 30.300 -0.041 0.000 1.153 160 R HN 0.146 nan 8.270 nan 0.000 0.515 161 P HA -0.293 nan 4.420 nan 0.000 0.216 161 P C 1.194 178.352 177.300 -0.236 0.000 1.157 161 P CA 1.298 64.354 63.100 -0.072 0.000 0.880 161 P CB 0.297 32.013 31.700 0.025 0.000 0.791 162 E N 0.086 120.184 120.200 -0.170 0.000 2.265 162 E HA -0.206 4.142 4.350 -0.005 0.000 0.196 162 E C 1.769 178.236 176.600 -0.221 0.000 0.996 162 E CA 1.333 57.610 56.400 -0.205 0.000 0.832 162 E CB -0.642 28.992 29.700 -0.109 0.000 0.756 162 E HN 0.151 nan 8.360 nan 0.000 0.491 163 R N 0.094 120.491 120.500 -0.170 0.000 2.119 163 R HA 0.118 4.456 4.340 -0.005 0.000 0.222 163 R C 2.276 178.471 176.300 -0.175 0.000 1.088 163 R CA 0.539 56.556 56.100 -0.137 0.000 0.984 163 R CB -0.603 29.648 30.300 -0.082 0.000 0.884 163 R HN 0.188 nan 8.270 nan 0.000 0.447 164 L N -0.042 121.042 121.223 -0.232 0.000 2.156 164 L HA 0.007 4.345 4.340 -0.005 0.000 0.208 164 L C 2.065 178.684 176.870 -0.417 0.000 1.095 164 L CA 1.591 56.289 54.840 -0.236 0.000 0.770 164 L CB -0.697 41.266 42.059 -0.160 0.000 0.914 164 L HN 0.151 nan 8.230 nan 0.000 0.439 165 S N -0.848 114.390 115.700 -0.770 0.000 2.368 165 S HA -0.214 4.253 4.470 -0.005 0.000 0.224 165 S C 2.261 176.667 174.600 -0.323 0.000 1.029 165 S CA 1.213 58.889 58.200 -0.874 0.000 0.988 165 S CB -0.258 62.365 63.200 -0.962 0.000 0.838 165 S HN 0.464 nan 8.310 nan 0.000 0.462 166 R N 1.309 121.662 120.500 -0.246 0.000 2.081 166 R HA 0.136 4.473 4.340 -0.005 0.000 0.235 166 R C 2.257 178.487 176.300 -0.116 0.000 1.131 166 R CA 1.587 57.604 56.100 -0.139 0.000 0.960 166 R CB -1.177 29.057 30.300 -0.111 0.000 0.856 166 R HN 0.513 nan 8.270 nan 0.000 0.436 167 L N 0.179 121.326 121.223 -0.126 0.000 2.017 167 L HA -0.169 4.168 4.340 -0.005 0.000 0.208 167 L C 2.442 179.234 176.870 -0.129 0.000 1.073 167 L CA 1.863 56.635 54.840 -0.114 0.000 0.745 167 L CB -0.348 41.656 42.059 -0.091 0.000 0.894 167 L HN 0.215 nan 8.230 nan 0.000 0.432 168 R N 0.528 120.970 120.500 -0.096 0.000 2.105 168 R HA -0.259 4.078 4.340 -0.005 0.000 0.239 168 R C 1.984 178.258 176.300 -0.044 0.000 1.135 168 R CA 1.975 58.049 56.100 -0.043 0.000 0.967 168 R CB -0.427 29.922 30.300 0.082 0.000 0.861 168 R HN 0.388 nan 8.270 nan 0.000 0.442 169 E N -0.072 120.100 120.200 -0.047 0.000 2.077 169 E HA -0.118 4.230 4.350 -0.005 0.000 0.193 169 E C 1.832 178.401 176.600 -0.052 0.000 0.989 169 E CA 1.842 58.222 56.400 -0.034 0.000 0.800 169 E CB -0.195 29.483 29.700 -0.036 0.000 0.746 169 E HN 0.489 nan 8.360 nan 0.000 0.452 170 I N 0.938 121.461 120.570 -0.079 0.000 2.202 170 I HA -0.196 3.971 4.170 -0.005 0.000 0.242 170 I C 2.389 178.432 176.117 -0.124 0.000 1.091 170 I CA 1.200 62.447 61.300 -0.088 0.000 1.368 170 I CB -0.386 37.559 38.000 -0.092 0.000 1.058 170 I HN 0.287 nan 8.210 nan 0.000 0.410 171 I N -1.056 119.388 120.570 -0.211 0.000 3.251 171 I HA 0.319 4.486 4.170 -0.005 0.000 0.277 171 I C 1.048 177.087 176.117 -0.130 0.000 1.268 171 I CA 0.385 61.512 61.300 -0.287 0.000 1.449 171 I CB -0.831 36.771 38.000 -0.664 0.000 1.083 171 I HN 0.249 nan 8.210 nan 0.000 0.464 172 G N 1.675 110.429 108.800 -0.078 0.000 2.781 172 G HA2 -0.206 3.752 3.960 -0.005 0.000 0.683 172 G HA3 -0.206 3.752 3.960 -0.005 0.000 0.683 172 G C 0.046 174.943 174.900 -0.005 0.000 1.390 172 G CA -0.044 45.041 45.100 -0.026 0.000 0.850 172 G HN 0.281 nan 8.290 nan 0.000 0.557 173 Q N -0.257 119.552 119.800 0.014 0.000 2.297 173 Q HA -0.018 4.319 4.340 -0.005 0.000 0.204 173 Q C 1.930 177.956 176.000 0.043 0.000 0.962 173 Q CA 1.772 57.592 55.803 0.028 0.000 0.879 173 Q CB -0.049 28.704 28.738 0.025 0.000 0.947 173 Q HN 0.674 nan 8.270 nan 0.000 0.462 174 D N 0.517 120.943 120.400 0.043 0.000 2.194 174 D HA -0.014 4.623 4.640 -0.005 0.000 0.204 174 D C 0.407 176.765 176.300 0.096 0.000 0.964 174 D CA 0.372 54.408 54.000 0.060 0.000 0.846 174 D CB 0.048 40.876 40.800 0.046 0.000 0.962 174 D HN -0.027 nan 8.370 nan 0.000 0.490 175 S N 0.219 115.979 115.700 0.099 0.000 2.573 175 S HA 0.085 4.553 4.470 -0.005 0.000 0.277 175 S C -0.061 174.674 174.600 0.224 0.000 1.346 175 S CA -0.443 57.861 58.200 0.173 0.000 1.034 175 S CB 0.475 63.763 63.200 0.146 0.000 0.879 175 S HN 0.082 nan 8.310 nan 0.000 0.528 176 F N 2.594 122.604 119.950 0.101 0.000 2.410 176 F HA 0.602 5.126 4.527 -0.005 0.000 0.349 176 F C -0.623 175.277 175.800 0.167 0.000 1.117 176 F CA -1.067 56.984 58.000 0.085 0.000 1.104 176 F CB 0.708 39.709 39.000 0.003 0.000 1.122 176 F HN 0.335 nan 8.300 nan 0.000 0.483 177 L N 8.737 129.757 121.223 -0.338 0.000 2.381 177 L HA 0.647 4.984 4.340 -0.005 0.000 0.274 177 L C -1.190 175.512 176.870 -0.281 0.000 0.988 177 L CA -0.701 54.052 54.840 -0.146 0.000 0.824 177 L CB 1.488 43.524 42.059 -0.039 0.000 1.263 177 L HN 0.575 nan 8.230 nan 0.000 0.410 178 I N 0.829 121.363 120.570 -0.061 0.000 2.646 178 I HA 0.867 5.034 4.170 -0.005 0.000 0.299 178 I C -0.804 175.320 176.117 0.013 0.000 1.036 178 I CA -0.418 60.850 61.300 -0.055 0.000 1.074 178 I CB 2.362 40.369 38.000 0.011 0.000 1.258 178 I HN 0.547 nan 8.210 nan 0.000 0.430 179 S N 4.481 120.181 115.700 0.000 0.000 2.548 179 S HA 0.579 5.046 4.470 -0.005 0.000 0.276 179 S C -2.594 172.013 174.600 0.011 0.000 1.129 179 S CA -0.913 57.298 58.200 0.018 0.000 0.931 179 S CB 2.112 65.327 63.200 0.025 0.000 1.068 179 S HN 0.529 nan 8.310 nan 0.000 0.480 191 E N 0.526 120.736 120.200 0.015 0.000 2.299 191 E HA 0.050 4.397 4.350 -0.005 0.000 0.193 191 E C 2.154 178.800 176.600 0.076 0.000 0.998 191 E CA 1.386 57.804 56.400 0.031 0.000 0.851 191 E CB 0.070 29.810 29.700 0.066 0.000 0.795 191 E HN 0.356 nan 8.360 nan 0.000 0.492 192 T N 1.257 115.858 114.554 0.078 0.000 2.746 192 T HA -0.118 4.229 4.350 -0.005 0.000 0.267 192 T C 1.602 176.353 174.700 0.086 0.000 1.039 192 T CA 0.880 63.047 62.100 0.112 0.000 1.142 192 T CB -0.090 68.815 68.868 0.061 0.000 0.866 192 T HN 0.209 nan 8.240 nan 0.000 0.444 193 L N 0.502 121.734 121.223 0.015 0.000 2.622 193 L HA 0.075 4.412 4.340 -0.005 0.000 0.233 193 L C 2.522 179.334 176.870 -0.097 0.000 1.156 193 L CA 0.555 55.380 54.840 -0.024 0.000 0.866 193 L CB -0.356 41.689 42.059 -0.023 0.000 0.980 193 L HN 0.164 nan 8.230 nan 0.000 0.448 194 R N -0.856 119.531 120.500 -0.188 0.000 2.189 194 R HA -0.032 4.305 4.340 -0.005 0.000 0.218 194 R C 1.408 177.288 176.300 -0.701 0.000 1.074 194 R CA 1.214 57.024 56.100 -0.483 0.000 0.991 194 R CB 0.089 29.970 30.300 -0.698 0.000 0.883 194 R HN 0.301 nan 8.270 nan 0.000 0.457 195 F N -0.910 119.025 119.950 -0.025 0.000 2.619 195 F HA 0.360 4.884 4.527 -0.004 0.000 0.281 195 F C 0.922 176.692 175.800 -0.050 0.000 1.065 195 F CA -0.559 57.421 58.000 -0.033 0.000 1.304 195 F CB 0.113 39.094 39.000 -0.031 0.000 1.059 195 F HN -0.163 nan 8.300 nan 0.000 0.648 196 A N 0.525 123.412 122.820 0.112 0.000 2.316 196 A HA 0.264 4.581 4.320 -0.005 0.000 0.284 196 A C 0.678 178.222 177.584 -0.067 0.000 1.115 196 A CA -0.342 51.696 52.037 0.002 0.000 0.812 196 A CB 0.232 19.234 19.000 0.004 0.000 1.064 196 A HN 0.239 nan 8.150 nan 0.000 0.489 197 D N 0.292 120.581 120.400 -0.185 0.000 2.249 197 D HA 0.245 4.882 4.640 -0.005 0.000 0.205 197 D C 0.620 176.856 176.300 -0.107 0.000 0.962 197 D CA 1.709 55.602 54.000 -0.178 0.000 0.860 197 D CB 0.345 40.905 40.800 -0.400 0.000 0.955 197 D HN 0.678 nan 8.370 nan 0.000 0.505 198 A N 0.552 123.284 122.820 -0.147 0.000 2.594 198 A HA 0.593 4.910 4.320 -0.005 0.000 0.295 198 A C -0.953 176.615 177.584 -0.028 0.000 1.071 198 A CA -0.802 51.216 52.037 -0.032 0.000 0.685 198 A CB 1.249 20.282 19.000 0.055 0.000 1.285 198 A HN 0.107 nan 8.150 nan 0.000 0.405 199 I N -0.935 119.636 120.570 0.001 0.000 2.562 199 I HA 0.761 4.929 4.170 -0.005 0.000 0.301 199 I C -0.925 175.194 176.117 0.003 0.000 1.003 199 I CA -0.921 60.380 61.300 0.001 0.000 1.127 199 I CB 1.669 39.670 38.000 0.003 0.000 1.304 199 I HN 0.461 nan 8.210 nan 0.000 0.446 200 I N 5.642 126.210 120.570 -0.002 0.000 2.339 200 I HA 0.440 4.607 4.170 -0.005 0.000 0.290 200 I C -0.594 175.521 176.117 -0.003 0.000 0.994 200 I CA -0.827 60.471 61.300 -0.004 0.000 1.191 200 I CB 1.686 39.677 38.000 -0.015 0.000 1.343 200 I HN 0.342 nan 8.210 nan 0.000 0.458 201 V N 5.530 125.443 119.914 -0.002 0.000 2.540 201 V HA 0.660 4.778 4.120 -0.005 0.000 0.302 201 V C 0.539 176.627 176.094 -0.010 0.000 1.035 201 V CA -0.237 62.051 62.300 -0.021 0.000 0.873 201 V CB 1.436 33.236 31.823 -0.038 0.000 0.992 201 V HN 0.963 nan 8.190 nan 0.000 0.428 202 G N 2.885 111.653 108.800 -0.053 0.000 2.560 202 G HA2 0.153 4.111 3.960 -0.005 0.000 0.212 202 G HA3 0.153 4.111 3.960 -0.005 0.000 0.212 202 G C 1.046 175.520 174.900 -0.711 0.000 2.038 202 G CA -0.212 44.857 45.100 -0.052 0.000 0.728 202 G HN 0.523 nan 8.290 nan 0.000 0.784 203 R N 0.498 120.459 120.500 -0.897 0.000 2.134 203 R HA -0.151 4.186 4.340 -0.005 0.000 0.248 203 R C 2.746 178.680 176.300 -0.610 0.000 1.143 203 R CA 1.764 57.230 56.100 -1.057 0.000 0.957 203 R CB -0.656 29.410 30.300 -0.391 0.000 0.867 203 R HN 0.379 nan 8.270 nan 0.000 0.441 204 S N 0.002 115.494 115.700 -0.348 0.000 2.441 204 S HA -0.142 4.325 4.470 -0.005 0.000 0.242 204 S C 1.675 176.150 174.600 -0.207 0.000 1.018 204 S CA 1.182 59.254 58.200 -0.214 0.000 0.988 204 S CB -0.040 63.073 63.200 -0.144 0.000 0.778 204 S HN 0.269 nan 8.310 nan 0.000 0.498 205 I N -0.510 119.902 120.570 -0.263 0.000 3.196 205 I HA 0.056 4.223 4.170 -0.005 0.000 0.248 205 I C 2.000 178.057 176.117 -0.100 0.000 1.105 205 I CA 0.557 61.763 61.300 -0.156 0.000 1.482 205 I CB -0.536 37.411 38.000 -0.088 0.000 1.400 205 I HN 0.416 nan 8.210 nan 0.000 0.464 206 Y N 0.952 121.245 120.300 -0.012 0.000 2.497 206 Y HA 0.088 4.635 4.550 -0.005 0.000 0.292 206 Y C 1.770 177.672 175.900 0.003 0.000 1.137 206 Y CA 0.836 58.936 58.100 -0.000 0.000 1.285 206 Y CB -0.928 37.539 38.460 0.011 0.000 0.991 206 Y HN 0.076 nan 8.280 nan 0.000 0.556 207 L N 0.169 121.370 121.223 -0.037 0.000 2.590 207 L HA 0.438 4.775 4.340 -0.005 0.000 0.227 207 L C 1.509 178.377 176.870 -0.003 0.000 1.099 207 L CA -0.055 54.812 54.840 0.046 0.000 0.872 207 L CB -0.288 41.758 42.059 -0.021 0.000 1.088 207 L HN 0.262 nan 8.230 nan 0.000 0.479 208 A N 0.264 123.057 122.820 -0.045 0.000 2.448 208 A HA -0.047 4.270 4.320 -0.005 0.000 0.239 208 A C 0.710 178.290 177.584 -0.007 0.000 1.080 208 A CA 0.018 52.033 52.037 -0.037 0.000 0.779 208 A CB 0.143 19.109 19.000 -0.058 0.000 1.026 208 A HN 0.244 nan 8.150 nan 0.000 0.499 209 D N -0.295 120.101 120.400 -0.007 0.000 2.190 209 D HA -0.093 4.544 4.640 -0.005 0.000 0.200 209 D C 0.444 176.747 176.300 0.006 0.000 0.992 209 D CA 2.305 56.307 54.000 0.003 0.000 0.854 209 D CB -0.032 40.768 40.800 -0.001 0.000 0.936 209 D HN 0.580 nan 8.370 nan 0.000 0.462 210 N N -1.027 117.671 118.700 -0.003 0.000 2.581 210 N HA 0.141 4.878 4.740 -0.005 0.000 0.279 210 N C -2.205 173.296 175.510 -0.015 0.000 1.124 210 N CA -1.594 51.456 53.050 0.000 0.000 0.833 210 N CB 1.711 40.197 38.487 -0.001 0.000 1.338 210 N HN -0.280 nan 8.380 nan 0.000 0.533 211 P HA -0.164 nan 4.420 nan 0.000 0.216 211 P C 0.931 178.197 177.300 -0.058 0.000 1.150 211 P CA 1.024 64.114 63.100 -0.017 0.000 0.837 211 P CB 0.323 32.041 31.700 0.030 0.000 0.786 212 A N 1.023 123.833 122.820 -0.016 0.000 1.865 212 A HA -0.094 4.224 4.320 -0.005 0.000 0.217 212 A C 2.592 180.070 177.584 -0.178 0.000 1.191 212 A CA 2.517 54.544 52.037 -0.017 0.000 0.623 212 A CB -1.646 17.428 19.000 0.124 0.000 0.826 212 A HN 0.241 nan 8.150 nan 0.000 0.444 213 A N -0.333 122.433 122.820 -0.089 0.000 1.933 213 A HA 0.150 4.467 4.320 -0.005 0.000 0.218 213 A C 2.495 179.988 177.584 -0.151 0.000 1.175 213 A CA 2.179 54.156 52.037 -0.099 0.000 0.628 213 A CB -1.001 17.972 19.000 -0.045 0.000 0.814 213 A HN 1.095 nan 8.150 nan 0.000 0.444 214 A N -0.157 122.578 122.820 -0.141 0.000 1.877 214 A HA 0.155 4.473 4.320 -0.005 0.000 0.216 214 A C 2.508 179.971 177.584 -0.202 0.000 1.186 214 A CA 2.146 54.099 52.037 -0.141 0.000 0.620 214 A CB -0.991 17.940 19.000 -0.114 0.000 0.822 214 A HN 1.036 nan 8.150 nan 0.000 0.443 215 A N -0.290 122.348 122.820 -0.304 0.000 1.898 215 A HA 0.239 4.556 4.320 -0.005 0.000 0.216 215 A C 2.504 179.759 177.584 -0.548 0.000 1.181 215 A CA 1.890 53.682 52.037 -0.409 0.000 0.620 215 A CB -1.003 17.696 19.000 -0.502 0.000 0.819 215 A HN 1.034 nan 8.150 nan 0.000 0.442 216 A N -0.340 122.029 122.820 -0.751 0.000 1.902 216 A HA 0.093 4.410 4.320 -0.005 0.000 0.217 216 A C 2.397 179.872 177.584 -0.182 0.000 1.181 216 A CA 1.986 53.739 52.037 -0.475 0.000 0.623 216 A CB -1.382 17.460 19.000 -0.263 0.000 0.818 216 A HN 0.714 nan 8.150 nan 0.000 0.443 217 G N -0.014 108.690 108.800 -0.160 0.000 2.418 217 G HA2 -0.179 3.779 3.960 -0.005 0.000 0.217 217 G HA3 -0.179 3.779 3.960 -0.005 0.000 0.217 217 G C 1.531 176.386 174.900 -0.075 0.000 1.158 217 G CA 1.089 46.136 45.100 -0.089 0.000 0.771 217 G HN 0.482 nan 8.290 nan 0.000 0.545 218 I N 0.608 121.120 120.570 -0.097 0.000 2.163 218 I HA -0.172 3.995 4.170 -0.005 0.000 0.243 218 I C 2.690 178.782 176.117 -0.042 0.000 1.085 218 I CA 0.989 62.248 61.300 -0.068 0.000 1.347 218 I CB -0.251 37.703 38.000 -0.077 0.000 1.044 218 I HN 0.148 nan 8.210 nan 0.000 0.408 219 I N 0.581 121.125 120.570 -0.043 0.000 2.226 219 I HA -0.275 3.892 4.170 -0.005 0.000 0.245 219 I C 2.415 178.539 176.117 0.011 0.000 1.100 219 I CA 1.481 62.784 61.300 0.005 0.000 1.374 219 I CB -0.493 37.539 38.000 0.054 0.000 1.057 219 I HN 0.273 nan 8.210 nan 0.000 0.413 220 E N 0.592 120.793 120.200 0.001 0.000 2.118 220 E HA -0.185 4.163 4.350 -0.005 0.000 0.195 220 E C 2.243 178.843 176.600 -0.000 0.000 0.992 220 E CA 1.489 57.892 56.400 0.007 0.000 0.804 220 E CB -0.101 29.599 29.700 0.001 0.000 0.741 220 E HN 0.390 nan 8.360 nan 0.000 0.458 221 S N 0.507 116.202 115.700 -0.009 0.000 2.447 221 S HA -0.045 4.422 4.470 -0.005 0.000 0.233 221 S C 1.177 175.774 174.600 -0.005 0.000 1.006 221 S CA 0.494 58.688 58.200 -0.009 0.000 0.957 221 S CB -0.062 63.129 63.200 -0.015 0.000 0.773 221 S HN 0.140 nan 8.310 nan 0.000 0.507 222 I N 0.000 120.569 120.570 -0.001 0.000 2.984 222 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 222 I CA 0.000 61.301 61.300 0.002 0.000 1.566 222 I CB 0.000 38.005 38.000 0.008 0.000 1.214 222 I HN 0.000 nan 8.210 nan 0.000 0.494