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 1uyd_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 0.000 176.613 176.600 0.022 0.000 1.382 16 E CA 0.000 56.407 56.400 0.011 0.000 0.976 16 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 17 V N 3.280 123.197 119.914 0.004 0.000 2.479 17 V HA 0.133 4.279 4.120 0.043 0.000 0.281 17 V C 0.296 176.358 176.094 -0.053 0.000 1.031 17 V CA 0.249 62.550 62.300 0.002 0.000 1.038 17 V CB 0.644 32.460 31.823 -0.011 0.000 0.981 17 V HN 0.602 nan 8.190 nan 0.000 0.478 18 E N 2.783 122.955 120.200 -0.048 0.000 2.191 18 E HA 0.457 4.833 4.350 0.043 0.000 0.278 18 E C -0.581 175.767 176.600 -0.419 0.000 0.972 18 E CA -0.472 55.787 56.400 -0.235 0.000 0.804 18 E CB 1.665 31.262 29.700 -0.171 0.000 1.110 18 E HN 0.655 nan 8.360 nan 0.000 0.394 19 T N 3.205 117.359 114.554 -0.667 0.000 2.797 19 T HA 0.482 4.858 4.350 0.043 0.000 0.279 19 T C -0.830 173.264 174.700 -1.010 0.000 0.991 19 T CA -0.508 61.210 62.100 -0.637 0.000 0.979 19 T CB 0.263 68.911 68.868 -0.366 0.000 0.943 19 T HN 0.199 nan 8.240 nan 0.000 0.444 20 F N 1.088 120.588 119.950 -0.749 0.000 2.561 20 F HA 0.705 5.258 4.527 0.044 0.000 0.321 20 F C 0.440 175.794 175.800 -0.744 0.000 1.065 20 F CA -1.374 56.111 58.000 -0.859 0.000 0.934 20 F CB 1.310 39.444 39.000 -1.443 0.000 1.215 20 F HN 0.588 nan 8.300 nan 0.000 0.471 21 A N 2.054 124.752 122.820 -0.203 0.000 2.328 21 A HA 0.591 4.937 4.320 0.043 0.000 0.284 21 A C -0.791 176.871 177.584 0.130 0.000 1.160 21 A CA -0.384 51.628 52.037 -0.041 0.000 0.818 21 A CB -0.207 18.807 19.000 0.024 0.000 1.087 21 A HN 0.545 nan 8.150 nan 0.000 0.504 22 F N 1.083 121.219 119.950 0.310 0.000 2.553 22 F HA 0.090 4.643 4.527 0.045 0.000 0.356 22 F C 1.493 177.406 175.800 0.188 0.000 1.142 22 F CA 0.822 59.035 58.000 0.355 0.000 1.322 22 F CB 0.536 39.684 39.000 0.246 0.000 1.126 22 F HN 0.620 nan 8.300 nan 0.000 0.599 23 Q N 1.372 121.392 119.800 0.366 0.000 2.354 23 Q HA 0.003 4.369 4.340 0.043 0.000 0.310 23 Q C 1.237 177.330 176.000 0.156 0.000 1.104 23 Q CA 0.273 56.199 55.803 0.205 0.000 0.968 23 Q CB 0.476 29.309 28.738 0.158 0.000 1.251 23 Q HN 0.872 nan 8.270 nan 0.000 0.411 24 A N 3.158 126.034 122.820 0.094 0.000 1.917 24 A HA -0.288 4.058 4.320 0.043 0.000 0.219 24 A C 1.690 179.279 177.584 0.009 0.000 1.182 24 A CA 2.111 54.179 52.037 0.051 0.000 0.633 24 A CB -0.321 18.699 19.000 0.033 0.000 0.819 24 A HN 0.829 nan 8.150 nan 0.000 0.448 25 E N -0.073 120.130 120.200 0.005 0.000 2.072 25 E HA -0.107 4.269 4.350 0.043 0.000 0.191 25 E C 1.912 178.459 176.600 -0.088 0.000 0.985 25 E CA 1.084 57.465 56.400 -0.031 0.000 0.801 25 E CB -0.227 29.467 29.700 -0.010 0.000 0.750 25 E HN 0.604 nan 8.360 nan 0.000 0.452 26 I N 0.896 121.411 120.570 -0.092 0.000 2.179 26 I HA -0.213 3.983 4.170 0.043 0.000 0.242 26 I C 2.318 178.189 176.117 -0.409 0.000 1.088 26 I CA 1.337 62.476 61.300 -0.268 0.000 1.357 26 I CB -1.452 36.462 38.000 -0.144 0.000 1.051 26 I HN 0.065 nan 8.210 nan 0.000 0.409 27 A N 0.392 123.071 122.820 -0.236 0.000 1.948 27 A HA -0.294 4.052 4.320 0.043 0.000 0.220 27 A C 2.389 179.850 177.584 -0.206 0.000 1.177 27 A CA 2.198 54.099 52.037 -0.226 0.000 0.636 27 A CB -0.802 18.189 19.000 -0.014 0.000 0.815 27 A HN 0.603 nan 8.150 nan 0.000 0.449 28 Q N -0.989 118.721 119.800 -0.151 0.000 2.049 28 Q HA -0.122 4.244 4.340 0.043 0.000 0.198 28 Q C 2.040 177.953 176.000 -0.145 0.000 0.971 28 Q CA 1.379 57.110 55.803 -0.120 0.000 0.833 28 Q CB -0.265 28.424 28.738 -0.082 0.000 0.896 28 Q HN 0.521 nan 8.270 nan 0.000 0.434 29 L N 0.872 121.991 121.223 -0.173 0.000 2.010 29 L HA -0.277 4.089 4.340 0.043 0.000 0.219 29 L C 2.303 179.057 176.870 -0.193 0.000 1.077 29 L CA 2.155 56.896 54.840 -0.165 0.000 0.773 29 L CB -0.426 41.510 42.059 -0.205 0.000 0.892 29 L HN 0.363 nan 8.230 nan 0.000 0.436 30 M N -1.427 117.972 119.600 -0.335 0.000 2.080 30 M HA -0.225 4.281 4.480 0.043 0.000 0.260 30 M C 2.228 178.410 176.300 -0.197 0.000 1.068 30 M CA 2.096 57.196 55.300 -0.334 0.000 1.109 30 M CB -0.535 31.721 32.600 -0.573 0.000 1.342 30 M HN 0.309 nan 8.290 nan 0.000 0.405 31 S N 1.063 116.662 115.700 -0.168 0.000 2.359 31 S HA -0.161 4.335 4.470 0.043 0.000 0.224 31 S C 1.814 176.378 174.600 -0.061 0.000 1.035 31 S CA 1.324 59.468 58.200 -0.094 0.000 1.018 31 S CB -0.595 62.561 63.200 -0.075 0.000 0.876 31 S HN 0.331 nan 8.310 nan 0.000 0.448 32 L N 1.562 122.742 121.223 -0.072 0.000 2.043 32 L HA -0.075 4.291 4.340 0.043 0.000 0.212 32 L C 1.999 178.854 176.870 -0.026 0.000 1.075 32 L CA 1.600 56.407 54.840 -0.056 0.000 0.752 32 L CB -0.427 41.580 42.059 -0.086 0.000 0.891 32 L HN 0.287 nan 8.230 nan 0.000 0.432 33 I N -1.215 119.349 120.570 -0.010 0.000 2.286 33 I HA -0.289 3.907 4.170 0.043 0.000 0.245 33 I C 2.283 178.428 176.117 0.047 0.000 1.104 33 I CA 1.256 62.575 61.300 0.032 0.000 1.397 33 I CB -0.147 37.897 38.000 0.072 0.000 1.072 33 I HN 0.206 nan 8.210 nan 0.000 0.417 34 I N 0.803 121.396 120.570 0.038 0.000 2.286 34 I HA -0.283 3.913 4.170 0.043 0.000 0.248 34 I C 1.969 178.115 176.117 0.048 0.000 1.115 34 I CA 1.309 62.639 61.300 0.051 0.000 1.392 34 I CB -0.315 37.706 38.000 0.035 0.000 1.065 34 I HN 0.322 nan 8.210 nan 0.000 0.418 35 N N -0.384 118.336 118.700 0.034 0.000 2.439 35 N HA 0.021 4.787 4.740 0.043 0.000 0.176 35 N C 0.582 176.136 175.510 0.072 0.000 1.029 35 N CA 0.428 53.506 53.050 0.046 0.000 0.886 35 N CB -0.213 38.288 38.487 0.024 0.000 1.057 35 N HN 0.161 nan 8.380 nan 0.000 0.437 36 T N 1.847 116.437 114.554 0.060 0.000 2.934 36 T HA -0.038 4.338 4.350 0.043 0.000 0.306 36 T C -0.039 174.761 174.700 0.166 0.000 1.042 36 T CA -0.077 62.080 62.100 0.095 0.000 1.145 36 T CB 0.126 69.019 68.868 0.042 0.000 0.982 36 T HN 0.025 nan 8.240 nan 0.000 0.544 37 F N 4.699 124.700 119.950 0.085 0.000 2.472 37 F HA 0.422 4.975 4.527 0.043 0.000 0.364 37 F C -0.506 175.410 175.800 0.194 0.000 1.090 37 F CA -0.659 57.405 58.000 0.108 0.000 1.188 37 F CB 0.126 39.167 39.000 0.068 0.000 1.105 37 F HN 0.564 nan 8.300 nan 0.000 0.536 38 Y N 4.838 124.766 120.300 -0.620 0.000 2.264 38 Y HA 0.195 4.766 4.550 0.036 0.000 0.321 38 Y C 0.035 175.677 175.900 -0.430 0.000 1.199 38 Y CA -0.663 57.213 58.100 -0.373 0.000 1.175 38 Y CB 0.980 39.367 38.460 -0.121 0.000 1.213 38 Y HN 0.533 nan 8.280 nan 0.000 0.414 39 S N 2.818 118.039 115.700 -0.798 0.000 2.406 39 S HA -0.123 4.373 4.470 0.043 0.000 0.228 39 S C 1.060 175.398 174.600 -0.437 0.000 1.020 39 S CA 0.870 58.745 58.200 -0.542 0.000 0.965 39 S CB -0.168 62.825 63.200 -0.346 0.000 0.798 39 S HN 0.758 nan 8.310 nan 0.000 0.488 40 N N 1.615 119.850 118.700 -0.775 0.000 3.115 40 N HA 0.034 4.800 4.740 0.043 0.000 0.305 40 N C 0.629 176.094 175.510 -0.075 0.000 1.305 40 N CA -0.057 52.751 53.050 -0.403 0.000 1.154 40 N CB 0.014 38.270 38.487 -0.386 0.000 1.454 40 N HN 0.341 nan 8.380 nan 0.000 0.551 41 K N 0.361 120.778 120.400 0.027 0.000 2.283 41 K HA -0.168 4.178 4.320 0.043 0.000 0.202 41 K C 1.737 178.454 176.600 0.195 0.000 1.048 41 K CA 0.971 57.357 56.287 0.165 0.000 0.948 41 K CB 0.106 32.688 32.500 0.136 0.000 0.742 41 K HN 0.565 nan 8.250 nan 0.000 0.458 42 E N 1.800 122.112 120.200 0.188 0.000 2.209 42 E HA -0.215 4.161 4.350 0.043 0.000 0.196 42 E C 1.768 178.284 176.600 -0.140 0.000 0.993 42 E CA 1.244 57.715 56.400 0.118 0.000 0.819 42 E CB -0.674 29.186 29.700 0.266 0.000 0.745 42 E HN 0.454 nan 8.360 nan 0.000 0.477 43 I N 0.298 120.799 120.570 -0.115 0.000 3.010 43 I HA -0.134 4.062 4.170 0.043 0.000 0.271 43 I C 2.115 178.080 176.117 -0.252 0.000 1.293 43 I CA 0.742 61.870 61.300 -0.288 0.000 1.452 43 I CB -1.062 36.817 38.000 -0.202 0.000 1.082 43 I HN 0.207 nan 8.210 nan 0.000 0.484 44 F N 0.249 120.089 119.950 -0.184 0.000 2.216 44 F HA -0.077 4.477 4.527 0.046 0.000 0.300 44 F C 1.845 177.535 175.800 -0.183 0.000 1.085 44 F CA 1.231 59.112 58.000 -0.198 0.000 1.326 44 F CB -0.875 37.972 39.000 -0.254 0.000 1.027 44 F HN 0.203 nan 8.300 nan 0.000 0.497 45 L N 2.011 122.431 121.223 -1.339 0.000 2.095 45 L HA 0.012 4.378 4.340 0.043 0.000 0.204 45 L C 2.816 179.442 176.870 -0.406 0.000 1.080 45 L CA 1.890 56.134 54.840 -0.994 0.000 0.759 45 L CB -0.807 40.624 42.059 -1.046 0.000 0.914 45 L HN 0.283 nan 8.230 nan 0.000 0.439 46 R N -1.109 119.197 120.500 -0.324 0.000 2.193 46 R HA -0.098 4.268 4.340 0.043 0.000 0.229 46 R C 1.660 177.880 176.300 -0.134 0.000 1.110 46 R CA 1.300 57.298 56.100 -0.170 0.000 0.988 46 R CB -0.697 29.526 30.300 -0.129 0.000 0.871 46 R HN 0.287 nan 8.270 nan 0.000 0.458 47 E N 1.397 121.506 120.200 -0.152 0.000 2.046 47 E HA -0.063 4.313 4.350 0.043 0.000 0.190 47 E C 2.156 178.718 176.600 -0.062 0.000 0.982 47 E CA 1.103 57.447 56.400 -0.093 0.000 0.800 47 E CB -0.223 29.427 29.700 -0.083 0.000 0.756 47 E HN 0.407 nan 8.360 nan 0.000 0.449 48 L N 0.499 121.683 121.223 -0.065 0.000 1.994 48 L HA -0.134 4.232 4.340 0.043 0.000 0.208 48 L C 2.633 179.479 176.870 -0.040 0.000 1.071 48 L CA 0.997 55.821 54.840 -0.026 0.000 0.745 48 L CB -0.561 41.498 42.059 0.000 0.000 0.892 48 L HN 0.067 nan 8.230 nan 0.000 0.431 49 I N -0.144 120.391 120.570 -0.058 0.000 2.194 49 I HA -0.351 3.845 4.170 0.043 0.000 0.246 49 I C 2.920 179.024 176.117 -0.022 0.000 1.093 49 I CA 1.753 63.030 61.300 -0.038 0.000 1.355 49 I CB -0.330 37.646 38.000 -0.040 0.000 1.046 49 I HN 0.348 nan 8.210 nan 0.000 0.413 50 S N 1.167 116.852 115.700 -0.026 0.000 2.383 50 S HA -0.172 4.324 4.470 0.043 0.000 0.227 50 S C 1.865 176.448 174.600 -0.027 0.000 1.026 50 S CA 1.463 59.655 58.200 -0.013 0.000 0.981 50 S CB -0.322 62.866 63.200 -0.020 0.000 0.818 50 S HN 0.383 nan 8.310 nan 0.000 0.472 51 N N 1.805 120.481 118.700 -0.040 0.000 2.069 51 N HA -0.046 4.720 4.740 0.043 0.000 0.191 51 N C 2.010 177.475 175.510 -0.075 0.000 1.031 51 N CA 1.656 54.673 53.050 -0.055 0.000 0.852 51 N CB -1.062 37.396 38.487 -0.049 0.000 1.018 51 N HN 0.438 nan 8.380 nan 0.000 0.423 52 S N 0.143 115.797 115.700 -0.077 0.000 2.353 52 S HA -0.150 4.346 4.470 0.043 0.000 0.222 52 S C 2.115 176.620 174.600 -0.158 0.000 1.035 52 S CA 1.388 59.519 58.200 -0.114 0.000 1.025 52 S CB -0.523 62.621 63.200 -0.094 0.000 0.902 52 S HN 0.443 nan 8.310 nan 0.000 0.440 53 S N 1.306 116.950 115.700 -0.093 0.000 2.359 53 S HA -0.196 4.300 4.470 0.043 0.000 0.224 53 S C 1.515 176.096 174.600 -0.031 0.000 1.035 53 S CA 1.697 59.873 58.200 -0.040 0.000 1.018 53 S CB -0.690 62.584 63.200 0.124 0.000 0.876 53 S HN 0.407 nan 8.310 nan 0.000 0.448 54 D N 1.457 121.840 120.400 -0.028 0.000 2.104 54 D HA -0.064 4.602 4.640 0.043 0.000 0.194 54 D C 2.226 178.488 176.300 -0.063 0.000 0.994 54 D CA 1.463 55.444 54.000 -0.031 0.000 0.830 54 D CB -0.779 39.996 40.800 -0.042 0.000 0.959 54 D HN 0.519 nan 8.370 nan 0.000 0.452 55 A N 0.201 122.959 122.820 -0.102 0.000 2.019 55 A HA -0.099 4.247 4.320 0.043 0.000 0.219 55 A C 2.352 179.840 177.584 -0.160 0.000 1.164 55 A CA 0.883 52.848 52.037 -0.121 0.000 0.644 55 A CB -0.577 18.343 19.000 -0.133 0.000 0.805 55 A HN 0.216 nan 8.150 nan 0.000 0.449 56 L N -0.979 120.086 121.223 -0.263 0.000 2.162 56 L HA -0.076 4.290 4.340 0.043 0.000 0.205 56 L C 1.925 178.709 176.870 -0.143 0.000 1.086 56 L CA 0.847 55.455 54.840 -0.386 0.000 0.778 56 L CB -0.446 41.002 42.059 -1.019 0.000 0.928 56 L HN 0.215 nan 8.230 nan 0.000 0.446 57 D N 0.370 120.768 120.400 -0.004 0.000 2.123 57 D HA -0.226 4.440 4.640 0.043 0.000 0.196 57 D C 2.070 178.428 176.300 0.097 0.000 0.992 57 D CA 1.255 55.339 54.000 0.139 0.000 0.833 57 D CB 0.017 40.882 40.800 0.109 0.000 0.954 57 D HN 0.177 nan 8.370 nan 0.000 0.455 58 K N -0.108 120.314 120.400 0.037 0.000 2.002 58 K HA -0.132 4.214 4.320 0.043 0.000 0.209 58 K C 2.093 178.743 176.600 0.083 0.000 1.048 58 K CA 0.622 56.947 56.287 0.063 0.000 0.930 58 K CB -0.194 32.315 32.500 0.015 0.000 0.714 58 K HN -0.033 nan 8.250 nan 0.000 0.438 59 I N 1.703 122.276 120.570 0.006 0.000 2.226 59 I HA -0.244 3.952 4.170 0.043 0.000 0.245 59 I C 2.329 178.458 176.117 0.020 0.000 1.100 59 I CA 1.357 62.645 61.300 -0.019 0.000 1.374 59 I CB -0.397 37.551 38.000 -0.087 0.000 1.057 59 I HN 0.150 nan 8.210 nan 0.000 0.413 60 R N -0.948 119.587 120.500 0.058 0.000 2.083 60 R HA -0.281 4.085 4.340 0.043 0.000 0.237 60 R C 2.538 178.898 176.300 0.100 0.000 1.137 60 R CA 2.183 58.335 56.100 0.088 0.000 0.951 60 R CB -0.752 29.638 30.300 0.150 0.000 0.851 60 R HN 0.465 nan 8.270 nan 0.000 0.434 61 Y N 1.488 121.799 120.300 0.017 0.000 2.114 61 Y HA -0.190 4.387 4.550 0.045 0.000 0.284 61 Y C 1.905 177.807 175.900 0.003 0.000 1.143 61 Y CA 2.066 60.173 58.100 0.011 0.000 1.135 61 Y CB -0.221 38.245 38.460 0.011 0.000 0.980 61 Y HN 0.177 nan 8.280 nan 0.000 0.499 62 E N -0.455 119.720 120.200 -0.042 0.000 2.209 62 E HA -0.199 4.177 4.350 0.043 0.000 0.196 62 E C 2.188 178.702 176.600 -0.142 0.000 0.993 62 E CA 1.413 57.736 56.400 -0.127 0.000 0.819 62 E CB -0.201 29.498 29.700 -0.001 0.000 0.745 62 E HN 0.626 nan 8.360 nan 0.000 0.477 63 S N 0.126 115.769 115.700 -0.095 0.000 2.489 63 S HA 0.003 4.499 4.470 0.043 0.000 0.228 63 S C 1.945 176.491 174.600 -0.089 0.000 0.995 63 S CA 0.125 58.280 58.200 -0.075 0.000 0.934 63 S CB -0.213 62.962 63.200 -0.040 0.000 0.771 63 S HN 0.168 nan 8.310 nan 0.000 0.522 64 L N 1.911 123.053 121.223 -0.135 0.000 2.046 64 L HA -0.059 4.307 4.340 0.043 0.000 0.208 64 L C 2.724 179.515 176.870 -0.132 0.000 1.077 64 L CA 1.657 56.419 54.840 -0.129 0.000 0.747 64 L CB -1.140 40.818 42.059 -0.168 0.000 0.896 64 L HN 0.575 nan 8.230 nan 0.000 0.432 65 T N -5.140 109.307 114.554 -0.178 0.000 3.122 65 T HA 0.071 4.447 4.350 0.043 0.000 0.250 65 T C 0.241 174.887 174.700 -0.090 0.000 1.067 65 T CA -0.176 61.847 62.100 -0.130 0.000 0.966 65 T CB 0.157 68.933 68.868 -0.154 0.000 1.002 65 T HN 0.060 nan 8.240 nan 0.000 0.542 66 D N 0.865 121.215 120.400 -0.084 0.000 2.752 66 D HA 0.291 4.957 4.640 0.043 0.000 0.242 66 D C -2.521 173.752 176.300 -0.046 0.000 1.295 66 D CA -1.816 52.151 54.000 -0.054 0.000 0.846 66 D CB 1.442 42.214 40.800 -0.046 0.000 1.454 66 D HN -0.116 nan 8.370 nan 0.000 0.535 67 P HA -0.159 nan 4.420 nan 0.000 0.220 67 P C 1.418 178.703 177.300 -0.024 0.000 1.144 67 P CA 1.144 64.227 63.100 -0.030 0.000 0.800 67 P CB 0.256 31.942 31.700 -0.024 0.000 0.772 68 S N -0.992 114.695 115.700 -0.022 0.000 2.481 68 S HA -0.086 4.410 4.470 0.043 0.000 0.231 68 S C 1.749 176.336 174.600 -0.021 0.000 0.996 68 S CA 0.744 58.934 58.200 -0.018 0.000 0.942 68 S CB -0.736 62.456 63.200 -0.013 0.000 0.768 68 S HN 0.115 nan 8.310 nan 0.000 0.520 69 K N 0.687 121.070 120.400 -0.028 0.000 2.281 69 K HA 0.124 4.470 4.320 0.043 0.000 0.203 69 K C 1.347 177.920 176.600 -0.044 0.000 1.046 69 K CA 1.043 57.306 56.287 -0.039 0.000 0.938 69 K CB -0.311 32.161 32.500 -0.046 0.000 0.737 69 K HN 0.439 nan 8.250 nan 0.000 0.458 70 L N 0.485 121.688 121.223 -0.033 0.000 2.607 70 L HA -0.006 4.360 4.340 0.043 0.000 0.228 70 L C 0.683 177.541 176.870 -0.021 0.000 1.123 70 L CA -0.068 54.755 54.840 -0.029 0.000 0.890 70 L CB 0.084 42.132 42.059 -0.019 0.000 1.103 70 L HN 0.058 nan 8.230 nan 0.000 0.468 71 D N 0.008 120.397 120.400 -0.019 0.000 2.263 71 D HA -0.140 4.526 4.640 0.043 0.000 0.208 71 D C 2.102 178.394 176.300 -0.014 0.000 0.971 71 D CA 1.396 55.388 54.000 -0.013 0.000 0.867 71 D CB 0.101 40.894 40.800 -0.011 0.000 0.929 71 D HN 0.330 nan 8.370 nan 0.000 0.492 72 S N -0.742 114.944 115.700 -0.024 0.000 2.603 72 S HA 0.360 4.856 4.470 0.043 0.000 0.220 72 S C 1.054 175.639 174.600 -0.026 0.000 0.967 72 S CA 0.125 58.309 58.200 -0.026 0.000 0.920 72 S CB 0.577 63.754 63.200 -0.039 0.000 0.773 72 S HN 0.274 nan 8.310 nan 0.000 0.529 73 G N 0.819 109.606 108.800 -0.021 0.000 2.350 73 G HA2 0.128 4.114 3.960 0.043 0.000 0.274 73 G HA3 0.128 4.114 3.960 0.043 0.000 0.274 73 G C -0.103 174.790 174.900 -0.012 0.000 1.621 73 G CA -0.802 44.291 45.100 -0.012 0.000 0.935 73 G HN -0.032 nan 8.290 nan 0.000 0.694 74 K N 0.214 120.619 120.400 0.008 0.000 2.228 74 K HA 0.016 4.362 4.320 0.043 0.000 0.202 74 K C 0.646 177.266 176.600 0.032 0.000 1.051 74 K CA 0.722 57.018 56.287 0.016 0.000 0.960 74 K CB 0.254 32.768 32.500 0.024 0.000 0.743 74 K HN 0.609 nan 8.250 nan 0.000 0.458 75 E N 1.304 121.535 120.200 0.052 0.000 2.290 75 E HA 0.138 4.514 4.350 0.043 0.000 0.277 75 E C -0.611 176.014 176.600 0.042 0.000 1.035 75 E CA 0.140 56.611 56.400 0.117 0.000 0.873 75 E CB 0.592 30.435 29.700 0.238 0.000 1.029 75 E HN 0.051 nan 8.360 nan 0.000 0.419 76 L N 6.074 127.353 121.223 0.094 0.000 2.295 76 L HA 0.461 4.827 4.340 0.043 0.000 0.281 76 L C -0.089 176.852 176.870 0.118 0.000 1.018 76 L CA -0.608 54.237 54.840 0.008 0.000 0.841 76 L CB 0.032 42.158 42.059 0.113 0.000 1.218 76 L HN 0.681 nan 8.230 nan 0.000 0.424 77 H N 2.983 122.052 119.070 -0.001 0.000 2.948 77 H HA 0.616 5.198 4.556 0.043 0.000 0.315 77 H C -1.601 173.720 175.328 -0.012 0.000 1.360 77 H CA -1.026 55.052 56.048 0.049 0.000 1.125 77 H CB 2.162 31.971 29.762 0.079 0.000 1.844 77 H HN 0.331 nan 8.280 nan 0.000 0.529 78 I N 1.553 122.274 120.570 0.251 0.000 2.499 78 I HA 0.271 4.467 4.170 0.043 0.000 0.288 78 I C -0.921 175.310 176.117 0.190 0.000 1.048 78 I CA -0.537 60.848 61.300 0.141 0.000 1.062 78 I CB 2.024 40.066 38.000 0.070 0.000 1.238 78 I HN 0.478 nan 8.210 nan 0.000 0.426 79 N N 6.655 125.429 118.700 0.124 0.000 2.342 79 N HA 0.622 5.388 4.740 0.043 0.000 0.293 79 N C -1.325 174.139 175.510 -0.077 0.000 1.026 79 N CA -0.738 52.331 53.050 0.032 0.000 0.857 79 N CB 2.263 40.676 38.487 -0.122 0.000 1.256 79 N HN 0.361 nan 8.380 nan 0.000 0.484 80 L N 3.404 124.604 121.223 -0.040 0.000 2.280 80 L HA 0.554 4.920 4.340 0.043 0.000 0.287 80 L C -0.658 176.154 176.870 -0.097 0.000 1.023 80 L CA -0.522 54.290 54.840 -0.046 0.000 0.819 80 L CB 0.807 42.882 42.059 0.026 0.000 1.212 80 L HN 0.435 nan 8.230 nan 0.000 0.420 81 I N 5.254 125.727 120.570 -0.162 0.000 2.420 81 I HA 0.348 4.544 4.170 0.043 0.000 0.282 81 I C -2.337 173.754 176.117 -0.043 0.000 1.019 81 I CA -1.850 59.344 61.300 -0.176 0.000 1.130 81 I CB 1.828 39.607 38.000 -0.368 0.000 1.262 81 I HN 0.331 nan 8.210 nan 0.000 0.454 82 P HA 0.219 nan 4.420 nan 0.000 0.288 82 P C -1.029 176.296 177.300 0.042 0.000 1.267 82 P CA -0.505 62.622 63.100 0.045 0.000 0.815 82 P CB 1.257 33.001 31.700 0.072 0.000 0.989 83 N N 2.382 121.099 118.700 0.030 0.000 2.581 83 N HA 0.119 4.885 4.740 0.043 0.000 0.279 83 N C 0.453 175.982 175.510 0.032 0.000 1.124 83 N CA -0.312 52.757 53.050 0.032 0.000 0.833 83 N CB 1.122 39.623 38.487 0.023 0.000 1.338 83 N HN 0.107 nan 8.380 nan 0.000 0.533 84 K N 1.322 121.744 120.400 0.035 0.000 2.148 84 K HA -0.124 4.222 4.320 0.043 0.000 0.204 84 K C 1.636 178.256 176.600 0.032 0.000 1.050 84 K CA 1.235 57.542 56.287 0.032 0.000 0.942 84 K CB 0.259 32.776 32.500 0.029 0.000 0.724 84 K HN 0.558 nan 8.250 nan 0.000 0.446 85 Q N 0.724 120.544 119.800 0.033 0.000 2.119 85 Q HA -0.160 4.206 4.340 0.043 0.000 0.201 85 Q C 0.615 176.638 176.000 0.039 0.000 0.972 85 Q CA 1.643 57.465 55.803 0.033 0.000 0.847 85 Q CB 0.294 29.051 28.738 0.032 0.000 0.903 85 Q HN 0.243 nan 8.270 nan 0.000 0.433 86 D N -0.201 120.225 120.400 0.043 0.000 2.350 86 D HA 0.015 4.681 4.640 0.043 0.000 0.213 86 D C -0.076 176.263 176.300 0.065 0.000 1.031 86 D CA 0.096 54.131 54.000 0.058 0.000 0.861 86 D CB 0.054 40.890 40.800 0.060 0.000 0.926 86 D HN 0.185 nan 8.370 nan 0.000 0.520 87 R N 1.088 121.616 120.500 0.046 0.000 3.267 87 R HA -0.150 4.216 4.340 0.043 0.000 0.254 87 R C -0.941 175.373 176.300 0.024 0.000 0.993 87 R CA 0.856 56.981 56.100 0.042 0.000 0.670 87 R CB -2.122 28.209 30.300 0.053 0.000 1.125 87 R HN 0.334 nan 8.270 nan 0.000 0.434 88 T N -1.789 112.760 114.554 -0.007 0.000 2.893 88 T HA 0.647 5.023 4.350 0.043 0.000 0.291 88 T C -0.472 174.201 174.700 -0.045 0.000 1.028 88 T CA -1.127 60.928 62.100 -0.076 0.000 0.995 88 T CB 2.356 71.135 68.868 -0.148 0.000 1.051 88 T HN 0.163 nan 8.240 nan 0.000 0.470 89 L N 1.919 123.108 121.223 -0.057 0.000 2.333 89 L HA 0.726 5.092 4.340 0.043 0.000 0.280 89 L C -0.603 176.239 176.870 -0.046 0.000 1.004 89 L CA -0.003 54.830 54.840 -0.011 0.000 0.820 89 L CB 2.011 44.112 42.059 0.070 0.000 1.247 89 L HN 0.954 nan 8.230 nan 0.000 0.416 90 T N 6.056 120.578 114.554 -0.055 0.000 2.807 90 T HA 0.615 4.991 4.350 0.043 0.000 0.279 90 T C -0.584 174.076 174.700 -0.067 0.000 0.993 90 T CA -0.072 61.984 62.100 -0.073 0.000 0.970 90 T CB 1.031 69.838 68.868 -0.101 0.000 0.950 90 T HN 0.323 nan 8.240 nan 0.000 0.441 91 I N 3.690 124.234 120.570 -0.043 0.000 2.359 91 I HA 0.340 4.536 4.170 0.043 0.000 0.284 91 I C -0.306 175.780 176.117 -0.051 0.000 1.018 91 I CA -0.455 60.822 61.300 -0.037 0.000 1.173 91 I CB 1.229 39.224 38.000 -0.008 0.000 1.326 91 I HN 0.320 nan 8.210 nan 0.000 0.462 92 V N 5.689 125.562 119.914 -0.069 0.000 2.435 92 V HA 0.626 4.772 4.120 0.043 0.000 0.290 92 V C -0.467 175.592 176.094 -0.058 0.000 1.030 92 V CA -0.533 61.727 62.300 -0.066 0.000 0.881 92 V CB 1.658 33.432 31.823 -0.082 0.000 0.983 92 V HN 0.855 nan 8.190 nan 0.000 0.445 93 D N 1.220 121.561 120.400 -0.098 0.000 2.581 93 D HA 0.487 5.153 4.640 0.043 0.000 0.232 93 D C 0.022 176.187 176.300 -0.224 0.000 1.143 93 D CA -0.452 53.448 54.000 -0.166 0.000 0.881 93 D CB 2.007 42.707 40.800 -0.167 0.000 1.500 93 D HN 0.492 nan 8.370 nan 0.000 0.458 94 T N -1.417 112.935 114.554 -0.338 0.000 3.242 94 T HA 0.547 4.923 4.350 0.043 0.000 0.253 94 T C 0.825 175.381 174.700 -0.239 0.000 0.946 94 T CA -0.496 61.430 62.100 -0.289 0.000 0.944 94 T CB -0.263 68.381 68.868 -0.374 0.000 1.122 94 T HN 0.549 nan 8.240 nan 0.000 0.546 95 G N 0.731 109.395 108.800 -0.226 0.000 2.508 95 G HA2 0.486 4.472 3.960 0.043 0.000 0.278 95 G HA3 0.486 4.472 3.960 0.043 0.000 0.278 95 G C 0.801 175.597 174.900 -0.174 0.000 1.389 95 G CA -0.856 44.119 45.100 -0.209 0.000 1.050 95 G HN 0.397 nan 8.290 nan 0.000 0.522 96 I N -0.182 120.292 120.570 -0.160 0.000 2.454 96 I HA 0.123 4.319 4.170 0.043 0.000 0.254 96 I C 1.457 177.436 176.117 -0.231 0.000 1.156 96 I CA 1.729 62.907 61.300 -0.202 0.000 1.433 96 I CB -0.462 37.454 38.000 -0.140 0.000 1.082 96 I HN 0.993 nan 8.210 nan 0.000 0.432 97 G N 0.478 109.211 108.800 -0.112 0.000 2.828 97 G HA2 -0.254 3.732 3.960 0.043 0.000 0.463 97 G HA3 -0.254 3.732 3.960 0.043 0.000 0.463 97 G C -0.487 174.475 174.900 0.105 0.000 1.394 97 G CA -0.161 44.922 45.100 -0.029 0.000 0.862 97 G HN 0.236 nan 8.290 nan 0.000 0.540 98 M N 0.794 120.457 119.600 0.105 0.000 2.464 98 M HA 0.530 5.036 4.480 0.043 0.000 0.308 98 M C 0.763 177.105 176.300 0.070 0.000 1.127 98 M CA -0.417 54.920 55.300 0.063 0.000 0.913 98 M CB 2.562 35.110 32.600 -0.087 0.000 1.689 98 M HN 1.039 nan 8.290 nan 0.000 0.445 99 T N -2.080 112.428 114.554 -0.077 0.000 2.816 99 T HA 0.301 4.677 4.350 0.043 0.000 0.282 99 T C 0.921 175.512 174.700 -0.181 0.000 0.993 99 T CA -0.727 61.315 62.100 -0.097 0.000 0.994 99 T CB 1.402 70.130 68.868 -0.233 0.000 1.025 99 T HN 0.811 nan 8.240 nan 0.000 0.529 100 K N 0.284 120.502 120.400 -0.303 0.000 2.063 100 K HA -0.137 4.209 4.320 0.043 0.000 0.208 100 K C 2.415 178.826 176.600 -0.315 0.000 1.048 100 K CA 1.390 57.332 56.287 -0.576 0.000 0.928 100 K CB -0.841 31.267 32.500 -0.654 0.000 0.713 100 K HN 0.740 nan 8.250 nan 0.000 0.442 101 A N 1.336 124.031 122.820 -0.208 0.000 1.972 101 A HA -0.179 4.167 4.320 0.043 0.000 0.219 101 A C 1.617 179.106 177.584 -0.158 0.000 1.169 101 A CA 1.810 53.754 52.037 -0.155 0.000 0.635 101 A CB -0.430 18.503 19.000 -0.112 0.000 0.810 101 A HN 0.359 nan 8.150 nan 0.000 0.446 102 D N 0.289 120.584 120.400 -0.174 0.000 2.087 102 D HA -0.154 4.512 4.640 0.043 0.000 0.192 102 D C 1.980 178.152 176.300 -0.213 0.000 0.993 102 D CA 1.298 55.192 54.000 -0.177 0.000 0.828 102 D CB -0.398 40.296 40.800 -0.177 0.000 0.968 102 D HN 0.443 nan 8.370 nan 0.000 0.448 103 L N 0.212 121.292 121.223 -0.238 0.000 2.046 103 L HA -0.147 4.219 4.340 0.043 0.000 0.208 103 L C 2.534 179.284 176.870 -0.201 0.000 1.077 103 L CA 0.893 55.584 54.840 -0.248 0.000 0.747 103 L CB -0.237 41.725 42.059 -0.162 0.000 0.896 103 L HN 0.047 nan 8.230 nan 0.000 0.432 104 I N -1.167 119.281 120.570 -0.203 0.000 2.429 104 I HA -0.126 4.070 4.170 0.043 0.000 0.247 104 I C 1.938 177.994 176.117 -0.102 0.000 1.099 104 I CA 0.770 61.934 61.300 -0.226 0.000 1.422 104 I CB -0.052 37.691 38.000 -0.428 0.000 1.112 104 I HN 0.292 nan 8.210 nan 0.000 0.430 105 N N -0.053 118.585 118.700 -0.102 0.000 2.820 105 N HA 0.041 4.807 4.740 0.043 0.000 0.236 105 N C 1.458 176.941 175.510 -0.046 0.000 1.023 105 N CA 0.387 53.410 53.050 -0.046 0.000 1.062 105 N CB -0.477 37.988 38.487 -0.037 0.000 1.582 105 N HN 0.073 nan 8.380 nan 0.000 0.485 106 N N 2.087 120.744 118.700 -0.071 0.000 2.036 106 N HA -0.099 4.667 4.740 0.043 0.000 0.195 106 N C 1.951 177.425 175.510 -0.059 0.000 1.037 106 N CA 0.919 53.932 53.050 -0.062 0.000 0.855 106 N CB -0.615 37.824 38.487 -0.080 0.000 1.033 106 N HN 0.229 nan 8.380 nan 0.000 0.423 107 L N -0.027 121.138 121.223 -0.095 0.000 2.056 107 L HA -0.030 4.336 4.340 0.043 0.000 0.207 107 L C 2.456 179.305 176.870 -0.034 0.000 1.078 107 L CA 1.292 56.071 54.840 -0.102 0.000 0.749 107 L CB -0.850 41.087 42.059 -0.203 0.000 0.901 107 L HN 0.230 nan 8.230 nan 0.000 0.433 108 G N -1.388 107.408 108.800 -0.007 0.000 2.422 108 G HA2 -0.255 3.731 3.960 0.043 0.000 0.218 108 G HA3 -0.255 3.731 3.960 0.043 0.000 0.218 108 G C 1.654 176.595 174.900 0.067 0.000 1.140 108 G CA 1.190 46.336 45.100 0.077 0.000 0.775 108 G HN 0.265 nan 8.290 nan 0.000 0.545 109 T N 0.864 115.440 114.554 0.036 0.000 2.708 109 T HA -0.072 4.303 4.350 0.043 0.000 0.266 109 T C 2.467 177.186 174.700 0.031 0.000 1.037 109 T CA 1.215 63.335 62.100 0.033 0.000 1.146 109 T CB -0.248 68.631 68.868 0.019 0.000 0.865 109 T HN 0.289 nan 8.240 nan 0.000 0.435 110 I N 1.355 121.936 120.570 0.020 0.000 2.208 110 I HA -0.130 4.066 4.170 0.043 0.000 0.245 110 I C 2.915 179.059 176.117 0.046 0.000 1.097 110 I CA 1.294 62.607 61.300 0.023 0.000 1.363 110 I CB -0.565 37.438 38.000 0.005 0.000 1.051 110 I HN 0.238 nan 8.210 nan 0.000 0.413 111 A N 0.621 123.478 122.820 0.063 0.000 2.019 111 A HA -0.223 4.123 4.320 0.043 0.000 0.219 111 A C 2.411 180.046 177.584 0.085 0.000 1.164 111 A CA 1.522 53.620 52.037 0.102 0.000 0.644 111 A CB -0.512 18.593 19.000 0.176 0.000 0.805 111 A HN 0.377 nan 8.150 nan 0.000 0.449 112 K N 0.520 120.960 120.400 0.067 0.000 2.057 112 K HA -0.171 4.175 4.320 0.043 0.000 0.207 112 K C 2.319 178.950 176.600 0.052 0.000 1.049 112 K CA 1.894 58.213 56.287 0.053 0.000 0.931 112 K CB -0.186 32.344 32.500 0.050 0.000 0.714 112 K HN 0.626 nan 8.250 nan 0.000 0.440 113 S N -0.569 115.165 115.700 0.058 0.000 2.387 113 S HA -0.040 4.456 4.470 0.043 0.000 0.226 113 S C 2.209 176.868 174.600 0.098 0.000 1.026 113 S CA 0.904 59.143 58.200 0.065 0.000 0.972 113 S CB -0.616 62.619 63.200 0.057 0.000 0.814 113 S HN 0.438 nan 8.310 nan 0.000 0.477 114 G N 1.433 110.303 108.800 0.117 0.000 2.422 114 G HA2 -0.136 3.850 3.960 0.043 0.000 0.218 114 G HA3 -0.136 3.850 3.960 0.043 0.000 0.218 114 G C 1.442 176.445 174.900 0.171 0.000 1.146 114 G CA 1.443 46.653 45.100 0.183 0.000 0.769 114 G HN 0.555 nan 8.290 nan 0.000 0.547 115 T N 0.390 115.009 114.554 0.109 0.000 2.674 115 T HA -0.095 4.281 4.350 0.043 0.000 0.265 115 T C 2.191 176.916 174.700 0.041 0.000 1.039 115 T CA 1.525 63.673 62.100 0.081 0.000 1.150 115 T CB -0.172 68.710 68.868 0.023 0.000 0.864 115 T HN 0.381 nan 8.240 nan 0.000 0.427 116 K N 1.091 121.508 120.400 0.028 0.000 1.987 116 K HA -0.167 4.179 4.320 0.043 0.000 0.216 116 K C 2.565 179.158 176.600 -0.011 0.000 1.051 116 K CA 1.550 57.838 56.287 0.002 0.000 0.942 116 K CB -0.509 32.002 32.500 0.018 0.000 0.722 116 K HN 0.253 nan 8.250 nan 0.000 0.444 117 A N 0.984 123.835 122.820 0.052 0.000 1.884 117 A HA -0.246 4.100 4.320 0.043 0.000 0.219 117 A C 2.088 179.559 177.584 -0.189 0.000 1.197 117 A CA 1.966 54.056 52.037 0.088 0.000 0.637 117 A CB -1.115 18.077 19.000 0.321 0.000 0.827 117 A HN 0.575 nan 8.150 nan 0.000 0.450 118 F N -0.038 119.524 119.950 -0.646 0.000 2.065 118 F HA -0.207 4.342 4.527 0.038 0.000 0.298 118 F C 2.367 177.814 175.800 -0.587 0.000 1.112 118 F CA 2.096 59.392 58.000 -1.175 0.000 1.212 118 F CB -0.554 38.011 39.000 -0.725 0.000 0.975 118 F HN 0.203 nan 8.300 nan 0.000 0.476 119 M N -0.122 119.238 119.600 -0.401 0.000 2.117 119 M HA -0.219 4.287 4.480 0.043 0.000 0.262 119 M C 2.141 178.250 176.300 -0.319 0.000 1.065 119 M CA 1.886 56.942 55.300 -0.407 0.000 1.114 119 M CB -0.452 32.011 32.600 -0.229 0.000 1.361 119 M HN 0.178 nan 8.290 nan 0.000 0.408 120 E N 0.036 120.107 120.200 -0.214 0.000 2.085 120 E HA -0.208 4.168 4.350 0.043 0.000 0.194 120 E C 2.013 178.527 176.600 -0.144 0.000 0.994 120 E CA 1.388 57.706 56.400 -0.137 0.000 0.801 120 E CB -0.197 29.467 29.700 -0.060 0.000 0.743 120 E HN 0.538 nan 8.360 nan 0.000 0.453 121 A N 1.090 123.796 122.820 -0.190 0.000 1.930 121 A HA -0.138 4.208 4.320 0.043 0.000 0.217 121 A C 2.185 179.672 177.584 -0.163 0.000 1.175 121 A CA 0.924 52.897 52.037 -0.106 0.000 0.627 121 A CB -0.565 18.428 19.000 -0.011 0.000 0.815 121 A HN 0.125 nan 8.150 nan 0.000 0.443 122 L N -0.350 120.668 121.223 -0.342 0.000 2.083 122 L HA -0.178 4.188 4.340 0.043 0.000 0.209 122 L C 0.858 177.619 176.870 -0.182 0.000 1.083 122 L CA 0.772 55.421 54.840 -0.318 0.000 0.752 122 L CB -0.499 41.252 42.059 -0.513 0.000 0.899 122 L HN 0.514 nan 8.230 nan 0.000 0.433 123 Q N 0.123 119.826 119.800 -0.162 0.000 2.472 123 Q HA 0.457 4.823 4.340 0.043 0.000 0.227 123 Q C 0.384 176.347 176.000 -0.063 0.000 1.156 123 Q CA 0.516 56.261 55.803 -0.096 0.000 0.924 123 Q CB 0.867 29.550 28.738 -0.091 0.000 1.354 123 Q HN 0.338 nan 8.270 nan 0.000 0.525 124 A N 1.804 124.600 122.820 -0.040 0.000 2.454 124 A HA 0.197 4.543 4.320 0.043 0.000 0.219 124 A C 0.954 178.536 177.584 -0.004 0.000 2.875 124 A CA -0.083 51.946 52.037 -0.014 0.000 1.571 124 A CB -1.169 17.828 19.000 -0.005 0.000 0.160 124 A HN 1.154 nan 8.150 nan 0.000 0.550 125 G N -0.393 108.396 108.800 -0.019 0.000 2.225 125 G HA2 0.219 4.205 3.960 0.043 0.000 0.264 125 G HA3 0.219 4.205 3.960 0.043 0.000 0.264 125 G C 0.736 175.647 174.900 0.018 0.000 1.060 125 G CA 1.088 46.186 45.100 -0.003 0.000 0.833 125 G HN 2.292 nan 8.290 nan 0.000 0.498 126 A N -0.203 122.623 122.820 0.010 0.000 2.296 126 A HA 0.670 5.016 4.320 0.043 0.000 0.264 126 A C 0.601 178.199 177.584 0.023 0.000 1.097 126 A CA 0.347 52.417 52.037 0.056 0.000 0.811 126 A CB 0.529 19.592 19.000 0.105 0.000 1.072 126 A HN 0.910 nan 8.150 nan 0.000 0.495 127 D N -0.808 119.639 120.400 0.078 0.000 2.497 127 D HA 0.326 4.992 4.640 0.043 0.000 0.243 127 D C 0.670 176.984 176.300 0.023 0.000 1.039 127 D CA -0.609 53.411 54.000 0.033 0.000 1.052 127 D CB 1.040 41.920 40.800 0.133 0.000 1.344 127 D HN 0.286 nan 8.370 nan 0.000 0.553 128 I N 0.595 121.024 120.570 -0.234 0.000 2.423 128 I HA -0.300 3.896 4.170 0.043 0.000 0.254 128 I C 2.469 178.569 176.117 -0.029 0.000 1.151 128 I CA 1.689 62.877 61.300 -0.187 0.000 1.421 128 I CB -0.273 37.298 38.000 -0.716 0.000 1.079 128 I HN 0.472 nan 8.210 nan 0.000 0.431 129 S N 0.405 116.111 115.700 0.009 0.000 2.469 129 S HA -0.144 4.352 4.470 0.043 0.000 0.238 129 S C 1.739 176.395 174.600 0.093 0.000 0.998 129 S CA 0.917 59.183 58.200 0.110 0.000 0.957 129 S CB -0.440 62.878 63.200 0.196 0.000 0.764 129 S HN 0.462 nan 8.310 nan 0.000 0.514 130 M N 0.571 120.279 119.600 0.180 0.000 2.561 130 M HA 0.379 4.885 4.480 0.043 0.000 0.238 130 M C 1.713 178.163 176.300 0.250 0.000 1.131 130 M CA 0.082 55.524 55.300 0.237 0.000 1.046 130 M CB -0.298 32.518 32.600 0.360 0.000 1.532 130 M HN 0.325 nan 8.290 nan 0.000 0.497 131 I N 0.675 121.226 120.570 -0.033 0.000 2.236 131 I HA -0.297 3.899 4.170 0.043 0.000 0.249 131 I C 2.110 178.106 176.117 -0.201 0.000 1.102 131 I CA 1.737 62.671 61.300 -0.611 0.000 1.365 131 I CB -0.152 37.417 38.000 -0.718 0.000 1.051 131 I HN 0.396 nan 8.210 nan 0.000 0.420 132 G N -0.410 108.334 108.800 -0.094 0.000 2.422 132 G HA2 -0.272 3.714 3.960 0.043 0.000 0.218 132 G HA3 -0.272 3.714 3.960 0.043 0.000 0.218 132 G C 1.424 176.268 174.900 -0.093 0.000 1.146 132 G CA 0.510 45.564 45.100 -0.077 0.000 0.769 132 G HN 0.535 nan 8.290 nan 0.000 0.547 133 Q N -0.813 118.894 119.800 -0.155 0.000 2.500 133 Q HA 0.063 4.429 4.340 0.043 0.000 0.213 133 Q C 0.794 176.472 176.000 -0.537 0.000 0.974 133 Q CA 0.441 56.015 55.803 -0.381 0.000 0.918 133 Q CB -0.041 28.352 28.738 -0.575 0.000 0.980 133 Q HN 0.646 nan 8.270 nan 0.000 0.505 134 F N -1.506 118.395 119.950 -0.082 0.000 2.683 134 F HA 0.328 4.879 4.527 0.040 0.000 0.306 134 F C 1.341 177.107 175.800 -0.056 0.000 1.102 134 F CA 0.078 58.047 58.000 -0.052 0.000 1.244 134 F CB 0.953 39.930 39.000 -0.039 0.000 1.029 134 F HN 0.022 nan 8.300 nan 0.000 0.545 135 G N 0.935 109.759 108.800 0.040 0.000 2.166 135 G HA2 -0.314 3.672 3.960 0.043 0.000 0.260 135 G HA3 -0.314 3.672 3.960 0.043 0.000 0.260 135 G C 0.641 175.567 174.900 0.043 0.000 0.986 135 G CA 0.688 45.800 45.100 0.021 0.000 0.683 135 G HN 0.609 nan 8.290 nan 0.000 0.527 136 V N -2.449 117.492 119.914 0.046 0.000 3.085 136 V HA 0.693 4.839 4.120 0.043 0.000 0.345 136 V C 1.899 178.031 176.094 0.062 0.000 1.397 136 V CA 0.979 63.349 62.300 0.116 0.000 1.165 136 V CB 0.079 31.991 31.823 0.149 0.000 1.153 136 V HN 0.695 nan 8.190 nan 0.000 0.495 137 G N 0.505 109.294 108.800 -0.018 0.000 2.470 137 G HA2 -0.255 3.731 3.960 0.043 0.000 0.220 137 G HA3 -0.255 3.731 3.960 0.043 0.000 0.220 137 G C 1.129 176.009 174.900 -0.033 0.000 1.121 137 G CA 1.038 46.105 45.100 -0.054 0.000 0.766 137 G HN 0.591 nan 8.290 nan 0.000 0.553 138 F N 1.129 120.970 119.950 -0.181 0.000 2.115 138 F HA -0.192 4.361 4.527 0.043 0.000 0.300 138 F C 2.163 177.816 175.800 -0.245 0.000 1.092 138 F CA 1.251 59.075 58.000 -0.294 0.000 1.245 138 F CB -0.224 38.468 39.000 -0.513 0.000 0.995 138 F HN 0.235 nan 8.300 nan 0.000 0.481 139 Y N 0.435 120.661 120.300 -0.123 0.000 2.571 139 Y HA -0.097 4.478 4.550 0.042 0.000 0.294 139 Y C 2.810 178.667 175.900 -0.071 0.000 1.141 139 Y CA 0.896 58.938 58.100 -0.098 0.000 1.308 139 Y CB -1.231 37.242 38.460 0.021 0.000 1.002 139 Y HN 0.231 nan 8.280 nan 0.000 0.551 140 S N -0.171 115.523 115.700 -0.010 0.000 2.465 140 S HA -0.234 4.262 4.470 0.043 0.000 0.241 140 S C 2.246 176.803 174.600 -0.072 0.000 1.000 140 S CA 0.693 58.888 58.200 -0.008 0.000 0.964 140 S CB -0.626 62.568 63.200 -0.010 0.000 0.763 140 S HN 0.395 nan 8.310 nan 0.000 0.512 141 A N 0.750 123.414 122.820 -0.259 0.000 1.986 141 A HA -0.062 4.284 4.320 0.043 0.000 0.220 141 A C 1.776 179.044 177.584 -0.527 0.000 1.171 141 A CA 1.398 53.160 52.037 -0.459 0.000 0.640 141 A CB -1.103 17.447 19.000 -0.749 0.000 0.811 141 A HN 0.681 nan 8.150 nan 0.000 0.451 142 Y N -0.148 120.049 120.300 -0.172 0.000 2.578 142 Y HA 0.104 4.679 4.550 0.042 0.000 0.297 142 Y C 1.831 177.682 175.900 -0.081 0.000 1.176 142 Y CA 0.366 58.411 58.100 -0.092 0.000 1.315 142 Y CB -0.369 38.078 38.460 -0.023 0.000 1.031 142 Y HN 0.219 nan 8.280 nan 0.000 0.524 143 L N -0.839 120.369 121.223 -0.025 0.000 2.093 143 L HA -0.152 4.214 4.340 0.043 0.000 0.208 143 L C 2.020 178.824 176.870 -0.109 0.000 1.085 143 L CA 1.401 56.227 54.840 -0.023 0.000 0.755 143 L CB -0.414 41.656 42.059 0.018 0.000 0.904 143 L HN 0.282 nan 8.230 nan 0.000 0.435 144 V N -4.926 114.811 119.914 -0.296 0.000 3.572 144 V HA 0.467 4.613 4.120 0.043 0.000 0.260 144 V C 0.780 176.705 176.094 -0.283 0.000 1.324 144 V CA 0.019 62.104 62.300 -0.357 0.000 1.068 144 V CB 0.058 31.402 31.823 -0.799 0.000 0.837 144 V HN 0.095 nan 8.190 nan 0.000 0.450 145 A N 1.705 124.336 122.820 -0.314 0.000 2.292 145 A HA 0.625 4.971 4.320 0.043 0.000 0.319 145 A C 0.985 178.519 177.584 -0.084 0.000 1.206 145 A CA 0.173 52.070 52.037 -0.233 0.000 0.835 145 A CB 0.882 19.657 19.000 -0.375 0.000 1.164 145 A HN 0.580 nan 8.150 nan 0.000 0.505 146 E N 1.895 122.108 120.200 0.021 0.000 2.299 146 E HA 0.024 4.400 4.350 0.043 0.000 0.193 146 E C 0.395 177.090 176.600 0.159 0.000 0.998 146 E CA 0.760 57.219 56.400 0.098 0.000 0.851 146 E CB 0.181 29.925 29.700 0.074 0.000 0.795 146 E HN 0.494 nan 8.360 nan 0.000 0.492 147 K N 0.540 121.025 120.400 0.142 0.000 2.543 147 K HA 0.366 4.712 4.320 0.043 0.000 0.255 147 K C -1.942 174.808 176.600 0.249 0.000 0.934 147 K CA -0.691 55.716 56.287 0.201 0.000 0.810 147 K CB 2.623 35.145 32.500 0.037 0.000 1.315 147 K HN -0.042 nan 8.250 nan 0.000 0.433 148 V N 2.648 122.732 119.914 0.283 0.000 2.495 148 V HA 0.450 4.596 4.120 0.043 0.000 0.298 148 V C -0.653 175.755 176.094 0.523 0.000 1.031 148 V CA -0.633 61.854 62.300 0.312 0.000 0.871 148 V CB 1.873 33.801 31.823 0.175 0.000 0.988 148 V HN 0.856 nan 8.190 nan 0.000 0.432 149 T N 4.160 118.980 114.554 0.443 0.000 2.770 149 T HA 0.569 4.945 4.350 0.043 0.000 0.283 149 T C -0.435 174.493 174.700 0.379 0.000 0.988 149 T CA -0.409 61.950 62.100 0.431 0.000 0.957 149 T CB 1.544 70.641 68.868 0.381 0.000 0.930 149 T HN 0.335 nan 8.240 nan 0.000 0.443 150 V N 5.407 125.600 119.914 0.464 0.000 2.378 150 V HA 0.416 4.562 4.120 0.043 0.000 0.288 150 V C -0.254 175.962 176.094 0.203 0.000 1.016 150 V CA -0.906 61.547 62.300 0.255 0.000 0.840 150 V CB 1.101 32.964 31.823 0.067 0.000 0.994 150 V HN 0.753 nan 8.190 nan 0.000 0.431 151 I N 3.993 124.637 120.570 0.125 0.000 2.336 151 I HA 0.560 4.756 4.170 0.043 0.000 0.292 151 I C 0.196 176.350 176.117 0.063 0.000 0.991 151 I CA 0.165 61.529 61.300 0.105 0.000 1.227 151 I CB 1.353 39.399 38.000 0.078 0.000 1.366 151 I HN 0.604 nan 8.210 nan 0.000 0.466 152 T N 5.430 120.035 114.554 0.084 0.000 2.956 152 T HA 0.504 4.880 4.350 0.043 0.000 0.312 152 T C -1.131 173.619 174.700 0.084 0.000 1.151 152 T CA -0.656 61.478 62.100 0.058 0.000 1.024 152 T CB 1.846 70.731 68.868 0.029 0.000 1.140 152 T HN 0.613 nan 8.240 nan 0.000 0.473 153 K N 2.810 123.240 120.400 0.050 0.000 2.613 153 K HA 0.412 4.758 4.320 0.043 0.000 0.248 153 K C -1.345 175.295 176.600 0.066 0.000 0.959 153 K CA -0.714 55.606 56.287 0.054 0.000 0.855 153 K CB 0.629 33.132 32.500 0.005 0.000 1.143 153 K HN 0.685 nan 8.250 nan 0.000 0.437 154 H N 3.601 122.685 119.070 0.023 0.000 2.467 154 H HA 0.273 4.855 4.556 0.043 0.000 0.331 154 H C 0.329 175.662 175.328 0.008 0.000 1.120 154 H CA -0.069 55.985 56.048 0.010 0.000 1.270 154 H CB 1.442 31.216 29.762 0.021 0.000 1.466 154 H HN 0.681 nan 8.280 nan 0.000 0.504 155 N N 2.505 121.189 118.700 -0.027 0.000 2.096 155 N HA -0.184 4.582 4.740 0.043 0.000 0.195 155 N C 0.620 176.231 175.510 0.169 0.000 1.017 155 N CA 1.435 54.517 53.050 0.053 0.000 0.870 155 N CB 0.051 38.519 38.487 -0.031 0.000 1.024 155 N HN 0.633 nan 8.380 nan 0.000 0.434 156 D N -0.210 120.401 120.400 0.353 0.000 2.349 156 D HA 0.044 4.710 4.640 0.043 0.000 0.224 156 D C 0.032 176.395 176.300 0.104 0.000 1.029 156 D CA 0.555 54.656 54.000 0.168 0.000 0.879 156 D CB 0.259 41.121 40.800 0.104 0.000 0.906 156 D HN 0.230 nan 8.370 nan 0.000 0.528 157 D N -0.574 119.905 120.400 0.132 0.000 2.652 157 D HA 0.165 4.831 4.640 0.043 0.000 0.285 157 D C -0.294 176.048 176.300 0.070 0.000 1.173 157 D CA -0.432 53.644 54.000 0.127 0.000 0.981 157 D CB 1.787 42.699 40.800 0.186 0.000 1.440 157 D HN -0.332 nan 8.370 nan 0.000 0.485 158 E N 0.303 120.500 120.200 -0.005 0.000 2.351 158 E HA 0.151 4.527 4.350 0.043 0.000 0.255 158 E C -0.300 176.068 176.600 -0.385 0.000 1.188 158 E CA -0.316 55.936 56.400 -0.247 0.000 0.940 158 E CB 0.501 29.945 29.700 -0.426 0.000 1.094 158 E HN 0.316 nan 8.360 nan 0.000 0.474 159 Q N 0.664 120.249 119.800 -0.359 0.000 2.288 159 Q HA 0.217 4.583 4.340 0.043 0.000 0.254 159 Q C -1.372 174.356 176.000 -0.454 0.000 0.932 159 Q CA -0.039 55.612 55.803 -0.254 0.000 0.902 159 Q CB 0.377 29.046 28.738 -0.115 0.000 1.203 159 Q HN 0.332 nan 8.270 nan 0.000 0.415 160 Y N 0.656 120.990 120.300 0.058 0.000 2.536 160 Y HA 0.671 5.247 4.550 0.043 0.000 0.347 160 Y C -0.419 175.544 175.900 0.105 0.000 1.000 160 Y CA -1.059 57.091 58.100 0.082 0.000 1.051 160 Y CB 2.205 40.720 38.460 0.091 0.000 1.259 160 Y HN 0.659 nan 8.280 nan 0.000 0.468 161 A N 1.754 124.765 122.820 0.319 0.000 2.291 161 A HA 0.494 4.840 4.320 0.043 0.000 0.311 161 A C -1.786 176.006 177.584 0.347 0.000 1.224 161 A CA -0.542 51.664 52.037 0.280 0.000 0.821 161 A CB 0.202 19.321 19.000 0.198 0.000 1.172 161 A HN 0.845 nan 8.150 nan 0.000 0.494 162 W N 2.568 123.959 121.300 0.150 0.000 2.438 162 W HA 0.619 5.306 4.660 0.044 0.000 0.324 162 W C -0.098 176.539 176.519 0.197 0.000 1.119 162 W CA -0.091 57.351 57.345 0.162 0.000 1.221 162 W CB 0.763 30.262 29.460 0.064 0.000 1.253 162 W HN 0.766 nan 8.180 nan 0.000 0.555 163 E N 4.557 124.618 120.200 -0.232 0.000 2.388 163 E HA 0.364 4.740 4.350 0.043 0.000 0.289 163 E C -2.031 174.269 176.600 -0.500 0.000 0.944 163 E CA -0.608 55.656 56.400 -0.226 0.000 0.792 163 E CB 1.725 31.463 29.700 0.064 0.000 1.239 163 E HN 0.269 nan 8.360 nan 0.000 0.412 164 S N 2.174 117.649 115.700 -0.374 0.000 2.548 164 S HA 0.424 4.920 4.470 0.043 0.000 0.276 164 S C -0.671 174.095 174.600 0.278 0.000 1.129 164 S CA -0.538 57.625 58.200 -0.063 0.000 0.931 164 S CB 1.838 65.065 63.200 0.044 0.000 1.068 164 S HN 0.384 nan 8.310 nan 0.000 0.480 165 S N 3.078 118.902 115.700 0.207 0.000 2.573 165 S HA 0.583 5.079 4.470 0.043 0.000 0.244 165 S C 0.960 175.661 174.600 0.170 0.000 0.984 165 S CA 0.185 58.524 58.200 0.231 0.000 1.001 165 S CB -0.479 62.790 63.200 0.115 0.000 0.788 165 S HN 1.385 nan 8.310 nan 0.000 0.456 166 A N 1.417 124.297 122.820 0.100 0.000 5.584 166 A HA -0.019 4.327 4.320 0.043 0.000 0.303 166 A C 1.553 179.190 177.584 0.088 0.000 1.923 166 A CA 0.944 52.957 52.037 -0.040 0.000 0.717 166 A CB -1.885 16.959 19.000 -0.260 0.000 1.281 166 A HN 1.773 nan 8.150 nan 0.000 0.379 167 G N -2.042 106.776 108.800 0.030 0.000 2.180 167 G HA2 0.292 4.278 3.960 0.043 0.000 0.263 167 G HA3 0.292 4.278 3.960 0.043 0.000 0.263 167 G C 1.376 176.334 174.900 0.097 0.000 0.989 167 G CA 1.107 46.237 45.100 0.050 0.000 0.692 167 G HN 3.160 nan 8.290 nan 0.000 0.526 168 G N -2.156 106.753 108.800 0.181 0.000 2.175 168 G HA2 0.170 4.156 3.960 0.043 0.000 0.244 168 G HA3 0.170 4.156 3.960 0.043 0.000 0.244 168 G C 0.543 175.687 174.900 0.406 0.000 0.982 168 G CA 1.359 46.631 45.100 0.286 0.000 0.641 168 G HN 2.527 nan 8.290 nan 0.000 0.527 169 S N -0.482 115.414 115.700 0.327 0.000 2.599 169 S HA 0.926 5.422 4.470 0.043 0.000 0.287 169 S C -0.634 173.976 174.600 0.016 0.000 1.105 169 S CA -0.296 57.938 58.200 0.058 0.000 0.899 169 S CB 2.653 65.817 63.200 -0.059 0.000 1.100 169 S HN 1.712 nan 8.310 nan 0.000 0.482 170 F N -0.934 118.783 119.950 -0.390 0.000 2.626 170 F HA 0.861 5.415 4.527 0.045 0.000 0.311 170 F C -0.539 175.101 175.800 -0.265 0.000 1.088 170 F CA -0.717 56.985 58.000 -0.497 0.000 0.949 170 F CB 1.387 39.847 39.000 -0.899 0.000 1.322 170 F HN 0.799 nan 8.300 nan 0.000 0.461 171 T N -0.046 114.413 114.554 -0.158 0.000 2.912 171 T HA 0.832 5.208 4.350 0.043 0.000 0.288 171 T C -1.288 173.490 174.700 0.129 0.000 1.030 171 T CA -0.808 61.273 62.100 -0.031 0.000 1.020 171 T CB 1.700 70.534 68.868 -0.056 0.000 1.056 171 T HN 0.749 nan 8.240 nan 0.000 0.480 172 V N 2.700 122.783 119.914 0.282 0.000 2.638 172 V HA 0.751 4.897 4.120 0.043 0.000 0.306 172 V C -0.232 176.016 176.094 0.257 0.000 1.052 172 V CA -1.047 61.437 62.300 0.307 0.000 0.885 172 V CB 1.786 33.799 31.823 0.317 0.000 0.999 172 V HN 1.169 nan 8.190 nan 0.000 0.424 173 R N 1.098 121.753 120.500 0.258 0.000 2.808 173 R HA 0.715 5.081 4.340 0.043 0.000 0.272 173 R C -0.416 176.071 176.300 0.312 0.000 0.995 173 R CA -0.670 55.568 56.100 0.231 0.000 0.917 173 R CB 1.718 32.101 30.300 0.138 0.000 1.217 173 R HN 0.642 nan 8.270 nan 0.000 0.471 174 T N -1.008 113.689 114.554 0.238 0.000 2.916 174 T HA 0.038 4.414 4.350 0.043 0.000 0.303 174 T C -0.126 174.587 174.700 0.020 0.000 1.025 174 T CA -0.409 61.720 62.100 0.048 0.000 1.142 174 T CB 0.780 69.617 68.868 -0.051 0.000 0.947 174 T HN 0.595 nan 8.240 nan 0.000 0.544 175 D N 2.164 122.545 120.400 -0.031 0.000 2.295 175 D HA 0.265 4.931 4.640 0.043 0.000 0.248 175 D C 1.337 177.625 176.300 -0.020 0.000 1.154 175 D CA -0.312 53.692 54.000 0.007 0.000 0.857 175 D CB 1.086 41.902 40.800 0.028 0.000 1.117 175 D HN 0.723 nan 8.370 nan 0.000 0.468 176 T N 0.464 115.019 114.554 0.001 0.000 3.086 176 T HA 0.295 4.671 4.350 0.043 0.000 0.250 176 T C 1.233 175.936 174.700 0.005 0.000 1.074 176 T CA -0.194 61.904 62.100 -0.003 0.000 0.988 176 T CB 0.012 68.881 68.868 0.002 0.000 0.988 176 T HN 0.286 nan 8.240 nan 0.000 0.530 177 G N 1.347 110.156 108.800 0.015 0.000 2.518 177 G HA2 0.214 4.200 3.960 0.043 0.000 0.284 177 G HA3 0.214 4.200 3.960 0.043 0.000 0.284 177 G C -0.144 174.763 174.900 0.013 0.000 1.362 177 G CA -0.600 44.512 45.100 0.019 0.000 1.065 177 G HN 0.515 nan 8.290 nan 0.000 0.561 178 E N 0.371 120.581 120.200 0.017 0.000 2.708 178 E HA 0.062 4.438 4.350 0.043 0.000 0.260 178 E C -1.970 174.634 176.600 0.007 0.000 0.937 178 E CA -0.473 55.936 56.400 0.014 0.000 0.953 178 E CB 0.207 29.918 29.700 0.019 0.000 0.915 178 E HN 0.081 nan 8.360 nan 0.000 0.487 179 P HA 0.029 nan 4.420 nan 0.000 0.271 179 P C -0.097 177.203 177.300 -0.000 0.000 1.216 179 P CA 0.253 63.350 63.100 -0.004 0.000 0.776 179 P CB 0.593 32.289 31.700 -0.006 0.000 0.881 180 M N 0.455 120.052 119.600 -0.005 0.000 2.313 180 M HA 0.348 4.854 4.480 0.043 0.000 0.273 180 M C 1.023 177.315 176.300 -0.012 0.000 1.049 180 M CA 0.635 55.933 55.300 -0.004 0.000 1.004 180 M CB 0.272 32.868 32.600 -0.006 0.000 1.461 180 M HN 0.480 nan 8.290 nan 0.000 0.514 181 G N 2.299 111.090 108.800 -0.014 0.000 4.890 181 G HA2 -0.277 3.709 3.960 0.043 0.000 0.221 181 G HA3 -0.277 3.709 3.960 0.043 0.000 0.221 181 G C 0.119 174.999 174.900 -0.034 0.000 1.472 181 G CA 0.291 45.380 45.100 -0.019 0.000 0.962 181 G HN 0.686 nan 8.290 nan 0.000 0.671 182 R N 0.167 120.637 120.500 -0.050 0.000 2.633 182 R HA 0.550 4.916 4.340 0.043 0.000 0.255 182 R C -0.045 176.201 176.300 -0.091 0.000 1.106 182 R CA 0.746 56.802 56.100 -0.073 0.000 0.959 182 R CB 0.799 31.041 30.300 -0.097 0.000 1.259 182 R HN 2.382 nan 8.270 nan 0.000 0.453 183 G N 0.827 109.573 108.800 -0.090 0.000 2.302 183 G HA2 0.097 4.083 3.960 0.043 0.000 0.276 183 G HA3 0.097 4.083 3.960 0.043 0.000 0.276 183 G C -1.578 173.279 174.900 -0.070 0.000 1.316 183 G CA -0.348 44.691 45.100 -0.102 0.000 0.988 183 G HN 0.580 nan 8.290 nan 0.000 0.479 184 T N 0.771 115.280 114.554 -0.076 0.000 3.041 184 T HA 0.604 4.980 4.350 0.043 0.000 0.321 184 T C -0.940 173.730 174.700 -0.051 0.000 1.184 184 T CA -0.712 61.352 62.100 -0.060 0.000 1.050 184 T CB 1.840 70.655 68.868 -0.088 0.000 1.159 184 T HN 0.640 nan 8.240 nan 0.000 0.469 185 K N 1.831 122.217 120.400 -0.024 0.000 2.323 185 K HA 0.699 5.045 4.320 0.043 0.000 0.259 185 K C -1.064 175.542 176.600 0.011 0.000 0.947 185 K CA -0.868 55.409 56.287 -0.017 0.000 0.819 185 K CB 2.351 34.845 32.500 -0.010 0.000 1.109 185 K HN 0.261 nan 8.250 nan 0.000 0.429 186 V N 5.172 125.093 119.914 0.011 0.000 2.328 186 V HA 0.319 4.465 4.120 0.043 0.000 0.278 186 V C -0.235 175.868 176.094 0.015 0.000 1.021 186 V CA -0.702 61.632 62.300 0.056 0.000 0.838 186 V CB 0.739 32.615 31.823 0.088 0.000 0.999 186 V HN 0.663 nan 8.190 nan 0.000 0.447 187 I N 6.335 126.913 120.570 0.013 0.000 2.291 187 I HA 0.314 4.510 4.170 0.043 0.000 0.290 187 I C -0.212 175.792 176.117 -0.189 0.000 1.050 187 I CA -0.201 61.031 61.300 -0.113 0.000 1.245 187 I CB 0.842 38.756 38.000 -0.142 0.000 1.405 187 I HN 0.369 nan 8.210 nan 0.000 0.478 188 L N 6.551 127.656 121.223 -0.197 0.000 2.283 188 L HA 0.256 4.622 4.340 0.043 0.000 0.287 188 L C 0.244 176.965 176.870 -0.248 0.000 1.073 188 L CA -0.437 54.281 54.840 -0.204 0.000 0.822 188 L CB -0.124 41.807 42.059 -0.214 0.000 1.186 188 L HN 0.505 nan 8.230 nan 0.000 0.436 189 H N 5.602 124.640 119.070 -0.053 0.000 3.004 189 H HA 0.240 4.822 4.556 0.043 0.000 0.267 189 H C 0.027 175.324 175.328 -0.053 0.000 1.165 189 H CA -0.355 55.677 56.048 -0.028 0.000 1.450 189 H CB 0.546 30.310 29.762 0.004 0.000 1.488 189 H HN 0.451 nan 8.280 nan 0.000 0.478 190 L N 2.913 124.152 121.223 0.027 0.000 2.439 190 L HA 0.098 4.464 4.340 0.043 0.000 0.269 190 L C 0.952 177.835 176.870 0.022 0.000 1.179 190 L CA -0.206 54.627 54.840 -0.013 0.000 0.828 190 L CB 0.638 42.694 42.059 -0.004 0.000 1.106 190 L HN 0.380 nan 8.230 nan 0.000 0.467 191 K N 1.509 121.912 120.400 0.006 0.000 2.414 191 K HA -0.056 4.290 4.320 0.043 0.000 0.272 191 K C 0.977 177.596 176.600 0.031 0.000 0.993 191 K CA -0.011 56.291 56.287 0.025 0.000 0.964 191 K CB 0.667 33.181 32.500 0.023 0.000 0.925 191 K HN 0.548 nan 8.250 nan 0.000 0.487 192 E N 1.844 122.063 120.200 0.033 0.000 2.136 192 E HA -0.287 4.089 4.350 0.043 0.000 0.202 192 E C 0.733 177.348 176.600 0.026 0.000 1.019 192 E CA 2.153 58.570 56.400 0.029 0.000 0.819 192 E CB 0.122 29.838 29.700 0.028 0.000 0.739 192 E HN 0.654 nan 8.360 nan 0.000 0.458 193 D N -1.022 119.396 120.400 0.029 0.000 2.358 193 D HA -0.044 4.622 4.640 0.043 0.000 0.224 193 D C 0.666 176.983 176.300 0.029 0.000 1.123 193 D CA 0.074 54.090 54.000 0.025 0.000 0.833 193 D CB 0.364 41.182 40.800 0.031 0.000 0.946 193 D HN 0.094 nan 8.370 nan 0.000 0.505 194 Q N -0.082 119.744 119.800 0.044 0.000 2.179 194 Q HA 0.081 4.447 4.340 0.043 0.000 0.213 194 Q C 1.286 177.333 176.000 0.079 0.000 0.833 194 Q CA 0.314 56.176 55.803 0.098 0.000 0.990 194 Q CB 0.451 29.269 28.738 0.133 0.000 1.132 194 Q HN 0.483 nan 8.270 nan 0.000 0.493 195 T N -1.994 112.569 114.554 0.016 0.000 3.139 195 T HA -0.151 4.225 4.350 0.043 0.000 0.267 195 T C 1.407 176.075 174.700 -0.054 0.000 1.164 195 T CA 1.115 63.218 62.100 0.006 0.000 1.075 195 T CB -0.054 68.817 68.868 0.005 0.000 0.904 195 T HN 0.527 nan 8.240 nan 0.000 0.540 196 E N 0.323 120.413 120.200 -0.183 0.000 2.204 196 E HA -0.207 4.169 4.350 0.043 0.000 0.195 196 E C 0.922 177.332 176.600 -0.318 0.000 0.990 196 E CA 0.876 57.092 56.400 -0.307 0.000 0.821 196 E CB -0.661 28.763 29.700 -0.461 0.000 0.750 196 E HN 0.669 nan 8.360 nan 0.000 0.477 197 Y N 0.682 121.024 120.300 0.070 0.000 2.502 197 Y HA 0.185 4.760 4.550 0.041 0.000 0.295 197 Y C 1.511 177.464 175.900 0.088 0.000 1.193 197 Y CA 0.300 58.472 58.100 0.120 0.000 1.295 197 Y CB 0.113 38.696 38.460 0.205 0.000 1.059 197 Y HN 0.053 nan 8.280 nan 0.000 0.514 198 L N -0.758 120.539 121.223 0.124 0.000 2.616 198 L HA 0.153 4.519 4.340 0.043 0.000 0.229 198 L C 0.369 177.274 176.870 0.059 0.000 1.110 198 L CA 0.207 55.099 54.840 0.087 0.000 0.884 198 L CB 0.214 42.307 42.059 0.057 0.000 1.115 198 L HN 0.036 nan 8.230 nan 0.000 0.481 199 E N 0.510 120.732 120.200 0.036 0.000 2.249 199 E HA 0.008 4.384 4.350 0.043 0.000 0.280 199 E C 0.607 177.227 176.600 0.034 0.000 1.016 199 E CA -0.144 56.268 56.400 0.019 0.000 0.830 199 E CB 1.688 31.379 29.700 -0.015 0.000 1.081 199 E HN 0.091 nan 8.360 nan 0.000 0.395 200 E N 4.370 124.589 120.200 0.032 0.000 2.051 200 E HA -0.248 4.128 4.350 0.043 0.000 0.192 200 E C 1.832 178.449 176.600 0.028 0.000 0.991 200 E CA 1.242 57.664 56.400 0.037 0.000 0.799 200 E CB 0.135 29.854 29.700 0.031 0.000 0.748 200 E HN 0.508 nan 8.360 nan 0.000 0.449 201 R N 0.285 120.793 120.500 0.014 0.000 2.127 201 R HA -0.156 4.210 4.340 0.043 0.000 0.238 201 R C 2.301 178.606 176.300 0.009 0.000 1.134 201 R CA 1.422 57.525 56.100 0.006 0.000 0.975 201 R CB -0.534 29.764 30.300 -0.003 0.000 0.865 201 R HN 0.021 nan 8.270 nan 0.000 0.447 202 R N 1.442 121.949 120.500 0.012 0.000 2.062 202 R HA 0.006 4.372 4.340 0.043 0.000 0.231 202 R C 2.282 178.624 176.300 0.070 0.000 1.136 202 R CA 1.412 57.525 56.100 0.022 0.000 0.948 202 R CB -0.512 29.774 30.300 -0.022 0.000 0.845 202 R HN 0.245 nan 8.270 nan 0.000 0.430 203 I N 1.109 121.730 120.570 0.085 0.000 2.179 203 I HA -0.240 3.956 4.170 0.043 0.000 0.242 203 I C 2.095 178.238 176.117 0.043 0.000 1.088 203 I CA 1.446 62.800 61.300 0.090 0.000 1.357 203 I CB -1.043 37.015 38.000 0.096 0.000 1.051 203 I HN 0.229 nan 8.210 nan 0.000 0.409 204 K N 0.541 120.958 120.400 0.028 0.000 2.020 204 K HA -0.257 4.089 4.320 0.043 0.000 0.212 204 K C 2.066 178.658 176.600 -0.014 0.000 1.050 204 K CA 1.838 58.127 56.287 0.004 0.000 0.929 204 K CB -0.243 32.257 32.500 0.001 0.000 0.714 204 K HN 0.342 nan 8.250 nan 0.000 0.443 205 E N 0.871 121.066 120.200 -0.008 0.000 2.048 205 E HA -0.249 4.127 4.350 0.043 0.000 0.202 205 E C 2.014 178.590 176.600 -0.039 0.000 1.021 205 E CA 1.739 58.125 56.400 -0.024 0.000 0.825 205 E CB -0.129 29.566 29.700 -0.009 0.000 0.756 205 E HN 0.264 nan 8.360 nan 0.000 0.454 206 I N 0.359 120.932 120.570 0.005 0.000 2.179 206 I HA -0.259 3.937 4.170 0.043 0.000 0.242 206 I C 2.497 178.606 176.117 -0.013 0.000 1.088 206 I CA 0.731 62.046 61.300 0.025 0.000 1.357 206 I CB -0.245 37.800 38.000 0.075 0.000 1.051 206 I HN 0.073 nan 8.210 nan 0.000 0.409 207 V N 1.221 121.120 119.914 -0.025 0.000 2.332 207 V HA -0.340 3.806 4.120 0.043 0.000 0.248 207 V C 2.543 178.589 176.094 -0.080 0.000 1.055 207 V CA 2.243 64.519 62.300 -0.040 0.000 1.038 207 V CB -0.766 31.040 31.823 -0.029 0.000 0.651 207 V HN 0.459 nan 8.190 nan 0.000 0.450 208 K N 0.528 120.870 120.400 -0.096 0.000 2.097 208 K HA -0.230 4.116 4.320 0.043 0.000 0.205 208 K C 2.259 178.747 176.600 -0.187 0.000 1.050 208 K CA 1.830 58.034 56.287 -0.139 0.000 0.938 208 K CB -0.148 32.286 32.500 -0.110 0.000 0.718 208 K HN 0.444 nan 8.250 nan 0.000 0.442 209 K N -0.787 119.484 120.400 -0.215 0.000 2.062 209 K HA -0.145 4.201 4.320 0.043 0.000 0.205 209 K C 1.311 177.664 176.600 -0.412 0.000 1.051 209 K CA 1.405 57.476 56.287 -0.360 0.000 0.941 209 K CB 0.097 32.298 32.500 -0.499 0.000 0.719 209 K HN 0.325 nan 8.250 nan 0.000 0.440 210 H N -1.788 117.239 119.070 -0.073 0.000 3.255 210 H HA 0.266 4.840 4.556 0.030 0.000 0.256 210 H C 0.347 175.637 175.328 -0.063 0.000 1.049 210 H CA 0.172 56.185 56.048 -0.058 0.000 1.202 210 H CB 1.379 31.101 29.762 -0.066 0.000 1.497 210 H HN 0.037 nan 8.280 nan 0.000 0.503 211 S N 1.738 117.442 115.700 0.007 0.000 2.941 211 S HA -0.006 4.490 4.470 0.043 0.000 0.251 211 S C 1.800 176.346 174.600 -0.089 0.000 1.029 211 S CA -0.327 57.864 58.200 -0.015 0.000 1.062 211 S CB 0.776 63.971 63.200 -0.009 0.000 0.977 211 S HN 0.394 nan 8.310 nan 0.000 0.552 212 Q N 0.456 120.117 119.800 -0.232 0.000 2.291 212 Q HA 0.021 4.387 4.340 0.043 0.000 0.205 212 Q C 0.065 175.754 176.000 -0.519 0.000 0.970 212 Q CA 1.390 56.923 55.803 -0.451 0.000 0.876 212 Q CB -0.440 27.877 28.738 -0.701 0.000 0.935 212 Q HN 0.542 nan 8.270 nan 0.000 0.455 213 F N 1.191 121.144 119.950 0.005 0.000 2.708 213 F HA 0.382 4.927 4.527 0.031 0.000 0.300 213 F C 0.429 176.229 175.800 -0.000 0.000 1.118 213 F CA -1.389 56.609 58.000 -0.003 0.000 1.307 213 F CB 0.395 39.391 39.000 -0.006 0.000 0.986 213 F HN -0.101 nan 8.300 nan 0.000 0.522 214 I N 0.632 121.281 120.570 0.132 0.000 2.556 214 I HA 0.067 4.263 4.170 0.043 0.000 0.284 214 I C 1.513 177.675 176.117 0.075 0.000 1.114 214 I CA 0.369 61.742 61.300 0.122 0.000 1.418 214 I CB 0.629 38.700 38.000 0.120 0.000 1.394 214 I HN 0.255 nan 8.210 nan 0.000 0.552 215 G N 6.573 115.361 108.800 -0.019 0.000 3.424 215 G HA2 0.179 4.165 3.960 0.043 0.000 0.263 215 G HA3 0.179 4.165 3.960 0.043 0.000 0.263 215 G C -0.292 174.212 174.900 -0.659 0.000 1.310 215 G CA 0.098 45.026 45.100 -0.286 0.000 1.089 215 G HN 0.510 nan 8.290 nan 0.000 0.534 216 Y N -0.946 119.382 120.300 0.047 0.000 2.562 216 Y HA 0.428 5.003 4.550 0.042 0.000 0.345 216 Y C -2.255 173.681 175.900 0.060 0.000 1.045 216 Y CA -2.643 55.490 58.100 0.055 0.000 1.028 216 Y CB 1.955 40.446 38.460 0.051 0.000 1.297 216 Y HN -0.089 nan 8.280 nan 0.000 0.463 217 P HA 0.266 nan 4.420 nan 0.000 0.271 217 P C -0.737 176.662 177.300 0.166 0.000 1.220 217 P CA 0.289 63.475 63.100 0.145 0.000 0.768 217 P CB 0.673 32.441 31.700 0.113 0.000 0.848 218 I N 2.569 123.209 120.570 0.116 0.000 2.354 218 I HA 0.181 4.377 4.170 0.043 0.000 0.286 218 I C 0.139 176.314 176.117 0.096 0.000 1.007 218 I CA -0.289 61.075 61.300 0.107 0.000 1.167 218 I CB 1.212 39.258 38.000 0.075 0.000 1.320 218 I HN 0.139 nan 8.210 nan 0.000 0.458 219 T N 7.115 121.749 114.554 0.132 0.000 2.733 219 T HA 0.282 4.658 4.350 0.043 0.000 0.294 219 T C -0.204 174.638 174.700 0.237 0.000 0.956 219 T CA -0.332 61.863 62.100 0.159 0.000 0.987 219 T CB 1.005 69.984 68.868 0.184 0.000 0.920 219 T HN 0.233 nan 8.240 nan 0.000 0.470 220 L N 5.872 127.194 121.223 0.166 0.000 2.334 220 L HA 0.439 4.805 4.340 0.043 0.000 0.286 220 L C -0.748 176.266 176.870 0.242 0.000 1.108 220 L CA -0.477 54.472 54.840 0.181 0.000 0.875 220 L CB -0.911 41.207 42.059 0.098 0.000 1.246 220 L HN 0.400 nan 8.230 nan 0.000 0.439 221 F N 4.335 124.290 119.950 0.009 0.000 2.563 221 F HA 0.276 4.828 4.527 0.043 0.000 0.363 221 F C 0.747 176.553 175.800 0.011 0.000 1.123 221 F CA 0.143 58.147 58.000 0.008 0.000 1.307 221 F CB 0.606 39.613 39.000 0.011 0.000 1.115 221 F HN 0.401 nan 8.300 nan 0.000 0.592 222 V N 0.022 120.019 119.914 0.139 0.000 2.881 222 V HA 0.560 4.706 4.120 0.043 0.000 0.316 222 V C -0.304 175.843 176.094 0.088 0.000 1.070 222 V CA -1.075 61.278 62.300 0.089 0.000 0.976 222 V CB 1.725 33.569 31.823 0.035 0.000 1.038 222 V HN 0.690 nan 8.190 nan 0.000 0.446 223 E N 2.762 123.003 120.200 0.069 0.000 2.283 223 E HA 0.513 4.889 4.350 0.043 0.000 0.278 223 E C -0.731 175.890 176.600 0.036 0.000 1.027 223 E CA -0.590 55.846 56.400 0.059 0.000 0.843 223 E CB 1.395 31.126 29.700 0.052 0.000 1.062 223 E HN 0.783 nan 8.360 nan 0.000 0.401 224 K N 0.000 120.419 120.400 0.031 0.000 2.780 224 K HA 0.000 4.346 4.320 0.043 0.000 0.191 224 K CA 0.000 56.310 56.287 0.038 0.000 0.838 224 K CB 0.000 32.519 32.500 0.031 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543