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 2qf6_1_C DATA FIRST_RESID 17 DATA SEQUENCE VETFAFQAEI AQLMSLIINT FYSNKEIFLR ELISNSSDAL DKIRYETLTD DATA SEQUENCE PSKLDSGKEL HINLIPNKQD RTLTIVDTGI GMTKADLINN LGTIAKSGTK DATA SEQUENCE AFMEALQAGA DISMIGQFGV GFYSAYLVAE KVTVITKHND DEQYAWESSA DATA SEQUENCE GGSFTVRTDT GEPMGRGTKV ILHLKEDQTE YLEERRIKEI VKKHSQFIGY DATA SEQUENCE PITLFVE 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 17 V HA 0.000 nan 4.120 nan 0.000 0.244 17 V C 0.000 176.032 176.094 -0.104 0.000 1.182 17 V CA 0.000 62.280 62.300 -0.033 0.000 1.235 17 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 18 E N 1.738 121.864 120.200 -0.123 0.000 2.313 18 E HA 0.665 5.015 4.350 0.001 0.000 0.272 18 E C -0.376 175.907 176.600 -0.529 0.000 1.038 18 E CA -0.316 55.881 56.400 -0.339 0.000 0.863 18 E CB 1.747 31.265 29.700 -0.304 0.000 1.060 18 E HN 0.605 nan 8.360 nan 0.000 0.402 19 T N 2.726 116.806 114.554 -0.790 0.000 2.824 19 T HA 0.507 4.857 4.350 0.001 0.000 0.282 19 T C -1.109 172.926 174.700 -1.107 0.000 0.993 19 T CA -0.537 61.107 62.100 -0.760 0.000 0.967 19 T CB 0.321 68.918 68.868 -0.453 0.000 0.960 19 T HN 0.225 nan 8.240 nan 0.000 0.441 20 F N 1.076 120.539 119.950 -0.812 0.000 2.577 20 F HA 0.717 5.244 4.527 0.000 0.000 0.318 20 F C 0.300 175.600 175.800 -0.834 0.000 1.065 20 F CA -1.329 56.160 58.000 -0.851 0.000 0.929 20 F CB 1.519 39.876 39.000 -1.072 0.000 1.237 20 F HN 0.581 nan 8.300 nan 0.000 0.468 21 A N 2.146 124.849 122.820 -0.194 0.000 2.289 21 A HA 0.624 4.944 4.320 0.001 0.000 0.298 21 A C -0.899 176.751 177.584 0.111 0.000 1.208 21 A CA -0.408 51.591 52.037 -0.064 0.000 0.845 21 A CB -0.129 18.877 19.000 0.010 0.000 1.125 21 A HN 0.542 nan 8.150 nan 0.000 0.517 22 F N 0.717 120.838 119.950 0.285 0.000 2.553 22 F HA 0.173 4.701 4.527 0.001 0.000 0.356 22 F C 1.241 177.144 175.800 0.172 0.000 1.142 22 F CA 0.821 59.018 58.000 0.328 0.000 1.322 22 F CB 0.605 39.764 39.000 0.265 0.000 1.126 22 F HN 0.623 nan 8.300 nan 0.000 0.599 23 Q N 2.450 122.472 119.800 0.370 0.000 2.255 23 Q HA 0.241 4.581 4.340 0.001 0.000 0.280 23 Q C 1.009 177.097 176.000 0.147 0.000 1.068 23 Q CA 0.605 56.526 55.803 0.196 0.000 0.911 23 Q CB 0.933 29.759 28.738 0.147 0.000 1.157 23 Q HN 0.755 nan 8.270 nan 0.000 0.380 24 A N 4.446 127.327 122.820 0.102 0.000 1.865 24 A HA -0.420 3.900 4.320 0.001 0.000 0.244 24 A C 1.644 179.236 177.584 0.012 0.000 1.984 24 A CA 2.473 54.544 52.037 0.056 0.000 0.785 24 A CB -1.014 18.006 19.000 0.032 0.000 0.849 24 A HN 0.889 nan 8.150 nan 0.000 0.501 25 E N -0.242 119.953 120.200 -0.008 0.000 2.068 25 E HA -0.227 4.123 4.350 0.001 0.000 0.207 25 E C 1.850 178.386 176.600 -0.107 0.000 1.032 25 E CA 1.698 58.067 56.400 -0.052 0.000 0.839 25 E CB -0.576 29.096 29.700 -0.047 0.000 0.758 25 E HN 0.743 nan 8.360 nan 0.000 0.457 26 I N 0.700 121.198 120.570 -0.120 0.000 2.113 26 I HA -0.378 3.792 4.170 0.001 0.000 0.242 26 I C 2.381 178.284 176.117 -0.357 0.000 1.064 26 I CA 1.472 62.594 61.300 -0.295 0.000 1.320 26 I CB -0.628 37.253 38.000 -0.198 0.000 1.028 26 I HN 0.128 nan 8.210 nan 0.000 0.406 27 A N 0.438 123.147 122.820 -0.185 0.000 1.917 27 A HA -0.287 4.034 4.320 0.001 0.000 0.219 27 A C 2.273 179.759 177.584 -0.164 0.000 1.182 27 A CA 2.000 53.938 52.037 -0.166 0.000 0.633 27 A CB -0.719 18.305 19.000 0.040 0.000 0.819 27 A HN 0.596 nan 8.150 nan 0.000 0.448 28 Q N -1.063 118.663 119.800 -0.123 0.000 1.993 28 Q HA -0.168 4.173 4.340 0.001 0.000 0.202 28 Q C 2.143 178.065 176.000 -0.131 0.000 0.984 28 Q CA 1.398 57.139 55.803 -0.104 0.000 0.837 28 Q CB -0.580 28.109 28.738 -0.083 0.000 0.902 28 Q HN 0.545 nan 8.270 nan 0.000 0.423 29 L N 0.781 121.908 121.223 -0.161 0.000 2.051 29 L HA -0.227 4.114 4.340 0.001 0.000 0.214 29 L C 2.216 178.998 176.870 -0.148 0.000 1.076 29 L CA 1.826 56.582 54.840 -0.139 0.000 0.758 29 L CB -0.452 41.508 42.059 -0.165 0.000 0.890 29 L HN 0.262 nan 8.230 nan 0.000 0.433 30 M N -0.934 118.511 119.600 -0.258 0.000 2.059 30 M HA -0.212 4.268 4.480 0.001 0.000 0.259 30 M C 2.359 178.549 176.300 -0.184 0.000 1.072 30 M CA 2.322 57.458 55.300 -0.273 0.000 1.117 30 M CB -0.562 31.756 32.600 -0.471 0.000 1.320 30 M HN 0.577 nan 8.290 nan 0.000 0.408 31 S N 0.511 116.118 115.700 -0.155 0.000 2.442 31 S HA -0.131 4.340 4.470 0.001 0.000 0.236 31 S C 1.792 176.365 174.600 -0.046 0.000 1.007 31 S CA 0.899 59.048 58.200 -0.086 0.000 0.965 31 S CB -0.908 62.254 63.200 -0.064 0.000 0.773 31 S HN 0.528 nan 8.310 nan 0.000 0.504 32 L N 0.996 122.187 121.223 -0.053 0.000 1.973 32 L HA 0.032 4.372 4.340 0.001 0.000 0.208 32 L C 2.491 179.357 176.870 -0.005 0.000 1.073 32 L CA 1.602 56.422 54.840 -0.033 0.000 0.746 32 L CB -0.414 41.614 42.059 -0.052 0.000 0.891 32 L HN 0.274 nan 8.230 nan 0.000 0.433 33 I N -0.083 120.490 120.570 0.006 0.000 2.194 33 I HA -0.351 3.819 4.170 0.001 0.000 0.246 33 I C 2.493 178.651 176.117 0.068 0.000 1.093 33 I CA 1.103 62.430 61.300 0.045 0.000 1.355 33 I CB -0.360 37.691 38.000 0.085 0.000 1.046 33 I HN 0.375 nan 8.210 nan 0.000 0.413 34 I N 1.090 121.695 120.570 0.058 0.000 2.394 34 I HA -0.215 3.955 4.170 0.001 0.000 0.251 34 I C 1.200 177.362 176.117 0.075 0.000 1.136 34 I CA 1.714 63.066 61.300 0.086 0.000 1.425 34 I CB -0.688 37.343 38.000 0.050 0.000 1.079 34 I HN 0.349 nan 8.210 nan 0.000 0.425 35 N N 0.048 118.780 118.700 0.055 0.000 2.275 35 N HA 0.079 4.820 4.740 0.001 0.000 0.236 35 N C -0.153 175.406 175.510 0.081 0.000 1.154 35 N CA 0.121 53.209 53.050 0.063 0.000 0.866 35 N CB 0.844 39.355 38.487 0.041 0.000 1.093 35 N HN 0.066 nan 8.380 nan 0.000 0.515 36 T N 0.909 115.517 114.554 0.090 0.000 2.797 36 T HA 0.263 4.613 4.350 0.001 0.000 0.279 36 T C -0.779 174.025 174.700 0.173 0.000 0.991 36 T CA -0.511 61.652 62.100 0.106 0.000 0.979 36 T CB 0.872 69.765 68.868 0.041 0.000 0.943 36 T HN 0.069 nan 8.240 nan 0.000 0.444 37 F N 6.779 126.787 119.950 0.096 0.000 2.434 37 F HA 0.490 5.017 4.527 0.001 0.000 0.358 37 F C -1.053 174.873 175.800 0.211 0.000 1.136 37 F CA -0.949 57.125 58.000 0.123 0.000 1.157 37 F CB -0.170 38.881 39.000 0.086 0.000 1.167 37 F HN 0.490 nan 8.300 nan 0.000 0.539 38 Y N 3.794 123.758 120.300 -0.560 0.000 2.621 38 Y HA 0.455 5.006 4.550 0.001 0.000 0.334 38 Y C 0.512 176.031 175.900 -0.635 0.000 1.074 38 Y CA -1.401 56.345 58.100 -0.589 0.000 1.149 38 Y CB 2.149 40.485 38.460 -0.207 0.000 1.302 38 Y HN 0.555 nan 8.280 nan 0.000 0.501 39 S N 0.324 115.374 115.700 -1.083 0.000 2.524 39 S HA 0.072 4.542 4.470 0.001 0.000 0.222 39 S C 0.826 175.050 174.600 -0.626 0.000 1.040 39 S CA -0.057 57.733 58.200 -0.683 0.000 0.915 39 S CB 0.038 62.965 63.200 -0.455 0.000 0.831 39 S HN 0.744 nan 8.310 nan 0.000 0.492 40 N N 1.446 119.438 118.700 -1.179 0.000 2.378 40 N HA 0.166 4.907 4.740 0.001 0.000 0.243 40 N C 0.960 176.396 175.510 -0.124 0.000 1.137 40 N CA -0.104 52.639 53.050 -0.512 0.000 0.862 40 N CB 0.031 38.298 38.487 -0.367 0.000 1.116 40 N HN 0.225 nan 8.380 nan 0.000 0.499 41 K N 0.842 121.223 120.400 -0.032 0.000 2.127 41 K HA -0.245 4.075 4.320 0.001 0.000 0.208 41 K C 1.535 178.283 176.600 0.246 0.000 1.047 41 K CA 1.792 58.195 56.287 0.192 0.000 0.927 41 K CB -0.062 32.546 32.500 0.180 0.000 0.716 41 K HN 0.529 nan 8.250 nan 0.000 0.450 42 E N 1.419 121.762 120.200 0.238 0.000 2.339 42 E HA -0.218 4.132 4.350 0.001 0.000 0.201 42 E C 1.554 178.085 176.600 -0.116 0.000 1.015 42 E CA 1.450 57.959 56.400 0.181 0.000 0.841 42 E CB -0.728 29.125 29.700 0.255 0.000 0.754 42 E HN 0.529 nan 8.360 nan 0.000 0.508 43 I N -0.598 119.915 120.570 -0.094 0.000 3.176 43 I HA -0.023 4.147 4.170 0.001 0.000 0.275 43 I C 1.983 177.964 176.117 -0.227 0.000 1.298 43 I CA 0.320 61.461 61.300 -0.265 0.000 1.445 43 I CB -0.956 36.948 38.000 -0.160 0.000 1.075 43 I HN 0.163 nan 8.210 nan 0.000 0.482 44 F N 0.511 120.361 119.950 -0.167 0.000 2.171 44 F HA -0.059 4.469 4.527 0.000 0.000 0.300 44 F C 2.008 177.703 175.800 -0.175 0.000 1.090 44 F CA 1.196 59.090 58.000 -0.176 0.000 1.293 44 F CB -1.089 37.778 39.000 -0.223 0.000 1.013 44 F HN 0.116 nan 8.300 nan 0.000 0.486 45 L N 0.519 120.729 121.223 -1.688 0.000 2.083 45 L HA -0.179 4.161 4.340 0.001 0.000 0.209 45 L C 2.993 179.581 176.870 -0.470 0.000 1.083 45 L CA 1.522 55.686 54.840 -1.125 0.000 0.752 45 L CB -0.458 40.974 42.059 -1.044 0.000 0.899 45 L HN 0.286 nan 8.230 nan 0.000 0.433 46 R N -0.380 119.888 120.500 -0.386 0.000 2.081 46 R HA -0.192 4.148 4.340 0.001 0.000 0.235 46 R C 2.062 178.279 176.300 -0.138 0.000 1.131 46 R CA 1.499 57.482 56.100 -0.195 0.000 0.960 46 R CB -0.061 30.130 30.300 -0.183 0.000 0.856 46 R HN 0.353 nan 8.270 nan 0.000 0.436 47 E N 0.885 120.995 120.200 -0.151 0.000 2.051 47 E HA -0.189 4.161 4.350 0.001 0.000 0.192 47 E C 2.123 178.686 176.600 -0.062 0.000 0.991 47 E CA 1.124 57.472 56.400 -0.086 0.000 0.799 47 E CB -0.307 29.352 29.700 -0.069 0.000 0.748 47 E HN 0.411 nan 8.360 nan 0.000 0.449 48 L N 0.380 121.558 121.223 -0.076 0.000 2.056 48 L HA -0.114 4.226 4.340 0.001 0.000 0.207 48 L C 2.605 179.449 176.870 -0.044 0.000 1.078 48 L CA 0.821 55.640 54.840 -0.035 0.000 0.749 48 L CB -0.387 41.659 42.059 -0.021 0.000 0.901 48 L HN 0.096 nan 8.230 nan 0.000 0.433 49 I N -0.752 119.777 120.570 -0.068 0.000 2.264 49 I HA -0.327 3.843 4.170 0.001 0.000 0.248 49 I C 2.858 178.965 176.117 -0.017 0.000 1.111 49 I CA 1.332 62.607 61.300 -0.042 0.000 1.382 49 I CB -0.218 37.757 38.000 -0.042 0.000 1.060 49 I HN 0.286 nan 8.210 nan 0.000 0.418 50 S N 1.297 116.985 115.700 -0.020 0.000 2.351 50 S HA -0.225 4.246 4.470 0.001 0.000 0.220 50 S C 1.868 176.463 174.600 -0.009 0.000 1.035 50 S CA 1.950 60.149 58.200 -0.002 0.000 1.031 50 S CB -0.282 62.910 63.200 -0.013 0.000 0.928 50 S HN 0.404 nan 8.310 nan 0.000 0.433 51 N N 1.507 120.193 118.700 -0.024 0.000 2.037 51 N HA -0.085 4.655 4.740 0.001 0.000 0.196 51 N C 2.011 177.491 175.510 -0.050 0.000 1.034 51 N CA 1.781 54.808 53.050 -0.038 0.000 0.861 51 N CB -1.129 37.334 38.487 -0.039 0.000 1.039 51 N HN 0.424 nan 8.380 nan 0.000 0.427 52 S N 0.129 115.796 115.700 -0.054 0.000 2.374 52 S HA -0.169 4.301 4.470 0.001 0.000 0.227 52 S C 2.111 176.650 174.600 -0.102 0.000 1.037 52 S CA 1.436 59.584 58.200 -0.086 0.000 1.024 52 S CB -0.501 62.649 63.200 -0.084 0.000 0.861 52 S HN 0.481 nan 8.310 nan 0.000 0.456 53 S N 1.419 117.104 115.700 -0.026 0.000 2.368 53 S HA -0.182 4.288 4.470 0.001 0.000 0.225 53 S C 1.518 176.142 174.600 0.040 0.000 1.030 53 S CA 1.525 59.761 58.200 0.060 0.000 0.999 53 S CB -0.559 62.744 63.200 0.171 0.000 0.844 53 S HN 0.413 nan 8.310 nan 0.000 0.459 54 D N 1.443 121.850 120.400 0.013 0.000 2.117 54 D HA -0.005 4.635 4.640 0.001 0.000 0.197 54 D C 2.252 178.533 176.300 -0.032 0.000 0.987 54 D CA 1.337 55.338 54.000 0.003 0.000 0.829 54 D CB -0.708 40.082 40.800 -0.017 0.000 0.961 54 D HN 0.525 nan 8.370 nan 0.000 0.460 55 A N 0.575 123.353 122.820 -0.069 0.000 1.972 55 A HA -0.104 4.216 4.320 0.001 0.000 0.219 55 A C 2.374 179.885 177.584 -0.121 0.000 1.169 55 A CA 0.814 52.800 52.037 -0.084 0.000 0.635 55 A CB -0.629 18.312 19.000 -0.099 0.000 0.810 55 A HN 0.194 nan 8.150 nan 0.000 0.446 56 L N -0.776 120.315 121.223 -0.220 0.000 2.072 56 L HA -0.128 4.212 4.340 0.001 0.000 0.205 56 L C 2.074 178.850 176.870 -0.156 0.000 1.079 56 L CA 1.114 55.722 54.840 -0.386 0.000 0.752 56 L CB -0.534 40.870 42.059 -1.091 0.000 0.906 56 L HN 0.308 nan 8.230 nan 0.000 0.436 57 D N 0.485 120.892 120.400 0.012 0.000 2.092 57 D HA -0.190 4.451 4.640 0.001 0.000 0.193 57 D C 2.100 178.466 176.300 0.109 0.000 0.994 57 D CA 1.314 55.405 54.000 0.151 0.000 0.828 57 D CB -0.042 40.832 40.800 0.123 0.000 0.963 57 D HN 0.289 nan 8.370 nan 0.000 0.450 58 K N 0.306 120.740 120.400 0.057 0.000 1.987 58 K HA -0.177 4.143 4.320 0.001 0.000 0.216 58 K C 2.197 178.862 176.600 0.109 0.000 1.051 58 K CA 0.766 57.106 56.287 0.089 0.000 0.942 58 K CB -0.421 32.108 32.500 0.048 0.000 0.722 58 K HN 0.020 nan 8.250 nan 0.000 0.444 59 I N 1.845 122.435 120.570 0.033 0.000 2.181 59 I HA -0.340 3.831 4.170 0.001 0.000 0.247 59 I C 2.394 178.533 176.117 0.037 0.000 1.081 59 I CA 1.588 62.891 61.300 0.005 0.000 1.340 59 I CB -0.332 37.637 38.000 -0.052 0.000 1.036 59 I HN 0.129 nan 8.210 nan 0.000 0.417 60 R N -1.011 119.533 120.500 0.072 0.000 2.070 60 R HA -0.265 4.075 4.340 0.001 0.000 0.233 60 R C 2.531 178.904 176.300 0.122 0.000 1.137 60 R CA 1.953 58.115 56.100 0.103 0.000 0.945 60 R CB -0.898 29.501 30.300 0.166 0.000 0.845 60 R HN 0.449 nan 8.270 nan 0.000 0.430 61 Y N 1.863 122.183 120.300 0.033 0.000 2.102 61 Y HA -0.277 4.274 4.550 0.001 0.000 0.280 61 Y C 1.724 177.633 175.900 0.016 0.000 1.178 61 Y CA 2.348 60.463 58.100 0.025 0.000 1.146 61 Y CB -0.233 38.241 38.460 0.023 0.000 0.968 61 Y HN 0.266 nan 8.280 nan 0.000 0.504 62 E N -1.125 119.075 120.200 0.000 0.000 2.265 62 E HA -0.184 4.166 4.350 0.001 0.000 0.196 62 E C 2.128 178.661 176.600 -0.111 0.000 0.996 62 E CA 1.564 57.905 56.400 -0.100 0.000 0.832 62 E CB -0.220 29.480 29.700 0.001 0.000 0.756 62 E HN 0.703 nan 8.360 nan 0.000 0.491 63 T N -0.811 113.705 114.554 -0.064 0.000 2.942 63 T HA -0.026 4.324 4.350 0.001 0.000 0.265 63 T C 1.994 176.652 174.700 -0.069 0.000 1.062 63 T CA 0.286 62.355 62.100 -0.050 0.000 1.139 63 T CB -0.288 68.571 68.868 -0.015 0.000 0.883 63 T HN 0.072 nan 8.240 nan 0.000 0.468 64 L N 1.964 123.128 121.223 -0.097 0.000 2.187 64 L HA -0.030 4.310 4.340 0.001 0.000 0.213 64 L C 2.692 179.490 176.870 -0.120 0.000 1.100 64 L CA 1.717 56.498 54.840 -0.099 0.000 0.765 64 L CB -0.988 41.002 42.059 -0.116 0.000 0.904 64 L HN 0.572 nan 8.230 nan 0.000 0.437 65 T N -5.044 109.410 114.554 -0.167 0.000 3.174 65 T HA 0.200 4.550 4.350 0.001 0.000 0.269 65 T C -0.164 174.481 174.700 -0.092 0.000 1.017 65 T CA -0.355 61.663 62.100 -0.135 0.000 0.899 65 T CB 0.177 68.934 68.868 -0.185 0.000 1.077 65 T HN 0.183 nan 8.240 nan 0.000 0.552 66 D N 0.229 120.584 120.400 -0.075 0.000 2.342 66 D HA 0.192 4.832 4.640 0.001 0.000 0.154 66 D C -2.776 173.499 176.300 -0.041 0.000 1.159 66 D CA -0.869 53.101 54.000 -0.051 0.000 1.206 66 D CB 1.021 41.793 40.800 -0.048 0.000 1.872 66 D HN -0.141 nan 8.370 nan 0.000 0.617 67 P HA -0.119 nan 4.420 nan 0.000 0.218 67 P C 1.510 178.799 177.300 -0.019 0.000 1.149 67 P CA 1.468 64.555 63.100 -0.021 0.000 0.817 67 P CB 0.209 31.899 31.700 -0.016 0.000 0.785 68 S N -0.153 115.536 115.700 -0.020 0.000 2.402 68 S HA -0.193 4.278 4.470 0.001 0.000 0.233 68 S C 1.786 176.372 174.600 -0.024 0.000 1.030 68 S CA 1.068 59.258 58.200 -0.018 0.000 1.003 68 S CB -1.066 62.124 63.200 -0.015 0.000 0.813 68 S HN 0.072 nan 8.310 nan 0.000 0.477 69 K N 1.021 121.403 120.400 -0.030 0.000 2.520 69 K HA 0.085 4.405 4.320 0.001 0.000 0.197 69 K C 1.229 177.803 176.600 -0.044 0.000 1.044 69 K CA 0.665 56.926 56.287 -0.043 0.000 0.938 69 K CB -0.436 32.036 32.500 -0.045 0.000 0.767 69 K HN 0.531 nan 8.250 nan 0.000 0.481 70 L N 0.298 121.503 121.223 -0.029 0.000 2.857 70 L HA 0.065 4.405 4.340 0.001 0.000 0.249 70 L C 0.508 177.368 176.870 -0.016 0.000 1.172 70 L CA -0.161 54.666 54.840 -0.022 0.000 0.980 70 L CB 0.288 42.342 42.059 -0.010 0.000 1.299 70 L HN -0.104 nan 8.230 nan 0.000 0.535 71 D N 0.094 120.483 120.400 -0.018 0.000 2.392 71 D HA -0.093 4.547 4.640 0.001 0.000 0.228 71 D C 1.757 178.049 176.300 -0.013 0.000 1.003 71 D CA 0.974 54.966 54.000 -0.013 0.000 0.917 71 D CB 0.250 41.043 40.800 -0.012 0.000 0.890 71 D HN 0.328 nan 8.370 nan 0.000 0.532 72 S N -0.820 114.867 115.700 -0.022 0.000 2.568 72 S HA 0.465 4.935 4.470 0.001 0.000 0.232 72 S C 0.841 175.430 174.600 -0.017 0.000 0.975 72 S CA -0.098 58.088 58.200 -0.023 0.000 0.949 72 S CB 0.970 64.147 63.200 -0.039 0.000 0.829 72 S HN 0.195 nan 8.310 nan 0.000 0.479 73 G N 1.065 109.860 108.800 -0.008 0.000 2.404 73 G HA2 0.123 4.083 3.960 0.001 0.000 0.230 73 G HA3 0.123 4.083 3.960 0.001 0.000 0.230 73 G C -0.326 174.581 174.900 0.011 0.000 1.516 73 G CA -0.903 44.201 45.100 0.006 0.000 1.026 73 G HN 0.111 nan 8.290 nan 0.000 0.660 74 K N 0.277 120.691 120.400 0.024 0.000 2.361 74 K HA 0.099 4.419 4.320 0.001 0.000 0.194 74 K C 0.802 177.434 176.600 0.053 0.000 1.032 74 K CA 0.060 56.365 56.287 0.029 0.000 1.048 74 K CB 0.898 33.412 32.500 0.024 0.000 0.842 74 K HN 0.534 nan 8.250 nan 0.000 0.526 75 E N 2.030 122.276 120.200 0.075 0.000 2.194 75 E HA 0.137 4.487 4.350 0.001 0.000 0.284 75 E C -1.004 175.707 176.600 0.186 0.000 1.035 75 E CA -0.237 56.243 56.400 0.133 0.000 0.836 75 E CB 0.529 30.317 29.700 0.147 0.000 1.070 75 E HN 0.099 nan 8.360 nan 0.000 0.401 76 L N 6.809 128.137 121.223 0.177 0.000 2.283 76 L HA 0.431 4.771 4.340 0.001 0.000 0.281 76 L C -0.363 176.626 176.870 0.199 0.000 1.033 76 L CA -0.545 54.352 54.840 0.094 0.000 0.848 76 L CB 0.139 42.252 42.059 0.090 0.000 1.226 76 L HN 0.667 nan 8.230 nan 0.000 0.429 77 H N 1.725 120.772 119.070 -0.037 0.000 2.932 77 H HA 0.703 5.259 4.556 0.000 0.000 0.307 77 H C -1.436 173.879 175.328 -0.022 0.000 1.391 77 H CA -1.005 55.056 56.048 0.022 0.000 1.130 77 H CB 1.375 31.176 29.762 0.065 0.000 1.836 77 H HN 0.268 nan 8.280 nan 0.000 0.522 78 I N 0.802 121.359 120.570 -0.022 0.000 2.530 78 I HA 0.361 4.531 4.170 0.001 0.000 0.297 78 I C -0.723 175.415 176.117 0.034 0.000 1.011 78 I CA -0.664 60.587 61.300 -0.082 0.000 1.107 78 I CB 2.019 40.012 38.000 -0.012 0.000 1.285 78 I HN 0.600 nan 8.210 nan 0.000 0.436 79 N N 5.601 124.279 118.700 -0.037 0.000 2.295 79 N HA 0.564 5.304 4.740 0.001 0.000 0.293 79 N C -1.484 174.012 175.510 -0.024 0.000 1.040 79 N CA -0.704 52.353 53.050 0.012 0.000 0.840 79 N CB 2.310 40.730 38.487 -0.113 0.000 1.468 79 N HN 0.319 nan 8.380 nan 0.000 0.478 80 L N 3.763 125.017 121.223 0.052 0.000 2.280 80 L HA 0.564 4.905 4.340 0.001 0.000 0.287 80 L C -0.653 176.256 176.870 0.064 0.000 1.023 80 L CA -0.530 54.337 54.840 0.046 0.000 0.819 80 L CB 1.041 43.144 42.059 0.073 0.000 1.212 80 L HN 0.453 nan 8.230 nan 0.000 0.420 81 I N 5.557 126.131 120.570 0.008 0.000 2.495 81 I HA 0.305 4.475 4.170 0.001 0.000 0.277 81 I C -2.275 173.865 176.117 0.038 0.000 1.045 81 I CA -1.706 59.606 61.300 0.021 0.000 1.135 81 I CB 1.840 39.781 38.000 -0.097 0.000 1.241 81 I HN 0.332 nan 8.210 nan 0.000 0.469 82 P HA 0.158 nan 4.420 nan 0.000 0.282 82 P C -0.974 176.358 177.300 0.053 0.000 1.249 82 P CA -0.429 62.710 63.100 0.066 0.000 0.806 82 P CB 1.452 33.203 31.700 0.085 0.000 0.984 83 N N 2.391 121.112 118.700 0.034 0.000 2.653 83 N HA 0.073 4.813 4.740 0.001 0.000 0.261 83 N C 0.640 176.165 175.510 0.025 0.000 1.216 83 N CA -0.281 52.785 53.050 0.028 0.000 0.784 83 N CB 0.938 39.431 38.487 0.010 0.000 1.327 83 N HN 0.186 nan 8.380 nan 0.000 0.539 84 K N 1.244 121.663 120.400 0.031 0.000 2.152 84 K HA -0.187 4.133 4.320 0.001 0.000 0.206 84 K C 1.128 177.743 176.600 0.026 0.000 1.048 84 K CA 1.545 57.849 56.287 0.029 0.000 0.933 84 K CB 0.335 32.852 32.500 0.028 0.000 0.721 84 K HN 0.449 nan 8.250 nan 0.000 0.447 85 Q N 0.927 120.742 119.800 0.025 0.000 2.050 85 Q HA -0.137 4.204 4.340 0.001 0.000 0.202 85 Q C 1.355 177.372 176.000 0.027 0.000 0.980 85 Q CA 1.593 57.411 55.803 0.025 0.000 0.840 85 Q CB -0.043 28.710 28.738 0.025 0.000 0.898 85 Q HN 0.314 nan 8.270 nan 0.000 0.424 86 D N -0.607 119.806 120.400 0.023 0.000 2.350 86 D HA 0.028 4.669 4.640 0.001 0.000 0.213 86 D C -0.137 176.176 176.300 0.022 0.000 1.031 86 D CA 0.046 54.061 54.000 0.026 0.000 0.861 86 D CB 0.173 40.979 40.800 0.009 0.000 0.926 86 D HN 0.152 nan 8.370 nan 0.000 0.520 87 R N 1.226 121.736 120.500 0.017 0.000 3.267 87 R HA -0.154 4.186 4.340 0.001 0.000 0.254 87 R C -1.092 175.202 176.300 -0.011 0.000 0.993 87 R CA 0.914 57.025 56.100 0.020 0.000 0.670 87 R CB -2.224 28.098 30.300 0.038 0.000 1.125 87 R HN 0.328 nan 8.270 nan 0.000 0.434 88 T N -1.482 113.048 114.554 -0.041 0.000 2.921 88 T HA 0.547 4.898 4.350 0.001 0.000 0.297 88 T C -0.571 174.096 174.700 -0.055 0.000 1.013 88 T CA -1.111 60.925 62.100 -0.107 0.000 0.990 88 T CB 2.003 70.730 68.868 -0.236 0.000 1.023 88 T HN 0.164 nan 8.240 nan 0.000 0.447 89 L N 2.892 124.089 121.223 -0.042 0.000 2.282 89 L HA 0.746 5.086 4.340 0.001 0.000 0.288 89 L C -0.492 176.369 176.870 -0.015 0.000 1.033 89 L CA 0.136 54.985 54.840 0.014 0.000 0.807 89 L CB 1.615 43.724 42.059 0.083 0.000 1.209 89 L HN 0.947 nan 8.230 nan 0.000 0.423 90 T N 6.299 120.845 114.554 -0.012 0.000 2.809 90 T HA 0.590 4.941 4.350 0.001 0.000 0.284 90 T C -0.521 174.163 174.700 -0.025 0.000 0.992 90 T CA -0.138 61.945 62.100 -0.029 0.000 0.957 90 T CB 0.813 69.647 68.868 -0.055 0.000 0.942 90 T HN 0.308 nan 8.240 nan 0.000 0.439 91 I N 3.488 124.049 120.570 -0.016 0.000 2.321 91 I HA 0.454 4.625 4.170 0.001 0.000 0.291 91 I C -0.189 175.896 176.117 -0.054 0.000 0.998 91 I CA -0.608 60.675 61.300 -0.028 0.000 1.227 91 I CB 1.299 39.290 38.000 -0.015 0.000 1.368 91 I HN 0.299 nan 8.210 nan 0.000 0.466 92 V N 5.697 125.558 119.914 -0.089 0.000 2.540 92 V HA 0.603 4.724 4.120 0.001 0.000 0.302 92 V C -0.719 175.274 176.094 -0.168 0.000 1.035 92 V CA -0.574 61.652 62.300 -0.123 0.000 0.873 92 V CB 1.980 33.709 31.823 -0.155 0.000 0.992 92 V HN 0.911 nan 8.190 nan 0.000 0.428 93 D N 1.213 121.508 120.400 -0.175 0.000 2.523 93 D HA 0.533 5.173 4.640 0.001 0.000 0.236 93 D C 0.089 176.248 176.300 -0.234 0.000 1.094 93 D CA -0.397 53.463 54.000 -0.234 0.000 0.942 93 D CB 2.009 42.694 40.800 -0.191 0.000 1.447 93 D HN 0.490 nan 8.370 nan 0.000 0.479 94 T N -2.050 112.339 114.554 -0.276 0.000 3.275 94 T HA 0.532 4.882 4.350 0.001 0.000 0.265 94 T C 0.899 175.497 174.700 -0.170 0.000 0.978 94 T CA -0.489 61.492 62.100 -0.199 0.000 0.923 94 T CB -0.240 68.520 68.868 -0.181 0.000 1.126 94 T HN 0.543 nan 8.240 nan 0.000 0.538 95 G N 1.304 109.999 108.800 -0.175 0.000 2.486 95 G HA2 0.392 4.353 3.960 0.001 0.000 0.272 95 G HA3 0.392 4.353 3.960 0.001 0.000 0.272 95 G C 0.876 175.710 174.900 -0.111 0.000 1.426 95 G CA -0.506 44.499 45.100 -0.158 0.000 1.058 95 G HN 0.296 nan 8.290 nan 0.000 0.531 96 I N 0.323 120.844 120.570 -0.082 0.000 2.454 96 I HA 0.152 4.322 4.170 0.001 0.000 0.254 96 I C 1.578 177.675 176.117 -0.034 0.000 1.156 96 I CA 1.870 63.130 61.300 -0.066 0.000 1.433 96 I CB -0.861 37.144 38.000 0.008 0.000 1.082 96 I HN 1.186 nan 8.210 nan 0.000 0.432 97 G N 0.299 109.101 108.800 0.003 0.000 2.782 97 G HA2 -0.228 3.732 3.960 0.001 0.000 0.228 97 G HA3 -0.228 3.732 3.960 0.001 0.000 0.228 97 G C -0.330 174.666 174.900 0.160 0.000 1.372 97 G CA -0.000 45.132 45.100 0.053 0.000 0.862 97 G HN 0.357 nan 8.290 nan 0.000 0.547 98 M N 0.713 120.387 119.600 0.124 0.000 2.457 98 M HA 0.483 4.963 4.480 0.001 0.000 0.300 98 M C 0.629 176.941 176.300 0.020 0.000 1.141 98 M CA -0.403 54.914 55.300 0.029 0.000 0.901 98 M CB 2.607 35.160 32.600 -0.078 0.000 1.687 98 M HN 1.078 nan 8.290 nan 0.000 0.449 99 T N -1.828 112.629 114.554 -0.162 0.000 2.882 99 T HA 0.258 4.609 4.350 0.001 0.000 0.287 99 T C 0.921 175.508 174.700 -0.190 0.000 1.014 99 T CA -0.627 61.393 62.100 -0.134 0.000 1.049 99 T CB 1.451 70.162 68.868 -0.262 0.000 1.001 99 T HN 0.860 nan 8.240 nan 0.000 0.525 100 K N 0.979 121.176 120.400 -0.338 0.000 2.127 100 K HA -0.201 4.119 4.320 0.001 0.000 0.208 100 K C 2.345 178.744 176.600 -0.334 0.000 1.047 100 K CA 1.567 57.464 56.287 -0.650 0.000 0.927 100 K CB -0.861 31.030 32.500 -1.014 0.000 0.716 100 K HN 0.761 nan 8.250 nan 0.000 0.450 101 A N 1.639 124.317 122.820 -0.237 0.000 1.858 101 A HA -0.213 4.107 4.320 0.001 0.000 0.216 101 A C 1.745 179.222 177.584 -0.178 0.000 1.190 101 A CA 2.071 53.999 52.037 -0.181 0.000 0.617 101 A CB -0.716 18.199 19.000 -0.141 0.000 0.827 101 A HN 0.421 nan 8.150 nan 0.000 0.443 102 D N -0.123 120.167 120.400 -0.184 0.000 2.117 102 D HA -0.139 4.501 4.640 0.001 0.000 0.197 102 D C 1.968 178.150 176.300 -0.198 0.000 0.987 102 D CA 0.939 54.833 54.000 -0.177 0.000 0.829 102 D CB -0.485 40.206 40.800 -0.181 0.000 0.961 102 D HN 0.393 nan 8.370 nan 0.000 0.460 103 L N 0.610 121.711 121.223 -0.203 0.000 1.970 103 L HA -0.204 4.136 4.340 0.001 0.000 0.212 103 L C 2.466 179.205 176.870 -0.218 0.000 1.071 103 L CA 1.300 56.006 54.840 -0.223 0.000 0.751 103 L CB -0.286 41.691 42.059 -0.135 0.000 0.889 103 L HN 0.014 nan 8.230 nan 0.000 0.432 104 I N -0.412 120.071 120.570 -0.145 0.000 2.142 104 I HA -0.368 3.802 4.170 0.001 0.000 0.240 104 I C 2.371 178.404 176.117 -0.139 0.000 1.078 104 I CA 1.836 63.070 61.300 -0.110 0.000 1.343 104 I CB -0.575 37.273 38.000 -0.253 0.000 1.046 104 I HN 0.458 nan 8.210 nan 0.000 0.405 105 N N 0.897 119.507 118.700 -0.150 0.000 2.028 105 N HA -0.213 4.527 4.740 0.001 0.000 0.194 105 N C 1.671 177.120 175.510 -0.102 0.000 1.050 105 N CA 1.436 54.422 53.050 -0.108 0.000 0.848 105 N CB -0.039 38.387 38.487 -0.103 0.000 1.038 105 N HN 0.269 nan 8.380 nan 0.000 0.423 106 N N 0.615 119.227 118.700 -0.146 0.000 2.182 106 N HA -0.164 4.577 4.740 0.001 0.000 0.192 106 N C 0.754 176.166 175.510 -0.163 0.000 1.007 106 N CA 1.007 53.961 53.050 -0.159 0.000 0.873 106 N CB -0.207 38.147 38.487 -0.222 0.000 0.998 106 N HN 0.264 nan 8.380 nan 0.000 0.436 107 L N -1.230 119.854 121.223 -0.232 0.000 2.872 107 L HA 0.343 4.683 4.340 0.001 0.000 0.245 107 L C 1.553 178.489 176.870 0.109 0.000 1.211 107 L CA 0.103 54.852 54.840 -0.151 0.000 1.013 107 L CB 0.524 42.226 42.059 -0.594 0.000 1.326 107 L HN 0.052 nan 8.230 nan 0.000 0.525 108 G N -2.673 106.181 108.800 0.091 0.000 3.531 108 G HA2 0.076 4.037 3.960 0.001 0.000 0.212 108 G HA3 0.076 4.037 3.960 0.001 0.000 0.212 108 G C 0.633 175.611 174.900 0.131 0.000 1.146 108 G CA 0.753 45.977 45.100 0.206 0.000 0.916 108 G HN 0.186 nan 8.290 nan 0.000 0.637 109 T N -0.218 114.377 114.554 0.067 0.000 2.435 109 T HA 0.356 4.706 4.350 0.001 0.000 0.177 109 T C 0.484 175.210 174.700 0.044 0.000 0.716 109 T CA -0.299 61.825 62.100 0.040 0.000 1.523 109 T CB -0.183 68.686 68.868 0.002 0.000 2.878 109 T HN -0.062 nan 8.240 nan 0.000 0.405 110 I N 2.385 122.970 120.570 0.026 0.000 2.943 110 I HA 0.259 4.430 4.170 0.001 0.000 0.296 110 I C 0.833 176.989 176.117 0.065 0.000 1.220 110 I CA 1.362 62.683 61.300 0.034 0.000 1.409 110 I CB -0.153 37.858 38.000 0.018 0.000 1.374 110 I HN 0.828 nan 8.210 nan 0.000 0.545 111 A N 6.279 129.133 122.820 0.057 0.000 3.561 111 A HA -0.117 4.203 4.320 0.001 0.000 0.203 111 A C 1.823 179.408 177.584 0.001 0.000 1.306 111 A CA 0.283 52.344 52.037 0.039 0.000 1.194 111 A CB -0.900 18.133 19.000 0.055 0.000 0.807 111 A HN 0.517 nan 8.150 nan 0.000 0.394 112 K N 1.565 121.977 120.400 0.021 0.000 2.127 112 K HA -0.133 4.188 4.320 0.001 0.000 0.208 112 K C 1.904 178.506 176.600 0.003 0.000 1.047 112 K CA 2.350 58.644 56.287 0.012 0.000 0.927 112 K CB -0.355 32.162 32.500 0.028 0.000 0.716 112 K HN 0.616 nan 8.250 nan 0.000 0.450 113 S N -0.931 114.779 115.700 0.017 0.000 2.288 113 S HA 0.032 4.503 4.470 0.001 0.000 0.198 113 S C 1.963 176.578 174.600 0.026 0.000 1.021 113 S CA 0.823 59.036 58.200 0.022 0.000 0.973 113 S CB -1.016 62.206 63.200 0.037 0.000 0.946 113 S HN 0.494 nan 8.310 nan 0.000 0.470 114 G N 1.591 110.429 108.800 0.064 0.000 2.649 114 G HA2 -0.327 3.634 3.960 0.001 0.000 0.220 114 G HA3 -0.327 3.634 3.960 0.001 0.000 0.220 114 G C 1.467 176.390 174.900 0.037 0.000 1.189 114 G CA 2.053 47.218 45.100 0.109 0.000 0.777 114 G HN 0.492 nan 8.290 nan 0.000 0.602 115 T N 0.243 114.801 114.554 0.006 0.000 2.597 115 T HA -0.204 4.146 4.350 0.001 0.000 0.267 115 T C 2.241 176.907 174.700 -0.057 0.000 1.053 115 T CA 1.972 64.046 62.100 -0.042 0.000 1.165 115 T CB -0.260 68.523 68.868 -0.142 0.000 0.863 115 T HN 0.477 nan 8.240 nan 0.000 0.427 116 K N 0.680 121.037 120.400 -0.073 0.000 2.009 116 K HA -0.088 4.233 4.320 0.001 0.000 0.210 116 K C 2.533 179.043 176.600 -0.149 0.000 1.049 116 K CA 1.350 57.580 56.287 -0.095 0.000 0.929 116 K CB -0.425 32.037 32.500 -0.064 0.000 0.714 116 K HN 0.277 nan 8.250 nan 0.000 0.440 117 A N 1.001 123.731 122.820 -0.150 0.000 1.884 117 A HA -0.233 4.087 4.320 0.001 0.000 0.219 117 A C 2.059 179.289 177.584 -0.590 0.000 1.197 117 A CA 1.851 53.739 52.037 -0.249 0.000 0.637 117 A CB -1.040 17.891 19.000 -0.115 0.000 0.827 117 A HN 0.570 nan 8.150 nan 0.000 0.450 118 F N 0.166 119.543 119.950 -0.954 0.000 2.134 118 F HA -0.148 4.379 4.527 0.001 0.000 0.299 118 F C 2.299 177.805 175.800 -0.491 0.000 1.097 118 F CA 1.902 59.242 58.000 -1.099 0.000 1.264 118 F CB -0.353 38.284 39.000 -0.606 0.000 1.001 118 F HN 0.168 nan 8.300 nan 0.000 0.479 119 M N -0.170 119.163 119.600 -0.446 0.000 2.159 119 M HA -0.194 4.287 4.480 0.001 0.000 0.263 119 M C 2.002 178.086 176.300 -0.361 0.000 1.063 119 M CA 1.778 56.825 55.300 -0.422 0.000 1.110 119 M CB -0.548 31.913 32.600 -0.231 0.000 1.374 119 M HN 0.188 nan 8.290 nan 0.000 0.411 120 E N 0.495 120.517 120.200 -0.295 0.000 2.106 120 E HA -0.123 4.227 4.350 0.001 0.000 0.192 120 E C 2.057 178.525 176.600 -0.219 0.000 0.984 120 E CA 1.168 57.444 56.400 -0.208 0.000 0.806 120 E CB -0.150 29.459 29.700 -0.150 0.000 0.750 120 E HN 0.499 nan 8.360 nan 0.000 0.458 121 A N 1.117 123.754 122.820 -0.305 0.000 2.067 121 A HA -0.105 4.216 4.320 0.001 0.000 0.219 121 A C 2.120 179.563 177.584 -0.235 0.000 1.158 121 A CA 0.769 52.689 52.037 -0.196 0.000 0.661 121 A CB -0.402 18.530 19.000 -0.113 0.000 0.801 121 A HN 0.113 nan 8.150 nan 0.000 0.452 122 L N -0.610 120.364 121.223 -0.416 0.000 2.044 122 L HA -0.243 4.097 4.340 0.001 0.000 0.205 122 L C 2.983 179.728 176.870 -0.207 0.000 1.075 122 L CA 1.815 56.431 54.840 -0.373 0.000 0.747 122 L CB -0.730 41.032 42.059 -0.495 0.000 0.903 122 L HN 0.702 nan 8.230 nan 0.000 0.435 123 Q N 0.786 120.475 119.800 -0.185 0.000 2.170 123 Q HA -0.141 4.199 4.340 0.001 0.000 0.203 123 Q C 1.878 177.828 176.000 -0.083 0.000 0.976 123 Q CA 1.816 57.549 55.803 -0.117 0.000 0.858 123 Q CB -0.448 28.227 28.738 -0.105 0.000 0.907 123 Q HN 0.339 nan 8.270 nan 0.000 0.433 124 A N -0.464 122.305 122.820 -0.085 0.000 2.235 124 A HA 0.488 4.809 4.320 0.001 0.000 0.208 124 A C 1.439 179.005 177.584 -0.030 0.000 1.172 124 A CA 0.812 52.821 52.037 -0.047 0.000 0.786 124 A CB -0.446 18.533 19.000 -0.034 0.000 0.804 124 A HN 0.731 nan 8.150 nan 0.000 0.479 125 G N -1.305 107.468 108.800 -0.045 0.000 2.483 125 G HA2 0.301 4.262 3.960 0.001 0.000 0.196 125 G HA3 0.301 4.262 3.960 0.001 0.000 0.196 125 G C 0.696 175.583 174.900 -0.020 0.000 2.335 125 G CA 0.100 45.187 45.100 -0.021 0.000 1.576 125 G HN 1.673 nan 8.290 nan 0.000 0.499 126 A N 1.684 124.509 122.820 0.007 0.000 2.627 126 A HA 0.338 4.658 4.320 0.001 0.000 0.227 126 A C 0.591 178.177 177.584 0.003 0.000 1.068 126 A CA 1.759 53.822 52.037 0.043 0.000 0.825 126 A CB -0.347 18.724 19.000 0.119 0.000 0.938 126 A HN 1.527 nan 8.150 nan 0.000 0.488 127 D N 0.617 121.052 120.400 0.058 0.000 2.326 127 D HA 0.383 5.024 4.640 0.001 0.000 0.251 127 D C 1.137 177.464 176.300 0.045 0.000 1.023 127 D CA -0.637 53.371 54.000 0.013 0.000 0.966 127 D CB 0.591 41.443 40.800 0.087 0.000 1.156 127 D HN 0.384 nan 8.370 nan 0.000 0.494 128 I N 0.559 121.021 120.570 -0.180 0.000 2.290 128 I HA -0.349 3.821 4.170 0.001 0.000 0.253 128 I C 2.274 178.435 176.117 0.073 0.000 1.112 128 I CA 1.896 63.147 61.300 -0.081 0.000 1.377 128 I CB -0.600 36.987 38.000 -0.687 0.000 1.060 128 I HN 0.464 nan 8.210 nan 0.000 0.428 129 S N 0.446 116.201 115.700 0.091 0.000 2.584 129 S HA -0.055 4.415 4.470 0.001 0.000 0.240 129 S C 1.626 176.286 174.600 0.099 0.000 0.975 129 S CA 0.711 58.993 58.200 0.136 0.000 0.949 129 S CB -0.353 62.963 63.200 0.194 0.000 0.761 129 S HN 0.501 nan 8.310 nan 0.000 0.536 130 M N 0.186 119.886 119.600 0.167 0.000 2.371 130 M HA 0.386 4.867 4.480 0.001 0.000 0.246 130 M C 1.690 178.025 176.300 0.058 0.000 1.103 130 M CA -0.032 55.355 55.300 0.146 0.000 1.010 130 M CB -0.180 32.570 32.600 0.250 0.000 1.457 130 M HN 0.308 nan 8.290 nan 0.000 0.486 131 I N 1.043 121.508 120.570 -0.175 0.000 2.181 131 I HA -0.303 3.867 4.170 0.001 0.000 0.247 131 I C 2.118 178.034 176.117 -0.335 0.000 1.081 131 I CA 1.839 62.637 61.300 -0.837 0.000 1.340 131 I CB -0.129 37.397 38.000 -0.789 0.000 1.036 131 I HN 0.402 nan 8.210 nan 0.000 0.417 132 G N -0.566 108.127 108.800 -0.179 0.000 2.470 132 G HA2 -0.261 3.700 3.960 0.001 0.000 0.220 132 G HA3 -0.261 3.700 3.960 0.001 0.000 0.220 132 G C 1.422 176.241 174.900 -0.135 0.000 1.121 132 G CA 0.499 45.529 45.100 -0.117 0.000 0.766 132 G HN 0.545 nan 8.290 nan 0.000 0.553 133 Q N -0.869 118.798 119.800 -0.221 0.000 2.364 133 Q HA 0.043 4.384 4.340 0.001 0.000 0.207 133 Q C 0.712 176.405 176.000 -0.512 0.000 0.970 133 Q CA 0.487 56.060 55.803 -0.384 0.000 0.888 133 Q CB -0.007 28.416 28.738 -0.525 0.000 0.951 133 Q HN 0.596 nan 8.270 nan 0.000 0.469 134 F N -0.473 119.446 119.950 -0.051 0.000 2.730 134 F HA 0.319 4.846 4.527 0.000 0.000 0.295 134 F C 1.212 176.996 175.800 -0.025 0.000 1.143 134 F CA -0.122 57.868 58.000 -0.016 0.000 1.367 134 F CB 0.428 39.444 39.000 0.026 0.000 0.970 134 F HN -0.003 nan 8.300 nan 0.000 0.514 135 G N 1.064 109.894 108.800 0.050 0.000 2.296 135 G HA2 -0.278 3.682 3.960 0.001 0.000 0.282 135 G HA3 -0.278 3.682 3.960 0.001 0.000 0.282 135 G C 0.557 175.499 174.900 0.070 0.000 1.014 135 G CA 0.871 45.993 45.100 0.037 0.000 0.812 135 G HN 0.803 nan 8.290 nan 0.000 0.508 136 V N -3.848 116.118 119.914 0.087 0.000 3.070 136 V HA 0.680 4.800 4.120 0.001 0.000 0.355 136 V C 1.782 177.962 176.094 0.144 0.000 1.400 136 V CA 0.827 63.236 62.300 0.183 0.000 1.170 136 V CB 0.002 31.980 31.823 0.259 0.000 1.169 136 V HN 0.761 nan 8.190 nan 0.000 0.554 137 G N 1.069 109.884 108.800 0.024 0.000 2.469 137 G HA2 -0.333 3.628 3.960 0.001 0.000 0.220 137 G HA3 -0.333 3.628 3.960 0.001 0.000 0.220 137 G C 1.116 176.023 174.900 0.013 0.000 1.136 137 G CA 1.487 46.574 45.100 -0.021 0.000 0.759 137 G HN 0.669 nan 8.290 nan 0.000 0.562 138 F N 1.162 121.018 119.950 -0.157 0.000 2.082 138 F HA -0.304 4.224 4.527 0.001 0.000 0.298 138 F C 2.378 178.046 175.800 -0.221 0.000 1.091 138 F CA 1.885 59.725 58.000 -0.267 0.000 1.230 138 F CB -0.500 38.202 39.000 -0.497 0.000 0.983 138 F HN 0.246 nan 8.300 nan 0.000 0.485 139 Y N 0.751 121.049 120.300 -0.002 0.000 2.465 139 Y HA -0.201 4.349 4.550 0.001 0.000 0.289 139 Y C 2.864 178.738 175.900 -0.045 0.000 1.150 139 Y CA 1.172 59.256 58.100 -0.028 0.000 1.293 139 Y CB -1.356 37.149 38.460 0.076 0.000 0.977 139 Y HN 0.290 nan 8.280 nan 0.000 0.556 140 S N -0.382 115.324 115.700 0.011 0.000 2.469 140 S HA -0.162 4.308 4.470 0.001 0.000 0.238 140 S C 2.202 176.775 174.600 -0.045 0.000 0.998 140 S CA 0.571 58.784 58.200 0.021 0.000 0.957 140 S CB -0.566 62.648 63.200 0.023 0.000 0.764 140 S HN 0.386 nan 8.310 nan 0.000 0.514 141 A N 0.721 123.408 122.820 -0.223 0.000 1.978 141 A HA -0.001 4.319 4.320 0.001 0.000 0.220 141 A C 1.702 179.008 177.584 -0.464 0.000 1.170 141 A CA 1.142 52.935 52.037 -0.406 0.000 0.636 141 A CB -1.107 17.507 19.000 -0.643 0.000 0.810 141 A HN 0.654 nan 8.150 nan 0.000 0.448 142 Y N -0.035 120.153 120.300 -0.186 0.000 2.632 142 Y HA 0.058 4.609 4.550 0.000 0.000 0.301 142 Y C 1.785 177.634 175.900 -0.085 0.000 1.172 142 Y CA 0.398 58.437 58.100 -0.102 0.000 1.328 142 Y CB -0.407 38.036 38.460 -0.029 0.000 1.016 142 Y HN 0.235 nan 8.280 nan 0.000 0.529 143 L N -0.919 120.285 121.223 -0.033 0.000 2.131 143 L HA -0.099 4.242 4.340 0.001 0.000 0.206 143 L C 1.869 178.687 176.870 -0.087 0.000 1.087 143 L CA 1.124 55.959 54.840 -0.008 0.000 0.767 143 L CB -0.230 41.843 42.059 0.024 0.000 0.917 143 L HN 0.251 nan 8.230 nan 0.000 0.441 144 V N -4.777 114.958 119.914 -0.299 0.000 3.477 144 V HA 0.557 4.677 4.120 0.001 0.000 0.297 144 V C 0.405 176.341 176.094 -0.263 0.000 1.433 144 V CA -0.100 62.008 62.300 -0.319 0.000 1.052 144 V CB 0.069 31.480 31.823 -0.686 0.000 0.895 144 V HN 0.112 nan 8.190 nan 0.000 0.438 145 A N 0.916 123.587 122.820 -0.248 0.000 2.386 145 A HA 0.753 5.074 4.320 0.001 0.000 0.311 145 A C 0.610 178.175 177.584 -0.032 0.000 1.068 145 A CA 0.042 51.974 52.037 -0.174 0.000 0.743 145 A CB 1.563 20.384 19.000 -0.299 0.000 1.258 145 A HN 0.472 nan 8.150 nan 0.000 0.429 146 E N 0.977 121.206 120.200 0.049 0.000 2.340 146 E HA 0.158 4.509 4.350 0.001 0.000 0.194 146 E C 0.408 177.118 176.600 0.183 0.000 0.996 146 E CA 0.426 56.902 56.400 0.128 0.000 0.869 146 E CB 0.288 30.042 29.700 0.090 0.000 0.835 146 E HN 0.443 nan 8.360 nan 0.000 0.493 147 K N 0.883 121.359 120.400 0.127 0.000 2.525 147 K HA 0.379 4.700 4.320 0.001 0.000 0.254 147 K C -1.920 174.768 176.600 0.147 0.000 0.934 147 K CA -0.670 55.702 56.287 0.142 0.000 0.802 147 K CB 2.613 35.082 32.500 -0.051 0.000 1.295 147 K HN -0.045 nan 8.250 nan 0.000 0.433 148 V N 2.608 122.636 119.914 0.191 0.000 2.540 148 V HA 0.445 4.566 4.120 0.001 0.000 0.302 148 V C -0.564 175.794 176.094 0.439 0.000 1.035 148 V CA -0.648 61.787 62.300 0.226 0.000 0.873 148 V CB 1.862 33.695 31.823 0.017 0.000 0.992 148 V HN 0.841 nan 8.190 nan 0.000 0.428 149 T N 4.132 118.939 114.554 0.423 0.000 2.807 149 T HA 0.619 4.969 4.350 0.001 0.000 0.279 149 T C -0.533 174.407 174.700 0.400 0.000 0.993 149 T CA -0.357 61.993 62.100 0.418 0.000 0.970 149 T CB 1.666 70.754 68.868 0.367 0.000 0.950 149 T HN 0.363 nan 8.240 nan 0.000 0.441 150 V N 5.143 125.348 119.914 0.484 0.000 2.448 150 V HA 0.498 4.618 4.120 0.001 0.000 0.295 150 V C -0.548 175.689 176.094 0.238 0.000 1.025 150 V CA -0.903 61.581 62.300 0.307 0.000 0.859 150 V CB 1.516 33.450 31.823 0.186 0.000 0.988 150 V HN 0.717 nan 8.190 nan 0.000 0.431 151 I N 3.784 124.441 120.570 0.145 0.000 2.404 151 I HA 0.630 4.801 4.170 0.001 0.000 0.293 151 I C 0.126 176.290 176.117 0.079 0.000 0.992 151 I CA 0.064 61.436 61.300 0.120 0.000 1.149 151 I CB 1.704 39.753 38.000 0.082 0.000 1.315 151 I HN 0.672 nan 8.210 nan 0.000 0.446 152 T N 5.185 119.800 114.554 0.102 0.000 2.894 152 T HA 0.574 4.924 4.350 0.001 0.000 0.309 152 T C -1.277 173.489 174.700 0.109 0.000 1.208 152 T CA -0.625 61.521 62.100 0.077 0.000 1.016 152 T CB 1.741 70.642 68.868 0.055 0.000 1.192 152 T HN 0.543 nan 8.240 nan 0.000 0.491 153 K N 2.513 122.960 120.400 0.079 0.000 2.637 153 K HA 0.466 4.786 4.320 0.001 0.000 0.248 153 K C -1.572 175.084 176.600 0.093 0.000 0.971 153 K CA -0.605 55.732 56.287 0.084 0.000 0.858 153 K CB 0.719 33.233 32.500 0.023 0.000 1.170 153 K HN 0.763 nan 8.250 nan 0.000 0.443 154 H N 2.805 121.904 119.070 0.048 0.000 2.472 154 H HA 0.379 4.935 4.556 0.000 0.000 0.335 154 H C 0.797 176.139 175.328 0.024 0.000 1.136 154 H CA -0.137 55.927 56.048 0.027 0.000 1.264 154 H CB 1.192 30.974 29.762 0.034 0.000 1.486 154 H HN 0.666 nan 8.280 nan 0.000 0.517 155 N N 2.275 120.725 118.700 -0.416 0.000 2.133 155 N HA -0.201 4.539 4.740 0.001 0.000 0.193 155 N C 0.566 176.090 175.510 0.023 0.000 1.012 155 N CA 1.749 54.689 53.050 -0.183 0.000 0.871 155 N CB 0.059 38.396 38.487 -0.250 0.000 1.011 155 N HN 0.691 nan 8.380 nan 0.000 0.435 156 D N -0.022 120.517 120.400 0.231 0.000 2.214 156 D HA -0.024 4.616 4.640 0.001 0.000 0.217 156 D C 0.720 177.119 176.300 0.165 0.000 0.973 156 D CA 0.502 54.624 54.000 0.203 0.000 0.880 156 D CB -0.402 40.539 40.800 0.235 0.000 1.031 156 D HN 0.167 nan 8.370 nan 0.000 0.468 157 D N 0.607 121.139 120.400 0.220 0.000 2.356 157 D HA 0.119 4.760 4.640 0.001 0.000 0.258 157 D C 0.336 176.732 176.300 0.160 0.000 1.279 157 D CA 0.149 54.278 54.000 0.214 0.000 1.016 157 D CB 1.066 42.044 40.800 0.296 0.000 1.107 157 D HN -0.070 nan 8.370 nan 0.000 0.544 158 E N -0.620 119.657 120.200 0.128 0.000 2.601 158 E HA 0.209 4.559 4.350 0.001 0.000 0.250 158 E C -0.529 175.935 176.600 -0.227 0.000 1.099 158 E CA -0.593 55.731 56.400 -0.126 0.000 0.968 158 E CB 0.776 30.293 29.700 -0.306 0.000 1.290 158 E HN 0.203 nan 8.360 nan 0.000 0.505 159 Q N 0.992 120.609 119.800 -0.305 0.000 2.314 159 Q HA 0.204 4.544 4.340 0.001 0.000 0.257 159 Q C -1.640 174.170 176.000 -0.317 0.000 0.975 159 Q CA -0.078 55.614 55.803 -0.184 0.000 0.933 159 Q CB 0.325 29.007 28.738 -0.094 0.000 1.195 159 Q HN 0.346 nan 8.270 nan 0.000 0.426 160 Y N 0.968 121.309 120.300 0.068 0.000 2.567 160 Y HA 0.706 5.256 4.550 0.000 0.000 0.333 160 Y C -0.143 175.828 175.900 0.118 0.000 1.106 160 Y CA -1.099 57.056 58.100 0.093 0.000 1.157 160 Y CB 2.009 40.532 38.460 0.105 0.000 1.277 160 Y HN 0.609 nan 8.280 nan 0.000 0.490 161 A N 1.443 124.459 122.820 0.327 0.000 2.340 161 A HA 0.452 4.772 4.320 0.001 0.000 0.297 161 A C -1.864 175.919 177.584 0.333 0.000 1.195 161 A CA -0.512 51.690 52.037 0.275 0.000 0.769 161 A CB 0.098 19.210 19.000 0.186 0.000 1.163 161 A HN 0.831 nan 8.150 nan 0.000 0.472 162 W N 2.398 123.794 121.300 0.159 0.000 2.449 162 W HA 0.662 5.322 4.660 0.000 0.000 0.331 162 W C -0.117 176.523 176.519 0.202 0.000 1.119 162 W CA -0.061 57.390 57.345 0.177 0.000 1.240 162 W CB 0.824 30.332 29.460 0.080 0.000 1.251 162 W HN 0.727 nan 8.180 nan 0.000 0.576 163 E N 4.025 123.972 120.200 -0.422 0.000 2.378 163 E HA 0.396 4.746 4.350 0.001 0.000 0.283 163 E C -1.922 174.315 176.600 -0.605 0.000 0.979 163 E CA -0.475 55.722 56.400 -0.338 0.000 0.795 163 E CB 1.935 31.608 29.700 -0.045 0.000 1.221 163 E HN 0.353 nan 8.360 nan 0.000 0.428 164 S N 1.540 117.056 115.700 -0.305 0.000 2.565 164 S HA 0.483 4.954 4.470 0.001 0.000 0.269 164 S C -1.296 173.447 174.600 0.238 0.000 1.153 164 S CA -0.408 57.778 58.200 -0.023 0.000 0.835 164 S CB 1.878 65.160 63.200 0.137 0.000 1.122 164 S HN 0.275 nan 8.310 nan 0.000 0.462 165 S N 2.074 117.888 115.700 0.190 0.000 2.668 165 S HA 0.555 5.025 4.470 0.001 0.000 0.244 165 S C 0.363 175.022 174.600 0.099 0.000 1.140 165 S CA 0.173 58.493 58.200 0.200 0.000 1.134 165 S CB 0.432 63.696 63.200 0.106 0.000 0.954 165 S HN 1.895 nan 8.310 nan 0.000 0.490 166 A N 0.563 123.376 122.820 -0.012 0.000 2.704 166 A HA -0.192 4.129 4.320 0.001 0.000 0.299 166 A C 1.346 178.928 177.584 -0.003 0.000 1.507 166 A CA 1.027 52.977 52.037 -0.145 0.000 0.776 166 A CB -1.760 17.051 19.000 -0.314 0.000 1.027 166 A HN 0.794 nan 8.150 nan 0.000 0.475 167 G N -2.259 106.595 108.800 0.090 0.000 3.088 167 G HA2 0.521 4.482 3.960 0.001 0.000 0.217 167 G HA3 0.521 4.482 3.960 0.001 0.000 0.217 167 G C 1.561 176.524 174.900 0.105 0.000 1.159 167 G CA 1.423 46.567 45.100 0.073 0.000 0.760 167 G HN 2.244 nan 8.290 nan 0.000 0.550 168 G N -0.515 108.409 108.800 0.207 0.000 2.278 168 G HA2 -0.112 3.848 3.960 0.001 0.000 0.210 168 G HA3 -0.112 3.848 3.960 0.001 0.000 0.210 168 G C 0.513 175.644 174.900 0.384 0.000 1.000 168 G CA 0.632 45.886 45.100 0.256 0.000 0.635 168 G HN 1.544 nan 8.290 nan 0.000 0.495 169 S N -0.254 115.603 115.700 0.262 0.000 2.704 169 S HA 0.947 5.417 4.470 0.001 0.000 0.296 169 S C -0.647 173.921 174.600 -0.053 0.000 1.138 169 S CA -0.177 58.012 58.200 -0.019 0.000 0.875 169 S CB 2.571 65.689 63.200 -0.138 0.000 1.151 169 S HN 1.761 nan 8.310 nan 0.000 0.500 170 F N -1.269 118.424 119.950 -0.428 0.000 2.662 170 F HA 0.854 5.381 4.527 0.000 0.000 0.312 170 F C -0.732 174.844 175.800 -0.374 0.000 1.113 170 F CA -0.612 57.082 58.000 -0.509 0.000 0.951 170 F CB 1.370 39.859 39.000 -0.851 0.000 1.344 170 F HN 0.835 nan 8.300 nan 0.000 0.462 171 T N -0.105 114.317 114.554 -0.221 0.000 2.863 171 T HA 0.819 5.169 4.350 0.001 0.000 0.285 171 T C -1.459 173.264 174.700 0.038 0.000 1.009 171 T CA -0.761 61.248 62.100 -0.152 0.000 0.989 171 T CB 1.569 70.348 68.868 -0.149 0.000 1.004 171 T HN 0.763 nan 8.240 nan 0.000 0.455 172 V N 3.282 123.288 119.914 0.154 0.000 2.735 172 V HA 0.875 4.995 4.120 0.001 0.000 0.310 172 V C -0.044 176.174 176.094 0.207 0.000 1.061 172 V CA -0.962 61.503 62.300 0.275 0.000 0.913 172 V CB 1.805 33.887 31.823 0.432 0.000 1.005 172 V HN 1.230 nan 8.190 nan 0.000 0.428 173 R N 1.238 121.885 120.500 0.245 0.000 2.747 173 R HA 0.575 4.915 4.340 0.001 0.000 0.272 173 R C -1.296 175.169 176.300 0.274 0.000 1.032 173 R CA -0.747 55.481 56.100 0.213 0.000 0.896 173 R CB 1.652 32.021 30.300 0.114 0.000 1.253 173 R HN 0.463 nan 8.270 nan 0.000 0.461 174 T N 1.290 115.941 114.554 0.163 0.000 2.794 174 T HA 0.065 4.415 4.350 0.001 0.000 0.296 174 T C -0.637 174.066 174.700 0.004 0.000 0.949 174 T CA 0.057 62.161 62.100 0.008 0.000 1.101 174 T CB 0.756 69.591 68.868 -0.054 0.000 0.905 174 T HN 0.469 nan 8.240 nan 0.000 0.516 175 D N 2.314 122.702 120.400 -0.019 0.000 2.371 175 D HA 0.120 4.761 4.640 0.001 0.000 0.256 175 D C 1.527 177.818 176.300 -0.015 0.000 1.193 175 D CA 0.010 54.017 54.000 0.011 0.000 0.881 175 D CB 0.875 41.691 40.800 0.027 0.000 1.143 175 D HN 0.553 nan 8.370 nan 0.000 0.473 176 T N 0.676 115.232 114.554 0.003 0.000 2.937 176 T HA 0.144 4.494 4.350 0.001 0.000 0.260 176 T C 1.481 176.181 174.700 0.001 0.000 1.051 176 T CA 0.192 62.291 62.100 -0.002 0.000 1.141 176 T CB -0.574 68.297 68.868 0.006 0.000 0.879 176 T HN 0.356 nan 8.240 nan 0.000 0.459 177 G N 1.421 110.227 108.800 0.011 0.000 2.378 177 G HA2 0.083 4.043 3.960 0.001 0.000 0.334 177 G HA3 0.083 4.043 3.960 0.001 0.000 0.334 177 G C -0.074 174.828 174.900 0.004 0.000 1.339 177 G CA -0.556 44.551 45.100 0.012 0.000 1.158 177 G HN 0.376 nan 8.290 nan 0.000 0.636 178 E N 1.549 121.752 120.200 0.006 0.000 2.558 178 E HA 0.013 4.364 4.350 0.001 0.000 0.255 178 E C -1.583 175.015 176.600 -0.004 0.000 0.968 178 E CA -0.609 55.792 56.400 0.001 0.000 0.939 178 E CB 0.745 30.446 29.700 0.000 0.000 0.921 178 E HN 0.184 nan 8.360 nan 0.000 0.477 179 P HA 0.047 nan 4.420 nan 0.000 0.274 179 P C 0.078 177.371 177.300 -0.011 0.000 1.231 179 P CA 0.110 63.203 63.100 -0.012 0.000 0.790 179 P CB 0.572 32.265 31.700 -0.012 0.000 0.951 180 M N -0.991 118.601 119.600 -0.015 0.000 2.410 180 M HA 0.351 4.832 4.480 0.001 0.000 0.376 180 M C 1.076 177.365 176.300 -0.019 0.000 1.051 180 M CA 0.162 55.451 55.300 -0.017 0.000 0.949 180 M CB 0.355 32.941 32.600 -0.024 0.000 1.577 180 M HN 0.470 nan 8.290 nan 0.000 0.560 181 G N 2.712 111.502 108.800 -0.017 0.000 4.861 181 G HA2 -0.342 3.618 3.960 0.001 0.000 0.226 181 G HA3 -0.342 3.618 3.960 0.001 0.000 0.226 181 G C 0.298 175.180 174.900 -0.029 0.000 1.350 181 G CA 0.918 46.007 45.100 -0.019 0.000 1.018 181 G HN 0.679 nan 8.290 nan 0.000 0.712 182 R N -0.156 120.321 120.500 -0.038 0.000 2.604 182 R HA 0.556 4.896 4.340 0.001 0.000 0.261 182 R C -0.123 176.139 176.300 -0.064 0.000 1.080 182 R CA 0.635 56.703 56.100 -0.055 0.000 0.917 182 R CB 0.942 31.197 30.300 -0.076 0.000 1.252 182 R HN 2.275 nan 8.270 nan 0.000 0.456 183 G N 0.954 109.718 108.800 -0.061 0.000 2.343 183 G HA2 0.024 3.984 3.960 0.001 0.000 0.465 183 G HA3 0.024 3.984 3.960 0.001 0.000 0.465 183 G C -1.478 173.390 174.900 -0.053 0.000 1.282 183 G CA -0.594 44.460 45.100 -0.076 0.000 0.996 183 G HN 0.558 nan 8.290 nan 0.000 0.521 184 T N 0.260 114.771 114.554 -0.071 0.000 2.887 184 T HA 0.692 5.043 4.350 0.001 0.000 0.288 184 T C -0.354 174.314 174.700 -0.054 0.000 1.021 184 T CA -0.617 61.451 62.100 -0.053 0.000 1.000 184 T CB 2.048 70.874 68.868 -0.071 0.000 1.034 184 T HN 0.696 nan 8.240 nan 0.000 0.467 185 K N 2.293 122.679 120.400 -0.023 0.000 2.579 185 K HA 0.553 4.873 4.320 0.001 0.000 0.250 185 K C -1.521 175.094 176.600 0.026 0.000 0.952 185 K CA -0.583 55.695 56.287 -0.015 0.000 0.857 185 K CB 1.079 33.572 32.500 -0.013 0.000 1.123 185 K HN 0.378 nan 8.250 nan 0.000 0.433 186 V N 6.635 126.565 119.914 0.027 0.000 2.333 186 V HA 0.336 4.456 4.120 0.001 0.000 0.274 186 V C 0.033 176.157 176.094 0.050 0.000 1.028 186 V CA -0.607 61.739 62.300 0.078 0.000 0.851 186 V CB 0.817 32.698 31.823 0.097 0.000 1.000 186 V HN 0.678 nan 8.190 nan 0.000 0.456 187 I N 6.348 126.963 120.570 0.074 0.000 2.297 187 I HA 0.337 4.507 4.170 0.001 0.000 0.291 187 I C -0.260 175.844 176.117 -0.022 0.000 1.033 187 I CA -0.225 61.074 61.300 -0.002 0.000 1.253 187 I CB 1.047 39.045 38.000 -0.004 0.000 1.396 187 I HN 0.371 nan 8.210 nan 0.000 0.476 188 L N 6.937 128.102 121.223 -0.097 0.000 2.255 188 L HA 0.288 4.628 4.340 0.001 0.000 0.289 188 L C -0.413 176.357 176.870 -0.166 0.000 1.046 188 L CA -0.643 54.125 54.840 -0.119 0.000 0.816 188 L CB 0.011 41.979 42.059 -0.153 0.000 1.197 188 L HN 0.530 nan 8.230 nan 0.000 0.427 189 H N 4.004 123.041 119.070 -0.055 0.000 2.969 189 H HA 0.274 4.831 4.556 0.000 0.000 0.269 189 H C 0.015 175.315 175.328 -0.047 0.000 1.223 189 H CA -0.333 55.700 56.048 -0.024 0.000 1.400 189 H CB 0.128 29.894 29.762 0.006 0.000 1.500 189 H HN 0.418 nan 8.280 nan 0.000 0.486 190 L N 2.475 123.703 121.223 0.008 0.000 2.529 190 L HA -0.044 4.296 4.340 0.001 0.000 0.287 190 L C 0.796 177.683 176.870 0.030 0.000 1.241 190 L CA 0.455 55.290 54.840 -0.009 0.000 0.857 190 L CB 0.346 42.412 42.059 0.012 0.000 1.113 190 L HN 0.542 nan 8.230 nan 0.000 0.504 191 K N 1.592 122.003 120.400 0.019 0.000 2.138 191 K HA 0.050 4.371 4.320 0.001 0.000 0.251 191 K C 0.824 177.453 176.600 0.047 0.000 1.015 191 K CA -0.455 55.856 56.287 0.041 0.000 0.917 191 K CB 0.908 33.433 32.500 0.043 0.000 1.021 191 K HN 0.503 nan 8.250 nan 0.000 0.485 192 E N 1.511 121.739 120.200 0.047 0.000 2.048 192 E HA -0.246 4.104 4.350 0.001 0.000 0.202 192 E C 0.709 177.334 176.600 0.042 0.000 1.021 192 E CA 1.998 58.423 56.400 0.042 0.000 0.825 192 E CB 0.080 29.802 29.700 0.037 0.000 0.756 192 E HN 0.641 nan 8.360 nan 0.000 0.454 193 D N -0.402 120.026 120.400 0.047 0.000 2.400 193 D HA -0.075 4.565 4.640 0.001 0.000 0.243 193 D C 0.271 176.607 176.300 0.061 0.000 1.184 193 D CA 0.234 54.263 54.000 0.048 0.000 0.853 193 D CB 0.353 41.184 40.800 0.052 0.000 0.944 193 D HN 0.168 nan 8.370 nan 0.000 0.501 194 Q N -0.218 119.624 119.800 0.070 0.000 2.086 194 Q HA 0.046 4.386 4.340 0.001 0.000 0.220 194 Q C 1.223 177.296 176.000 0.122 0.000 0.792 194 Q CA 0.198 56.074 55.803 0.123 0.000 1.062 194 Q CB 0.808 29.637 28.738 0.152 0.000 1.198 194 Q HN 0.432 nan 8.270 nan 0.000 0.466 195 T N -1.863 112.722 114.554 0.051 0.000 3.098 195 T HA -0.155 4.195 4.350 0.001 0.000 0.266 195 T C 1.476 176.172 174.700 -0.006 0.000 1.145 195 T CA 1.230 63.354 62.100 0.040 0.000 1.092 195 T CB -0.096 68.786 68.868 0.024 0.000 0.908 195 T HN 0.509 nan 8.240 nan 0.000 0.526 196 E N 0.261 120.396 120.200 -0.109 0.000 2.333 196 E HA -0.200 4.150 4.350 0.001 0.000 0.198 196 E C 0.791 177.226 176.600 -0.274 0.000 1.007 196 E CA 0.810 57.072 56.400 -0.231 0.000 0.845 196 E CB -0.621 28.854 29.700 -0.376 0.000 0.766 196 E HN 0.664 nan 8.360 nan 0.000 0.507 197 Y N 0.502 120.842 120.300 0.066 0.000 2.462 197 Y HA 0.245 4.796 4.550 0.001 0.000 0.293 197 Y C 1.269 177.217 175.900 0.080 0.000 1.195 197 Y CA 0.178 58.339 58.100 0.103 0.000 1.276 197 Y CB 0.334 38.892 38.460 0.164 0.000 1.082 197 Y HN 0.062 nan 8.280 nan 0.000 0.514 198 L N -0.543 120.757 121.223 0.129 0.000 2.693 198 L HA 0.172 4.512 4.340 0.001 0.000 0.235 198 L C 0.212 177.122 176.870 0.066 0.000 1.127 198 L CA 0.086 54.984 54.840 0.096 0.000 0.914 198 L CB 0.297 42.396 42.059 0.067 0.000 1.193 198 L HN -0.059 nan 8.230 nan 0.000 0.502 199 E N 1.255 121.483 120.200 0.048 0.000 2.152 199 E HA 0.002 4.352 4.350 0.001 0.000 0.285 199 E C 0.687 177.312 176.600 0.043 0.000 1.043 199 E CA 0.017 56.434 56.400 0.028 0.000 0.839 199 E CB 1.580 31.278 29.700 -0.003 0.000 1.069 199 E HN 0.173 nan 8.360 nan 0.000 0.399 200 E N 4.811 125.036 120.200 0.041 0.000 2.068 200 E HA -0.332 4.019 4.350 0.001 0.000 0.207 200 E C 1.501 178.123 176.600 0.036 0.000 1.032 200 E CA 2.168 58.594 56.400 0.043 0.000 0.839 200 E CB 0.119 29.837 29.700 0.031 0.000 0.758 200 E HN 0.475 nan 8.360 nan 0.000 0.457 201 R N 0.046 120.559 120.500 0.022 0.000 2.117 201 R HA -0.197 4.144 4.340 0.001 0.000 0.243 201 R C 2.489 178.801 176.300 0.020 0.000 1.143 201 R CA 1.707 57.816 56.100 0.015 0.000 0.968 201 R CB -0.573 29.730 30.300 0.005 0.000 0.863 201 R HN 0.051 nan 8.270 nan 0.000 0.444 202 R N 1.628 122.142 120.500 0.022 0.000 2.062 202 R HA 0.060 4.400 4.340 0.001 0.000 0.229 202 R C 2.127 178.473 176.300 0.077 0.000 1.128 202 R CA 1.411 57.529 56.100 0.029 0.000 0.960 202 R CB -0.563 29.730 30.300 -0.012 0.000 0.855 202 R HN 0.336 nan 8.270 nan 0.000 0.432 203 I N 0.750 121.378 120.570 0.096 0.000 2.127 203 I HA -0.306 3.864 4.170 0.001 0.000 0.241 203 I C 2.483 178.639 176.117 0.065 0.000 1.075 203 I CA 1.782 63.147 61.300 0.108 0.000 1.334 203 I CB -0.397 37.666 38.000 0.106 0.000 1.040 203 I HN 0.250 nan 8.210 nan 0.000 0.405 204 K N 1.005 121.433 120.400 0.048 0.000 2.063 204 K HA -0.288 4.033 4.320 0.001 0.000 0.208 204 K C 2.136 178.747 176.600 0.018 0.000 1.048 204 K CA 2.018 58.321 56.287 0.027 0.000 0.928 204 K CB -0.147 32.364 32.500 0.020 0.000 0.713 204 K HN 0.340 nan 8.250 nan 0.000 0.442 205 E N 0.570 120.785 120.200 0.025 0.000 2.077 205 E HA -0.215 4.136 4.350 0.001 0.000 0.193 205 E C 1.949 178.567 176.600 0.030 0.000 0.989 205 E CA 1.441 57.852 56.400 0.019 0.000 0.800 205 E CB -0.107 29.607 29.700 0.023 0.000 0.746 205 E HN 0.399 nan 8.360 nan 0.000 0.452 206 I N 0.608 121.215 120.570 0.062 0.000 2.202 206 I HA -0.236 3.935 4.170 0.001 0.000 0.242 206 I C 2.475 178.633 176.117 0.068 0.000 1.091 206 I CA 0.705 62.063 61.300 0.096 0.000 1.368 206 I CB -0.205 37.851 38.000 0.093 0.000 1.058 206 I HN 0.061 nan 8.210 nan 0.000 0.410 207 V N 1.167 121.095 119.914 0.024 0.000 2.392 207 V HA -0.299 3.821 4.120 0.001 0.000 0.249 207 V C 2.368 178.446 176.094 -0.027 0.000 1.059 207 V CA 1.871 64.171 62.300 -0.000 0.000 1.051 207 V CB -0.763 31.058 31.823 -0.004 0.000 0.658 207 V HN 0.418 nan 8.190 nan 0.000 0.455 208 K N -0.127 120.250 120.400 -0.038 0.000 2.148 208 K HA -0.174 4.147 4.320 0.001 0.000 0.204 208 K C 2.251 178.782 176.600 -0.114 0.000 1.050 208 K CA 1.192 57.431 56.287 -0.081 0.000 0.942 208 K CB -0.132 32.329 32.500 -0.064 0.000 0.724 208 K HN 0.373 nan 8.250 nan 0.000 0.446 209 K N 0.325 120.663 120.400 -0.103 0.000 2.044 209 K HA -0.104 4.216 4.320 0.001 0.000 0.204 209 K C 1.097 177.477 176.600 -0.366 0.000 1.049 209 K CA 1.397 57.542 56.287 -0.237 0.000 0.945 209 K CB 0.136 32.480 32.500 -0.261 0.000 0.724 209 K HN 0.241 nan 8.250 nan 0.000 0.440 210 H N -1.805 117.247 119.070 -0.030 0.000 2.755 210 H HA 0.258 4.815 4.556 0.001 0.000 0.273 210 H C -0.023 175.298 175.328 -0.011 0.000 1.055 210 H CA -0.041 56.001 56.048 -0.010 0.000 1.191 210 H CB 1.236 30.985 29.762 -0.022 0.000 1.536 210 H HN -0.023 nan 8.280 nan 0.000 0.529 211 S N 1.061 116.784 115.700 0.039 0.000 2.941 211 S HA -0.038 4.433 4.470 0.001 0.000 0.251 211 S C 1.425 175.966 174.600 -0.098 0.000 1.029 211 S CA -0.394 57.811 58.200 0.008 0.000 1.062 211 S CB 0.449 63.654 63.200 0.008 0.000 0.977 211 S HN 0.414 nan 8.310 nan 0.000 0.552 212 Q N 0.411 120.051 119.800 -0.266 0.000 2.515 212 Q HA 0.070 4.410 4.340 0.001 0.000 0.212 212 Q C -0.019 175.512 176.000 -0.781 0.000 0.970 212 Q CA 1.055 56.542 55.803 -0.526 0.000 0.941 212 Q CB -0.608 27.715 28.738 -0.692 0.000 0.998 212 Q HN 0.558 nan 8.270 nan 0.000 0.518 213 F N 0.314 120.262 119.950 -0.004 0.000 2.688 213 F HA 0.334 4.862 4.527 0.000 0.000 0.310 213 F C 0.419 176.211 175.800 -0.013 0.000 1.098 213 F CA -1.211 56.782 58.000 -0.012 0.000 1.228 213 F CB 0.530 39.522 39.000 -0.014 0.000 1.042 213 F HN -0.108 nan 8.300 nan 0.000 0.557 214 I N 1.003 121.627 120.570 0.090 0.000 2.598 214 I HA 0.023 4.193 4.170 0.001 0.000 0.284 214 I C 1.785 177.916 176.117 0.024 0.000 1.140 214 I CA 0.211 61.563 61.300 0.087 0.000 1.420 214 I CB 0.159 38.218 38.000 0.098 0.000 1.387 214 I HN 0.260 nan 8.210 nan 0.000 0.553 215 G N 6.452 115.206 108.800 -0.078 0.000 2.776 215 G HA2 -0.112 3.849 3.960 0.001 0.000 0.209 215 G HA3 -0.112 3.849 3.960 0.001 0.000 0.209 215 G C 0.171 174.798 174.900 -0.456 0.000 1.145 215 G CA 0.270 45.196 45.100 -0.291 0.000 0.791 215 G HN 0.501 nan 8.290 nan 0.000 0.530 216 Y N -0.571 119.753 120.300 0.040 0.000 2.509 216 Y HA 0.468 5.018 4.550 0.001 0.000 0.341 216 Y C -2.153 173.780 175.900 0.055 0.000 1.038 216 Y CA -2.909 55.221 58.100 0.050 0.000 1.089 216 Y CB 1.411 39.901 38.460 0.050 0.000 1.241 216 Y HN -0.163 nan 8.280 nan 0.000 0.468 217 P HA 0.182 nan 4.420 nan 0.000 0.268 217 P C -0.891 176.519 177.300 0.183 0.000 1.205 217 P CA 0.366 63.563 63.100 0.163 0.000 0.771 217 P CB 0.492 32.280 31.700 0.146 0.000 0.858 218 I N 2.060 122.708 120.570 0.130 0.000 2.439 218 I HA 0.224 4.394 4.170 0.001 0.000 0.283 218 I C -0.073 176.121 176.117 0.128 0.000 1.023 218 I CA -0.289 61.085 61.300 0.124 0.000 1.100 218 I CB 1.820 39.867 38.000 0.077 0.000 1.238 218 I HN 0.147 nan 8.210 nan 0.000 0.445 219 T N 6.633 121.301 114.554 0.190 0.000 2.824 219 T HA 0.483 4.833 4.350 0.001 0.000 0.280 219 T C -0.575 174.283 174.700 0.262 0.000 0.995 219 T CA -0.381 61.846 62.100 0.212 0.000 1.009 219 T CB 1.725 70.772 68.868 0.298 0.000 0.955 219 T HN 0.242 nan 8.240 nan 0.000 0.452 220 L N 3.869 125.211 121.223 0.198 0.000 2.272 220 L HA 0.564 4.904 4.340 0.001 0.000 0.289 220 L C -1.311 175.706 176.870 0.244 0.000 1.032 220 L CA -0.484 54.479 54.840 0.205 0.000 0.810 220 L CB 0.162 42.284 42.059 0.105 0.000 1.205 220 L HN 0.496 nan 8.230 nan 0.000 0.422 221 F N 6.068 126.036 119.950 0.030 0.000 2.406 221 F HA 0.308 4.836 4.527 0.001 0.000 0.358 221 F C 0.577 176.390 175.800 0.023 0.000 1.161 221 F CA -0.483 57.533 58.000 0.026 0.000 1.185 221 F CB 0.487 39.504 39.000 0.029 0.000 1.421 221 F HN 0.411 nan 8.300 nan 0.000 0.576 222 V N 0.556 120.518 119.914 0.081 0.000 3.376 222 V HA 0.291 4.411 4.120 0.001 0.000 0.303 222 V C 0.326 176.458 176.094 0.062 0.000 1.100 222 V CA -0.735 61.600 62.300 0.058 0.000 1.126 222 V CB 0.661 32.491 31.823 0.012 0.000 1.085 222 V HN 0.612 nan 8.190 nan 0.000 0.480 223 E N 0.000 120.230 120.200 0.050 0.000 2.725 223 E HA 0.000 4.350 4.350 0.001 0.000 0.291 223 E CA 0.000 56.428 56.400 0.046 0.000 0.976 223 E CB 0.000 29.729 29.700 0.048 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440