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 1fd9_1_A DATA FIRST_RESID 9 DATA SEQUENCE TDKDKLSYSI GADLGKNFKN QGIDVNPEAM AKGMQDAMSG AQLALTEQQM DATA SEQUENCE KDVLNKFQKD LMAKRTAEFN KKADENKVKG EAFLTENKNK PGVVVLPSGL DATA SEQUENCE QYKVINSGNG VKPGKSDTVT VEYTGRLIDG TVFDSTEKTG KPATFQVSQV DATA SEQUENCE IPGWTEALQL MPAGSTWEIY VPSGLAYGPR SVGGPIGPNE TLIFKIHLIS DATA SEQUENCE VKKS 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.704 174.700 0.006 0.000 1.109 9 T CA 0.000 62.101 62.100 0.002 0.000 1.349 9 T CB 0.000 68.870 68.868 0.003 0.000 0.612 10 D N 0.308 120.713 120.400 0.008 0.000 2.190 10 D HA -0.086 4.554 4.640 0.000 0.000 0.200 10 D C 1.907 178.218 176.300 0.017 0.000 0.992 10 D CA 1.784 55.791 54.000 0.012 0.000 0.854 10 D CB 0.009 40.815 40.800 0.010 0.000 0.936 10 D HN 0.636 nan 8.370 nan 0.000 0.462 11 K N 0.722 121.132 120.400 0.016 0.000 1.973 11 K HA -0.200 4.120 4.320 0.000 0.000 0.212 11 K C 1.344 177.961 176.600 0.028 0.000 1.047 11 K CA 1.780 58.078 56.287 0.020 0.000 0.937 11 K CB -0.074 32.434 32.500 0.015 0.000 0.721 11 K HN -0.101 nan 8.250 nan 0.000 0.440 12 D N 0.852 121.267 120.400 0.025 0.000 2.149 12 D HA -0.199 4.441 4.640 0.000 0.000 0.194 12 D C 1.872 178.203 176.300 0.052 0.000 1.001 12 D CA 1.263 55.283 54.000 0.033 0.000 0.849 12 D CB -0.078 40.731 40.800 0.016 0.000 0.939 12 D HN 0.244 nan 8.370 nan 0.000 0.449 13 K N 0.357 120.780 120.400 0.038 0.000 1.969 13 K HA -0.141 4.179 4.320 0.000 0.000 0.216 13 K C 2.179 178.833 176.600 0.090 0.000 1.048 13 K CA 0.530 56.846 56.287 0.049 0.000 0.948 13 K CB -1.244 31.273 32.500 0.029 0.000 0.726 13 K HN 0.201 nan 8.250 nan 0.000 0.442 14 L N 2.013 123.275 121.223 0.065 0.000 1.989 14 L HA -0.178 4.162 4.340 0.000 0.000 0.211 14 L C 2.149 179.058 176.870 0.066 0.000 1.071 14 L CA 1.901 56.778 54.840 0.061 0.000 0.749 14 L CB -1.037 41.045 42.059 0.038 0.000 0.890 14 L HN 0.150 nan 8.230 nan 0.000 0.431 15 S N -1.159 114.578 115.700 0.061 0.000 2.381 15 S HA -0.335 4.135 4.470 0.000 0.000 0.230 15 S C 1.841 176.471 174.600 0.050 0.000 1.052 15 S CA 2.020 60.248 58.200 0.047 0.000 1.068 15 S CB -0.979 62.251 63.200 0.049 0.000 0.918 15 S HN 0.686 nan 8.310 nan 0.000 0.448 16 Y N 2.710 123.005 120.300 -0.008 0.000 2.097 16 Y HA -0.235 4.315 4.550 -0.000 0.000 0.282 16 Y C 2.572 178.466 175.900 -0.009 0.000 1.152 16 Y CA 1.696 59.789 58.100 -0.012 0.000 1.136 16 Y CB -0.760 37.694 38.460 -0.010 0.000 0.975 16 Y HN 0.236 nan 8.280 nan 0.000 0.498 17 S N 0.804 116.555 115.700 0.084 0.000 2.365 17 S HA -0.271 4.199 4.470 0.000 0.000 0.225 17 S C 2.051 176.606 174.600 -0.075 0.000 1.039 17 S CA 1.986 60.197 58.200 0.018 0.000 1.033 17 S CB -0.815 62.433 63.200 0.080 0.000 0.887 17 S HN 0.530 nan 8.310 nan 0.000 0.447 18 I N 1.791 122.332 120.570 -0.048 0.000 2.127 18 I HA -0.161 4.009 4.170 0.000 0.000 0.241 18 I C 2.825 178.889 176.117 -0.088 0.000 1.075 18 I CA 1.388 62.663 61.300 -0.042 0.000 1.334 18 I CB -1.044 36.947 38.000 -0.016 0.000 1.040 18 I HN 0.413 nan 8.210 nan 0.000 0.405 19 G N 0.261 108.969 108.800 -0.152 0.000 2.422 19 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 19 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 19 G C 1.857 176.587 174.900 -0.283 0.000 1.146 19 G CA 0.799 45.773 45.100 -0.209 0.000 0.769 19 G HN 0.497 nan 8.290 nan 0.000 0.547 20 A N 0.891 123.468 122.820 -0.405 0.000 1.877 20 A HA -0.104 4.216 4.320 0.000 0.000 0.216 20 A C 2.116 179.599 177.584 -0.169 0.000 1.186 20 A CA 2.077 53.884 52.037 -0.383 0.000 0.620 20 A CB -0.629 18.080 19.000 -0.485 0.000 0.822 20 A HN 0.351 nan 8.150 nan 0.000 0.443 21 D N 0.171 120.504 120.400 -0.111 0.000 2.108 21 D HA -0.171 4.469 4.640 0.000 0.000 0.190 21 D C 1.984 178.300 176.300 0.026 0.000 0.995 21 D CA 1.804 55.789 54.000 -0.024 0.000 0.834 21 D CB -0.280 40.517 40.800 -0.005 0.000 0.967 21 D HN 0.410 nan 8.370 nan 0.000 0.446 22 L N 0.603 121.848 121.223 0.037 0.000 1.944 22 L HA -0.161 4.179 4.340 0.000 0.000 0.218 22 L C 2.880 179.815 176.870 0.108 0.000 1.075 22 L CA 1.760 56.717 54.840 0.195 0.000 0.767 22 L CB -1.296 40.839 42.059 0.126 0.000 0.890 22 L HN 0.158 nan 8.230 nan 0.000 0.434 23 G N -0.120 108.517 108.800 -0.273 0.000 2.596 23 G HA2 -0.390 3.570 3.960 0.000 0.000 0.223 23 G HA3 -0.390 3.570 3.960 0.000 0.000 0.223 23 G C 1.648 176.507 174.900 -0.069 0.000 1.120 23 G CA 1.494 46.375 45.100 -0.366 0.000 0.752 23 G HN 0.397 nan 8.290 nan 0.000 0.596 24 K N 0.439 120.845 120.400 0.011 0.000 1.985 24 K HA -0.132 4.188 4.320 0.000 0.000 0.210 24 K C 2.248 178.932 176.600 0.141 0.000 1.047 24 K CA 1.449 57.770 56.287 0.056 0.000 0.932 24 K CB -0.575 31.947 32.500 0.038 0.000 0.716 24 K HN 0.431 nan 8.250 nan 0.000 0.439 25 N N -0.807 118.013 118.700 0.201 0.000 2.027 25 N HA -0.238 4.502 4.740 0.000 0.000 0.200 25 N C 1.787 177.443 175.510 0.244 0.000 1.042 25 N CA 2.095 55.265 53.050 0.200 0.000 0.871 25 N CB -0.190 38.411 38.487 0.189 0.000 1.063 25 N HN 0.071 nan 8.380 nan 0.000 0.438 26 F N 1.620 121.587 119.950 0.028 0.000 2.015 26 F HA -0.275 4.252 4.527 -0.000 0.000 0.297 26 F C 2.554 178.382 175.800 0.046 0.000 1.141 26 F CA 1.289 59.319 58.000 0.051 0.000 1.192 26 F CB -1.250 37.771 39.000 0.035 0.000 0.957 26 F HN 0.033 nan 8.300 nan 0.000 0.491 27 K N 1.193 121.752 120.400 0.264 0.000 2.032 27 K HA -0.274 4.046 4.320 0.000 0.000 0.218 27 K C 1.671 178.334 176.600 0.105 0.000 1.054 27 K CA 2.314 58.683 56.287 0.137 0.000 0.941 27 K CB -1.194 31.354 32.500 0.080 0.000 0.720 27 K HN 0.500 nan 8.250 nan 0.000 0.449 28 N N 0.143 118.900 118.700 0.096 0.000 2.258 28 N HA -0.194 4.546 4.740 0.000 0.000 0.187 28 N C 1.920 177.464 175.510 0.056 0.000 1.012 28 N CA 1.144 54.234 53.050 0.066 0.000 0.870 28 N CB 0.005 38.527 38.487 0.059 0.000 0.977 28 N HN 0.464 nan 8.380 nan 0.000 0.434 29 Q N -0.793 119.048 119.800 0.068 0.000 2.080 29 Q HA 0.141 4.481 4.340 0.000 0.000 0.195 29 Q C 1.417 177.448 176.000 0.052 0.000 0.989 29 Q CA 1.139 56.967 55.803 0.043 0.000 0.838 29 Q CB 0.375 29.125 28.738 0.021 0.000 0.915 29 Q HN 0.404 nan 8.270 nan 0.000 0.482 30 G N -0.146 108.707 108.800 0.088 0.000 4.616 30 G HA2 0.083 4.043 3.960 0.000 0.000 0.214 30 G HA3 0.083 4.043 3.960 0.000 0.000 0.214 30 G C -0.037 174.958 174.900 0.159 0.000 0.653 30 G CA -0.536 44.621 45.100 0.096 0.000 0.816 30 G HN 0.131 nan 8.290 nan 0.000 0.601 31 I N 2.908 123.612 120.570 0.223 0.000 2.624 31 I HA 0.104 4.274 4.170 0.000 0.000 0.307 31 I C 0.096 176.326 176.117 0.188 0.000 1.191 31 I CA -0.026 61.446 61.300 0.287 0.000 1.708 31 I CB -0.054 38.167 38.000 0.368 0.000 1.521 31 I HN 0.090 nan 8.210 nan 0.000 0.805 32 D N 6.316 126.797 120.400 0.134 0.000 2.338 32 D HA 0.318 4.958 4.640 0.000 0.000 0.255 32 D C -0.014 176.316 176.300 0.049 0.000 1.237 32 D CA -0.260 53.788 54.000 0.080 0.000 0.883 32 D CB 0.777 41.616 40.800 0.064 0.000 1.087 32 D HN 0.314 nan 8.370 nan 0.000 0.485 33 V N 1.329 121.261 119.914 0.031 0.000 3.105 33 V HA 0.696 4.816 4.120 0.000 0.000 0.311 33 V C -1.211 174.872 176.094 -0.018 0.000 1.282 33 V CA -1.121 61.178 62.300 -0.002 0.000 1.065 33 V CB 1.776 33.595 31.823 -0.006 0.000 1.136 33 V HN 0.685 nan 8.190 nan 0.000 0.469 34 N N -1.660 117.021 118.700 -0.032 0.000 2.609 34 N HA 0.557 5.297 4.740 0.000 0.000 0.268 34 N C -2.686 172.794 175.510 -0.049 0.000 1.106 34 N CA -1.462 51.567 53.050 -0.035 0.000 0.823 34 N CB 1.857 40.329 38.487 -0.025 0.000 1.263 34 N HN 0.375 nan 8.380 nan 0.000 0.533 35 P HA -0.167 nan 4.420 nan 0.000 0.234 35 P C 0.596 177.861 177.300 -0.057 0.000 1.162 35 P CA 0.884 63.934 63.100 -0.083 0.000 0.759 35 P CB 0.327 31.965 31.700 -0.103 0.000 0.813 36 E N -0.273 119.902 120.200 -0.042 0.000 2.060 36 E HA -0.051 4.299 4.350 0.000 0.000 0.189 36 E C 1.911 178.494 176.600 -0.028 0.000 0.974 36 E CA 0.736 57.118 56.400 -0.030 0.000 0.808 36 E CB -0.280 29.406 29.700 -0.023 0.000 0.768 36 E HN 0.109 nan 8.360 nan 0.000 0.453 37 A N 0.972 123.775 122.820 -0.028 0.000 2.014 37 A HA -0.073 4.247 4.320 0.000 0.000 0.218 37 A C 2.081 179.648 177.584 -0.029 0.000 1.163 37 A CA 0.973 52.995 52.037 -0.025 0.000 0.652 37 A CB -0.410 18.575 19.000 -0.025 0.000 0.808 37 A HN 0.401 nan 8.150 nan 0.000 0.449 38 M N -0.591 118.986 119.600 -0.037 0.000 2.254 38 M HA -0.002 4.478 4.480 0.000 0.000 0.265 38 M C 2.084 178.363 176.300 -0.036 0.000 1.066 38 M CA 1.385 56.662 55.300 -0.039 0.000 1.123 38 M CB -0.104 32.462 32.600 -0.057 0.000 1.388 38 M HN 0.387 nan 8.290 nan 0.000 0.425 39 A N 0.125 122.922 122.820 -0.039 0.000 2.016 39 A HA -0.125 4.195 4.320 0.000 0.000 0.217 39 A C 1.944 179.515 177.584 -0.021 0.000 1.162 39 A CA 1.527 53.545 52.037 -0.032 0.000 0.662 39 A CB -0.437 18.543 19.000 -0.032 0.000 0.812 39 A HN 0.451 nan 8.150 nan 0.000 0.450 40 K N 0.334 120.722 120.400 -0.020 0.000 1.985 40 K HA -0.061 4.259 4.320 0.000 0.000 0.210 40 K C 1.956 178.548 176.600 -0.012 0.000 1.047 40 K CA 2.000 58.279 56.287 -0.015 0.000 0.932 40 K CB -1.195 31.296 32.500 -0.015 0.000 0.716 40 K HN 0.259 nan 8.250 nan 0.000 0.439 41 G N 0.798 109.590 108.800 -0.013 0.000 2.442 41 G HA2 -0.315 3.645 3.960 0.000 0.000 0.219 41 G HA3 -0.315 3.645 3.960 0.000 0.000 0.219 41 G C 1.619 176.515 174.900 -0.006 0.000 1.141 41 G CA 1.206 46.300 45.100 -0.010 0.000 0.763 41 G HN 0.435 nan 8.290 nan 0.000 0.554 42 M N -0.202 119.393 119.600 -0.007 0.000 2.108 42 M HA -0.116 4.364 4.480 0.000 0.000 0.261 42 M C 2.650 178.948 176.300 -0.003 0.000 1.066 42 M CA 2.096 57.393 55.300 -0.004 0.000 1.107 42 M CB -0.145 32.450 32.600 -0.008 0.000 1.356 42 M HN 0.399 nan 8.290 nan 0.000 0.406 43 Q N -0.008 119.789 119.800 -0.005 0.000 2.079 43 Q HA -0.212 4.129 4.340 0.000 0.000 0.200 43 Q C 1.434 177.433 176.000 -0.002 0.000 0.974 43 Q CA 1.851 57.652 55.803 -0.003 0.000 0.840 43 Q CB -0.052 28.683 28.738 -0.004 0.000 0.898 43 Q HN 0.546 nan 8.270 nan 0.000 0.430 44 D N 0.409 120.807 120.400 -0.003 0.000 2.103 44 D HA -0.217 4.423 4.640 0.000 0.000 0.190 44 D C 1.761 178.061 176.300 -0.001 0.000 0.997 44 D CA 1.537 55.535 54.000 -0.002 0.000 0.833 44 D CB -0.338 40.460 40.800 -0.003 0.000 0.961 44 D HN 0.401 nan 8.370 nan 0.000 0.447 45 A N 1.333 124.152 122.820 -0.000 0.000 1.859 45 A HA -0.243 4.077 4.320 0.000 0.000 0.218 45 A C 2.369 179.954 177.584 0.002 0.000 1.209 45 A CA 2.192 54.229 52.037 0.001 0.000 0.639 45 A CB -0.821 18.180 19.000 0.003 0.000 0.835 45 A HN 0.188 nan 8.150 nan 0.000 0.450 46 M N 0.355 119.957 119.600 0.002 0.000 2.159 46 M HA -0.140 4.340 4.480 0.000 0.000 0.263 46 M C 2.254 178.555 176.300 0.002 0.000 1.063 46 M CA 1.810 57.112 55.300 0.002 0.000 1.110 46 M CB -0.450 32.152 32.600 0.003 0.000 1.374 46 M HN 0.672 nan 8.290 nan 0.000 0.411 47 S N -0.548 115.152 115.700 0.001 0.000 2.607 47 S HA 0.127 4.597 4.470 0.000 0.000 0.224 47 S C 1.513 176.114 174.600 0.001 0.000 0.969 47 S CA 0.482 58.683 58.200 0.001 0.000 0.927 47 S CB -0.603 62.596 63.200 0.000 0.000 0.772 47 S HN 0.686 nan 8.310 nan 0.000 0.533 48 G N 1.014 109.815 108.800 0.001 0.000 2.187 48 G HA2 -0.189 3.771 3.960 0.000 0.000 0.261 48 G HA3 -0.189 3.771 3.960 0.000 0.000 0.261 48 G C 0.383 175.284 174.900 0.000 0.000 1.000 48 G CA 0.266 45.367 45.100 0.001 0.000 0.718 48 G HN 1.260 nan 8.290 nan 0.000 0.519 49 A N -0.799 122.021 122.820 -0.000 0.000 2.366 49 A HA 0.603 4.923 4.320 0.000 0.000 0.250 49 A C 0.820 178.404 177.584 -0.001 0.000 1.099 49 A CA 0.695 52.731 52.037 -0.000 0.000 0.794 49 A CB 0.229 19.229 19.000 -0.001 0.000 1.056 49 A HN 0.820 nan 8.150 nan 0.000 0.499 50 Q N -0.107 119.693 119.800 -0.001 0.000 2.311 50 Q HA 0.304 4.644 4.340 0.000 0.000 0.272 50 Q C -1.107 174.892 176.000 -0.002 0.000 1.012 50 Q CA 0.061 55.863 55.803 -0.001 0.000 0.891 50 Q CB 0.123 28.861 28.738 -0.001 0.000 1.201 50 Q HN 0.585 nan 8.270 nan 0.000 0.391 51 L N 3.692 124.914 121.223 -0.001 0.000 2.331 51 L HA 0.206 4.547 4.340 0.000 0.000 0.278 51 L C 1.184 178.052 176.870 -0.003 0.000 1.106 51 L CA -0.331 54.508 54.840 -0.002 0.000 0.824 51 L CB 0.972 43.030 42.059 -0.002 0.000 1.142 51 L HN 0.865 nan 8.230 nan 0.000 0.443 52 A N 5.360 128.177 122.820 -0.004 0.000 2.234 52 A HA 0.040 4.360 4.320 0.000 0.000 0.216 52 A C 0.664 178.245 177.584 -0.004 0.000 1.167 52 A CA 1.080 53.114 52.037 -0.005 0.000 0.698 52 A CB -0.391 18.605 19.000 -0.006 0.000 0.779 52 A HN 0.576 nan 8.150 nan 0.000 0.475 53 L N -0.474 120.747 121.223 -0.004 0.000 2.422 53 L HA 0.315 4.655 4.340 0.000 0.000 0.264 53 L C 0.062 176.931 176.870 -0.002 0.000 0.984 53 L CA -0.816 54.022 54.840 -0.003 0.000 0.819 53 L CB 2.327 44.383 42.059 -0.005 0.000 1.330 53 L HN 0.183 nan 8.230 nan 0.000 0.410 54 T N -2.388 112.166 114.554 -0.001 0.000 2.888 54 T HA 0.114 4.465 4.350 0.000 0.000 0.301 54 T C 0.963 175.664 174.700 0.001 0.000 1.001 54 T CA -0.442 61.658 62.100 0.000 0.000 1.147 54 T CB 0.939 69.807 68.868 0.001 0.000 0.931 54 T HN 0.703 nan 8.240 nan 0.000 0.541 55 E N 1.442 121.643 120.200 0.001 0.000 2.181 55 E HA -0.402 3.948 4.350 0.000 0.000 0.225 55 E C 1.963 178.565 176.600 0.004 0.000 1.073 55 E CA 2.133 58.535 56.400 0.002 0.000 0.916 55 E CB -0.261 29.440 29.700 0.003 0.000 0.793 55 E HN 0.868 nan 8.360 nan 0.000 0.472 56 Q N 1.076 120.878 119.800 0.004 0.000 1.935 56 Q HA -0.283 4.057 4.340 0.000 0.000 0.212 56 Q C 2.065 178.068 176.000 0.005 0.000 1.008 56 Q CA 2.328 58.133 55.803 0.005 0.000 0.868 56 Q CB -0.505 28.236 28.738 0.004 0.000 0.946 56 Q HN 0.311 nan 8.270 nan 0.000 0.418 57 Q N -0.788 119.014 119.800 0.004 0.000 2.094 57 Q HA -0.331 4.009 4.340 0.000 0.000 0.217 57 Q C 2.177 178.180 176.000 0.005 0.000 1.046 57 Q CA 2.764 58.569 55.803 0.004 0.000 0.911 57 Q CB -0.398 28.341 28.738 0.001 0.000 1.038 57 Q HN 0.543 nan 8.270 nan 0.000 0.422 58 M N -0.260 119.341 119.600 0.003 0.000 2.084 58 M HA -0.220 4.260 4.480 0.000 0.000 0.259 58 M C 2.187 178.493 176.300 0.010 0.000 1.072 58 M CA 1.578 56.879 55.300 0.002 0.000 1.107 58 M CB -0.378 32.221 32.600 -0.001 0.000 1.299 58 M HN -0.016 nan 8.290 nan 0.000 0.413 59 K N 0.954 121.362 120.400 0.012 0.000 2.034 59 K HA -0.181 4.139 4.320 0.000 0.000 0.214 59 K C 1.475 178.089 176.600 0.023 0.000 1.051 59 K CA 1.824 58.122 56.287 0.018 0.000 0.931 59 K CB -0.752 31.756 32.500 0.013 0.000 0.715 59 K HN 0.349 nan 8.250 nan 0.000 0.446 60 D N -0.361 120.050 120.400 0.018 0.000 2.126 60 D HA -0.183 4.457 4.640 0.000 0.000 0.190 60 D C 1.935 178.252 176.300 0.030 0.000 1.001 60 D CA 1.515 55.526 54.000 0.020 0.000 0.841 60 D CB -0.385 40.424 40.800 0.014 0.000 0.949 60 D HN 0.007 nan 8.370 nan 0.000 0.446 61 V N 1.061 120.991 119.914 0.028 0.000 2.453 61 V HA -0.151 3.969 4.120 0.000 0.000 0.247 61 V C 2.637 178.775 176.094 0.074 0.000 1.048 61 V CA 0.802 63.126 62.300 0.039 0.000 1.049 61 V CB -0.291 31.541 31.823 0.015 0.000 0.672 61 V HN 0.178 nan 8.190 nan 0.000 0.457 62 L N 0.125 121.388 121.223 0.066 0.000 2.017 62 L HA -0.168 4.172 4.340 0.000 0.000 0.208 62 L C 2.449 179.406 176.870 0.146 0.000 1.073 62 L CA 1.493 56.406 54.840 0.122 0.000 0.745 62 L CB -0.818 41.289 42.059 0.080 0.000 0.894 62 L HN 0.395 nan 8.230 nan 0.000 0.432 63 N N 0.184 118.932 118.700 0.079 0.000 2.192 63 N HA -0.227 4.513 4.740 0.000 0.000 0.188 63 N C 1.754 177.296 175.510 0.053 0.000 1.013 63 N CA 1.188 54.269 53.050 0.052 0.000 0.863 63 N CB -0.200 38.304 38.487 0.029 0.000 0.990 63 N HN 0.333 nan 8.380 nan 0.000 0.430 64 K N -0.101 120.345 120.400 0.077 0.000 2.243 64 K HA -0.028 4.292 4.320 0.000 0.000 0.201 64 K C 1.730 178.398 176.600 0.114 0.000 1.051 64 K CA 0.125 56.456 56.287 0.072 0.000 0.970 64 K CB -0.070 32.471 32.500 0.068 0.000 0.755 64 K HN 0.052 nan 8.250 nan 0.000 0.465 65 F N 2.382 122.325 119.950 -0.011 0.000 2.146 65 F HA -0.153 4.374 4.527 0.000 0.000 0.298 65 F C 2.189 177.975 175.800 -0.023 0.000 1.096 65 F CA 1.352 59.344 58.000 -0.014 0.000 1.275 65 F CB -0.104 38.887 39.000 -0.015 0.000 1.008 65 F HN 0.007 nan 8.300 nan 0.000 0.480 66 Q N 0.804 120.512 119.800 -0.153 0.000 2.016 66 Q HA -0.216 4.125 4.340 0.000 0.000 0.200 66 Q C 2.320 178.197 176.000 -0.205 0.000 0.978 66 Q CA 1.755 57.399 55.803 -0.265 0.000 0.833 66 Q CB -0.827 27.849 28.738 -0.104 0.000 0.895 66 Q HN 0.442 nan 8.270 nan 0.000 0.427 67 K N 0.680 121.017 120.400 -0.105 0.000 2.113 67 K HA -0.175 4.145 4.320 0.000 0.000 0.208 67 K C 1.314 177.857 176.600 -0.095 0.000 1.047 67 K CA 1.641 57.880 56.287 -0.078 0.000 0.928 67 K CB 0.098 32.576 32.500 -0.036 0.000 0.716 67 K HN 0.121 nan 8.250 nan 0.000 0.446 68 D N 0.389 120.724 120.400 -0.108 0.000 2.277 68 D HA -0.110 4.530 4.640 0.000 0.000 0.208 68 D C 1.802 178.004 176.300 -0.163 0.000 0.962 68 D CA 0.467 54.409 54.000 -0.097 0.000 0.865 68 D CB 0.125 40.901 40.800 -0.039 0.000 0.939 68 D HN 0.257 nan 8.370 nan 0.000 0.510 69 L N 0.444 121.492 121.223 -0.293 0.000 2.023 69 L HA -0.089 4.251 4.340 0.000 0.000 0.205 69 L C 2.447 179.204 176.870 -0.188 0.000 1.073 69 L CA 0.778 55.423 54.840 -0.326 0.000 0.745 69 L CB -0.164 41.592 42.059 -0.506 0.000 0.900 69 L HN -0.002 nan 8.230 nan 0.000 0.435 70 M N -0.405 119.094 119.600 -0.167 0.000 2.106 70 M HA -0.261 4.219 4.480 0.000 0.000 0.259 70 M C 2.146 178.395 176.300 -0.086 0.000 1.068 70 M CA 2.243 57.472 55.300 -0.118 0.000 1.100 70 M CB -0.168 32.370 32.600 -0.104 0.000 1.351 70 M HN 0.309 nan 8.290 nan 0.000 0.404 71 A N 0.329 123.103 122.820 -0.077 0.000 1.933 71 A HA -0.184 4.136 4.320 0.000 0.000 0.218 71 A C 2.040 179.602 177.584 -0.036 0.000 1.175 71 A CA 1.961 53.970 52.037 -0.047 0.000 0.628 71 A CB -0.569 18.408 19.000 -0.038 0.000 0.814 71 A HN 0.627 nan 8.150 nan 0.000 0.444 72 K N -0.610 119.759 120.400 -0.052 0.000 2.026 72 K HA -0.118 4.202 4.320 0.000 0.000 0.208 72 K C 2.342 178.932 176.600 -0.018 0.000 1.048 72 K CA 1.478 57.744 56.287 -0.034 0.000 0.929 72 K CB -0.200 32.269 32.500 -0.052 0.000 0.713 72 K HN 0.359 nan 8.250 nan 0.000 0.439 73 R N 0.412 120.891 120.500 -0.035 0.000 2.080 73 R HA -0.103 4.237 4.340 0.000 0.000 0.236 73 R C 2.442 178.765 176.300 0.038 0.000 1.137 73 R CA 2.024 58.118 56.100 -0.010 0.000 0.943 73 R CB -0.587 29.684 30.300 -0.048 0.000 0.846 73 R HN 0.187 nan 8.270 nan 0.000 0.431 74 T N 0.833 115.393 114.554 0.009 0.000 2.737 74 T HA -0.224 4.126 4.350 0.000 0.000 0.269 74 T C 1.824 176.584 174.700 0.100 0.000 1.040 74 T CA 1.447 63.576 62.100 0.047 0.000 1.142 74 T CB -0.311 68.557 68.868 0.001 0.000 0.861 74 T HN 0.428 nan 8.240 nan 0.000 0.456 75 A N 2.003 124.856 122.820 0.054 0.000 1.845 75 A HA -0.151 4.169 4.320 0.000 0.000 0.215 75 A C 2.327 179.947 177.584 0.061 0.000 1.195 75 A CA 1.479 53.544 52.037 0.047 0.000 0.616 75 A CB -0.502 18.511 19.000 0.023 0.000 0.832 75 A HN 0.355 nan 8.150 nan 0.000 0.443 76 E N -0.614 119.622 120.200 0.061 0.000 2.070 76 E HA -0.211 4.139 4.350 0.000 0.000 0.197 76 E C 1.730 178.376 176.600 0.076 0.000 1.004 76 E CA 1.277 57.710 56.400 0.055 0.000 0.805 76 E CB -0.866 28.865 29.700 0.051 0.000 0.744 76 E HN 0.629 nan 8.360 nan 0.000 0.451 77 F N 2.928 122.865 119.950 -0.022 0.000 2.025 77 F HA -0.264 4.263 4.527 0.000 0.000 0.297 77 F C 1.818 177.609 175.800 -0.015 0.000 1.132 77 F CA 1.921 59.908 58.000 -0.021 0.000 1.191 77 F CB -0.404 38.581 39.000 -0.025 0.000 0.963 77 F HN -0.016 nan 8.300 nan 0.000 0.481 78 N N 0.587 119.347 118.700 0.101 0.000 2.272 78 N HA -0.168 4.572 4.740 0.000 0.000 0.185 78 N C 1.651 177.115 175.510 -0.077 0.000 1.014 78 N CA 1.493 54.538 53.050 -0.008 0.000 0.870 78 N CB -0.396 38.139 38.487 0.081 0.000 0.975 78 N HN 0.456 nan 8.380 nan 0.000 0.433 79 K N 0.530 120.901 120.400 -0.049 0.000 2.116 79 K HA -0.017 4.303 4.320 0.000 0.000 0.203 79 K C 1.954 178.502 176.600 -0.087 0.000 1.052 79 K CA 0.700 56.957 56.287 -0.049 0.000 0.952 79 K CB 0.048 32.537 32.500 -0.019 0.000 0.729 79 K HN -0.070 nan 8.250 nan 0.000 0.446 80 K N 1.500 121.824 120.400 -0.128 0.000 2.057 80 K HA -0.070 4.250 4.320 0.000 0.000 0.207 80 K C 1.905 178.387 176.600 -0.197 0.000 1.049 80 K CA 1.460 57.657 56.287 -0.150 0.000 0.931 80 K CB -0.406 31.991 32.500 -0.172 0.000 0.714 80 K HN 0.129 nan 8.250 nan 0.000 0.440 81 A N 1.035 123.668 122.820 -0.313 0.000 1.883 81 A HA -0.217 4.103 4.320 0.000 0.000 0.217 81 A C 1.749 179.243 177.584 -0.149 0.000 1.186 81 A CA 2.302 54.164 52.037 -0.292 0.000 0.624 81 A CB -0.877 17.891 19.000 -0.386 0.000 0.822 81 A HN 0.428 nan 8.150 nan 0.000 0.444 82 D N -0.956 119.376 120.400 -0.113 0.000 2.144 82 D HA -0.113 4.527 4.640 0.000 0.000 0.200 82 D C 1.909 178.179 176.300 -0.050 0.000 0.978 82 D CA 1.383 55.346 54.000 -0.063 0.000 0.833 82 D CB -0.306 40.467 40.800 -0.044 0.000 0.961 82 D HN 0.766 nan 8.370 nan 0.000 0.470 83 E N 0.370 120.535 120.200 -0.059 0.000 2.047 83 E HA -0.166 4.184 4.350 0.000 0.000 0.191 83 E C 1.508 178.085 176.600 -0.037 0.000 0.987 83 E CA 0.892 57.266 56.400 -0.042 0.000 0.799 83 E CB 0.129 29.802 29.700 -0.045 0.000 0.752 83 E HN 0.054 nan 8.360 nan 0.000 0.449 84 N N 0.604 119.270 118.700 -0.057 0.000 2.331 84 N HA -0.131 4.609 4.740 0.000 0.000 0.180 84 N C 1.592 177.088 175.510 -0.023 0.000 1.019 84 N CA 0.911 53.934 53.050 -0.046 0.000 0.881 84 N CB -0.153 38.291 38.487 -0.071 0.000 0.972 84 N HN 0.067 nan 8.380 nan 0.000 0.435 85 K N 0.989 121.373 120.400 -0.026 0.000 2.062 85 K HA 0.070 4.390 4.320 0.000 0.000 0.205 85 K C 1.777 178.384 176.600 0.012 0.000 1.051 85 K CA 0.637 56.921 56.287 -0.005 0.000 0.941 85 K CB -0.458 32.034 32.500 -0.013 0.000 0.719 85 K HN -0.134 nan 8.250 nan 0.000 0.440 86 V N 1.410 121.326 119.914 0.003 0.000 2.295 86 V HA -0.259 3.861 4.120 0.000 0.000 0.246 86 V C 2.078 178.189 176.094 0.028 0.000 1.049 86 V CA 2.044 64.352 62.300 0.012 0.000 1.024 86 V CB -0.376 31.449 31.823 0.003 0.000 0.648 86 V HN 0.350 nan 8.190 nan 0.000 0.447 87 K N 0.071 120.486 120.400 0.026 0.000 2.097 87 K HA -0.086 4.234 4.320 0.000 0.000 0.205 87 K C 2.256 178.908 176.600 0.088 0.000 1.050 87 K CA 1.360 57.675 56.287 0.047 0.000 0.938 87 K CB -0.642 31.871 32.500 0.023 0.000 0.718 87 K HN 0.553 nan 8.250 nan 0.000 0.442 88 G N 1.868 110.711 108.800 0.071 0.000 2.418 88 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 88 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 88 G C 1.215 176.209 174.900 0.157 0.000 1.158 88 G CA 0.680 45.849 45.100 0.115 0.000 0.771 88 G HN 0.322 nan 8.290 nan 0.000 0.545 89 E N 0.626 120.884 120.200 0.097 0.000 2.208 89 E HA 0.067 4.417 4.350 0.000 0.000 0.193 89 E C 2.847 179.485 176.600 0.063 0.000 0.988 89 E CA 0.574 57.019 56.400 0.075 0.000 0.828 89 E CB -0.090 29.636 29.700 0.043 0.000 0.763 89 E HN 0.428 nan 8.360 nan 0.000 0.478 90 A N 1.368 124.233 122.820 0.075 0.000 1.897 90 A HA -0.144 4.176 4.320 0.000 0.000 0.215 90 A C 1.949 179.568 177.584 0.059 0.000 1.181 90 A CA 0.777 52.845 52.037 0.053 0.000 0.620 90 A CB -0.644 18.390 19.000 0.057 0.000 0.821 90 A HN 0.290 nan 8.150 nan 0.000 0.443 91 F N 0.834 120.779 119.950 -0.009 0.000 2.102 91 F HA -0.148 4.379 4.527 0.000 0.000 0.298 91 F C 1.849 177.626 175.800 -0.039 0.000 1.105 91 F CA 1.810 59.800 58.000 -0.016 0.000 1.239 91 F CB -0.307 38.699 39.000 0.010 0.000 0.991 91 F HN 0.136 nan 8.300 nan 0.000 0.474 92 L N -0.673 120.501 121.223 -0.081 0.000 2.093 92 L HA -0.195 4.145 4.340 0.000 0.000 0.208 92 L C 2.356 179.093 176.870 -0.221 0.000 1.085 92 L CA 1.644 56.374 54.840 -0.183 0.000 0.755 92 L CB -1.218 40.868 42.059 0.044 0.000 0.904 92 L HN 0.136 nan 8.230 nan 0.000 0.435 93 T N -0.792 113.682 114.554 -0.134 0.000 2.746 93 T HA -0.222 4.129 4.350 0.000 0.000 0.267 93 T C 1.758 176.357 174.700 -0.168 0.000 1.039 93 T CA 1.699 63.728 62.100 -0.117 0.000 1.142 93 T CB -0.076 68.753 68.868 -0.064 0.000 0.866 93 T HN 0.328 nan 8.240 nan 0.000 0.444 94 E N 1.711 121.789 120.200 -0.203 0.000 2.051 94 E HA -0.160 4.190 4.350 0.000 0.000 0.192 94 E C 2.028 178.435 176.600 -0.322 0.000 0.991 94 E CA 1.578 57.844 56.400 -0.222 0.000 0.799 94 E CB -0.455 29.123 29.700 -0.203 0.000 0.748 94 E HN 0.366 nan 8.360 nan 0.000 0.449 95 N N 0.285 118.669 118.700 -0.526 0.000 2.223 95 N HA -0.171 4.569 4.740 0.000 0.000 0.185 95 N C 1.510 176.773 175.510 -0.412 0.000 1.016 95 N CA 1.375 54.059 53.050 -0.609 0.000 0.863 95 N CB -0.154 37.715 38.487 -1.029 0.000 0.983 95 N HN 0.208 nan 8.380 nan 0.000 0.429 96 K N 0.087 120.302 120.400 -0.308 0.000 2.173 96 K HA -0.171 4.149 4.320 0.000 0.000 0.207 96 K C 1.099 177.588 176.600 -0.185 0.000 1.046 96 K CA 1.366 57.525 56.287 -0.213 0.000 0.929 96 K CB -0.019 32.391 32.500 -0.150 0.000 0.720 96 K HN 0.302 nan 8.250 nan 0.000 0.453 97 N N 0.984 119.576 118.700 -0.180 0.000 2.220 97 N HA -0.065 4.675 4.740 0.000 0.000 0.182 97 N C -0.106 175.317 175.510 -0.145 0.000 1.023 97 N CA 0.584 53.549 53.050 -0.142 0.000 0.856 97 N CB -0.066 38.348 38.487 -0.121 0.000 0.997 97 N HN 0.150 nan 8.380 nan 0.000 0.429 98 K N 1.986 122.281 120.400 -0.175 0.000 2.600 98 K HA -0.046 4.274 4.320 0.000 0.000 0.280 98 K C -2.324 174.197 176.600 -0.131 0.000 0.971 98 K CA -0.597 55.597 56.287 -0.155 0.000 1.053 98 K CB -0.297 32.087 32.500 -0.195 0.000 0.856 98 K HN 0.068 nan 8.250 nan 0.000 0.495 99 P HA -0.125 nan 4.420 nan 0.000 0.261 99 P C 0.689 177.937 177.300 -0.087 0.000 1.173 99 P CA 1.087 64.139 63.100 -0.079 0.000 0.760 99 P CB 0.403 32.070 31.700 -0.054 0.000 0.783 100 G N 1.305 110.046 108.800 -0.097 0.000 2.212 100 G HA2 -0.253 3.707 3.960 0.000 0.000 0.266 100 G HA3 -0.253 3.707 3.960 0.000 0.000 0.266 100 G C 0.179 174.971 174.900 -0.180 0.000 0.978 100 G CA 0.055 45.085 45.100 -0.118 0.000 0.632 100 G HN 0.556 nan 8.290 nan 0.000 0.537 101 V N 1.325 121.128 119.914 -0.186 0.000 2.488 101 V HA 0.483 4.603 4.120 0.000 0.000 0.277 101 V C 0.779 176.687 176.094 -0.311 0.000 1.046 101 V CA -0.396 61.761 62.300 -0.239 0.000 0.986 101 V CB 1.618 33.300 31.823 -0.234 0.000 0.989 101 V HN 0.264 nan 8.190 nan 0.000 0.475 102 V N 6.014 125.622 119.914 -0.511 0.000 2.483 102 V HA 0.440 4.560 4.120 0.000 0.000 0.295 102 V C -0.032 175.860 176.094 -0.336 0.000 1.035 102 V CA -0.572 61.416 62.300 -0.519 0.000 0.896 102 V CB 1.891 33.145 31.823 -0.948 0.000 0.986 102 V HN 0.595 nan 8.190 nan 0.000 0.447 103 V N 6.258 126.076 119.914 -0.160 0.000 2.435 103 V HA 0.487 4.607 4.120 0.000 0.000 0.290 103 V C -0.033 176.068 176.094 0.012 0.000 1.030 103 V CA -0.441 61.829 62.300 -0.050 0.000 0.881 103 V CB 1.554 33.348 31.823 -0.048 0.000 0.983 103 V HN 0.624 nan 8.190 nan 0.000 0.445 104 L N 5.695 126.965 121.223 0.079 0.000 2.358 104 L HA 0.430 4.770 4.340 0.000 0.000 0.268 104 L C -1.314 175.600 176.870 0.073 0.000 1.032 104 L CA -1.671 53.233 54.840 0.106 0.000 0.805 104 L CB 1.477 43.639 42.059 0.171 0.000 1.253 104 L HN 0.388 nan 8.230 nan 0.000 0.452 105 P HA -0.213 nan 4.420 nan 0.000 0.216 105 P C 1.347 178.676 177.300 0.048 0.000 1.154 105 P CA 1.473 64.602 63.100 0.047 0.000 0.865 105 P CB 0.105 31.831 31.700 0.043 0.000 0.789 106 S N -2.343 113.394 115.700 0.060 0.000 2.603 106 S HA 0.165 4.635 4.470 0.000 0.000 0.229 106 S C 1.725 176.366 174.600 0.068 0.000 0.972 106 S CA 0.742 58.978 58.200 0.059 0.000 0.935 106 S CB -1.161 62.076 63.200 0.062 0.000 0.769 106 S HN 0.348 nan 8.310 nan 0.000 0.536 107 G N 0.267 109.110 108.800 0.072 0.000 2.217 107 G HA2 -0.257 3.703 3.960 0.000 0.000 0.246 107 G HA3 -0.257 3.703 3.960 0.000 0.000 0.246 107 G C -0.053 174.915 174.900 0.113 0.000 0.990 107 G CA 0.069 45.215 45.100 0.076 0.000 0.627 107 G HN 0.736 nan 8.290 nan 0.000 0.522 108 L N 1.609 122.914 121.223 0.137 0.000 2.453 108 L HA 0.588 4.928 4.340 0.000 0.000 0.272 108 L C 0.330 177.330 176.870 0.218 0.000 1.182 108 L CA 0.348 55.303 54.840 0.191 0.000 0.858 108 L CB 0.558 42.730 42.059 0.188 0.000 1.120 108 L HN 0.424 nan 8.230 nan 0.000 0.474 109 Q N 4.622 124.592 119.800 0.283 0.000 2.377 109 Q HA 0.547 4.887 4.340 0.000 0.000 0.271 109 Q C -1.658 174.593 176.000 0.418 0.000 1.077 109 Q CA -0.672 55.294 55.803 0.271 0.000 0.820 109 Q CB 2.516 31.390 28.738 0.228 0.000 1.347 109 Q HN 0.700 nan 8.270 nan 0.000 0.444 110 Y N -1.558 118.842 120.300 0.165 0.000 2.625 110 Y HA 0.719 5.269 4.550 0.000 0.000 0.338 110 Y C -1.606 174.269 175.900 -0.042 0.000 1.123 110 Y CA -1.230 56.892 58.100 0.036 0.000 1.046 110 Y CB 1.866 40.248 38.460 -0.130 0.000 1.299 110 Y HN 0.498 nan 8.280 nan 0.000 0.464 111 K N 1.931 122.336 120.400 0.008 0.000 2.507 111 K HA 0.623 4.943 4.320 0.000 0.000 0.251 111 K C -2.103 174.413 176.600 -0.139 0.000 0.943 111 K CA -0.845 55.389 56.287 -0.089 0.000 0.794 111 K CB 2.281 34.853 32.500 0.120 0.000 1.188 111 K HN 0.738 nan 8.250 nan 0.000 0.428 112 V N 6.785 126.560 119.914 -0.232 0.000 2.405 112 V HA 0.055 4.175 4.120 0.000 0.000 0.264 112 V C 1.492 177.577 176.094 -0.014 0.000 1.048 112 V CA -0.421 61.744 62.300 -0.224 0.000 0.966 112 V CB 0.566 32.282 31.823 -0.178 0.000 1.015 112 V HN 0.797 nan 8.190 nan 0.000 0.477 113 I N 2.781 123.396 120.570 0.074 0.000 2.233 113 I HA 0.017 4.187 4.170 0.000 0.000 0.243 113 I C 1.053 177.221 176.117 0.085 0.000 1.093 113 I CA 1.265 62.613 61.300 0.081 0.000 1.380 113 I CB -0.459 37.600 38.000 0.099 0.000 1.067 113 I HN 0.739 nan 8.210 nan 0.000 0.413 114 N N 0.267 119.050 118.700 0.138 0.000 2.455 114 N HA 0.038 4.778 4.740 0.000 0.000 0.285 114 N C -1.351 174.270 175.510 0.185 0.000 1.080 114 N CA -0.025 53.097 53.050 0.120 0.000 0.932 114 N CB 2.181 40.710 38.487 0.071 0.000 1.610 114 N HN -0.144 nan 8.380 nan 0.000 0.493 115 S N 1.491 117.288 115.700 0.161 0.000 2.513 115 S HA 0.572 5.042 4.470 0.000 0.000 0.276 115 S C 0.620 175.296 174.600 0.125 0.000 1.254 115 S CA -0.342 57.971 58.200 0.190 0.000 1.053 115 S CB 0.484 63.783 63.200 0.165 0.000 0.958 115 S HN 0.617 nan 8.310 nan 0.000 0.491 116 G N 2.660 111.525 108.800 0.109 0.000 2.525 116 G HA2 0.317 4.277 3.960 0.000 0.000 0.287 116 G HA3 0.317 4.277 3.960 0.000 0.000 0.287 116 G C 0.272 175.199 174.900 0.045 0.000 1.350 116 G CA -0.440 44.698 45.100 0.064 0.000 1.039 116 G HN 0.813 nan 8.290 nan 0.000 0.513 117 N N -2.180 116.535 118.700 0.025 0.000 2.116 117 N HA 0.223 4.963 4.740 0.000 0.000 0.230 117 N C 0.749 176.260 175.510 0.001 0.000 1.326 117 N CA 0.287 53.347 53.050 0.017 0.000 0.867 117 N CB 0.481 38.981 38.487 0.021 0.000 1.174 117 N HN 0.681 nan 8.380 nan 0.000 0.506 118 G N 0.422 109.215 108.800 -0.013 0.000 2.553 118 G HA2 0.436 4.396 3.960 0.000 0.000 0.278 118 G HA3 0.436 4.396 3.960 0.000 0.000 0.278 118 G C 0.054 174.932 174.900 -0.037 0.000 1.349 118 G CA -0.154 44.931 45.100 -0.025 0.000 1.037 118 G HN 0.341 nan 8.290 nan 0.000 0.508 119 V N -2.436 117.453 119.914 -0.043 0.000 3.003 119 V HA 0.474 4.594 4.120 0.000 0.000 0.305 119 V C 0.094 176.142 176.094 -0.076 0.000 1.078 119 V CA -1.023 61.248 62.300 -0.048 0.000 1.083 119 V CB 0.805 32.604 31.823 -0.041 0.000 1.039 119 V HN 0.574 nan 8.190 nan 0.000 0.481 120 K N 4.125 124.478 120.400 -0.079 0.000 2.249 120 K HA 0.426 4.746 4.320 0.000 0.000 0.280 120 K C -2.380 174.161 176.600 -0.099 0.000 1.033 120 K CA -1.482 54.737 56.287 -0.112 0.000 0.946 120 K CB 0.939 33.378 32.500 -0.101 0.000 1.005 120 K HN 0.668 nan 8.250 nan 0.000 0.469 121 P HA 0.038 nan 4.420 nan 0.000 0.274 121 P C -0.179 177.077 177.300 -0.073 0.000 1.231 121 P CA -0.316 62.730 63.100 -0.089 0.000 0.790 121 P CB 0.938 32.578 31.700 -0.099 0.000 0.951 122 G N 1.416 110.185 108.800 -0.051 0.000 2.522 122 G HA2 0.191 4.151 3.960 0.000 0.000 0.304 122 G HA3 0.191 4.151 3.960 0.000 0.000 0.304 122 G C 0.763 175.642 174.900 -0.034 0.000 1.210 122 G CA -0.664 44.413 45.100 -0.039 0.000 0.960 122 G HN 0.359 nan 8.290 nan 0.000 0.497 123 K N -0.454 119.930 120.400 -0.027 0.000 2.152 123 K HA -0.134 4.186 4.320 0.000 0.000 0.206 123 K C 2.468 179.059 176.600 -0.015 0.000 1.048 123 K CA 1.843 58.117 56.287 -0.022 0.000 0.933 123 K CB -0.028 32.461 32.500 -0.018 0.000 0.721 123 K HN 0.450 nan 8.250 nan 0.000 0.447 124 S N 0.126 115.818 115.700 -0.013 0.000 2.535 124 S HA 0.037 4.507 4.470 0.000 0.000 0.214 124 S C 0.213 174.811 174.600 -0.004 0.000 0.980 124 S CA -0.450 57.746 58.200 -0.007 0.000 0.907 124 S CB 0.043 63.239 63.200 -0.007 0.000 0.790 124 S HN 0.036 nan 8.310 nan 0.000 0.510 125 D N 2.626 123.020 120.400 -0.009 0.000 2.361 125 D HA 0.259 4.899 4.640 0.000 0.000 0.239 125 D C -0.136 176.168 176.300 0.005 0.000 1.200 125 D CA 0.587 54.582 54.000 -0.008 0.000 0.915 125 D CB 0.481 41.269 40.800 -0.020 0.000 1.170 125 D HN 0.065 nan 8.370 nan 0.000 0.444 126 T N 0.430 114.988 114.554 0.006 0.000 2.867 126 T HA 0.469 4.819 4.350 0.000 0.000 0.282 126 T C -0.189 174.523 174.700 0.020 0.000 1.000 126 T CA -0.532 61.581 62.100 0.023 0.000 1.042 126 T CB 1.403 70.277 68.868 0.009 0.000 0.973 126 T HN -0.019 nan 8.240 nan 0.000 0.465 127 V N 2.444 122.393 119.914 0.059 0.000 2.864 127 V HA 0.631 4.751 4.120 0.000 0.000 0.314 127 V C -0.207 175.930 176.094 0.070 0.000 1.073 127 V CA -0.596 61.733 62.300 0.047 0.000 0.956 127 V CB 2.652 34.507 31.823 0.053 0.000 1.023 127 V HN 0.970 nan 8.190 nan 0.000 0.435 128 T N 3.591 118.158 114.554 0.021 0.000 2.812 128 T HA 0.721 5.071 4.350 0.000 0.000 0.282 128 T C -0.666 174.046 174.700 0.019 0.000 0.990 128 T CA -0.375 61.736 62.100 0.020 0.000 0.960 128 T CB 1.399 70.255 68.868 -0.020 0.000 0.948 128 T HN 0.825 nan 8.240 nan 0.000 0.438 129 V N 0.640 120.625 119.914 0.119 0.000 3.182 129 V HA 0.802 4.922 4.120 0.000 0.000 0.308 129 V C -1.398 174.835 176.094 0.232 0.000 1.240 129 V CA -1.152 61.218 62.300 0.115 0.000 1.063 129 V CB 2.389 34.314 31.823 0.171 0.000 1.076 129 V HN 0.786 nan 8.190 nan 0.000 0.446 130 E N 0.341 120.681 120.200 0.232 0.000 2.293 130 E HA 0.761 5.111 4.350 0.000 0.000 0.270 130 E C -1.960 174.857 176.600 0.361 0.000 0.879 130 E CA -0.554 56.002 56.400 0.260 0.000 0.756 130 E CB 2.524 32.345 29.700 0.202 0.000 1.208 130 E HN 0.876 nan 8.360 nan 0.000 0.428 131 Y N -1.711 118.706 120.300 0.196 0.000 2.713 131 Y HA 0.647 5.197 4.550 0.000 0.000 0.335 131 Y C -1.359 174.661 175.900 0.201 0.000 1.222 131 Y CA -0.889 57.339 58.100 0.212 0.000 1.061 131 Y CB 1.561 40.210 38.460 0.316 0.000 1.314 131 Y HN 0.238 nan 8.280 nan 0.000 0.453 132 T N 1.415 116.144 114.554 0.292 0.000 2.991 132 T HA 0.649 4.999 4.350 0.000 0.000 0.303 132 T C -0.558 174.224 174.700 0.135 0.000 1.015 132 T CA -0.385 61.757 62.100 0.070 0.000 1.007 132 T CB 1.423 70.278 68.868 -0.021 0.000 1.034 132 T HN 1.141 nan 8.240 nan 0.000 0.446 133 G N 2.481 111.155 108.800 -0.210 0.000 2.416 133 G HA2 0.748 4.708 3.960 0.000 0.000 0.324 133 G HA3 0.748 4.708 3.960 0.000 0.000 0.324 133 G C -0.632 173.401 174.900 -1.445 0.000 1.194 133 G CA -0.918 43.592 45.100 -0.983 0.000 0.922 133 G HN 0.817 nan 8.290 nan 0.000 0.467 134 R N 1.448 121.507 120.500 -0.736 0.000 2.808 134 R HA 0.697 5.037 4.340 0.000 0.000 0.272 134 R C -1.049 175.339 176.300 0.147 0.000 0.995 134 R CA -1.023 54.930 56.100 -0.245 0.000 0.917 134 R CB 1.340 31.550 30.300 -0.150 0.000 1.217 134 R HN 0.354 nan 8.270 nan 0.000 0.471 135 L N 1.645 122.977 121.223 0.181 0.000 2.454 135 L HA 0.332 4.672 4.340 0.000 0.000 0.256 135 L C 1.732 178.561 176.870 -0.068 0.000 1.136 135 L CA -0.741 54.141 54.840 0.070 0.000 0.804 135 L CB 0.624 42.715 42.059 0.053 0.000 1.181 135 L HN 0.665 nan 8.230 nan 0.000 0.469 136 I N 0.613 121.072 120.570 -0.184 0.000 2.399 136 I HA -0.272 3.898 4.170 0.000 0.000 0.254 136 I C 1.235 177.267 176.117 -0.142 0.000 1.146 136 I CA 1.285 62.389 61.300 -0.326 0.000 1.412 136 I CB -0.392 37.350 38.000 -0.430 0.000 1.076 136 I HN 0.776 nan 8.210 nan 0.000 0.432 137 D N 0.279 120.638 120.400 -0.068 0.000 2.370 137 D HA 0.140 4.780 4.640 0.000 0.000 0.230 137 D C 1.430 177.726 176.300 -0.006 0.000 1.143 137 D CA 0.446 54.432 54.000 -0.023 0.000 0.834 137 D CB 0.009 40.802 40.800 -0.012 0.000 0.944 137 D HN 0.338 nan 8.370 nan 0.000 0.504 138 G N -0.287 108.507 108.800 -0.011 0.000 2.284 138 G HA2 -0.320 3.641 3.960 0.000 0.000 0.261 138 G HA3 -0.320 3.641 3.960 0.000 0.000 0.261 138 G C 0.598 175.498 174.900 -0.001 0.000 0.997 138 G CA 0.446 45.545 45.100 -0.002 0.000 0.621 138 G HN 0.471 nan 8.290 nan 0.000 0.534 139 T N 2.003 116.567 114.554 0.016 0.000 2.793 139 T HA 0.377 4.727 4.350 0.000 0.000 0.289 139 T C 0.754 175.477 174.700 0.038 0.000 0.956 139 T CA 0.209 62.329 62.100 0.032 0.000 1.177 139 T CB 1.490 70.390 68.868 0.053 0.000 0.897 139 T HN 0.466 nan 8.240 nan 0.000 0.533 140 V N 6.537 126.441 119.914 -0.016 0.000 2.470 140 V HA 0.127 4.247 4.120 0.000 0.000 0.276 140 V C 0.858 176.928 176.094 -0.040 0.000 1.040 140 V CA 0.019 62.252 62.300 -0.111 0.000 1.008 140 V CB -0.194 31.565 31.823 -0.108 0.000 0.990 140 V HN 0.936 nan 8.190 nan 0.000 0.477 141 F N 1.016 120.964 119.950 -0.003 0.000 2.717 141 F HA 0.584 5.111 4.527 0.000 0.000 0.297 141 F C 0.390 176.223 175.800 0.056 0.000 1.113 141 F CA -0.381 57.627 58.000 0.013 0.000 1.319 141 F CB 0.417 39.416 39.000 -0.002 0.000 1.097 141 F HN 0.453 nan 8.300 nan 0.000 0.595 142 D N -0.305 119.945 120.400 -0.251 0.000 2.663 142 D HA 0.469 5.109 4.640 0.000 0.000 0.233 142 D C -1.542 174.660 176.300 -0.164 0.000 1.240 142 D CA -0.110 53.883 54.000 -0.011 0.000 0.774 142 D CB 2.267 43.282 40.800 0.358 0.000 1.443 142 D HN 0.081 nan 8.370 nan 0.000 0.441 143 S N 0.080 115.641 115.700 -0.232 0.000 2.614 143 S HA 0.346 4.816 4.470 0.000 0.000 0.280 143 S C 0.262 174.631 174.600 -0.385 0.000 1.111 143 S CA 0.142 58.087 58.200 -0.425 0.000 0.847 143 S CB 0.651 63.718 63.200 -0.221 0.000 1.079 143 S HN 0.463 nan 8.310 nan 0.000 0.452 144 T N 0.301 114.598 114.554 -0.427 0.000 3.129 144 T HA 0.241 4.591 4.350 0.000 0.000 0.251 144 T C 1.214 175.858 174.700 -0.095 0.000 1.117 144 T CA 0.809 62.791 62.100 -0.195 0.000 1.034 144 T CB -0.160 68.648 68.868 -0.101 0.000 0.968 144 T HN 0.639 nan 8.240 nan 0.000 0.526 145 E N 1.690 121.831 120.200 -0.099 0.000 2.051 145 E HA -0.107 4.243 4.350 0.000 0.000 0.192 145 E C 2.138 178.714 176.600 -0.040 0.000 0.991 145 E CA 1.148 57.516 56.400 -0.052 0.000 0.799 145 E CB -0.021 29.648 29.700 -0.050 0.000 0.748 145 E HN 0.520 nan 8.360 nan 0.000 0.449 146 K N -0.531 119.840 120.400 -0.048 0.000 2.001 146 K HA -0.177 4.143 4.320 0.000 0.000 0.214 146 K C 2.414 179.002 176.600 -0.020 0.000 1.050 146 K CA 1.809 58.078 56.287 -0.030 0.000 0.934 146 K CB -0.563 31.921 32.500 -0.028 0.000 0.718 146 K HN 0.139 nan 8.250 nan 0.000 0.443 147 T N -0.968 113.573 114.554 -0.022 0.000 3.007 147 T HA -0.027 4.323 4.350 0.000 0.000 0.270 147 T C 1.425 176.120 174.700 -0.009 0.000 1.107 147 T CA 1.416 63.509 62.100 -0.011 0.000 1.118 147 T CB -0.445 68.419 68.868 -0.006 0.000 0.889 147 T HN 0.543 nan 8.240 nan 0.000 0.506 148 G N 1.035 109.827 108.800 -0.012 0.000 2.196 148 G HA2 -0.274 3.686 3.960 0.000 0.000 0.268 148 G HA3 -0.274 3.686 3.960 0.000 0.000 0.268 148 G C 0.033 174.935 174.900 0.002 0.000 0.975 148 G CA 0.738 45.835 45.100 -0.005 0.000 0.648 148 G HN 0.645 nan 8.290 nan 0.000 0.538 149 K N 0.895 121.296 120.400 0.001 0.000 2.292 149 K HA 0.498 4.818 4.320 0.000 0.000 0.257 149 K C -2.621 173.990 176.600 0.018 0.000 0.940 149 K CA -2.146 54.146 56.287 0.007 0.000 0.811 149 K CB 2.232 34.732 32.500 -0.000 0.000 1.120 149 K HN -0.042 nan 8.250 nan 0.000 0.428 150 P HA -0.058 nan 4.420 nan 0.000 0.269 150 P C -1.104 176.217 177.300 0.036 0.000 1.211 150 P CA -0.038 63.096 63.100 0.057 0.000 0.781 150 P CB 0.590 32.315 31.700 0.041 0.000 0.877 151 A N 1.389 124.261 122.820 0.086 0.000 2.320 151 A HA 0.696 5.016 4.320 0.000 0.000 0.334 151 A C -0.450 176.979 177.584 -0.259 0.000 1.147 151 A CA -0.258 51.715 52.037 -0.106 0.000 0.820 151 A CB 0.708 19.716 19.000 0.014 0.000 1.218 151 A HN 0.440 nan 8.150 nan 0.000 0.482 152 T N 1.688 115.918 114.554 -0.540 0.000 2.841 152 T HA 0.661 5.011 4.350 0.000 0.000 0.285 152 T C -1.217 173.127 174.700 -0.592 0.000 0.991 152 T CA 0.159 62.038 62.100 -0.369 0.000 0.966 152 T CB 0.115 68.874 68.868 -0.182 0.000 0.962 152 T HN 0.386 nan 8.240 nan 0.000 0.438 153 F N 0.893 120.862 119.950 0.033 0.000 2.629 153 F HA 0.552 5.079 4.527 0.000 0.000 0.316 153 F C 0.195 175.996 175.800 0.002 0.000 1.081 153 F CA -1.316 56.691 58.000 0.013 0.000 0.954 153 F CB 1.845 40.852 39.000 0.012 0.000 1.337 153 F HN 0.327 nan 8.300 nan 0.000 0.474 154 Q N 0.728 120.651 119.800 0.205 0.000 2.274 154 Q HA 0.383 4.724 4.340 0.000 0.000 0.256 154 Q C 0.404 176.458 176.000 0.091 0.000 0.927 154 Q CA -0.390 55.475 55.803 0.103 0.000 0.939 154 Q CB 1.819 30.592 28.738 0.058 0.000 1.201 154 Q HN 0.698 nan 8.270 nan 0.000 0.426 155 V N 2.808 122.755 119.914 0.055 0.000 2.363 155 V HA -0.344 3.776 4.120 0.000 0.000 0.254 155 V C 2.006 178.099 176.094 -0.002 0.000 1.074 155 V CA 2.500 64.812 62.300 0.020 0.000 1.069 155 V CB -0.771 31.047 31.823 -0.009 0.000 0.659 155 V HN 0.952 nan 8.190 nan 0.000 0.455 156 S N -0.875 114.824 115.700 -0.001 0.000 2.527 156 S HA -0.075 4.395 4.470 0.000 0.000 0.222 156 S C 1.598 176.185 174.600 -0.021 0.000 0.985 156 S CA 0.261 58.452 58.200 -0.014 0.000 0.921 156 S CB -0.134 63.060 63.200 -0.010 0.000 0.772 156 S HN 0.640 nan 8.310 nan 0.000 0.529 157 Q N 1.616 121.411 119.800 -0.008 0.000 2.403 157 Q HA 0.238 4.578 4.340 0.000 0.000 0.203 157 Q C 1.004 176.961 176.000 -0.073 0.000 0.932 157 Q CA 0.147 55.942 55.803 -0.014 0.000 0.945 157 Q CB -0.264 28.494 28.738 0.033 0.000 1.045 157 Q HN 0.733 nan 8.270 nan 0.000 0.511 158 V N -1.356 118.480 119.914 -0.130 0.000 3.234 158 V HA 0.436 4.556 4.120 0.000 0.000 0.317 158 V C 0.864 176.794 176.094 -0.274 0.000 1.081 158 V CA -1.485 60.635 62.300 -0.300 0.000 1.037 158 V CB 0.645 32.205 31.823 -0.438 0.000 1.148 158 V HN 0.179 nan 8.190 nan 0.000 0.453 159 I N -2.100 118.212 120.570 -0.429 0.000 2.813 159 I HA 0.257 4.427 4.170 0.000 0.000 0.287 159 I C -1.646 174.359 176.117 -0.186 0.000 1.196 159 I CA -1.104 59.979 61.300 -0.361 0.000 1.421 159 I CB -0.160 37.505 38.000 -0.559 0.000 1.365 159 I HN 0.365 nan 8.210 nan 0.000 0.591 160 P HA -0.187 nan 4.420 nan 0.000 0.217 160 P C 1.634 178.934 177.300 -0.001 0.000 1.158 160 P CA 2.267 65.336 63.100 -0.051 0.000 0.887 160 P CB -0.098 31.577 31.700 -0.043 0.000 0.792 161 G N -1.714 107.102 108.800 0.027 0.000 2.469 161 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 161 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 161 G C 1.188 176.143 174.900 0.093 0.000 1.150 161 G CA 0.785 45.941 45.100 0.093 0.000 0.763 161 G HN 0.217 nan 8.290 nan 0.000 0.561 162 W N 1.178 122.325 121.300 -0.255 0.000 2.358 162 W HA 0.030 4.690 4.660 0.000 0.000 0.303 162 W C 3.062 179.431 176.519 -0.250 0.000 1.208 162 W CA 1.725 58.869 57.345 -0.335 0.000 1.274 162 W CB -0.953 28.210 29.460 -0.495 0.000 1.138 162 W HN 0.101 nan 8.180 nan 0.000 0.515 163 T N 0.146 114.723 114.554 0.038 0.000 2.720 163 T HA -0.193 4.157 4.350 0.000 0.000 0.268 163 T C 1.563 176.240 174.700 -0.039 0.000 1.037 163 T CA 1.697 63.785 62.100 -0.020 0.000 1.144 163 T CB -0.239 68.614 68.868 -0.025 0.000 0.864 163 T HN 0.091 nan 8.240 nan 0.000 0.444 164 E N 1.129 121.318 120.200 -0.017 0.000 2.047 164 E HA -0.036 4.314 4.350 0.000 0.000 0.191 164 E C 2.600 179.175 176.600 -0.042 0.000 0.987 164 E CA 1.181 57.576 56.400 -0.008 0.000 0.799 164 E CB -0.444 29.277 29.700 0.035 0.000 0.752 164 E HN 0.512 nan 8.360 nan 0.000 0.449 165 A N 1.463 124.239 122.820 -0.074 0.000 1.855 165 A HA -0.108 4.212 4.320 0.000 0.000 0.215 165 A C 2.419 179.777 177.584 -0.376 0.000 1.191 165 A CA 0.968 52.908 52.037 -0.163 0.000 0.613 165 A CB -0.837 18.065 19.000 -0.163 0.000 0.829 165 A HN 0.151 nan 8.150 nan 0.000 0.442 166 L N -0.550 120.461 121.223 -0.354 0.000 2.081 166 L HA -0.297 4.043 4.340 0.000 0.000 0.212 166 L C 2.725 179.413 176.870 -0.305 0.000 1.080 166 L CA 1.679 56.295 54.840 -0.373 0.000 0.754 166 L CB -0.576 41.329 42.059 -0.257 0.000 0.893 166 L HN 0.499 nan 8.230 nan 0.000 0.433 167 Q N -0.491 119.186 119.800 -0.205 0.000 2.437 167 Q HA -0.097 4.243 4.340 0.000 0.000 0.210 167 Q C 1.964 177.868 176.000 -0.159 0.000 0.972 167 Q CA 0.802 56.517 55.803 -0.148 0.000 0.903 167 Q CB 0.100 28.787 28.738 -0.085 0.000 0.967 167 Q HN 0.589 nan 8.270 nan 0.000 0.486 168 L N -0.886 120.194 121.223 -0.238 0.000 2.556 168 L HA 0.194 4.534 4.340 0.000 0.000 0.226 168 L C 0.494 177.136 176.870 -0.380 0.000 1.089 168 L CA -0.168 54.553 54.840 -0.199 0.000 0.864 168 L CB 0.301 42.323 42.059 -0.062 0.000 1.067 168 L HN 0.174 nan 8.230 nan 0.000 0.477 169 M N 1.570 120.749 119.600 -0.700 0.000 2.120 169 M HA 0.269 4.749 4.480 0.000 0.000 0.354 169 M C -2.337 173.712 176.300 -0.418 0.000 1.287 169 M CA -1.650 53.144 55.300 -0.843 0.000 1.103 169 M CB 0.791 32.665 32.600 -1.210 0.000 1.623 169 M HN -0.338 nan 8.290 nan 0.000 0.471 170 P HA 0.127 nan 4.420 nan 0.000 0.275 170 P C -0.743 176.466 177.300 -0.152 0.000 1.227 170 P CA -0.194 62.825 63.100 -0.135 0.000 0.781 170 P CB 0.672 32.348 31.700 -0.041 0.000 0.906 171 A N 3.185 125.932 122.820 -0.122 0.000 2.565 171 A HA 0.385 4.705 4.320 0.000 0.000 0.237 171 A C 1.553 179.095 177.584 -0.070 0.000 1.053 171 A CA 1.066 53.033 52.037 -0.116 0.000 0.755 171 A CB -1.380 17.570 19.000 -0.083 0.000 0.980 171 A HN 0.865 nan 8.150 nan 0.000 0.506 172 G N 1.483 110.240 108.800 -0.072 0.000 2.213 172 G HA2 -0.192 3.768 3.960 0.000 0.000 0.226 172 G HA3 -0.192 3.768 3.960 0.000 0.000 0.226 172 G C 0.564 175.564 174.900 0.166 0.000 0.992 172 G CA 0.333 45.469 45.100 0.060 0.000 0.632 172 G HN 1.240 nan 8.290 nan 0.000 0.511 173 S N 0.206 115.937 115.700 0.052 0.000 2.614 173 S HA 0.627 5.097 4.470 0.000 0.000 0.265 173 S C 0.122 174.855 174.600 0.222 0.000 1.303 173 S CA 0.597 58.859 58.200 0.103 0.000 1.000 173 S CB 1.549 64.713 63.200 -0.061 0.000 0.935 173 S HN 0.470 nan 8.310 nan 0.000 0.551 174 T N 2.083 116.802 114.554 0.275 0.000 2.965 174 T HA 0.368 4.718 4.350 0.000 0.000 0.306 174 T C -1.399 173.546 174.700 0.408 0.000 0.991 174 T CA -0.387 61.877 62.100 0.273 0.000 1.001 174 T CB 0.216 69.169 68.868 0.141 0.000 0.984 174 T HN 0.473 nan 8.240 nan 0.000 0.446 175 W N 1.545 122.846 121.300 0.002 0.000 2.736 175 W HA 0.639 5.299 4.660 0.000 0.000 0.355 175 W C 0.157 176.664 176.519 -0.020 0.000 1.102 175 W CA -1.379 55.969 57.345 0.004 0.000 1.164 175 W CB 0.977 30.404 29.460 -0.054 0.000 1.422 175 W HN 0.534 nan 8.180 nan 0.000 0.572 176 E N 2.316 122.616 120.200 0.167 0.000 2.191 176 E HA 0.512 4.862 4.350 0.000 0.000 0.263 176 E C -0.897 175.567 176.600 -0.227 0.000 0.881 176 E CA -0.462 55.919 56.400 -0.032 0.000 0.757 176 E CB 1.017 30.682 29.700 -0.057 0.000 1.147 176 E HN 0.451 nan 8.360 nan 0.000 0.414 177 I N 0.838 121.283 120.570 -0.209 0.000 2.648 177 I HA 0.522 4.692 4.170 0.000 0.000 0.304 177 I C -1.368 174.550 176.117 -0.332 0.000 1.009 177 I CA -1.063 60.139 61.300 -0.162 0.000 1.114 177 I CB 1.282 39.337 38.000 0.091 0.000 1.293 177 I HN 0.424 nan 8.210 nan 0.000 0.449 178 Y N 4.000 124.491 120.300 0.318 0.000 2.338 178 Y HA 0.565 5.115 4.550 0.000 0.000 0.328 178 Y C -0.483 175.602 175.900 0.309 0.000 0.965 178 Y CA -1.046 57.261 58.100 0.345 0.000 1.208 178 Y CB 1.848 40.522 38.460 0.357 0.000 1.132 178 Y HN 0.288 nan 8.280 nan 0.000 0.469 179 V N 5.552 125.711 119.914 0.409 0.000 2.350 179 V HA 0.355 4.475 4.120 0.000 0.000 0.276 179 V C -2.316 173.925 176.094 0.246 0.000 1.028 179 V CA -2.496 59.998 62.300 0.325 0.000 0.860 179 V CB 1.158 33.212 31.823 0.386 0.000 0.990 179 V HN 0.523 nan 8.190 nan 0.000 0.453 180 P HA 0.045 nan 4.420 nan 0.000 0.267 180 P C 1.095 178.458 177.300 0.105 0.000 1.200 180 P CA 0.176 63.362 63.100 0.144 0.000 0.772 180 P CB 0.659 32.429 31.700 0.116 0.000 0.855 181 S N 1.768 117.516 115.700 0.081 0.000 2.400 181 S HA -0.141 4.329 4.470 0.000 0.000 0.232 181 S C 2.126 176.746 174.600 0.033 0.000 1.025 181 S CA 1.413 59.646 58.200 0.055 0.000 0.993 181 S CB -1.631 61.594 63.200 0.041 0.000 0.808 181 S HN 0.569 nan 8.310 nan 0.000 0.478 182 G N 0.963 109.784 108.800 0.035 0.000 2.559 182 G HA2 0.116 4.076 3.960 0.000 0.000 0.216 182 G HA3 0.116 4.076 3.960 0.000 0.000 0.216 182 G C 1.195 176.097 174.900 0.004 0.000 1.126 182 G CA 0.596 45.708 45.100 0.020 0.000 0.778 182 G HN 0.573 nan 8.290 nan 0.000 0.543 183 L N -0.697 120.532 121.223 0.010 0.000 2.693 183 L HA 0.444 4.784 4.340 0.000 0.000 0.235 183 L C 1.836 178.664 176.870 -0.071 0.000 1.127 183 L CA 0.157 54.993 54.840 -0.007 0.000 0.914 183 L CB 0.302 42.388 42.059 0.045 0.000 1.193 183 L HN 0.277 nan 8.230 nan 0.000 0.502 184 A N -0.661 122.095 122.820 -0.108 0.000 3.078 184 A HA 0.264 4.584 4.320 0.000 0.000 0.206 184 A C 0.762 178.024 177.584 -0.536 0.000 1.967 184 A CA 0.046 51.895 52.037 -0.312 0.000 1.845 184 A CB -0.356 18.594 19.000 -0.084 0.000 1.345 184 A HN 0.138 nan 8.150 nan 0.000 0.393 185 Y N 0.490 120.783 120.300 -0.011 0.000 2.458 185 Y HA 0.405 4.955 4.550 0.000 0.000 0.256 185 Y C 1.687 177.583 175.900 -0.007 0.000 1.159 185 Y CA 0.301 58.386 58.100 -0.024 0.000 1.261 185 Y CB -0.092 38.339 38.460 -0.049 0.000 1.119 185 Y HN 0.940 nan 8.280 nan 0.000 0.524 186 G N 1.819 110.669 108.800 0.084 0.000 2.601 186 G HA2 -0.292 3.668 3.960 0.000 0.000 0.252 186 G HA3 -0.292 3.668 3.960 0.000 0.000 0.252 186 G C -1.580 173.360 174.900 0.067 0.000 1.294 186 G CA -0.132 45.006 45.100 0.063 0.000 0.912 186 G HN 0.178 nan 8.290 nan 0.000 0.574 187 P HA -0.029 nan 4.420 nan 0.000 0.223 187 P C 0.871 178.259 177.300 0.146 0.000 1.151 187 P CA 1.073 64.206 63.100 0.055 0.000 0.787 187 P CB 0.123 31.858 31.700 0.058 0.000 0.788 188 R N -0.571 120.029 120.500 0.167 0.000 2.549 188 R HA 0.551 4.892 4.340 0.000 0.000 0.267 188 R C 0.052 176.475 176.300 0.205 0.000 1.045 188 R CA -0.330 55.904 56.100 0.224 0.000 1.115 188 R CB 0.770 31.146 30.300 0.126 0.000 1.121 188 R HN -0.126 nan 8.270 nan 0.000 0.543 189 S N 0.421 116.244 115.700 0.205 0.000 4.291 189 S HA -0.024 4.446 4.470 0.000 0.000 0.079 189 S C -0.827 173.844 174.600 0.119 0.000 0.856 189 S CA -0.427 57.832 58.200 0.099 0.000 0.837 189 S CB -0.130 63.102 63.200 0.053 0.000 0.909 189 S HN 0.339 nan 8.310 nan 0.000 0.741 190 V N 2.394 122.328 119.914 0.032 0.000 3.140 190 V HA 0.426 4.546 4.120 0.000 0.000 0.379 190 V C 1.516 177.584 176.094 -0.043 0.000 1.296 190 V CA 0.710 63.005 62.300 -0.009 0.000 1.351 190 V CB -0.167 31.593 31.823 -0.105 0.000 1.311 190 V HN 0.693 nan 8.190 nan 0.000 0.508 191 G N -0.080 108.679 108.800 -0.068 0.000 2.641 191 G HA2 0.562 4.522 3.960 0.000 0.000 0.239 191 G HA3 0.562 4.522 3.960 0.000 0.000 0.239 191 G C 0.807 175.649 174.900 -0.097 0.000 1.402 191 G CA 0.130 45.163 45.100 -0.111 0.000 1.046 191 G HN 0.453 nan 8.290 nan 0.000 0.565 192 G N -0.093 108.639 108.800 -0.114 0.000 2.190 192 G HA2 0.126 4.086 3.960 0.000 0.000 0.295 192 G HA3 0.126 4.086 3.960 0.000 0.000 0.295 192 G C -0.771 174.088 174.900 -0.069 0.000 1.507 192 G CA 0.814 45.872 45.100 -0.071 0.000 1.034 192 G HN 0.425 nan 8.290 nan 0.000 0.483 193 P HA 0.084 nan 4.420 nan 0.000 0.225 193 P C 0.427 177.665 177.300 -0.104 0.000 1.148 193 P CA 0.368 63.449 63.100 -0.031 0.000 0.779 193 P CB 0.121 31.854 31.700 0.054 0.000 0.780 194 I N 0.285 120.727 120.570 -0.214 0.000 2.452 194 I HA 0.172 4.342 4.170 0.000 0.000 0.287 194 I C 1.346 177.373 176.117 -0.149 0.000 1.079 194 I CA -0.033 61.105 61.300 -0.270 0.000 1.387 194 I CB 0.150 37.873 38.000 -0.461 0.000 1.404 194 I HN -0.069 nan 8.210 nan 0.000 0.522 195 G N 8.539 117.278 108.800 -0.100 0.000 2.702 195 G HA2 0.611 4.571 3.960 0.000 0.000 0.254 195 G HA3 0.611 4.571 3.960 0.000 0.000 0.254 195 G C -2.726 172.137 174.900 -0.061 0.000 1.380 195 G CA -0.957 44.109 45.100 -0.056 0.000 1.042 195 G HN 0.422 nan 8.290 nan 0.000 0.557 196 P HA 0.132 nan 4.420 nan 0.000 0.279 196 P C -0.733 176.484 177.300 -0.139 0.000 1.239 196 P CA -0.230 62.755 63.100 -0.190 0.000 0.789 196 P CB 0.747 32.063 31.700 -0.640 0.000 0.933 197 N N -0.566 118.095 118.700 -0.065 0.000 2.714 197 N HA -0.224 4.517 4.740 0.000 0.000 0.252 197 N C -0.123 175.372 175.510 -0.025 0.000 1.014 197 N CA 1.102 54.132 53.050 -0.034 0.000 0.735 197 N CB -1.473 36.982 38.487 -0.052 0.000 0.924 197 N HN 0.649 nan 8.380 nan 0.000 0.540 198 E N -0.223 119.969 120.200 -0.013 0.000 2.174 198 E HA 0.293 4.643 4.350 0.000 0.000 0.282 198 E C -0.510 176.098 176.600 0.015 0.000 0.992 198 E CA -0.369 56.020 56.400 -0.019 0.000 0.803 198 E CB 0.782 30.451 29.700 -0.052 0.000 1.090 198 E HN 0.068 nan 8.360 nan 0.000 0.396 199 T N 4.802 119.366 114.554 0.017 0.000 2.832 199 T HA 0.352 4.702 4.350 0.000 0.000 0.296 199 T C -0.267 174.446 174.700 0.022 0.000 0.968 199 T CA -0.282 61.855 62.100 0.061 0.000 1.107 199 T CB 0.218 69.146 68.868 0.100 0.000 0.916 199 T HN 0.339 nan 8.240 nan 0.000 0.517 200 L N 3.565 124.848 121.223 0.100 0.000 2.319 200 L HA 0.695 5.035 4.340 0.000 0.000 0.267 200 L C -0.450 176.487 176.870 0.111 0.000 1.011 200 L CA -1.183 53.704 54.840 0.078 0.000 0.818 200 L CB 1.668 43.794 42.059 0.113 0.000 1.316 200 L HN 0.464 nan 8.230 nan 0.000 0.432 201 I N 0.833 121.381 120.570 -0.037 0.000 2.465 201 I HA 0.467 4.637 4.170 0.000 0.000 0.291 201 I C -1.246 174.760 176.117 -0.186 0.000 1.014 201 I CA -0.250 61.052 61.300 0.003 0.000 1.093 201 I CB 1.863 39.902 38.000 0.065 0.000 1.267 201 I HN 0.304 nan 8.210 nan 0.000 0.431 202 F N 4.132 124.122 119.950 0.066 0.000 2.565 202 F HA 0.464 4.991 4.527 0.000 0.000 0.313 202 F C -0.056 175.743 175.800 -0.002 0.000 1.091 202 F CA -0.804 57.253 58.000 0.095 0.000 0.915 202 F CB 2.102 41.208 39.000 0.178 0.000 1.208 202 F HN 0.261 nan 8.300 nan 0.000 0.453 203 K N 4.464 125.023 120.400 0.265 0.000 2.293 203 K HA 0.688 5.008 4.320 0.000 0.000 0.267 203 K C -1.456 175.255 176.600 0.184 0.000 1.010 203 K CA -0.249 56.136 56.287 0.163 0.000 0.875 203 K CB 0.736 33.311 32.500 0.124 0.000 1.106 203 K HN 0.666 nan 8.250 nan 0.000 0.450 204 I N 3.672 124.289 120.570 0.079 0.000 2.436 204 I HA 0.189 4.359 4.170 0.000 0.000 0.289 204 I C -0.879 175.259 176.117 0.036 0.000 1.010 204 I CA -1.098 60.181 61.300 -0.035 0.000 1.098 204 I CB 1.597 39.333 38.000 -0.440 0.000 1.266 204 I HN 0.635 nan 8.210 nan 0.000 0.434 205 H N 6.860 125.914 119.070 -0.026 0.000 2.595 205 H HA 0.440 4.996 4.556 0.000 0.000 0.313 205 H C -1.401 173.891 175.328 -0.059 0.000 1.023 205 H CA -0.826 55.206 56.048 -0.026 0.000 1.218 205 H CB 1.383 31.159 29.762 0.024 0.000 1.403 205 H HN 0.458 nan 8.280 nan 0.000 0.477 206 L N 6.829 127.807 121.223 -0.408 0.000 2.283 206 L HA 0.268 4.608 4.340 0.000 0.000 0.287 206 L C 0.059 176.595 176.870 -0.556 0.000 1.073 206 L CA 0.293 54.884 54.840 -0.414 0.000 0.822 206 L CB -0.109 41.746 42.059 -0.340 0.000 1.186 206 L HN 0.854 nan 8.230 nan 0.000 0.436 207 I N 2.303 122.584 120.570 -0.480 0.000 2.296 207 I HA 0.011 4.181 4.170 0.000 0.000 0.242 207 I C 0.617 176.636 176.117 -0.162 0.000 1.087 207 I CA 0.960 62.054 61.300 -0.343 0.000 1.393 207 I CB -0.139 37.744 38.000 -0.195 0.000 1.093 207 I HN 0.809 nan 8.210 nan 0.000 0.421 208 S N -0.946 114.679 115.700 -0.126 0.000 2.565 208 S HA 0.594 5.064 4.470 0.000 0.000 0.269 208 S C -0.957 173.600 174.600 -0.071 0.000 1.153 208 S CA -0.911 57.240 58.200 -0.081 0.000 0.835 208 S CB 2.247 65.416 63.200 -0.051 0.000 1.122 208 S HN -0.161 nan 8.310 nan 0.000 0.462 209 V N 1.531 121.408 119.914 -0.061 0.000 2.448 209 V HA 0.556 4.676 4.120 0.000 0.000 0.295 209 V C -0.176 175.897 176.094 -0.035 0.000 1.025 209 V CA -0.598 61.671 62.300 -0.052 0.000 0.859 209 V CB 1.531 33.317 31.823 -0.061 0.000 0.988 209 V HN 0.951 nan 8.190 nan 0.000 0.431 210 K N 3.540 123.924 120.400 -0.026 0.000 2.300 210 K HA 0.316 4.636 4.320 0.000 0.000 0.264 210 K C 0.476 177.065 176.600 -0.018 0.000 1.083 210 K CA -0.695 55.580 56.287 -0.020 0.000 0.958 210 K CB 0.346 32.837 32.500 -0.016 0.000 1.318 210 K HN 0.477 nan 8.250 nan 0.000 0.448 211 K N 2.559 122.948 120.400 -0.019 0.000 3.319 211 K HA -0.015 4.305 4.320 0.000 0.000 0.296 211 K C -0.153 176.439 176.600 -0.013 0.000 0.916 211 K CA -0.040 56.236 56.287 -0.018 0.000 1.103 211 K CB -0.721 31.767 32.500 -0.019 0.000 1.142 211 K HN 0.589 nan 8.250 nan 0.000 0.416 212 S N 0.000 115.693 115.700 -0.012 0.000 2.498 212 S HA 0.000 4.470 4.470 0.000 0.000 0.327 212 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 212 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 212 S HN 0.000 nan 8.310 nan 0.000 0.517