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_A 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 0.000 176.029 176.094 -0.109 0.000 1.182 17 V CA 0.000 62.277 62.300 -0.038 0.000 1.235 17 V CB 0.000 31.796 31.823 -0.045 0.000 1.184 18 E N 1.762 121.882 120.200 -0.133 0.000 2.313 18 E HA 0.660 5.011 4.350 0.002 0.000 0.272 18 E C -0.368 175.911 176.600 -0.534 0.000 1.038 18 E CA -0.307 55.883 56.400 -0.350 0.000 0.863 18 E CB 1.741 31.241 29.700 -0.333 0.000 1.060 18 E HN 0.607 nan 8.360 nan 0.000 0.402 19 T N 2.806 116.892 114.554 -0.779 0.000 2.824 19 T HA 0.509 4.860 4.350 0.002 0.000 0.282 19 T C -1.081 172.981 174.700 -1.063 0.000 0.993 19 T CA -0.532 61.124 62.100 -0.739 0.000 0.967 19 T CB 0.327 68.929 68.868 -0.442 0.000 0.960 19 T HN 0.226 nan 8.240 nan 0.000 0.441 20 F N 1.026 120.497 119.950 -0.799 0.000 2.577 20 F HA 0.719 5.247 4.527 0.002 0.000 0.318 20 F C 0.292 175.611 175.800 -0.801 0.000 1.065 20 F CA -1.342 56.160 58.000 -0.830 0.000 0.929 20 F CB 1.516 39.876 39.000 -1.067 0.000 1.237 20 F HN 0.579 nan 8.300 nan 0.000 0.468 21 A N 2.005 124.716 122.820 -0.183 0.000 2.289 21 A HA 0.625 4.946 4.320 0.002 0.000 0.298 21 A C -0.936 176.714 177.584 0.111 0.000 1.208 21 A CA -0.405 51.598 52.037 -0.057 0.000 0.845 21 A CB -0.120 18.887 19.000 0.013 0.000 1.125 21 A HN 0.537 nan 8.150 nan 0.000 0.517 22 F N 0.741 120.861 119.950 0.283 0.000 2.563 22 F HA 0.179 4.707 4.527 0.001 0.000 0.363 22 F C 1.233 177.133 175.800 0.168 0.000 1.123 22 F CA 0.799 58.993 58.000 0.323 0.000 1.307 22 F CB 0.622 39.778 39.000 0.261 0.000 1.115 22 F HN 0.627 nan 8.300 nan 0.000 0.592 23 Q N 2.553 122.571 119.800 0.363 0.000 2.255 23 Q HA 0.239 4.580 4.340 0.002 0.000 0.280 23 Q C 1.011 177.096 176.000 0.143 0.000 1.068 23 Q CA 0.604 56.522 55.803 0.192 0.000 0.911 23 Q CB 0.917 29.741 28.738 0.143 0.000 1.157 23 Q HN 0.760 nan 8.270 nan 0.000 0.380 24 A N 4.465 127.345 122.820 0.099 0.000 1.865 24 A HA -0.421 3.900 4.320 0.002 0.000 0.244 24 A C 1.642 179.233 177.584 0.011 0.000 1.984 24 A CA 2.466 54.535 52.037 0.054 0.000 0.785 24 A CB -1.023 17.995 19.000 0.030 0.000 0.849 24 A HN 0.890 nan 8.150 nan 0.000 0.501 25 E N -0.225 119.969 120.200 -0.010 0.000 2.068 25 E HA -0.231 4.120 4.350 0.002 0.000 0.207 25 E C 1.844 178.378 176.600 -0.109 0.000 1.032 25 E CA 1.703 58.071 56.400 -0.054 0.000 0.839 25 E CB -0.591 29.079 29.700 -0.050 0.000 0.758 25 E HN 0.745 nan 8.360 nan 0.000 0.457 26 I N 0.698 121.195 120.570 -0.123 0.000 2.087 26 I HA -0.379 3.792 4.170 0.002 0.000 0.240 26 I C 2.383 178.287 176.117 -0.355 0.000 1.054 26 I CA 1.486 62.608 61.300 -0.297 0.000 1.311 26 I CB -0.640 37.238 38.000 -0.203 0.000 1.024 26 I HN 0.129 nan 8.210 nan 0.000 0.402 27 A N 0.412 123.119 122.820 -0.189 0.000 1.948 27 A HA -0.288 4.033 4.320 0.002 0.000 0.220 27 A C 2.270 179.756 177.584 -0.163 0.000 1.177 27 A CA 2.017 53.953 52.037 -0.168 0.000 0.636 27 A CB -0.715 18.309 19.000 0.040 0.000 0.815 27 A HN 0.602 nan 8.150 nan 0.000 0.449 28 Q N -1.095 118.632 119.800 -0.123 0.000 1.967 28 Q HA -0.154 4.187 4.340 0.002 0.000 0.202 28 Q C 2.140 178.063 176.000 -0.128 0.000 0.985 28 Q CA 1.366 57.107 55.803 -0.103 0.000 0.839 28 Q CB -0.575 28.114 28.738 -0.082 0.000 0.906 28 Q HN 0.544 nan 8.270 nan 0.000 0.423 29 L N 0.795 121.924 121.223 -0.156 0.000 2.089 29 L HA -0.226 4.115 4.340 0.002 0.000 0.213 29 L C 2.192 178.981 176.870 -0.136 0.000 1.079 29 L CA 1.821 56.583 54.840 -0.131 0.000 0.758 29 L CB -0.441 41.525 42.059 -0.155 0.000 0.891 29 L HN 0.262 nan 8.230 nan 0.000 0.433 30 M N -0.985 118.471 119.600 -0.241 0.000 2.059 30 M HA -0.198 4.283 4.480 0.002 0.000 0.259 30 M C 2.353 178.548 176.300 -0.175 0.000 1.072 30 M CA 2.242 57.388 55.300 -0.255 0.000 1.117 30 M CB -0.532 31.794 32.600 -0.457 0.000 1.320 30 M HN 0.568 nan 8.290 nan 0.000 0.408 31 S N 0.543 116.153 115.700 -0.151 0.000 2.442 31 S HA -0.127 4.344 4.470 0.002 0.000 0.236 31 S C 1.792 176.366 174.600 -0.044 0.000 1.007 31 S CA 0.859 59.009 58.200 -0.084 0.000 0.965 31 S CB -0.904 62.258 63.200 -0.063 0.000 0.773 31 S HN 0.523 nan 8.310 nan 0.000 0.504 32 L N 1.015 122.208 121.223 -0.050 0.000 1.973 32 L HA 0.023 4.364 4.340 0.002 0.000 0.208 32 L C 2.496 179.364 176.870 -0.002 0.000 1.073 32 L CA 1.627 56.449 54.840 -0.030 0.000 0.746 32 L CB -0.425 41.605 42.059 -0.048 0.000 0.891 32 L HN 0.274 nan 8.230 nan 0.000 0.433 33 I N -0.077 120.499 120.570 0.011 0.000 2.194 33 I HA -0.355 3.816 4.170 0.002 0.000 0.246 33 I C 2.501 178.661 176.117 0.071 0.000 1.093 33 I CA 1.130 62.460 61.300 0.050 0.000 1.355 33 I CB -0.380 37.676 38.000 0.092 0.000 1.046 33 I HN 0.377 nan 8.210 nan 0.000 0.413 34 I N 1.095 121.703 120.570 0.063 0.000 2.361 34 I HA -0.225 3.946 4.170 0.002 0.000 0.251 34 I C 1.223 177.385 176.117 0.075 0.000 1.133 34 I CA 1.738 63.090 61.300 0.088 0.000 1.413 34 I CB -0.706 37.323 38.000 0.049 0.000 1.073 34 I HN 0.357 nan 8.210 nan 0.000 0.424 35 N N -0.028 118.705 118.700 0.055 0.000 2.282 35 N HA 0.078 4.819 4.740 0.002 0.000 0.240 35 N C -0.138 175.420 175.510 0.080 0.000 1.182 35 N CA 0.120 53.208 53.050 0.063 0.000 0.874 35 N CB 0.856 39.367 38.487 0.041 0.000 1.126 35 N HN 0.067 nan 8.380 nan 0.000 0.516 36 T N 0.942 115.548 114.554 0.087 0.000 2.794 36 T HA 0.257 4.609 4.350 0.002 0.000 0.280 36 T C -0.746 174.053 174.700 0.164 0.000 0.987 36 T CA -0.502 61.658 62.100 0.101 0.000 0.993 36 T CB 0.846 69.737 68.868 0.038 0.000 0.939 36 T HN 0.063 nan 8.240 nan 0.000 0.449 37 F N 6.757 126.765 119.950 0.097 0.000 2.462 37 F HA 0.479 5.008 4.527 0.002 0.000 0.360 37 F C -1.039 174.887 175.800 0.211 0.000 1.134 37 F CA -0.958 57.116 58.000 0.123 0.000 1.148 37 F CB -0.179 38.873 39.000 0.086 0.000 1.147 37 F HN 0.486 nan 8.300 nan 0.000 0.550 38 Y N 3.815 123.765 120.300 -0.584 0.000 2.587 38 Y HA 0.455 5.006 4.550 0.002 0.000 0.337 38 Y C 0.506 176.032 175.900 -0.623 0.000 1.065 38 Y CA -1.407 56.336 58.100 -0.596 0.000 1.126 38 Y CB 2.161 40.496 38.460 -0.209 0.000 1.279 38 Y HN 0.560 nan 8.280 nan 0.000 0.489 39 S N 0.340 115.404 115.700 -1.060 0.000 2.524 39 S HA 0.072 4.543 4.470 0.002 0.000 0.222 39 S C 0.819 175.054 174.600 -0.607 0.000 1.040 39 S CA -0.070 57.739 58.200 -0.652 0.000 0.915 39 S CB 0.047 62.995 63.200 -0.421 0.000 0.831 39 S HN 0.744 nan 8.310 nan 0.000 0.492 40 N N 1.457 119.462 118.700 -1.158 0.000 2.378 40 N HA 0.166 4.907 4.740 0.002 0.000 0.243 40 N C 0.957 176.391 175.510 -0.126 0.000 1.137 40 N CA -0.102 52.644 53.050 -0.508 0.000 0.862 40 N CB 0.033 38.297 38.487 -0.372 0.000 1.116 40 N HN 0.224 nan 8.380 nan 0.000 0.499 41 K N 0.856 121.237 120.400 -0.032 0.000 2.127 41 K HA -0.247 4.074 4.320 0.002 0.000 0.208 41 K C 1.528 178.274 176.600 0.243 0.000 1.047 41 K CA 1.831 58.232 56.287 0.190 0.000 0.927 41 K CB -0.071 32.535 32.500 0.176 0.000 0.716 41 K HN 0.524 nan 8.250 nan 0.000 0.450 42 E N 1.423 121.770 120.200 0.243 0.000 2.394 42 E HA -0.219 4.132 4.350 0.002 0.000 0.202 42 E C 1.533 178.066 176.600 -0.112 0.000 1.029 42 E CA 1.463 57.978 56.400 0.192 0.000 0.855 42 E CB -0.726 29.134 29.700 0.267 0.000 0.770 42 E HN 0.535 nan 8.360 nan 0.000 0.527 43 I N -0.706 119.810 120.570 -0.090 0.000 3.176 43 I HA -0.011 4.160 4.170 0.002 0.000 0.275 43 I C 1.975 177.955 176.117 -0.228 0.000 1.298 43 I CA 0.276 61.419 61.300 -0.262 0.000 1.445 43 I CB -0.939 36.968 38.000 -0.155 0.000 1.075 43 I HN 0.162 nan 8.210 nan 0.000 0.482 44 F N 0.586 120.436 119.950 -0.166 0.000 2.134 44 F HA -0.073 4.454 4.527 0.002 0.000 0.299 44 F C 2.022 177.716 175.800 -0.176 0.000 1.097 44 F CA 1.233 59.125 58.000 -0.179 0.000 1.264 44 F CB -1.110 37.754 39.000 -0.228 0.000 1.001 44 F HN 0.111 nan 8.300 nan 0.000 0.479 45 L N 0.518 120.698 121.223 -1.739 0.000 2.079 45 L HA -0.193 4.148 4.340 0.002 0.000 0.210 45 L C 2.995 179.583 176.870 -0.470 0.000 1.081 45 L CA 1.581 55.740 54.840 -1.135 0.000 0.752 45 L CB -0.463 40.968 42.059 -1.048 0.000 0.896 45 L HN 0.295 nan 8.230 nan 0.000 0.433 46 R N -0.406 119.861 120.500 -0.388 0.000 2.081 46 R HA -0.189 4.153 4.340 0.002 0.000 0.235 46 R C 2.058 178.275 176.300 -0.139 0.000 1.131 46 R CA 1.463 57.445 56.100 -0.196 0.000 0.960 46 R CB -0.053 30.137 30.300 -0.183 0.000 0.856 46 R HN 0.357 nan 8.270 nan 0.000 0.436 47 E N 0.884 120.992 120.200 -0.153 0.000 2.051 47 E HA -0.185 4.166 4.350 0.002 0.000 0.192 47 E C 2.123 178.684 176.600 -0.065 0.000 0.991 47 E CA 1.091 57.437 56.400 -0.090 0.000 0.799 47 E CB -0.296 29.359 29.700 -0.075 0.000 0.748 47 E HN 0.407 nan 8.360 nan 0.000 0.449 48 L N 0.399 121.574 121.223 -0.079 0.000 2.027 48 L HA -0.117 4.224 4.340 0.002 0.000 0.206 48 L C 2.609 179.452 176.870 -0.045 0.000 1.074 48 L CA 0.837 55.654 54.840 -0.038 0.000 0.745 48 L CB -0.395 41.649 42.059 -0.025 0.000 0.898 48 L HN 0.096 nan 8.230 nan 0.000 0.433 49 I N -0.708 119.820 120.570 -0.069 0.000 2.264 49 I HA -0.337 3.834 4.170 0.002 0.000 0.248 49 I C 2.867 178.974 176.117 -0.018 0.000 1.111 49 I CA 1.398 62.673 61.300 -0.042 0.000 1.382 49 I CB -0.239 37.736 38.000 -0.042 0.000 1.060 49 I HN 0.298 nan 8.210 nan 0.000 0.418 50 S N 1.326 117.013 115.700 -0.021 0.000 2.351 50 S HA -0.230 4.241 4.470 0.002 0.000 0.220 50 S C 1.872 176.467 174.600 -0.009 0.000 1.035 50 S CA 1.980 60.178 58.200 -0.003 0.000 1.031 50 S CB -0.292 62.899 63.200 -0.014 0.000 0.928 50 S HN 0.404 nan 8.310 nan 0.000 0.433 51 N N 1.484 120.169 118.700 -0.025 0.000 2.037 51 N HA -0.083 4.659 4.740 0.002 0.000 0.196 51 N C 2.018 177.498 175.510 -0.049 0.000 1.034 51 N CA 1.790 54.817 53.050 -0.037 0.000 0.861 51 N CB -1.122 37.342 38.487 -0.039 0.000 1.039 51 N HN 0.436 nan 8.380 nan 0.000 0.427 52 S N 0.118 115.786 115.700 -0.054 0.000 2.370 52 S HA -0.160 4.311 4.470 0.002 0.000 0.226 52 S C 2.107 176.645 174.600 -0.103 0.000 1.033 52 S CA 1.379 59.528 58.200 -0.086 0.000 1.011 52 S CB -0.471 62.679 63.200 -0.084 0.000 0.852 52 S HN 0.474 nan 8.310 nan 0.000 0.457 53 S N 1.484 117.168 115.700 -0.028 0.000 2.356 53 S HA -0.184 4.287 4.470 0.002 0.000 0.223 53 S C 1.523 176.146 174.600 0.038 0.000 1.032 53 S CA 1.528 59.762 58.200 0.056 0.000 1.005 53 S CB -0.558 62.741 63.200 0.165 0.000 0.867 53 S HN 0.412 nan 8.310 nan 0.000 0.449 54 D N 1.465 121.874 120.400 0.014 0.000 2.117 54 D HA -0.014 4.627 4.640 0.002 0.000 0.197 54 D C 2.267 178.548 176.300 -0.031 0.000 0.987 54 D CA 1.356 55.358 54.000 0.003 0.000 0.829 54 D CB -0.734 40.057 40.800 -0.016 0.000 0.961 54 D HN 0.525 nan 8.370 nan 0.000 0.460 55 A N 0.614 123.394 122.820 -0.067 0.000 1.972 55 A HA -0.116 4.205 4.320 0.002 0.000 0.219 55 A C 2.385 179.899 177.584 -0.117 0.000 1.169 55 A CA 0.860 52.848 52.037 -0.082 0.000 0.635 55 A CB -0.658 18.284 19.000 -0.097 0.000 0.810 55 A HN 0.199 nan 8.150 nan 0.000 0.446 56 L N -0.770 120.324 121.223 -0.216 0.000 2.072 56 L HA -0.133 4.208 4.340 0.002 0.000 0.205 56 L C 2.091 178.872 176.870 -0.149 0.000 1.079 56 L CA 1.128 55.741 54.840 -0.378 0.000 0.752 56 L CB -0.554 40.862 42.059 -1.072 0.000 0.906 56 L HN 0.314 nan 8.230 nan 0.000 0.436 57 D N 0.504 120.913 120.400 0.015 0.000 2.092 57 D HA -0.192 4.449 4.640 0.002 0.000 0.193 57 D C 2.102 178.469 176.300 0.111 0.000 0.994 57 D CA 1.326 55.417 54.000 0.151 0.000 0.828 57 D CB -0.060 40.815 40.800 0.124 0.000 0.963 57 D HN 0.283 nan 8.370 nan 0.000 0.450 58 K N 0.294 120.730 120.400 0.059 0.000 1.987 58 K HA -0.183 4.138 4.320 0.002 0.000 0.216 58 K C 2.200 178.866 176.600 0.110 0.000 1.051 58 K CA 0.816 57.157 56.287 0.090 0.000 0.942 58 K CB -0.420 32.109 32.500 0.049 0.000 0.722 58 K HN 0.029 nan 8.250 nan 0.000 0.444 59 I N 1.790 122.381 120.570 0.035 0.000 2.236 59 I HA -0.326 3.845 4.170 0.002 0.000 0.249 59 I C 2.377 178.517 176.117 0.038 0.000 1.102 59 I CA 1.562 62.866 61.300 0.006 0.000 1.365 59 I CB -0.315 37.655 38.000 -0.050 0.000 1.051 59 I HN 0.120 nan 8.210 nan 0.000 0.420 60 R N -1.021 119.523 120.500 0.074 0.000 2.062 60 R HA -0.258 4.083 4.340 0.002 0.000 0.231 60 R C 2.525 178.898 176.300 0.122 0.000 1.136 60 R CA 1.862 58.024 56.100 0.104 0.000 0.948 60 R CB -0.874 29.527 30.300 0.167 0.000 0.845 60 R HN 0.442 nan 8.270 nan 0.000 0.430 61 Y N 1.886 122.206 120.300 0.034 0.000 2.102 61 Y HA -0.270 4.280 4.550 0.001 0.000 0.280 61 Y C 1.698 177.607 175.900 0.016 0.000 1.178 61 Y CA 2.331 60.447 58.100 0.026 0.000 1.146 61 Y CB -0.203 38.272 38.460 0.024 0.000 0.968 61 Y HN 0.259 nan 8.280 nan 0.000 0.504 62 E N -1.119 119.080 120.200 -0.001 0.000 2.265 62 E HA -0.177 4.174 4.350 0.002 0.000 0.196 62 E C 2.126 178.661 176.600 -0.108 0.000 0.996 62 E CA 1.527 57.868 56.400 -0.098 0.000 0.832 62 E CB -0.212 29.489 29.700 0.002 0.000 0.756 62 E HN 0.702 nan 8.360 nan 0.000 0.491 63 T N -0.759 113.758 114.554 -0.063 0.000 2.942 63 T HA -0.030 4.321 4.350 0.002 0.000 0.265 63 T C 2.010 176.668 174.700 -0.069 0.000 1.062 63 T CA 0.294 62.364 62.100 -0.049 0.000 1.139 63 T CB -0.310 68.550 68.868 -0.014 0.000 0.883 63 T HN 0.071 nan 8.240 nan 0.000 0.468 64 L N 1.973 123.139 121.223 -0.096 0.000 2.129 64 L HA -0.038 4.303 4.340 0.002 0.000 0.212 64 L C 2.715 179.513 176.870 -0.119 0.000 1.087 64 L CA 1.738 56.519 54.840 -0.098 0.000 0.757 64 L CB -1.021 40.968 42.059 -0.116 0.000 0.896 64 L HN 0.574 nan 8.230 nan 0.000 0.434 65 T N -5.053 109.402 114.554 -0.166 0.000 3.174 65 T HA 0.197 4.548 4.350 0.002 0.000 0.269 65 T C -0.155 174.490 174.700 -0.091 0.000 1.017 65 T CA -0.351 61.669 62.100 -0.134 0.000 0.899 65 T CB 0.174 68.933 68.868 -0.182 0.000 1.077 65 T HN 0.185 nan 8.240 nan 0.000 0.552 66 D N 0.209 120.565 120.400 -0.075 0.000 2.342 66 D HA 0.200 4.841 4.640 0.002 0.000 0.154 66 D C -2.767 173.509 176.300 -0.040 0.000 1.159 66 D CA -0.893 53.077 54.000 -0.050 0.000 1.206 66 D CB 1.079 41.851 40.800 -0.047 0.000 1.872 66 D HN -0.148 nan 8.370 nan 0.000 0.617 67 P HA -0.122 nan 4.420 nan 0.000 0.218 67 P C 1.522 178.811 177.300 -0.019 0.000 1.149 67 P CA 1.520 64.607 63.100 -0.021 0.000 0.817 67 P CB 0.206 31.897 31.700 -0.016 0.000 0.785 68 S N -0.121 115.568 115.700 -0.019 0.000 2.402 68 S HA -0.203 4.268 4.470 0.002 0.000 0.233 68 S C 1.785 176.371 174.600 -0.024 0.000 1.030 68 S CA 1.108 59.297 58.200 -0.018 0.000 1.003 68 S CB -1.090 62.101 63.200 -0.015 0.000 0.813 68 S HN 0.078 nan 8.310 nan 0.000 0.477 69 K N 1.012 121.393 120.400 -0.030 0.000 2.520 69 K HA 0.089 4.410 4.320 0.002 0.000 0.197 69 K C 1.231 177.804 176.600 -0.044 0.000 1.043 69 K CA 0.661 56.923 56.287 -0.043 0.000 0.944 69 K CB -0.433 32.040 32.500 -0.045 0.000 0.770 69 K HN 0.532 nan 8.250 nan 0.000 0.480 70 L N 0.338 121.543 121.223 -0.029 0.000 2.857 70 L HA 0.065 4.407 4.340 0.002 0.000 0.249 70 L C 0.508 177.368 176.870 -0.016 0.000 1.172 70 L CA -0.162 54.665 54.840 -0.022 0.000 0.980 70 L CB 0.284 42.337 42.059 -0.009 0.000 1.299 70 L HN -0.102 nan 8.230 nan 0.000 0.535 71 D N 0.068 120.457 120.400 -0.018 0.000 2.378 71 D HA -0.091 4.550 4.640 0.002 0.000 0.222 71 D C 1.752 178.044 176.300 -0.014 0.000 0.980 71 D CA 0.958 54.950 54.000 -0.013 0.000 0.907 71 D CB 0.256 41.049 40.800 -0.012 0.000 0.899 71 D HN 0.324 nan 8.370 nan 0.000 0.527 72 S N -0.779 114.908 115.700 -0.022 0.000 2.568 72 S HA 0.466 4.937 4.470 0.002 0.000 0.232 72 S C 0.836 175.426 174.600 -0.017 0.000 0.975 72 S CA -0.101 58.085 58.200 -0.023 0.000 0.949 72 S CB 0.917 64.093 63.200 -0.039 0.000 0.829 72 S HN 0.194 nan 8.310 nan 0.000 0.479 73 G N 1.108 109.903 108.800 -0.008 0.000 2.404 73 G HA2 0.102 4.063 3.960 0.002 0.000 0.230 73 G HA3 0.102 4.063 3.960 0.002 0.000 0.230 73 G C -0.306 174.601 174.900 0.011 0.000 1.516 73 G CA -0.905 44.199 45.100 0.006 0.000 1.026 73 G HN 0.121 nan 8.290 nan 0.000 0.660 74 K N 0.288 120.703 120.400 0.024 0.000 2.379 74 K HA 0.094 4.415 4.320 0.002 0.000 0.194 74 K C 0.821 177.452 176.600 0.053 0.000 1.031 74 K CA 0.082 56.387 56.287 0.029 0.000 1.037 74 K CB 0.862 33.376 32.500 0.024 0.000 0.824 74 K HN 0.537 nan 8.250 nan 0.000 0.516 75 E N 2.014 122.259 120.200 0.076 0.000 2.194 75 E HA 0.133 4.484 4.350 0.002 0.000 0.284 75 E C -1.004 175.706 176.600 0.183 0.000 1.035 75 E CA -0.226 56.254 56.400 0.134 0.000 0.836 75 E CB 0.517 30.310 29.700 0.155 0.000 1.070 75 E HN 0.100 nan 8.360 nan 0.000 0.401 76 L N 6.816 128.144 121.223 0.175 0.000 2.283 76 L HA 0.431 4.772 4.340 0.002 0.000 0.281 76 L C -0.378 176.611 176.870 0.199 0.000 1.033 76 L CA -0.558 54.339 54.840 0.096 0.000 0.848 76 L CB 0.153 42.266 42.059 0.091 0.000 1.226 76 L HN 0.666 nan 8.230 nan 0.000 0.429 77 H N 1.699 120.748 119.070 -0.034 0.000 2.948 77 H HA 0.704 5.261 4.556 0.002 0.000 0.315 77 H C -1.435 173.881 175.328 -0.021 0.000 1.360 77 H CA -0.998 55.063 56.048 0.022 0.000 1.125 77 H CB 1.397 31.198 29.762 0.064 0.000 1.844 77 H HN 0.264 nan 8.280 nan 0.000 0.529 78 I N 0.822 121.383 120.570 -0.015 0.000 2.603 78 I HA 0.355 4.526 4.170 0.002 0.000 0.300 78 I C -0.693 175.444 176.117 0.033 0.000 1.017 78 I CA -0.663 60.589 61.300 -0.080 0.000 1.098 78 I CB 2.005 39.999 38.000 -0.011 0.000 1.279 78 I HN 0.601 nan 8.210 nan 0.000 0.437 79 N N 5.582 124.260 118.700 -0.038 0.000 2.296 79 N HA 0.567 5.308 4.740 0.002 0.000 0.294 79 N C -1.485 174.012 175.510 -0.021 0.000 1.033 79 N CA -0.700 52.358 53.050 0.013 0.000 0.839 79 N CB 2.276 40.696 38.487 -0.112 0.000 1.395 79 N HN 0.317 nan 8.380 nan 0.000 0.479 80 L N 3.804 125.060 121.223 0.055 0.000 2.287 80 L HA 0.566 4.907 4.340 0.002 0.000 0.287 80 L C -0.663 176.247 176.870 0.068 0.000 1.022 80 L CA -0.536 54.333 54.840 0.049 0.000 0.814 80 L CB 1.099 43.203 42.059 0.075 0.000 1.217 80 L HN 0.456 nan 8.230 nan 0.000 0.420 81 I N 5.523 126.100 120.570 0.012 0.000 2.495 81 I HA 0.301 4.472 4.170 0.002 0.000 0.277 81 I C -2.281 173.859 176.117 0.038 0.000 1.045 81 I CA -1.688 59.626 61.300 0.023 0.000 1.135 81 I CB 1.853 39.794 38.000 -0.098 0.000 1.241 81 I HN 0.330 nan 8.210 nan 0.000 0.469 82 P HA 0.157 nan 4.420 nan 0.000 0.282 82 P C -0.960 176.371 177.300 0.052 0.000 1.249 82 P CA -0.420 62.718 63.100 0.065 0.000 0.806 82 P CB 1.445 33.196 31.700 0.084 0.000 0.984 83 N N 2.326 121.045 118.700 0.033 0.000 2.653 83 N HA 0.070 4.811 4.740 0.002 0.000 0.261 83 N C 0.630 176.154 175.510 0.023 0.000 1.216 83 N CA -0.275 52.791 53.050 0.026 0.000 0.784 83 N CB 0.943 39.435 38.487 0.009 0.000 1.327 83 N HN 0.186 nan 8.380 nan 0.000 0.539 84 K N 1.230 121.648 120.400 0.030 0.000 2.152 84 K HA -0.185 4.136 4.320 0.002 0.000 0.206 84 K C 1.128 177.743 176.600 0.025 0.000 1.048 84 K CA 1.538 57.841 56.287 0.028 0.000 0.933 84 K CB 0.337 32.853 32.500 0.028 0.000 0.721 84 K HN 0.448 nan 8.250 nan 0.000 0.447 85 Q N 0.935 120.749 119.800 0.024 0.000 2.050 85 Q HA -0.136 4.205 4.340 0.002 0.000 0.202 85 Q C 1.342 177.358 176.000 0.026 0.000 0.980 85 Q CA 1.587 57.405 55.803 0.024 0.000 0.840 85 Q CB -0.045 28.707 28.738 0.024 0.000 0.898 85 Q HN 0.314 nan 8.270 nan 0.000 0.424 86 D N -0.560 119.853 120.400 0.021 0.000 2.350 86 D HA 0.026 4.667 4.640 0.002 0.000 0.213 86 D C -0.137 176.174 176.300 0.018 0.000 1.031 86 D CA 0.039 54.053 54.000 0.023 0.000 0.861 86 D CB 0.162 40.965 40.800 0.005 0.000 0.926 86 D HN 0.153 nan 8.370 nan 0.000 0.520 87 R N 1.253 121.762 120.500 0.015 0.000 3.267 87 R HA -0.156 4.185 4.340 0.002 0.000 0.254 87 R C -1.074 175.217 176.300 -0.014 0.000 0.993 87 R CA 0.925 57.036 56.100 0.018 0.000 0.670 87 R CB -2.218 28.103 30.300 0.036 0.000 1.125 87 R HN 0.330 nan 8.270 nan 0.000 0.434 88 T N -1.497 113.030 114.554 -0.044 0.000 2.921 88 T HA 0.549 4.900 4.350 0.002 0.000 0.297 88 T C -0.564 174.101 174.700 -0.058 0.000 1.013 88 T CA -1.112 60.921 62.100 -0.111 0.000 0.990 88 T CB 2.004 70.727 68.868 -0.242 0.000 1.023 88 T HN 0.164 nan 8.240 nan 0.000 0.447 89 L N 2.916 124.111 121.223 -0.046 0.000 2.282 89 L HA 0.743 5.084 4.340 0.002 0.000 0.288 89 L C -0.479 176.381 176.870 -0.017 0.000 1.033 89 L CA 0.126 54.973 54.840 0.011 0.000 0.807 89 L CB 1.645 43.751 42.059 0.078 0.000 1.209 89 L HN 0.946 nan 8.230 nan 0.000 0.423 90 T N 6.291 120.837 114.554 -0.013 0.000 2.809 90 T HA 0.591 4.942 4.350 0.002 0.000 0.284 90 T C -0.506 174.180 174.700 -0.024 0.000 0.992 90 T CA -0.138 61.944 62.100 -0.029 0.000 0.957 90 T CB 0.793 69.628 68.868 -0.055 0.000 0.942 90 T HN 0.308 nan 8.240 nan 0.000 0.439 91 I N 3.480 124.041 120.570 -0.015 0.000 2.321 91 I HA 0.450 4.622 4.170 0.002 0.000 0.291 91 I C -0.185 175.901 176.117 -0.052 0.000 0.998 91 I CA -0.614 60.670 61.300 -0.027 0.000 1.227 91 I CB 1.293 39.285 38.000 -0.014 0.000 1.368 91 I HN 0.299 nan 8.210 nan 0.000 0.466 92 V N 5.698 125.560 119.914 -0.087 0.000 2.540 92 V HA 0.599 4.720 4.120 0.002 0.000 0.302 92 V C -0.709 175.286 176.094 -0.166 0.000 1.035 92 V CA -0.574 61.653 62.300 -0.121 0.000 0.873 92 V CB 1.957 33.687 31.823 -0.155 0.000 0.992 92 V HN 0.910 nan 8.190 nan 0.000 0.428 93 D N 1.274 121.571 120.400 -0.172 0.000 2.523 93 D HA 0.536 5.177 4.640 0.002 0.000 0.236 93 D C 0.113 176.273 176.300 -0.233 0.000 1.094 93 D CA -0.392 53.470 54.000 -0.230 0.000 0.942 93 D CB 2.000 42.687 40.800 -0.187 0.000 1.447 93 D HN 0.488 nan 8.370 nan 0.000 0.479 94 T N -2.139 112.252 114.554 -0.272 0.000 3.275 94 T HA 0.528 4.879 4.350 0.002 0.000 0.265 94 T C 0.920 175.520 174.700 -0.166 0.000 0.978 94 T CA -0.476 61.506 62.100 -0.196 0.000 0.923 94 T CB -0.233 68.528 68.868 -0.179 0.000 1.126 94 T HN 0.542 nan 8.240 nan 0.000 0.538 95 G N 1.364 110.060 108.800 -0.172 0.000 2.468 95 G HA2 0.380 4.341 3.960 0.002 0.000 0.264 95 G HA3 0.380 4.341 3.960 0.002 0.000 0.264 95 G C 0.893 175.729 174.900 -0.106 0.000 1.460 95 G CA -0.457 44.551 45.100 -0.154 0.000 1.060 95 G HN 0.290 nan 8.290 nan 0.000 0.543 96 I N 0.335 120.859 120.570 -0.078 0.000 2.361 96 I HA 0.153 4.324 4.170 0.002 0.000 0.251 96 I C 1.582 177.683 176.117 -0.026 0.000 1.133 96 I CA 1.918 63.182 61.300 -0.060 0.000 1.413 96 I CB -0.857 37.151 38.000 0.013 0.000 1.073 96 I HN 1.199 nan 8.210 nan 0.000 0.424 97 G N 0.262 109.068 108.800 0.010 0.000 2.782 97 G HA2 -0.220 3.741 3.960 0.002 0.000 0.228 97 G HA3 -0.220 3.741 3.960 0.002 0.000 0.228 97 G C -0.338 174.658 174.900 0.161 0.000 1.372 97 G CA -0.016 45.120 45.100 0.060 0.000 0.862 97 G HN 0.352 nan 8.290 nan 0.000 0.547 98 M N 0.718 120.394 119.600 0.126 0.000 2.446 98 M HA 0.481 4.962 4.480 0.002 0.000 0.294 98 M C 0.617 176.932 176.300 0.024 0.000 1.158 98 M CA -0.411 54.906 55.300 0.029 0.000 0.899 98 M CB 2.619 35.176 32.600 -0.070 0.000 1.687 98 M HN 1.081 nan 8.290 nan 0.000 0.455 99 T N -1.837 112.623 114.554 -0.157 0.000 2.882 99 T HA 0.263 4.614 4.350 0.002 0.000 0.287 99 T C 0.917 175.516 174.700 -0.168 0.000 1.014 99 T CA -0.640 61.385 62.100 -0.125 0.000 1.049 99 T CB 1.487 70.202 68.868 -0.255 0.000 1.001 99 T HN 0.858 nan 8.240 nan 0.000 0.525 100 K N 0.962 121.181 120.400 -0.301 0.000 2.127 100 K HA -0.201 4.120 4.320 0.002 0.000 0.208 100 K C 2.345 178.752 176.600 -0.322 0.000 1.047 100 K CA 1.564 57.475 56.287 -0.627 0.000 0.927 100 K CB -0.861 31.036 32.500 -1.005 0.000 0.716 100 K HN 0.760 nan 8.250 nan 0.000 0.450 101 A N 1.651 124.335 122.820 -0.227 0.000 1.858 101 A HA -0.214 4.107 4.320 0.002 0.000 0.216 101 A C 1.742 179.224 177.584 -0.170 0.000 1.190 101 A CA 2.076 54.009 52.037 -0.173 0.000 0.617 101 A CB -0.713 18.206 19.000 -0.135 0.000 0.827 101 A HN 0.425 nan 8.150 nan 0.000 0.443 102 D N -0.124 120.170 120.400 -0.176 0.000 2.117 102 D HA -0.136 4.505 4.640 0.002 0.000 0.197 102 D C 1.973 178.159 176.300 -0.189 0.000 0.987 102 D CA 0.930 54.828 54.000 -0.169 0.000 0.829 102 D CB -0.488 40.208 40.800 -0.175 0.000 0.961 102 D HN 0.396 nan 8.370 nan 0.000 0.460 103 L N 0.611 121.718 121.223 -0.192 0.000 1.970 103 L HA -0.201 4.140 4.340 0.002 0.000 0.212 103 L C 2.468 179.215 176.870 -0.205 0.000 1.071 103 L CA 1.283 55.997 54.840 -0.209 0.000 0.751 103 L CB -0.270 41.717 42.059 -0.121 0.000 0.889 103 L HN 0.010 nan 8.230 nan 0.000 0.432 104 I N -0.429 120.060 120.570 -0.135 0.000 2.142 104 I HA -0.363 3.808 4.170 0.002 0.000 0.240 104 I C 2.367 178.405 176.117 -0.132 0.000 1.078 104 I CA 1.802 63.042 61.300 -0.100 0.000 1.343 104 I CB -0.556 37.298 38.000 -0.244 0.000 1.046 104 I HN 0.454 nan 8.210 nan 0.000 0.405 105 N N 0.897 119.510 118.700 -0.145 0.000 2.028 105 N HA -0.210 4.531 4.740 0.002 0.000 0.194 105 N C 1.663 177.113 175.510 -0.099 0.000 1.050 105 N CA 1.386 54.373 53.050 -0.105 0.000 0.848 105 N CB -0.032 38.396 38.487 -0.100 0.000 1.038 105 N HN 0.270 nan 8.380 nan 0.000 0.423 106 N N 0.603 119.217 118.700 -0.143 0.000 2.184 106 N HA -0.158 4.583 4.740 0.002 0.000 0.190 106 N C 0.683 176.097 175.510 -0.160 0.000 1.011 106 N CA 0.980 53.937 53.050 -0.156 0.000 0.867 106 N CB -0.167 38.190 38.487 -0.217 0.000 0.993 106 N HN 0.262 nan 8.380 nan 0.000 0.433 107 L N -1.262 119.826 121.223 -0.225 0.000 2.872 107 L HA 0.350 4.691 4.340 0.002 0.000 0.245 107 L C 1.547 178.483 176.870 0.111 0.000 1.211 107 L CA 0.071 54.827 54.840 -0.141 0.000 1.013 107 L CB 0.610 42.317 42.059 -0.586 0.000 1.326 107 L HN 0.036 nan 8.230 nan 0.000 0.525 108 G N -2.614 106.240 108.800 0.090 0.000 3.531 108 G HA2 0.063 4.024 3.960 0.002 0.000 0.212 108 G HA3 0.063 4.024 3.960 0.002 0.000 0.212 108 G C 0.682 175.659 174.900 0.129 0.000 1.146 108 G CA 0.773 45.995 45.100 0.203 0.000 0.916 108 G HN 0.186 nan 8.290 nan 0.000 0.637 109 T N -0.158 114.434 114.554 0.064 0.000 2.589 109 T HA 0.348 4.699 4.350 0.002 0.000 0.178 109 T C 0.558 175.283 174.700 0.042 0.000 0.708 109 T CA -0.292 61.830 62.100 0.038 0.000 1.734 109 T CB -0.201 68.668 68.868 0.001 0.000 2.792 109 T HN -0.067 nan 8.240 nan 0.000 0.406 110 I N 2.355 122.939 120.570 0.024 0.000 2.943 110 I HA 0.263 4.434 4.170 0.002 0.000 0.296 110 I C 0.823 176.977 176.117 0.062 0.000 1.220 110 I CA 1.331 62.651 61.300 0.033 0.000 1.409 110 I CB -0.148 37.863 38.000 0.018 0.000 1.374 110 I HN 0.821 nan 8.210 nan 0.000 0.545 111 A N 6.303 129.154 122.820 0.052 0.000 3.561 111 A HA -0.115 4.206 4.320 0.002 0.000 0.203 111 A C 1.826 179.406 177.584 -0.006 0.000 1.306 111 A CA 0.273 52.328 52.037 0.030 0.000 1.194 111 A CB -0.879 18.144 19.000 0.039 0.000 0.807 111 A HN 0.516 nan 8.150 nan 0.000 0.394 112 K N 1.569 121.978 120.400 0.015 0.000 2.127 112 K HA -0.133 4.188 4.320 0.002 0.000 0.208 112 K C 1.912 178.511 176.600 -0.002 0.000 1.047 112 K CA 2.356 58.648 56.287 0.008 0.000 0.927 112 K CB -0.357 32.157 32.500 0.024 0.000 0.716 112 K HN 0.615 nan 8.250 nan 0.000 0.450 113 S N -0.902 114.806 115.700 0.012 0.000 2.288 113 S HA 0.027 4.498 4.470 0.002 0.000 0.198 113 S C 1.969 176.581 174.600 0.019 0.000 1.021 113 S CA 0.841 59.052 58.200 0.017 0.000 0.973 113 S CB -1.034 62.187 63.200 0.034 0.000 0.946 113 S HN 0.496 nan 8.310 nan 0.000 0.470 114 G N 1.601 110.436 108.800 0.060 0.000 2.624 114 G HA2 -0.330 3.631 3.960 0.002 0.000 0.221 114 G HA3 -0.330 3.631 3.960 0.002 0.000 0.221 114 G C 1.466 176.386 174.900 0.032 0.000 1.169 114 G CA 2.061 47.224 45.100 0.105 0.000 0.771 114 G HN 0.495 nan 8.290 nan 0.000 0.598 115 T N 0.233 114.788 114.554 0.001 0.000 2.597 115 T HA -0.193 4.158 4.350 0.002 0.000 0.267 115 T C 2.238 176.900 174.700 -0.064 0.000 1.053 115 T CA 1.946 64.018 62.100 -0.046 0.000 1.165 115 T CB -0.245 68.534 68.868 -0.147 0.000 0.863 115 T HN 0.483 nan 8.240 nan 0.000 0.427 116 K N 0.715 121.067 120.400 -0.081 0.000 2.002 116 K HA -0.075 4.246 4.320 0.002 0.000 0.209 116 K C 2.551 179.053 176.600 -0.164 0.000 1.048 116 K CA 1.330 57.554 56.287 -0.104 0.000 0.930 116 K CB -0.443 32.014 32.500 -0.071 0.000 0.714 116 K HN 0.263 nan 8.250 nan 0.000 0.438 117 A N 1.048 123.768 122.820 -0.167 0.000 1.884 117 A HA -0.245 4.076 4.320 0.002 0.000 0.219 117 A C 2.072 179.276 177.584 -0.634 0.000 1.197 117 A CA 1.945 53.816 52.037 -0.276 0.000 0.637 117 A CB -1.094 17.819 19.000 -0.144 0.000 0.827 117 A HN 0.584 nan 8.150 nan 0.000 0.450 118 F N 0.070 119.421 119.950 -1.000 0.000 2.171 118 F HA -0.132 4.395 4.527 0.002 0.000 0.300 118 F C 2.286 177.794 175.800 -0.487 0.000 1.090 118 F CA 1.869 59.196 58.000 -1.121 0.000 1.293 118 F CB -0.316 38.322 39.000 -0.603 0.000 1.013 118 F HN 0.170 nan 8.300 nan 0.000 0.486 119 M N -0.227 119.093 119.600 -0.466 0.000 2.175 119 M HA -0.174 4.307 4.480 0.002 0.000 0.264 119 M C 2.004 178.085 176.300 -0.365 0.000 1.063 119 M CA 1.673 56.714 55.300 -0.431 0.000 1.119 119 M CB -0.518 31.940 32.600 -0.237 0.000 1.377 119 M HN 0.175 nan 8.290 nan 0.000 0.415 120 E N 0.594 120.613 120.200 -0.302 0.000 2.072 120 E HA -0.133 4.218 4.350 0.002 0.000 0.191 120 E C 2.063 178.528 176.600 -0.226 0.000 0.985 120 E CA 1.214 57.486 56.400 -0.214 0.000 0.801 120 E CB -0.165 29.440 29.700 -0.158 0.000 0.750 120 E HN 0.494 nan 8.360 nan 0.000 0.452 121 A N 1.154 123.788 122.820 -0.311 0.000 2.019 121 A HA -0.125 4.196 4.320 0.002 0.000 0.219 121 A C 2.127 179.567 177.584 -0.239 0.000 1.164 121 A CA 0.845 52.763 52.037 -0.198 0.000 0.644 121 A CB -0.440 18.497 19.000 -0.105 0.000 0.805 121 A HN 0.118 nan 8.150 nan 0.000 0.449 122 L N -0.658 120.312 121.223 -0.422 0.000 2.023 122 L HA -0.243 4.098 4.340 0.002 0.000 0.205 122 L C 2.991 179.737 176.870 -0.206 0.000 1.073 122 L CA 1.821 56.437 54.840 -0.373 0.000 0.745 122 L CB -0.750 41.016 42.059 -0.490 0.000 0.900 122 L HN 0.707 nan 8.230 nan 0.000 0.435 123 Q N 0.814 120.504 119.800 -0.185 0.000 2.124 123 Q HA -0.144 4.197 4.340 0.002 0.000 0.202 123 Q C 1.887 177.837 176.000 -0.083 0.000 0.977 123 Q CA 1.838 57.571 55.803 -0.116 0.000 0.850 123 Q CB -0.464 28.210 28.738 -0.106 0.000 0.901 123 Q HN 0.338 nan 8.270 nan 0.000 0.429 124 A N -0.449 122.320 122.820 -0.085 0.000 2.235 124 A HA 0.480 4.801 4.320 0.002 0.000 0.208 124 A C 1.428 178.995 177.584 -0.029 0.000 1.172 124 A CA 0.833 52.843 52.037 -0.046 0.000 0.786 124 A CB -0.473 18.506 19.000 -0.034 0.000 0.804 124 A HN 0.737 nan 8.150 nan 0.000 0.479 125 G N -1.329 107.444 108.800 -0.044 0.000 2.650 125 G HA2 0.308 4.269 3.960 0.002 0.000 0.193 125 G HA3 0.308 4.269 3.960 0.002 0.000 0.193 125 G C 0.689 175.578 174.900 -0.019 0.000 2.403 125 G CA 0.107 45.194 45.100 -0.020 0.000 1.493 125 G HN 1.676 nan 8.290 nan 0.000 0.459 126 A N 1.665 124.491 122.820 0.010 0.000 2.603 126 A HA 0.336 4.657 4.320 0.002 0.000 0.228 126 A C 0.586 178.175 177.584 0.009 0.000 1.118 126 A CA 1.772 53.838 52.037 0.048 0.000 0.921 126 A CB -0.358 18.720 19.000 0.129 0.000 0.938 126 A HN 1.543 nan 8.150 nan 0.000 0.475 127 D N 0.598 121.036 120.400 0.063 0.000 2.326 127 D HA 0.387 5.028 4.640 0.002 0.000 0.248 127 D C 1.145 177.478 176.300 0.056 0.000 1.001 127 D CA -0.626 53.385 54.000 0.019 0.000 0.961 127 D CB 0.602 41.458 40.800 0.093 0.000 1.183 127 D HN 0.384 nan 8.370 nan 0.000 0.502 128 I N 0.582 121.051 120.570 -0.169 0.000 2.290 128 I HA -0.354 3.817 4.170 0.002 0.000 0.253 128 I C 2.291 178.448 176.117 0.066 0.000 1.112 128 I CA 1.934 63.185 61.300 -0.081 0.000 1.377 128 I CB -0.602 36.979 38.000 -0.699 0.000 1.060 128 I HN 0.473 nan 8.210 nan 0.000 0.428 129 S N 0.443 116.195 115.700 0.086 0.000 2.584 129 S HA -0.067 4.404 4.470 0.002 0.000 0.240 129 S C 1.638 176.293 174.600 0.093 0.000 0.975 129 S CA 0.760 59.040 58.200 0.132 0.000 0.949 129 S CB -0.360 62.955 63.200 0.193 0.000 0.761 129 S HN 0.501 nan 8.310 nan 0.000 0.536 130 M N 0.125 119.822 119.600 0.161 0.000 2.371 130 M HA 0.378 4.859 4.480 0.002 0.000 0.246 130 M C 1.727 178.044 176.300 0.030 0.000 1.103 130 M CA -0.022 55.359 55.300 0.135 0.000 1.010 130 M CB -0.197 32.548 32.600 0.242 0.000 1.457 130 M HN 0.309 nan 8.290 nan 0.000 0.486 131 I N 1.087 121.532 120.570 -0.208 0.000 2.182 131 I HA -0.316 3.855 4.170 0.002 0.000 0.248 131 I C 2.106 178.014 176.117 -0.349 0.000 1.073 131 I CA 1.867 62.645 61.300 -0.871 0.000 1.335 131 I CB -0.145 37.361 38.000 -0.823 0.000 1.031 131 I HN 0.403 nan 8.210 nan 0.000 0.420 132 G N -0.618 108.066 108.800 -0.193 0.000 2.470 132 G HA2 -0.258 3.703 3.960 0.002 0.000 0.220 132 G HA3 -0.258 3.703 3.960 0.002 0.000 0.220 132 G C 1.419 176.231 174.900 -0.146 0.000 1.121 132 G CA 0.497 45.520 45.100 -0.127 0.000 0.766 132 G HN 0.547 nan 8.290 nan 0.000 0.553 133 Q N -0.877 118.780 119.800 -0.238 0.000 2.369 133 Q HA 0.045 4.386 4.340 0.002 0.000 0.206 133 Q C 0.701 176.392 176.000 -0.514 0.000 0.963 133 Q CA 0.483 56.047 55.803 -0.399 0.000 0.894 133 Q CB 0.002 28.413 28.738 -0.545 0.000 0.965 133 Q HN 0.592 nan 8.270 nan 0.000 0.475 134 F N -0.435 119.486 119.950 -0.048 0.000 2.730 134 F HA 0.317 4.845 4.527 0.001 0.000 0.295 134 F C 1.220 177.006 175.800 -0.022 0.000 1.143 134 F CA -0.116 57.877 58.000 -0.012 0.000 1.367 134 F CB 0.376 39.397 39.000 0.035 0.000 0.970 134 F HN -0.002 nan 8.300 nan 0.000 0.514 135 G N 1.027 109.859 108.800 0.053 0.000 2.296 135 G HA2 -0.280 3.681 3.960 0.002 0.000 0.282 135 G HA3 -0.280 3.681 3.960 0.002 0.000 0.282 135 G C 0.551 175.495 174.900 0.074 0.000 1.014 135 G CA 0.872 45.996 45.100 0.041 0.000 0.812 135 G HN 0.809 nan 8.290 nan 0.000 0.508 136 V N -3.769 116.200 119.914 0.091 0.000 2.967 136 V HA 0.695 4.816 4.120 0.002 0.000 0.364 136 V C 1.716 177.896 176.094 0.143 0.000 1.373 136 V CA 0.804 63.217 62.300 0.187 0.000 1.193 136 V CB 0.026 32.004 31.823 0.257 0.000 1.236 136 V HN 0.730 nan 8.190 nan 0.000 0.582 137 G N 1.019 109.834 108.800 0.025 0.000 2.469 137 G HA2 -0.314 3.647 3.960 0.002 0.000 0.219 137 G HA3 -0.314 3.647 3.960 0.002 0.000 0.219 137 G C 1.104 176.009 174.900 0.009 0.000 1.150 137 G CA 1.433 46.519 45.100 -0.023 0.000 0.763 137 G HN 0.665 nan 8.290 nan 0.000 0.561 138 F N 1.194 121.048 119.950 -0.159 0.000 2.079 138 F HA -0.321 4.207 4.527 0.002 0.000 0.296 138 F C 2.369 178.030 175.800 -0.231 0.000 1.084 138 F CA 1.942 59.780 58.000 -0.270 0.000 1.236 138 F CB -0.519 38.183 39.000 -0.497 0.000 0.984 138 F HN 0.248 nan 8.300 nan 0.000 0.488 139 Y N 0.710 121.008 120.300 -0.004 0.000 2.465 139 Y HA -0.196 4.355 4.550 0.001 0.000 0.289 139 Y C 2.855 178.724 175.900 -0.052 0.000 1.150 139 Y CA 1.162 59.245 58.100 -0.028 0.000 1.293 139 Y CB -1.317 37.194 38.460 0.085 0.000 0.977 139 Y HN 0.294 nan 8.280 nan 0.000 0.556 140 S N -0.390 115.308 115.700 -0.003 0.000 2.474 140 S HA -0.151 4.320 4.470 0.002 0.000 0.235 140 S C 2.200 176.765 174.600 -0.059 0.000 0.997 140 S CA 0.554 58.760 58.200 0.009 0.000 0.949 140 S CB -0.550 62.657 63.200 0.012 0.000 0.766 140 S HN 0.381 nan 8.310 nan 0.000 0.517 141 A N 0.679 123.352 122.820 -0.244 0.000 2.024 141 A HA -0.004 4.317 4.320 0.002 0.000 0.220 141 A C 1.698 178.991 177.584 -0.486 0.000 1.164 141 A CA 1.141 52.924 52.037 -0.424 0.000 0.643 141 A CB -1.098 17.505 19.000 -0.661 0.000 0.806 141 A HN 0.652 nan 8.150 nan 0.000 0.451 142 Y N -0.054 120.133 120.300 -0.188 0.000 2.632 142 Y HA 0.060 4.611 4.550 0.002 0.000 0.301 142 Y C 1.798 177.646 175.900 -0.086 0.000 1.172 142 Y CA 0.399 58.437 58.100 -0.104 0.000 1.328 142 Y CB -0.410 38.031 38.460 -0.031 0.000 1.016 142 Y HN 0.237 nan 8.280 nan 0.000 0.529 143 L N -0.928 120.271 121.223 -0.041 0.000 2.109 143 L HA -0.108 4.233 4.340 0.002 0.000 0.207 143 L C 1.913 178.730 176.870 -0.089 0.000 1.086 143 L CA 1.200 56.032 54.840 -0.013 0.000 0.760 143 L CB -0.281 41.790 42.059 0.020 0.000 0.910 143 L HN 0.245 nan 8.230 nan 0.000 0.437 144 V N -4.722 115.011 119.914 -0.301 0.000 3.477 144 V HA 0.546 4.667 4.120 0.002 0.000 0.297 144 V C 0.447 176.381 176.094 -0.267 0.000 1.433 144 V CA -0.086 62.018 62.300 -0.326 0.000 1.052 144 V CB 0.026 31.431 31.823 -0.698 0.000 0.895 144 V HN 0.119 nan 8.190 nan 0.000 0.438 145 A N 0.936 123.604 122.820 -0.253 0.000 2.401 145 A HA 0.754 5.075 4.320 0.002 0.000 0.310 145 A C 0.640 178.209 177.584 -0.025 0.000 1.075 145 A CA 0.036 51.970 52.037 -0.172 0.000 0.746 145 A CB 1.557 20.381 19.000 -0.294 0.000 1.277 145 A HN 0.476 nan 8.150 nan 0.000 0.425 146 E N 0.955 121.188 120.200 0.055 0.000 2.340 146 E HA 0.153 4.504 4.350 0.002 0.000 0.194 146 E C 0.423 177.138 176.600 0.191 0.000 0.996 146 E CA 0.428 56.907 56.400 0.131 0.000 0.869 146 E CB 0.273 30.028 29.700 0.091 0.000 0.835 146 E HN 0.445 nan 8.360 nan 0.000 0.493 147 K N 0.912 121.395 120.400 0.139 0.000 2.525 147 K HA 0.390 4.711 4.320 0.002 0.000 0.254 147 K C -1.904 174.792 176.600 0.159 0.000 0.934 147 K CA -0.688 55.690 56.287 0.151 0.000 0.802 147 K CB 2.620 35.089 32.500 -0.052 0.000 1.295 147 K HN -0.047 nan 8.250 nan 0.000 0.433 148 V N 2.695 122.735 119.914 0.211 0.000 2.487 148 V HA 0.427 4.548 4.120 0.002 0.000 0.298 148 V C -0.568 175.791 176.094 0.441 0.000 1.028 148 V CA -0.653 61.788 62.300 0.236 0.000 0.860 148 V CB 1.831 33.677 31.823 0.037 0.000 0.991 148 V HN 0.842 nan 8.190 nan 0.000 0.427 149 T N 4.219 119.025 114.554 0.420 0.000 2.797 149 T HA 0.628 4.979 4.350 0.002 0.000 0.279 149 T C -0.521 174.419 174.700 0.400 0.000 0.991 149 T CA -0.359 61.990 62.100 0.414 0.000 0.979 149 T CB 1.689 70.773 68.868 0.361 0.000 0.943 149 T HN 0.361 nan 8.240 nan 0.000 0.444 150 V N 5.106 125.309 119.914 0.481 0.000 2.448 150 V HA 0.497 4.618 4.120 0.002 0.000 0.295 150 V C -0.576 175.662 176.094 0.240 0.000 1.025 150 V CA -0.902 61.584 62.300 0.309 0.000 0.859 150 V CB 1.541 33.480 31.823 0.194 0.000 0.988 150 V HN 0.717 nan 8.190 nan 0.000 0.431 151 I N 3.785 124.443 120.570 0.146 0.000 2.404 151 I HA 0.626 4.797 4.170 0.002 0.000 0.293 151 I C 0.118 176.283 176.117 0.080 0.000 0.992 151 I CA 0.054 61.427 61.300 0.121 0.000 1.149 151 I CB 1.691 39.740 38.000 0.082 0.000 1.315 151 I HN 0.670 nan 8.210 nan 0.000 0.446 152 T N 5.220 119.836 114.554 0.103 0.000 2.894 152 T HA 0.582 4.933 4.350 0.002 0.000 0.309 152 T C -1.264 173.500 174.700 0.107 0.000 1.208 152 T CA -0.623 61.524 62.100 0.079 0.000 1.016 152 T CB 1.767 70.671 68.868 0.060 0.000 1.192 152 T HN 0.547 nan 8.240 nan 0.000 0.491 153 K N 2.497 122.944 120.400 0.078 0.000 2.637 153 K HA 0.468 4.789 4.320 0.002 0.000 0.248 153 K C -1.605 175.051 176.600 0.094 0.000 0.971 153 K CA -0.607 55.728 56.287 0.080 0.000 0.858 153 K CB 0.750 33.261 32.500 0.020 0.000 1.170 153 K HN 0.764 nan 8.250 nan 0.000 0.443 154 H N 2.863 121.961 119.070 0.047 0.000 2.472 154 H HA 0.382 4.939 4.556 0.002 0.000 0.335 154 H C 0.796 176.138 175.328 0.024 0.000 1.136 154 H CA -0.152 55.913 56.048 0.028 0.000 1.264 154 H CB 1.196 30.980 29.762 0.037 0.000 1.486 154 H HN 0.671 nan 8.280 nan 0.000 0.517 155 N N 2.358 120.817 118.700 -0.401 0.000 2.133 155 N HA -0.206 4.535 4.740 0.002 0.000 0.193 155 N C 0.585 176.108 175.510 0.022 0.000 1.012 155 N CA 1.789 54.729 53.050 -0.183 0.000 0.871 155 N CB 0.057 38.392 38.487 -0.254 0.000 1.011 155 N HN 0.696 nan 8.380 nan 0.000 0.435 156 D N 0.026 120.564 120.400 0.231 0.000 2.214 156 D HA -0.027 4.614 4.640 0.002 0.000 0.217 156 D C 0.735 177.134 176.300 0.165 0.000 0.973 156 D CA 0.500 54.622 54.000 0.204 0.000 0.880 156 D CB -0.433 40.510 40.800 0.238 0.000 1.031 156 D HN 0.174 nan 8.370 nan 0.000 0.468 157 D N 0.616 121.148 120.400 0.220 0.000 2.314 157 D HA 0.106 4.748 4.640 0.002 0.000 0.252 157 D C 0.355 176.744 176.300 0.149 0.000 1.295 157 D CA 0.194 54.321 54.000 0.211 0.000 0.995 157 D CB 1.025 42.005 40.800 0.299 0.000 1.125 157 D HN -0.063 nan 8.370 nan 0.000 0.537 158 E N -0.663 119.599 120.200 0.102 0.000 2.601 158 E HA 0.213 4.564 4.350 0.002 0.000 0.250 158 E C -0.546 175.894 176.600 -0.268 0.000 1.099 158 E CA -0.595 55.713 56.400 -0.153 0.000 0.968 158 E CB 0.784 30.292 29.700 -0.321 0.000 1.290 158 E HN 0.201 nan 8.360 nan 0.000 0.505 159 Q N 0.952 120.553 119.800 -0.332 0.000 2.322 159 Q HA 0.213 4.554 4.340 0.002 0.000 0.256 159 Q C -1.651 174.147 176.000 -0.337 0.000 0.960 159 Q CA -0.096 55.584 55.803 -0.204 0.000 0.934 159 Q CB 0.343 29.019 28.738 -0.103 0.000 1.200 159 Q HN 0.344 nan 8.270 nan 0.000 0.435 160 Y N 0.937 121.278 120.300 0.068 0.000 2.587 160 Y HA 0.708 5.259 4.550 0.002 0.000 0.337 160 Y C -0.167 175.803 175.900 0.117 0.000 1.065 160 Y CA -1.101 57.054 58.100 0.092 0.000 1.126 160 Y CB 2.024 40.547 38.460 0.106 0.000 1.279 160 Y HN 0.611 nan 8.280 nan 0.000 0.489 161 A N 1.408 124.423 122.820 0.323 0.000 2.340 161 A HA 0.451 4.772 4.320 0.002 0.000 0.297 161 A C -1.862 175.918 177.584 0.326 0.000 1.195 161 A CA -0.513 51.687 52.037 0.271 0.000 0.769 161 A CB 0.085 19.195 19.000 0.184 0.000 1.163 161 A HN 0.828 nan 8.150 nan 0.000 0.472 162 W N 2.454 123.848 121.300 0.157 0.000 2.438 162 W HA 0.653 5.314 4.660 0.002 0.000 0.324 162 W C -0.109 176.529 176.519 0.199 0.000 1.119 162 W CA -0.051 57.398 57.345 0.174 0.000 1.221 162 W CB 0.798 30.305 29.460 0.078 0.000 1.253 162 W HN 0.726 nan 8.180 nan 0.000 0.555 163 E N 4.128 124.063 120.200 -0.442 0.000 2.378 163 E HA 0.404 4.755 4.350 0.002 0.000 0.283 163 E C -1.911 174.326 176.600 -0.605 0.000 0.979 163 E CA -0.492 55.700 56.400 -0.346 0.000 0.795 163 E CB 1.973 31.641 29.700 -0.053 0.000 1.221 163 E HN 0.350 nan 8.360 nan 0.000 0.428 164 S N 1.552 117.072 115.700 -0.301 0.000 2.565 164 S HA 0.478 4.949 4.470 0.002 0.000 0.269 164 S C -1.261 173.479 174.600 0.233 0.000 1.153 164 S CA -0.414 57.774 58.200 -0.019 0.000 0.835 164 S CB 1.883 65.170 63.200 0.146 0.000 1.122 164 S HN 0.278 nan 8.310 nan 0.000 0.462 165 S N 2.065 117.874 115.700 0.181 0.000 2.668 165 S HA 0.553 5.024 4.470 0.002 0.000 0.244 165 S C 0.363 175.011 174.600 0.081 0.000 1.140 165 S CA 0.179 58.490 58.200 0.185 0.000 1.134 165 S CB 0.432 63.692 63.200 0.099 0.000 0.954 165 S HN 1.892 nan 8.310 nan 0.000 0.490 166 A N 0.567 123.367 122.820 -0.032 0.000 2.704 166 A HA -0.188 4.133 4.320 0.002 0.000 0.299 166 A C 1.325 178.902 177.584 -0.012 0.000 1.507 166 A CA 1.016 52.955 52.037 -0.162 0.000 0.776 166 A CB -1.761 17.035 19.000 -0.339 0.000 1.027 166 A HN 0.786 nan 8.150 nan 0.000 0.475 167 G N -2.248 106.604 108.800 0.086 0.000 3.126 167 G HA2 0.526 4.487 3.960 0.002 0.000 0.224 167 G HA3 0.526 4.487 3.960 0.002 0.000 0.224 167 G C 1.546 176.510 174.900 0.106 0.000 1.142 167 G CA 1.426 46.569 45.100 0.072 0.000 0.759 167 G HN 2.245 nan 8.290 nan 0.000 0.550 168 G N -0.504 108.423 108.800 0.211 0.000 2.278 168 G HA2 -0.105 3.856 3.960 0.002 0.000 0.210 168 G HA3 -0.105 3.856 3.960 0.002 0.000 0.210 168 G C 0.514 175.649 174.900 0.391 0.000 1.000 168 G CA 0.628 45.885 45.100 0.262 0.000 0.635 168 G HN 1.531 nan 8.290 nan 0.000 0.495 169 S N -0.273 115.591 115.700 0.273 0.000 2.704 169 S HA 0.952 5.423 4.470 0.002 0.000 0.296 169 S C -0.650 173.917 174.600 -0.056 0.000 1.138 169 S CA -0.180 58.013 58.200 -0.012 0.000 0.875 169 S CB 2.556 65.676 63.200 -0.133 0.000 1.151 169 S HN 1.765 nan 8.310 nan 0.000 0.500 170 F N -1.331 118.357 119.950 -0.435 0.000 2.662 170 F HA 0.845 5.373 4.527 0.001 0.000 0.312 170 F C -0.767 174.808 175.800 -0.376 0.000 1.113 170 F CA -0.611 57.081 58.000 -0.513 0.000 0.951 170 F CB 1.352 39.839 39.000 -0.855 0.000 1.344 170 F HN 0.841 nan 8.300 nan 0.000 0.462 171 T N -0.130 114.289 114.554 -0.225 0.000 2.887 171 T HA 0.823 5.174 4.350 0.002 0.000 0.288 171 T C -1.462 173.253 174.700 0.024 0.000 1.021 171 T CA -0.776 61.228 62.100 -0.160 0.000 1.000 171 T CB 1.598 70.374 68.868 -0.153 0.000 1.034 171 T HN 0.765 nan 8.240 nan 0.000 0.467 172 V N 3.128 123.124 119.914 0.137 0.000 2.735 172 V HA 0.874 4.995 4.120 0.002 0.000 0.310 172 V C -0.056 176.154 176.094 0.193 0.000 1.061 172 V CA -0.967 61.487 62.300 0.258 0.000 0.913 172 V CB 1.826 33.895 31.823 0.410 0.000 1.005 172 V HN 1.229 nan 8.190 nan 0.000 0.428 173 R N 1.225 121.866 120.500 0.234 0.000 2.766 173 R HA 0.582 4.923 4.340 0.002 0.000 0.270 173 R C -1.288 175.179 176.300 0.278 0.000 1.035 173 R CA -0.740 55.484 56.100 0.207 0.000 0.911 173 R CB 1.670 32.037 30.300 0.111 0.000 1.243 173 R HN 0.465 nan 8.270 nan 0.000 0.460 174 T N 1.299 115.958 114.554 0.175 0.000 2.794 174 T HA 0.063 4.414 4.350 0.002 0.000 0.296 174 T C -0.644 174.064 174.700 0.013 0.000 0.949 174 T CA 0.064 62.180 62.100 0.028 0.000 1.101 174 T CB 0.754 69.599 68.868 -0.038 0.000 0.905 174 T HN 0.472 nan 8.240 nan 0.000 0.516 175 D N 2.335 122.727 120.400 -0.013 0.000 2.371 175 D HA 0.118 4.760 4.640 0.002 0.000 0.256 175 D C 1.537 177.829 176.300 -0.013 0.000 1.193 175 D CA -0.001 54.007 54.000 0.013 0.000 0.881 175 D CB 0.867 41.683 40.800 0.028 0.000 1.143 175 D HN 0.552 nan 8.370 nan 0.000 0.473 176 T N 0.685 115.241 114.554 0.004 0.000 2.937 176 T HA 0.134 4.485 4.350 0.002 0.000 0.260 176 T C 1.478 176.179 174.700 0.001 0.000 1.051 176 T CA 0.205 62.304 62.100 -0.002 0.000 1.141 176 T CB -0.562 68.310 68.868 0.006 0.000 0.879 176 T HN 0.354 nan 8.240 nan 0.000 0.459 177 G N 1.397 110.203 108.800 0.011 0.000 2.378 177 G HA2 0.091 4.052 3.960 0.002 0.000 0.334 177 G HA3 0.091 4.052 3.960 0.002 0.000 0.334 177 G C -0.075 174.827 174.900 0.004 0.000 1.339 177 G CA -0.567 44.540 45.100 0.011 0.000 1.158 177 G HN 0.374 nan 8.290 nan 0.000 0.636 178 E N 1.545 121.748 120.200 0.005 0.000 2.558 178 E HA 0.013 4.364 4.350 0.002 0.000 0.255 178 E C -1.597 174.999 176.600 -0.005 0.000 0.968 178 E CA -0.592 55.808 56.400 -0.000 0.000 0.939 178 E CB 0.760 30.459 29.700 -0.001 0.000 0.921 178 E HN 0.182 nan 8.360 nan 0.000 0.477 179 P HA 0.058 nan 4.420 nan 0.000 0.274 179 P C 0.069 177.361 177.300 -0.013 0.000 1.231 179 P CA 0.085 63.177 63.100 -0.014 0.000 0.790 179 P CB 0.581 32.273 31.700 -0.013 0.000 0.951 180 M N -1.028 118.562 119.600 -0.016 0.000 2.410 180 M HA 0.352 4.833 4.480 0.002 0.000 0.376 180 M C 1.068 177.356 176.300 -0.020 0.000 1.051 180 M CA 0.139 55.428 55.300 -0.019 0.000 0.949 180 M CB 0.343 32.927 32.600 -0.026 0.000 1.577 180 M HN 0.471 nan 8.290 nan 0.000 0.560 181 G N 2.730 111.519 108.800 -0.018 0.000 4.861 181 G HA2 -0.345 3.616 3.960 0.002 0.000 0.226 181 G HA3 -0.345 3.616 3.960 0.002 0.000 0.226 181 G C 0.302 175.184 174.900 -0.030 0.000 1.350 181 G CA 0.961 46.049 45.100 -0.020 0.000 1.018 181 G HN 0.686 nan 8.290 nan 0.000 0.712 182 R N -0.189 120.289 120.500 -0.038 0.000 2.604 182 R HA 0.555 4.896 4.340 0.002 0.000 0.261 182 R C -0.119 176.144 176.300 -0.063 0.000 1.080 182 R CA 0.638 56.706 56.100 -0.054 0.000 0.917 182 R CB 0.916 31.171 30.300 -0.074 0.000 1.252 182 R HN 2.272 nan 8.270 nan 0.000 0.456 183 G N 0.944 109.709 108.800 -0.059 0.000 2.343 183 G HA2 0.030 3.991 3.960 0.002 0.000 0.465 183 G HA3 0.030 3.991 3.960 0.002 0.000 0.465 183 G C -1.487 173.383 174.900 -0.050 0.000 1.282 183 G CA -0.572 44.484 45.100 -0.073 0.000 0.996 183 G HN 0.565 nan 8.290 nan 0.000 0.521 184 T N 0.239 114.753 114.554 -0.067 0.000 2.887 184 T HA 0.693 5.044 4.350 0.002 0.000 0.288 184 T C -0.386 174.283 174.700 -0.052 0.000 1.021 184 T CA -0.626 61.444 62.100 -0.050 0.000 1.000 184 T CB 2.065 70.894 68.868 -0.066 0.000 1.034 184 T HN 0.700 nan 8.240 nan 0.000 0.467 185 K N 2.291 122.679 120.400 -0.021 0.000 2.579 185 K HA 0.552 4.873 4.320 0.002 0.000 0.250 185 K C -1.523 175.093 176.600 0.027 0.000 0.952 185 K CA -0.579 55.699 56.287 -0.014 0.000 0.857 185 K CB 1.081 33.574 32.500 -0.012 0.000 1.123 185 K HN 0.380 nan 8.250 nan 0.000 0.433 186 V N 6.642 126.572 119.914 0.027 0.000 2.348 186 V HA 0.333 4.454 4.120 0.002 0.000 0.270 186 V C 0.033 176.157 176.094 0.050 0.000 1.037 186 V CA -0.600 61.747 62.300 0.078 0.000 0.872 186 V CB 0.803 32.683 31.823 0.094 0.000 1.002 186 V HN 0.677 nan 8.190 nan 0.000 0.464 187 I N 6.374 126.989 120.570 0.075 0.000 2.297 187 I HA 0.335 4.506 4.170 0.002 0.000 0.291 187 I C -0.258 175.851 176.117 -0.013 0.000 1.033 187 I CA -0.210 61.092 61.300 0.002 0.000 1.253 187 I CB 1.029 39.030 38.000 0.003 0.000 1.396 187 I HN 0.371 nan 8.210 nan 0.000 0.476 188 L N 6.949 128.116 121.223 -0.093 0.000 2.255 188 L HA 0.292 4.633 4.340 0.002 0.000 0.289 188 L C -0.423 176.351 176.870 -0.160 0.000 1.046 188 L CA -0.655 54.116 54.840 -0.115 0.000 0.816 188 L CB 0.017 41.981 42.059 -0.158 0.000 1.197 188 L HN 0.528 nan 8.230 nan 0.000 0.427 189 H N 3.996 123.034 119.070 -0.054 0.000 2.969 189 H HA 0.274 4.831 4.556 0.002 0.000 0.269 189 H C 0.002 175.303 175.328 -0.046 0.000 1.223 189 H CA -0.310 55.724 56.048 -0.022 0.000 1.400 189 H CB 0.141 29.908 29.762 0.008 0.000 1.500 189 H HN 0.416 nan 8.280 nan 0.000 0.486 190 L N 2.606 123.834 121.223 0.008 0.000 2.506 190 L HA -0.021 4.320 4.340 0.002 0.000 0.281 190 L C 0.805 177.693 176.870 0.029 0.000 1.228 190 L CA 0.356 55.189 54.840 -0.011 0.000 0.850 190 L CB 0.363 42.426 42.059 0.007 0.000 1.110 190 L HN 0.545 nan 8.230 nan 0.000 0.496 191 K N 1.614 122.024 120.400 0.018 0.000 2.138 191 K HA 0.035 4.357 4.320 0.002 0.000 0.251 191 K C 0.841 177.469 176.600 0.048 0.000 1.015 191 K CA -0.425 55.887 56.287 0.041 0.000 0.917 191 K CB 0.826 33.351 32.500 0.042 0.000 1.021 191 K HN 0.508 nan 8.250 nan 0.000 0.485 192 E N 1.462 121.690 120.200 0.048 0.000 2.049 192 E HA -0.237 4.114 4.350 0.002 0.000 0.198 192 E C 0.688 177.314 176.600 0.043 0.000 1.007 192 E CA 1.927 58.353 56.400 0.043 0.000 0.809 192 E CB 0.088 29.810 29.700 0.038 0.000 0.749 192 E HN 0.632 nan 8.360 nan 0.000 0.450 193 D N -0.394 120.035 120.400 0.049 0.000 2.519 193 D HA -0.068 4.573 4.640 0.002 0.000 0.238 193 D C 0.261 176.601 176.300 0.066 0.000 1.192 193 D CA 0.203 54.233 54.000 0.050 0.000 0.835 193 D CB 0.387 41.220 40.800 0.054 0.000 0.975 193 D HN 0.161 nan 8.370 nan 0.000 0.490 194 Q N -0.195 119.650 119.800 0.076 0.000 2.086 194 Q HA 0.045 4.386 4.340 0.002 0.000 0.220 194 Q C 1.228 177.310 176.000 0.136 0.000 0.792 194 Q CA 0.199 56.082 55.803 0.134 0.000 1.062 194 Q CB 0.829 29.658 28.738 0.153 0.000 1.198 194 Q HN 0.433 nan 8.270 nan 0.000 0.466 195 T N -1.903 112.687 114.554 0.060 0.000 3.098 195 T HA -0.153 4.198 4.350 0.002 0.000 0.266 195 T C 1.478 176.179 174.700 0.002 0.000 1.145 195 T CA 1.222 63.350 62.100 0.046 0.000 1.092 195 T CB -0.089 68.795 68.868 0.027 0.000 0.908 195 T HN 0.507 nan 8.240 nan 0.000 0.526 196 E N 0.290 120.432 120.200 -0.096 0.000 2.333 196 E HA -0.205 4.146 4.350 0.002 0.000 0.198 196 E C 0.827 177.267 176.600 -0.267 0.000 1.007 196 E CA 0.838 57.105 56.400 -0.222 0.000 0.845 196 E CB -0.645 28.834 29.700 -0.368 0.000 0.766 196 E HN 0.672 nan 8.360 nan 0.000 0.507 197 Y N 0.512 120.850 120.300 0.064 0.000 2.462 197 Y HA 0.232 4.783 4.550 0.002 0.000 0.293 197 Y C 1.310 177.257 175.900 0.078 0.000 1.195 197 Y CA 0.212 58.372 58.100 0.100 0.000 1.276 197 Y CB 0.318 38.873 38.460 0.159 0.000 1.082 197 Y HN 0.061 nan 8.280 nan 0.000 0.514 198 L N -0.512 120.789 121.223 0.130 0.000 2.693 198 L HA 0.161 4.502 4.340 0.002 0.000 0.235 198 L C 0.227 177.136 176.870 0.065 0.000 1.127 198 L CA 0.086 54.984 54.840 0.096 0.000 0.914 198 L CB 0.269 42.368 42.059 0.067 0.000 1.193 198 L HN -0.050 nan 8.230 nan 0.000 0.502 199 E N 1.232 121.459 120.200 0.046 0.000 2.152 199 E HA -0.002 4.349 4.350 0.002 0.000 0.285 199 E C 0.692 177.317 176.600 0.041 0.000 1.043 199 E CA 0.021 56.437 56.400 0.027 0.000 0.839 199 E CB 1.574 31.270 29.700 -0.006 0.000 1.069 199 E HN 0.174 nan 8.360 nan 0.000 0.399 200 E N 4.845 125.069 120.200 0.040 0.000 2.068 200 E HA -0.331 4.020 4.350 0.002 0.000 0.207 200 E C 1.499 178.120 176.600 0.034 0.000 1.032 200 E CA 2.156 58.581 56.400 0.042 0.000 0.839 200 E CB 0.116 29.834 29.700 0.030 0.000 0.758 200 E HN 0.476 nan 8.360 nan 0.000 0.457 201 R N 0.051 120.563 120.500 0.020 0.000 2.117 201 R HA -0.200 4.142 4.340 0.002 0.000 0.243 201 R C 2.495 178.805 176.300 0.017 0.000 1.143 201 R CA 1.721 57.828 56.100 0.013 0.000 0.968 201 R CB -0.583 29.720 30.300 0.003 0.000 0.863 201 R HN 0.054 nan 8.270 nan 0.000 0.444 202 R N 1.614 122.125 120.500 0.018 0.000 2.062 202 R HA 0.060 4.402 4.340 0.002 0.000 0.229 202 R C 2.124 178.467 176.300 0.072 0.000 1.128 202 R CA 1.402 57.516 56.100 0.023 0.000 0.960 202 R CB -0.556 29.730 30.300 -0.022 0.000 0.855 202 R HN 0.338 nan 8.270 nan 0.000 0.432 203 I N 0.739 121.365 120.570 0.092 0.000 2.127 203 I HA -0.302 3.869 4.170 0.002 0.000 0.241 203 I C 2.482 178.638 176.117 0.064 0.000 1.075 203 I CA 1.766 63.130 61.300 0.108 0.000 1.334 203 I CB -0.391 37.673 38.000 0.106 0.000 1.040 203 I HN 0.250 nan 8.210 nan 0.000 0.405 204 K N 1.018 121.446 120.400 0.047 0.000 2.063 204 K HA -0.289 4.032 4.320 0.002 0.000 0.208 204 K C 2.138 178.748 176.600 0.018 0.000 1.048 204 K CA 2.038 58.341 56.287 0.027 0.000 0.928 204 K CB -0.155 32.356 32.500 0.019 0.000 0.713 204 K HN 0.333 nan 8.250 nan 0.000 0.442 205 E N 0.577 120.791 120.200 0.023 0.000 2.085 205 E HA -0.220 4.131 4.350 0.002 0.000 0.194 205 E C 1.953 178.570 176.600 0.029 0.000 0.994 205 E CA 1.526 57.937 56.400 0.018 0.000 0.801 205 E CB -0.120 29.593 29.700 0.021 0.000 0.743 205 E HN 0.404 nan 8.360 nan 0.000 0.453 206 I N 0.590 121.197 120.570 0.062 0.000 2.202 206 I HA -0.235 3.936 4.170 0.002 0.000 0.242 206 I C 2.479 178.637 176.117 0.070 0.000 1.091 206 I CA 0.701 62.059 61.300 0.097 0.000 1.368 206 I CB -0.203 37.855 38.000 0.097 0.000 1.058 206 I HN 0.063 nan 8.210 nan 0.000 0.410 207 V N 1.160 121.089 119.914 0.025 0.000 2.392 207 V HA -0.295 3.826 4.120 0.002 0.000 0.249 207 V C 2.389 178.467 176.094 -0.027 0.000 1.059 207 V CA 1.859 64.159 62.300 0.000 0.000 1.051 207 V CB -0.752 31.068 31.823 -0.004 0.000 0.658 207 V HN 0.414 nan 8.190 nan 0.000 0.455 208 K N -0.071 120.306 120.400 -0.038 0.000 2.097 208 K HA -0.190 4.131 4.320 0.002 0.000 0.205 208 K C 2.268 178.800 176.600 -0.113 0.000 1.050 208 K CA 1.315 57.554 56.287 -0.081 0.000 0.938 208 K CB -0.162 32.300 32.500 -0.063 0.000 0.718 208 K HN 0.366 nan 8.250 nan 0.000 0.442 209 K N 0.359 120.698 120.400 -0.102 0.000 2.031 209 K HA -0.125 4.196 4.320 0.002 0.000 0.205 209 K C 1.161 177.545 176.600 -0.361 0.000 1.049 209 K CA 1.499 57.645 56.287 -0.234 0.000 0.939 209 K CB 0.104 32.450 32.500 -0.257 0.000 0.717 209 K HN 0.257 nan 8.250 nan 0.000 0.438 210 H N -1.867 117.186 119.070 -0.028 0.000 2.755 210 H HA 0.254 4.811 4.556 0.002 0.000 0.273 210 H C -0.009 175.313 175.328 -0.010 0.000 1.055 210 H CA -0.029 56.014 56.048 -0.009 0.000 1.191 210 H CB 1.221 30.970 29.762 -0.021 0.000 1.536 210 H HN -0.018 nan 8.280 nan 0.000 0.529 211 S N 1.045 116.768 115.700 0.038 0.000 2.941 211 S HA -0.038 4.433 4.470 0.002 0.000 0.251 211 S C 1.402 175.938 174.600 -0.107 0.000 1.029 211 S CA -0.400 57.803 58.200 0.004 0.000 1.062 211 S CB 0.450 63.654 63.200 0.006 0.000 0.977 211 S HN 0.413 nan 8.310 nan 0.000 0.552 212 Q N 0.412 120.046 119.800 -0.276 0.000 2.515 212 Q HA 0.075 4.416 4.340 0.002 0.000 0.212 212 Q C -0.043 175.465 176.000 -0.820 0.000 0.970 212 Q CA 1.023 56.502 55.803 -0.541 0.000 0.941 212 Q CB -0.611 27.708 28.738 -0.698 0.000 0.998 212 Q HN 0.557 nan 8.270 nan 0.000 0.518 213 F N 0.294 120.242 119.950 -0.003 0.000 2.688 213 F HA 0.334 4.862 4.527 0.002 0.000 0.310 213 F C 0.410 176.203 175.800 -0.012 0.000 1.098 213 F CA -1.221 56.772 58.000 -0.011 0.000 1.228 213 F CB 0.536 39.528 39.000 -0.013 0.000 1.042 213 F HN -0.107 nan 8.300 nan 0.000 0.557 214 I N 0.989 121.608 120.570 0.083 0.000 2.683 214 I HA 0.022 4.193 4.170 0.002 0.000 0.286 214 I C 1.774 177.904 176.117 0.023 0.000 1.175 214 I CA 0.217 61.568 61.300 0.085 0.000 1.429 214 I CB 0.135 38.194 38.000 0.098 0.000 1.371 214 I HN 0.260 nan 8.210 nan 0.000 0.569 215 G N 6.405 115.159 108.800 -0.076 0.000 2.776 215 G HA2 -0.093 3.869 3.960 0.002 0.000 0.209 215 G HA3 -0.093 3.869 3.960 0.002 0.000 0.209 215 G C 0.136 174.758 174.900 -0.463 0.000 1.145 215 G CA 0.249 45.175 45.100 -0.291 0.000 0.791 215 G HN 0.502 nan 8.290 nan 0.000 0.530 216 Y N -0.700 119.624 120.300 0.039 0.000 2.524 216 Y HA 0.465 5.016 4.550 0.001 0.000 0.344 216 Y C -2.176 173.756 175.900 0.053 0.000 1.012 216 Y CA -2.891 55.239 58.100 0.049 0.000 1.068 216 Y CB 1.450 39.939 38.460 0.050 0.000 1.249 216 Y HN -0.161 nan 8.280 nan 0.000 0.468 217 P HA 0.183 nan 4.420 nan 0.000 0.268 217 P C -0.898 176.511 177.300 0.181 0.000 1.205 217 P CA 0.382 63.578 63.100 0.160 0.000 0.771 217 P CB 0.481 32.268 31.700 0.144 0.000 0.858 218 I N 2.090 122.736 120.570 0.128 0.000 2.439 218 I HA 0.225 4.396 4.170 0.002 0.000 0.283 218 I C -0.059 176.134 176.117 0.127 0.000 1.023 218 I CA -0.300 61.074 61.300 0.123 0.000 1.100 218 I CB 1.833 39.879 38.000 0.076 0.000 1.238 218 I HN 0.147 nan 8.210 nan 0.000 0.445 219 T N 6.653 121.321 114.554 0.189 0.000 2.824 219 T HA 0.484 4.835 4.350 0.002 0.000 0.280 219 T C -0.577 174.278 174.700 0.259 0.000 0.995 219 T CA -0.377 61.849 62.100 0.211 0.000 1.009 219 T CB 1.706 70.755 68.868 0.302 0.000 0.955 219 T HN 0.241 nan 8.240 nan 0.000 0.452 220 L N 3.882 125.221 121.223 0.193 0.000 2.287 220 L HA 0.569 4.910 4.340 0.002 0.000 0.287 220 L C -1.323 175.688 176.870 0.235 0.000 1.022 220 L CA -0.496 54.465 54.840 0.201 0.000 0.814 220 L CB 0.201 42.322 42.059 0.103 0.000 1.217 220 L HN 0.497 nan 8.230 nan 0.000 0.420 221 F N 6.059 126.026 119.950 0.030 0.000 2.406 221 F HA 0.312 4.840 4.527 0.002 0.000 0.358 221 F C 0.569 176.383 175.800 0.022 0.000 1.161 221 F CA -0.496 57.519 58.000 0.026 0.000 1.185 221 F CB 0.500 39.517 39.000 0.028 0.000 1.421 221 F HN 0.410 nan 8.300 nan 0.000 0.576 222 V N 0.527 120.489 119.914 0.079 0.000 3.376 222 V HA 0.291 4.412 4.120 0.002 0.000 0.303 222 V C 0.326 176.457 176.094 0.061 0.000 1.100 222 V CA -0.730 61.604 62.300 0.057 0.000 1.126 222 V CB 0.665 32.494 31.823 0.011 0.000 1.085 222 V HN 0.613 nan 8.190 nan 0.000 0.480 223 E N 0.000 120.230 120.200 0.049 0.000 2.725 223 E HA 0.000 4.351 4.350 0.002 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