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 2xab_1_A DATA FIRST_RESID 16 DATA SEQUENCE EVETFAFQAE IAQLMSLIIN TFYSNKEIFL RELISNSSDA LDKIRYESLT DATA SEQUENCE DPSKLDSGKE LHINLIPNKQ DRTLTIVDTG IGMTKADLIN NLGTIAKSGT DATA SEQUENCE KAFMEALQAG ADISMIGQFG VGFYSAYLVA EKVTVITKHN DDEQYAWESS DATA SEQUENCE AGGSFTVRTD TGEPMGRGTK VILHLKEDQT EYLEERRIKE IVKKHSQFIG DATA SEQUENCE YPITLFVEK 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.619 176.600 0.032 0.000 1.382 16 E CA 0.000 56.412 56.400 0.020 0.000 0.976 16 E CB 0.000 29.716 29.700 0.027 0.000 0.812 17 V N 2.758 122.675 119.914 0.005 0.000 2.357 17 V HA 0.268 4.392 4.120 0.006 0.000 0.284 17 V C -0.133 175.931 176.094 -0.051 0.000 1.018 17 V CA -0.566 61.735 62.300 0.001 0.000 0.841 17 V CB 1.476 33.290 31.823 -0.014 0.000 0.991 17 V HN 0.563 nan 8.190 nan 0.000 0.437 18 E N 2.563 122.739 120.200 -0.041 0.000 2.227 18 E HA 0.468 4.822 4.350 0.006 0.000 0.282 18 E C -0.531 175.870 176.600 -0.332 0.000 1.015 18 E CA -0.367 55.902 56.400 -0.218 0.000 0.823 18 E CB 1.504 31.102 29.700 -0.171 0.000 1.081 18 E HN 0.641 nan 8.360 nan 0.000 0.396 19 T N 3.293 117.532 114.554 -0.525 0.000 2.794 19 T HA 0.476 4.830 4.350 0.006 0.000 0.280 19 T C -0.783 173.406 174.700 -0.851 0.000 0.987 19 T CA -0.486 61.301 62.100 -0.521 0.000 0.993 19 T CB 0.298 68.967 68.868 -0.332 0.000 0.939 19 T HN 0.199 nan 8.240 nan 0.000 0.449 20 F N 1.089 120.588 119.950 -0.751 0.000 2.563 20 F HA 0.674 5.204 4.527 0.006 0.000 0.316 20 F C 0.399 175.730 175.800 -0.781 0.000 1.076 20 F CA -1.298 56.195 58.000 -0.846 0.000 0.921 20 F CB 1.418 39.557 39.000 -1.434 0.000 1.209 20 F HN 0.608 nan 8.300 nan 0.000 0.462 21 A N 2.327 125.005 122.820 -0.236 0.000 2.328 21 A HA 0.584 4.908 4.320 0.006 0.000 0.284 21 A C -0.771 176.852 177.584 0.065 0.000 1.160 21 A CA -0.402 51.579 52.037 -0.095 0.000 0.818 21 A CB -0.193 18.806 19.000 -0.001 0.000 1.087 21 A HN 0.524 nan 8.150 nan 0.000 0.504 22 F N 1.151 121.270 119.950 0.281 0.000 2.602 22 F HA 0.049 4.580 4.527 0.006 0.000 0.367 22 F C 1.488 177.393 175.800 0.175 0.000 1.126 22 F CA 0.872 59.063 58.000 0.319 0.000 1.321 22 F CB 0.386 39.530 39.000 0.240 0.000 1.094 22 F HN 0.619 nan 8.300 nan 0.000 0.594 23 Q N 1.496 121.511 119.800 0.358 0.000 2.369 23 Q HA 0.079 4.423 4.340 0.006 0.000 0.295 23 Q C 1.248 177.338 176.000 0.150 0.000 1.075 23 Q CA 0.238 56.160 55.803 0.198 0.000 0.941 23 Q CB 0.611 29.438 28.738 0.147 0.000 1.260 23 Q HN 0.866 nan 8.270 nan 0.000 0.417 24 A N 3.054 125.929 122.820 0.092 0.000 1.917 24 A HA -0.277 4.047 4.320 0.006 0.000 0.219 24 A C 1.677 179.269 177.584 0.014 0.000 1.182 24 A CA 2.037 54.107 52.037 0.055 0.000 0.633 24 A CB -0.323 18.698 19.000 0.035 0.000 0.819 24 A HN 0.839 nan 8.150 nan 0.000 0.448 25 E N -0.420 119.781 120.200 0.002 0.000 2.110 25 E HA -0.132 4.222 4.350 0.006 0.000 0.193 25 E C 1.669 178.211 176.600 -0.097 0.000 0.988 25 E CA 1.239 57.616 56.400 -0.039 0.000 0.804 25 E CB -0.309 29.374 29.700 -0.029 0.000 0.745 25 E HN 0.636 nan 8.360 nan 0.000 0.458 26 I N 0.586 121.091 120.570 -0.108 0.000 2.286 26 I HA -0.140 4.034 4.170 0.006 0.000 0.245 26 I C 2.148 178.059 176.117 -0.343 0.000 1.104 26 I CA 1.056 62.183 61.300 -0.289 0.000 1.397 26 I CB -0.705 37.163 38.000 -0.220 0.000 1.072 26 I HN 0.056 nan 8.210 nan 0.000 0.417 27 A N -0.238 122.486 122.820 -0.160 0.000 1.908 27 A HA -0.279 4.045 4.320 0.006 0.000 0.218 27 A C 2.281 179.782 177.584 -0.139 0.000 1.181 27 A CA 1.756 53.712 52.037 -0.135 0.000 0.627 27 A CB -0.688 18.338 19.000 0.043 0.000 0.818 27 A HN 0.487 nan 8.150 nan 0.000 0.445 28 Q N -1.184 118.554 119.800 -0.103 0.000 2.050 28 Q HA -0.162 4.182 4.340 0.006 0.000 0.202 28 Q C 2.131 178.062 176.000 -0.115 0.000 0.980 28 Q CA 1.545 57.294 55.803 -0.090 0.000 0.840 28 Q CB -0.347 28.349 28.738 -0.070 0.000 0.898 28 Q HN 0.608 nan 8.270 nan 0.000 0.424 29 L N 0.288 121.418 121.223 -0.154 0.000 2.012 29 L HA -0.209 4.135 4.340 0.006 0.000 0.210 29 L C 2.093 178.875 176.870 -0.146 0.000 1.073 29 L CA 1.806 56.562 54.840 -0.140 0.000 0.748 29 L CB -0.281 41.653 42.059 -0.209 0.000 0.891 29 L HN 0.262 nan 8.230 nan 0.000 0.431 30 M N -1.453 117.996 119.600 -0.251 0.000 2.117 30 M HA -0.208 4.276 4.480 0.006 0.000 0.262 30 M C 2.294 178.508 176.300 -0.143 0.000 1.065 30 M CA 1.936 57.092 55.300 -0.241 0.000 1.114 30 M CB -0.439 31.894 32.600 -0.445 0.000 1.361 30 M HN 0.231 nan 8.290 nan 0.000 0.408 31 S N 0.909 116.537 115.700 -0.121 0.000 2.382 31 S HA -0.105 4.369 4.470 0.006 0.000 0.228 31 S C 1.800 176.379 174.600 -0.035 0.000 1.027 31 S CA 1.006 59.167 58.200 -0.064 0.000 0.991 31 S CB -0.396 62.773 63.200 -0.051 0.000 0.823 31 S HN 0.430 nan 8.310 nan 0.000 0.469 32 L N 1.179 122.375 121.223 -0.044 0.000 2.017 32 L HA -0.101 4.243 4.340 0.006 0.000 0.208 32 L C 1.983 178.851 176.870 -0.002 0.000 1.073 32 L CA 1.489 56.310 54.840 -0.031 0.000 0.745 32 L CB -0.269 41.756 42.059 -0.057 0.000 0.894 32 L HN 0.279 nan 8.230 nan 0.000 0.432 33 I N -0.270 120.307 120.570 0.012 0.000 2.226 33 I HA -0.332 3.842 4.170 0.006 0.000 0.245 33 I C 2.301 178.454 176.117 0.059 0.000 1.100 33 I CA 1.537 62.865 61.300 0.046 0.000 1.374 33 I CB -0.178 37.867 38.000 0.076 0.000 1.057 33 I HN 0.252 nan 8.210 nan 0.000 0.413 34 I N 0.435 121.034 120.570 0.048 0.000 2.353 34 I HA -0.222 3.951 4.170 0.006 0.000 0.248 34 I C 1.498 177.653 176.117 0.064 0.000 1.119 34 I CA 1.622 62.960 61.300 0.064 0.000 1.417 34 I CB -0.282 37.746 38.000 0.046 0.000 1.078 34 I HN 0.267 nan 8.210 nan 0.000 0.421 35 N N -1.069 117.661 118.700 0.051 0.000 2.282 35 N HA 0.040 4.784 4.740 0.006 0.000 0.185 35 N C 0.045 175.607 175.510 0.087 0.000 1.099 35 N CA 0.069 53.156 53.050 0.062 0.000 0.878 35 N CB 0.503 39.014 38.487 0.039 0.000 0.993 35 N HN 0.065 nan 8.380 nan 0.000 0.481 36 T N 1.026 115.628 114.554 0.081 0.000 2.851 36 T HA 0.058 4.412 4.350 0.006 0.000 0.298 36 T C -0.373 174.436 174.700 0.180 0.000 0.977 36 T CA -0.317 61.849 62.100 0.110 0.000 1.126 36 T CB 0.228 69.128 68.868 0.053 0.000 0.916 36 T HN 0.039 nan 8.240 nan 0.000 0.529 37 F N 5.145 125.150 119.950 0.092 0.000 2.519 37 F HA 0.320 4.850 4.527 0.006 0.000 0.375 37 F C -0.513 175.406 175.800 0.198 0.000 1.084 37 F CA -0.619 57.448 58.000 0.111 0.000 1.147 37 F CB -0.164 38.879 39.000 0.072 0.000 1.088 37 F HN 0.557 nan 8.300 nan 0.000 0.555 38 Y N 4.741 124.675 120.300 -0.610 0.000 2.274 38 Y HA 0.212 4.765 4.550 0.006 0.000 0.323 38 Y C 0.204 175.850 175.900 -0.423 0.000 1.171 38 Y CA -0.661 57.191 58.100 -0.412 0.000 1.163 38 Y CB 1.048 39.426 38.460 -0.136 0.000 1.183 38 Y HN 0.493 nan 8.280 nan 0.000 0.424 39 S N 2.778 117.991 115.700 -0.812 0.000 2.461 39 S HA -0.103 4.371 4.470 0.006 0.000 0.228 39 S C 0.975 175.339 174.600 -0.393 0.000 1.005 39 S CA 0.633 58.523 58.200 -0.516 0.000 0.942 39 S CB -0.171 62.814 63.200 -0.358 0.000 0.776 39 S HN 0.752 nan 8.310 nan 0.000 0.514 40 N N 1.590 119.876 118.700 -0.690 0.000 3.243 40 N HA 0.066 4.810 4.740 0.006 0.000 0.310 40 N C 0.702 176.177 175.510 -0.059 0.000 1.313 40 N CA -0.074 52.754 53.050 -0.370 0.000 1.204 40 N CB 0.031 38.252 38.487 -0.443 0.000 1.483 40 N HN 0.307 nan 8.380 nan 0.000 0.553 41 K N 0.432 120.857 120.400 0.041 0.000 2.217 41 K HA -0.147 4.177 4.320 0.006 0.000 0.202 41 K C 1.696 178.402 176.600 0.177 0.000 1.051 41 K CA 0.905 57.282 56.287 0.152 0.000 0.952 41 K CB 0.129 32.714 32.500 0.142 0.000 0.736 41 K HN 0.564 nan 8.250 nan 0.000 0.453 42 E N 1.701 122.000 120.200 0.165 0.000 2.331 42 E HA -0.214 4.140 4.350 0.006 0.000 0.199 42 E C 1.735 178.216 176.600 -0.200 0.000 1.008 42 E CA 1.195 57.632 56.400 0.061 0.000 0.843 42 E CB -0.677 29.161 29.700 0.230 0.000 0.761 42 E HN 0.453 nan 8.360 nan 0.000 0.507 43 I N 0.106 120.587 120.570 -0.148 0.000 2.700 43 I HA -0.150 4.023 4.170 0.006 0.000 0.261 43 I C 2.282 178.242 176.117 -0.261 0.000 1.219 43 I CA 0.870 61.993 61.300 -0.295 0.000 1.463 43 I CB -1.033 36.858 38.000 -0.183 0.000 1.092 43 I HN 0.181 nan 8.210 nan 0.000 0.452 44 F N 0.857 120.692 119.950 -0.191 0.000 2.154 44 F HA -0.188 4.344 4.527 0.008 0.000 0.301 44 F C 1.957 177.644 175.800 -0.188 0.000 1.087 44 F CA 1.567 59.445 58.000 -0.203 0.000 1.274 44 F CB -1.132 37.714 39.000 -0.256 0.000 1.009 44 F HN 0.196 nan 8.300 nan 0.000 0.485 45 L N 2.033 122.406 121.223 -1.416 0.000 2.027 45 L HA -0.084 4.260 4.340 0.006 0.000 0.206 45 L C 2.908 179.532 176.870 -0.409 0.000 1.074 45 L CA 2.215 56.474 54.840 -0.969 0.000 0.745 45 L CB -0.948 40.516 42.059 -0.990 0.000 0.898 45 L HN 0.373 nan 8.230 nan 0.000 0.433 46 R N -1.042 119.252 120.500 -0.343 0.000 2.127 46 R HA -0.138 4.206 4.340 0.006 0.000 0.238 46 R C 1.726 177.940 176.300 -0.144 0.000 1.134 46 R CA 1.482 57.470 56.100 -0.186 0.000 0.975 46 R CB -0.815 29.398 30.300 -0.145 0.000 0.865 46 R HN 0.323 nan 8.270 nan 0.000 0.447 47 E N 1.413 121.520 120.200 -0.155 0.000 2.077 47 E HA -0.114 4.239 4.350 0.006 0.000 0.193 47 E C 2.210 178.772 176.600 -0.065 0.000 0.989 47 E CA 1.161 57.504 56.400 -0.095 0.000 0.800 47 E CB -0.211 29.440 29.700 -0.083 0.000 0.746 47 E HN 0.457 nan 8.360 nan 0.000 0.452 48 L N 0.332 121.515 121.223 -0.066 0.000 2.093 48 L HA -0.088 4.256 4.340 0.006 0.000 0.208 48 L C 2.559 179.402 176.870 -0.046 0.000 1.085 48 L CA 0.753 55.574 54.840 -0.031 0.000 0.755 48 L CB -0.395 41.661 42.059 -0.006 0.000 0.904 48 L HN 0.060 nan 8.230 nan 0.000 0.435 49 I N -0.833 119.698 120.570 -0.065 0.000 2.315 49 I HA -0.283 3.891 4.170 0.006 0.000 0.248 49 I C 2.848 178.949 176.117 -0.027 0.000 1.117 49 I CA 1.190 62.464 61.300 -0.044 0.000 1.404 49 I CB -0.235 37.737 38.000 -0.046 0.000 1.071 49 I HN 0.213 nan 8.210 nan 0.000 0.419 50 S N 1.091 116.771 115.700 -0.033 0.000 2.356 50 S HA -0.187 4.287 4.470 0.006 0.000 0.223 50 S C 1.887 176.470 174.600 -0.030 0.000 1.032 50 S CA 1.730 59.916 58.200 -0.022 0.000 1.005 50 S CB -0.267 62.912 63.200 -0.035 0.000 0.867 50 S HN 0.401 nan 8.310 nan 0.000 0.449 51 N N 1.413 120.087 118.700 -0.042 0.000 2.069 51 N HA -0.037 4.707 4.740 0.006 0.000 0.191 51 N C 1.988 177.454 175.510 -0.073 0.000 1.031 51 N CA 1.556 54.572 53.050 -0.057 0.000 0.852 51 N CB -0.967 37.487 38.487 -0.055 0.000 1.018 51 N HN 0.346 nan 8.380 nan 0.000 0.423 52 S N 0.134 115.790 115.700 -0.073 0.000 2.359 52 S HA -0.133 4.341 4.470 0.006 0.000 0.224 52 S C 2.107 176.624 174.600 -0.138 0.000 1.035 52 S CA 1.300 59.436 58.200 -0.105 0.000 1.018 52 S CB -0.457 62.691 63.200 -0.087 0.000 0.876 52 S HN 0.420 nan 8.310 nan 0.000 0.448 53 S N 1.228 116.888 115.700 -0.068 0.000 2.368 53 S HA -0.172 4.302 4.470 0.006 0.000 0.225 53 S C 1.468 176.060 174.600 -0.013 0.000 1.030 53 S CA 1.513 59.711 58.200 -0.004 0.000 0.999 53 S CB -0.592 62.692 63.200 0.139 0.000 0.844 53 S HN 0.396 nan 8.310 nan 0.000 0.459 54 D N 1.419 121.806 120.400 -0.023 0.000 2.117 54 D HA -0.016 4.628 4.640 0.006 0.000 0.197 54 D C 2.200 178.465 176.300 -0.058 0.000 0.987 54 D CA 1.385 55.369 54.000 -0.027 0.000 0.829 54 D CB -0.682 40.096 40.800 -0.037 0.000 0.961 54 D HN 0.503 nan 8.370 nan 0.000 0.460 55 A N 0.296 123.057 122.820 -0.099 0.000 1.969 55 A HA -0.071 4.253 4.320 0.006 0.000 0.218 55 A C 2.346 179.835 177.584 -0.158 0.000 1.169 55 A CA 0.755 52.724 52.037 -0.114 0.000 0.635 55 A CB -0.637 18.287 19.000 -0.127 0.000 0.810 55 A HN 0.192 nan 8.150 nan 0.000 0.445 56 L N -0.530 120.530 121.223 -0.271 0.000 2.056 56 L HA -0.156 4.188 4.340 0.006 0.000 0.207 56 L C 2.008 178.765 176.870 -0.188 0.000 1.078 56 L CA 1.229 55.806 54.840 -0.437 0.000 0.749 56 L CB -0.564 40.802 42.059 -1.155 0.000 0.901 56 L HN 0.256 nan 8.230 nan 0.000 0.433 57 D N 0.064 120.452 120.400 -0.020 0.000 2.123 57 D HA -0.217 4.427 4.640 0.006 0.000 0.196 57 D C 2.084 178.438 176.300 0.091 0.000 0.992 57 D CA 1.159 55.239 54.000 0.132 0.000 0.833 57 D CB -0.046 40.822 40.800 0.114 0.000 0.954 57 D HN 0.061 nan 8.370 nan 0.000 0.455 58 K N 0.663 121.081 120.400 0.029 0.000 2.002 58 K HA -0.100 4.224 4.320 0.006 0.000 0.209 58 K C 1.969 178.602 176.600 0.054 0.000 1.048 58 K CA 0.613 56.927 56.287 0.045 0.000 0.930 58 K CB -0.690 31.814 32.500 0.008 0.000 0.714 58 K HN 0.061 nan 8.250 nan 0.000 0.438 59 I N 0.798 121.362 120.570 -0.010 0.000 2.252 59 I HA -0.178 3.996 4.170 0.006 0.000 0.245 59 I C 2.196 178.319 176.117 0.008 0.000 1.102 59 I CA 1.272 62.553 61.300 -0.032 0.000 1.385 59 I CB -0.330 37.614 38.000 -0.093 0.000 1.064 59 I HN 0.152 nan 8.210 nan 0.000 0.414 60 R N -0.420 120.108 120.500 0.047 0.000 2.083 60 R HA -0.254 4.090 4.340 0.006 0.000 0.237 60 R C 2.356 178.711 176.300 0.092 0.000 1.137 60 R CA 2.108 58.260 56.100 0.086 0.000 0.951 60 R CB -1.191 29.210 30.300 0.167 0.000 0.851 60 R HN 0.472 nan 8.270 nan 0.000 0.434 61 Y N 1.795 122.107 120.300 0.019 0.000 2.200 61 Y HA -0.156 4.398 4.550 0.006 0.000 0.290 61 Y C 2.209 178.111 175.900 0.004 0.000 1.137 61 Y CA 1.619 59.727 58.100 0.013 0.000 1.163 61 Y CB 0.003 38.471 38.460 0.013 0.000 0.988 61 Y HN 0.065 nan 8.280 nan 0.000 0.518 62 E N -0.348 119.877 120.200 0.041 0.000 2.150 62 E HA -0.167 4.187 4.350 0.006 0.000 0.193 62 E C 2.381 178.932 176.600 -0.082 0.000 0.985 62 E CA 1.309 57.693 56.400 -0.027 0.000 0.814 62 E CB -0.589 29.126 29.700 0.025 0.000 0.752 62 E HN 0.581 nan 8.360 nan 0.000 0.466 63 S N 0.445 116.107 115.700 -0.064 0.000 2.474 63 S HA -0.036 4.438 4.470 0.006 0.000 0.235 63 S C 2.111 176.659 174.600 -0.087 0.000 0.997 63 S CA 0.377 58.541 58.200 -0.061 0.000 0.949 63 S CB -0.413 62.765 63.200 -0.036 0.000 0.766 63 S HN 0.173 nan 8.310 nan 0.000 0.517 64 L N 1.737 122.871 121.223 -0.148 0.000 2.141 64 L HA -0.037 4.306 4.340 0.006 0.000 0.209 64 L C 2.942 179.721 176.870 -0.153 0.000 1.094 64 L CA 1.569 56.310 54.840 -0.166 0.000 0.763 64 L CB -0.960 40.937 42.059 -0.270 0.000 0.908 64 L HN 0.611 nan 8.230 nan 0.000 0.437 65 T N -5.570 108.883 114.554 -0.168 0.000 3.037 65 T HA 0.021 4.375 4.350 0.006 0.000 0.251 65 T C 0.455 175.112 174.700 -0.071 0.000 1.079 65 T CA -0.059 61.973 62.100 -0.113 0.000 1.067 65 T CB 0.219 69.017 68.868 -0.117 0.000 0.948 65 T HN 0.026 nan 8.240 nan 0.000 0.496 66 D N 1.438 121.798 120.400 -0.066 0.000 2.364 66 D HA 0.365 5.009 4.640 0.006 0.000 0.251 66 D C -2.397 173.879 176.300 -0.040 0.000 1.282 66 D CA -2.318 51.657 54.000 -0.043 0.000 0.927 66 D CB 1.818 42.599 40.800 -0.032 0.000 1.267 66 D HN -0.102 nan 8.370 nan 0.000 0.531 67 P HA -0.143 nan 4.420 nan 0.000 0.219 67 P C 1.436 178.721 177.300 -0.024 0.000 1.146 67 P CA 0.993 64.076 63.100 -0.028 0.000 0.808 67 P CB 0.206 31.892 31.700 -0.023 0.000 0.779 68 S N -0.466 115.222 115.700 -0.021 0.000 2.442 68 S HA -0.142 4.332 4.470 0.006 0.000 0.236 68 S C 1.766 176.352 174.600 -0.023 0.000 1.007 68 S CA 0.825 59.014 58.200 -0.018 0.000 0.965 68 S CB -0.895 62.297 63.200 -0.013 0.000 0.773 68 S HN 0.120 nan 8.310 nan 0.000 0.504 69 K N 1.079 121.461 120.400 -0.030 0.000 2.281 69 K HA 0.051 4.374 4.320 0.006 0.000 0.203 69 K C 1.491 178.061 176.600 -0.050 0.000 1.046 69 K CA 0.915 57.177 56.287 -0.043 0.000 0.938 69 K CB -0.437 32.035 32.500 -0.047 0.000 0.737 69 K HN 0.504 nan 8.250 nan 0.000 0.458 70 L N 0.771 121.971 121.223 -0.037 0.000 2.628 70 L HA 0.010 4.354 4.340 0.006 0.000 0.229 70 L C 0.904 177.759 176.870 -0.025 0.000 1.137 70 L CA -0.140 54.679 54.840 -0.034 0.000 0.909 70 L CB -0.055 41.990 42.059 -0.024 0.000 1.137 70 L HN -0.058 nan 8.230 nan 0.000 0.470 71 D N 0.265 120.651 120.400 -0.023 0.000 2.221 71 D HA -0.147 4.497 4.640 0.006 0.000 0.204 71 D C 2.076 178.366 176.300 -0.016 0.000 0.982 71 D CA 1.481 55.471 54.000 -0.015 0.000 0.857 71 D CB 0.070 40.863 40.800 -0.013 0.000 0.934 71 D HN 0.317 nan 8.370 nan 0.000 0.475 72 S N -0.674 115.010 115.700 -0.026 0.000 2.701 72 S HA 0.385 4.859 4.470 0.006 0.000 0.220 72 S C 0.949 175.532 174.600 -0.029 0.000 0.954 72 S CA 0.104 58.287 58.200 -0.028 0.000 0.936 72 S CB 0.209 63.384 63.200 -0.042 0.000 0.777 72 S HN 0.289 nan 8.310 nan 0.000 0.518 73 G N 0.781 109.567 108.800 -0.023 0.000 2.760 73 G HA2 0.053 4.017 3.960 0.006 0.000 0.540 73 G HA3 0.053 4.017 3.960 0.006 0.000 0.540 73 G C -0.189 174.700 174.900 -0.018 0.000 1.476 73 G CA -0.842 44.248 45.100 -0.016 0.000 0.949 73 G HN 0.096 nan 8.290 nan 0.000 0.633 74 K N 0.215 120.617 120.400 0.003 0.000 2.262 74 K HA 0.055 4.379 4.320 0.006 0.000 0.200 74 K C 0.791 177.407 176.600 0.026 0.000 1.049 74 K CA 0.530 56.824 56.287 0.011 0.000 0.979 74 K CB 0.355 32.866 32.500 0.019 0.000 0.773 74 K HN 0.660 nan 8.250 nan 0.000 0.474 75 E N 1.697 121.925 120.200 0.047 0.000 2.324 75 E HA 0.106 4.460 4.350 0.006 0.000 0.271 75 E C -0.654 175.947 176.600 0.002 0.000 1.028 75 E CA 0.045 56.510 56.400 0.110 0.000 0.890 75 E CB 0.722 30.579 29.700 0.263 0.000 1.004 75 E HN 0.088 nan 8.360 nan 0.000 0.431 76 L N 6.064 127.319 121.223 0.054 0.000 2.313 76 L HA 0.373 4.716 4.340 0.006 0.000 0.273 76 L C -0.033 176.877 176.870 0.066 0.000 1.028 76 L CA -0.524 54.294 54.840 -0.037 0.000 0.871 76 L CB -0.108 41.998 42.059 0.078 0.000 1.242 76 L HN 0.635 nan 8.230 nan 0.000 0.434 77 H N 2.574 121.641 119.070 -0.005 0.000 2.990 77 H HA 0.628 5.187 4.556 0.006 0.000 0.336 77 H C -1.523 173.800 175.328 -0.008 0.000 1.306 77 H CA -1.037 55.038 56.048 0.046 0.000 1.118 77 H CB 2.221 32.027 29.762 0.072 0.000 1.856 77 H HN 0.278 nan 8.280 nan 0.000 0.538 78 I N 1.531 122.257 120.570 0.261 0.000 2.465 78 I HA 0.268 4.442 4.170 0.006 0.000 0.291 78 I C -0.771 175.448 176.117 0.170 0.000 1.014 78 I CA -0.531 60.858 61.300 0.148 0.000 1.093 78 I CB 1.929 39.968 38.000 0.065 0.000 1.267 78 I HN 0.473 nan 8.210 nan 0.000 0.431 79 N N 6.678 125.436 118.700 0.096 0.000 2.372 79 N HA 0.627 5.370 4.740 0.006 0.000 0.291 79 N C -1.341 174.065 175.510 -0.174 0.000 1.024 79 N CA -0.746 52.278 53.050 -0.044 0.000 0.873 79 N CB 2.129 40.520 38.487 -0.159 0.000 1.206 79 N HN 0.347 nan 8.380 nan 0.000 0.486 80 L N 3.449 124.567 121.223 -0.175 0.000 2.298 80 L HA 0.548 4.892 4.340 0.006 0.000 0.284 80 L C -0.665 176.058 176.870 -0.245 0.000 1.013 80 L CA -0.574 54.175 54.840 -0.151 0.000 0.824 80 L CB 1.035 43.071 42.059 -0.039 0.000 1.221 80 L HN 0.457 nan 8.230 nan 0.000 0.418 81 I N 5.214 125.623 120.570 -0.267 0.000 2.464 81 I HA 0.323 4.497 4.170 0.006 0.000 0.277 81 I C -2.328 173.742 176.117 -0.078 0.000 1.040 81 I CA -1.776 59.368 61.300 -0.260 0.000 1.153 81 I CB 1.589 39.337 38.000 -0.419 0.000 1.274 81 I HN 0.317 nan 8.210 nan 0.000 0.469 82 P HA 0.205 nan 4.420 nan 0.000 0.282 82 P C -0.996 176.324 177.300 0.033 0.000 1.249 82 P CA -0.466 62.649 63.100 0.026 0.000 0.806 82 P CB 1.392 33.123 31.700 0.052 0.000 0.984 83 N N 2.347 121.060 118.700 0.023 0.000 2.581 83 N HA 0.116 4.860 4.740 0.006 0.000 0.279 83 N C 0.462 175.989 175.510 0.027 0.000 1.124 83 N CA -0.336 52.732 53.050 0.029 0.000 0.833 83 N CB 1.126 39.627 38.487 0.023 0.000 1.338 83 N HN 0.162 nan 8.380 nan 0.000 0.533 84 K N 1.381 121.800 120.400 0.031 0.000 2.217 84 K HA -0.120 4.204 4.320 0.006 0.000 0.202 84 K C 1.562 178.179 176.600 0.028 0.000 1.051 84 K CA 0.833 57.137 56.287 0.028 0.000 0.952 84 K CB 0.331 32.846 32.500 0.026 0.000 0.736 84 K HN 0.594 nan 8.250 nan 0.000 0.453 85 Q N 1.258 121.076 119.800 0.030 0.000 2.050 85 Q HA -0.196 4.148 4.340 0.006 0.000 0.202 85 Q C 0.782 176.804 176.000 0.036 0.000 0.980 85 Q CA 1.853 57.674 55.803 0.031 0.000 0.840 85 Q CB 0.140 28.897 28.738 0.031 0.000 0.898 85 Q HN 0.193 nan 8.270 nan 0.000 0.424 86 D N -0.084 120.339 120.400 0.039 0.000 2.348 86 D HA -0.008 4.636 4.640 0.006 0.000 0.211 86 D C 0.118 176.451 176.300 0.054 0.000 0.998 86 D CA 0.247 54.278 54.000 0.051 0.000 0.873 86 D CB -0.040 40.789 40.800 0.049 0.000 0.925 86 D HN 0.234 nan 8.370 nan 0.000 0.524 87 R N 0.948 121.470 120.500 0.037 0.000 3.267 87 R HA -0.159 4.185 4.340 0.006 0.000 0.254 87 R C -1.026 175.281 176.300 0.011 0.000 0.993 87 R CA 0.897 57.016 56.100 0.032 0.000 0.670 87 R CB -2.243 28.083 30.300 0.043 0.000 1.125 87 R HN 0.320 nan 8.270 nan 0.000 0.434 88 T N -1.643 112.900 114.554 -0.019 0.000 2.863 88 T HA 0.623 4.977 4.350 0.006 0.000 0.285 88 T C -0.401 174.263 174.700 -0.059 0.000 1.009 88 T CA -1.127 60.918 62.100 -0.092 0.000 0.989 88 T CB 2.285 71.054 68.868 -0.166 0.000 1.004 88 T HN 0.173 nan 8.240 nan 0.000 0.455 89 L N 2.283 123.464 121.223 -0.071 0.000 2.305 89 L HA 0.691 5.035 4.340 0.006 0.000 0.284 89 L C -0.508 176.323 176.870 -0.065 0.000 1.013 89 L CA 0.023 54.846 54.840 -0.029 0.000 0.819 89 L CB 1.775 43.863 42.059 0.049 0.000 1.227 89 L HN 0.944 nan 8.230 nan 0.000 0.417 90 T N 6.171 120.680 114.554 -0.075 0.000 2.807 90 T HA 0.619 4.973 4.350 0.006 0.000 0.279 90 T C -0.549 174.093 174.700 -0.096 0.000 0.993 90 T CA -0.092 61.953 62.100 -0.092 0.000 0.970 90 T CB 0.946 69.749 68.868 -0.108 0.000 0.950 90 T HN 0.310 nan 8.240 nan 0.000 0.441 91 I N 3.698 124.229 120.570 -0.066 0.000 2.354 91 I HA 0.391 4.565 4.170 0.006 0.000 0.286 91 I C -0.314 175.762 176.117 -0.068 0.000 1.007 91 I CA -0.544 60.718 61.300 -0.063 0.000 1.167 91 I CB 1.387 39.370 38.000 -0.029 0.000 1.320 91 I HN 0.318 nan 8.210 nan 0.000 0.458 92 V N 5.454 125.317 119.914 -0.084 0.000 2.513 92 V HA 0.668 4.792 4.120 0.006 0.000 0.299 92 V C -0.560 175.503 176.094 -0.051 0.000 1.035 92 V CA -0.615 61.646 62.300 -0.065 0.000 0.889 92 V CB 1.775 33.559 31.823 -0.065 0.000 0.988 92 V HN 0.860 nan 8.190 nan 0.000 0.440 93 D N 1.059 121.408 120.400 -0.084 0.000 2.523 93 D HA 0.523 5.167 4.640 0.006 0.000 0.236 93 D C 0.142 176.324 176.300 -0.197 0.000 1.094 93 D CA -0.380 53.533 54.000 -0.144 0.000 0.942 93 D CB 1.995 42.702 40.800 -0.155 0.000 1.447 93 D HN 0.520 nan 8.370 nan 0.000 0.479 94 T N -2.000 112.370 114.554 -0.307 0.000 3.275 94 T HA 0.524 4.878 4.350 0.006 0.000 0.265 94 T C 0.883 175.439 174.700 -0.240 0.000 0.978 94 T CA -0.476 61.456 62.100 -0.280 0.000 0.923 94 T CB -0.362 68.270 68.868 -0.395 0.000 1.126 94 T HN 0.544 nan 8.240 nan 0.000 0.538 95 G N 0.943 109.609 108.800 -0.223 0.000 2.486 95 G HA2 0.433 4.397 3.960 0.006 0.000 0.272 95 G HA3 0.433 4.397 3.960 0.006 0.000 0.272 95 G C 0.816 175.615 174.900 -0.168 0.000 1.426 95 G CA -0.689 44.286 45.100 -0.208 0.000 1.058 95 G HN 0.398 nan 8.290 nan 0.000 0.531 96 I N -0.146 120.335 120.570 -0.149 0.000 2.614 96 I HA 0.151 4.325 4.170 0.006 0.000 0.258 96 I C 1.517 177.522 176.117 -0.185 0.000 1.189 96 I CA 1.740 62.934 61.300 -0.178 0.000 1.462 96 I CB -0.504 37.427 38.000 -0.114 0.000 1.092 96 I HN 1.007 nan 8.210 nan 0.000 0.442 97 G N 0.570 109.320 108.800 -0.084 0.000 2.741 97 G HA2 -0.265 3.699 3.960 0.006 0.000 0.222 97 G HA3 -0.265 3.699 3.960 0.006 0.000 0.222 97 G C -0.403 174.568 174.900 0.117 0.000 1.364 97 G CA -0.097 44.997 45.100 -0.010 0.000 0.866 97 G HN 0.234 nan 8.290 nan 0.000 0.555 98 M N 0.790 120.459 119.600 0.114 0.000 2.457 98 M HA 0.473 4.957 4.480 0.006 0.000 0.300 98 M C 0.765 177.085 176.300 0.035 0.000 1.141 98 M CA -0.338 54.993 55.300 0.052 0.000 0.901 98 M CB 2.587 35.139 32.600 -0.079 0.000 1.687 98 M HN 1.101 nan 8.290 nan 0.000 0.449 99 T N -1.706 112.775 114.554 -0.123 0.000 2.766 99 T HA 0.227 4.581 4.350 0.006 0.000 0.295 99 T C 0.995 175.601 174.700 -0.158 0.000 1.024 99 T CA -0.514 61.508 62.100 -0.131 0.000 1.018 99 T CB 1.233 69.957 68.868 -0.240 0.000 1.002 99 T HN 0.813 nan 8.240 nan 0.000 0.532 100 K N 0.529 120.778 120.400 -0.251 0.000 2.044 100 K HA -0.197 4.127 4.320 0.006 0.000 0.210 100 K C 2.469 178.892 176.600 -0.296 0.000 1.049 100 K CA 1.580 57.556 56.287 -0.517 0.000 0.927 100 K CB -0.912 31.155 32.500 -0.721 0.000 0.713 100 K HN 0.762 nan 8.250 nan 0.000 0.443 101 A N 1.511 124.211 122.820 -0.200 0.000 1.877 101 A HA -0.210 4.114 4.320 0.006 0.000 0.216 101 A C 1.695 179.189 177.584 -0.151 0.000 1.186 101 A CA 2.133 54.081 52.037 -0.148 0.000 0.620 101 A CB -0.639 18.297 19.000 -0.108 0.000 0.822 101 A HN 0.383 nan 8.150 nan 0.000 0.443 102 D N -0.033 120.270 120.400 -0.161 0.000 2.104 102 D HA -0.137 4.507 4.640 0.006 0.000 0.194 102 D C 1.925 178.104 176.300 -0.203 0.000 0.994 102 D CA 0.960 54.863 54.000 -0.162 0.000 0.830 102 D CB -0.371 40.336 40.800 -0.155 0.000 0.959 102 D HN 0.423 nan 8.370 nan 0.000 0.452 103 L N 0.294 121.384 121.223 -0.221 0.000 1.989 103 L HA -0.196 4.148 4.340 0.006 0.000 0.211 103 L C 2.490 179.213 176.870 -0.246 0.000 1.071 103 L CA 1.026 55.706 54.840 -0.265 0.000 0.749 103 L CB -0.339 41.626 42.059 -0.157 0.000 0.890 103 L HN 0.074 nan 8.230 nan 0.000 0.431 104 I N -0.241 120.217 120.570 -0.187 0.000 2.226 104 I HA -0.279 3.895 4.170 0.006 0.000 0.245 104 I C 1.264 177.311 176.117 -0.117 0.000 1.100 104 I CA 0.883 62.076 61.300 -0.178 0.000 1.374 104 I CB -0.326 37.477 38.000 -0.328 0.000 1.057 104 I HN 0.278 nan 8.210 nan 0.000 0.413 105 N N 2.443 121.073 118.700 -0.117 0.000 3.210 105 N HA -0.064 4.680 4.740 0.006 0.000 0.314 105 N C -0.436 175.029 175.510 -0.075 0.000 1.291 105 N CA 0.215 53.227 53.050 -0.064 0.000 1.202 105 N CB -0.957 37.495 38.487 -0.060 0.000 1.475 105 N HN 0.161 nan 8.380 nan 0.000 0.554 106 N N 1.195 119.850 118.700 -0.075 0.000 2.738 106 N HA -0.221 4.523 4.740 0.006 0.000 0.249 106 N C -0.447 174.943 175.510 -0.200 0.000 1.047 106 N CA 0.781 53.812 53.050 -0.033 0.000 0.707 106 N CB -1.310 37.248 38.487 0.118 0.000 0.937 106 N HN 0.496 nan 8.380 nan 0.000 0.545 107 L N -2.253 118.729 121.223 -0.401 0.000 3.737 107 L HA -0.268 4.076 4.340 0.006 0.000 0.418 107 L C 1.354 178.016 176.870 -0.348 0.000 1.216 107 L CA 1.275 55.788 54.840 -0.545 0.000 0.915 107 L CB -2.151 39.305 42.059 -1.005 0.000 1.834 107 L HN 0.653 nan 8.230 nan 0.000 0.943 108 G N -2.109 106.559 108.800 -0.220 0.000 2.155 108 G HA2 -0.285 3.679 3.960 0.006 0.000 0.257 108 G HA3 -0.285 3.679 3.960 0.006 0.000 0.257 108 G C 0.385 175.224 174.900 -0.100 0.000 0.983 108 G CA 0.903 45.916 45.100 -0.145 0.000 0.676 108 G HN 1.032 nan 8.290 nan 0.000 0.528 109 T N -1.548 112.958 114.554 -0.079 0.000 2.927 109 T HA 0.639 4.993 4.350 0.006 0.000 0.281 109 T C 1.144 175.854 174.700 0.017 0.000 0.998 109 T CA -0.441 61.652 62.100 -0.013 0.000 1.019 109 T CB 1.529 70.429 68.868 0.054 0.000 1.061 109 T HN 1.128 nan 8.240 nan 0.000 0.518 110 I N -0.119 120.470 120.570 0.030 0.000 2.571 110 I HA 0.528 4.702 4.170 0.006 0.000 0.282 110 I C 1.560 177.709 176.117 0.054 0.000 1.085 110 I CA -0.919 60.403 61.300 0.036 0.000 1.677 110 I CB -0.680 37.340 38.000 0.032 0.000 1.460 110 I HN 0.704 nan 8.210 nan 0.000 0.693 111 A N 2.920 125.778 122.820 0.063 0.000 1.933 111 A HA -0.176 4.148 4.320 0.006 0.000 0.218 111 A C 2.436 180.028 177.584 0.014 0.000 1.175 111 A CA 1.565 53.633 52.037 0.053 0.000 0.628 111 A CB -0.261 18.779 19.000 0.066 0.000 0.814 111 A HN 0.682 nan 8.150 nan 0.000 0.444 112 K N 0.258 120.672 120.400 0.023 0.000 1.985 112 K HA -0.156 4.168 4.320 0.006 0.000 0.210 112 K C 2.393 179.003 176.600 0.018 0.000 1.047 112 K CA 1.924 58.221 56.287 0.015 0.000 0.932 112 K CB -0.214 32.301 32.500 0.025 0.000 0.716 112 K HN 0.609 nan 8.250 nan 0.000 0.439 113 S N -0.474 115.245 115.700 0.031 0.000 2.387 113 S HA -0.035 4.439 4.470 0.006 0.000 0.226 113 S C 2.208 176.845 174.600 0.062 0.000 1.026 113 S CA 0.860 59.083 58.200 0.040 0.000 0.972 113 S CB -0.666 62.560 63.200 0.043 0.000 0.814 113 S HN 0.465 nan 8.310 nan 0.000 0.477 114 G N 1.548 110.396 108.800 0.080 0.000 2.418 114 G HA2 -0.139 3.825 3.960 0.006 0.000 0.217 114 G HA3 -0.139 3.825 3.960 0.006 0.000 0.217 114 G C 1.475 176.430 174.900 0.091 0.000 1.158 114 G CA 1.442 46.622 45.100 0.133 0.000 0.771 114 G HN 0.538 nan 8.290 nan 0.000 0.545 115 T N 0.786 115.365 114.554 0.041 0.000 2.708 115 T HA -0.084 4.270 4.350 0.006 0.000 0.266 115 T C 2.347 177.040 174.700 -0.011 0.000 1.037 115 T CA 1.527 63.643 62.100 0.028 0.000 1.146 115 T CB -0.172 68.677 68.868 -0.033 0.000 0.865 115 T HN 0.307 nan 8.240 nan 0.000 0.435 116 K N 1.062 121.449 120.400 -0.022 0.000 2.032 116 K HA -0.045 4.279 4.320 0.006 0.000 0.209 116 K C 2.666 179.216 176.600 -0.083 0.000 1.048 116 K CA 1.356 57.616 56.287 -0.046 0.000 0.927 116 K CB -0.340 32.148 32.500 -0.020 0.000 0.712 116 K HN 0.288 nan 8.250 nan 0.000 0.441 117 A N 0.963 123.746 122.820 -0.061 0.000 1.933 117 A HA -0.178 4.146 4.320 0.006 0.000 0.218 117 A C 1.992 179.274 177.584 -0.503 0.000 1.175 117 A CA 1.172 53.145 52.037 -0.108 0.000 0.628 117 A CB -0.647 18.436 19.000 0.137 0.000 0.814 117 A HN 0.346 nan 8.150 nan 0.000 0.444 118 F N 0.414 119.841 119.950 -0.872 0.000 2.102 118 F HA -0.180 4.351 4.527 0.006 0.000 0.298 118 F C 2.213 177.669 175.800 -0.575 0.000 1.105 118 F CA 1.730 59.039 58.000 -1.151 0.000 1.239 118 F CB -0.356 38.260 39.000 -0.639 0.000 0.991 118 F HN 0.097 nan 8.300 nan 0.000 0.474 119 M N 0.316 119.657 119.600 -0.432 0.000 2.108 119 M HA -0.215 4.269 4.480 0.006 0.000 0.261 119 M C 2.094 178.208 176.300 -0.310 0.000 1.066 119 M CA 1.594 56.657 55.300 -0.396 0.000 1.107 119 M CB -1.546 30.916 32.600 -0.231 0.000 1.356 119 M HN 0.266 nan 8.290 nan 0.000 0.406 120 E N 0.231 120.289 120.200 -0.237 0.000 2.085 120 E HA -0.143 4.211 4.350 0.006 0.000 0.194 120 E C 2.108 178.616 176.600 -0.153 0.000 0.994 120 E CA 1.369 57.676 56.400 -0.155 0.000 0.801 120 E CB -0.157 29.487 29.700 -0.094 0.000 0.743 120 E HN 0.529 nan 8.360 nan 0.000 0.453 121 A N 1.136 123.828 122.820 -0.213 0.000 1.902 121 A HA -0.154 4.170 4.320 0.006 0.000 0.217 121 A C 2.181 179.682 177.584 -0.139 0.000 1.181 121 A CA 1.007 52.979 52.037 -0.108 0.000 0.623 121 A CB -0.622 18.355 19.000 -0.038 0.000 0.818 121 A HN 0.142 nan 8.150 nan 0.000 0.443 122 L N -1.179 119.860 121.223 -0.308 0.000 2.131 122 L HA -0.222 4.122 4.340 0.006 0.000 0.210 122 L C 2.703 179.471 176.870 -0.170 0.000 1.092 122 L CA 1.226 55.890 54.840 -0.293 0.000 0.759 122 L CB -0.387 41.380 42.059 -0.486 0.000 0.903 122 L HN 0.335 nan 8.230 nan 0.000 0.435 123 Q N -0.345 119.365 119.800 -0.151 0.000 2.297 123 Q HA 0.004 4.348 4.340 0.006 0.000 0.204 123 Q C 1.633 177.599 176.000 -0.056 0.000 0.962 123 Q CA 1.241 56.988 55.803 -0.094 0.000 0.879 123 Q CB -0.038 28.647 28.738 -0.088 0.000 0.947 123 Q HN 0.435 nan 8.270 nan 0.000 0.462 124 A N -1.647 121.146 122.820 -0.045 0.000 2.545 124 A HA 0.583 4.907 4.320 0.006 0.000 0.277 124 A C 1.036 178.624 177.584 0.006 0.000 1.301 124 A CA 0.417 52.447 52.037 -0.012 0.000 0.935 124 A CB -0.172 18.828 19.000 0.001 0.000 1.093 124 A HN 0.299 nan 8.150 nan 0.000 0.519 125 G N -1.715 107.084 108.800 -0.002 0.000 2.201 125 G HA2 0.145 4.108 3.960 0.006 0.000 0.212 125 G HA3 0.145 4.108 3.960 0.006 0.000 0.212 125 G C 0.568 175.489 174.900 0.035 0.000 0.994 125 G CA 0.031 45.142 45.100 0.019 0.000 0.644 125 G HN 1.549 nan 8.290 nan 0.000 0.508 126 A N 0.238 123.078 122.820 0.033 0.000 2.386 126 A HA 0.606 4.930 4.320 0.006 0.000 0.246 126 A C 0.395 177.998 177.584 0.031 0.000 1.089 126 A CA 0.975 53.056 52.037 0.074 0.000 0.790 126 A CB 0.191 19.271 19.000 0.133 0.000 1.042 126 A HN 1.206 nan 8.150 nan 0.000 0.497 127 D N -1.212 119.234 120.400 0.078 0.000 2.533 127 D HA 0.469 5.112 4.640 0.006 0.000 0.247 127 D C 0.545 176.855 176.300 0.017 0.000 1.056 127 D CA -0.804 53.206 54.000 0.018 0.000 1.054 127 D CB 0.670 41.531 40.800 0.101 0.000 1.400 127 D HN 0.226 nan 8.370 nan 0.000 0.533 128 I N 0.185 120.591 120.570 -0.273 0.000 2.335 128 I HA -0.259 3.915 4.170 0.006 0.000 0.251 128 I C 2.187 178.265 176.117 -0.065 0.000 1.129 128 I CA 1.549 62.723 61.300 -0.210 0.000 1.402 128 I CB -0.385 37.174 38.000 -0.736 0.000 1.069 128 I HN 0.566 nan 8.210 nan 0.000 0.424 129 S N 0.780 116.455 115.700 -0.042 0.000 2.469 129 S HA -0.144 4.330 4.470 0.006 0.000 0.238 129 S C 1.764 176.395 174.600 0.050 0.000 0.998 129 S CA 0.898 59.138 58.200 0.067 0.000 0.957 129 S CB -0.412 62.885 63.200 0.161 0.000 0.764 129 S HN 0.467 nan 8.310 nan 0.000 0.514 130 M N 0.553 120.229 119.600 0.128 0.000 2.561 130 M HA 0.321 4.805 4.480 0.006 0.000 0.238 130 M C 1.789 178.139 176.300 0.083 0.000 1.131 130 M CA 0.125 55.518 55.300 0.155 0.000 1.046 130 M CB -0.430 32.348 32.600 0.296 0.000 1.532 130 M HN 0.350 nan 8.290 nan 0.000 0.497 131 I N 0.958 121.433 120.570 -0.159 0.000 2.185 131 I HA -0.261 3.913 4.170 0.006 0.000 0.246 131 I C 2.177 178.104 176.117 -0.316 0.000 1.088 131 I CA 1.811 62.703 61.300 -0.681 0.000 1.347 131 I CB -0.163 37.504 38.000 -0.555 0.000 1.041 131 I HN 0.360 nan 8.210 nan 0.000 0.415 132 G N -0.510 108.188 108.800 -0.170 0.000 2.448 132 G HA2 -0.253 3.711 3.960 0.006 0.000 0.219 132 G HA3 -0.253 3.711 3.960 0.006 0.000 0.219 132 G C 1.443 176.256 174.900 -0.146 0.000 1.127 132 G CA 0.477 45.504 45.100 -0.123 0.000 0.766 132 G HN 0.533 nan 8.290 nan 0.000 0.552 133 Q N -0.851 118.818 119.800 -0.217 0.000 2.364 133 Q HA 0.014 4.358 4.340 0.006 0.000 0.209 133 Q C 1.141 176.782 176.000 -0.598 0.000 0.977 133 Q CA 0.671 56.224 55.803 -0.417 0.000 0.885 133 Q CB -0.084 28.321 28.738 -0.555 0.000 0.941 133 Q HN 0.622 nan 8.270 nan 0.000 0.464 134 F N -1.251 118.630 119.950 -0.115 0.000 2.664 134 F HA 0.311 4.842 4.527 0.006 0.000 0.303 134 F C 1.349 177.106 175.800 -0.071 0.000 1.092 134 F CA 0.285 58.237 58.000 -0.080 0.000 1.305 134 F CB 0.819 39.773 39.000 -0.077 0.000 1.054 134 F HN 0.047 nan 8.300 nan 0.000 0.565 135 G N 0.691 109.503 108.800 0.020 0.000 2.148 135 G HA2 -0.281 3.683 3.960 0.006 0.000 0.254 135 G HA3 -0.281 3.683 3.960 0.006 0.000 0.254 135 G C 0.592 175.528 174.900 0.060 0.000 0.981 135 G CA 0.531 45.644 45.100 0.021 0.000 0.670 135 G HN 0.603 nan 8.290 nan 0.000 0.528 136 V N -2.477 117.473 119.914 0.060 0.000 3.070 136 V HA 0.693 4.817 4.120 0.006 0.000 0.345 136 V C 1.912 178.094 176.094 0.146 0.000 1.403 136 V CA 1.013 63.418 62.300 0.174 0.000 1.155 136 V CB 0.054 31.959 31.823 0.136 0.000 1.140 136 V HN 0.776 nan 8.190 nan 0.000 0.505 137 G N 0.759 109.575 108.800 0.025 0.000 2.462 137 G HA2 -0.287 3.677 3.960 0.006 0.000 0.220 137 G HA3 -0.287 3.677 3.960 0.006 0.000 0.220 137 G C 1.141 176.034 174.900 -0.011 0.000 1.121 137 G CA 1.242 46.328 45.100 -0.023 0.000 0.758 137 G HN 0.613 nan 8.290 nan 0.000 0.559 138 F N 1.246 121.105 119.950 -0.152 0.000 2.091 138 F HA -0.186 4.344 4.527 0.005 0.000 0.299 138 F C 2.277 177.934 175.800 -0.238 0.000 1.103 138 F CA 1.246 59.073 58.000 -0.288 0.000 1.228 138 F CB -0.438 38.239 39.000 -0.538 0.000 0.984 138 F HN 0.238 nan 8.300 nan 0.000 0.477 139 Y N 0.695 120.873 120.300 -0.203 0.000 2.483 139 Y HA -0.150 4.403 4.550 0.006 0.000 0.291 139 Y C 2.867 178.703 175.900 -0.107 0.000 1.143 139 Y CA 1.079 59.077 58.100 -0.171 0.000 1.289 139 Y CB -1.258 37.191 38.460 -0.019 0.000 0.983 139 Y HN 0.265 nan 8.280 nan 0.000 0.556 140 S N -0.196 115.482 115.700 -0.036 0.000 2.469 140 S HA -0.190 4.284 4.470 0.006 0.000 0.238 140 S C 2.249 176.797 174.600 -0.087 0.000 0.998 140 S CA 0.578 58.768 58.200 -0.018 0.000 0.957 140 S CB -0.606 62.589 63.200 -0.010 0.000 0.764 140 S HN 0.394 nan 8.310 nan 0.000 0.514 141 A N 0.935 123.584 122.820 -0.285 0.000 1.997 141 A HA -0.103 4.221 4.320 0.006 0.000 0.221 141 A C 1.795 179.074 177.584 -0.508 0.000 1.172 141 A CA 1.561 53.324 52.037 -0.456 0.000 0.645 141 A CB -1.199 17.357 19.000 -0.741 0.000 0.813 141 A HN 0.695 nan 8.150 nan 0.000 0.454 142 Y N -0.147 120.036 120.300 -0.195 0.000 2.578 142 Y HA 0.095 4.648 4.550 0.005 0.000 0.297 142 Y C 1.838 177.685 175.900 -0.088 0.000 1.176 142 Y CA 0.364 58.398 58.100 -0.109 0.000 1.315 142 Y CB -0.430 38.003 38.460 -0.045 0.000 1.031 142 Y HN 0.217 nan 8.280 nan 0.000 0.524 143 L N -0.721 120.489 121.223 -0.022 0.000 2.131 143 L HA -0.183 4.161 4.340 0.006 0.000 0.210 143 L C 1.971 178.778 176.870 -0.105 0.000 1.092 143 L CA 1.473 56.300 54.840 -0.021 0.000 0.759 143 L CB -0.414 41.655 42.059 0.016 0.000 0.903 143 L HN 0.303 nan 8.230 nan 0.000 0.435 144 V N -5.322 114.415 119.914 -0.296 0.000 3.562 144 V HA 0.483 4.607 4.120 0.006 0.000 0.270 144 V C 0.700 176.635 176.094 -0.264 0.000 1.418 144 V CA 0.030 62.121 62.300 -0.350 0.000 1.033 144 V CB 0.079 31.433 31.823 -0.782 0.000 0.820 144 V HN 0.097 nan 8.190 nan 0.000 0.441 145 A N 1.521 124.169 122.820 -0.288 0.000 2.318 145 A HA 0.667 4.990 4.320 0.006 0.000 0.324 145 A C 0.904 178.449 177.584 -0.065 0.000 1.170 145 A CA 0.133 52.040 52.037 -0.217 0.000 0.810 145 A CB 1.095 19.878 19.000 -0.361 0.000 1.198 145 A HN 0.560 nan 8.150 nan 0.000 0.484 146 E N 1.859 122.080 120.200 0.036 0.000 2.216 146 E HA 0.030 4.384 4.350 0.006 0.000 0.192 146 E C 0.501 177.210 176.600 0.181 0.000 0.988 146 E CA 0.782 57.254 56.400 0.119 0.000 0.834 146 E CB 0.188 29.941 29.700 0.088 0.000 0.772 146 E HN 0.485 nan 8.360 nan 0.000 0.479 147 K N 0.515 121.005 120.400 0.150 0.000 2.523 147 K HA 0.415 4.739 4.320 0.006 0.000 0.257 147 K C -1.938 174.811 176.600 0.249 0.000 0.932 147 K CA -0.751 55.655 56.287 0.200 0.000 0.812 147 K CB 2.683 35.199 32.500 0.026 0.000 1.326 147 K HN -0.036 nan 8.250 nan 0.000 0.433 148 V N 2.353 122.441 119.914 0.291 0.000 2.588 148 V HA 0.433 4.557 4.120 0.006 0.000 0.304 148 V C -0.795 175.603 176.094 0.506 0.000 1.042 148 V CA -0.716 61.775 62.300 0.318 0.000 0.877 148 V CB 1.930 33.841 31.823 0.146 0.000 0.996 148 V HN 0.862 nan 8.190 nan 0.000 0.425 149 T N 4.008 118.829 114.554 0.446 0.000 2.779 149 T HA 0.589 4.943 4.350 0.006 0.000 0.280 149 T C -0.425 174.494 174.700 0.365 0.000 0.987 149 T CA -0.440 61.918 62.100 0.430 0.000 0.966 149 T CB 1.607 70.708 68.868 0.387 0.000 0.933 149 T HN 0.348 nan 8.240 nan 0.000 0.442 150 V N 5.292 125.467 119.914 0.435 0.000 2.334 150 V HA 0.417 4.541 4.120 0.006 0.000 0.281 150 V C -0.375 175.830 176.094 0.185 0.000 1.016 150 V CA -0.909 61.518 62.300 0.212 0.000 0.832 150 V CB 1.049 32.859 31.823 -0.022 0.000 0.999 150 V HN 0.740 nan 8.190 nan 0.000 0.439 151 I N 3.962 124.602 120.570 0.116 0.000 2.359 151 I HA 0.586 4.760 4.170 0.006 0.000 0.294 151 I C 0.228 176.381 176.117 0.060 0.000 0.987 151 I CA 0.126 61.489 61.300 0.104 0.000 1.225 151 I CB 1.456 39.505 38.000 0.082 0.000 1.366 151 I HN 0.610 nan 8.210 nan 0.000 0.466 152 T N 5.342 119.945 114.554 0.081 0.000 2.916 152 T HA 0.565 4.919 4.350 0.006 0.000 0.305 152 T C -1.142 173.610 174.700 0.087 0.000 1.119 152 T CA -0.630 61.503 62.100 0.055 0.000 1.008 152 T CB 1.767 70.650 68.868 0.025 0.000 1.129 152 T HN 0.566 nan 8.240 nan 0.000 0.480 153 K N 2.690 123.125 120.400 0.060 0.000 2.637 153 K HA 0.410 4.734 4.320 0.006 0.000 0.248 153 K C -1.478 175.164 176.600 0.070 0.000 0.971 153 K CA -0.710 55.617 56.287 0.068 0.000 0.858 153 K CB 0.663 33.177 32.500 0.022 0.000 1.170 153 K HN 0.704 nan 8.250 nan 0.000 0.443 154 H N 2.995 122.078 119.070 0.023 0.000 2.479 154 H HA 0.315 4.875 4.556 0.006 0.000 0.335 154 H C 0.118 175.452 175.328 0.010 0.000 1.142 154 H CA 0.043 56.095 56.048 0.007 0.000 1.234 154 H CB 1.538 31.307 29.762 0.012 0.000 1.503 154 H HN 0.833 nan 8.280 nan 0.000 0.510 155 N N 1.384 119.997 118.700 -0.146 0.000 2.205 155 N HA -0.160 4.584 4.740 0.006 0.000 0.186 155 N C 0.083 175.687 175.510 0.156 0.000 1.015 155 N CA 1.094 54.142 53.050 -0.003 0.000 0.862 155 N CB 0.248 38.684 38.487 -0.087 0.000 0.986 155 N HN 0.532 nan 8.380 nan 0.000 0.429 156 D N -0.307 120.335 120.400 0.404 0.000 2.328 156 D HA 0.086 4.730 4.640 0.006 0.000 0.226 156 D C -0.281 176.102 176.300 0.138 0.000 1.066 156 D CA 0.678 54.812 54.000 0.224 0.000 0.861 156 D CB 0.189 41.090 40.800 0.169 0.000 0.912 156 D HN 0.210 nan 8.370 nan 0.000 0.521 157 D N -0.405 120.094 120.400 0.164 0.000 2.677 157 D HA 0.097 4.741 4.640 0.006 0.000 0.298 157 D C -0.735 175.640 176.300 0.124 0.000 1.250 157 D CA -0.527 53.562 54.000 0.148 0.000 0.888 157 D CB 1.563 42.468 40.800 0.174 0.000 1.397 157 D HN -0.026 nan 8.370 nan 0.000 0.461 158 E N -0.203 120.055 120.200 0.097 0.000 2.330 158 E HA 0.330 4.684 4.350 0.006 0.000 0.256 158 E C -0.395 176.121 176.600 -0.140 0.000 1.146 158 E CA -0.736 55.629 56.400 -0.060 0.000 0.945 158 E CB 1.103 30.706 29.700 -0.162 0.000 1.182 158 E HN 0.264 nan 8.360 nan 0.000 0.480 159 Q N 0.506 120.182 119.800 -0.207 0.000 2.288 159 Q HA 0.189 4.533 4.340 0.006 0.000 0.254 159 Q C -1.753 174.044 176.000 -0.337 0.000 0.932 159 Q CA -0.190 55.525 55.803 -0.147 0.000 0.902 159 Q CB 0.508 29.203 28.738 -0.071 0.000 1.203 159 Q HN 0.475 nan 8.270 nan 0.000 0.415 160 Y N 0.654 120.990 120.300 0.060 0.000 2.512 160 Y HA 0.628 5.182 4.550 0.006 0.000 0.348 160 Y C -0.508 175.455 175.900 0.105 0.000 0.990 160 Y CA -0.875 57.275 58.100 0.083 0.000 1.033 160 Y CB 2.337 40.848 38.460 0.085 0.000 1.259 160 Y HN 0.681 nan 8.280 nan 0.000 0.461 161 A N 2.586 125.591 122.820 0.309 0.000 2.304 161 A HA 0.508 4.832 4.320 0.006 0.000 0.314 161 A C -1.701 176.093 177.584 0.350 0.000 1.187 161 A CA -0.552 51.649 52.037 0.274 0.000 0.810 161 A CB 0.256 19.373 19.000 0.195 0.000 1.183 161 A HN 0.850 nan 8.150 nan 0.000 0.487 162 W N 2.216 123.600 121.300 0.140 0.000 2.496 162 W HA 0.642 5.307 4.660 0.009 0.000 0.327 162 W C -0.143 176.486 176.519 0.183 0.000 1.086 162 W CA -0.161 57.273 57.345 0.150 0.000 1.222 162 W CB 0.888 30.372 29.460 0.040 0.000 1.304 162 W HN 0.749 nan 8.180 nan 0.000 0.547 163 E N 3.368 123.436 120.200 -0.219 0.000 2.366 163 E HA 0.488 4.841 4.350 0.006 0.000 0.278 163 E C -1.789 174.455 176.600 -0.593 0.000 0.923 163 E CA -0.701 55.581 56.400 -0.197 0.000 0.761 163 E CB 2.176 31.871 29.700 -0.009 0.000 1.231 163 E HN 0.250 nan 8.360 nan 0.000 0.443 164 S N 1.375 116.932 115.700 -0.238 0.000 2.563 164 S HA 0.287 4.761 4.470 0.006 0.000 0.279 164 S C -1.010 173.761 174.600 0.285 0.000 1.155 164 S CA -0.545 57.655 58.200 -0.000 0.000 0.928 164 S CB 1.535 64.797 63.200 0.102 0.000 1.107 164 S HN 0.333 nan 8.310 nan 0.000 0.462 165 S N 3.072 118.894 115.700 0.203 0.000 2.573 165 S HA 0.611 5.085 4.470 0.006 0.000 0.244 165 S C 0.928 175.639 174.600 0.183 0.000 0.984 165 S CA 0.267 58.606 58.200 0.232 0.000 1.001 165 S CB -0.413 62.858 63.200 0.118 0.000 0.788 165 S HN 1.544 nan 8.310 nan 0.000 0.456 166 A N 1.270 124.180 122.820 0.151 0.000 5.699 166 A HA 0.061 4.384 4.320 0.006 0.000 0.280 166 A C 1.421 179.089 177.584 0.141 0.000 2.071 166 A CA 0.634 52.694 52.037 0.037 0.000 0.714 166 A CB -1.885 17.007 19.000 -0.179 0.000 1.162 166 A HN 1.788 nan 8.150 nan 0.000 0.363 167 G N -1.873 106.974 108.800 0.078 0.000 2.187 167 G HA2 0.319 4.283 3.960 0.006 0.000 0.261 167 G HA3 0.319 4.283 3.960 0.006 0.000 0.261 167 G C 1.378 176.357 174.900 0.132 0.000 1.000 167 G CA 1.102 46.252 45.100 0.083 0.000 0.718 167 G HN 3.178 nan 8.290 nan 0.000 0.519 168 G N -2.299 106.654 108.800 0.255 0.000 2.194 168 G HA2 0.186 4.150 3.960 0.006 0.000 0.236 168 G HA3 0.186 4.150 3.960 0.006 0.000 0.236 168 G C 0.552 175.655 174.900 0.338 0.000 0.987 168 G CA 1.336 46.638 45.100 0.335 0.000 0.635 168 G HN 2.580 nan 8.290 nan 0.000 0.520 169 S N -0.540 115.282 115.700 0.203 0.000 2.627 169 S HA 0.917 5.391 4.470 0.006 0.000 0.283 169 S C -0.665 173.764 174.600 -0.284 0.000 1.127 169 S CA -0.278 57.816 58.200 -0.177 0.000 0.863 169 S CB 2.581 65.687 63.200 -0.157 0.000 1.121 169 S HN 1.702 nan 8.310 nan 0.000 0.479 170 F N -0.923 118.677 119.950 -0.582 0.000 2.629 170 F HA 0.892 5.422 4.527 0.005 0.000 0.316 170 F C -0.437 175.160 175.800 -0.338 0.000 1.081 170 F CA -0.702 56.934 58.000 -0.607 0.000 0.954 170 F CB 1.351 39.776 39.000 -0.959 0.000 1.337 170 F HN 0.803 nan 8.300 nan 0.000 0.474 171 T N -0.420 114.012 114.554 -0.202 0.000 2.912 171 T HA 0.826 5.180 4.350 0.006 0.000 0.288 171 T C -1.313 173.444 174.700 0.095 0.000 1.030 171 T CA -0.804 61.255 62.100 -0.067 0.000 1.020 171 T CB 1.687 70.511 68.868 -0.074 0.000 1.056 171 T HN 0.748 nan 8.240 nan 0.000 0.480 172 V N 2.626 122.679 119.914 0.231 0.000 2.638 172 V HA 0.748 4.871 4.120 0.006 0.000 0.306 172 V C -0.240 176.007 176.094 0.255 0.000 1.052 172 V CA -1.047 61.430 62.300 0.295 0.000 0.885 172 V CB 1.695 33.722 31.823 0.339 0.000 0.999 172 V HN 1.176 nan 8.190 nan 0.000 0.424 173 R N 1.302 121.967 120.500 0.275 0.000 2.808 173 R HA 0.704 5.048 4.340 0.006 0.000 0.272 173 R C -0.689 175.800 176.300 0.316 0.000 0.995 173 R CA -0.729 55.519 56.100 0.247 0.000 0.917 173 R CB 1.426 31.808 30.300 0.136 0.000 1.217 173 R HN 0.438 nan 8.270 nan 0.000 0.471 174 T N 1.324 115.988 114.554 0.182 0.000 2.934 174 T HA -0.026 4.328 4.350 0.006 0.000 0.306 174 T C -0.514 174.163 174.700 -0.039 0.000 1.042 174 T CA 0.586 62.630 62.100 -0.092 0.000 1.145 174 T CB 0.315 69.108 68.868 -0.125 0.000 0.982 174 T HN 0.513 nan 8.240 nan 0.000 0.544 175 D N 1.589 121.935 120.400 -0.090 0.000 2.373 175 D HA 0.260 4.904 4.640 0.006 0.000 0.227 175 D C 1.137 177.412 176.300 -0.041 0.000 1.091 175 D CA -0.563 53.425 54.000 -0.019 0.000 0.840 175 D CB 0.786 41.597 40.800 0.018 0.000 1.060 175 D HN 0.508 nan 8.370 nan 0.000 0.502 176 T N 1.053 115.595 114.554 -0.020 0.000 3.188 176 T HA 0.435 4.789 4.350 0.006 0.000 0.250 176 T C 1.163 175.860 174.700 -0.005 0.000 1.077 176 T CA 0.040 62.127 62.100 -0.020 0.000 0.967 176 T CB -0.491 68.366 68.868 -0.018 0.000 1.006 176 T HN 0.603 nan 8.240 nan 0.000 0.552 177 G N 2.249 111.052 108.800 0.005 0.000 2.749 177 G HA2 -0.232 3.732 3.960 0.006 0.000 0.242 177 G HA3 -0.232 3.732 3.960 0.006 0.000 0.242 177 G C -0.339 174.571 174.900 0.016 0.000 1.364 177 G CA -0.335 44.772 45.100 0.012 0.000 0.888 177 G HN 0.719 nan 8.290 nan 0.000 0.566 178 E N -0.271 119.940 120.200 0.019 0.000 2.173 178 E HA -0.163 4.191 4.350 0.006 0.000 0.160 178 E C -1.951 174.659 176.600 0.017 0.000 1.581 178 E CA 0.750 57.163 56.400 0.022 0.000 0.618 178 E CB -1.056 28.662 29.700 0.030 0.000 1.049 178 E HN 0.608 nan 8.360 nan 0.000 0.311 179 P HA -0.056 nan 4.420 nan 0.000 0.268 179 P C -0.210 177.096 177.300 0.010 0.000 1.204 179 P CA 0.590 63.693 63.100 0.004 0.000 0.768 179 P CB 0.617 32.317 31.700 -0.000 0.000 0.842 180 M N 1.404 121.008 119.600 0.007 0.000 2.423 180 M HA 0.379 4.863 4.480 0.006 0.000 0.335 180 M C 1.808 178.106 176.300 -0.003 0.000 1.177 180 M CA -0.482 54.822 55.300 0.006 0.000 1.038 180 M CB 1.487 34.088 32.600 0.001 0.000 1.641 180 M HN 0.366 nan 8.290 nan 0.000 0.455 181 G N 1.401 110.198 108.800 -0.004 0.000 2.446 181 G HA2 -0.107 3.857 3.960 0.006 0.000 0.217 181 G HA3 -0.107 3.857 3.960 0.006 0.000 0.217 181 G C 0.559 175.441 174.900 -0.029 0.000 1.168 181 G CA 0.726 45.818 45.100 -0.014 0.000 0.771 181 G HN 0.662 nan 8.290 nan 0.000 0.551 182 R N -1.957 118.517 120.500 -0.043 0.000 2.736 182 R HA 0.492 4.836 4.340 0.006 0.000 0.250 182 R C -0.468 175.783 176.300 -0.083 0.000 1.098 182 R CA 0.308 56.368 56.100 -0.067 0.000 0.978 182 R CB 0.474 30.717 30.300 -0.095 0.000 1.263 182 R HN 0.930 nan 8.270 nan 0.000 0.460 183 G N 0.924 109.677 108.800 -0.078 0.000 2.293 183 G HA2 0.042 4.006 3.960 0.006 0.000 0.282 183 G HA3 0.042 4.006 3.960 0.006 0.000 0.282 183 G C -1.554 173.308 174.900 -0.063 0.000 1.299 183 G CA -0.429 44.616 45.100 -0.093 0.000 1.018 183 G HN 0.544 nan 8.290 nan 0.000 0.478 184 T N 0.560 115.068 114.554 -0.075 0.000 2.886 184 T HA 0.628 4.982 4.350 0.006 0.000 0.292 184 T C -0.600 174.068 174.700 -0.054 0.000 1.012 184 T CA -0.560 61.502 62.100 -0.064 0.000 0.982 184 T CB 1.895 70.706 68.868 -0.095 0.000 1.018 184 T HN 0.676 nan 8.240 nan 0.000 0.451 185 K N 2.906 123.288 120.400 -0.029 0.000 2.394 185 K HA 0.624 4.947 4.320 0.006 0.000 0.260 185 K C -1.344 175.257 176.600 0.002 0.000 0.967 185 K CA -0.608 55.667 56.287 -0.019 0.000 0.855 185 K CB 1.057 33.555 32.500 -0.003 0.000 1.101 185 K HN 0.364 nan 8.250 nan 0.000 0.433 186 V N 6.687 126.600 119.914 -0.002 0.000 2.347 186 V HA 0.362 4.486 4.120 0.006 0.000 0.280 186 V C -0.076 176.019 176.094 0.002 0.000 1.021 186 V CA -0.716 61.605 62.300 0.035 0.000 0.847 186 V CB 1.029 32.888 31.823 0.060 0.000 0.990 186 V HN 0.680 nan 8.190 nan 0.000 0.444 187 I N 6.238 126.813 120.570 0.009 0.000 2.307 187 I HA 0.369 4.543 4.170 0.006 0.000 0.289 187 I C -0.342 175.667 176.117 -0.180 0.000 1.021 187 I CA -0.307 60.928 61.300 -0.108 0.000 1.224 187 I CB 1.119 39.046 38.000 -0.121 0.000 1.376 187 I HN 0.363 nan 8.210 nan 0.000 0.470 188 L N 6.285 127.377 121.223 -0.219 0.000 2.261 188 L HA 0.322 4.666 4.340 0.006 0.000 0.289 188 L C 0.073 176.773 176.870 -0.284 0.000 1.059 188 L CA -0.530 54.176 54.840 -0.223 0.000 0.816 188 L CB 0.028 41.956 42.059 -0.218 0.000 1.191 188 L HN 0.519 nan 8.230 nan 0.000 0.431 189 H N 5.489 124.526 119.070 -0.054 0.000 2.969 189 H HA 0.264 4.824 4.556 0.007 0.000 0.269 189 H C 0.022 175.322 175.328 -0.048 0.000 1.223 189 H CA -0.390 55.644 56.048 -0.025 0.000 1.400 189 H CB 0.634 30.400 29.762 0.007 0.000 1.500 189 H HN 0.458 nan 8.280 nan 0.000 0.486 190 L N 2.792 124.022 121.223 0.011 0.000 2.439 190 L HA 0.078 4.422 4.340 0.006 0.000 0.269 190 L C 1.001 177.882 176.870 0.018 0.000 1.179 190 L CA -0.111 54.715 54.840 -0.023 0.000 0.828 190 L CB 0.643 42.694 42.059 -0.013 0.000 1.106 190 L HN 0.378 nan 8.230 nan 0.000 0.467 191 K N 1.534 121.937 120.400 0.006 0.000 2.380 191 K HA -0.056 4.268 4.320 0.006 0.000 0.267 191 K C 0.935 177.556 176.600 0.034 0.000 0.990 191 K CA -0.038 56.266 56.287 0.029 0.000 0.946 191 K CB 0.668 33.186 32.500 0.029 0.000 0.937 191 K HN 0.548 nan 8.250 nan 0.000 0.491 192 E N 1.626 121.848 120.200 0.036 0.000 2.130 192 E HA -0.245 4.109 4.350 0.006 0.000 0.196 192 E C 0.845 177.462 176.600 0.029 0.000 0.998 192 E CA 1.858 58.278 56.400 0.032 0.000 0.806 192 E CB 0.156 29.875 29.700 0.031 0.000 0.738 192 E HN 0.617 nan 8.360 nan 0.000 0.459 193 D N -0.696 119.724 120.400 0.033 0.000 2.328 193 D HA -0.077 4.567 4.640 0.006 0.000 0.221 193 D C 0.548 176.867 176.300 0.032 0.000 1.072 193 D CA 0.171 54.189 54.000 0.030 0.000 0.850 193 D CB 0.221 41.044 40.800 0.038 0.000 0.922 193 D HN 0.127 nan 8.370 nan 0.000 0.516 194 Q N 0.288 120.116 119.800 0.046 0.000 2.165 194 Q HA 0.091 4.434 4.340 0.006 0.000 0.245 194 Q C 1.162 177.204 176.000 0.069 0.000 0.841 194 Q CA 0.185 56.043 55.803 0.092 0.000 1.078 194 Q CB 0.640 29.466 28.738 0.147 0.000 1.169 194 Q HN 0.455 nan 8.270 nan 0.000 0.475 195 T N -2.419 112.139 114.554 0.006 0.000 3.072 195 T HA -0.130 4.224 4.350 0.006 0.000 0.266 195 T C 1.507 176.172 174.700 -0.059 0.000 1.127 195 T CA 0.950 63.050 62.100 -0.001 0.000 1.107 195 T CB -0.012 68.857 68.868 0.002 0.000 0.910 195 T HN 0.510 nan 8.240 nan 0.000 0.513 196 E N 0.531 120.623 120.200 -0.180 0.000 2.219 196 E HA -0.256 4.098 4.350 0.006 0.000 0.198 196 E C 0.962 177.381 176.600 -0.302 0.000 0.998 196 E CA 1.242 57.464 56.400 -0.296 0.000 0.818 196 E CB -0.834 28.591 29.700 -0.458 0.000 0.741 196 E HN 0.682 nan 8.360 nan 0.000 0.477 197 Y N 0.618 120.958 120.300 0.067 0.000 2.502 197 Y HA 0.189 4.742 4.550 0.005 0.000 0.295 197 Y C 1.557 177.506 175.900 0.081 0.000 1.193 197 Y CA 0.302 58.471 58.100 0.115 0.000 1.295 197 Y CB 0.098 38.685 38.460 0.212 0.000 1.059 197 Y HN 0.047 nan 8.280 nan 0.000 0.514 198 L N -0.863 120.430 121.223 0.116 0.000 2.616 198 L HA 0.141 4.484 4.340 0.006 0.000 0.229 198 L C 0.426 177.326 176.870 0.051 0.000 1.110 198 L CA 0.068 54.956 54.840 0.079 0.000 0.884 198 L CB 0.167 42.257 42.059 0.051 0.000 1.115 198 L HN -0.051 nan 8.230 nan 0.000 0.481 199 E N 1.082 121.300 120.200 0.030 0.000 2.289 199 E HA -0.015 4.339 4.350 0.006 0.000 0.278 199 E C 0.595 177.212 176.600 0.028 0.000 1.032 199 E CA 0.056 56.465 56.400 0.014 0.000 0.854 199 E CB 1.804 31.494 29.700 -0.017 0.000 1.046 199 E HN 0.159 nan 8.360 nan 0.000 0.409 200 E N 4.219 124.436 120.200 0.028 0.000 2.058 200 E HA -0.252 4.102 4.350 0.006 0.000 0.194 200 E C 1.721 178.335 176.600 0.023 0.000 0.997 200 E CA 1.411 57.831 56.400 0.032 0.000 0.801 200 E CB 0.147 29.864 29.700 0.029 0.000 0.746 200 E HN 0.451 nan 8.360 nan 0.000 0.450 201 R N 0.140 120.646 120.500 0.011 0.000 2.120 201 R HA -0.129 4.215 4.340 0.006 0.000 0.234 201 R C 2.322 178.625 176.300 0.005 0.000 1.123 201 R CA 1.377 57.480 56.100 0.004 0.000 0.975 201 R CB -0.430 29.868 30.300 -0.003 0.000 0.866 201 R HN -0.011 nan 8.270 nan 0.000 0.446 202 R N 1.533 122.038 120.500 0.007 0.000 2.066 202 R HA 0.048 4.392 4.340 0.006 0.000 0.232 202 R C 2.190 178.526 176.300 0.061 0.000 1.131 202 R CA 1.501 57.611 56.100 0.016 0.000 0.955 202 R CB -0.525 29.760 30.300 -0.025 0.000 0.851 202 R HN 0.332 nan 8.270 nan 0.000 0.432 203 I N 0.629 121.244 120.570 0.074 0.000 2.179 203 I HA -0.303 3.871 4.170 0.006 0.000 0.242 203 I C 2.174 178.311 176.117 0.032 0.000 1.088 203 I CA 1.579 62.925 61.300 0.076 0.000 1.357 203 I CB -0.277 37.768 38.000 0.076 0.000 1.051 203 I HN 0.166 nan 8.210 nan 0.000 0.409 204 K N 0.410 120.822 120.400 0.019 0.000 2.063 204 K HA -0.263 4.061 4.320 0.006 0.000 0.208 204 K C 2.110 178.700 176.600 -0.017 0.000 1.048 204 K CA 1.719 58.005 56.287 -0.003 0.000 0.928 204 K CB -0.233 32.265 32.500 -0.004 0.000 0.713 204 K HN 0.370 nan 8.250 nan 0.000 0.442 205 E N 1.053 121.249 120.200 -0.008 0.000 2.077 205 E HA -0.196 4.158 4.350 0.006 0.000 0.193 205 E C 1.953 178.536 176.600 -0.028 0.000 0.989 205 E CA 1.111 57.499 56.400 -0.021 0.000 0.800 205 E CB -0.003 29.692 29.700 -0.008 0.000 0.746 205 E HN 0.259 nan 8.360 nan 0.000 0.452 206 I N 0.346 120.923 120.570 0.011 0.000 2.353 206 I HA -0.215 3.959 4.170 0.006 0.000 0.248 206 I C 2.377 178.492 176.117 -0.005 0.000 1.119 206 I CA 0.421 61.740 61.300 0.032 0.000 1.417 206 I CB -0.054 37.984 38.000 0.064 0.000 1.078 206 I HN 0.040 nan 8.210 nan 0.000 0.421 207 V N 1.071 120.967 119.914 -0.029 0.000 2.295 207 V HA -0.326 3.798 4.120 0.006 0.000 0.246 207 V C 2.544 178.587 176.094 -0.085 0.000 1.049 207 V CA 2.022 64.292 62.300 -0.050 0.000 1.024 207 V CB -0.655 31.141 31.823 -0.045 0.000 0.648 207 V HN 0.409 nan 8.190 nan 0.000 0.447 208 K N 0.162 120.501 120.400 -0.100 0.000 2.057 208 K HA -0.244 4.080 4.320 0.006 0.000 0.207 208 K C 2.299 178.801 176.600 -0.164 0.000 1.049 208 K CA 1.847 58.048 56.287 -0.144 0.000 0.931 208 K CB -0.142 32.288 32.500 -0.116 0.000 0.714 208 K HN 0.379 nan 8.250 nan 0.000 0.440 209 K N -0.789 119.500 120.400 -0.185 0.000 2.057 209 K HA -0.145 4.179 4.320 0.006 0.000 0.206 209 K C 1.508 177.877 176.600 -0.385 0.000 1.050 209 K CA 1.429 57.520 56.287 -0.328 0.000 0.935 209 K CB 0.105 32.325 32.500 -0.466 0.000 0.715 209 K HN 0.336 nan 8.250 nan 0.000 0.439 210 H N -2.033 117.000 119.070 -0.061 0.000 3.017 210 H HA 0.248 4.808 4.556 0.006 0.000 0.255 210 H C 0.232 175.524 175.328 -0.059 0.000 0.990 210 H CA 0.216 56.232 56.048 -0.054 0.000 1.205 210 H CB 1.309 31.031 29.762 -0.067 0.000 1.460 210 H HN 0.001 nan 8.280 nan 0.000 0.478 211 S N 0.968 116.679 115.700 0.019 0.000 2.835 211 S HA 0.074 4.548 4.470 0.006 0.000 0.248 211 S C 1.444 175.990 174.600 -0.091 0.000 1.070 211 S CA -0.241 57.950 58.200 -0.015 0.000 1.090 211 S CB 1.508 64.696 63.200 -0.021 0.000 0.978 211 S HN 0.314 nan 8.310 nan 0.000 0.510 212 Q N 0.806 120.496 119.800 -0.182 0.000 2.079 212 Q HA 0.026 4.370 4.340 0.006 0.000 0.200 212 Q C -0.721 174.923 176.000 -0.593 0.000 0.974 212 Q CA 1.398 56.923 55.803 -0.463 0.000 0.840 212 Q CB 0.133 28.456 28.738 -0.691 0.000 0.898 212 Q HN 0.485 nan 8.270 nan 0.000 0.430 213 F N 1.193 121.140 119.950 -0.004 0.000 2.359 213 F HA 0.430 4.961 4.527 0.007 0.000 0.370 213 F C -0.483 175.311 175.800 -0.010 0.000 1.077 213 F CA -0.734 57.259 58.000 -0.011 0.000 1.136 213 F CB 0.967 39.957 39.000 -0.016 0.000 1.387 213 F HN -0.068 nan 8.300 nan 0.000 0.468 214 I N 0.952 121.586 120.570 0.108 0.000 2.689 214 I HA 0.307 4.481 4.170 0.006 0.000 0.299 214 I C 1.219 177.343 176.117 0.012 0.000 1.059 214 I CA -0.472 60.871 61.300 0.072 0.000 1.055 214 I CB 2.000 40.045 38.000 0.074 0.000 1.243 214 I HN 0.571 nan 8.210 nan 0.000 0.425 215 G N 4.654 113.400 108.800 -0.090 0.000 3.061 215 G HA2 0.015 3.979 3.960 0.006 0.000 0.208 215 G HA3 0.015 3.979 3.960 0.006 0.000 0.208 215 G C -0.286 174.149 174.900 -0.775 0.000 1.175 215 G CA 0.550 45.415 45.100 -0.391 0.000 0.812 215 G HN 0.469 nan 8.290 nan 0.000 0.523 216 Y N -1.142 119.183 120.300 0.041 0.000 2.534 216 Y HA 0.432 4.986 4.550 0.007 0.000 0.345 216 Y C -2.368 173.564 175.900 0.053 0.000 1.031 216 Y CA -2.763 55.365 58.100 0.047 0.000 1.022 216 Y CB 1.667 40.151 38.460 0.040 0.000 1.292 216 Y HN -0.155 nan 8.280 nan 0.000 0.459 217 P HA 0.284 nan 4.420 nan 0.000 0.271 217 P C -0.784 176.605 177.300 0.149 0.000 1.216 217 P CA 0.176 63.359 63.100 0.140 0.000 0.771 217 P CB 0.659 32.431 31.700 0.120 0.000 0.864 218 I N 2.336 122.963 120.570 0.095 0.000 2.362 218 I HA 0.234 4.408 4.170 0.006 0.000 0.289 218 I C 0.063 176.223 176.117 0.071 0.000 0.994 218 I CA -0.235 61.113 61.300 0.081 0.000 1.158 218 I CB 1.498 39.527 38.000 0.048 0.000 1.315 218 I HN 0.164 nan 8.210 nan 0.000 0.451 219 T N 7.121 121.733 114.554 0.097 0.000 2.758 219 T HA 0.360 4.714 4.350 0.006 0.000 0.285 219 T C -0.427 174.386 174.700 0.189 0.000 0.981 219 T CA -0.390 61.791 62.100 0.134 0.000 0.965 219 T CB 1.269 70.236 68.868 0.165 0.000 0.927 219 T HN 0.210 nan 8.240 nan 0.000 0.448 220 L N 5.301 126.618 121.223 0.156 0.000 2.261 220 L HA 0.507 4.851 4.340 0.006 0.000 0.289 220 L C -0.902 176.135 176.870 0.279 0.000 1.059 220 L CA -0.548 54.391 54.840 0.164 0.000 0.816 220 L CB -0.572 41.539 42.059 0.087 0.000 1.191 220 L HN 0.404 nan 8.230 nan 0.000 0.431 221 F N 4.558 124.509 119.950 0.002 0.000 2.459 221 F HA 0.326 4.856 4.527 0.006 0.000 0.346 221 F C 0.686 176.488 175.800 0.004 0.000 1.128 221 F CA -0.330 57.670 58.000 0.000 0.000 1.268 221 F CB 0.770 39.773 39.000 0.004 0.000 1.161 221 F HN 0.404 nan 8.300 nan 0.000 0.583 222 V N -0.304 119.697 119.914 0.145 0.000 2.837 222 V HA 0.569 4.693 4.120 0.006 0.000 0.310 222 V C -0.447 175.696 176.094 0.082 0.000 1.059 222 V CA -1.029 61.321 62.300 0.082 0.000 1.004 222 V CB 1.559 33.399 31.823 0.028 0.000 1.045 222 V HN 0.703 nan 8.190 nan 0.000 0.465 223 E N 1.872 122.108 120.200 0.061 0.000 2.151 223 E HA 0.760 5.114 4.350 0.006 0.000 0.275 223 E C -0.019 176.599 176.600 0.031 0.000 0.936 223 E CA -0.269 56.163 56.400 0.054 0.000 0.777 223 E CB 1.682 31.413 29.700 0.052 0.000 1.108 223 E HN 1.071 nan 8.360 nan 0.000 0.401 224 K N 0.000 120.416 120.400 0.026 0.000 2.780 224 K HA 0.000 4.324 4.320 0.006 0.000 0.191 224 K CA 0.000 nan 56.287 nan 0.000 0.838 224 K CB 0.000 nan 32.500 nan 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543