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 3m43_1_B DATA FIRST_RESID 5 DATA SEQUENCE RVDVMDVMNR LILAMDLMNR DDALRVTGEV REYIDTVKIG YPLVLSEGMD DATA SEQUENCE IIAEFRKRFG CRIIADFKVA DIPETNEKIC RATFKAGADA IIVHGFPGAD DATA SEQUENCE SVRACLNVAE EMGREVFLLT EMSHPGAEMF IQGAADEIAR MGVDLGVKNY DATA SEQUENCE VGPSTRPERL SRLREIIGQD SFLISPXXXX XXXXXXXTLR FADAAIVGRS DATA SEQUENCE IYLADNPAAA AAGIIESIK 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 0.014 0.000 0.893 5 R CA 0.000 56.124 56.100 0.040 0.000 0.921 5 R CB 0.000 30.331 30.300 0.052 0.000 0.687 6 V N 1.436 121.352 119.914 0.002 0.000 2.490 6 V HA -0.153 3.971 4.120 0.008 0.000 0.250 6 V C 0.987 177.062 176.094 -0.031 0.000 1.061 6 V CA 2.624 64.916 62.300 -0.013 0.000 1.064 6 V CB -0.078 31.739 31.823 -0.010 0.000 0.670 6 V HN 0.880 nan 8.190 nan 0.000 0.461 7 D N 0.210 120.592 120.400 -0.029 0.000 2.328 7 D HA 0.047 4.692 4.640 0.008 0.000 0.221 7 D C 0.465 176.718 176.300 -0.078 0.000 1.072 7 D CA 0.771 54.744 54.000 -0.046 0.000 0.850 7 D CB -0.164 40.618 40.800 -0.031 0.000 0.922 7 D HN 0.485 nan 8.370 nan 0.000 0.516 8 V N -2.449 117.405 119.914 -0.100 0.000 3.046 8 V HA 0.587 4.712 4.120 0.008 0.000 0.316 8 V C 0.489 176.387 176.094 -0.328 0.000 1.104 8 V CA -1.509 60.661 62.300 -0.216 0.000 1.006 8 V CB 1.710 33.432 31.823 -0.168 0.000 1.058 8 V HN 0.106 nan 8.190 nan 0.000 0.440 9 M N 0.819 120.082 119.600 -0.562 0.000 2.252 9 M HA 0.401 4.886 4.480 0.008 0.000 0.333 9 M C -0.241 175.827 176.300 -0.387 0.000 1.111 9 M CA 0.428 55.459 55.300 -0.448 0.000 1.140 9 M CB 0.148 32.502 32.600 -0.411 0.000 1.538 9 M HN 0.780 nan 8.290 nan 0.000 0.448 10 D N 2.982 123.286 120.400 -0.160 0.000 2.373 10 D HA 0.349 4.994 4.640 0.008 0.000 0.227 10 D C -1.387 174.919 176.300 0.011 0.000 1.091 10 D CA -0.328 53.646 54.000 -0.043 0.000 0.840 10 D CB 1.433 42.222 40.800 -0.018 0.000 1.060 10 D HN 0.522 nan 8.370 nan 0.000 0.502 11 V N 5.965 125.938 119.914 0.097 0.000 2.364 11 V HA 0.170 4.295 4.120 0.008 0.000 0.272 11 V C 0.922 177.077 176.094 0.102 0.000 1.036 11 V CA -0.646 61.730 62.300 0.127 0.000 0.880 11 V CB 1.239 33.204 31.823 0.236 0.000 0.991 11 V HN 0.603 nan 8.190 nan 0.000 0.460 12 M N 5.906 125.551 119.600 0.074 0.000 2.284 12 M HA 0.058 4.543 4.480 0.008 0.000 0.351 12 M C 0.959 177.306 176.300 0.078 0.000 1.443 12 M CA 0.675 56.014 55.300 0.066 0.000 1.031 12 M CB -0.274 32.359 32.600 0.055 0.000 1.893 12 M HN 0.836 nan 8.290 nan 0.000 0.456 13 N N 3.550 122.295 118.700 0.074 0.000 2.713 13 N HA -0.242 4.503 4.740 0.008 0.000 0.251 13 N C -0.476 175.075 175.510 0.068 0.000 1.117 13 N CA 1.513 54.607 53.050 0.073 0.000 0.770 13 N CB -1.060 37.482 38.487 0.092 0.000 1.137 13 N HN 0.897 nan 8.380 nan 0.000 0.566 14 R N -2.551 117.998 120.500 0.082 0.000 3.758 14 R HA -0.213 4.132 4.340 0.008 0.000 0.299 14 R C -0.420 175.919 176.300 0.064 0.000 1.182 14 R CA 1.034 57.184 56.100 0.083 0.000 0.809 14 R CB -1.592 28.744 30.300 0.060 0.000 1.249 14 R HN 0.295 nan 8.270 nan 0.000 0.497 15 L N 0.860 122.123 121.223 0.066 0.000 2.404 15 L HA 0.519 4.864 4.340 0.008 0.000 0.272 15 L C -0.513 176.387 176.870 0.049 0.000 0.980 15 L CA -0.595 54.273 54.840 0.047 0.000 0.836 15 L CB 1.535 43.617 42.059 0.040 0.000 1.238 15 L HN 0.092 nan 8.230 nan 0.000 0.408 16 I N 5.319 125.910 120.570 0.034 0.000 2.336 16 I HA 0.278 4.452 4.170 0.008 0.000 0.292 16 I C -0.525 175.597 176.117 0.009 0.000 0.991 16 I CA -0.848 60.462 61.300 0.018 0.000 1.227 16 I CB 1.696 39.696 38.000 -0.000 0.000 1.366 16 I HN 0.483 nan 8.210 nan 0.000 0.466 17 L N 7.367 128.596 121.223 0.009 0.000 2.313 17 L HA 0.435 4.780 4.340 0.008 0.000 0.282 17 L C 0.411 177.288 176.870 0.011 0.000 1.092 17 L CA 0.100 54.957 54.840 0.027 0.000 0.831 17 L CB 0.815 42.896 42.059 0.037 0.000 1.159 17 L HN 0.687 nan 8.230 nan 0.000 0.442 18 A N 6.341 129.193 122.820 0.054 0.000 2.539 18 A HA 0.370 4.695 4.320 0.008 0.000 0.306 18 A C 0.152 177.789 177.584 0.089 0.000 1.392 18 A CA -0.463 51.604 52.037 0.051 0.000 1.060 18 A CB -0.547 18.502 19.000 0.081 0.000 1.134 18 A HN 0.770 nan 8.150 nan 0.000 0.542 19 M N 3.011 122.589 119.600 -0.038 0.000 2.725 19 M HA 0.230 4.715 4.480 0.008 0.000 0.322 19 M C -0.579 175.599 176.300 -0.203 0.000 1.393 19 M CA -0.644 54.585 55.300 -0.118 0.000 1.452 19 M CB -0.455 32.099 32.600 -0.077 0.000 1.242 19 M HN 0.492 nan 8.290 nan 0.000 0.487 20 D N 3.125 123.295 120.400 -0.383 0.000 2.340 20 D HA 0.162 4.806 4.640 0.008 0.000 0.217 20 D C 0.152 176.270 176.300 -0.304 0.000 1.081 20 D CA 0.253 54.099 54.000 -0.256 0.000 0.842 20 D CB 0.081 40.838 40.800 -0.071 0.000 0.934 20 D HN 0.490 nan 8.370 nan 0.000 0.511 21 L N 0.384 121.344 121.223 -0.439 0.000 2.461 21 L HA 0.185 4.529 4.340 0.008 0.000 0.272 21 L C 1.674 178.493 176.870 -0.085 0.000 1.197 21 L CA 0.066 54.760 54.840 -0.244 0.000 0.836 21 L CB 0.754 42.676 42.059 -0.228 0.000 1.105 21 L HN -0.226 nan 8.230 nan 0.000 0.477 22 M N 1.298 120.876 119.600 -0.036 0.000 2.337 22 M HA 0.106 4.590 4.480 0.008 0.000 0.256 22 M C -0.085 176.226 176.300 0.018 0.000 1.075 22 M CA 0.042 55.344 55.300 0.003 0.000 1.024 22 M CB -0.013 32.592 32.600 0.008 0.000 1.429 22 M HN 0.700 nan 8.290 nan 0.000 0.497 23 N N -0.061 118.646 118.700 0.012 0.000 2.399 23 N HA 0.284 5.029 4.740 0.008 0.000 0.295 23 N C 0.484 176.008 175.510 0.023 0.000 1.048 23 N CA -0.760 52.301 53.050 0.018 0.000 0.886 23 N CB 1.477 39.971 38.487 0.013 0.000 1.185 23 N HN 0.010 nan 8.380 nan 0.000 0.487 24 R N 1.740 122.254 120.500 0.024 0.000 2.091 24 R HA -0.201 4.144 4.340 0.008 0.000 0.238 24 R C 0.338 176.635 176.300 -0.005 0.000 1.136 24 R CA 1.911 58.020 56.100 0.014 0.000 0.959 24 R CB -0.296 30.007 30.300 0.005 0.000 0.856 24 R HN 0.700 nan 8.270 nan 0.000 0.437 25 D N 0.770 121.170 120.400 -0.000 0.000 2.106 25 D HA -0.174 4.471 4.640 0.008 0.000 0.191 25 D C 1.521 177.826 176.300 0.008 0.000 0.997 25 D CA 1.568 55.569 54.000 0.001 0.000 0.834 25 D CB -0.453 40.351 40.800 0.006 0.000 0.956 25 D HN 0.330 nan 8.370 nan 0.000 0.448 26 D N 0.525 120.933 120.400 0.013 0.000 2.117 26 D HA -0.075 4.570 4.640 0.008 0.000 0.198 26 D C 2.049 178.362 176.300 0.021 0.000 0.982 26 D CA 1.252 55.263 54.000 0.018 0.000 0.828 26 D CB -0.431 40.379 40.800 0.017 0.000 0.967 26 D HN 0.151 nan 8.370 nan 0.000 0.464 27 A N 0.909 123.745 122.820 0.026 0.000 1.883 27 A HA -0.144 4.180 4.320 0.008 0.000 0.217 27 A C 2.399 180.016 177.584 0.054 0.000 1.186 27 A CA 1.082 53.165 52.037 0.077 0.000 0.624 27 A CB -0.870 18.233 19.000 0.171 0.000 0.822 27 A HN 0.203 nan 8.150 nan 0.000 0.444 28 L N -1.213 119.986 121.223 -0.038 0.000 2.056 28 L HA -0.161 4.184 4.340 0.008 0.000 0.207 28 L C 2.787 179.674 176.870 0.028 0.000 1.078 28 L CA 1.663 56.478 54.840 -0.041 0.000 0.749 28 L CB -0.491 41.548 42.059 -0.033 0.000 0.901 28 L HN 0.514 nan 8.230 nan 0.000 0.433 29 R N 0.228 120.743 120.500 0.025 0.000 2.080 29 R HA -0.162 4.183 4.340 0.008 0.000 0.236 29 R C 2.198 178.486 176.300 -0.020 0.000 1.137 29 R CA 1.912 58.025 56.100 0.023 0.000 0.943 29 R CB -0.349 29.968 30.300 0.028 0.000 0.846 29 R HN 0.106 nan 8.270 nan 0.000 0.431 30 V N 0.662 120.573 119.914 -0.006 0.000 2.295 30 V HA -0.236 3.889 4.120 0.008 0.000 0.246 30 V C 2.278 178.333 176.094 -0.065 0.000 1.049 30 V CA 2.360 64.662 62.300 0.003 0.000 1.024 30 V CB -0.658 31.204 31.823 0.066 0.000 0.648 30 V HN 0.527 nan 8.190 nan 0.000 0.447 31 T N 0.431 114.912 114.554 -0.122 0.000 2.684 31 T HA -0.148 4.207 4.350 0.008 0.000 0.267 31 T C 1.938 176.269 174.700 -0.615 0.000 1.036 31 T CA 1.635 63.577 62.100 -0.264 0.000 1.148 31 T CB -0.760 68.033 68.868 -0.124 0.000 0.863 31 T HN 0.623 nan 8.240 nan 0.000 0.436 32 G N 1.302 109.553 108.800 -0.916 0.000 2.446 32 G HA2 -0.223 3.742 3.960 0.008 0.000 0.217 32 G HA3 -0.223 3.742 3.960 0.008 0.000 0.217 32 G C 1.422 176.199 174.900 -0.205 0.000 1.168 32 G CA 0.721 45.411 45.100 -0.683 0.000 0.771 32 G HN 0.529 nan 8.290 nan 0.000 0.551 33 E N -0.164 119.970 120.200 -0.110 0.000 2.209 33 E HA -0.089 4.266 4.350 0.008 0.000 0.196 33 E C 2.418 179.045 176.600 0.045 0.000 0.993 33 E CA 1.276 57.671 56.400 -0.007 0.000 0.819 33 E CB -0.028 29.682 29.700 0.016 0.000 0.745 33 E HN 0.545 nan 8.360 nan 0.000 0.477 34 V N -1.839 118.086 119.914 0.019 0.000 3.528 34 V HA 0.252 4.377 4.120 0.008 0.000 0.294 34 V C 1.677 177.825 176.094 0.090 0.000 1.404 34 V CA -0.133 62.252 62.300 0.142 0.000 1.065 34 V CB 0.483 32.373 31.823 0.111 0.000 0.904 34 V HN -0.053 nan 8.190 nan 0.000 0.435 35 R N 2.281 122.763 120.500 -0.030 0.000 2.159 35 R HA -0.134 4.210 4.340 0.008 0.000 0.237 35 R C 1.974 178.242 176.300 -0.053 0.000 1.131 35 R CA 2.067 58.147 56.100 -0.033 0.000 0.982 35 R CB -0.743 29.541 30.300 -0.026 0.000 0.868 35 R HN 0.771 nan 8.270 nan 0.000 0.453 36 E N -1.382 118.724 120.200 -0.158 0.000 2.338 36 E HA -0.187 4.168 4.350 0.008 0.000 0.197 36 E C 0.440 176.759 176.600 -0.468 0.000 1.007 36 E CA 0.950 57.132 56.400 -0.364 0.000 0.849 36 E CB 0.083 29.436 29.700 -0.579 0.000 0.774 36 E HN 0.506 nan 8.360 nan 0.000 0.506 37 Y N -0.812 119.491 120.300 0.005 0.000 2.526 37 Y HA 0.369 4.923 4.550 0.007 0.000 0.265 37 Y C 0.571 176.477 175.900 0.010 0.000 1.092 37 Y CA -0.135 57.969 58.100 0.007 0.000 1.277 37 Y CB 1.041 39.502 38.460 0.002 0.000 1.228 37 Y HN -0.130 nan 8.280 nan 0.000 0.507 38 I N 1.166 121.820 120.570 0.140 0.000 2.533 38 I HA 0.191 4.366 4.170 0.008 0.000 0.290 38 I C -0.498 175.655 176.117 0.059 0.000 1.056 38 I CA -0.513 60.842 61.300 0.093 0.000 1.057 38 I CB 2.057 40.108 38.000 0.084 0.000 1.240 38 I HN 0.025 nan 8.210 nan 0.000 0.423 39 D N 2.113 122.546 120.400 0.055 0.000 2.433 39 D HA 0.079 4.724 4.640 0.008 0.000 0.211 39 D C -0.105 176.222 176.300 0.046 0.000 1.114 39 D CA 0.061 54.092 54.000 0.051 0.000 0.837 39 D CB 0.695 41.522 40.800 0.045 0.000 0.984 39 D HN 0.295 nan 8.370 nan 0.000 0.505 40 T N 0.342 114.917 114.554 0.035 0.000 2.881 40 T HA 0.515 4.869 4.350 0.008 0.000 0.291 40 T C -0.815 173.873 174.700 -0.021 0.000 0.990 40 T CA -0.555 61.552 62.100 0.012 0.000 0.976 40 T CB 2.303 71.189 68.868 0.030 0.000 0.970 40 T HN -0.134 nan 8.240 nan 0.000 0.438 41 V N 3.406 123.278 119.914 -0.071 0.000 2.540 41 V HA 0.541 4.666 4.120 0.008 0.000 0.302 41 V C -0.090 175.882 176.094 -0.204 0.000 1.035 41 V CA -1.009 61.210 62.300 -0.134 0.000 0.873 41 V CB 2.100 33.807 31.823 -0.193 0.000 0.992 41 V HN 0.727 nan 8.190 nan 0.000 0.428 42 K N 4.724 125.010 120.400 -0.189 0.000 2.213 42 K HA 0.616 4.941 4.320 0.008 0.000 0.270 42 K C -1.319 175.145 176.600 -0.226 0.000 1.002 42 K CA -0.553 55.605 56.287 -0.216 0.000 0.868 42 K CB 0.924 33.319 32.500 -0.175 0.000 1.093 42 K HN 0.465 nan 8.250 nan 0.000 0.454 43 I N 2.882 123.295 120.570 -0.261 0.000 2.530 43 I HA 0.439 4.614 4.170 0.008 0.000 0.297 43 I C 0.669 176.720 176.117 -0.110 0.000 1.011 43 I CA -0.542 60.634 61.300 -0.207 0.000 1.107 43 I CB 1.426 39.267 38.000 -0.265 0.000 1.285 43 I HN 0.848 nan 8.210 nan 0.000 0.436 44 G N 3.380 112.177 108.800 -0.006 0.000 3.013 44 G HA2 0.416 4.380 3.960 0.008 0.000 0.278 44 G HA3 0.416 4.380 3.960 0.008 0.000 0.278 44 G C 0.245 175.223 174.900 0.129 0.000 1.353 44 G CA -0.256 44.885 45.100 0.068 0.000 1.043 44 G HN 0.556 nan 8.290 nan 0.000 0.523 45 Y N 0.340 120.695 120.300 0.091 0.000 2.224 45 Y HA -0.084 4.471 4.550 0.008 0.000 0.289 45 Y C 0.112 175.987 175.900 -0.041 0.000 1.146 45 Y CA 1.474 59.520 58.100 -0.091 0.000 1.182 45 Y CB -0.500 37.850 38.460 -0.183 0.000 0.983 45 Y HN 0.329 nan 8.280 nan 0.000 0.524 46 P HA -0.213 nan 4.420 nan 0.000 0.215 46 P C 1.586 178.927 177.300 0.069 0.000 1.153 46 P CA 1.239 64.386 63.100 0.079 0.000 0.853 46 P CB -0.019 31.712 31.700 0.053 0.000 0.788 47 L N 0.161 121.429 121.223 0.075 0.000 2.005 47 L HA -0.109 4.236 4.340 0.008 0.000 0.207 47 L C 2.221 179.157 176.870 0.108 0.000 1.072 47 L CA 1.767 56.657 54.840 0.084 0.000 0.744 47 L CB -1.400 40.714 42.059 0.090 0.000 0.895 47 L HN -0.105 nan 8.230 nan 0.000 0.433 48 V N -2.741 117.256 119.914 0.139 0.000 2.515 48 V HA -0.185 3.939 4.120 0.008 0.000 0.250 48 V C 2.330 178.482 176.094 0.097 0.000 1.058 48 V CA 1.683 64.072 62.300 0.147 0.000 1.064 48 V CB -0.933 31.018 31.823 0.214 0.000 0.675 48 V HN 0.442 nan 8.190 nan 0.000 0.461 49 L N 0.593 121.861 121.223 0.076 0.000 2.109 49 L HA -0.051 4.293 4.340 0.008 0.000 0.207 49 L C 2.802 179.682 176.870 0.017 0.000 1.086 49 L CA 1.664 56.513 54.840 0.016 0.000 0.760 49 L CB -0.625 41.415 42.059 -0.032 0.000 0.910 49 L HN 0.339 nan 8.230 nan 0.000 0.437 50 S N -0.751 114.968 115.700 0.032 0.000 2.387 50 S HA -0.067 4.408 4.470 0.008 0.000 0.226 50 S C 1.634 176.253 174.600 0.031 0.000 1.026 50 S CA 0.936 59.152 58.200 0.026 0.000 0.972 50 S CB 0.056 63.273 63.200 0.028 0.000 0.814 50 S HN 0.392 nan 8.310 nan 0.000 0.477 51 E N -0.044 120.185 120.200 0.049 0.000 2.490 51 E HA 0.333 4.688 4.350 0.008 0.000 0.209 51 E C 0.806 177.438 176.600 0.054 0.000 0.971 51 E CA 0.314 56.744 56.400 0.050 0.000 0.988 51 E CB 0.908 30.646 29.700 0.064 0.000 1.029 51 E HN 0.406 nan 8.360 nan 0.000 0.496 52 G N 1.730 110.566 108.800 0.061 0.000 2.675 52 G HA2 -0.191 3.774 3.960 0.008 0.000 0.686 52 G HA3 -0.191 3.774 3.960 0.008 0.000 0.686 52 G C 0.532 175.488 174.900 0.095 0.000 1.215 52 G CA -0.218 44.920 45.100 0.063 0.000 0.777 52 G HN -0.084 nan 8.290 nan 0.000 0.638 53 M N 0.496 120.154 119.600 0.097 0.000 2.446 53 M HA -0.034 4.450 4.480 0.008 0.000 0.263 53 M C 1.816 178.186 176.300 0.117 0.000 1.066 53 M CA 1.478 56.855 55.300 0.128 0.000 1.087 53 M CB -0.835 31.840 32.600 0.126 0.000 1.406 53 M HN 0.617 nan 8.290 nan 0.000 0.459 54 D N 0.540 120.993 120.400 0.089 0.000 2.311 54 D HA -0.103 4.542 4.640 0.008 0.000 0.212 54 D C 1.864 178.221 176.300 0.095 0.000 0.972 54 D CA 0.629 54.675 54.000 0.076 0.000 0.887 54 D CB -0.249 40.580 40.800 0.048 0.000 0.915 54 D HN 0.397 nan 8.370 nan 0.000 0.497 55 I N 0.300 120.947 120.570 0.129 0.000 2.454 55 I HA -0.219 3.956 4.170 0.008 0.000 0.254 55 I C 1.905 178.215 176.117 0.321 0.000 1.156 55 I CA 0.628 62.036 61.300 0.180 0.000 1.433 55 I CB 0.142 38.274 38.000 0.220 0.000 1.082 55 I HN -0.055 nan 8.210 nan 0.000 0.432 56 I N 0.744 121.469 120.570 0.258 0.000 2.179 56 I HA -0.298 3.876 4.170 0.008 0.000 0.242 56 I C 2.715 178.962 176.117 0.216 0.000 1.088 56 I CA 1.395 62.840 61.300 0.242 0.000 1.357 56 I CB -0.559 37.516 38.000 0.125 0.000 1.051 56 I HN 0.244 nan 8.210 nan 0.000 0.409 57 A N 0.121 123.023 122.820 0.136 0.000 1.972 57 A HA -0.275 4.050 4.320 0.008 0.000 0.219 57 A C 2.280 179.901 177.584 0.062 0.000 1.169 57 A CA 2.009 54.097 52.037 0.085 0.000 0.635 57 A CB -0.623 18.409 19.000 0.053 0.000 0.810 57 A HN 0.526 nan 8.150 nan 0.000 0.446 58 E N -1.129 119.105 120.200 0.056 0.000 2.047 58 E HA -0.163 4.191 4.350 0.008 0.000 0.191 58 E C 1.629 178.170 176.600 -0.099 0.000 0.987 58 E CA 1.128 57.489 56.400 -0.064 0.000 0.799 58 E CB -0.261 29.371 29.700 -0.112 0.000 0.752 58 E HN 0.605 nan 8.360 nan 0.000 0.449 59 F N 0.957 120.928 119.950 0.036 0.000 2.126 59 F HA -0.171 4.362 4.527 0.010 0.000 0.299 59 F C 2.584 178.447 175.800 0.105 0.000 1.096 59 F CA 1.573 59.674 58.000 0.168 0.000 1.255 59 F CB -0.079 39.032 39.000 0.185 0.000 0.997 59 F HN -0.036 nan 8.300 nan 0.000 0.479 60 R N -0.062 120.581 120.500 0.238 0.000 2.073 60 R HA -0.126 4.218 4.340 0.008 0.000 0.229 60 R C 2.130 178.449 176.300 0.031 0.000 1.120 60 R CA 1.409 57.588 56.100 0.133 0.000 0.967 60 R CB -0.396 29.964 30.300 0.100 0.000 0.862 60 R HN 0.202 nan 8.270 nan 0.000 0.436 61 K N 1.001 121.383 120.400 -0.030 0.000 2.155 61 K HA -0.059 4.266 4.320 0.008 0.000 0.203 61 K C 2.051 178.544 176.600 -0.178 0.000 1.052 61 K CA 1.030 57.268 56.287 -0.081 0.000 0.948 61 K CB 0.206 32.661 32.500 -0.075 0.000 0.728 61 K HN 0.027 nan 8.250 nan 0.000 0.448 62 R N -1.059 119.221 120.500 -0.366 0.000 2.080 62 R HA 0.026 4.371 4.340 0.008 0.000 0.222 62 R C 1.300 177.223 176.300 -0.628 0.000 1.107 62 R CA 1.273 56.961 56.100 -0.687 0.000 0.980 62 R CB 0.092 29.612 30.300 -1.300 0.000 0.879 62 R HN 0.242 nan 8.270 nan 0.000 0.439 63 F N -1.470 118.498 119.950 0.030 0.000 2.767 63 F HA 0.331 4.863 4.527 0.007 0.000 0.323 63 F C 1.189 177.017 175.800 0.047 0.000 1.091 63 F CA -0.007 58.020 58.000 0.044 0.000 1.192 63 F CB 0.891 39.939 39.000 0.080 0.000 1.056 63 F HN 0.074 nan 8.300 nan 0.000 0.571 64 G N 2.024 110.921 108.800 0.162 0.000 2.305 64 G HA2 -0.335 3.629 3.960 0.008 0.000 0.287 64 G HA3 -0.335 3.629 3.960 0.008 0.000 0.287 64 G C 0.216 175.193 174.900 0.128 0.000 1.036 64 G CA 0.182 45.349 45.100 0.112 0.000 0.887 64 G HN 0.557 nan 8.290 nan 0.000 0.505 65 C N -1.372 118.037 119.300 0.182 0.000 2.398 65 C HA 0.860 5.325 4.460 0.008 0.000 0.364 65 C C 1.091 176.132 174.990 0.084 0.000 1.219 65 C CA -1.771 57.328 59.018 0.134 0.000 2.312 65 C CB 1.191 29.029 27.740 0.163 0.000 2.428 65 C HN 0.764 nan 8.230 nan 0.000 0.564 66 R N 1.613 122.139 120.500 0.043 0.000 2.543 66 R HA 0.443 4.787 4.340 0.008 0.000 0.277 66 R C -0.766 175.521 176.300 -0.022 0.000 1.074 66 R CA -0.161 55.946 56.100 0.012 0.000 1.076 66 R CB 0.267 30.570 30.300 0.006 0.000 0.993 66 R HN 0.770 nan 8.270 nan 0.000 0.459 67 I N 6.448 126.991 120.570 -0.044 0.000 2.406 67 I HA 0.295 4.469 4.170 0.008 0.000 0.290 67 I C -0.028 176.007 176.117 -0.137 0.000 0.999 67 I CA -0.777 60.453 61.300 -0.117 0.000 1.124 67 I CB 1.670 39.602 38.000 -0.114 0.000 1.289 67 I HN 0.625 nan 8.210 nan 0.000 0.441 68 I N 5.252 125.698 120.570 -0.207 0.000 2.321 68 I HA 0.397 4.571 4.170 0.008 0.000 0.291 68 I C 0.549 176.449 176.117 -0.362 0.000 0.998 68 I CA -0.602 60.536 61.300 -0.270 0.000 1.227 68 I CB 1.742 39.528 38.000 -0.357 0.000 1.368 68 I HN 0.611 nan 8.210 nan 0.000 0.466 69 A N 4.644 127.182 122.820 -0.471 0.000 2.343 69 A HA 0.182 4.507 4.320 0.008 0.000 0.305 69 A C -0.029 177.099 177.584 -0.760 0.000 1.308 69 A CA -0.348 51.172 52.037 -0.862 0.000 0.949 69 A CB -0.037 18.114 19.000 -1.414 0.000 1.148 69 A HN 0.678 nan 8.150 nan 0.000 0.545 70 D N 3.048 123.163 120.400 -0.475 0.000 2.619 70 D HA 0.175 4.820 4.640 0.008 0.000 0.224 70 D C 0.089 176.353 176.300 -0.061 0.000 1.133 70 D CA 0.045 53.903 54.000 -0.236 0.000 1.017 70 D CB -0.615 40.094 40.800 -0.151 0.000 1.077 70 D HN 0.575 nan 8.370 nan 0.000 0.503 71 F N 1.033 120.768 119.950 -0.358 0.000 2.695 71 F HA 0.128 4.659 4.527 0.008 0.000 0.303 71 F C 1.176 176.915 175.800 -0.102 0.000 1.091 71 F CA -0.714 56.991 58.000 -0.492 0.000 1.300 71 F CB 0.305 38.986 39.000 -0.531 0.000 1.071 71 F HN -0.015 nan 8.300 nan 0.000 0.578 72 K N 1.639 122.075 120.400 0.060 0.000 3.311 72 K HA -0.185 4.139 4.320 0.008 0.000 0.270 72 K C -0.363 176.331 176.600 0.157 0.000 0.927 72 K CA -0.223 56.062 56.287 -0.004 0.000 0.706 72 K CB -1.585 30.903 32.500 -0.020 0.000 1.418 72 K HN 0.022 nan 8.250 nan 0.000 0.459 73 V N 0.442 120.425 119.914 0.115 0.000 2.557 73 V HA 0.084 4.209 4.120 0.008 0.000 0.301 73 V C 1.128 177.268 176.094 0.078 0.000 1.026 73 V CA 1.231 63.602 62.300 0.119 0.000 1.137 73 V CB 1.084 32.949 31.823 0.069 0.000 0.917 73 V HN 0.567 nan 8.190 nan 0.000 0.484 74 A N 3.674 126.524 122.820 0.049 0.000 3.106 74 A HA 0.398 4.723 4.320 0.008 0.000 0.227 74 A C -0.167 177.369 177.584 -0.079 0.000 0.920 74 A CA -0.406 51.583 52.037 -0.080 0.000 1.088 74 A CB 0.018 18.978 19.000 -0.068 0.000 1.233 74 A HN 0.727 nan 8.150 nan 0.000 0.503 75 D N 0.038 120.410 120.400 -0.046 0.000 2.650 75 D HA 0.521 5.166 4.640 0.008 0.000 0.255 75 D C 0.503 176.781 176.300 -0.037 0.000 1.135 75 D CA -0.356 53.626 54.000 -0.030 0.000 1.099 75 D CB 1.533 42.327 40.800 -0.010 0.000 1.273 75 D HN 0.458 nan 8.370 nan 0.000 0.628 76 I N -1.852 118.705 120.570 -0.022 0.000 3.004 76 I HA 0.206 4.381 4.170 0.008 0.000 0.287 76 I C -1.799 174.310 176.117 -0.013 0.000 1.144 76 I CA -1.347 59.942 61.300 -0.018 0.000 1.353 76 I CB 0.332 38.326 38.000 -0.011 0.000 1.417 76 I HN 0.108 nan 8.210 nan 0.000 0.602 77 P HA -0.231 nan 4.420 nan 0.000 0.215 77 P C 1.428 178.728 177.300 0.000 0.000 1.157 77 P CA 1.788 64.885 63.100 -0.004 0.000 0.874 77 P CB 0.058 31.757 31.700 -0.001 0.000 0.790 78 E N -1.183 119.017 120.200 0.000 0.000 2.077 78 E HA -0.151 4.204 4.350 0.008 0.000 0.193 78 E C 1.561 178.162 176.600 0.002 0.000 0.989 78 E CA 1.690 58.092 56.400 0.003 0.000 0.800 78 E CB -0.455 29.246 29.700 0.002 0.000 0.746 78 E HN 0.119 nan 8.360 nan 0.000 0.452 79 T N 0.858 115.411 114.554 -0.002 0.000 2.821 79 T HA -0.080 4.275 4.350 0.008 0.000 0.267 79 T C 1.539 176.239 174.700 0.001 0.000 1.046 79 T CA 1.097 63.195 62.100 -0.002 0.000 1.139 79 T CB -0.287 68.578 68.868 -0.006 0.000 0.871 79 T HN 0.172 nan 8.240 nan 0.000 0.454 80 N N 1.227 119.927 118.700 -0.000 0.000 2.104 80 N HA -0.107 4.638 4.740 0.008 0.000 0.190 80 N C 1.809 177.318 175.510 -0.002 0.000 1.024 80 N CA 1.056 54.107 53.050 0.001 0.000 0.853 80 N CB -0.350 38.135 38.487 -0.003 0.000 1.008 80 N HN 0.592 nan 8.380 nan 0.000 0.424 81 E N 1.032 121.235 120.200 0.005 0.000 2.058 81 E HA -0.199 4.156 4.350 0.008 0.000 0.194 81 E C 1.357 177.961 176.600 0.007 0.000 0.997 81 E CA 1.233 57.640 56.400 0.013 0.000 0.801 81 E CB 0.075 29.787 29.700 0.020 0.000 0.746 81 E HN 0.319 nan 8.360 nan 0.000 0.450 82 K N 0.133 120.536 120.400 0.005 0.000 2.097 82 K HA -0.072 4.252 4.320 0.008 0.000 0.205 82 K C 2.261 178.860 176.600 -0.002 0.000 1.050 82 K CA 1.261 57.551 56.287 0.006 0.000 0.938 82 K CB -0.082 32.422 32.500 0.006 0.000 0.718 82 K HN 0.233 nan 8.250 nan 0.000 0.442 83 I N 0.809 121.378 120.570 -0.002 0.000 2.179 83 I HA -0.353 3.822 4.170 0.008 0.000 0.242 83 I C 2.378 178.461 176.117 -0.057 0.000 1.088 83 I CA 0.976 62.284 61.300 0.013 0.000 1.357 83 I CB -0.392 37.639 38.000 0.051 0.000 1.051 83 I HN 0.252 nan 8.210 nan 0.000 0.409 84 C N 0.224 119.442 119.300 -0.137 0.000 2.432 84 C HA -0.164 4.300 4.460 0.008 0.000 0.277 84 C C 2.972 177.727 174.990 -0.392 0.000 1.249 84 C CA 0.865 59.638 59.018 -0.409 0.000 1.725 84 C CB -1.184 26.388 27.740 -0.281 0.000 2.028 84 C HN 0.445 nan 8.230 nan 0.000 0.477 85 R N 0.932 121.380 120.500 -0.086 0.000 2.081 85 R HA -0.125 4.219 4.340 0.008 0.000 0.235 85 R C 2.259 178.577 176.300 0.030 0.000 1.131 85 R CA 1.730 57.854 56.100 0.040 0.000 0.960 85 R CB -0.402 29.934 30.300 0.059 0.000 0.856 85 R HN 0.499 nan 8.270 nan 0.000 0.436 86 A N -0.344 122.479 122.820 0.005 0.000 1.933 86 A HA -0.129 4.196 4.320 0.008 0.000 0.218 86 A C 2.132 179.742 177.584 0.043 0.000 1.175 86 A CA 1.992 54.050 52.037 0.035 0.000 0.628 86 A CB -0.726 18.299 19.000 0.041 0.000 0.814 86 A HN 0.431 nan 8.150 nan 0.000 0.444 87 T N -0.481 114.058 114.554 -0.026 0.000 2.812 87 T HA -0.041 4.314 4.350 0.008 0.000 0.264 87 T C 1.493 176.192 174.700 -0.003 0.000 1.042 87 T CA 1.399 63.478 62.100 -0.034 0.000 1.140 87 T CB -0.376 68.391 68.868 -0.169 0.000 0.870 87 T HN 0.388 nan 8.240 nan 0.000 0.445 88 F N 1.693 121.656 119.950 0.022 0.000 2.186 88 F HA 0.137 4.667 4.527 0.005 0.000 0.299 88 F C 2.285 178.094 175.800 0.015 0.000 1.090 88 F CA 0.266 58.268 58.000 0.004 0.000 1.307 88 F CB -0.678 38.323 39.000 0.001 0.000 1.019 88 F HN 0.083 nan 8.300 nan 0.000 0.489 89 K N 0.552 121.069 120.400 0.195 0.000 2.103 89 K HA -0.118 4.207 4.320 0.008 0.000 0.207 89 K C 2.054 178.715 176.600 0.100 0.000 1.048 89 K CA 1.191 57.551 56.287 0.122 0.000 0.930 89 K CB -0.244 32.310 32.500 0.090 0.000 0.716 89 K HN 0.176 nan 8.250 nan 0.000 0.444 90 A N -0.209 122.673 122.820 0.103 0.000 2.209 90 A HA 0.120 4.445 4.320 0.008 0.000 0.212 90 A C 1.409 179.048 177.584 0.092 0.000 1.158 90 A CA 1.167 53.260 52.037 0.093 0.000 0.742 90 A CB -0.342 18.720 19.000 0.103 0.000 0.790 90 A HN 0.603 nan 8.150 nan 0.000 0.472 91 G N -2.590 106.272 108.800 0.104 0.000 2.192 91 G HA2 0.179 4.144 3.960 0.008 0.000 0.193 91 G HA3 0.179 4.144 3.960 0.008 0.000 0.193 91 G C 0.397 175.350 174.900 0.089 0.000 0.999 91 G CA 0.046 45.198 45.100 0.088 0.000 0.659 91 G HN 1.503 nan 8.290 nan 0.000 0.503 92 A N 0.566 123.454 122.820 0.113 0.000 2.511 92 A HA 0.493 4.817 4.320 0.008 0.000 0.242 92 A C 1.193 178.864 177.584 0.145 0.000 1.069 92 A CA 0.959 53.046 52.037 0.085 0.000 0.763 92 A CB 0.247 19.252 19.000 0.009 0.000 1.001 92 A HN 0.250 nan 8.150 nan 0.000 0.498 93 D N 0.790 121.222 120.400 0.053 0.000 2.234 93 D HA 0.236 4.881 4.640 0.008 0.000 0.205 93 D C 0.710 177.039 176.300 0.049 0.000 0.962 93 D CA 1.747 55.754 54.000 0.011 0.000 0.855 93 D CB 0.251 41.048 40.800 -0.004 0.000 0.951 93 D HN 0.713 nan 8.370 nan 0.000 0.500 94 A N 0.147 123.051 122.820 0.140 0.000 2.606 94 A HA 0.668 4.993 4.320 0.008 0.000 0.293 94 A C -1.562 176.115 177.584 0.154 0.000 1.082 94 A CA -0.589 51.593 52.037 0.241 0.000 0.685 94 A CB 1.916 21.090 19.000 0.290 0.000 1.284 94 A HN 0.075 nan 8.150 nan 0.000 0.408 95 I N 0.782 121.464 120.570 0.187 0.000 2.686 95 I HA 0.584 4.759 4.170 0.008 0.000 0.295 95 I C -1.470 174.652 176.117 0.008 0.000 1.114 95 I CA -1.082 60.178 61.300 -0.066 0.000 1.038 95 I CB 1.646 39.530 38.000 -0.194 0.000 1.238 95 I HN 0.622 nan 8.210 nan 0.000 0.420 96 I N 7.556 128.064 120.570 -0.103 0.000 2.331 96 I HA 0.389 4.564 4.170 0.008 0.000 0.292 96 I C -0.428 175.665 176.117 -0.040 0.000 0.998 96 I CA -0.647 60.628 61.300 -0.040 0.000 1.267 96 I CB 1.533 39.463 38.000 -0.116 0.000 1.386 96 I HN 0.319 nan 8.210 nan 0.000 0.476 97 V N 3.160 123.066 119.914 -0.014 0.000 2.823 97 V HA 0.517 4.641 4.120 0.008 0.000 0.312 97 V C -0.217 175.855 176.094 -0.037 0.000 1.072 97 V CA -0.774 61.515 62.300 -0.019 0.000 0.937 97 V CB 1.739 33.565 31.823 0.006 0.000 1.013 97 V HN 0.551 nan 8.190 nan 0.000 0.430 98 H N 2.485 121.540 119.070 -0.026 0.000 2.629 98 H HA 0.392 4.951 4.556 0.005 0.000 0.357 98 H C 1.137 176.401 175.328 -0.106 0.000 1.121 98 H CA 0.952 56.965 56.048 -0.059 0.000 1.406 98 H CB 2.054 31.665 29.762 -0.251 0.000 1.456 98 H HN 1.032 nan 8.280 nan 0.000 0.579 99 G N 2.405 111.299 108.800 0.156 0.000 2.796 99 G HA2 -0.143 3.822 3.960 0.008 0.000 0.210 99 G HA3 -0.143 3.822 3.960 0.008 0.000 0.210 99 G C 1.339 176.278 174.900 0.066 0.000 1.146 99 G CA -0.045 45.111 45.100 0.094 0.000 0.779 99 G HN 0.606 nan 8.290 nan 0.000 0.535 100 F N 1.928 121.941 119.950 0.105 0.000 2.269 100 F HA 0.162 4.691 4.527 0.005 0.000 0.301 100 F C -0.482 175.323 175.800 0.008 0.000 1.082 100 F CA 0.055 58.076 58.000 0.034 0.000 1.360 100 F CB -1.489 37.502 39.000 -0.015 0.000 1.041 100 F HN 0.011 nan 8.300 nan 0.000 0.512 101 P HA 0.245 nan 4.420 nan 0.000 0.242 101 P C 0.540 177.804 177.300 -0.059 0.000 1.197 101 P CA 1.174 64.157 63.100 -0.195 0.000 0.765 101 P CB -0.132 31.383 31.700 -0.309 0.000 0.936 102 G N -0.905 107.880 108.800 -0.025 0.000 2.592 102 G HA2 0.026 3.990 3.960 0.008 0.000 0.684 102 G HA3 0.026 3.990 3.960 0.008 0.000 0.684 102 G C 0.765 175.667 174.900 0.004 0.000 1.291 102 G CA -0.434 44.672 45.100 0.010 0.000 0.891 102 G HN 0.121 nan 8.290 nan 0.000 0.544 103 A N -0.535 122.294 122.820 0.015 0.000 1.929 103 A HA 0.123 4.448 4.320 0.008 0.000 0.216 103 A C 2.144 179.732 177.584 0.008 0.000 1.176 103 A CA 2.546 54.593 52.037 0.016 0.000 0.628 103 A CB -0.584 18.429 19.000 0.022 0.000 0.816 103 A HN 1.404 nan 8.150 nan 0.000 0.444 104 D N -0.154 120.249 120.400 0.005 0.000 2.144 104 D HA -0.095 4.550 4.640 0.008 0.000 0.200 104 D C 1.813 178.112 176.300 -0.003 0.000 0.978 104 D CA 1.651 55.653 54.000 0.003 0.000 0.833 104 D CB -0.925 39.876 40.800 0.003 0.000 0.961 104 D HN 0.279 nan 8.370 nan 0.000 0.470 105 S N -0.280 115.413 115.700 -0.012 0.000 2.382 105 S HA -0.076 4.399 4.470 0.008 0.000 0.228 105 S C 2.204 176.795 174.600 -0.015 0.000 1.027 105 S CA 0.915 59.102 58.200 -0.022 0.000 0.991 105 S CB -0.230 62.941 63.200 -0.049 0.000 0.823 105 S HN 0.210 nan 8.310 nan 0.000 0.469 106 V N 1.542 121.450 119.914 -0.011 0.000 2.379 106 V HA -0.088 4.036 4.120 0.008 0.000 0.245 106 V C 2.429 178.525 176.094 0.004 0.000 1.044 106 V CA 1.571 63.869 62.300 -0.004 0.000 1.036 106 V CB -0.566 31.257 31.823 -0.000 0.000 0.664 106 V HN 0.362 nan 8.190 nan 0.000 0.453 107 R N 0.264 120.767 120.500 0.005 0.000 2.096 107 R HA -0.167 4.178 4.340 0.008 0.000 0.235 107 R C 2.304 178.613 176.300 0.015 0.000 1.127 107 R CA 1.510 57.616 56.100 0.009 0.000 0.968 107 R CB -0.414 29.892 30.300 0.009 0.000 0.861 107 R HN 0.504 nan 8.270 nan 0.000 0.440 108 A N 0.276 123.104 122.820 0.014 0.000 1.908 108 A HA -0.213 4.112 4.320 0.008 0.000 0.218 108 A C 2.420 180.024 177.584 0.034 0.000 1.181 108 A CA 1.726 53.775 52.037 0.020 0.000 0.627 108 A CB -0.846 18.160 19.000 0.012 0.000 0.818 108 A HN 0.587 nan 8.150 nan 0.000 0.445 109 C N -0.870 118.450 119.300 0.033 0.000 2.446 109 C HA 0.011 4.476 4.460 0.008 0.000 0.277 109 C C 2.596 177.643 174.990 0.095 0.000 1.275 109 C CA 0.827 59.881 59.018 0.060 0.000 1.727 109 C CB -1.536 26.229 27.740 0.041 0.000 2.010 109 C HN 0.624 nan 8.230 nan 0.000 0.486 110 L N 1.438 122.693 121.223 0.054 0.000 2.083 110 L HA -0.161 4.184 4.340 0.008 0.000 0.209 110 L C 2.356 179.251 176.870 0.041 0.000 1.083 110 L CA 1.311 56.174 54.840 0.038 0.000 0.752 110 L CB -0.782 41.281 42.059 0.006 0.000 0.899 110 L HN 0.417 nan 8.230 nan 0.000 0.433 111 N N -0.119 118.606 118.700 0.042 0.000 2.084 111 N HA -0.148 4.597 4.740 0.008 0.000 0.190 111 N C 1.892 177.437 175.510 0.058 0.000 1.030 111 N CA 1.341 54.414 53.050 0.037 0.000 0.849 111 N CB -0.563 37.943 38.487 0.032 0.000 1.012 111 N HN 0.115 nan 8.380 nan 0.000 0.423 112 V N 1.522 121.497 119.914 0.102 0.000 2.358 112 V HA -0.148 3.977 4.120 0.008 0.000 0.246 112 V C 2.420 178.618 176.094 0.173 0.000 1.047 112 V CA 1.658 64.053 62.300 0.159 0.000 1.035 112 V CB -1.025 30.926 31.823 0.212 0.000 0.658 112 V HN 0.289 nan 8.190 nan 0.000 0.452 113 A N 0.155 123.090 122.820 0.192 0.000 1.908 113 A HA -0.283 4.042 4.320 0.008 0.000 0.218 113 A C 2.203 179.723 177.584 -0.107 0.000 1.181 113 A CA 2.194 54.209 52.037 -0.037 0.000 0.627 113 A CB -0.503 18.510 19.000 0.021 0.000 0.818 113 A HN 0.576 nan 8.150 nan 0.000 0.445 114 E N 0.347 120.525 120.200 -0.037 0.000 2.051 114 E HA -0.189 4.166 4.350 0.008 0.000 0.192 114 E C 1.857 178.431 176.600 -0.044 0.000 0.991 114 E CA 1.842 58.215 56.400 -0.045 0.000 0.799 114 E CB -0.334 29.353 29.700 -0.021 0.000 0.748 114 E HN 0.708 nan 8.360 nan 0.000 0.449 115 E N -0.593 119.596 120.200 -0.018 0.000 2.085 115 E HA -0.168 4.187 4.350 0.008 0.000 0.194 115 E C 1.781 178.361 176.600 -0.032 0.000 0.994 115 E CA 1.478 57.872 56.400 -0.010 0.000 0.801 115 E CB -0.122 29.590 29.700 0.020 0.000 0.743 115 E HN 0.398 nan 8.360 nan 0.000 0.453 116 M N -0.994 118.567 119.600 -0.066 0.000 2.371 116 M HA 0.190 4.675 4.480 0.008 0.000 0.246 116 M C 0.775 176.968 176.300 -0.178 0.000 1.103 116 M CA 0.317 55.555 55.300 -0.103 0.000 1.010 116 M CB 1.208 33.757 32.600 -0.085 0.000 1.457 116 M HN 0.205 nan 8.290 nan 0.000 0.486 117 G N 2.247 110.941 108.800 -0.177 0.000 2.246 117 G HA2 -0.208 3.757 3.960 0.008 0.000 0.273 117 G HA3 -0.208 3.757 3.960 0.008 0.000 0.273 117 G C -0.073 174.671 174.900 -0.260 0.000 1.055 117 G CA 0.024 45.018 45.100 -0.177 0.000 0.851 117 G HN 0.347 nan 8.290 nan 0.000 0.500 118 R N -0.741 119.509 120.500 -0.416 0.000 3.084 118 R HA 0.779 5.124 4.340 0.008 0.000 0.234 118 R C -0.243 175.844 176.300 -0.355 0.000 1.433 118 R CA -0.808 54.963 56.100 -0.548 0.000 1.053 118 R CB 0.659 30.153 30.300 -1.343 0.000 1.449 118 R HN 0.273 nan 8.270 nan 0.000 0.505 119 E N 0.617 120.687 120.200 -0.216 0.000 2.256 119 E HA 0.419 4.774 4.350 0.008 0.000 0.267 119 E C -0.891 175.789 176.600 0.134 0.000 0.892 119 E CA -0.909 55.465 56.400 -0.045 0.000 0.775 119 E CB 2.762 32.453 29.700 -0.014 0.000 1.207 119 E HN 0.114 nan 8.360 nan 0.000 0.420 120 V N 2.957 122.906 119.914 0.057 0.000 2.459 120 V HA 0.384 4.508 4.120 0.008 0.000 0.295 120 V C -0.727 175.355 176.094 -0.019 0.000 1.029 120 V CA -0.633 61.730 62.300 0.105 0.000 0.874 120 V CB 0.706 32.559 31.823 0.049 0.000 0.985 120 V HN 0.472 nan 8.190 nan 0.000 0.438 121 F N 4.634 124.552 119.950 -0.054 0.000 2.427 121 F HA 0.543 5.079 4.527 0.015 0.000 0.346 121 F C -0.073 175.658 175.800 -0.115 0.000 1.120 121 F CA -0.702 57.245 58.000 -0.088 0.000 1.033 121 F CB 1.660 40.642 39.000 -0.030 0.000 1.126 121 F HN 0.289 nan 8.300 nan 0.000 0.462 122 L N 5.497 126.670 121.223 -0.084 0.000 2.265 122 L HA 0.436 4.781 4.340 0.008 0.000 0.288 122 L C -0.856 176.072 176.870 0.096 0.000 1.058 122 L CA -0.580 54.240 54.840 -0.035 0.000 0.809 122 L CB 0.662 42.638 42.059 -0.139 0.000 1.179 122 L HN 0.522 nan 8.230 nan 0.000 0.429 123 L N 5.013 126.288 121.223 0.086 0.000 2.325 123 L HA 0.300 4.645 4.340 0.008 0.000 0.284 123 L C 1.239 178.212 176.870 0.173 0.000 1.089 123 L CA 0.788 55.688 54.840 0.100 0.000 0.836 123 L CB 0.787 42.825 42.059 -0.035 0.000 1.184 123 L HN 0.905 nan 8.230 nan 0.000 0.444 124 T N 0.829 115.499 114.554 0.193 0.000 3.051 124 T HA 0.235 4.590 4.350 0.008 0.000 0.255 124 T C 0.557 175.361 174.700 0.174 0.000 1.085 124 T CA 0.304 62.520 62.100 0.194 0.000 1.109 124 T CB 0.088 69.062 68.868 0.177 0.000 0.921 124 T HN 0.625 nan 8.240 nan 0.000 0.488 125 E N -0.638 119.660 120.200 0.163 0.000 2.396 125 E HA 0.549 4.904 4.350 0.008 0.000 0.280 125 E C -1.898 174.793 176.600 0.152 0.000 1.065 125 E CA -0.805 55.681 56.400 0.144 0.000 0.831 125 E CB 1.764 31.516 29.700 0.087 0.000 1.272 125 E HN 0.238 nan 8.360 nan 0.000 0.443 126 M N 0.910 120.605 119.600 0.159 0.000 2.690 126 M HA 0.348 4.832 4.480 0.008 0.000 0.302 126 M C 0.141 176.511 176.300 0.116 0.000 1.234 126 M CA -0.690 54.730 55.300 0.200 0.000 0.853 126 M CB 2.211 35.040 32.600 0.382 0.000 1.748 126 M HN 0.551 nan 8.290 nan 0.000 0.469 127 S N -1.841 113.949 115.700 0.149 0.000 2.701 127 S HA 0.160 4.634 4.470 0.008 0.000 0.242 127 S C 0.185 174.814 174.600 0.048 0.000 1.025 127 S CA -0.673 57.559 58.200 0.054 0.000 1.016 127 S CB -0.424 62.807 63.200 0.053 0.000 0.977 127 S HN 0.785 nan 8.310 nan 0.000 0.546 128 H N 0.862 119.952 119.070 0.033 0.000 2.679 128 H HA 0.392 4.952 4.556 0.007 0.000 0.369 128 H C -2.262 173.075 175.328 0.015 0.000 1.178 128 H CA -1.344 54.720 56.048 0.027 0.000 1.419 128 H CB -0.332 29.453 29.762 0.038 0.000 1.458 128 H HN -0.079 nan 8.280 nan 0.000 0.605 129 P HA -0.108 nan 4.420 nan 0.000 0.216 129 P C 1.758 178.952 177.300 -0.176 0.000 1.153 129 P CA 2.247 65.296 63.100 -0.086 0.000 0.858 129 P CB -0.414 31.281 31.700 -0.009 0.000 0.789 130 G N -0.154 108.557 108.800 -0.147 0.000 2.498 130 G HA2 -0.204 3.761 3.960 0.008 0.000 0.219 130 G HA3 -0.204 3.761 3.960 0.008 0.000 0.219 130 G C 1.556 176.293 174.900 -0.271 0.000 1.119 130 G CA 0.696 45.722 45.100 -0.124 0.000 0.766 130 G HN 0.348 nan 8.290 nan 0.000 0.552 131 A N 0.578 123.039 122.820 -0.600 0.000 2.070 131 A HA -0.033 4.292 4.320 0.008 0.000 0.220 131 A C 2.134 179.593 177.584 -0.209 0.000 1.159 131 A CA 1.813 53.607 52.037 -0.406 0.000 0.656 131 A CB -0.242 18.486 19.000 -0.452 0.000 0.800 131 A HN 0.375 nan 8.150 nan 0.000 0.453 132 E N 0.236 120.310 120.200 -0.210 0.000 2.153 132 E HA -0.183 4.172 4.350 0.008 0.000 0.194 132 E C 1.844 178.305 176.600 -0.231 0.000 0.988 132 E CA 1.305 57.601 56.400 -0.173 0.000 0.811 132 E CB -0.292 29.317 29.700 -0.151 0.000 0.746 132 E HN 0.729 nan 8.360 nan 0.000 0.466 133 M N -1.234 118.167 119.600 -0.332 0.000 2.086 133 M HA -0.122 4.363 4.480 0.008 0.000 0.261 133 M C 1.440 177.211 176.300 -0.881 0.000 1.067 133 M CA 1.800 56.698 55.300 -0.670 0.000 1.116 133 M CB -0.160 31.936 32.600 -0.840 0.000 1.348 133 M HN 0.082 nan 8.290 nan 0.000 0.407 134 F N -2.197 117.701 119.950 -0.086 0.000 2.671 134 F HA 0.251 4.781 4.527 0.005 0.000 0.303 134 F C 1.826 177.583 175.800 -0.072 0.000 0.935 134 F CA -0.341 57.607 58.000 -0.087 0.000 1.136 134 F CB 0.045 38.962 39.000 -0.137 0.000 0.929 134 F HN -0.131 nan 8.300 nan 0.000 0.659 135 I N 0.644 121.269 120.570 0.092 0.000 2.202 135 I HA -0.265 3.910 4.170 0.008 0.000 0.242 135 I C 2.597 178.748 176.117 0.057 0.000 1.091 135 I CA 1.506 62.853 61.300 0.079 0.000 1.368 135 I CB -0.326 37.725 38.000 0.085 0.000 1.058 135 I HN 0.241 nan 8.210 nan 0.000 0.410 136 Q N 0.962 120.764 119.800 0.003 0.000 2.096 136 Q HA -0.204 4.140 4.340 0.008 0.000 0.204 136 Q C 2.119 178.124 176.000 0.008 0.000 0.982 136 Q CA 2.014 57.812 55.803 -0.007 0.000 0.850 136 Q CB -0.303 28.408 28.738 -0.046 0.000 0.901 136 Q HN 0.560 nan 8.270 nan 0.000 0.422 137 G N -0.653 108.152 108.800 0.009 0.000 2.534 137 G HA2 -0.017 3.948 3.960 0.008 0.000 0.217 137 G HA3 -0.017 3.948 3.960 0.008 0.000 0.217 137 G C 1.135 176.062 174.900 0.044 0.000 1.128 137 G CA 0.580 45.691 45.100 0.018 0.000 0.784 137 G HN 0.446 nan 8.290 nan 0.000 0.542 138 A N 0.245 123.106 122.820 0.068 0.000 2.220 138 A HA 0.676 5.000 4.320 0.008 0.000 0.211 138 A C 2.499 180.137 177.584 0.090 0.000 1.176 138 A CA 1.219 53.309 52.037 0.089 0.000 0.834 138 A CB -0.145 18.929 19.000 0.122 0.000 0.868 138 A HN 0.445 nan 8.150 nan 0.000 0.488 139 A N 0.958 123.824 122.820 0.077 0.000 1.865 139 A HA -0.216 4.108 4.320 0.008 0.000 0.217 139 A C 1.712 179.332 177.584 0.061 0.000 1.191 139 A CA 2.053 54.137 52.037 0.079 0.000 0.623 139 A CB -0.582 18.452 19.000 0.057 0.000 0.826 139 A HN 0.401 nan 8.150 nan 0.000 0.444 140 D N -0.859 119.563 120.400 0.036 0.000 2.117 140 D HA -0.149 4.496 4.640 0.008 0.000 0.197 140 D C 1.903 178.224 176.300 0.034 0.000 0.987 140 D CA 1.525 55.537 54.000 0.020 0.000 0.829 140 D CB -0.363 40.440 40.800 0.005 0.000 0.961 140 D HN 0.737 nan 8.370 nan 0.000 0.460 141 E N 0.026 120.254 120.200 0.047 0.000 2.150 141 E HA -0.106 4.249 4.350 0.008 0.000 0.193 141 E C 2.183 178.827 176.600 0.074 0.000 0.985 141 E CA 0.429 56.861 56.400 0.054 0.000 0.814 141 E CB -0.016 29.717 29.700 0.055 0.000 0.752 141 E HN 0.243 nan 8.360 nan 0.000 0.466 142 I N 0.788 121.415 120.570 0.096 0.000 2.252 142 I HA -0.235 3.940 4.170 0.008 0.000 0.245 142 I C 2.540 178.740 176.117 0.139 0.000 1.102 142 I CA 0.925 62.300 61.300 0.124 0.000 1.385 142 I CB -0.291 37.803 38.000 0.157 0.000 1.064 142 I HN 0.173 nan 8.210 nan 0.000 0.414 143 A N 0.935 123.827 122.820 0.119 0.000 1.902 143 A HA -0.214 4.111 4.320 0.008 0.000 0.217 143 A C 2.391 180.032 177.584 0.094 0.000 1.181 143 A CA 1.524 53.627 52.037 0.110 0.000 0.623 143 A CB -0.577 18.419 19.000 -0.007 0.000 0.818 143 A HN 0.312 nan 8.150 nan 0.000 0.443 144 R N -1.291 119.244 120.500 0.057 0.000 2.096 144 R HA -0.103 4.241 4.340 0.008 0.000 0.235 144 R C 2.347 178.691 176.300 0.073 0.000 1.127 144 R CA 1.541 57.671 56.100 0.049 0.000 0.968 144 R CB -0.440 29.880 30.300 0.032 0.000 0.861 144 R HN 0.708 nan 8.270 nan 0.000 0.440 145 M N 0.335 119.985 119.600 0.083 0.000 2.108 145 M HA -0.124 4.360 4.480 0.008 0.000 0.261 145 M C 2.068 178.427 176.300 0.099 0.000 1.066 145 M CA 2.173 57.521 55.300 0.080 0.000 1.107 145 M CB -0.403 32.243 32.600 0.077 0.000 1.356 145 M HN 0.246 nan 8.290 nan 0.000 0.406 146 G N -0.181 108.712 108.800 0.156 0.000 2.446 146 G HA2 -0.207 3.758 3.960 0.008 0.000 0.217 146 G HA3 -0.207 3.758 3.960 0.008 0.000 0.217 146 G C 1.333 176.352 174.900 0.198 0.000 1.168 146 G CA 1.173 46.389 45.100 0.193 0.000 0.771 146 G HN 0.411 nan 8.290 nan 0.000 0.551 147 V N 1.587 121.628 119.914 0.211 0.000 2.332 147 V HA -0.162 3.963 4.120 0.008 0.000 0.248 147 V C 2.219 178.364 176.094 0.086 0.000 1.055 147 V CA 2.159 64.546 62.300 0.144 0.000 1.038 147 V CB -0.397 31.473 31.823 0.078 0.000 0.651 147 V HN 0.310 nan 8.190 nan 0.000 0.450 148 D N -0.514 119.927 120.400 0.069 0.000 2.378 148 D HA 0.034 4.679 4.640 0.008 0.000 0.227 148 D C 1.460 177.784 176.300 0.039 0.000 1.012 148 D CA 0.669 54.697 54.000 0.047 0.000 0.905 148 D CB 0.183 41.007 40.800 0.040 0.000 0.895 148 D HN 0.383 nan 8.370 nan 0.000 0.532 149 L N -1.000 120.250 121.223 0.044 0.000 2.766 149 L HA 0.234 4.579 4.340 0.008 0.000 0.242 149 L C 1.303 178.183 176.870 0.015 0.000 1.136 149 L CA -0.023 54.832 54.840 0.025 0.000 0.933 149 L CB 0.515 42.585 42.059 0.019 0.000 1.241 149 L HN 0.032 nan 8.230 nan 0.000 0.522 150 G N 0.685 109.502 108.800 0.028 0.000 2.153 150 G HA2 -0.259 3.706 3.960 0.008 0.000 0.252 150 G HA3 -0.259 3.706 3.960 0.008 0.000 0.252 150 G C 0.308 175.208 174.900 -0.001 0.000 0.994 150 G CA 0.214 45.325 45.100 0.019 0.000 0.698 150 G HN 0.115 nan 8.290 nan 0.000 0.521 151 V N 0.552 120.460 119.914 -0.009 0.000 2.599 151 V HA 0.224 4.349 4.120 0.008 0.000 0.300 151 V C 1.359 177.400 176.094 -0.089 0.000 1.034 151 V CA 0.657 62.877 62.300 -0.134 0.000 1.115 151 V CB 1.417 33.067 31.823 -0.288 0.000 0.934 151 V HN 0.263 nan 8.190 nan 0.000 0.485 152 K N 2.486 122.785 120.400 -0.168 0.000 2.380 152 K HA 0.276 4.601 4.320 0.008 0.000 0.198 152 K C 0.043 176.587 176.600 -0.094 0.000 1.070 152 K CA 0.165 56.424 56.287 -0.047 0.000 1.040 152 K CB 0.376 32.836 32.500 -0.066 0.000 0.903 152 K HN 0.605 nan 8.250 nan 0.000 0.549 153 N N 0.447 118.878 118.700 -0.448 0.000 2.296 153 N HA 0.287 5.032 4.740 0.008 0.000 0.294 153 N C -1.248 173.874 175.510 -0.648 0.000 1.033 153 N CA -0.390 52.310 53.050 -0.583 0.000 0.839 153 N CB 1.623 39.251 38.487 -1.432 0.000 1.395 153 N HN -0.145 nan 8.380 nan 0.000 0.479 154 Y N -0.354 119.926 120.300 -0.034 0.000 2.512 154 Y HA 0.451 5.007 4.550 0.010 0.000 0.348 154 Y C -0.109 175.928 175.900 0.228 0.000 0.990 154 Y CA -0.917 57.245 58.100 0.104 0.000 1.033 154 Y CB 1.847 40.334 38.460 0.045 0.000 1.259 154 Y HN 0.099 nan 8.280 nan 0.000 0.461 155 V N 2.382 122.500 119.914 0.341 0.000 2.417 155 V HA 0.784 4.909 4.120 0.008 0.000 0.291 155 V C 0.294 176.486 176.094 0.165 0.000 1.024 155 V CA -0.566 61.865 62.300 0.218 0.000 0.861 155 V CB 1.160 33.065 31.823 0.138 0.000 0.985 155 V HN 0.958 nan 8.190 nan 0.000 0.436 156 G N 4.961 113.829 108.800 0.113 0.000 2.705 156 G HA2 0.741 4.706 3.960 0.008 0.000 0.299 156 G HA3 0.741 4.706 3.960 0.008 0.000 0.299 156 G C -2.996 171.941 174.900 0.062 0.000 1.315 156 G CA -1.738 43.409 45.100 0.079 0.000 1.045 156 G HN 0.545 nan 8.290 nan 0.000 0.517 157 P HA 0.181 nan 4.420 nan 0.000 0.274 157 P C 0.744 178.065 177.300 0.036 0.000 1.231 157 P CA -0.220 62.906 63.100 0.044 0.000 0.790 157 P CB 1.645 33.358 31.700 0.023 0.000 0.951 158 S N 0.840 116.566 115.700 0.042 0.000 2.371 158 S HA -0.014 4.461 4.470 0.008 0.000 0.224 158 S C 0.859 175.475 174.600 0.026 0.000 1.029 158 S CA 1.515 59.736 58.200 0.036 0.000 0.978 158 S CB -0.607 62.619 63.200 0.043 0.000 0.833 158 S HN 0.727 nan 8.310 nan 0.000 0.466 159 T N -1.182 113.384 114.554 0.021 0.000 2.919 159 T HA 0.628 4.982 4.350 0.008 0.000 0.282 159 T C -0.660 174.040 174.700 -0.000 0.000 1.020 159 T CA -0.858 61.249 62.100 0.012 0.000 0.994 159 T CB 0.900 69.774 68.868 0.010 0.000 1.180 159 T HN 0.347 nan 8.240 nan 0.000 0.566 160 R N 0.181 120.678 120.500 -0.005 0.000 2.690 160 R HA -0.097 4.248 4.340 0.008 0.000 0.306 160 R C -2.430 173.848 176.300 -0.036 0.000 0.979 160 R CA 0.072 56.160 56.100 -0.020 0.000 0.761 160 R CB -1.536 28.746 30.300 -0.030 0.000 2.077 160 R HN 0.558 nan 8.270 nan 0.000 0.486 161 P HA -0.252 nan 4.420 nan 0.000 0.217 161 P C 1.388 178.583 177.300 -0.174 0.000 1.148 161 P CA 1.471 64.558 63.100 -0.022 0.000 0.828 161 P CB 0.088 31.835 31.700 0.079 0.000 0.783 162 E N -0.277 119.842 120.200 -0.135 0.000 2.268 162 E HA -0.182 4.173 4.350 0.008 0.000 0.195 162 E C 1.742 178.215 176.600 -0.211 0.000 0.995 162 E CA 0.997 57.284 56.400 -0.187 0.000 0.836 162 E CB -0.602 29.040 29.700 -0.097 0.000 0.763 162 E HN 0.133 nan 8.360 nan 0.000 0.491 163 R N 0.300 120.705 120.500 -0.157 0.000 2.090 163 R HA 0.045 4.390 4.340 0.008 0.000 0.228 163 R C 2.348 178.539 176.300 -0.181 0.000 1.110 163 R CA 0.455 56.475 56.100 -0.133 0.000 0.973 163 R CB -0.857 29.397 30.300 -0.076 0.000 0.869 163 R HN 0.234 nan 8.270 nan 0.000 0.440 164 L N 0.698 121.782 121.223 -0.231 0.000 2.093 164 L HA -0.072 4.273 4.340 0.008 0.000 0.208 164 L C 2.375 178.956 176.870 -0.483 0.000 1.085 164 L CA 1.621 56.306 54.840 -0.259 0.000 0.755 164 L CB -0.834 41.129 42.059 -0.159 0.000 0.904 164 L HN 0.090 nan 8.230 nan 0.000 0.435 165 S N -0.987 114.207 115.700 -0.844 0.000 2.368 165 S HA -0.234 4.240 4.470 0.008 0.000 0.225 165 S C 2.265 176.654 174.600 -0.353 0.000 1.030 165 S CA 1.310 58.971 58.200 -0.898 0.000 0.999 165 S CB -0.207 62.463 63.200 -0.883 0.000 0.844 165 S HN 0.423 nan 8.310 nan 0.000 0.459 166 R N 0.888 121.232 120.500 -0.260 0.000 2.081 166 R HA 0.045 4.390 4.340 0.008 0.000 0.235 166 R C 2.142 178.364 176.300 -0.132 0.000 1.131 166 R CA 1.627 57.636 56.100 -0.152 0.000 0.960 166 R CB -1.238 28.992 30.300 -0.117 0.000 0.856 166 R HN 0.463 nan 8.270 nan 0.000 0.436 167 L N 0.664 121.801 121.223 -0.143 0.000 2.017 167 L HA -0.069 4.275 4.340 0.008 0.000 0.208 167 L C 2.298 179.076 176.870 -0.153 0.000 1.073 167 L CA 2.059 56.818 54.840 -0.134 0.000 0.745 167 L CB -0.781 41.212 42.059 -0.110 0.000 0.894 167 L HN 0.179 nan 8.230 nan 0.000 0.432 168 R N 0.261 120.686 120.500 -0.126 0.000 2.096 168 R HA -0.213 4.132 4.340 0.008 0.000 0.235 168 R C 2.260 178.522 176.300 -0.065 0.000 1.127 168 R CA 1.994 58.052 56.100 -0.070 0.000 0.968 168 R CB -0.680 29.645 30.300 0.043 0.000 0.861 168 R HN 0.667 nan 8.270 nan 0.000 0.440 169 E N -0.184 119.975 120.200 -0.069 0.000 2.058 169 E HA -0.194 4.161 4.350 0.008 0.000 0.194 169 E C 1.882 178.445 176.600 -0.063 0.000 0.997 169 E CA 1.816 58.186 56.400 -0.050 0.000 0.801 169 E CB -0.172 29.497 29.700 -0.051 0.000 0.746 169 E HN 0.480 nan 8.360 nan 0.000 0.450 170 I N 1.417 121.934 120.570 -0.089 0.000 2.252 170 I HA -0.224 3.951 4.170 0.008 0.000 0.245 170 I C 2.558 178.603 176.117 -0.121 0.000 1.102 170 I CA 1.054 62.299 61.300 -0.091 0.000 1.385 170 I CB -0.288 37.656 38.000 -0.094 0.000 1.064 170 I HN 0.325 nan 8.210 nan 0.000 0.414 171 I N -1.362 119.085 120.570 -0.204 0.000 3.419 171 I HA 0.367 4.542 4.170 0.008 0.000 0.286 171 I C 1.038 177.080 176.117 -0.124 0.000 1.268 171 I CA 0.340 61.475 61.300 -0.275 0.000 1.414 171 I CB -0.626 36.970 38.000 -0.673 0.000 1.074 171 I HN 0.233 nan 8.210 nan 0.000 0.457 172 G N 1.681 110.434 108.800 -0.078 0.000 2.756 172 G HA2 -0.192 3.772 3.960 0.008 0.000 0.678 172 G HA3 -0.192 3.772 3.960 0.008 0.000 0.678 172 G C -0.033 174.862 174.900 -0.007 0.000 1.349 172 G CA -0.072 45.012 45.100 -0.027 0.000 0.847 172 G HN 0.250 nan 8.290 nan 0.000 0.548 173 Q N -0.374 119.434 119.800 0.013 0.000 2.432 173 Q HA 0.043 4.388 4.340 0.008 0.000 0.205 173 Q C 1.702 177.727 176.000 0.041 0.000 0.945 173 Q CA 1.548 57.367 55.803 0.027 0.000 0.924 173 Q CB 0.101 28.855 28.738 0.026 0.000 1.016 173 Q HN 0.647 nan 8.270 nan 0.000 0.503 174 D N 0.405 120.831 120.400 0.043 0.000 2.201 174 D HA 0.010 4.654 4.640 0.008 0.000 0.209 174 D C 0.422 176.779 176.300 0.096 0.000 0.961 174 D CA 0.345 54.381 54.000 0.060 0.000 0.861 174 D CB 0.054 40.882 40.800 0.047 0.000 0.997 174 D HN -0.055 nan 8.370 nan 0.000 0.486 175 S N 0.406 116.168 115.700 0.103 0.000 2.566 175 S HA 0.031 4.506 4.470 0.008 0.000 0.280 175 S C -0.044 174.691 174.600 0.224 0.000 1.343 175 S CA -0.373 57.933 58.200 0.176 0.000 1.036 175 S CB 0.367 63.691 63.200 0.207 0.000 0.866 175 S HN 0.079 nan 8.310 nan 0.000 0.526 176 F N 2.559 122.560 119.950 0.084 0.000 2.411 176 F HA 0.567 5.096 4.527 0.003 0.000 0.350 176 F C -0.510 175.382 175.800 0.153 0.000 1.114 176 F CA -1.011 57.032 58.000 0.072 0.000 1.135 176 F CB 0.628 39.623 39.000 -0.009 0.000 1.120 176 F HN 0.324 nan 8.300 nan 0.000 0.495 177 L N 8.714 129.742 121.223 -0.325 0.000 2.381 177 L HA 0.637 4.981 4.340 0.008 0.000 0.274 177 L C -1.114 175.579 176.870 -0.295 0.000 0.988 177 L CA -0.726 54.028 54.840 -0.142 0.000 0.824 177 L CB 1.448 43.478 42.059 -0.048 0.000 1.263 177 L HN 0.566 nan 8.230 nan 0.000 0.410 178 I N 1.901 122.425 120.570 -0.076 0.000 2.646 178 I HA 0.973 5.147 4.170 0.008 0.000 0.299 178 I C -0.714 175.407 176.117 0.007 0.000 1.036 178 I CA -0.392 60.869 61.300 -0.064 0.000 1.074 178 I CB 2.281 40.279 38.000 -0.004 0.000 1.258 178 I HN 0.724 nan 8.210 nan 0.000 0.430 179 S N 3.110 118.808 115.700 -0.003 0.000 2.547 179 S HA 0.732 5.206 4.470 0.008 0.000 0.270 179 S C -3.136 171.472 174.600 0.012 0.000 1.150 179 S CA -1.067 57.143 58.200 0.017 0.000 0.850 179 S CB 1.685 64.902 63.200 0.028 0.000 1.118 179 S HN 0.550 nan 8.310 nan 0.000 0.461 193 L N 1.587 122.803 121.223 -0.011 0.000 2.610 193 L HA 0.220 4.564 4.340 0.008 0.000 0.232 193 L C 2.251 179.049 176.870 -0.120 0.000 1.149 193 L CA 0.614 55.428 54.840 -0.043 0.000 0.872 193 L CB -0.327 41.713 42.059 -0.032 0.000 0.992 193 L HN 0.133 nan 8.230 nan 0.000 0.447 194 R N -0.780 119.576 120.500 -0.239 0.000 2.193 194 R HA 0.003 4.348 4.340 0.008 0.000 0.213 194 R C 1.368 177.262 176.300 -0.677 0.000 1.055 194 R CA 1.153 56.947 56.100 -0.510 0.000 0.995 194 R CB 0.096 29.950 30.300 -0.744 0.000 0.893 194 R HN 0.324 nan 8.270 nan 0.000 0.459 195 F N -0.456 119.478 119.950 -0.026 0.000 2.577 195 F HA 0.345 4.876 4.527 0.007 0.000 0.276 195 F C 1.047 176.817 175.800 -0.051 0.000 1.032 195 F CA -0.574 57.406 58.000 -0.034 0.000 1.297 195 F CB -0.006 38.974 39.000 -0.033 0.000 1.061 195 F HN -0.167 nan 8.300 nan 0.000 0.680 196 A N 0.680 123.569 122.820 0.116 0.000 2.340 196 A HA 0.220 4.545 4.320 0.008 0.000 0.268 196 A C 0.640 178.185 177.584 -0.065 0.000 1.100 196 A CA -0.308 51.728 52.037 -0.001 0.000 0.803 196 A CB 0.143 19.142 19.000 -0.002 0.000 1.043 196 A HN 0.272 nan 8.150 nan 0.000 0.488 197 D N 0.353 120.645 120.400 -0.179 0.000 2.249 197 D HA 0.239 4.884 4.640 0.008 0.000 0.205 197 D C 0.618 176.861 176.300 -0.095 0.000 0.962 197 D CA 1.684 55.590 54.000 -0.156 0.000 0.860 197 D CB 0.301 40.924 40.800 -0.295 0.000 0.955 197 D HN 0.669 nan 8.370 nan 0.000 0.505 198 A N 0.026 122.754 122.820 -0.152 0.000 2.572 198 A HA 0.678 5.003 4.320 0.008 0.000 0.295 198 A C -1.355 176.211 177.584 -0.031 0.000 1.072 198 A CA -0.510 51.509 52.037 -0.029 0.000 0.691 198 A CB 1.881 20.921 19.000 0.067 0.000 1.291 198 A HN 0.033 nan 8.150 nan 0.000 0.404 199 A N 1.188 124.008 122.820 0.000 0.000 2.324 199 A HA 0.760 5.085 4.320 0.008 0.000 0.330 199 A C -0.510 177.076 177.584 0.003 0.000 1.165 199 A CA -0.438 51.599 52.037 0.000 0.000 0.813 199 A CB 0.280 19.282 19.000 0.003 0.000 1.197 199 A HN 0.745 nan 8.150 nan 0.000 0.484 200 I N 2.179 122.748 120.570 -0.001 0.000 2.331 200 I HA 0.439 4.613 4.170 0.008 0.000 0.292 200 I C -0.697 175.422 176.117 0.002 0.000 0.998 200 I CA -0.542 60.756 61.300 -0.003 0.000 1.267 200 I CB 1.560 39.552 38.000 -0.014 0.000 1.386 200 I HN 0.268 nan 8.210 nan 0.000 0.476 201 V N 5.227 125.145 119.914 0.007 0.000 2.709 201 V HA 0.628 4.753 4.120 0.008 0.000 0.308 201 V C 0.464 176.570 176.094 0.019 0.000 1.062 201 V CA -0.280 62.019 62.300 -0.003 0.000 0.901 201 V CB 1.567 33.379 31.823 -0.018 0.000 1.003 201 V HN 0.975 nan 8.190 nan 0.000 0.425 202 G N 2.568 111.362 108.800 -0.010 0.000 2.487 202 G HA2 0.122 4.087 3.960 0.008 0.000 0.212 202 G HA3 0.122 4.087 3.960 0.008 0.000 0.212 202 G C 1.014 175.621 174.900 -0.489 0.000 1.988 202 G CA 0.041 45.160 45.100 0.031 0.000 0.724 202 G HN 0.542 nan 8.290 nan 0.000 0.755 203 R N 0.686 120.782 120.500 -0.674 0.000 2.119 203 R HA -0.078 4.266 4.340 0.008 0.000 0.246 203 R C 2.792 178.781 176.300 -0.518 0.000 1.146 203 R CA 2.030 57.603 56.100 -0.878 0.000 0.962 203 R CB -0.533 29.532 30.300 -0.393 0.000 0.863 203 R HN 0.339 nan 8.270 nan 0.000 0.442 204 S N -0.400 115.126 115.700 -0.289 0.000 2.419 204 S HA -0.118 4.357 4.470 0.008 0.000 0.235 204 S C 1.692 176.197 174.600 -0.159 0.000 1.019 204 S CA 1.294 59.388 58.200 -0.177 0.000 0.982 204 S CB -0.153 62.977 63.200 -0.116 0.000 0.789 204 S HN 0.300 nan 8.310 nan 0.000 0.490 205 I N -0.319 120.143 120.570 -0.180 0.000 2.900 205 I HA -0.002 4.172 4.170 0.008 0.000 0.251 205 I C 2.090 178.184 176.117 -0.038 0.000 1.102 205 I CA 0.531 61.779 61.300 -0.086 0.000 1.457 205 I CB -0.292 37.693 38.000 -0.024 0.000 1.285 205 I HN 0.362 nan 8.210 nan 0.000 0.459 206 Y N 0.697 120.994 120.300 -0.004 0.000 2.561 206 Y HA 0.243 4.797 4.550 0.007 0.000 0.291 206 Y C 1.296 177.199 175.900 0.006 0.000 1.141 206 Y CA 0.499 58.601 58.100 0.004 0.000 1.303 206 Y CB -0.630 37.838 38.460 0.014 0.000 1.015 206 Y HN 0.016 nan 8.280 nan 0.000 0.547 207 L N 1.361 122.498 121.223 -0.143 0.000 3.154 207 L HA 0.619 4.964 4.340 0.008 0.000 0.266 207 L C 0.251 177.085 176.870 -0.059 0.000 1.300 207 L CA -0.389 54.421 54.840 -0.051 0.000 1.028 207 L CB -0.109 41.882 42.059 -0.114 0.000 1.412 207 L HN 0.294 nan 8.230 nan 0.000 0.564 208 A N -0.937 121.859 122.820 -0.040 0.000 2.311 208 A HA 0.359 4.684 4.320 0.008 0.000 0.334 208 A C 0.611 178.190 177.584 -0.009 0.000 1.139 208 A CA -0.515 51.500 52.037 -0.036 0.000 0.830 208 A CB 1.000 19.971 19.000 -0.049 0.000 1.234 208 A HN 0.203 nan 8.150 nan 0.000 0.483 209 D N 0.678 121.071 120.400 -0.011 0.000 2.092 209 D HA -0.128 4.517 4.640 0.008 0.000 0.193 209 D C -0.022 176.280 176.300 0.004 0.000 0.994 209 D CA 1.908 55.907 54.000 -0.002 0.000 0.828 209 D CB -0.022 40.775 40.800 -0.005 0.000 0.963 209 D HN 0.712 nan 8.370 nan 0.000 0.450 210 N N -0.191 118.507 118.700 -0.003 0.000 2.573 210 N HA 0.192 4.937 4.740 0.008 0.000 0.262 210 N C -2.543 172.963 175.510 -0.006 0.000 1.029 210 N CA -1.736 51.316 53.050 0.003 0.000 0.882 210 N CB 2.133 40.624 38.487 0.007 0.000 1.204 210 N HN -0.240 nan 8.380 nan 0.000 0.519 211 P HA -0.220 nan 4.420 nan 0.000 0.216 211 P C 1.308 178.597 177.300 -0.018 0.000 1.154 211 P CA 2.442 65.543 63.100 0.002 0.000 0.865 211 P CB 0.223 31.942 31.700 0.032 0.000 0.789 212 A N -0.175 122.655 122.820 0.016 0.000 1.883 212 A HA -0.183 4.142 4.320 0.008 0.000 0.217 212 A C 2.358 179.860 177.584 -0.137 0.000 1.186 212 A CA 2.458 54.518 52.037 0.038 0.000 0.624 212 A CB -1.630 17.463 19.000 0.156 0.000 0.822 212 A HN 0.225 nan 8.150 nan 0.000 0.444 213 A N -0.422 122.349 122.820 -0.082 0.000 1.930 213 A HA 0.217 4.542 4.320 0.008 0.000 0.217 213 A C 2.491 179.983 177.584 -0.154 0.000 1.175 213 A CA 1.956 53.925 52.037 -0.112 0.000 0.627 213 A CB -0.951 18.018 19.000 -0.051 0.000 0.815 213 A HN 1.046 nan 8.150 nan 0.000 0.443 214 A N 0.070 122.815 122.820 -0.124 0.000 1.877 214 A HA 0.141 4.466 4.320 0.008 0.000 0.216 214 A C 2.535 180.019 177.584 -0.166 0.000 1.186 214 A CA 2.183 54.149 52.037 -0.118 0.000 0.620 214 A CB -1.130 17.818 19.000 -0.086 0.000 0.822 214 A HN 1.055 nan 8.150 nan 0.000 0.443 215 A N -0.084 122.606 122.820 -0.218 0.000 1.883 215 A HA 0.091 4.416 4.320 0.008 0.000 0.217 215 A C 2.547 179.876 177.584 -0.425 0.000 1.186 215 A CA 2.457 54.328 52.037 -0.276 0.000 0.624 215 A CB -1.172 17.669 19.000 -0.265 0.000 0.822 215 A HN 1.143 nan 8.150 nan 0.000 0.444 216 A N -0.602 121.801 122.820 -0.694 0.000 1.908 216 A HA 0.084 4.409 4.320 0.008 0.000 0.218 216 A C 2.448 179.888 177.584 -0.241 0.000 1.181 216 A CA 2.098 53.781 52.037 -0.590 0.000 0.627 216 A CB -1.463 17.221 19.000 -0.528 0.000 0.818 216 A HN 0.785 nan 8.150 nan 0.000 0.445 217 G N -0.070 108.618 108.800 -0.187 0.000 2.421 217 G HA2 -0.187 3.777 3.960 0.008 0.000 0.216 217 G HA3 -0.187 3.777 3.960 0.008 0.000 0.216 217 G C 1.535 176.383 174.900 -0.086 0.000 1.171 217 G CA 1.105 46.141 45.100 -0.107 0.000 0.775 217 G HN 0.481 nan 8.290 nan 0.000 0.543 218 I N 0.605 121.117 120.570 -0.097 0.000 2.226 218 I HA -0.146 4.029 4.170 0.008 0.000 0.245 218 I C 2.642 178.728 176.117 -0.051 0.000 1.100 218 I CA 0.840 62.099 61.300 -0.067 0.000 1.374 218 I CB -0.207 37.753 38.000 -0.066 0.000 1.057 218 I HN 0.150 nan 8.210 nan 0.000 0.413 219 I N 0.501 121.033 120.570 -0.063 0.000 2.361 219 I HA -0.249 3.926 4.170 0.008 0.000 0.251 219 I C 2.468 178.576 176.117 -0.015 0.000 1.133 219 I CA 1.077 62.361 61.300 -0.026 0.000 1.413 219 I CB -0.395 37.600 38.000 -0.007 0.000 1.073 219 I HN 0.253 nan 8.210 nan 0.000 0.424 220 E N 0.636 120.819 120.200 -0.029 0.000 2.077 220 E HA -0.142 4.213 4.350 0.008 0.000 0.193 220 E C 2.350 178.941 176.600 -0.016 0.000 0.989 220 E CA 1.183 57.573 56.400 -0.017 0.000 0.800 220 E CB -0.411 29.276 29.700 -0.023 0.000 0.746 220 E HN 0.361 nan 8.360 nan 0.000 0.452 221 S N 0.976 116.663 115.700 -0.022 0.000 2.400 221 S HA -0.071 4.404 4.470 0.008 0.000 0.232 221 S C 1.526 176.117 174.600 -0.015 0.000 1.025 221 S CA 0.592 58.781 58.200 -0.019 0.000 0.993 221 S CB -0.196 62.990 63.200 -0.023 0.000 0.808 221 S HN 0.242 nan 8.310 nan 0.000 0.478 222 I N 1.987 122.549 120.570 -0.012 0.000 2.967 222 I HA 0.092 4.267 4.170 0.008 0.000 0.284 222 I C 0.086 176.201 176.117 -0.003 0.000 1.145 222 I CA -0.206 61.089 61.300 -0.008 0.000 1.704 222 I CB -0.738 37.261 38.000 -0.002 0.000 1.385 222 I HN 0.058 nan 8.210 nan 0.000 0.673 223 K N 0.000 120.396 120.400 -0.006 0.000 2.780 223 K HA 0.000 4.325 4.320 0.008 0.000 0.191 223 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 223 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543