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 2g07_1_A DATA FIRST_RESID 7 DATA SEQUENCE AVHLKXXPEF QKSSVRIKNP TRVEEIICGL IKGGAAKLQI ITXFDXTLSR DATA SEQUENCE FSYNGKRCPT CHNIIDNCKL VTDECRRKLL QLKEQYYAIE VDPVLTVEEK DATA SEQUENCE FPYXVEWYTK SHGLLIEQGI PKAKLKEIVA DSDVXLKEGY ENFFGKLQQH DATA SEQUENCE GIPVFIFSAG IGDVLEEVIR QAGVYHSNVK VVSNFXDFDE NGVLKGFKGE DATA SEQUENCE LIHVFNKHDG ALKNTDYFSQ LKDNSNIILL GDSQGDLRXA DGVANVEHIL DATA SEQUENCE KIGYLNDRVD ELLEKYXDSY DIVLVKEESL EVVNSILQKT L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.334 177.584 -0.416 0.000 1.274 7 A CA 0.000 51.886 52.037 -0.251 0.000 0.836 7 A CB 0.000 18.871 19.000 -0.215 0.000 0.831 8 V N 4.122 123.770 119.914 -0.442 0.000 2.427 8 V HA 0.570 4.691 4.120 0.001 0.000 0.286 8 V C -0.522 175.261 176.094 -0.517 0.000 1.034 8 V CA -0.472 61.589 62.300 -0.397 0.000 0.893 8 V CB 1.372 33.046 31.823 -0.247 0.000 0.982 8 V HN 0.833 nan 8.190 nan 0.000 0.452 9 H N 5.535 124.533 119.070 -0.120 0.000 2.860 9 H HA 0.383 4.941 4.556 0.002 0.000 0.312 9 H C 0.627 175.851 175.328 -0.174 0.000 0.995 9 H CA -0.651 55.327 56.048 -0.116 0.000 1.311 9 H CB 1.806 31.524 29.762 -0.073 0.000 1.478 9 H HN 0.496 nan 8.280 nan 0.000 0.508 10 L N 0.764 121.911 121.223 -0.127 0.000 2.191 10 L HA -0.096 4.245 4.340 0.001 0.000 0.212 10 L C 1.476 178.288 176.870 -0.097 0.000 1.103 10 L CA 1.267 55.928 54.840 -0.299 0.000 0.769 10 L CB -0.117 41.775 42.059 -0.277 0.000 0.908 10 L HN 0.297 nan 8.230 nan 0.000 0.438 15 E N -0.364 119.938 120.200 0.169 0.000 2.204 15 E HA 0.012 4.363 4.350 0.001 0.000 0.194 15 E C 0.856 177.491 176.600 0.058 0.000 0.989 15 E CA 0.943 57.411 56.400 0.114 0.000 0.824 15 E CB -0.350 29.418 29.700 0.114 0.000 0.756 15 E HN 0.346 nan 8.360 nan 0.000 0.477 16 F N 0.521 120.477 119.950 0.010 0.000 2.797 16 F HA 0.065 4.593 4.527 0.002 0.000 0.302 16 F C 1.709 177.512 175.800 0.004 0.000 1.130 16 F CA 0.375 58.379 58.000 0.006 0.000 1.387 16 F CB 0.421 39.427 39.000 0.011 0.000 1.107 16 F HN -0.076 nan 8.300 nan 0.000 0.577 17 Q N 0.155 120.045 119.800 0.149 0.000 2.408 17 Q HA 0.039 4.380 4.340 0.001 0.000 0.205 17 Q C 0.773 176.796 176.000 0.038 0.000 0.919 17 Q CA 0.149 56.003 55.803 0.086 0.000 0.932 17 Q CB -0.070 28.713 28.738 0.075 0.000 1.058 17 Q HN 0.271 nan 8.270 nan 0.000 0.517 18 K N 1.741 122.150 120.400 0.015 0.000 2.489 18 K HA -0.013 4.308 4.320 0.001 0.000 0.278 18 K C 1.109 177.697 176.600 -0.020 0.000 1.000 18 K CA 0.381 56.662 56.287 -0.010 0.000 1.012 18 K CB 0.608 33.089 32.500 -0.032 0.000 0.903 18 K HN 0.120 nan 8.250 nan 0.000 0.485 19 S N 0.990 116.680 115.700 -0.016 0.000 2.507 19 S HA -0.127 4.344 4.470 0.001 0.000 0.235 19 S C 1.525 176.105 174.600 -0.033 0.000 0.988 19 S CA 1.264 59.453 58.200 -0.018 0.000 0.944 19 S CB -0.131 63.061 63.200 -0.013 0.000 0.762 19 S HN 0.652 nan 8.310 nan 0.000 0.526 20 S N 0.315 115.986 115.700 -0.048 0.000 2.558 20 S HA 0.223 4.694 4.470 0.001 0.000 0.217 20 S C 0.400 174.943 174.600 -0.095 0.000 0.975 20 S CA -0.348 57.811 58.200 -0.067 0.000 0.912 20 S CB -0.392 62.770 63.200 -0.065 0.000 0.776 20 S HN 0.282 nan 8.310 nan 0.000 0.526 21 V N 4.157 124.013 119.914 -0.096 0.000 2.408 21 V HA 0.436 4.557 4.120 0.001 0.000 0.267 21 V C -0.110 175.949 176.094 -0.059 0.000 1.047 21 V CA -0.435 61.792 62.300 -0.122 0.000 0.937 21 V CB 0.194 31.919 31.823 -0.164 0.000 0.999 21 V HN 0.374 nan 8.190 nan 0.000 0.472 22 R N 5.718 126.185 120.500 -0.055 0.000 2.562 22 R HA 0.717 5.058 4.340 0.001 0.000 0.298 22 R C -0.992 175.319 176.300 0.018 0.000 0.961 22 R CA -0.747 55.348 56.100 -0.010 0.000 0.881 22 R CB 2.048 32.343 30.300 -0.009 0.000 1.159 22 R HN 0.594 nan 8.270 nan 0.000 0.450 23 I N 1.791 122.387 120.570 0.045 0.000 2.534 23 I HA 0.186 4.357 4.170 0.001 0.000 0.286 23 I C 1.200 177.353 176.117 0.060 0.000 1.094 23 I CA -0.367 60.974 61.300 0.068 0.000 1.055 23 I CB 2.656 40.719 38.000 0.105 0.000 1.225 23 I HN 0.505 nan 8.210 nan 0.000 0.435 24 K N 3.897 124.333 120.400 0.060 0.000 2.057 24 K HA 0.047 4.368 4.320 0.001 0.000 0.206 24 K C 0.549 177.177 176.600 0.046 0.000 1.050 24 K CA 1.250 57.567 56.287 0.050 0.000 0.935 24 K CB 0.230 32.760 32.500 0.051 0.000 0.715 24 K HN 0.531 nan 8.250 nan 0.000 0.439 25 N N 0.405 119.136 118.700 0.052 0.000 2.790 25 N HA 0.132 4.872 4.740 0.001 0.000 0.256 25 N C -2.345 173.196 175.510 0.051 0.000 1.409 25 N CA -1.076 52.001 53.050 0.046 0.000 0.799 25 N CB 1.790 40.303 38.487 0.042 0.000 1.170 25 N HN 0.085 nan 8.380 nan 0.000 0.507 26 P HA -0.095 nan 4.420 nan 0.000 0.216 26 P C 1.249 178.566 177.300 0.029 0.000 1.153 26 P CA 1.313 64.442 63.100 0.048 0.000 0.848 26 P CB 0.347 32.075 31.700 0.047 0.000 0.787 27 T N 0.512 115.082 114.554 0.027 0.000 2.708 27 T HA -0.169 4.182 4.350 0.001 0.000 0.266 27 T C 2.004 176.715 174.700 0.020 0.000 1.037 27 T CA 1.861 63.974 62.100 0.021 0.000 1.146 27 T CB -0.572 68.309 68.868 0.022 0.000 0.865 27 T HN 0.140 nan 8.240 nan 0.000 0.435 28 R N 1.194 121.711 120.500 0.028 0.000 2.096 28 R HA -0.104 4.237 4.340 0.001 0.000 0.240 28 R C 2.181 178.503 176.300 0.037 0.000 1.139 28 R CA 1.665 57.785 56.100 0.033 0.000 0.952 28 R CB -1.115 29.207 30.300 0.036 0.000 0.854 28 R HN 0.244 nan 8.270 nan 0.000 0.436 29 V N 1.275 121.214 119.914 0.043 0.000 2.287 29 V HA -0.243 3.878 4.120 0.001 0.000 0.248 29 V C 2.221 178.320 176.094 0.008 0.000 1.053 29 V CA 2.358 64.687 62.300 0.050 0.000 1.027 29 V CB -0.610 31.265 31.823 0.087 0.000 0.646 29 V HN 0.472 nan 8.190 nan 0.000 0.447 30 E N 0.205 120.391 120.200 -0.023 0.000 2.085 30 E HA -0.298 4.053 4.350 0.001 0.000 0.194 30 E C 2.244 178.807 176.600 -0.061 0.000 0.994 30 E CA 1.682 58.040 56.400 -0.069 0.000 0.801 30 E CB -0.214 29.446 29.700 -0.068 0.000 0.743 30 E HN 0.878 nan 8.360 nan 0.000 0.453 31 E N 1.118 121.303 120.200 -0.024 0.000 2.110 31 E HA -0.205 4.145 4.350 0.001 0.000 0.193 31 E C 2.102 178.693 176.600 -0.015 0.000 0.988 31 E CA 1.113 57.504 56.400 -0.015 0.000 0.804 31 E CB -0.344 29.367 29.700 0.018 0.000 0.745 31 E HN 0.278 nan 8.360 nan 0.000 0.458 32 I N 1.208 121.790 120.570 0.021 0.000 2.142 32 I HA -0.262 3.909 4.170 0.001 0.000 0.240 32 I C 2.664 178.739 176.117 -0.070 0.000 1.078 32 I CA 1.202 62.526 61.300 0.039 0.000 1.343 32 I CB -0.309 37.741 38.000 0.084 0.000 1.046 32 I HN 0.155 nan 8.210 nan 0.000 0.405 33 I N 0.249 120.787 120.570 -0.053 0.000 2.264 33 I HA -0.374 3.797 4.170 0.001 0.000 0.248 33 I C 2.885 178.923 176.117 -0.133 0.000 1.111 33 I CA 1.195 62.451 61.300 -0.073 0.000 1.382 33 I CB -0.493 37.468 38.000 -0.065 0.000 1.060 33 I HN 0.497 nan 8.210 nan 0.000 0.418 34 C N 1.434 120.643 119.300 -0.151 0.000 2.413 34 C HA -0.120 4.341 4.460 0.001 0.000 0.277 34 C C 2.972 177.812 174.990 -0.249 0.000 1.265 34 C CA 1.277 60.194 59.018 -0.168 0.000 1.752 34 C CB -1.606 26.051 27.740 -0.138 0.000 1.998 34 C HN 0.634 nan 8.230 nan 0.000 0.489 35 G N 0.442 108.964 108.800 -0.463 0.000 2.402 35 G HA2 -0.102 3.859 3.960 0.001 0.000 0.216 35 G HA3 -0.102 3.859 3.960 0.001 0.000 0.216 35 G C 1.617 176.191 174.900 -0.543 0.000 1.162 35 G CA 0.986 45.495 45.100 -0.984 0.000 0.777 35 G HN 0.590 nan 8.290 nan 0.000 0.539 36 L N -0.048 120.974 121.223 -0.334 0.000 2.043 36 L HA -0.125 4.215 4.340 0.001 0.000 0.212 36 L C 2.858 179.672 176.870 -0.093 0.000 1.075 36 L CA 1.018 55.784 54.840 -0.123 0.000 0.752 36 L CB -0.431 41.596 42.059 -0.053 0.000 0.891 36 L HN 0.220 nan 8.230 nan 0.000 0.432 37 I N -0.538 119.966 120.570 -0.110 0.000 2.233 37 I HA -0.241 3.929 4.170 0.001 0.000 0.243 37 I C 2.595 178.671 176.117 -0.070 0.000 1.093 37 I CA 1.119 62.370 61.300 -0.082 0.000 1.380 37 I CB -0.247 37.701 38.000 -0.086 0.000 1.067 37 I HN 0.162 nan 8.210 nan 0.000 0.413 38 K N 0.705 121.054 120.400 -0.085 0.000 2.074 38 K HA -0.184 4.137 4.320 0.001 0.000 0.209 38 K C 2.093 178.677 176.600 -0.027 0.000 1.048 38 K CA 1.736 57.990 56.287 -0.055 0.000 0.926 38 K CB -0.551 31.913 32.500 -0.059 0.000 0.713 38 K HN 0.476 nan 8.250 nan 0.000 0.444 39 G N 0.418 109.204 108.800 -0.024 0.000 2.430 39 G HA2 0.123 4.083 3.960 0.001 0.000 0.216 39 G HA3 0.123 4.083 3.960 0.001 0.000 0.216 39 G C 0.768 175.670 174.900 0.004 0.000 1.146 39 G CA 0.615 45.720 45.100 0.009 0.000 0.793 39 G HN 0.565 nan 8.290 nan 0.000 0.537 40 G N -0.398 108.394 108.800 -0.013 0.000 2.598 40 G HA2 0.110 4.071 3.960 0.001 0.000 0.244 40 G HA3 0.110 4.071 3.960 0.001 0.000 0.244 40 G C 1.271 176.166 174.900 -0.007 0.000 1.302 40 G CA 1.015 46.105 45.100 -0.017 0.000 0.903 40 G HN 1.215 nan 8.290 nan 0.000 0.575 41 A N -0.821 121.999 122.820 -0.000 0.000 1.902 41 A HA 0.327 4.647 4.320 0.001 0.000 0.217 41 A C 3.043 180.647 177.584 0.034 0.000 1.181 41 A CA 3.523 55.573 52.037 0.021 0.000 0.623 41 A CB -1.070 17.975 19.000 0.074 0.000 0.818 41 A HN 2.431 nan 8.150 nan 0.000 0.443 42 A N -0.313 122.526 122.820 0.032 0.000 2.024 42 A HA -0.164 4.157 4.320 0.001 0.000 0.220 42 A C 1.906 179.508 177.584 0.030 0.000 1.164 42 A CA 1.822 53.877 52.037 0.030 0.000 0.643 42 A CB -0.303 18.712 19.000 0.025 0.000 0.806 42 A HN 0.566 nan 8.150 nan 0.000 0.451 43 K N -1.720 118.700 120.400 0.034 0.000 2.387 43 K HA 0.315 4.635 4.320 0.001 0.000 0.203 43 K C -0.572 176.060 176.600 0.054 0.000 1.030 43 K CA -0.381 55.932 56.287 0.043 0.000 1.099 43 K CB 0.333 32.865 32.500 0.052 0.000 0.863 43 K HN 0.338 nan 8.250 nan 0.000 0.529 44 L N 2.547 123.800 121.223 0.050 0.000 2.325 44 L HA 0.197 4.538 4.340 0.001 0.000 0.279 44 L C -0.674 176.244 176.870 0.079 0.000 1.054 44 L CA 0.095 54.972 54.840 0.061 0.000 0.804 44 L CB 1.053 43.135 42.059 0.040 0.000 1.200 44 L HN 0.157 nan 8.230 nan 0.000 0.436 45 Q N 4.140 124.006 119.800 0.110 0.000 2.418 45 Q HA 0.597 4.938 4.340 0.001 0.000 0.282 45 Q C -1.796 174.316 176.000 0.187 0.000 1.044 45 Q CA -0.962 54.931 55.803 0.151 0.000 0.813 45 Q CB 2.047 30.891 28.738 0.177 0.000 1.428 45 Q HN 0.427 nan 8.270 nan 0.000 0.402 46 I N 2.490 123.195 120.570 0.226 0.000 2.412 46 I HA 0.496 4.667 4.170 0.001 0.000 0.296 46 I C -0.363 175.974 176.117 0.367 0.000 0.987 46 I CA -0.956 60.502 61.300 0.263 0.000 1.180 46 I CB 1.239 39.376 38.000 0.229 0.000 1.340 46 I HN 0.715 nan 8.210 nan 0.000 0.455 47 I N 4.535 125.330 120.570 0.374 0.000 2.447 47 I HA 0.439 4.610 4.170 0.001 0.000 0.287 47 I C 0.096 176.462 176.117 0.414 0.000 1.023 47 I CA -0.091 61.490 61.300 0.469 0.000 1.083 47 I CB 2.275 40.533 38.000 0.431 0.000 1.245 47 I HN 0.600 nan 8.210 nan 0.000 0.434 54 L N 2.191 123.097 121.223 -0.527 0.000 2.354 54 L HA 0.337 4.677 4.340 0.001 0.000 0.212 54 L C 1.194 177.728 176.870 -0.560 0.000 1.091 54 L CA 0.447 54.979 54.840 -0.514 0.000 0.828 54 L CB 0.139 41.992 42.059 -0.343 0.000 0.973 54 L HN 0.325 nan 8.230 nan 0.000 0.461 55 S N -0.209 115.054 115.700 -0.728 0.000 2.687 55 S HA 0.478 4.949 4.470 0.001 0.000 0.283 55 S C 0.020 174.418 174.600 -0.337 0.000 1.170 55 S CA -0.862 57.024 58.200 -0.524 0.000 1.008 55 S CB 1.499 64.350 63.200 -0.582 0.000 1.026 55 S HN 0.089 nan 8.310 nan 0.000 0.541 56 R N 0.079 120.455 120.500 -0.208 0.000 2.459 56 R HA 0.324 4.665 4.340 0.001 0.000 0.281 56 R C 0.241 176.523 176.300 -0.030 0.000 1.050 56 R CA -0.437 55.605 56.100 -0.097 0.000 1.055 56 R CB 0.386 30.674 30.300 -0.020 0.000 1.045 56 R HN 0.799 nan 8.270 nan 0.000 0.495 57 F N 0.229 120.113 119.950 -0.111 0.000 2.387 57 F HA 0.131 4.659 4.527 0.001 0.000 0.294 57 F C 0.482 176.263 175.800 -0.032 0.000 1.093 57 F CA 0.479 58.434 58.000 -0.074 0.000 1.420 57 F CB 0.604 39.563 39.000 -0.067 0.000 1.086 57 F HN 0.387 nan 8.300 nan 0.000 0.531 58 S N -1.138 114.651 115.700 0.148 0.000 2.537 58 S HA 0.458 4.929 4.470 0.001 0.000 0.270 58 S C -2.115 172.596 174.600 0.185 0.000 1.142 58 S CA -0.411 57.839 58.200 0.084 0.000 0.870 58 S CB 0.965 64.246 63.200 0.136 0.000 1.112 58 S HN 0.106 nan 8.310 nan 0.000 0.466 59 Y N 2.470 122.754 120.300 -0.027 0.000 2.492 59 Y HA 0.384 4.935 4.550 0.001 0.000 0.346 59 Y C 0.274 176.165 175.900 -0.014 0.000 0.997 59 Y CA -0.628 57.463 58.100 -0.015 0.000 1.025 59 Y CB 1.318 39.764 38.460 -0.023 0.000 1.263 59 Y HN 0.927 nan 8.280 nan 0.000 0.454 60 N N 2.791 121.283 118.700 -0.347 0.000 2.685 60 N HA -0.220 4.521 4.740 0.001 0.000 0.251 60 N C 0.771 176.235 175.510 -0.077 0.000 1.020 60 N CA 1.832 54.749 53.050 -0.223 0.000 0.762 60 N CB -1.005 37.377 38.487 -0.174 0.000 0.958 60 N HN 1.197 nan 8.380 nan 0.000 0.539 61 G N -2.774 105.996 108.800 -0.051 0.000 2.175 61 G HA2 -0.312 3.649 3.960 0.001 0.000 0.244 61 G HA3 -0.312 3.649 3.960 0.001 0.000 0.244 61 G C -0.035 174.859 174.900 -0.010 0.000 0.982 61 G CA 0.433 45.520 45.100 -0.022 0.000 0.641 61 G HN 0.340 nan 8.290 nan 0.000 0.527 62 K N -0.188 120.213 120.400 0.002 0.000 2.318 62 K HA 0.608 4.928 4.320 0.001 0.000 0.249 62 K C -0.005 176.570 176.600 -0.043 0.000 0.942 62 K CA -1.192 55.089 56.287 -0.010 0.000 0.808 62 K CB 1.832 34.339 32.500 0.013 0.000 1.189 62 K HN 0.177 nan 8.250 nan 0.000 0.428 63 R N 1.000 121.432 120.500 -0.113 0.000 2.389 63 R HA 0.185 4.525 4.340 0.001 0.000 0.295 63 R C -0.711 175.474 176.300 -0.191 0.000 1.075 63 R CA 0.033 55.988 56.100 -0.242 0.000 1.005 63 R CB 0.136 30.277 30.300 -0.266 0.000 0.987 63 R HN 0.553 nan 8.270 nan 0.000 0.452 64 C N 7.045 126.208 119.300 -0.228 0.000 2.405 64 C HA 0.496 4.957 4.460 0.001 0.000 0.365 64 C C -1.896 172.995 174.990 -0.164 0.000 1.233 64 C CA -1.116 57.809 59.018 -0.155 0.000 2.230 64 C CB 0.866 28.532 27.740 -0.124 0.000 2.443 64 C HN 0.738 nan 8.230 nan 0.000 0.556 65 P HA 0.185 nan 4.420 nan 0.000 0.276 65 P C -0.065 177.198 177.300 -0.062 0.000 1.230 65 P CA 0.266 63.315 63.100 -0.084 0.000 0.776 65 P CB 0.545 32.210 31.700 -0.059 0.000 0.888 66 T N -0.315 114.212 114.554 -0.045 0.000 2.828 66 T HA 0.061 4.412 4.350 0.001 0.000 0.290 66 T C 1.482 176.200 174.700 0.030 0.000 1.019 66 T CA -0.400 61.701 62.100 0.001 0.000 1.031 66 T CB -0.235 68.624 68.868 -0.015 0.000 1.001 66 T HN 0.460 nan 8.240 nan 0.000 0.531 67 C N 0.901 120.241 119.300 0.067 0.000 2.375 67 C HA -0.160 4.301 4.460 0.001 0.000 0.274 67 C C 2.570 177.561 174.990 0.001 0.000 1.190 67 C CA 1.380 60.411 59.018 0.021 0.000 1.775 67 C CB -1.924 25.808 27.740 -0.012 0.000 2.067 67 C HN 1.026 nan 8.230 nan 0.000 0.463 68 H N 0.771 119.800 119.070 -0.069 0.000 2.321 68 H HA -0.096 4.461 4.556 0.001 0.000 0.300 68 H C 1.982 177.270 175.328 -0.067 0.000 1.087 68 H CA 2.055 58.055 56.048 -0.081 0.000 1.319 68 H CB -0.617 29.050 29.762 -0.158 0.000 1.379 68 H HN 0.617 nan 8.280 nan 0.000 0.501 69 N N 0.049 118.805 118.700 0.093 0.000 2.272 69 N HA -0.134 4.607 4.740 0.001 0.000 0.185 69 N C 2.086 177.597 175.510 0.000 0.000 1.014 69 N CA 0.934 54.006 53.050 0.035 0.000 0.870 69 N CB 0.010 38.489 38.487 -0.013 0.000 0.975 69 N HN 0.329 nan 8.380 nan 0.000 0.433 70 I N 0.752 121.312 120.570 -0.016 0.000 2.286 70 I HA -0.239 3.932 4.170 0.001 0.000 0.248 70 I C 1.674 177.769 176.117 -0.037 0.000 1.115 70 I CA 0.789 62.069 61.300 -0.032 0.000 1.392 70 I CB -0.149 37.829 38.000 -0.038 0.000 1.065 70 I HN 0.184 nan 8.210 nan 0.000 0.418 71 I N 0.176 120.713 120.570 -0.055 0.000 2.277 71 I HA -0.175 3.996 4.170 0.001 0.000 0.243 71 I C 2.094 178.191 176.117 -0.033 0.000 1.094 71 I CA 1.232 62.495 61.300 -0.062 0.000 1.393 71 I CB -1.522 36.407 38.000 -0.118 0.000 1.078 71 I HN 0.210 nan 8.210 nan 0.000 0.417 72 D N 1.631 122.025 120.400 -0.010 0.000 2.149 72 D HA -0.205 4.436 4.640 0.001 0.000 0.194 72 D C 1.690 177.997 176.300 0.011 0.000 1.001 72 D CA 1.352 55.370 54.000 0.029 0.000 0.849 72 D CB -0.350 40.494 40.800 0.073 0.000 0.939 72 D HN 0.330 nan 8.370 nan 0.000 0.449 73 N N 0.083 118.783 118.700 -0.001 0.000 2.424 73 N HA -0.011 4.730 4.740 0.001 0.000 0.178 73 N C 0.925 176.429 175.510 -0.011 0.000 1.060 73 N CA 0.071 53.117 53.050 -0.007 0.000 0.901 73 N CB -0.088 38.389 38.487 -0.015 0.000 0.979 73 N HN 0.372 nan 8.380 nan 0.000 0.451 74 C N 1.596 120.887 119.300 -0.014 0.000 2.713 74 C HA 0.212 4.673 4.460 0.001 0.000 0.330 74 C C 1.983 176.967 174.990 -0.010 0.000 1.416 74 C CA -0.781 58.228 59.018 -0.015 0.000 2.351 74 C CB 0.489 28.217 27.740 -0.020 0.000 2.388 74 C HN 0.465 nan 8.230 nan 0.000 0.729 75 K N 0.391 120.785 120.400 -0.010 0.000 2.418 75 K HA 0.090 4.411 4.320 0.001 0.000 0.195 75 K C 1.258 177.855 176.600 -0.004 0.000 1.035 75 K CA 1.025 57.308 56.287 -0.007 0.000 1.003 75 K CB -0.322 32.173 32.500 -0.008 0.000 0.793 75 K HN 0.767 nan 8.250 nan 0.000 0.494 76 L N 1.671 122.891 121.223 -0.005 0.000 2.599 76 L HA 0.144 4.485 4.340 0.001 0.000 0.230 76 L C -0.048 176.823 176.870 0.002 0.000 1.141 76 L CA -0.253 54.586 54.840 -0.001 0.000 0.877 76 L CB 0.614 42.672 42.059 -0.002 0.000 1.009 76 L HN -0.035 nan 8.230 nan 0.000 0.447 77 V N -0.420 119.495 119.914 0.002 0.000 2.540 77 V HA 0.231 4.352 4.120 0.001 0.000 0.302 77 V C 0.382 176.481 176.094 0.010 0.000 1.035 77 V CA -0.749 61.555 62.300 0.008 0.000 0.873 77 V CB 1.983 33.810 31.823 0.008 0.000 0.992 77 V HN 0.251 nan 8.190 nan 0.000 0.428 78 T N -0.022 114.540 114.554 0.013 0.000 2.899 78 T HA 0.158 4.509 4.350 0.001 0.000 0.295 78 T C 0.754 175.462 174.700 0.014 0.000 1.033 78 T CA -0.464 61.644 62.100 0.013 0.000 1.084 78 T CB 0.895 69.771 68.868 0.014 0.000 0.979 78 T HN 0.578 nan 8.240 nan 0.000 0.532 79 D N 0.515 120.922 120.400 0.011 0.000 2.271 79 D HA -0.080 4.561 4.640 0.001 0.000 0.207 79 D C 1.755 178.064 176.300 0.015 0.000 0.983 79 D CA 1.101 55.107 54.000 0.011 0.000 0.878 79 D CB -0.062 40.742 40.800 0.007 0.000 0.920 79 D HN 0.796 nan 8.370 nan 0.000 0.479 80 E N -0.301 119.909 120.200 0.016 0.000 2.170 80 E HA -0.040 4.311 4.350 0.001 0.000 0.191 80 E C 1.840 178.456 176.600 0.026 0.000 0.981 80 E CA 0.286 56.698 56.400 0.019 0.000 0.830 80 E CB -0.516 29.194 29.700 0.018 0.000 0.775 80 E HN 0.227 nan 8.360 nan 0.000 0.470 81 C N 0.334 119.651 119.300 0.029 0.000 2.446 81 C HA 0.051 4.512 4.460 0.001 0.000 0.277 81 C C 2.594 177.610 174.990 0.044 0.000 1.275 81 C CA 0.938 59.979 59.018 0.039 0.000 1.727 81 C CB -0.800 26.963 27.740 0.038 0.000 2.010 81 C HN 0.388 nan 8.230 nan 0.000 0.486 82 R N -0.145 120.375 120.500 0.034 0.000 2.115 82 R HA -0.082 4.258 4.340 0.001 0.000 0.230 82 R C 2.579 178.898 176.300 0.032 0.000 1.111 82 R CA 1.206 57.327 56.100 0.034 0.000 0.976 82 R CB -0.395 29.918 30.300 0.022 0.000 0.870 82 R HN 0.565 nan 8.270 nan 0.000 0.445 83 R N 1.209 121.725 120.500 0.026 0.000 2.073 83 R HA -0.151 4.190 4.340 0.001 0.000 0.234 83 R C 1.803 178.122 176.300 0.032 0.000 1.134 83 R CA 1.706 57.820 56.100 0.023 0.000 0.952 83 R CB 0.066 30.377 30.300 0.018 0.000 0.850 83 R HN 0.079 nan 8.270 nan 0.000 0.433 84 K N 0.199 120.624 120.400 0.041 0.000 2.057 84 K HA -0.119 4.202 4.320 0.001 0.000 0.207 84 K C 2.155 178.798 176.600 0.072 0.000 1.049 84 K CA 1.413 57.732 56.287 0.053 0.000 0.931 84 K CB -0.154 32.381 32.500 0.058 0.000 0.714 84 K HN 0.183 nan 8.250 nan 0.000 0.440 85 L N 0.917 122.188 121.223 0.079 0.000 2.046 85 L HA -0.200 4.141 4.340 0.001 0.000 0.208 85 L C 2.373 179.305 176.870 0.104 0.000 1.077 85 L CA 0.984 55.887 54.840 0.106 0.000 0.747 85 L CB -0.361 41.759 42.059 0.102 0.000 0.896 85 L HN 0.183 nan 8.230 nan 0.000 0.432 86 L N -0.761 120.499 121.223 0.062 0.000 2.017 86 L HA -0.275 4.066 4.340 0.001 0.000 0.208 86 L C 2.733 179.617 176.870 0.024 0.000 1.073 86 L CA 1.433 56.295 54.840 0.037 0.000 0.745 86 L CB -0.294 41.774 42.059 0.015 0.000 0.894 86 L HN 0.326 nan 8.230 nan 0.000 0.432 87 Q N -0.550 119.265 119.800 0.026 0.000 2.170 87 Q HA -0.211 4.130 4.340 0.001 0.000 0.203 87 Q C 2.281 178.285 176.000 0.006 0.000 0.976 87 Q CA 1.276 57.085 55.803 0.009 0.000 0.858 87 Q CB -0.100 28.648 28.738 0.017 0.000 0.907 87 Q HN 0.531 nan 8.270 nan 0.000 0.433 88 L N 0.409 121.667 121.223 0.059 0.000 2.056 88 L HA -0.200 4.140 4.340 0.001 0.000 0.207 88 L C 2.266 179.028 176.870 -0.181 0.000 1.078 88 L CA 1.191 56.074 54.840 0.072 0.000 0.749 88 L CB -0.376 41.815 42.059 0.220 0.000 0.901 88 L HN 0.146 nan 8.230 nan 0.000 0.433 89 K N -0.174 120.198 120.400 -0.048 0.000 2.026 89 K HA -0.171 4.150 4.320 0.001 0.000 0.208 89 K C 2.035 178.509 176.600 -0.210 0.000 1.048 89 K CA 1.231 57.454 56.287 -0.107 0.000 0.929 89 K CB -0.162 32.402 32.500 0.107 0.000 0.713 89 K HN 0.280 nan 8.250 nan 0.000 0.439 90 E N 1.239 121.370 120.200 -0.116 0.000 2.033 90 E HA -0.267 4.083 4.350 0.001 0.000 0.199 90 E C 2.151 178.666 176.600 -0.142 0.000 1.011 90 E CA 1.826 58.171 56.400 -0.092 0.000 0.815 90 E CB -0.412 29.247 29.700 -0.068 0.000 0.755 90 E HN 0.575 nan 8.360 nan 0.000 0.451 91 Q N -0.573 119.103 119.800 -0.207 0.000 2.187 91 Q HA -0.083 4.258 4.340 0.001 0.000 0.199 91 Q C 1.801 177.531 176.000 -0.451 0.000 0.957 91 Q CA 1.032 56.657 55.803 -0.296 0.000 0.857 91 Q CB -0.307 28.246 28.738 -0.309 0.000 0.929 91 Q HN 0.291 nan 8.270 nan 0.000 0.453 92 Y N -0.624 119.363 120.300 -0.520 0.000 2.397 92 Y HA -0.035 4.516 4.550 0.001 0.000 0.292 92 Y C 2.035 177.546 175.900 -0.648 0.000 1.115 92 Y CA 0.637 58.339 58.100 -0.664 0.000 1.208 92 Y CB -0.098 37.692 38.460 -1.116 0.000 1.046 92 Y HN 0.186 nan 8.280 nan 0.000 0.552 93 Y N 0.419 120.302 120.300 -0.695 0.000 2.274 93 Y HA -0.198 4.352 4.550 0.001 0.000 0.290 93 Y C 2.355 178.171 175.900 -0.140 0.000 1.145 93 Y CA 1.062 58.966 58.100 -0.327 0.000 1.203 93 Y CB -0.420 37.928 38.460 -0.187 0.000 0.984 93 Y HN 0.055 nan 8.280 nan 0.000 0.533 94 A N 0.479 123.222 122.820 -0.128 0.000 1.940 94 A HA -0.180 4.141 4.320 0.001 0.000 0.219 94 A C 2.119 179.570 177.584 -0.221 0.000 1.176 94 A CA 1.884 53.828 52.037 -0.155 0.000 0.631 94 A CB -0.853 18.081 19.000 -0.111 0.000 0.814 94 A HN 0.489 nan 8.150 nan 0.000 0.446 95 I N -0.318 120.100 120.570 -0.253 0.000 2.133 95 I HA -0.211 3.959 4.170 0.001 0.000 0.238 95 I C 2.363 178.381 176.117 -0.166 0.000 1.074 95 I CA 1.708 62.828 61.300 -0.300 0.000 1.342 95 I CB -1.612 36.115 38.000 -0.455 0.000 1.053 95 I HN 0.567 nan 8.210 nan 0.000 0.404 96 E N 0.760 120.921 120.200 -0.064 0.000 2.172 96 E HA -0.260 4.091 4.350 0.001 0.000 0.213 96 E C 1.768 178.368 176.600 -0.000 0.000 1.051 96 E CA 2.784 59.227 56.400 0.072 0.000 0.860 96 E CB 0.059 29.755 29.700 -0.006 0.000 0.755 96 E HN 0.410 nan 8.360 nan 0.000 0.462 97 V N -1.626 118.149 119.914 -0.233 0.000 3.542 97 V HA 0.154 4.275 4.120 0.001 0.000 0.296 97 V C 0.332 176.356 176.094 -0.117 0.000 1.364 97 V CA -0.071 62.114 62.300 -0.192 0.000 1.118 97 V CB 0.307 31.915 31.823 -0.358 0.000 0.972 97 V HN 0.033 nan 8.190 nan 0.000 0.430 98 D N 3.463 123.790 120.400 -0.122 0.000 2.363 98 D HA 0.143 4.784 4.640 0.001 0.000 0.263 98 D C -0.984 175.272 176.300 -0.074 0.000 1.258 98 D CA -1.239 52.696 54.000 -0.108 0.000 0.907 98 D CB 1.978 42.689 40.800 -0.148 0.000 1.107 98 D HN 0.275 nan 8.370 nan 0.000 0.495 99 P HA -0.151 nan 4.420 nan 0.000 0.219 99 P C 1.427 178.703 177.300 -0.041 0.000 1.146 99 P CA 0.371 63.450 63.100 -0.036 0.000 0.808 99 P CB 0.559 32.244 31.700 -0.025 0.000 0.779 100 V N -1.125 118.759 119.914 -0.049 0.000 2.500 100 V HA -0.017 4.104 4.120 0.001 0.000 0.243 100 V C 1.170 177.236 176.094 -0.047 0.000 1.039 100 V CA 0.597 62.872 62.300 -0.042 0.000 1.053 100 V CB -0.592 31.209 31.823 -0.038 0.000 0.695 100 V HN -0.103 nan 8.190 nan 0.000 0.463 101 L N 1.775 122.959 121.223 -0.064 0.000 2.456 101 L HA 0.217 4.557 4.340 0.001 0.000 0.272 101 L C 0.915 177.744 176.870 -0.068 0.000 1.189 101 L CA 0.928 55.731 54.840 -0.062 0.000 0.846 101 L CB 0.468 42.470 42.059 -0.096 0.000 1.111 101 L HN 0.410 nan 8.230 nan 0.000 0.475 102 T N -0.587 113.935 114.554 -0.052 0.000 2.898 102 T HA 0.134 4.485 4.350 0.001 0.000 0.301 102 T C 1.309 175.944 174.700 -0.109 0.000 1.049 102 T CA -0.334 61.725 62.100 -0.068 0.000 1.095 102 T CB 1.021 69.861 68.868 -0.047 0.000 0.976 102 T HN 0.404 nan 8.240 nan 0.000 0.539 103 V N 1.867 121.677 119.914 -0.174 0.000 2.370 103 V HA -0.239 3.881 4.120 0.001 0.000 0.252 103 V C 2.348 178.390 176.094 -0.087 0.000 1.068 103 V CA 2.571 64.669 62.300 -0.336 0.000 1.061 103 V CB -0.959 30.639 31.823 -0.375 0.000 0.656 103 V HN 0.997 nan 8.190 nan 0.000 0.455 104 E N 0.143 120.349 120.200 0.010 0.000 2.077 104 E HA -0.218 4.133 4.350 0.001 0.000 0.193 104 E C 2.106 178.784 176.600 0.131 0.000 0.989 104 E CA 1.707 58.134 56.400 0.046 0.000 0.800 104 E CB -0.313 29.327 29.700 -0.100 0.000 0.746 104 E HN 0.753 nan 8.360 nan 0.000 0.452 105 E N 0.572 120.828 120.200 0.093 0.000 2.265 105 E HA -0.151 4.200 4.350 0.001 0.000 0.196 105 E C 1.541 178.326 176.600 0.308 0.000 0.996 105 E CA 0.815 57.313 56.400 0.163 0.000 0.832 105 E CB -0.021 29.746 29.700 0.111 0.000 0.756 105 E HN 0.180 nan 8.360 nan 0.000 0.491 106 K N -0.285 120.260 120.400 0.243 0.000 2.365 106 K HA -0.015 4.306 4.320 0.001 0.000 0.197 106 K C 1.440 178.327 176.600 0.479 0.000 1.042 106 K CA 0.219 56.698 56.287 0.319 0.000 0.987 106 K CB 0.031 32.620 32.500 0.147 0.000 0.779 106 K HN 0.016 nan 8.250 nan 0.000 0.484 107 F N 2.261 122.362 119.950 0.252 0.000 2.043 107 F HA -0.216 4.311 4.527 0.001 0.000 0.297 107 F C -0.642 175.231 175.800 0.122 0.000 1.118 107 F CA 1.561 59.694 58.000 0.222 0.000 1.202 107 F CB -1.223 37.898 39.000 0.202 0.000 0.965 107 F HN 0.078 nan 8.300 nan 0.000 0.482 108 P HA -0.186 nan 4.420 nan 0.000 0.217 108 P C 0.412 177.791 177.300 0.130 0.000 1.150 108 P CA 1.315 64.510 63.100 0.160 0.000 0.832 108 P CB -0.315 31.421 31.700 0.060 0.000 0.787 112 E N -0.006 120.168 120.200 -0.043 0.000 2.038 112 E HA -0.278 4.073 4.350 0.001 0.000 0.195 112 E C 1.775 178.236 176.600 -0.232 0.000 1.000 112 E CA 2.202 58.557 56.400 -0.076 0.000 0.803 112 E CB -0.111 29.610 29.700 0.035 0.000 0.750 112 E HN 0.672 nan 8.360 nan 0.000 0.448 113 W N 0.959 121.811 121.300 -0.747 0.000 2.317 113 W HA -0.248 4.413 4.660 0.002 0.000 0.318 113 W C 1.814 178.075 176.519 -0.431 0.000 1.227 113 W CA 1.491 58.322 57.345 -0.858 0.000 1.269 113 W CB -0.951 28.061 29.460 -0.747 0.000 1.155 113 W HN 0.128 nan 8.180 nan 0.000 0.484 114 Y N 0.375 120.379 120.300 -0.493 0.000 2.293 114 Y HA -0.166 4.385 4.550 0.001 0.000 0.291 114 Y C 2.775 178.238 175.900 -0.728 0.000 1.137 114 Y CA 2.232 59.860 58.100 -0.786 0.000 1.202 114 Y CB -1.198 36.820 38.460 -0.736 0.000 0.990 114 Y HN -0.166 nan 8.280 nan 0.000 0.537 115 T N -0.154 114.275 114.554 -0.208 0.000 2.674 115 T HA -0.180 4.171 4.350 0.001 0.000 0.265 115 T C 1.861 176.536 174.700 -0.042 0.000 1.039 115 T CA 1.656 63.701 62.100 -0.091 0.000 1.150 115 T CB -0.197 68.659 68.868 -0.021 0.000 0.864 115 T HN 0.237 nan 8.240 nan 0.000 0.427 116 K N 1.258 121.633 120.400 -0.041 0.000 2.063 116 K HA -0.103 4.218 4.320 0.001 0.000 0.208 116 K C 2.824 179.447 176.600 0.039 0.000 1.048 116 K CA 1.673 57.972 56.287 0.020 0.000 0.928 116 K CB -0.227 32.298 32.500 0.043 0.000 0.713 116 K HN 0.409 nan 8.250 nan 0.000 0.442 117 S N -0.013 115.673 115.700 -0.024 0.000 2.395 117 S HA -0.129 4.342 4.470 0.001 0.000 0.225 117 S C 1.758 176.467 174.600 0.181 0.000 1.027 117 S CA 0.793 59.011 58.200 0.029 0.000 0.965 117 S CB -0.477 62.611 63.200 -0.187 0.000 0.812 117 S HN 0.396 nan 8.310 nan 0.000 0.482 118 H N 0.763 119.851 119.070 0.030 0.000 2.387 118 H HA 0.036 4.593 4.556 0.001 0.000 0.299 118 H C 2.490 177.875 175.328 0.096 0.000 1.090 118 H CA 0.607 56.655 56.048 -0.000 0.000 1.332 118 H CB -0.438 29.164 29.762 -0.267 0.000 1.386 118 H HN 0.599 nan 8.280 nan 0.000 0.516 119 G N 0.633 109.550 108.800 0.195 0.000 2.432 119 G HA2 -0.195 3.766 3.960 0.001 0.000 0.219 119 G HA3 -0.195 3.766 3.960 0.001 0.000 0.219 119 G C 1.605 176.573 174.900 0.114 0.000 1.135 119 G CA 0.422 45.606 45.100 0.140 0.000 0.767 119 G HN 0.244 nan 8.290 nan 0.000 0.550 120 L N -0.211 121.080 121.223 0.114 0.000 2.217 120 L HA 0.126 4.467 4.340 0.001 0.000 0.211 120 L C 2.735 179.656 176.870 0.085 0.000 1.107 120 L CA 0.262 55.158 54.840 0.093 0.000 0.783 120 L CB -0.197 41.920 42.059 0.097 0.000 0.919 120 L HN 0.208 nan 8.230 nan 0.000 0.442 121 L N -0.611 120.673 121.223 0.103 0.000 2.095 121 L HA -0.128 4.213 4.340 0.001 0.000 0.204 121 L C 2.406 179.304 176.870 0.048 0.000 1.080 121 L CA 0.888 55.766 54.840 0.063 0.000 0.759 121 L CB -0.346 41.737 42.059 0.039 0.000 0.914 121 L HN 0.156 nan 8.230 nan 0.000 0.439 122 I N 0.182 120.796 120.570 0.073 0.000 2.315 122 I HA -0.305 3.866 4.170 0.001 0.000 0.251 122 I C 2.350 178.483 176.117 0.026 0.000 1.125 122 I CA 1.399 62.719 61.300 0.033 0.000 1.392 122 I CB -0.358 37.675 38.000 0.055 0.000 1.065 122 I HN 0.322 nan 8.210 nan 0.000 0.424 123 E N 0.224 120.448 120.200 0.040 0.000 2.107 123 E HA -0.194 4.157 4.350 0.001 0.000 0.191 123 E C 2.097 178.712 176.600 0.025 0.000 0.982 123 E CA 0.652 57.071 56.400 0.033 0.000 0.809 123 E CB -0.096 29.628 29.700 0.040 0.000 0.756 123 E HN 0.475 nan 8.360 nan 0.000 0.459 124 Q N -0.103 119.711 119.800 0.024 0.000 2.291 124 Q HA -0.034 4.307 4.340 0.001 0.000 0.206 124 Q C 0.799 176.806 176.000 0.013 0.000 0.976 124 Q CA 1.018 56.831 55.803 0.018 0.000 0.875 124 Q CB -0.041 28.707 28.738 0.016 0.000 0.927 124 Q HN 0.365 nan 8.270 nan 0.000 0.450 125 G N 1.531 110.337 108.800 0.011 0.000 2.636 125 G HA2 -0.232 3.729 3.960 0.001 0.000 0.261 125 G HA3 -0.232 3.729 3.960 0.001 0.000 0.261 125 G C -0.636 174.274 174.900 0.017 0.000 1.018 125 G CA -0.253 44.855 45.100 0.012 0.000 1.308 125 G HN 0.193 nan 8.290 nan 0.000 0.514 126 I N 3.856 124.438 120.570 0.019 0.000 2.328 126 I HA 0.381 4.552 4.170 0.001 0.000 0.287 126 I C -1.889 174.294 176.117 0.111 0.000 1.012 126 I CA -2.388 58.935 61.300 0.037 0.000 1.195 126 I CB 1.909 39.915 38.000 0.011 0.000 1.350 126 I HN 0.110 nan 8.210 nan 0.000 0.464 127 P HA 0.192 nan 4.420 nan 0.000 0.279 127 P C 0.439 177.762 177.300 0.039 0.000 1.239 127 P CA -0.649 62.494 63.100 0.072 0.000 0.789 127 P CB 1.078 32.781 31.700 0.004 0.000 0.933 128 K N 3.122 123.427 120.400 -0.159 0.000 2.032 128 K HA -0.191 4.129 4.320 0.001 0.000 0.209 128 K C 1.851 178.327 176.600 -0.206 0.000 1.048 128 K CA 1.894 57.939 56.287 -0.403 0.000 0.927 128 K CB -0.866 31.002 32.500 -1.053 0.000 0.712 128 K HN 0.428 nan 8.250 nan 0.000 0.441 129 A N 1.084 123.797 122.820 -0.179 0.000 2.042 129 A HA -0.192 4.128 4.320 0.001 0.000 0.222 129 A C 1.713 179.252 177.584 -0.075 0.000 1.167 129 A CA 1.697 53.664 52.037 -0.116 0.000 0.649 129 A CB -0.361 18.582 19.000 -0.094 0.000 0.809 129 A HN 0.231 nan 8.150 nan 0.000 0.457 130 K N -0.658 119.708 120.400 -0.057 0.000 2.379 130 K HA 0.233 4.554 4.320 0.001 0.000 0.194 130 K C 1.553 178.134 176.600 -0.031 0.000 1.031 130 K CA 0.222 56.488 56.287 -0.035 0.000 1.037 130 K CB -0.170 32.318 32.500 -0.020 0.000 0.824 130 K HN 0.562 nan 8.250 nan 0.000 0.516 131 L N 0.740 121.943 121.223 -0.033 0.000 2.201 131 L HA -0.126 4.215 4.340 0.001 0.000 0.212 131 L C 2.521 179.369 176.870 -0.036 0.000 1.105 131 L CA 1.078 55.902 54.840 -0.027 0.000 0.775 131 L CB -0.344 41.706 42.059 -0.015 0.000 0.913 131 L HN 0.126 nan 8.230 nan 0.000 0.440 132 K N 0.575 120.951 120.400 -0.040 0.000 2.009 132 K HA -0.221 4.100 4.320 0.001 0.000 0.210 132 K C 1.983 178.563 176.600 -0.034 0.000 1.049 132 K CA 1.710 57.974 56.287 -0.038 0.000 0.929 132 K CB 0.042 32.519 32.500 -0.039 0.000 0.714 132 K HN 0.326 nan 8.250 nan 0.000 0.440 133 E N 0.235 120.416 120.200 -0.032 0.000 2.072 133 E HA -0.154 4.197 4.350 0.001 0.000 0.191 133 E C 2.105 178.688 176.600 -0.028 0.000 0.985 133 E CA 1.169 57.552 56.400 -0.028 0.000 0.801 133 E CB -0.060 29.625 29.700 -0.025 0.000 0.750 133 E HN 0.308 nan 8.360 nan 0.000 0.452 134 I N 0.696 121.249 120.570 -0.028 0.000 2.163 134 I HA -0.289 3.881 4.170 0.001 0.000 0.243 134 I C 2.339 178.435 176.117 -0.034 0.000 1.085 134 I CA 0.928 62.211 61.300 -0.029 0.000 1.347 134 I CB -0.194 37.789 38.000 -0.028 0.000 1.044 134 I HN -0.003 nan 8.210 nan 0.000 0.408 135 V N 0.834 120.724 119.914 -0.039 0.000 2.295 135 V HA -0.294 3.827 4.120 0.001 0.000 0.246 135 V C 2.686 178.753 176.094 -0.044 0.000 1.049 135 V CA 1.970 64.243 62.300 -0.046 0.000 1.024 135 V CB -1.054 30.737 31.823 -0.053 0.000 0.648 135 V HN 0.508 nan 8.190 nan 0.000 0.447 136 A N 0.185 122.982 122.820 -0.038 0.000 1.908 136 A HA -0.249 4.072 4.320 0.001 0.000 0.218 136 A C 1.845 179.410 177.584 -0.033 0.000 1.181 136 A CA 2.121 54.137 52.037 -0.035 0.000 0.627 136 A CB -0.588 18.395 19.000 -0.028 0.000 0.818 136 A HN 0.571 nan 8.150 nan 0.000 0.445 137 D N 0.083 120.465 120.400 -0.030 0.000 2.347 137 D HA 0.033 4.674 4.640 0.001 0.000 0.215 137 D C 1.307 177.588 176.300 -0.032 0.000 0.976 137 D CA 0.840 54.824 54.000 -0.027 0.000 0.884 137 D CB -0.233 40.554 40.800 -0.022 0.000 0.915 137 D HN 0.545 nan 8.370 nan 0.000 0.526 138 S N -0.009 115.667 115.700 -0.039 0.000 2.634 138 S HA 0.114 4.585 4.470 0.001 0.000 0.261 138 S C 0.506 175.074 174.600 -0.053 0.000 1.271 138 S CA -0.570 57.605 58.200 -0.043 0.000 0.985 138 S CB 1.337 64.510 63.200 -0.045 0.000 0.968 138 S HN -0.141 nan 8.310 nan 0.000 0.568 139 D N 0.559 120.924 120.400 -0.058 0.000 2.561 139 D HA 0.245 4.886 4.640 0.001 0.000 0.232 139 D C 0.420 176.657 176.300 -0.106 0.000 1.198 139 D CA -0.080 53.875 54.000 -0.075 0.000 0.826 139 D CB 0.286 41.052 40.800 -0.057 0.000 0.992 139 D HN 0.285 nan 8.370 nan 0.000 0.490 143 K N 1.299 121.665 120.400 -0.057 0.000 2.436 143 K HA 0.051 4.372 4.320 0.001 0.000 0.275 143 K C -0.013 176.691 176.600 0.173 0.000 0.999 143 K CA 0.052 56.338 56.287 -0.001 0.000 0.980 143 K CB 0.634 33.049 32.500 -0.142 0.000 0.919 143 K HN 0.514 nan 8.250 nan 0.000 0.484 144 E N 0.915 121.197 120.200 0.137 0.000 2.558 144 E HA -0.089 4.262 4.350 0.001 0.000 0.255 144 E C 0.576 177.235 176.600 0.098 0.000 0.968 144 E CA 0.871 57.353 56.400 0.136 0.000 0.939 144 E CB 0.053 29.817 29.700 0.107 0.000 0.921 144 E HN 0.777 nan 8.360 nan 0.000 0.477 145 G N 3.678 112.513 108.800 0.058 0.000 2.179 145 G HA2 -0.345 3.615 3.960 0.001 0.000 0.220 145 G HA3 -0.345 3.615 3.960 0.001 0.000 0.220 145 G C 0.362 175.326 174.900 0.107 0.000 0.990 145 G CA 0.349 45.479 45.100 0.049 0.000 0.646 145 G HN 0.761 nan 8.290 nan 0.000 0.517 146 Y N 0.845 121.251 120.300 0.176 0.000 2.293 146 Y HA 0.262 4.813 4.550 0.001 0.000 0.291 146 Y C 2.088 178.291 175.900 0.505 0.000 1.137 146 Y CA 1.747 60.049 58.100 0.337 0.000 1.202 146 Y CB -0.439 38.222 38.460 0.334 0.000 0.990 146 Y HN 0.299 nan 8.280 nan 0.000 0.537 147 E N 0.727 120.766 120.200 -0.269 0.000 2.106 147 E HA -0.164 4.187 4.350 0.001 0.000 0.192 147 E C 1.924 178.636 176.600 0.187 0.000 0.984 147 E CA 1.271 57.664 56.400 -0.011 0.000 0.806 147 E CB -0.308 29.270 29.700 -0.203 0.000 0.750 147 E HN 0.562 nan 8.360 nan 0.000 0.458 148 N N -0.537 118.244 118.700 0.136 0.000 2.173 148 N HA -0.088 4.653 4.740 0.001 0.000 0.184 148 N C 1.648 177.279 175.510 0.201 0.000 1.025 148 N CA 0.512 53.649 53.050 0.145 0.000 0.852 148 N CB -0.095 38.456 38.487 0.107 0.000 0.998 148 N HN 0.105 nan 8.380 nan 0.000 0.427 149 F N 1.481 121.481 119.950 0.082 0.000 2.025 149 F HA -0.234 4.294 4.527 0.002 0.000 0.297 149 F C 1.978 177.801 175.800 0.039 0.000 1.132 149 F CA 1.747 59.750 58.000 0.005 0.000 1.191 149 F CB -0.794 38.146 39.000 -0.101 0.000 0.963 149 F HN -0.067 nan 8.300 nan 0.000 0.481 150 F N 0.721 120.830 119.950 0.265 0.000 2.134 150 F HA -0.030 4.497 4.527 0.001 0.000 0.299 150 F C 2.680 178.572 175.800 0.152 0.000 1.097 150 F CA 1.494 59.624 58.000 0.218 0.000 1.264 150 F CB -1.429 37.834 39.000 0.438 0.000 1.001 150 F HN 0.110 nan 8.300 nan 0.000 0.479 151 G N -0.225 108.775 108.800 0.333 0.000 2.404 151 G HA2 -0.183 3.778 3.960 0.001 0.000 0.215 151 G HA3 -0.183 3.778 3.960 0.001 0.000 0.215 151 G C 1.847 176.790 174.900 0.072 0.000 1.174 151 G CA 0.474 45.664 45.100 0.150 0.000 0.780 151 G HN 0.060 nan 8.290 nan 0.000 0.537 152 K N 0.426 120.874 120.400 0.080 0.000 2.103 152 K HA 0.033 4.353 4.320 0.001 0.000 0.207 152 K C 2.508 179.170 176.600 0.104 0.000 1.048 152 K CA 0.650 56.999 56.287 0.103 0.000 0.930 152 K CB -0.742 31.788 32.500 0.049 0.000 0.716 152 K HN 0.361 nan 8.250 nan 0.000 0.444 153 L N 0.610 121.825 121.223 -0.013 0.000 2.027 153 L HA -0.204 4.136 4.340 0.001 0.000 0.206 153 L C 2.758 179.657 176.870 0.048 0.000 1.074 153 L CA 1.203 56.025 54.840 -0.029 0.000 0.745 153 L CB -0.431 41.518 42.059 -0.183 0.000 0.898 153 L HN 0.150 nan 8.230 nan 0.000 0.433 154 Q N 0.247 120.069 119.800 0.036 0.000 2.096 154 Q HA -0.288 4.053 4.340 0.001 0.000 0.204 154 Q C 2.174 178.143 176.000 -0.052 0.000 0.982 154 Q CA 1.798 57.579 55.803 -0.036 0.000 0.850 154 Q CB -0.295 28.256 28.738 -0.312 0.000 0.901 154 Q HN 0.389 nan 8.270 nan 0.000 0.422 155 Q N -1.115 118.657 119.800 -0.048 0.000 2.181 155 Q HA -0.212 4.129 4.340 0.001 0.000 0.205 155 Q C 0.681 176.542 176.000 -0.232 0.000 0.980 155 Q CA 1.719 57.451 55.803 -0.119 0.000 0.862 155 Q CB 0.027 28.719 28.738 -0.077 0.000 0.905 155 Q HN 0.660 nan 8.270 nan 0.000 0.429 156 H N -2.077 116.978 119.070 -0.024 0.000 2.594 156 H HA 0.263 4.820 4.556 0.000 0.000 0.279 156 H C 0.614 175.939 175.328 -0.005 0.000 1.042 156 H CA 0.497 56.537 56.048 -0.013 0.000 1.177 156 H CB 0.968 30.722 29.762 -0.013 0.000 1.524 156 H HN 0.425 nan 8.280 nan 0.000 0.537 157 G N 1.445 110.282 108.800 0.061 0.000 2.305 157 G HA2 -0.273 3.688 3.960 0.001 0.000 0.287 157 G HA3 -0.273 3.688 3.960 0.001 0.000 0.287 157 G C -0.149 174.796 174.900 0.074 0.000 1.036 157 G CA 0.080 45.212 45.100 0.054 0.000 0.887 157 G HN 0.223 nan 8.290 nan 0.000 0.505 158 I N 0.674 121.295 120.570 0.085 0.000 2.436 158 I HA 0.200 4.371 4.170 0.001 0.000 0.289 158 I C -1.675 174.507 176.117 0.108 0.000 1.083 158 I CA -3.208 58.139 61.300 0.079 0.000 1.372 158 I CB 0.203 38.231 38.000 0.047 0.000 1.408 158 I HN -0.108 nan 8.210 nan 0.000 0.516 159 P HA 0.020 nan 4.420 nan 0.000 0.261 159 P C -0.561 176.896 177.300 0.262 0.000 1.173 159 P CA 0.325 63.543 63.100 0.197 0.000 0.760 159 P CB 0.502 32.290 31.700 0.147 0.000 0.783 160 V N 5.421 125.527 119.914 0.321 0.000 2.483 160 V HA 0.365 4.486 4.120 0.001 0.000 0.297 160 V C -0.693 175.627 176.094 0.375 0.000 1.027 160 V CA -0.410 62.089 62.300 0.332 0.000 0.855 160 V CB 1.325 33.328 31.823 0.300 0.000 0.995 160 V HN 0.361 nan 8.190 nan 0.000 0.424 161 F N 6.549 126.635 119.950 0.228 0.000 2.325 161 F HA 0.636 5.164 4.527 0.001 0.000 0.369 161 F C -0.183 175.727 175.800 0.183 0.000 1.095 161 F CA -0.586 57.465 58.000 0.085 0.000 1.082 161 F CB 0.738 39.778 39.000 0.067 0.000 1.289 161 F HN 0.362 nan 8.300 nan 0.000 0.462 162 I N 6.863 127.363 120.570 -0.117 0.000 2.325 162 I HA 0.169 4.340 4.170 0.001 0.000 0.291 162 I C -0.980 175.083 176.117 -0.089 0.000 1.019 162 I CA -0.477 60.849 61.300 0.044 0.000 1.302 162 I CB 0.783 38.845 38.000 0.103 0.000 1.401 162 I HN 0.428 nan 8.210 nan 0.000 0.485 163 F N 6.930 126.845 119.950 -0.058 0.000 2.382 163 F HA 0.490 5.018 4.527 0.001 0.000 0.361 163 F C -0.277 175.553 175.800 0.049 0.000 1.109 163 F CA -1.024 56.955 58.000 -0.036 0.000 1.031 163 F CB 1.289 40.429 39.000 0.233 0.000 1.234 163 F HN 0.298 nan 8.300 nan 0.000 0.445 164 S N 3.674 119.559 115.700 0.308 0.000 2.532 164 S HA 0.722 5.193 4.470 0.001 0.000 0.299 164 S C 0.362 174.999 174.600 0.062 0.000 1.105 164 S CA -0.053 58.213 58.200 0.110 0.000 1.018 164 S CB 1.552 64.793 63.200 0.069 0.000 1.021 164 S HN 0.766 nan 8.310 nan 0.000 0.483 165 A N 3.785 126.612 122.820 0.012 0.000 2.259 165 A HA 0.455 4.776 4.320 0.001 0.000 0.208 165 A C 1.157 178.815 177.584 0.124 0.000 1.201 165 A CA 0.481 52.548 52.037 0.050 0.000 0.824 165 A CB -0.838 18.173 19.000 0.019 0.000 0.838 165 A HN 0.883 nan 8.150 nan 0.000 0.485 166 G N -0.168 108.669 108.800 0.061 0.000 2.679 166 G HA2 0.438 4.399 3.960 0.001 0.000 0.202 166 G HA3 0.438 4.399 3.960 0.001 0.000 0.202 166 G C 0.006 174.904 174.900 -0.003 0.000 1.566 166 G CA -0.455 44.667 45.100 0.037 0.000 1.074 166 G HN 0.268 nan 8.290 nan 0.000 0.564 167 I N 0.699 121.221 120.570 -0.081 0.000 2.389 167 I HA 0.292 4.463 4.170 0.001 0.000 0.288 167 I C 1.447 177.347 176.117 -0.361 0.000 0.999 167 I CA -0.534 60.683 61.300 -0.137 0.000 1.129 167 I CB 1.960 39.919 38.000 -0.067 0.000 1.288 167 I HN 0.589 nan 8.210 nan 0.000 0.444 168 G N 3.740 112.117 108.800 -0.704 0.000 2.422 168 G HA2 -0.171 3.790 3.960 0.001 0.000 0.218 168 G HA3 -0.171 3.790 3.960 0.001 0.000 0.218 168 G C 0.806 175.195 174.900 -0.851 0.000 1.140 168 G CA 0.605 44.935 45.100 -1.283 0.000 0.775 168 G HN 0.643 nan 8.290 nan 0.000 0.545 169 D N 0.230 120.328 120.400 -0.504 0.000 2.117 169 D HA -0.062 4.579 4.640 0.001 0.000 0.198 169 D C 2.651 178.878 176.300 -0.123 0.000 0.982 169 D CA 0.724 54.665 54.000 -0.098 0.000 0.828 169 D CB -0.131 40.700 40.800 0.051 0.000 0.967 169 D HN 0.213 nan 8.370 nan 0.000 0.464 170 V N 0.963 120.771 119.914 -0.177 0.000 2.237 170 V HA -0.226 3.895 4.120 0.001 0.000 0.245 170 V C 2.403 178.351 176.094 -0.242 0.000 1.046 170 V CA 1.307 63.508 62.300 -0.166 0.000 1.007 170 V CB -0.667 31.071 31.823 -0.143 0.000 0.638 170 V HN 0.241 nan 8.190 nan 0.000 0.445 171 L N -0.134 120.858 121.223 -0.384 0.000 1.997 171 L HA -0.293 4.048 4.340 0.001 0.000 0.216 171 L C 2.725 179.259 176.870 -0.561 0.000 1.074 171 L CA 2.175 56.618 54.840 -0.662 0.000 0.763 171 L CB -0.377 41.182 42.059 -0.832 0.000 0.890 171 L HN 0.415 nan 8.230 nan 0.000 0.434 172 E N -0.694 119.258 120.200 -0.414 0.000 2.077 172 E HA -0.296 4.055 4.350 0.001 0.000 0.193 172 E C 2.018 178.525 176.600 -0.155 0.000 0.989 172 E CA 1.368 57.568 56.400 -0.333 0.000 0.800 172 E CB -0.023 29.672 29.700 -0.008 0.000 0.746 172 E HN 0.460 nan 8.360 nan 0.000 0.452 173 E N 0.673 120.805 120.200 -0.112 0.000 2.051 173 E HA -0.163 4.188 4.350 0.001 0.000 0.192 173 E C 2.038 178.578 176.600 -0.100 0.000 0.991 173 E CA 0.992 57.349 56.400 -0.073 0.000 0.799 173 E CB -0.188 29.475 29.700 -0.061 0.000 0.748 173 E HN 0.009 nan 8.360 nan 0.000 0.449 174 V N 1.860 121.691 119.914 -0.139 0.000 2.250 174 V HA -0.351 3.770 4.120 0.001 0.000 0.250 174 V C 2.504 178.510 176.094 -0.147 0.000 1.060 174 V CA 2.350 64.578 62.300 -0.120 0.000 1.030 174 V CB -0.955 30.828 31.823 -0.068 0.000 0.643 174 V HN 0.548 nan 8.190 nan 0.000 0.445 175 I N -0.929 119.510 120.570 -0.218 0.000 2.353 175 I HA -0.169 4.002 4.170 0.001 0.000 0.248 175 I C 2.609 178.630 176.117 -0.160 0.000 1.119 175 I CA 1.965 63.107 61.300 -0.262 0.000 1.417 175 I CB -0.609 37.137 38.000 -0.424 0.000 1.078 175 I HN 0.160 nan 8.210 nan 0.000 0.421 176 R N 1.253 121.724 120.500 -0.048 0.000 2.081 176 R HA -0.159 4.182 4.340 0.001 0.000 0.235 176 R C 2.278 178.558 176.300 -0.034 0.000 1.131 176 R CA 1.869 57.979 56.100 0.017 0.000 0.960 176 R CB -0.261 30.084 30.300 0.076 0.000 0.856 176 R HN 0.539 nan 8.270 nan 0.000 0.436 177 Q N -0.487 119.284 119.800 -0.049 0.000 2.230 177 Q HA -0.015 4.326 4.340 0.001 0.000 0.202 177 Q C 1.854 177.829 176.000 -0.041 0.000 0.963 177 Q CA 1.110 56.887 55.803 -0.042 0.000 0.866 177 Q CB 0.132 28.842 28.738 -0.046 0.000 0.931 177 Q HN 0.430 nan 8.270 nan 0.000 0.452 178 A N 0.441 123.216 122.820 -0.076 0.000 2.206 178 A HA 0.185 4.505 4.320 0.001 0.000 0.211 178 A C 1.585 179.183 177.584 0.023 0.000 1.158 178 A CA 0.815 52.822 52.037 -0.049 0.000 0.761 178 A CB -0.523 18.356 19.000 -0.202 0.000 0.801 178 A HN 0.457 nan 8.150 nan 0.000 0.473 179 G N -1.294 107.488 108.800 -0.030 0.000 2.179 179 G HA2 -0.226 3.735 3.960 0.001 0.000 0.257 179 G HA3 -0.226 3.735 3.960 0.001 0.000 0.257 179 G C 0.720 175.530 174.900 -0.151 0.000 1.010 179 G CA 0.987 46.067 45.100 -0.032 0.000 0.736 179 G HN 1.716 nan 8.290 nan 0.000 0.513 180 V N -3.888 115.836 119.914 -0.317 0.000 3.159 180 V HA 0.503 4.624 4.120 0.001 0.000 0.333 180 V C 0.588 176.215 176.094 -0.779 0.000 1.424 180 V CA -0.528 61.372 62.300 -0.667 0.000 1.125 180 V CB 0.043 31.550 31.823 -0.527 0.000 1.075 180 V HN 0.470 nan 8.190 nan 0.000 0.482 181 Y N 4.027 123.954 120.300 -0.621 0.000 2.736 181 Y HA 0.470 5.021 4.550 0.001 0.000 0.339 181 Y C 0.555 176.296 175.900 -0.264 0.000 1.301 181 Y CA -1.592 56.290 58.100 -0.365 0.000 1.676 181 Y CB -1.119 37.204 38.460 -0.228 0.000 1.725 181 Y HN 0.438 nan 8.280 nan 0.000 0.466 182 H N 0.509 119.681 119.070 0.170 0.000 2.534 182 H HA 0.091 4.648 4.556 0.002 0.000 0.364 182 H C 1.543 176.909 175.328 0.064 0.000 1.328 182 H CA 0.536 56.634 56.048 0.084 0.000 1.415 182 H CB 0.775 30.612 29.762 0.124 0.000 1.573 182 H HN 0.442 nan 8.280 nan 0.000 0.601 183 S N 0.881 116.681 115.700 0.168 0.000 2.387 183 S HA -0.247 4.224 4.470 0.001 0.000 0.230 183 S C 1.402 176.085 174.600 0.138 0.000 1.035 183 S CA 1.447 59.701 58.200 0.090 0.000 1.014 183 S CB -0.391 62.843 63.200 0.056 0.000 0.836 183 S HN 0.787 nan 8.310 nan 0.000 0.466 184 N N 1.628 120.440 118.700 0.188 0.000 2.550 184 N HA -0.028 4.713 4.740 0.001 0.000 0.186 184 N C -0.050 175.618 175.510 0.263 0.000 1.110 184 N CA 0.336 53.507 53.050 0.201 0.000 0.912 184 N CB -0.461 38.135 38.487 0.180 0.000 0.968 184 N HN 0.406 nan 8.380 nan 0.000 0.448 185 V N 1.246 121.343 119.914 0.305 0.000 2.350 185 V HA 0.221 4.341 4.120 0.001 0.000 0.276 185 V C 0.202 176.472 176.094 0.293 0.000 1.028 185 V CA -0.827 61.680 62.300 0.345 0.000 0.860 185 V CB 1.272 33.358 31.823 0.438 0.000 0.990 185 V HN 0.131 nan 8.190 nan 0.000 0.453 186 K N 4.012 124.512 120.400 0.166 0.000 2.206 186 K HA 0.658 4.979 4.320 0.001 0.000 0.264 186 K C -1.407 175.097 176.600 -0.160 0.000 0.967 186 K CA -0.476 55.816 56.287 0.007 0.000 0.844 186 K CB 1.995 34.405 32.500 -0.150 0.000 1.099 186 K HN 0.458 nan 8.250 nan 0.000 0.441 187 V N 4.544 124.393 119.914 -0.108 0.000 2.384 187 V HA 0.298 4.419 4.120 0.001 0.000 0.287 187 V C -0.511 175.516 176.094 -0.111 0.000 1.020 187 V CA -0.888 61.332 62.300 -0.133 0.000 0.850 187 V CB 1.696 33.495 31.823 -0.040 0.000 0.987 187 V HN 0.463 nan 8.190 nan 0.000 0.436 188 V N 4.514 124.263 119.914 -0.276 0.000 2.378 188 V HA 0.726 4.846 4.120 0.001 0.000 0.288 188 V C 0.070 176.223 176.094 0.098 0.000 1.016 188 V CA 0.210 62.429 62.300 -0.135 0.000 0.840 188 V CB 1.514 33.035 31.823 -0.503 0.000 0.994 188 V HN 0.939 nan 8.190 nan 0.000 0.431 189 S N 3.674 119.518 115.700 0.240 0.000 2.843 189 S HA 0.461 4.932 4.470 0.001 0.000 0.301 189 S C -1.156 173.534 174.600 0.149 0.000 1.206 189 S CA -0.808 57.448 58.200 0.093 0.000 0.875 189 S CB 1.658 64.735 63.200 -0.204 0.000 1.248 189 S HN 0.683 nan 8.310 nan 0.000 0.555 190 N N 1.676 120.404 118.700 0.047 0.000 2.415 190 N HA 0.324 5.065 4.740 0.001 0.000 0.250 190 N C -1.094 174.495 175.510 0.132 0.000 1.127 190 N CA 0.285 53.426 53.050 0.152 0.000 0.945 190 N CB -0.135 38.403 38.487 0.085 0.000 1.196 190 N HN 0.310 nan 8.380 nan 0.000 0.499 194 F N 2.020 121.907 119.950 -0.104 0.000 2.458 194 F HA 0.375 4.903 4.527 0.001 0.000 0.330 194 F C 0.819 176.583 175.800 -0.060 0.000 1.082 194 F CA -0.622 57.325 58.000 -0.088 0.000 0.995 194 F CB 1.287 40.239 39.000 -0.079 0.000 1.170 194 F HN 0.215 nan 8.300 nan 0.000 0.478 195 D N 0.212 120.690 120.400 0.130 0.000 2.423 195 D HA 0.090 4.731 4.640 0.001 0.000 0.255 195 D C 0.760 177.101 176.300 0.069 0.000 1.174 195 D CA -0.520 53.521 54.000 0.068 0.000 1.008 195 D CB 0.293 41.115 40.800 0.037 0.000 1.101 195 D HN 0.739 nan 8.370 nan 0.000 0.516 196 E N -0.335 119.886 120.200 0.036 0.000 2.409 196 E HA -0.186 4.165 4.350 0.001 0.000 0.198 196 E C 0.421 177.027 176.600 0.009 0.000 1.024 196 E CA 0.420 56.832 56.400 0.019 0.000 0.861 196 E CB -0.492 29.213 29.700 0.010 0.000 0.788 196 E HN 0.330 nan 8.360 nan 0.000 0.521 197 N N 1.180 119.890 118.700 0.017 0.000 2.521 197 N HA -0.008 4.733 4.740 0.001 0.000 0.188 197 N C 0.882 176.394 175.510 0.004 0.000 1.146 197 N CA 0.950 54.004 53.050 0.008 0.000 0.893 197 N CB 0.569 39.064 38.487 0.013 0.000 0.975 197 N HN 0.434 nan 8.380 nan 0.000 0.451 198 G N 0.609 109.419 108.800 0.017 0.000 2.273 198 G HA2 -0.251 3.710 3.960 0.001 0.000 0.280 198 G HA3 -0.251 3.710 3.960 0.001 0.000 0.280 198 G C -0.290 174.670 174.900 0.101 0.000 1.047 198 G CA 0.130 45.211 45.100 -0.032 0.000 0.869 198 G HN 0.194 nan 8.290 nan 0.000 0.502 199 V N 0.909 120.959 119.914 0.226 0.000 2.448 199 V HA 0.552 4.673 4.120 0.001 0.000 0.295 199 V C 0.794 177.014 176.094 0.210 0.000 1.025 199 V CA -1.036 61.399 62.300 0.225 0.000 0.859 199 V CB 1.721 33.596 31.823 0.086 0.000 0.988 199 V HN 0.581 nan 8.190 nan 0.000 0.431 200 L N 5.762 127.031 121.223 0.078 0.000 2.747 200 L HA -0.048 4.293 4.340 0.001 0.000 0.286 200 L C 1.243 177.989 176.870 -0.207 0.000 1.216 200 L CA 1.137 55.769 54.840 -0.347 0.000 0.930 200 L CB 0.009 41.862 42.059 -0.343 0.000 1.216 200 L HN 0.888 nan 8.230 nan 0.000 0.486 201 K N 3.313 123.561 120.400 -0.252 0.000 2.412 201 K HA 0.608 4.929 4.320 0.001 0.000 0.202 201 K C 0.484 177.015 176.600 -0.116 0.000 1.102 201 K CA 0.148 56.358 56.287 -0.129 0.000 1.027 201 K CB 0.603 33.060 32.500 -0.071 0.000 0.931 201 K HN 0.710 nan 8.250 nan 0.000 0.557 202 G N 0.299 108.966 108.800 -0.222 0.000 2.323 202 G HA2 0.341 4.302 3.960 0.001 0.000 0.291 202 G HA3 0.341 4.302 3.960 0.001 0.000 0.291 202 G C -2.056 172.682 174.900 -0.270 0.000 1.278 202 G CA -1.023 44.026 45.100 -0.085 0.000 0.860 202 G HN 0.012 nan 8.290 nan 0.000 0.504 203 F N 0.946 120.839 119.950 -0.094 0.000 2.532 203 F HA 0.609 5.137 4.527 0.001 0.000 0.321 203 F C 0.694 176.481 175.800 -0.022 0.000 1.089 203 F CA -0.672 57.271 58.000 -0.095 0.000 0.926 203 F CB 2.480 41.411 39.000 -0.116 0.000 1.168 203 F HN 0.193 nan 8.300 nan 0.000 0.459 204 K N 1.624 122.104 120.400 0.134 0.000 2.185 204 K HA 0.598 4.919 4.320 0.001 0.000 0.271 204 K C 0.542 177.234 176.600 0.153 0.000 1.013 204 K CA 0.256 56.611 56.287 0.112 0.000 0.943 204 K CB 0.975 33.527 32.500 0.086 0.000 0.998 204 K HN 0.878 nan 8.250 nan 0.000 0.468 205 G N 2.019 110.885 108.800 0.111 0.000 2.499 205 G HA2 -0.253 3.707 3.960 0.001 0.000 0.232 205 G HA3 -0.253 3.707 3.960 0.001 0.000 0.232 205 G C -0.978 173.989 174.900 0.111 0.000 1.251 205 G CA -0.559 44.603 45.100 0.104 0.000 0.917 205 G HN 0.604 nan 8.290 nan 0.000 0.580 206 E N -0.646 119.621 120.200 0.111 0.000 2.202 206 E HA 0.559 4.910 4.350 0.001 0.000 0.272 206 E C -0.162 176.505 176.600 0.113 0.000 0.951 206 E CA -0.951 55.514 56.400 0.108 0.000 0.813 206 E CB 2.208 31.967 29.700 0.098 0.000 1.151 206 E HN 0.616 nan 8.360 nan 0.000 0.398 207 L N 3.348 124.630 121.223 0.098 0.000 2.462 207 L HA 0.180 4.521 4.340 0.001 0.000 0.272 207 L C -0.952 175.920 176.870 0.004 0.000 1.166 207 L CA 0.599 55.480 54.840 0.068 0.000 0.880 207 L CB 0.121 42.211 42.059 0.051 0.000 1.142 207 L HN 0.439 nan 8.230 nan 0.000 0.473 208 I N 6.058 126.624 120.570 -0.007 0.000 2.315 208 I HA 0.303 4.474 4.170 0.001 0.000 0.291 208 I C -0.102 175.846 176.117 -0.282 0.000 1.006 208 I CA -0.442 60.798 61.300 -0.099 0.000 1.265 208 I CB 0.511 38.550 38.000 0.065 0.000 1.387 208 I HN 0.793 nan 8.210 nan 0.000 0.475 209 H N 3.464 122.256 119.070 -0.463 0.000 2.896 209 H HA 0.385 4.942 4.556 0.002 0.000 0.318 209 H C 0.611 175.635 175.328 -0.507 0.000 1.409 209 H CA -0.939 54.603 56.048 -0.843 0.000 1.328 209 H CB 0.691 29.663 29.762 -1.316 0.000 1.940 209 H HN 0.125 nan 8.280 nan 0.000 0.665 210 V N -0.500 119.256 119.914 -0.264 0.000 2.469 210 V HA -0.168 3.953 4.120 0.001 0.000 0.251 210 V C 0.572 176.485 176.094 -0.301 0.000 1.064 210 V CA 1.847 63.951 62.300 -0.326 0.000 1.066 210 V CB -0.901 30.639 31.823 -0.472 0.000 0.667 210 V HN 0.653 nan 8.190 nan 0.000 0.461 211 F N 0.971 120.868 119.950 -0.088 0.000 2.721 211 F HA 0.325 4.853 4.527 0.001 0.000 0.301 211 F C 1.326 176.890 175.800 -0.393 0.000 1.096 211 F CA -0.049 57.813 58.000 -0.229 0.000 1.308 211 F CB -0.298 38.528 39.000 -0.289 0.000 1.086 211 F HN 0.499 nan 8.300 nan 0.000 0.587 212 N N -0.152 118.263 118.700 -0.476 0.000 2.467 212 N HA 0.051 4.791 4.740 0.001 0.000 0.278 212 N C 0.574 176.039 175.510 -0.075 0.000 1.306 212 N CA -0.053 52.859 53.050 -0.230 0.000 0.905 212 N CB -0.230 37.995 38.487 -0.436 0.000 1.236 212 N HN 0.119 nan 8.380 nan 0.000 0.509 213 K N -0.554 119.801 120.400 -0.076 0.000 2.366 213 K HA -0.095 4.226 4.320 0.001 0.000 0.198 213 K C 1.226 177.966 176.600 0.232 0.000 1.044 213 K CA 0.400 56.642 56.287 -0.076 0.000 0.973 213 K CB -0.143 32.068 32.500 -0.482 0.000 0.767 213 K HN 0.322 nan 8.250 nan 0.000 0.475 214 H N 2.284 121.433 119.070 0.131 0.000 2.325 214 H HA -0.207 4.350 4.556 0.001 0.000 0.293 214 H C 1.291 176.721 175.328 0.169 0.000 1.106 214 H CA 2.376 58.511 56.048 0.145 0.000 1.247 214 H CB 0.018 29.850 29.762 0.117 0.000 1.359 214 H HN 0.158 nan 8.280 nan 0.000 0.488 215 D N -0.641 119.856 120.400 0.161 0.000 2.087 215 D HA -0.125 4.516 4.640 0.001 0.000 0.192 215 D C 2.506 178.866 176.300 0.101 0.000 0.993 215 D CA 1.595 55.654 54.000 0.098 0.000 0.828 215 D CB -1.162 39.744 40.800 0.176 0.000 0.968 215 D HN 0.609 nan 8.370 nan 0.000 0.448 216 G N 0.665 109.617 108.800 0.253 0.000 2.442 216 G HA2 -0.198 3.763 3.960 0.001 0.000 0.219 216 G HA3 -0.198 3.763 3.960 0.001 0.000 0.219 216 G C 1.706 176.703 174.900 0.162 0.000 1.141 216 G CA 1.443 46.727 45.100 0.306 0.000 0.763 216 G HN 0.418 nan 8.290 nan 0.000 0.554 217 A N 0.250 123.229 122.820 0.265 0.000 1.902 217 A HA 0.083 4.404 4.320 0.001 0.000 0.217 217 A C 2.292 179.842 177.584 -0.056 0.000 1.181 217 A CA 1.370 53.460 52.037 0.088 0.000 0.623 217 A CB -0.346 18.735 19.000 0.135 0.000 0.818 217 A HN 0.309 nan 8.150 nan 0.000 0.443 218 L N -0.493 120.661 121.223 -0.115 0.000 2.291 218 L HA -0.006 4.335 4.340 0.001 0.000 0.214 218 L C 1.709 178.572 176.870 -0.012 0.000 1.120 218 L CA 1.397 56.169 54.840 -0.112 0.000 0.799 218 L CB -0.166 41.767 42.059 -0.211 0.000 0.925 218 L HN 0.260 nan 8.230 nan 0.000 0.446 219 K N -0.348 120.065 120.400 0.021 0.000 2.520 219 K HA 0.157 4.478 4.320 0.001 0.000 0.205 219 K C 0.370 177.013 176.600 0.073 0.000 1.035 219 K CA -0.004 56.312 56.287 0.049 0.000 1.188 219 K CB 0.054 32.587 32.500 0.055 0.000 0.894 219 K HN 0.245 nan 8.250 nan 0.000 0.497 220 N N 0.041 118.809 118.700 0.114 0.000 2.232 220 N HA 0.020 4.761 4.740 0.001 0.000 0.240 220 N C 0.477 176.133 175.510 0.244 0.000 1.307 220 N CA 0.107 53.250 53.050 0.155 0.000 0.859 220 N CB 0.980 39.562 38.487 0.160 0.000 1.260 220 N HN -0.057 nan 8.380 nan 0.000 0.501 221 T N 1.594 116.273 114.554 0.208 0.000 2.668 221 T HA -0.243 4.108 4.350 0.001 0.000 0.265 221 T C 1.194 175.972 174.700 0.130 0.000 1.041 221 T CA 1.769 63.972 62.100 0.171 0.000 1.160 221 T CB -0.180 68.740 68.868 0.086 0.000 0.857 221 T HN 0.359 nan 8.240 nan 0.000 0.455 222 D N -0.222 120.233 120.400 0.092 0.000 2.269 222 D HA -0.207 4.434 4.640 0.001 0.000 0.191 222 D C 1.750 178.078 176.300 0.047 0.000 1.007 222 D CA 2.104 56.141 54.000 0.062 0.000 0.855 222 D CB -0.670 40.167 40.800 0.062 0.000 0.979 222 D HN 0.533 nan 8.370 nan 0.000 0.452 223 Y N 0.889 121.122 120.300 -0.112 0.000 2.081 223 Y HA -0.294 4.257 4.550 0.002 0.000 0.280 223 Y C 2.414 178.130 175.900 -0.306 0.000 1.163 223 Y CA 1.696 59.646 58.100 -0.251 0.000 1.135 223 Y CB -0.672 37.547 38.460 -0.401 0.000 0.970 223 Y HN -0.120 nan 8.280 nan 0.000 0.498 224 F N 0.242 120.184 119.950 -0.014 0.000 2.216 224 F HA -0.184 4.344 4.527 0.001 0.000 0.300 224 F C 2.771 178.493 175.800 -0.130 0.000 1.085 224 F CA 1.469 59.394 58.000 -0.126 0.000 1.326 224 F CB -0.944 38.013 39.000 -0.072 0.000 1.027 224 F HN 0.189 nan 8.300 nan 0.000 0.497 225 S N -0.851 114.881 115.700 0.053 0.000 2.414 225 S HA -0.168 4.303 4.470 0.001 0.000 0.227 225 S C 1.793 176.372 174.600 -0.035 0.000 1.022 225 S CA 0.543 58.753 58.200 0.018 0.000 0.958 225 S CB -0.608 62.606 63.200 0.024 0.000 0.797 225 S HN 0.379 nan 8.310 nan 0.000 0.493 226 Q N 0.636 120.384 119.800 -0.086 0.000 2.297 226 Q HA 0.150 4.491 4.340 0.001 0.000 0.208 226 Q C 1.010 176.932 176.000 -0.130 0.000 0.981 226 Q CA 1.008 56.743 55.803 -0.114 0.000 0.876 226 Q CB -0.320 28.327 28.738 -0.152 0.000 0.921 226 Q HN 0.560 nan 8.270 nan 0.000 0.446 227 L N 0.017 121.147 121.223 -0.156 0.000 3.062 227 L HA 0.186 4.527 4.340 0.001 0.000 0.255 227 L C 1.401 178.249 176.870 -0.037 0.000 1.274 227 L CA -0.183 54.581 54.840 -0.127 0.000 1.047 227 L CB 0.132 42.052 42.059 -0.231 0.000 1.402 227 L HN 0.068 nan 8.230 nan 0.000 0.550 228 K N 0.605 120.992 120.400 -0.022 0.000 2.152 228 K HA -0.197 4.124 4.320 0.001 0.000 0.206 228 K C 1.021 177.623 176.600 0.004 0.000 1.048 228 K CA 1.619 57.906 56.287 -0.000 0.000 0.933 228 K CB 0.259 32.757 32.500 -0.003 0.000 0.721 228 K HN 0.347 nan 8.250 nan 0.000 0.447 229 D N 0.564 120.963 120.400 -0.001 0.000 2.317 229 D HA -0.066 4.575 4.640 0.001 0.000 0.211 229 D C -0.047 176.264 176.300 0.018 0.000 0.966 229 D CA 0.643 54.647 54.000 0.007 0.000 0.876 229 D CB -0.175 40.627 40.800 0.003 0.000 0.927 229 D HN 0.261 nan 8.370 nan 0.000 0.519 230 N N 0.441 119.152 118.700 0.019 0.000 3.178 230 N HA 0.005 4.746 4.740 0.001 0.000 0.300 230 N C 0.615 176.158 175.510 0.055 0.000 1.242 230 N CA -0.131 52.943 53.050 0.039 0.000 1.192 230 N CB 0.345 38.855 38.487 0.038 0.000 1.463 230 N HN -0.073 nan 8.380 nan 0.000 0.539 231 S N -1.225 114.504 115.700 0.049 0.000 2.631 231 S HA 0.145 4.616 4.470 0.001 0.000 0.217 231 S C 0.352 174.992 174.600 0.067 0.000 0.958 231 S CA -0.406 57.820 58.200 0.044 0.000 0.920 231 S CB 0.014 63.228 63.200 0.022 0.000 0.776 231 S HN 0.216 nan 8.310 nan 0.000 0.517 232 N N 1.516 120.272 118.700 0.094 0.000 2.408 232 N HA 0.627 5.368 4.740 0.001 0.000 0.280 232 N C -1.325 174.252 175.510 0.113 0.000 1.002 232 N CA -0.379 52.747 53.050 0.126 0.000 0.907 232 N CB 1.389 39.952 38.487 0.128 0.000 1.161 232 N HN 0.184 nan 8.380 nan 0.000 0.488 233 I N 1.792 122.434 120.570 0.120 0.000 2.608 233 I HA 0.473 4.644 4.170 0.001 0.000 0.295 233 I C -0.169 176.030 176.117 0.138 0.000 1.049 233 I CA -0.453 60.926 61.300 0.131 0.000 1.063 233 I CB 2.060 40.134 38.000 0.122 0.000 1.248 233 I HN 0.306 nan 8.210 nan 0.000 0.424 234 I N 5.940 126.605 120.570 0.158 0.000 2.362 234 I HA 0.425 4.596 4.170 0.001 0.000 0.289 234 I C -0.867 175.374 176.117 0.207 0.000 0.994 234 I CA -0.584 60.819 61.300 0.172 0.000 1.158 234 I CB 1.554 39.659 38.000 0.174 0.000 1.315 234 I HN 0.357 nan 8.210 nan 0.000 0.451 235 L N 7.885 129.229 121.223 0.200 0.000 2.307 235 L HA 0.648 4.989 4.340 0.001 0.000 0.284 235 L C -1.445 175.573 176.870 0.247 0.000 1.023 235 L CA -0.506 54.470 54.840 0.228 0.000 0.810 235 L CB 1.258 43.431 42.059 0.191 0.000 1.231 235 L HN 0.501 nan 8.230 nan 0.000 0.423 236 L N 5.330 126.710 121.223 0.261 0.000 2.381 236 L HA 0.901 5.241 4.340 0.001 0.000 0.274 236 L C 0.076 177.103 176.870 0.261 0.000 0.988 236 L CA -0.147 54.838 54.840 0.243 0.000 0.824 236 L CB 1.858 44.042 42.059 0.209 0.000 1.263 236 L HN 0.701 nan 8.230 nan 0.000 0.410 237 G N 0.377 109.339 108.800 0.270 0.000 2.687 237 G HA2 0.449 4.410 3.960 0.001 0.000 0.291 237 G HA3 0.449 4.410 3.960 0.001 0.000 0.291 237 G C -0.764 174.251 174.900 0.192 0.000 1.420 237 G CA -0.091 45.162 45.100 0.255 0.000 0.796 237 G HN 0.596 nan 8.290 nan 0.000 0.485 238 D N -1.941 118.581 120.400 0.203 0.000 2.489 238 D HA 0.079 4.719 4.640 0.001 0.000 0.231 238 D C 1.126 177.629 176.300 0.337 0.000 1.114 238 D CA 0.630 54.766 54.000 0.226 0.000 0.842 238 D CB 0.536 41.430 40.800 0.158 0.000 1.133 238 D HN 0.507 nan 8.370 nan 0.000 0.506 239 S N -0.241 115.626 115.700 0.278 0.000 2.713 239 S HA 0.172 4.643 4.470 0.001 0.000 0.283 239 S C 1.141 175.873 174.600 0.220 0.000 1.161 239 S CA -0.447 57.923 58.200 0.283 0.000 0.999 239 S CB 2.599 65.908 63.200 0.181 0.000 1.039 239 S HN -0.132 nan 8.310 nan 0.000 0.548 240 Q N 1.186 121.066 119.800 0.132 0.000 2.167 240 Q HA -0.013 4.328 4.340 0.001 0.000 0.202 240 Q C 2.163 178.188 176.000 0.041 0.000 0.970 240 Q CA 1.751 57.553 55.803 -0.001 0.000 0.855 240 Q CB -1.130 27.611 28.738 0.006 0.000 0.911 240 Q HN 0.981 nan 8.270 nan 0.000 0.438 241 G N 1.413 110.299 108.800 0.144 0.000 2.450 241 G HA2 -0.237 3.724 3.960 0.001 0.000 0.220 241 G HA3 -0.237 3.724 3.960 0.001 0.000 0.220 241 G C 0.934 175.861 174.900 0.045 0.000 1.130 241 G CA 0.800 45.980 45.100 0.133 0.000 0.760 241 G HN 0.288 nan 8.290 nan 0.000 0.557 242 D N 0.463 120.897 120.400 0.057 0.000 2.309 242 D HA -0.041 4.600 4.640 0.001 0.000 0.212 242 D C 2.394 178.726 176.300 0.054 0.000 0.968 242 D CA 0.271 54.310 54.000 0.066 0.000 0.882 242 D CB -0.057 40.841 40.800 0.164 0.000 0.918 242 D HN 0.330 nan 8.370 nan 0.000 0.503 243 L N 0.220 121.420 121.223 -0.038 0.000 2.456 243 L HA -0.076 4.264 4.340 0.001 0.000 0.224 243 L C 1.341 178.195 176.870 -0.026 0.000 1.148 243 L CA 0.577 55.341 54.840 -0.126 0.000 0.825 243 L CB -0.064 41.827 42.059 -0.280 0.000 0.937 243 L HN -0.101 nan 8.230 nan 0.000 0.450 247 D N 0.664 121.012 120.400 -0.086 0.000 2.269 247 D HA 0.000 4.641 4.640 0.001 0.000 0.208 247 D C 1.844 178.039 176.300 -0.175 0.000 0.963 247 D CA 1.725 55.697 54.000 -0.047 0.000 0.864 247 D CB -0.077 40.807 40.800 0.140 0.000 0.936 247 D HN 0.527 nan 8.370 nan 0.000 0.505 248 G N 0.026 108.608 108.800 -0.364 0.000 2.985 248 G HA2 0.057 4.018 3.960 0.001 0.000 0.209 248 G HA3 0.057 4.018 3.960 0.001 0.000 0.209 248 G C 0.593 175.143 174.900 -0.583 0.000 1.165 248 G CA -0.162 44.659 45.100 -0.464 0.000 0.776 248 G HN 0.084 nan 8.290 nan 0.000 0.541 249 V N 1.449 121.025 119.914 -0.563 0.000 2.521 249 V HA 0.327 4.447 4.120 0.001 0.000 0.286 249 V C 1.767 177.775 176.094 -0.143 0.000 1.034 249 V CA 0.172 62.244 62.300 -0.380 0.000 1.045 249 V CB 0.818 32.484 31.823 -0.261 0.000 0.974 249 V HN 0.367 nan 8.190 nan 0.000 0.480 250 A N 5.330 128.123 122.820 -0.045 0.000 1.863 250 A HA -0.164 4.157 4.320 0.001 0.000 0.218 250 A C 1.053 178.623 177.584 -0.023 0.000 1.233 250 A CA 1.872 53.902 52.037 -0.012 0.000 0.655 250 A CB -0.284 18.728 19.000 0.019 0.000 0.839 250 A HN 0.776 nan 8.150 nan 0.000 0.454 251 N N -2.094 116.595 118.700 -0.018 0.000 2.235 251 N HA 0.515 5.256 4.740 0.001 0.000 0.293 251 N C -1.941 173.556 175.510 -0.022 0.000 1.083 251 N CA -0.280 52.758 53.050 -0.021 0.000 0.801 251 N CB 2.457 40.935 38.487 -0.014 0.000 1.559 251 N HN 0.033 nan 8.380 nan 0.000 0.472 252 V N 1.973 121.866 119.914 -0.034 0.000 2.444 252 V HA 0.295 4.416 4.120 0.001 0.000 0.294 252 V C 0.893 176.942 176.094 -0.076 0.000 1.022 252 V CA -0.399 61.879 62.300 -0.037 0.000 0.850 252 V CB 2.062 33.864 31.823 -0.034 0.000 0.992 252 V HN 0.725 nan 8.190 nan 0.000 0.426 253 E N 2.242 122.386 120.200 -0.093 0.000 2.110 253 E HA 0.179 4.529 4.350 0.001 0.000 0.193 253 E C -0.180 176.104 176.600 -0.526 0.000 0.950 253 E CA 0.404 56.649 56.400 -0.259 0.000 0.840 253 E CB 0.422 30.024 29.700 -0.163 0.000 0.809 253 E HN 0.712 nan 8.360 nan 0.000 0.465 254 H N -0.559 118.520 119.070 0.016 0.000 2.759 254 H HA 0.401 4.957 4.556 0.001 0.000 0.354 254 H C -1.104 174.242 175.328 0.030 0.000 1.074 254 H CA -0.514 55.546 56.048 0.020 0.000 1.226 254 H CB 2.031 31.805 29.762 0.020 0.000 1.648 254 H HN 0.075 nan 8.280 nan 0.000 0.529 255 I N 3.905 124.552 120.570 0.129 0.000 2.466 255 I HA 0.232 4.403 4.170 0.001 0.000 0.289 255 I C -1.492 174.690 176.117 0.107 0.000 1.026 255 I CA -1.042 60.321 61.300 0.104 0.000 1.078 255 I CB 1.683 39.720 38.000 0.062 0.000 1.249 255 I HN 0.300 nan 8.210 nan 0.000 0.429 256 L N 8.248 129.542 121.223 0.117 0.000 2.296 256 L HA 0.519 4.860 4.340 0.001 0.000 0.286 256 L C -1.061 175.891 176.870 0.136 0.000 1.023 256 L CA -0.090 54.822 54.840 0.119 0.000 0.812 256 L CB 1.167 43.299 42.059 0.122 0.000 1.223 256 L HN 0.486 nan 8.230 nan 0.000 0.421 257 K N 6.496 126.983 120.400 0.145 0.000 2.339 257 K HA 0.556 4.877 4.320 0.001 0.000 0.264 257 K C -1.228 175.558 176.600 0.310 0.000 0.986 257 K CA -0.291 56.123 56.287 0.211 0.000 0.866 257 K CB 1.414 33.978 32.500 0.107 0.000 1.103 257 K HN 0.523 nan 8.250 nan 0.000 0.441 258 I N 1.825 122.551 120.570 0.261 0.000 2.362 258 I HA 0.306 4.477 4.170 0.001 0.000 0.289 258 I C 0.314 176.283 176.117 -0.246 0.000 0.994 258 I CA -0.615 60.697 61.300 0.021 0.000 1.158 258 I CB 2.028 39.992 38.000 -0.060 0.000 1.315 258 I HN 0.602 nan 8.210 nan 0.000 0.451 259 G N 5.316 113.703 108.800 -0.687 0.000 2.422 259 G HA2 0.463 4.424 3.960 0.001 0.000 0.317 259 G HA3 0.463 4.424 3.960 0.001 0.000 0.317 259 G C -1.179 173.362 174.900 -0.598 0.000 1.210 259 G CA -0.354 44.050 45.100 -1.161 0.000 0.930 259 G HN 0.381 nan 8.290 nan 0.000 0.468 260 Y N 2.062 122.203 120.300 -0.266 0.000 2.584 260 Y HA 0.178 4.728 4.550 0.001 0.000 0.351 260 Y C 0.473 176.273 175.900 -0.166 0.000 1.030 260 Y CA -0.457 57.538 58.100 -0.175 0.000 1.332 260 Y CB 1.271 39.646 38.460 -0.141 0.000 1.148 260 Y HN 0.352 nan 8.280 nan 0.000 0.528 261 L N 5.072 126.197 121.223 -0.163 0.000 2.302 261 L HA 0.328 4.669 4.340 0.001 0.000 0.285 261 L C 0.432 177.111 176.870 -0.318 0.000 1.090 261 L CA 0.220 54.829 54.840 -0.385 0.000 0.866 261 L CB -0.080 41.654 42.059 -0.542 0.000 1.244 261 L HN 0.555 nan 8.230 nan 0.000 0.435 262 N N 1.887 120.364 118.700 -0.371 0.000 2.395 262 N HA 0.038 4.778 4.740 0.001 0.000 0.175 262 N C -0.154 174.920 175.510 -0.727 0.000 1.029 262 N CA 0.363 53.038 53.050 -0.625 0.000 0.897 262 N CB 0.244 38.153 38.487 -0.964 0.000 0.991 262 N HN 0.610 nan 8.380 nan 0.000 0.441 263 D N -0.877 119.241 120.400 -0.471 0.000 2.615 263 D HA 0.281 4.922 4.640 0.001 0.000 0.267 263 D C -0.750 175.450 176.300 -0.167 0.000 1.236 263 D CA -0.507 53.322 54.000 -0.286 0.000 0.839 263 D CB 1.116 41.809 40.800 -0.178 0.000 1.380 263 D HN -0.116 nan 8.370 nan 0.000 0.433 264 R N 0.616 121.076 120.500 -0.067 0.000 3.322 264 R HA -0.131 4.210 4.340 0.001 0.000 0.253 264 R C 0.977 177.218 176.300 -0.098 0.000 0.987 264 R CA 0.365 56.440 56.100 -0.042 0.000 0.666 264 R CB -2.391 27.908 30.300 -0.001 0.000 1.072 264 R HN 0.243 nan 8.270 nan 0.000 0.447 265 V N 0.108 119.955 119.914 -0.112 0.000 2.261 265 V HA -0.248 3.872 4.120 0.001 0.000 0.246 265 V C 2.076 178.118 176.094 -0.087 0.000 1.047 265 V CA 2.367 64.586 62.300 -0.135 0.000 1.015 265 V CB -0.239 31.508 31.823 -0.126 0.000 0.642 265 V HN 0.320 nan 8.190 nan 0.000 0.446 266 D N -0.413 119.956 120.400 -0.052 0.000 2.097 266 D HA -0.191 4.450 4.640 0.001 0.000 0.195 266 D C 2.278 178.568 176.300 -0.016 0.000 0.989 266 D CA 1.490 55.472 54.000 -0.029 0.000 0.827 266 D CB -0.193 40.596 40.800 -0.018 0.000 0.966 266 D HN 0.563 nan 8.370 nan 0.000 0.456 267 E N -0.101 120.092 120.200 -0.012 0.000 2.153 267 E HA -0.153 4.197 4.350 0.001 0.000 0.194 267 E C 1.617 178.228 176.600 0.018 0.000 0.988 267 E CA 0.814 57.217 56.400 0.004 0.000 0.811 267 E CB 0.025 29.731 29.700 0.010 0.000 0.746 267 E HN 0.311 nan 8.360 nan 0.000 0.466 268 L N 0.191 121.411 121.223 -0.005 0.000 2.638 268 L HA 0.062 4.403 4.340 0.001 0.000 0.232 268 L C 2.138 179.045 176.870 0.063 0.000 1.099 268 L CA -0.374 54.491 54.840 0.042 0.000 0.883 268 L CB 0.059 42.113 42.059 -0.009 0.000 1.136 268 L HN 0.130 nan 8.230 nan 0.000 0.492 269 L N 0.948 122.166 121.223 -0.008 0.000 1.978 269 L HA -0.275 4.066 4.340 0.001 0.000 0.218 269 L C 2.478 179.403 176.870 0.092 0.000 1.075 269 L CA 2.054 56.904 54.840 0.016 0.000 0.767 269 L CB -0.528 41.522 42.059 -0.014 0.000 0.890 269 L HN 0.297 nan 8.230 nan 0.000 0.434 270 E N -0.884 119.360 120.200 0.073 0.000 2.070 270 E HA -0.330 4.021 4.350 0.001 0.000 0.197 270 E C 2.199 178.864 176.600 0.107 0.000 1.004 270 E CA 1.717 58.162 56.400 0.075 0.000 0.805 270 E CB -0.049 29.681 29.700 0.050 0.000 0.744 270 E HN 0.257 nan 8.360 nan 0.000 0.451 271 K N -0.027 120.458 120.400 0.142 0.000 2.025 271 K HA -0.097 4.224 4.320 0.001 0.000 0.207 271 K C 0.396 177.111 176.600 0.192 0.000 1.049 271 K CA 0.947 57.324 56.287 0.150 0.000 0.933 271 K CB -0.779 31.815 32.500 0.156 0.000 0.714 271 K HN 0.030 nan 8.250 nan 0.000 0.438 275 S N -1.034 114.665 115.700 -0.002 0.000 2.499 275 S HA 0.194 4.665 4.470 0.001 0.000 0.225 275 S C 0.688 175.193 174.600 -0.158 0.000 1.050 275 S CA -0.050 58.086 58.200 -0.108 0.000 0.928 275 S CB 0.462 63.540 63.200 -0.204 0.000 0.803 275 S HN 0.074 nan 8.310 nan 0.000 0.506 276 Y N 2.832 123.101 120.300 -0.052 0.000 2.320 276 Y HA 0.384 4.935 4.550 0.001 0.000 0.324 276 Y C 1.158 177.060 175.900 0.004 0.000 1.190 276 Y CA -0.718 57.365 58.100 -0.029 0.000 1.215 276 Y CB 0.755 39.196 38.460 -0.031 0.000 1.221 276 Y HN 0.043 nan 8.280 nan 0.000 0.486 277 D N 1.758 122.270 120.400 0.187 0.000 2.103 277 D HA -0.031 4.609 4.640 0.001 0.000 0.199 277 D C 0.096 176.469 176.300 0.121 0.000 0.978 277 D CA 1.630 55.706 54.000 0.128 0.000 0.829 277 D CB 0.357 41.225 40.800 0.114 0.000 0.981 277 D HN 0.337 nan 8.370 nan 0.000 0.464 278 I N 1.135 121.769 120.570 0.108 0.000 2.433 278 I HA 0.203 4.374 4.170 0.001 0.000 0.292 278 I C -0.611 175.479 176.117 -0.044 0.000 1.001 278 I CA -0.746 60.572 61.300 0.029 0.000 1.119 278 I CB 2.798 40.790 38.000 -0.013 0.000 1.289 278 I HN -0.367 nan 8.210 nan 0.000 0.438 279 V N 7.118 126.992 119.914 -0.067 0.000 2.409 279 V HA 0.395 4.516 4.120 0.001 0.000 0.291 279 V C -0.109 175.864 176.094 -0.203 0.000 1.020 279 V CA -0.526 61.702 62.300 -0.119 0.000 0.848 279 V CB 1.761 33.586 31.823 0.003 0.000 0.990 279 V HN 0.469 nan 8.190 nan 0.000 0.430 280 L N 5.757 126.779 121.223 -0.335 0.000 2.264 280 L HA 0.487 4.828 4.340 0.001 0.000 0.287 280 L C -0.408 176.332 176.870 -0.217 0.000 1.039 280 L CA -0.608 54.028 54.840 -0.340 0.000 0.829 280 L CB 1.538 43.230 42.059 -0.612 0.000 1.211 280 L HN 0.372 nan 8.230 nan 0.000 0.427 281 V N 4.398 124.223 119.914 -0.148 0.000 2.385 281 V HA 0.148 4.269 4.120 0.001 0.000 0.269 281 V C 0.562 176.602 176.094 -0.091 0.000 1.043 281 V CA -0.781 61.444 62.300 -0.126 0.000 0.906 281 V CB 0.643 32.401 31.823 -0.109 0.000 0.995 281 V HN 0.765 nan 8.190 nan 0.000 0.467 282 K N 2.157 122.494 120.400 -0.105 0.000 3.278 282 K HA -0.223 4.098 4.320 0.001 0.000 0.270 282 K C -0.049 176.544 176.600 -0.012 0.000 0.955 282 K CA 0.611 56.848 56.287 -0.084 0.000 0.723 282 K CB -0.565 31.888 32.500 -0.078 0.000 1.382 282 K HN 0.818 nan 8.250 nan 0.000 0.461 283 E N 1.331 121.561 120.200 0.050 0.000 2.176 283 E HA 0.178 4.529 4.350 0.001 0.000 0.267 283 E C -0.051 176.631 176.600 0.137 0.000 0.893 283 E CA -0.585 55.870 56.400 0.092 0.000 0.761 283 E CB 0.994 30.746 29.700 0.086 0.000 1.133 283 E HN 0.129 nan 8.360 nan 0.000 0.409 284 E N 2.201 122.449 120.200 0.081 0.000 2.569 284 E HA 0.162 4.513 4.350 0.001 0.000 0.205 284 E C -0.532 176.096 176.600 0.047 0.000 1.006 284 E CA -0.039 56.390 56.400 0.048 0.000 0.985 284 E CB 0.363 30.109 29.700 0.076 0.000 1.060 284 E HN 0.451 nan 8.360 nan 0.000 0.460 285 S N -0.789 114.957 115.700 0.076 0.000 2.634 285 S HA 0.525 4.996 4.470 0.001 0.000 0.296 285 S C 0.300 174.953 174.600 0.089 0.000 1.104 285 S CA -0.760 57.479 58.200 0.066 0.000 0.920 285 S CB 1.200 64.435 63.200 0.058 0.000 1.111 285 S HN 0.089 nan 8.310 nan 0.000 0.493 286 L N 1.297 122.548 121.223 0.048 0.000 2.741 286 L HA 0.296 4.637 4.340 0.001 0.000 0.237 286 L C 2.174 179.076 176.870 0.053 0.000 1.178 286 L CA 0.034 54.889 54.840 0.025 0.000 0.973 286 L CB -0.354 41.644 42.059 -0.100 0.000 1.255 286 L HN 0.955 nan 8.230 nan 0.000 0.498 287 E N -0.333 119.893 120.200 0.043 0.000 2.106 287 E HA -0.141 4.210 4.350 0.001 0.000 0.192 287 E C 1.888 178.501 176.600 0.022 0.000 0.984 287 E CA 1.107 57.532 56.400 0.042 0.000 0.806 287 E CB -0.175 29.544 29.700 0.032 0.000 0.750 287 E HN 0.244 nan 8.360 nan 0.000 0.458 288 V N 1.573 121.450 119.914 -0.062 0.000 2.255 288 V HA -0.263 3.857 4.120 0.001 0.000 0.247 288 V C 2.462 178.561 176.094 0.009 0.000 1.051 288 V CA 1.723 63.928 62.300 -0.157 0.000 1.018 288 V CB -0.331 31.225 31.823 -0.444 0.000 0.641 288 V HN 0.319 nan 8.190 nan 0.000 0.445 289 V N 0.686 120.624 119.914 0.040 0.000 2.343 289 V HA -0.267 3.854 4.120 0.001 0.000 0.247 289 V C 2.346 178.554 176.094 0.190 0.000 1.051 289 V CA 2.510 64.896 62.300 0.143 0.000 1.036 289 V CB -0.701 31.235 31.823 0.188 0.000 0.654 289 V HN 0.643 nan 8.190 nan 0.000 0.451 290 N N 0.931 119.743 118.700 0.187 0.000 2.094 290 N HA -0.161 4.580 4.740 0.001 0.000 0.191 290 N C 2.090 177.673 175.510 0.121 0.000 1.023 290 N CA 1.940 55.089 53.050 0.165 0.000 0.857 290 N CB -0.639 37.937 38.487 0.149 0.000 1.013 290 N HN 0.747 nan 8.380 nan 0.000 0.426 291 S N 0.459 116.237 115.700 0.130 0.000 2.383 291 S HA -0.020 4.450 4.470 0.001 0.000 0.227 291 S C 2.100 176.780 174.600 0.134 0.000 1.026 291 S CA 0.565 58.849 58.200 0.140 0.000 0.981 291 S CB -0.562 62.758 63.200 0.201 0.000 0.818 291 S HN 0.262 nan 8.310 nan 0.000 0.472 292 I N 1.639 122.305 120.570 0.161 0.000 2.163 292 I HA -0.136 4.035 4.170 0.001 0.000 0.240 292 I C 2.503 178.656 176.117 0.060 0.000 1.081 292 I CA 1.157 62.529 61.300 0.120 0.000 1.353 292 I CB -0.511 37.583 38.000 0.157 0.000 1.054 292 I HN 0.259 nan 8.210 nan 0.000 0.407 293 L N 0.210 121.470 121.223 0.062 0.000 2.051 293 L HA -0.301 4.040 4.340 0.001 0.000 0.214 293 L C 2.706 179.559 176.870 -0.029 0.000 1.076 293 L CA 1.595 56.437 54.840 0.004 0.000 0.758 293 L CB -0.703 41.359 42.059 0.005 0.000 0.890 293 L HN 0.332 nan 8.230 nan 0.000 0.433 294 Q N 0.628 120.431 119.800 0.005 0.000 2.084 294 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 294 Q C 2.106 178.095 176.000 -0.018 0.000 0.978 294 Q CA 1.714 57.515 55.803 -0.003 0.000 0.844 294 Q CB 0.001 28.755 28.738 0.027 0.000 0.898 294 Q HN 0.327 nan 8.270 nan 0.000 0.426 295 K N -1.019 119.376 120.400 -0.009 0.000 2.148 295 K HA -0.046 4.275 4.320 0.001 0.000 0.204 295 K C 1.995 178.568 176.600 -0.045 0.000 1.050 295 K CA 1.565 57.837 56.287 -0.026 0.000 0.942 295 K CB 0.012 32.495 32.500 -0.029 0.000 0.724 295 K HN 0.240 nan 8.250 nan 0.000 0.446 296 T N 1.465 115.988 114.554 -0.051 0.000 2.937 296 T HA 0.081 4.432 4.350 0.001 0.000 0.260 296 T C 1.197 175.835 174.700 -0.103 0.000 1.051 296 T CA 0.407 62.468 62.100 -0.066 0.000 1.141 296 T CB 0.107 68.945 68.868 -0.050 0.000 0.879 296 T HN -0.010 nan 8.240 nan 0.000 0.459 297 L N 0.000 121.125 121.223 -0.164 0.000 2.949 297 L HA 0.000 4.341 4.340 0.001 0.000 0.249 297 L CA 0.000 54.637 54.840 -0.338 0.000 0.813 297 L CB 0.000 41.707 42.059 -0.586 0.000 0.961 297 L HN 0.000 nan 8.230 nan 0.000 0.502