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 1uy7_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 0.000 176.614 176.600 0.024 0.000 1.382 16 E CA 0.000 56.409 56.400 0.015 0.000 0.976 16 E CB 0.000 29.705 29.700 0.008 0.000 0.812 17 V N 2.467 122.381 119.914 -0.001 0.000 2.407 17 V HA 0.246 4.391 4.120 0.041 0.000 0.278 17 V C 0.001 176.058 176.094 -0.061 0.000 1.037 17 V CA -0.280 62.018 62.300 -0.004 0.000 0.900 17 V CB 1.308 33.119 31.823 -0.020 0.000 0.983 17 V HN 0.570 nan 8.190 nan 0.000 0.459 18 E N 2.291 122.455 120.200 -0.060 0.000 2.204 18 E HA 0.550 4.925 4.350 0.041 0.000 0.276 18 E C -0.745 175.616 176.600 -0.398 0.000 0.974 18 E CA -0.512 55.731 56.400 -0.262 0.000 0.815 18 E CB 1.906 31.460 29.700 -0.242 0.000 1.119 18 E HN 0.654 nan 8.360 nan 0.000 0.393 19 T N 2.481 116.656 114.554 -0.632 0.000 2.856 19 T HA 0.558 4.933 4.350 0.041 0.000 0.283 19 T C -0.972 173.150 174.700 -0.963 0.000 1.008 19 T CA -0.550 61.195 62.100 -0.591 0.000 0.997 19 T CB 0.421 69.074 68.868 -0.358 0.000 0.992 19 T HN 0.212 nan 8.240 nan 0.000 0.454 20 F N 0.771 120.264 119.950 -0.761 0.000 2.588 20 F HA 0.711 5.263 4.527 0.042 0.000 0.314 20 F C 0.235 175.548 175.800 -0.812 0.000 1.069 20 F CA -1.312 56.177 58.000 -0.851 0.000 0.931 20 F CB 1.491 39.695 39.000 -1.328 0.000 1.260 20 F HN 0.623 nan 8.300 nan 0.000 0.465 21 A N 1.804 124.486 122.820 -0.231 0.000 2.309 21 A HA 0.663 5.008 4.320 0.041 0.000 0.298 21 A C -0.901 176.741 177.584 0.097 0.000 1.165 21 A CA -0.395 51.596 52.037 -0.076 0.000 0.821 21 A CB -0.006 19.000 19.000 0.009 0.000 1.102 21 A HN 0.532 nan 8.150 nan 0.000 0.500 22 F N 0.853 120.980 119.950 0.295 0.000 2.496 22 F HA 0.204 4.757 4.527 0.043 0.000 0.344 22 F C 1.297 177.212 175.800 0.192 0.000 1.155 22 F CA 0.726 58.945 58.000 0.364 0.000 1.302 22 F CB 0.522 39.676 39.000 0.256 0.000 1.159 22 F HN 0.624 nan 8.300 nan 0.000 0.595 23 Q N 1.207 121.237 119.800 0.383 0.000 2.414 23 Q HA 0.132 4.496 4.340 0.041 0.000 0.288 23 Q C 1.137 177.232 176.000 0.157 0.000 1.086 23 Q CA 0.701 56.629 55.803 0.207 0.000 0.943 23 Q CB 0.332 29.164 28.738 0.156 0.000 1.282 23 Q HN 0.730 nan 8.270 nan 0.000 0.438 24 A N 2.080 124.956 122.820 0.093 0.000 1.940 24 A HA -0.245 4.099 4.320 0.041 0.000 0.219 24 A C 1.623 179.209 177.584 0.004 0.000 1.176 24 A CA 1.854 53.922 52.037 0.052 0.000 0.631 24 A CB -0.350 18.671 19.000 0.035 0.000 0.814 24 A HN 0.805 nan 8.150 nan 0.000 0.446 25 E N -0.063 120.132 120.200 -0.008 0.000 2.106 25 E HA -0.105 4.270 4.350 0.041 0.000 0.192 25 E C 1.838 178.369 176.600 -0.116 0.000 0.984 25 E CA 1.004 57.376 56.400 -0.048 0.000 0.806 25 E CB -0.189 29.492 29.700 -0.032 0.000 0.750 25 E HN 0.570 nan 8.360 nan 0.000 0.458 26 I N 0.692 121.178 120.570 -0.140 0.000 2.315 26 I HA -0.170 4.024 4.170 0.041 0.000 0.248 26 I C 2.217 178.090 176.117 -0.406 0.000 1.117 26 I CA 1.207 62.296 61.300 -0.352 0.000 1.404 26 I CB -1.386 36.412 38.000 -0.336 0.000 1.071 26 I HN 0.056 nan 8.210 nan 0.000 0.419 27 A N 0.245 122.938 122.820 -0.211 0.000 1.898 27 A HA -0.256 4.089 4.320 0.041 0.000 0.216 27 A C 2.365 179.849 177.584 -0.167 0.000 1.181 27 A CA 1.672 53.598 52.037 -0.185 0.000 0.620 27 A CB -0.707 18.305 19.000 0.020 0.000 0.819 27 A HN 0.496 nan 8.150 nan 0.000 0.442 28 Q N -0.927 118.799 119.800 -0.122 0.000 2.050 28 Q HA -0.190 4.174 4.340 0.041 0.000 0.202 28 Q C 2.004 177.922 176.000 -0.137 0.000 0.980 28 Q CA 1.708 57.447 55.803 -0.107 0.000 0.840 28 Q CB -0.269 28.420 28.738 -0.082 0.000 0.898 28 Q HN 0.550 nan 8.270 nan 0.000 0.424 29 L N 0.411 121.529 121.223 -0.175 0.000 2.013 29 L HA -0.223 4.141 4.340 0.041 0.000 0.212 29 L C 2.157 178.926 176.870 -0.169 0.000 1.073 29 L CA 1.958 56.701 54.840 -0.162 0.000 0.753 29 L CB -0.424 41.504 42.059 -0.218 0.000 0.890 29 L HN 0.351 nan 8.230 nan 0.000 0.432 30 M N -1.400 118.030 119.600 -0.283 0.000 2.108 30 M HA -0.214 4.291 4.480 0.041 0.000 0.261 30 M C 2.223 178.426 176.300 -0.161 0.000 1.066 30 M CA 1.985 57.120 55.300 -0.274 0.000 1.107 30 M CB -0.437 31.874 32.600 -0.482 0.000 1.356 30 M HN 0.257 nan 8.290 nan 0.000 0.406 31 S N 0.725 116.342 115.700 -0.137 0.000 2.383 31 S HA -0.093 4.401 4.470 0.041 0.000 0.227 31 S C 1.741 176.311 174.600 -0.050 0.000 1.026 31 S CA 0.941 59.096 58.200 -0.075 0.000 0.981 31 S CB -0.344 62.820 63.200 -0.059 0.000 0.818 31 S HN 0.315 nan 8.310 nan 0.000 0.472 32 L N 1.961 123.144 121.223 -0.066 0.000 2.046 32 L HA 0.009 4.374 4.340 0.041 0.000 0.208 32 L C 1.889 178.742 176.870 -0.028 0.000 1.077 32 L CA 1.574 56.379 54.840 -0.059 0.000 0.747 32 L CB -0.596 41.403 42.059 -0.101 0.000 0.896 32 L HN 0.268 nan 8.230 nan 0.000 0.432 33 I N -0.941 119.625 120.570 -0.007 0.000 2.226 33 I HA -0.319 3.876 4.170 0.041 0.000 0.245 33 I C 2.316 178.467 176.117 0.058 0.000 1.100 33 I CA 1.443 62.767 61.300 0.039 0.000 1.374 33 I CB -0.185 37.865 38.000 0.084 0.000 1.057 33 I HN 0.233 nan 8.210 nan 0.000 0.413 34 I N 0.530 121.128 120.570 0.047 0.000 2.439 34 I HA -0.224 3.970 4.170 0.041 0.000 0.251 34 I C 1.834 177.989 176.117 0.062 0.000 1.139 34 I CA 1.078 62.417 61.300 0.065 0.000 1.438 34 I CB -0.281 37.747 38.000 0.046 0.000 1.085 34 I HN 0.301 nan 8.210 nan 0.000 0.427 35 N N -0.311 118.415 118.700 0.044 0.000 2.415 35 N HA 0.030 4.795 4.740 0.041 0.000 0.174 35 N C 0.521 176.081 175.510 0.084 0.000 1.048 35 N CA 0.406 53.490 53.050 0.056 0.000 0.895 35 N CB -0.013 38.492 38.487 0.030 0.000 1.036 35 N HN 0.135 nan 8.380 nan 0.000 0.449 36 T N 1.615 116.212 114.554 0.072 0.000 2.916 36 T HA 0.043 4.418 4.350 0.041 0.000 0.303 36 T C -0.079 174.733 174.700 0.186 0.000 1.025 36 T CA -0.272 61.890 62.100 0.103 0.000 1.142 36 T CB 0.305 69.198 68.868 0.041 0.000 0.947 36 T HN 0.011 nan 8.240 nan 0.000 0.544 37 F N 4.923 124.925 119.950 0.086 0.000 2.506 37 F HA 0.411 4.964 4.527 0.043 0.000 0.371 37 F C -0.501 175.420 175.800 0.200 0.000 1.078 37 F CA -0.661 57.406 58.000 0.111 0.000 1.195 37 F CB 0.037 39.078 39.000 0.067 0.000 1.099 37 F HN 0.574 nan 8.300 nan 0.000 0.548 38 Y N 4.733 124.635 120.300 -0.663 0.000 2.275 38 Y HA 0.224 4.794 4.550 0.033 0.000 0.319 38 Y C -0.303 175.322 175.900 -0.458 0.000 1.204 38 Y CA -0.630 57.206 58.100 -0.439 0.000 1.136 38 Y CB 1.037 39.409 38.460 -0.147 0.000 1.228 38 Y HN 0.485 nan 8.280 nan 0.000 0.413 39 S N 3.152 118.266 115.700 -0.977 0.000 2.470 39 S HA -0.053 4.441 4.470 0.041 0.000 0.225 39 S C 0.900 175.182 174.600 -0.530 0.000 1.006 39 S CA 0.509 58.323 58.200 -0.644 0.000 0.934 39 S CB -0.150 62.808 63.200 -0.403 0.000 0.778 39 S HN 0.750 nan 8.310 nan 0.000 0.517 40 N N 1.631 119.806 118.700 -0.875 0.000 3.243 40 N HA 0.082 4.846 4.740 0.041 0.000 0.310 40 N C 0.725 176.162 175.510 -0.121 0.000 1.313 40 N CA -0.101 52.694 53.050 -0.424 0.000 1.204 40 N CB 0.004 38.291 38.487 -0.332 0.000 1.483 40 N HN 0.275 nan 8.380 nan 0.000 0.553 41 K N 0.404 120.794 120.400 -0.017 0.000 2.280 41 K HA -0.172 4.173 4.320 0.041 0.000 0.202 41 K C 1.674 178.401 176.600 0.212 0.000 1.047 41 K CA 0.989 57.373 56.287 0.163 0.000 0.942 41 K CB 0.104 32.684 32.500 0.134 0.000 0.739 41 K HN 0.572 nan 8.250 nan 0.000 0.457 42 E N 1.598 121.909 120.200 0.185 0.000 2.331 42 E HA -0.218 4.157 4.350 0.041 0.000 0.199 42 E C 1.729 178.244 176.600 -0.142 0.000 1.008 42 E CA 1.233 57.694 56.400 0.102 0.000 0.843 42 E CB -0.657 29.183 29.700 0.235 0.000 0.761 42 E HN 0.474 nan 8.360 nan 0.000 0.507 43 I N 0.049 120.576 120.570 -0.072 0.000 2.756 43 I HA -0.126 4.069 4.170 0.041 0.000 0.262 43 I C 2.258 178.219 176.117 -0.260 0.000 1.225 43 I CA 0.741 61.902 61.300 -0.231 0.000 1.472 43 I CB -1.017 36.899 38.000 -0.141 0.000 1.094 43 I HN 0.162 nan 8.210 nan 0.000 0.454 44 F N 0.968 120.822 119.950 -0.159 0.000 2.147 44 F HA -0.202 4.351 4.527 0.044 0.000 0.301 44 F C 1.921 177.618 175.800 -0.172 0.000 1.084 44 F CA 1.618 59.511 58.000 -0.180 0.000 1.268 44 F CB -1.243 37.619 39.000 -0.231 0.000 1.009 44 F HN 0.208 nan 8.300 nan 0.000 0.486 45 L N 1.939 122.225 121.223 -1.561 0.000 2.072 45 L HA -0.054 4.311 4.340 0.041 0.000 0.205 45 L C 2.854 179.455 176.870 -0.449 0.000 1.079 45 L CA 2.197 56.373 54.840 -1.107 0.000 0.752 45 L CB -0.925 40.503 42.059 -1.052 0.000 0.906 45 L HN 0.371 nan 8.230 nan 0.000 0.436 46 R N -1.177 119.104 120.500 -0.364 0.000 2.148 46 R HA -0.090 4.274 4.340 0.041 0.000 0.227 46 R C 1.699 177.903 176.300 -0.159 0.000 1.103 46 R CA 1.242 57.222 56.100 -0.201 0.000 0.983 46 R CB -0.672 29.523 30.300 -0.174 0.000 0.874 46 R HN 0.294 nan 8.270 nan 0.000 0.451 47 E N 1.436 121.530 120.200 -0.176 0.000 2.072 47 E HA -0.107 4.267 4.350 0.041 0.000 0.191 47 E C 2.147 178.702 176.600 -0.074 0.000 0.985 47 E CA 1.149 57.483 56.400 -0.110 0.000 0.801 47 E CB -0.179 29.465 29.700 -0.093 0.000 0.750 47 E HN 0.446 nan 8.360 nan 0.000 0.452 48 L N 0.344 121.521 121.223 -0.077 0.000 2.109 48 L HA -0.077 4.288 4.340 0.041 0.000 0.207 48 L C 2.545 179.389 176.870 -0.042 0.000 1.086 48 L CA 0.708 55.531 54.840 -0.029 0.000 0.760 48 L CB -0.377 41.684 42.059 0.002 0.000 0.910 48 L HN 0.065 nan 8.230 nan 0.000 0.437 49 I N -0.726 119.806 120.570 -0.064 0.000 2.226 49 I HA -0.293 3.902 4.170 0.041 0.000 0.245 49 I C 2.866 178.968 176.117 -0.024 0.000 1.100 49 I CA 1.325 62.600 61.300 -0.041 0.000 1.374 49 I CB -0.282 37.691 38.000 -0.044 0.000 1.057 49 I HN 0.239 nan 8.210 nan 0.000 0.413 50 S N 1.278 116.959 115.700 -0.031 0.000 2.370 50 S HA -0.199 4.296 4.470 0.041 0.000 0.226 50 S C 1.870 176.455 174.600 -0.026 0.000 1.033 50 S CA 1.804 59.993 58.200 -0.019 0.000 1.011 50 S CB -0.294 62.887 63.200 -0.032 0.000 0.852 50 S HN 0.408 nan 8.310 nan 0.000 0.457 51 N N 1.243 119.920 118.700 -0.039 0.000 2.120 51 N HA 0.001 4.766 4.740 0.041 0.000 0.188 51 N C 1.983 177.454 175.510 -0.065 0.000 1.024 51 N CA 1.376 54.395 53.050 -0.052 0.000 0.852 51 N CB -0.899 37.557 38.487 -0.052 0.000 1.003 51 N HN 0.359 nan 8.380 nan 0.000 0.424 52 S N 0.220 115.882 115.700 -0.063 0.000 2.356 52 S HA -0.126 4.368 4.470 0.041 0.000 0.223 52 S C 2.101 176.631 174.600 -0.117 0.000 1.032 52 S CA 1.253 59.397 58.200 -0.093 0.000 1.005 52 S CB -0.412 62.741 63.200 -0.078 0.000 0.867 52 S HN 0.438 nan 8.310 nan 0.000 0.449 53 S N 1.505 117.175 115.700 -0.050 0.000 2.359 53 S HA -0.199 4.296 4.470 0.041 0.000 0.224 53 S C 1.486 176.096 174.600 0.017 0.000 1.035 53 S CA 1.734 59.947 58.200 0.021 0.000 1.018 53 S CB -0.662 62.615 63.200 0.129 0.000 0.876 53 S HN 0.408 nan 8.310 nan 0.000 0.448 54 D N 1.452 121.849 120.400 -0.004 0.000 2.123 54 D HA -0.039 4.626 4.640 0.041 0.000 0.196 54 D C 2.250 178.527 176.300 -0.039 0.000 0.992 54 D CA 1.408 55.401 54.000 -0.012 0.000 0.833 54 D CB -0.768 40.013 40.800 -0.031 0.000 0.954 54 D HN 0.526 nan 8.370 nan 0.000 0.455 55 A N 0.374 123.147 122.820 -0.078 0.000 1.933 55 A HA -0.108 4.236 4.320 0.041 0.000 0.218 55 A C 2.378 179.887 177.584 -0.125 0.000 1.175 55 A CA 0.909 52.890 52.037 -0.094 0.000 0.628 55 A CB -0.696 18.237 19.000 -0.112 0.000 0.814 55 A HN 0.201 nan 8.150 nan 0.000 0.444 56 L N -0.634 120.457 121.223 -0.221 0.000 2.044 56 L HA -0.161 4.204 4.340 0.041 0.000 0.205 56 L C 2.164 178.983 176.870 -0.085 0.000 1.075 56 L CA 1.275 55.909 54.840 -0.344 0.000 0.747 56 L CB -0.671 40.786 42.059 -1.003 0.000 0.903 56 L HN 0.258 nan 8.230 nan 0.000 0.435 57 D N 0.329 120.761 120.400 0.053 0.000 2.154 57 D HA -0.278 4.387 4.640 0.041 0.000 0.190 57 D C 2.059 178.421 176.300 0.104 0.000 1.003 57 D CA 1.545 55.633 54.000 0.147 0.000 0.849 57 D CB -0.130 40.735 40.800 0.109 0.000 0.942 57 D HN 0.215 nan 8.370 nan 0.000 0.446 58 K N -0.116 120.313 120.400 0.047 0.000 2.026 58 K HA -0.146 4.199 4.320 0.041 0.000 0.208 58 K C 2.146 178.796 176.600 0.083 0.000 1.048 58 K CA 0.834 57.159 56.287 0.065 0.000 0.929 58 K CB -0.250 32.263 32.500 0.021 0.000 0.713 58 K HN 0.040 nan 8.250 nan 0.000 0.439 59 I N 1.296 121.874 120.570 0.015 0.000 2.353 59 I HA -0.169 4.026 4.170 0.041 0.000 0.248 59 I C 2.325 178.455 176.117 0.021 0.000 1.119 59 I CA 1.165 62.458 61.300 -0.013 0.000 1.417 59 I CB -0.253 37.700 38.000 -0.078 0.000 1.078 59 I HN 0.144 nan 8.210 nan 0.000 0.421 60 R N -0.761 119.773 120.500 0.058 0.000 2.083 60 R HA -0.272 4.093 4.340 0.041 0.000 0.237 60 R C 2.510 178.862 176.300 0.085 0.000 1.137 60 R CA 2.209 58.358 56.100 0.082 0.000 0.951 60 R CB -0.721 29.667 30.300 0.147 0.000 0.851 60 R HN 0.494 nan 8.270 nan 0.000 0.434 61 Y N 1.543 121.854 120.300 0.017 0.000 2.181 61 Y HA -0.169 4.407 4.550 0.042 0.000 0.288 61 Y C 1.798 177.699 175.900 0.002 0.000 1.146 61 Y CA 1.936 60.042 58.100 0.011 0.000 1.164 61 Y CB -0.096 38.370 38.460 0.010 0.000 0.982 61 Y HN 0.169 nan 8.280 nan 0.000 0.515 62 E N -0.331 119.880 120.200 0.019 0.000 2.153 62 E HA -0.182 4.193 4.350 0.041 0.000 0.194 62 E C 2.257 178.773 176.600 -0.139 0.000 0.988 62 E CA 1.375 57.721 56.400 -0.090 0.000 0.811 62 E CB -0.226 29.488 29.700 0.024 0.000 0.746 62 E HN 0.625 nan 8.360 nan 0.000 0.466 63 S N 0.699 116.343 115.700 -0.094 0.000 2.481 63 S HA -0.036 4.459 4.470 0.041 0.000 0.231 63 S C 2.003 176.541 174.600 -0.103 0.000 0.996 63 S CA 0.307 58.459 58.200 -0.080 0.000 0.942 63 S CB -0.325 62.848 63.200 -0.045 0.000 0.768 63 S HN 0.179 nan 8.310 nan 0.000 0.520 64 L N 1.829 122.956 121.223 -0.158 0.000 2.191 64 L HA -0.064 4.300 4.340 0.041 0.000 0.212 64 L C 2.773 179.553 176.870 -0.150 0.000 1.103 64 L CA 1.608 56.356 54.840 -0.153 0.000 0.769 64 L CB -0.961 40.979 42.059 -0.198 0.000 0.908 64 L HN 0.637 nan 8.230 nan 0.000 0.438 65 T N -5.917 108.527 114.554 -0.183 0.000 3.001 65 T HA 0.057 4.432 4.350 0.041 0.000 0.251 65 T C 0.300 174.948 174.700 -0.085 0.000 1.040 65 T CA -0.200 61.822 62.100 -0.129 0.000 0.985 65 T CB 0.290 69.073 68.868 -0.142 0.000 1.011 65 T HN 0.038 nan 8.240 nan 0.000 0.509 66 D N 1.396 121.747 120.400 -0.082 0.000 2.330 66 D HA 0.382 5.047 4.640 0.041 0.000 0.249 66 D C -2.430 173.841 176.300 -0.048 0.000 1.306 66 D CA -2.318 51.650 54.000 -0.053 0.000 0.956 66 D CB 1.918 42.694 40.800 -0.041 0.000 1.261 66 D HN -0.135 nan 8.370 nan 0.000 0.544 67 P HA -0.125 nan 4.420 nan 0.000 0.219 67 P C 1.268 178.551 177.300 -0.028 0.000 1.146 67 P CA 0.956 64.036 63.100 -0.033 0.000 0.808 67 P CB 0.213 31.897 31.700 -0.027 0.000 0.779 68 S N -0.816 114.868 115.700 -0.026 0.000 2.507 68 S HA -0.075 4.420 4.470 0.041 0.000 0.235 68 S C 1.681 176.264 174.600 -0.028 0.000 0.988 68 S CA 0.718 58.905 58.200 -0.022 0.000 0.944 68 S CB -0.803 62.387 63.200 -0.017 0.000 0.762 68 S HN 0.180 nan 8.310 nan 0.000 0.526 69 K N 0.738 121.117 120.400 -0.036 0.000 2.362 69 K HA 0.163 4.507 4.320 0.041 0.000 0.200 69 K C 1.115 177.683 176.600 -0.053 0.000 1.046 69 K CA 0.728 56.986 56.287 -0.050 0.000 0.952 69 K CB -0.284 32.182 32.500 -0.056 0.000 0.753 69 K HN 0.445 nan 8.250 nan 0.000 0.466 70 L N 0.662 121.862 121.223 -0.040 0.000 2.653 70 L HA 0.015 4.379 4.340 0.041 0.000 0.231 70 L C 0.693 177.547 176.870 -0.026 0.000 1.153 70 L CA -0.125 54.694 54.840 -0.035 0.000 0.933 70 L CB 0.092 42.137 42.059 -0.024 0.000 1.175 70 L HN 0.006 nan 8.230 nan 0.000 0.473 71 D N -0.026 120.359 120.400 -0.026 0.000 2.264 71 D HA -0.121 4.544 4.640 0.041 0.000 0.208 71 D C 2.102 178.390 176.300 -0.019 0.000 0.966 71 D CA 1.281 55.271 54.000 -0.018 0.000 0.864 71 D CB 0.176 40.967 40.800 -0.015 0.000 0.933 71 D HN 0.303 nan 8.370 nan 0.000 0.499 72 S N -0.699 114.984 115.700 -0.029 0.000 2.650 72 S HA 0.373 4.868 4.470 0.041 0.000 0.219 72 S C 0.961 175.543 174.600 -0.030 0.000 0.960 72 S CA 0.112 58.294 58.200 -0.030 0.000 0.925 72 S CB 0.410 63.583 63.200 -0.044 0.000 0.775 72 S HN 0.231 nan 8.310 nan 0.000 0.525 73 G N 0.725 109.509 108.800 -0.025 0.000 2.196 73 G HA2 0.128 4.113 3.960 0.041 0.000 0.215 73 G HA3 0.128 4.113 3.960 0.041 0.000 0.215 73 G C -0.175 174.715 174.900 -0.016 0.000 1.640 73 G CA -0.840 44.250 45.100 -0.017 0.000 0.946 73 G HN 0.043 nan 8.290 nan 0.000 0.710 74 K N 0.055 120.458 120.400 0.005 0.000 2.262 74 K HA 0.053 4.398 4.320 0.041 0.000 0.200 74 K C 0.445 177.063 176.600 0.030 0.000 1.049 74 K CA 0.544 56.839 56.287 0.013 0.000 0.979 74 K CB 0.334 32.846 32.500 0.021 0.000 0.773 74 K HN 0.563 nan 8.250 nan 0.000 0.474 75 E N 1.489 121.720 120.200 0.051 0.000 2.324 75 E HA 0.125 4.500 4.350 0.041 0.000 0.271 75 E C -0.618 176.007 176.600 0.042 0.000 1.028 75 E CA 0.204 56.674 56.400 0.116 0.000 0.890 75 E CB 0.596 30.440 29.700 0.240 0.000 1.004 75 E HN 0.059 nan 8.360 nan 0.000 0.431 76 L N 5.923 127.199 121.223 0.087 0.000 2.301 76 L HA 0.434 4.799 4.340 0.041 0.000 0.278 76 L C -0.072 176.836 176.870 0.063 0.000 1.022 76 L CA -0.548 54.281 54.840 -0.017 0.000 0.854 76 L CB -0.023 42.095 42.059 0.099 0.000 1.226 76 L HN 0.699 nan 8.230 nan 0.000 0.429 77 H N 2.984 122.032 119.070 -0.036 0.000 2.948 77 H HA 0.605 5.185 4.556 0.040 0.000 0.315 77 H C -1.628 173.686 175.328 -0.024 0.000 1.360 77 H CA -1.012 55.050 56.048 0.023 0.000 1.125 77 H CB 2.156 31.961 29.762 0.071 0.000 1.844 77 H HN 0.319 nan 8.280 nan 0.000 0.529 78 I N 1.548 122.275 120.570 0.262 0.000 2.498 78 I HA 0.277 4.472 4.170 0.041 0.000 0.290 78 I C -0.849 175.389 176.117 0.201 0.000 1.032 78 I CA -0.524 60.868 61.300 0.153 0.000 1.073 78 I CB 2.028 40.073 38.000 0.075 0.000 1.251 78 I HN 0.498 nan 8.210 nan 0.000 0.426 79 N N 6.481 125.260 118.700 0.132 0.000 2.314 79 N HA 0.673 5.438 4.740 0.041 0.000 0.304 79 N C -1.421 174.040 175.510 -0.081 0.000 1.073 79 N CA -0.792 52.280 53.050 0.037 0.000 0.822 79 N CB 2.437 40.862 38.487 -0.103 0.000 1.280 79 N HN 0.337 nan 8.380 nan 0.000 0.489 80 L N 3.005 124.186 121.223 -0.069 0.000 2.319 80 L HA 0.569 4.934 4.340 0.041 0.000 0.281 80 L C -0.888 175.904 176.870 -0.130 0.000 1.005 80 L CA -0.541 54.261 54.840 -0.064 0.000 0.828 80 L CB 1.068 43.138 42.059 0.018 0.000 1.227 80 L HN 0.432 nan 8.230 nan 0.000 0.415 81 I N 5.255 125.708 120.570 -0.195 0.000 2.420 81 I HA 0.360 4.554 4.170 0.041 0.000 0.282 81 I C -2.327 173.753 176.117 -0.062 0.000 1.019 81 I CA -1.824 59.349 61.300 -0.213 0.000 1.130 81 I CB 2.107 39.859 38.000 -0.413 0.000 1.262 81 I HN 0.322 nan 8.210 nan 0.000 0.454 82 P HA 0.196 nan 4.420 nan 0.000 0.282 82 P C -1.090 176.229 177.300 0.031 0.000 1.249 82 P CA -0.463 62.657 63.100 0.033 0.000 0.806 82 P CB 1.439 33.177 31.700 0.063 0.000 0.984 83 N N 2.507 121.218 118.700 0.019 0.000 2.581 83 N HA 0.100 4.864 4.740 0.041 0.000 0.279 83 N C 0.495 176.019 175.510 0.023 0.000 1.124 83 N CA -0.308 52.755 53.050 0.022 0.000 0.833 83 N CB 1.121 39.615 38.487 0.011 0.000 1.338 83 N HN 0.191 nan 8.380 nan 0.000 0.533 84 K N 1.336 121.754 120.400 0.029 0.000 2.155 84 K HA -0.095 4.250 4.320 0.041 0.000 0.203 84 K C 1.552 178.168 176.600 0.027 0.000 1.052 84 K CA 1.113 57.416 56.287 0.027 0.000 0.948 84 K CB 0.351 32.866 32.500 0.025 0.000 0.728 84 K HN 0.636 nan 8.250 nan 0.000 0.448 85 Q N 0.749 120.566 119.800 0.028 0.000 2.084 85 Q HA -0.167 4.198 4.340 0.041 0.000 0.202 85 Q C 0.894 176.915 176.000 0.035 0.000 0.978 85 Q CA 1.321 57.142 55.803 0.030 0.000 0.844 85 Q CB -0.229 28.527 28.738 0.030 0.000 0.898 85 Q HN 0.222 nan 8.270 nan 0.000 0.426 86 D N 0.236 120.658 120.400 0.036 0.000 2.348 86 D HA 0.027 4.692 4.640 0.041 0.000 0.211 86 D C 0.151 176.483 176.300 0.055 0.000 0.998 86 D CA 0.136 54.166 54.000 0.050 0.000 0.873 86 D CB 0.023 40.847 40.800 0.040 0.000 0.925 86 D HN 0.157 nan 8.370 nan 0.000 0.524 87 R N 0.760 121.281 120.500 0.035 0.000 3.336 87 R HA -0.155 4.209 4.340 0.041 0.000 0.260 87 R C -0.934 175.367 176.300 0.003 0.000 1.032 87 R CA 0.879 56.997 56.100 0.030 0.000 0.693 87 R CB -2.195 28.132 30.300 0.046 0.000 1.134 87 R HN 0.333 nan 8.270 nan 0.000 0.433 88 T N -1.910 112.625 114.554 -0.031 0.000 2.908 88 T HA 0.666 5.041 4.350 0.041 0.000 0.290 88 T C -0.427 174.238 174.700 -0.059 0.000 1.034 88 T CA -1.134 60.905 62.100 -0.103 0.000 1.010 88 T CB 2.372 71.121 68.868 -0.197 0.000 1.068 88 T HN 0.170 nan 8.240 nan 0.000 0.481 89 L N 1.611 122.795 121.223 -0.066 0.000 2.356 89 L HA 0.725 5.090 4.340 0.041 0.000 0.277 89 L C -0.639 176.202 176.870 -0.048 0.000 0.996 89 L CA -0.048 54.782 54.840 -0.017 0.000 0.822 89 L CB 1.980 44.076 42.059 0.062 0.000 1.256 89 L HN 0.947 nan 8.230 nan 0.000 0.413 90 T N 5.979 120.497 114.554 -0.060 0.000 2.829 90 T HA 0.637 5.012 4.350 0.041 0.000 0.280 90 T C -0.597 174.065 174.700 -0.064 0.000 0.999 90 T CA -0.100 61.957 62.100 -0.072 0.000 0.983 90 T CB 1.130 69.938 68.868 -0.100 0.000 0.968 90 T HN 0.339 nan 8.240 nan 0.000 0.446 91 I N 3.416 123.964 120.570 -0.037 0.000 2.354 91 I HA 0.372 4.566 4.170 0.041 0.000 0.286 91 I C -0.310 175.780 176.117 -0.046 0.000 1.007 91 I CA -0.464 60.816 61.300 -0.034 0.000 1.167 91 I CB 1.432 39.429 38.000 -0.005 0.000 1.320 91 I HN 0.330 nan 8.210 nan 0.000 0.458 92 V N 5.951 125.827 119.914 -0.063 0.000 2.483 92 V HA 0.610 4.755 4.120 0.041 0.000 0.295 92 V C -0.514 175.547 176.094 -0.055 0.000 1.035 92 V CA -0.544 61.719 62.300 -0.060 0.000 0.896 92 V CB 1.830 33.611 31.823 -0.070 0.000 0.986 92 V HN 0.872 nan 8.190 nan 0.000 0.447 93 D N 1.034 121.379 120.400 -0.093 0.000 2.523 93 D HA 0.512 5.176 4.640 0.041 0.000 0.236 93 D C -0.026 176.146 176.300 -0.214 0.000 1.094 93 D CA -0.444 53.461 54.000 -0.158 0.000 0.942 93 D CB 1.974 42.680 40.800 -0.156 0.000 1.447 93 D HN 0.494 nan 8.370 nan 0.000 0.479 94 T N -1.745 112.617 114.554 -0.321 0.000 3.268 94 T HA 0.549 4.923 4.350 0.041 0.000 0.258 94 T C 0.885 175.444 174.700 -0.235 0.000 0.966 94 T CA -0.517 61.414 62.100 -0.283 0.000 0.952 94 T CB -0.198 68.446 68.868 -0.374 0.000 1.132 94 T HN 0.550 nan 8.240 nan 0.000 0.536 95 G N 0.964 109.637 108.800 -0.213 0.000 2.486 95 G HA2 0.424 4.409 3.960 0.041 0.000 0.272 95 G HA3 0.424 4.409 3.960 0.041 0.000 0.272 95 G C 0.815 175.626 174.900 -0.148 0.000 1.426 95 G CA -0.672 44.314 45.100 -0.189 0.000 1.058 95 G HN 0.434 nan 8.290 nan 0.000 0.531 96 I N -0.223 120.273 120.570 -0.123 0.000 2.676 96 I HA 0.199 4.394 4.170 0.041 0.000 0.259 96 I C 1.411 177.455 176.117 -0.121 0.000 1.194 96 I CA 1.584 62.801 61.300 -0.138 0.000 1.473 96 I CB -0.514 37.442 38.000 -0.072 0.000 1.096 96 I HN 0.975 nan 8.210 nan 0.000 0.443 97 G N 0.811 109.583 108.800 -0.047 0.000 2.828 97 G HA2 -0.261 3.723 3.960 0.041 0.000 0.463 97 G HA3 -0.261 3.723 3.960 0.041 0.000 0.463 97 G C -0.479 174.498 174.900 0.128 0.000 1.394 97 G CA -0.177 44.936 45.100 0.021 0.000 0.862 97 G HN 0.236 nan 8.290 nan 0.000 0.540 98 M N 0.798 120.453 119.600 0.091 0.000 2.457 98 M HA 0.522 5.026 4.480 0.041 0.000 0.300 98 M C 0.778 177.082 176.300 0.006 0.000 1.141 98 M CA -0.375 54.927 55.300 0.004 0.000 0.901 98 M CB 2.613 35.145 32.600 -0.113 0.000 1.687 98 M HN 1.079 nan 8.290 nan 0.000 0.449 99 T N -1.968 112.506 114.554 -0.133 0.000 2.824 99 T HA 0.328 4.703 4.350 0.041 0.000 0.277 99 T C 0.883 175.471 174.700 -0.186 0.000 0.975 99 T CA -0.708 61.317 62.100 -0.126 0.000 0.966 99 T CB 1.384 70.107 68.868 -0.242 0.000 1.054 99 T HN 0.788 nan 8.240 nan 0.000 0.533 100 K N 0.084 120.306 120.400 -0.298 0.000 2.057 100 K HA -0.080 4.265 4.320 0.041 0.000 0.207 100 K C 2.410 178.822 176.600 -0.314 0.000 1.049 100 K CA 1.257 57.203 56.287 -0.568 0.000 0.931 100 K CB -0.784 31.296 32.500 -0.699 0.000 0.714 100 K HN 0.725 nan 8.250 nan 0.000 0.440 101 A N 1.271 123.963 122.820 -0.213 0.000 1.969 101 A HA -0.159 4.186 4.320 0.041 0.000 0.218 101 A C 1.601 179.090 177.584 -0.159 0.000 1.169 101 A CA 1.685 53.627 52.037 -0.159 0.000 0.635 101 A CB -0.379 18.554 19.000 -0.112 0.000 0.810 101 A HN 0.323 nan 8.150 nan 0.000 0.445 102 D N 0.297 120.591 120.400 -0.177 0.000 2.092 102 D HA -0.147 4.517 4.640 0.041 0.000 0.193 102 D C 1.956 178.127 176.300 -0.214 0.000 0.994 102 D CA 1.277 55.168 54.000 -0.181 0.000 0.828 102 D CB -0.328 40.356 40.800 -0.193 0.000 0.963 102 D HN 0.453 nan 8.370 nan 0.000 0.450 103 L N 0.228 121.308 121.223 -0.237 0.000 2.056 103 L HA -0.100 4.265 4.340 0.041 0.000 0.207 103 L C 2.541 179.299 176.870 -0.187 0.000 1.078 103 L CA 0.731 55.417 54.840 -0.256 0.000 0.749 103 L CB -0.205 41.769 42.059 -0.141 0.000 0.901 103 L HN 0.021 nan 8.230 nan 0.000 0.433 104 I N -1.066 119.389 120.570 -0.192 0.000 2.400 104 I HA -0.176 4.019 4.170 0.041 0.000 0.248 104 I C 2.157 178.219 176.117 -0.091 0.000 1.109 104 I CA 1.078 62.239 61.300 -0.231 0.000 1.425 104 I CB -0.054 37.654 38.000 -0.486 0.000 1.094 104 I HN 0.344 nan 8.210 nan 0.000 0.425 105 N N -0.555 118.089 118.700 -0.093 0.000 2.559 105 N HA 0.025 4.790 4.740 0.041 0.000 0.247 105 N C 1.321 176.814 175.510 -0.027 0.000 1.063 105 N CA 0.184 53.216 53.050 -0.031 0.000 0.876 105 N CB 0.340 38.807 38.487 -0.034 0.000 1.608 105 N HN 0.110 nan 8.380 nan 0.000 0.467 106 N N 1.635 120.299 118.700 -0.060 0.000 2.250 106 N HA 0.041 4.806 4.740 0.041 0.000 0.181 106 N C 1.914 177.394 175.510 -0.050 0.000 1.017 106 N CA 0.494 53.514 53.050 -0.051 0.000 0.866 106 N CB -0.135 38.314 38.487 -0.063 0.000 0.985 106 N HN 0.277 nan 8.380 nan 0.000 0.429 107 L N 0.297 121.469 121.223 -0.085 0.000 2.093 107 L HA -0.019 4.346 4.340 0.041 0.000 0.208 107 L C 2.453 179.323 176.870 0.001 0.000 1.085 107 L CA 1.275 56.067 54.840 -0.080 0.000 0.755 107 L CB -0.885 41.066 42.059 -0.180 0.000 0.904 107 L HN 0.178 nan 8.230 nan 0.000 0.435 108 G N -0.634 108.182 108.800 0.027 0.000 2.418 108 G HA2 -0.218 3.767 3.960 0.041 0.000 0.217 108 G HA3 -0.218 3.767 3.960 0.041 0.000 0.217 108 G C 1.600 176.540 174.900 0.068 0.000 1.158 108 G CA 1.207 46.364 45.100 0.096 0.000 0.771 108 G HN 0.251 nan 8.290 nan 0.000 0.545 109 T N 1.732 116.312 114.554 0.042 0.000 2.684 109 T HA -0.105 4.270 4.350 0.041 0.000 0.267 109 T C 2.344 177.061 174.700 0.028 0.000 1.036 109 T CA 1.028 63.148 62.100 0.033 0.000 1.148 109 T CB -0.112 68.767 68.868 0.017 0.000 0.863 109 T HN 0.095 nan 8.240 nan 0.000 0.436 110 I N 1.675 122.256 120.570 0.018 0.000 2.286 110 I HA -0.051 4.144 4.170 0.041 0.000 0.248 110 I C 2.808 178.948 176.117 0.039 0.000 1.115 110 I CA 0.754 62.065 61.300 0.019 0.000 1.392 110 I CB -1.687 36.315 38.000 0.002 0.000 1.065 110 I HN 0.175 nan 8.210 nan 0.000 0.418 111 A N 0.705 123.559 122.820 0.058 0.000 2.067 111 A HA -0.154 4.191 4.320 0.041 0.000 0.219 111 A C 2.283 179.898 177.584 0.052 0.000 1.158 111 A CA 0.911 52.998 52.037 0.083 0.000 0.661 111 A CB -0.397 18.691 19.000 0.146 0.000 0.801 111 A HN 0.350 nan 8.150 nan 0.000 0.452 112 K N 0.585 121.008 120.400 0.039 0.000 2.032 112 K HA -0.163 4.182 4.320 0.041 0.000 0.209 112 K C 2.396 179.018 176.600 0.036 0.000 1.048 112 K CA 1.807 58.110 56.287 0.028 0.000 0.927 112 K CB -0.343 32.174 32.500 0.028 0.000 0.712 112 K HN 0.674 nan 8.250 nan 0.000 0.441 113 S N 0.455 116.182 115.700 0.045 0.000 2.382 113 S HA -0.097 4.398 4.470 0.041 0.000 0.228 113 S C 2.290 176.944 174.600 0.090 0.000 1.027 113 S CA 1.144 59.377 58.200 0.056 0.000 0.991 113 S CB -0.788 62.442 63.200 0.051 0.000 0.823 113 S HN 0.415 nan 8.310 nan 0.000 0.469 114 G N 1.166 110.030 108.800 0.106 0.000 2.421 114 G HA2 -0.055 3.929 3.960 0.041 0.000 0.217 114 G HA3 -0.055 3.929 3.960 0.041 0.000 0.217 114 G C 1.420 176.422 174.900 0.169 0.000 1.143 114 G CA 1.173 46.380 45.100 0.178 0.000 0.784 114 G HN 0.527 nan 8.290 nan 0.000 0.541 115 T N 0.427 115.039 114.554 0.097 0.000 2.708 115 T HA -0.103 4.272 4.350 0.041 0.000 0.266 115 T C 2.232 176.953 174.700 0.035 0.000 1.037 115 T CA 1.566 63.707 62.100 0.069 0.000 1.146 115 T CB -0.137 68.728 68.868 -0.005 0.000 0.865 115 T HN 0.393 nan 8.240 nan 0.000 0.435 116 K N 0.964 121.378 120.400 0.024 0.000 2.057 116 K HA -0.025 4.320 4.320 0.041 0.000 0.207 116 K C 2.462 179.055 176.600 -0.012 0.000 1.049 116 K CA 1.231 57.515 56.287 -0.004 0.000 0.931 116 K CB -0.301 32.206 32.500 0.012 0.000 0.714 116 K HN 0.275 nan 8.250 nan 0.000 0.440 117 A N 0.562 123.413 122.820 0.052 0.000 1.930 117 A HA -0.138 4.207 4.320 0.041 0.000 0.217 117 A C 1.947 179.435 177.584 -0.159 0.000 1.175 117 A CA 1.168 53.256 52.037 0.085 0.000 0.627 117 A CB -0.700 18.491 19.000 0.320 0.000 0.815 117 A HN 0.533 nan 8.150 nan 0.000 0.443 118 F N 0.155 119.765 119.950 -0.566 0.000 2.163 118 F HA -0.030 4.519 4.527 0.036 0.000 0.297 118 F C 2.159 177.602 175.800 -0.595 0.000 1.094 118 F CA 1.517 58.810 58.000 -1.178 0.000 1.290 118 F CB -0.435 38.057 39.000 -0.846 0.000 1.017 118 F HN 0.137 nan 8.300 nan 0.000 0.483 119 M N 0.039 119.386 119.600 -0.422 0.000 2.159 119 M HA -0.210 4.295 4.480 0.041 0.000 0.263 119 M C 2.032 178.144 176.300 -0.312 0.000 1.063 119 M CA 1.879 56.928 55.300 -0.419 0.000 1.110 119 M CB -0.497 31.957 32.600 -0.243 0.000 1.374 119 M HN 0.180 nan 8.290 nan 0.000 0.411 120 E N 0.291 120.363 120.200 -0.213 0.000 2.077 120 E HA -0.154 4.221 4.350 0.041 0.000 0.193 120 E C 2.067 178.586 176.600 -0.136 0.000 0.989 120 E CA 1.307 57.628 56.400 -0.132 0.000 0.800 120 E CB -0.160 29.506 29.700 -0.057 0.000 0.746 120 E HN 0.509 nan 8.360 nan 0.000 0.452 121 A N 1.175 123.890 122.820 -0.175 0.000 1.930 121 A HA -0.119 4.226 4.320 0.041 0.000 0.217 121 A C 2.088 179.583 177.584 -0.150 0.000 1.175 121 A CA 0.790 52.774 52.037 -0.089 0.000 0.627 121 A CB -0.637 18.360 19.000 -0.005 0.000 0.815 121 A HN 0.165 nan 8.150 nan 0.000 0.443 122 L N -0.786 120.242 121.223 -0.325 0.000 2.661 122 L HA -0.184 4.181 4.340 0.041 0.000 0.236 122 L C 0.089 176.860 176.870 -0.166 0.000 1.176 122 L CA 0.711 55.364 54.840 -0.312 0.000 0.836 122 L CB -0.526 41.230 42.059 -0.505 0.000 0.960 122 L HN 0.550 nan 8.230 nan 0.000 0.455 123 Q N -1.306 118.421 119.800 -0.122 0.000 2.274 123 Q HA 0.635 5.000 4.340 0.041 0.000 0.268 123 Q C 0.132 176.112 176.000 -0.033 0.000 1.015 123 Q CA 0.215 55.979 55.803 -0.066 0.000 0.775 123 Q CB 2.208 30.906 28.738 -0.067 0.000 1.256 123 Q HN 0.068 nan 8.270 nan 0.000 0.442 124 A N 1.822 124.635 122.820 -0.012 0.000 4.282 124 A HA 0.183 4.528 4.320 0.041 0.000 0.168 124 A C 1.005 178.599 177.584 0.016 0.000 1.137 124 A CA 0.242 52.284 52.037 0.009 0.000 1.745 124 A CB -1.685 17.326 19.000 0.018 0.000 0.646 124 A HN 1.750 nan 8.150 nan 0.000 0.648 125 G N -0.735 108.065 108.800 -0.000 0.000 2.273 125 G HA2 0.191 4.175 3.960 0.041 0.000 0.280 125 G HA3 0.191 4.175 3.960 0.041 0.000 0.280 125 G C 0.907 175.821 174.900 0.024 0.000 1.047 125 G CA 1.207 46.311 45.100 0.007 0.000 0.869 125 G HN 2.418 nan 8.290 nan 0.000 0.502 126 A N -0.242 122.591 122.820 0.021 0.000 2.327 126 A HA 0.631 4.976 4.320 0.041 0.000 0.255 126 A C 0.665 178.269 177.584 0.034 0.000 1.099 126 A CA 0.428 52.505 52.037 0.067 0.000 0.801 126 A CB 0.459 19.534 19.000 0.124 0.000 1.062 126 A HN 0.877 nan 8.150 nan 0.000 0.496 127 D N -1.050 119.400 120.400 0.082 0.000 2.553 127 D HA 0.341 5.005 4.640 0.041 0.000 0.249 127 D C 0.663 176.985 176.300 0.036 0.000 1.062 127 D CA -0.597 53.423 54.000 0.033 0.000 1.085 127 D CB 1.055 41.922 40.800 0.112 0.000 1.350 127 D HN 0.287 nan 8.370 nan 0.000 0.575 128 I N 0.500 120.938 120.570 -0.221 0.000 2.454 128 I HA -0.266 3.929 4.170 0.041 0.000 0.254 128 I C 2.498 178.581 176.117 -0.057 0.000 1.156 128 I CA 1.411 62.604 61.300 -0.177 0.000 1.433 128 I CB -0.236 37.284 38.000 -0.800 0.000 1.082 128 I HN 0.444 nan 8.210 nan 0.000 0.432 129 S N 0.736 116.423 115.700 -0.022 0.000 2.469 129 S HA -0.139 4.356 4.470 0.041 0.000 0.238 129 S C 1.731 176.365 174.600 0.056 0.000 0.998 129 S CA 0.890 59.134 58.200 0.073 0.000 0.957 129 S CB -0.406 62.888 63.200 0.157 0.000 0.764 129 S HN 0.468 nan 8.310 nan 0.000 0.514 130 M N 0.615 120.296 119.600 0.136 0.000 2.494 130 M HA 0.372 4.877 4.480 0.041 0.000 0.232 130 M C 1.693 178.082 176.300 0.148 0.000 1.137 130 M CA 0.054 55.459 55.300 0.175 0.000 1.012 130 M CB -0.290 32.497 32.600 0.312 0.000 1.567 130 M HN 0.346 nan 8.290 nan 0.000 0.486 131 I N 0.716 121.215 120.570 -0.118 0.000 2.248 131 I HA -0.232 3.963 4.170 0.041 0.000 0.248 131 I C 2.100 178.074 176.117 -0.239 0.000 1.107 131 I CA 1.623 62.544 61.300 -0.632 0.000 1.373 131 I CB -0.094 37.484 38.000 -0.703 0.000 1.055 131 I HN 0.375 nan 8.210 nan 0.000 0.418 132 G N -0.229 108.489 108.800 -0.137 0.000 2.509 132 G HA2 -0.217 3.767 3.960 0.041 0.000 0.218 132 G HA3 -0.217 3.767 3.960 0.041 0.000 0.218 132 G C 1.378 176.195 174.900 -0.137 0.000 1.124 132 G CA 0.279 45.312 45.100 -0.111 0.000 0.776 132 G HN 0.556 nan 8.290 nan 0.000 0.547 133 Q N -0.747 118.932 119.800 -0.201 0.000 2.482 133 Q HA 0.096 4.461 4.340 0.041 0.000 0.209 133 Q C 0.700 176.262 176.000 -0.730 0.000 0.961 133 Q CA 0.364 55.906 55.803 -0.435 0.000 0.945 133 Q CB 0.030 28.469 28.738 -0.498 0.000 1.012 133 Q HN 0.640 nan 8.270 nan 0.000 0.515 134 F N -0.834 119.039 119.950 -0.127 0.000 2.688 134 F HA 0.323 4.873 4.527 0.038 0.000 0.310 134 F C 1.296 177.051 175.800 -0.074 0.000 1.098 134 F CA 0.004 57.952 58.000 -0.085 0.000 1.228 134 F CB 0.864 39.809 39.000 -0.092 0.000 1.042 134 F HN 0.038 nan 8.300 nan 0.000 0.557 135 G N 1.286 110.082 108.800 -0.007 0.000 2.225 135 G HA2 -0.274 3.711 3.960 0.041 0.000 0.267 135 G HA3 -0.274 3.711 3.960 0.041 0.000 0.267 135 G C 0.456 175.383 174.900 0.045 0.000 1.024 135 G CA 0.687 45.788 45.100 0.002 0.000 0.784 135 G HN 0.695 nan 8.290 nan 0.000 0.507 136 V N -3.342 116.601 119.914 0.049 0.000 2.909 136 V HA 0.706 4.851 4.120 0.041 0.000 0.362 136 V C 1.714 177.875 176.094 0.112 0.000 1.356 136 V CA 0.866 63.258 62.300 0.154 0.000 1.195 136 V CB 0.119 32.075 31.823 0.221 0.000 1.256 136 V HN 0.717 nan 8.190 nan 0.000 0.567 137 G N 0.538 109.339 108.800 0.002 0.000 2.448 137 G HA2 -0.247 3.738 3.960 0.041 0.000 0.219 137 G HA3 -0.247 3.738 3.960 0.041 0.000 0.219 137 G C 1.088 175.972 174.900 -0.026 0.000 1.127 137 G CA 1.122 46.198 45.100 -0.039 0.000 0.766 137 G HN 0.601 nan 8.290 nan 0.000 0.552 138 F N 1.217 121.039 119.950 -0.214 0.000 2.115 138 F HA -0.217 4.334 4.527 0.041 0.000 0.300 138 F C 2.251 177.867 175.800 -0.306 0.000 1.092 138 F CA 1.346 59.139 58.000 -0.346 0.000 1.245 138 F CB -0.260 38.376 39.000 -0.607 0.000 0.995 138 F HN 0.254 nan 8.300 nan 0.000 0.481 139 Y N 0.395 120.645 120.300 -0.084 0.000 2.421 139 Y HA -0.147 4.426 4.550 0.039 0.000 0.292 139 Y C 2.870 178.743 175.900 -0.044 0.000 1.136 139 Y CA 1.023 59.074 58.100 -0.082 0.000 1.255 139 Y CB -1.356 37.110 38.460 0.010 0.000 0.991 139 Y HN 0.225 nan 8.280 nan 0.000 0.552 140 S N 0.105 115.816 115.700 0.017 0.000 2.462 140 S HA -0.267 4.228 4.470 0.041 0.000 0.243 140 S C 2.238 176.811 174.600 -0.044 0.000 1.003 140 S CA 0.733 58.946 58.200 0.022 0.000 0.970 140 S CB -0.736 62.476 63.200 0.020 0.000 0.762 140 S HN 0.415 nan 8.310 nan 0.000 0.510 141 A N 0.724 123.400 122.820 -0.240 0.000 2.042 141 A HA -0.095 4.250 4.320 0.041 0.000 0.222 141 A C 1.775 179.062 177.584 -0.494 0.000 1.167 141 A CA 1.494 53.274 52.037 -0.429 0.000 0.649 141 A CB -1.140 17.426 19.000 -0.723 0.000 0.809 141 A HN 0.700 nan 8.150 nan 0.000 0.457 142 Y N -0.329 119.873 120.300 -0.162 0.000 2.578 142 Y HA 0.109 4.683 4.550 0.040 0.000 0.297 142 Y C 1.827 177.685 175.900 -0.070 0.000 1.176 142 Y CA 0.338 58.385 58.100 -0.088 0.000 1.315 142 Y CB -0.332 38.114 38.460 -0.023 0.000 1.031 142 Y HN 0.218 nan 8.280 nan 0.000 0.524 143 L N -0.692 120.527 121.223 -0.006 0.000 2.201 143 L HA -0.149 4.215 4.340 0.041 0.000 0.212 143 L C 1.863 178.680 176.870 -0.088 0.000 1.105 143 L CA 1.319 56.160 54.840 0.002 0.000 0.775 143 L CB -0.263 41.821 42.059 0.042 0.000 0.913 143 L HN 0.301 nan 8.230 nan 0.000 0.440 144 V N -5.555 114.196 119.914 -0.271 0.000 3.562 144 V HA 0.498 4.643 4.120 0.041 0.000 0.270 144 V C 0.610 176.546 176.094 -0.264 0.000 1.418 144 V CA 0.008 62.110 62.300 -0.331 0.000 1.033 144 V CB 0.150 31.525 31.823 -0.746 0.000 0.820 144 V HN 0.083 nan 8.190 nan 0.000 0.441 145 A N 1.378 124.029 122.820 -0.282 0.000 2.350 145 A HA 0.704 5.049 4.320 0.041 0.000 0.324 145 A C 0.863 178.406 177.584 -0.068 0.000 1.118 145 A CA 0.143 52.055 52.037 -0.209 0.000 0.783 145 A CB 1.343 20.143 19.000 -0.333 0.000 1.236 145 A HN 0.508 nan 8.150 nan 0.000 0.457 146 E N 1.346 121.562 120.200 0.026 0.000 2.230 146 E HA 0.054 4.429 4.350 0.041 0.000 0.192 146 E C 0.449 177.142 176.600 0.156 0.000 0.987 146 E CA 0.728 57.190 56.400 0.102 0.000 0.841 146 E CB 0.165 29.911 29.700 0.076 0.000 0.783 146 E HN 0.469 nan 8.360 nan 0.000 0.481 147 K N 0.676 121.152 120.400 0.127 0.000 2.501 147 K HA 0.410 4.755 4.320 0.041 0.000 0.252 147 K C -1.893 174.835 176.600 0.214 0.000 0.934 147 K CA -0.717 55.672 56.287 0.170 0.000 0.797 147 K CB 2.671 35.166 32.500 -0.009 0.000 1.270 147 K HN -0.041 nan 8.250 nan 0.000 0.431 148 V N 2.514 122.583 119.914 0.260 0.000 2.540 148 V HA 0.480 4.624 4.120 0.041 0.000 0.302 148 V C -0.706 175.675 176.094 0.478 0.000 1.035 148 V CA -0.653 61.820 62.300 0.290 0.000 0.873 148 V CB 1.999 33.922 31.823 0.167 0.000 0.992 148 V HN 0.877 nan 8.190 nan 0.000 0.428 149 T N 3.824 118.634 114.554 0.426 0.000 2.807 149 T HA 0.617 4.991 4.350 0.041 0.000 0.279 149 T C -0.613 174.323 174.700 0.393 0.000 0.993 149 T CA -0.414 61.939 62.100 0.422 0.000 0.970 149 T CB 1.727 70.812 68.868 0.361 0.000 0.950 149 T HN 0.346 nan 8.240 nan 0.000 0.441 150 V N 5.043 125.234 119.914 0.462 0.000 2.378 150 V HA 0.449 4.594 4.120 0.041 0.000 0.288 150 V C -0.504 175.714 176.094 0.207 0.000 1.016 150 V CA -0.893 61.560 62.300 0.255 0.000 0.840 150 V CB 1.336 33.219 31.823 0.101 0.000 0.994 150 V HN 0.734 nan 8.190 nan 0.000 0.431 151 I N 4.016 124.665 120.570 0.131 0.000 2.359 151 I HA 0.612 4.807 4.170 0.041 0.000 0.294 151 I C 0.204 176.363 176.117 0.070 0.000 0.987 151 I CA 0.160 61.528 61.300 0.114 0.000 1.225 151 I CB 1.515 39.565 38.000 0.084 0.000 1.366 151 I HN 0.652 nan 8.210 nan 0.000 0.466 152 T N 5.383 119.989 114.554 0.087 0.000 2.889 152 T HA 0.558 4.933 4.350 0.041 0.000 0.315 152 T C -1.287 173.463 174.700 0.084 0.000 1.291 152 T CA -0.671 61.464 62.100 0.058 0.000 1.028 152 T CB 1.807 70.691 68.868 0.027 0.000 1.235 152 T HN 0.602 nan 8.240 nan 0.000 0.491 153 K N 2.675 123.109 120.400 0.057 0.000 2.601 153 K HA 0.436 4.780 4.320 0.041 0.000 0.249 153 K C -1.575 175.074 176.600 0.082 0.000 0.966 153 K CA -0.726 55.599 56.287 0.063 0.000 0.827 153 K CB 0.768 33.274 32.500 0.010 0.000 1.178 153 K HN 0.703 nan 8.250 nan 0.000 0.437 154 H N 3.666 122.748 119.070 0.021 0.000 2.499 154 H HA 0.342 4.922 4.556 0.041 0.000 0.340 154 H C 0.126 175.460 175.328 0.009 0.000 1.148 154 H CA -0.294 55.758 56.048 0.008 0.000 1.215 154 H CB 1.574 31.345 29.762 0.016 0.000 1.529 154 H HN 0.692 nan 8.280 nan 0.000 0.510 155 N N 2.111 120.712 118.700 -0.165 0.000 2.132 155 N HA -0.162 4.602 4.740 0.041 0.000 0.191 155 N C 0.228 175.821 175.510 0.138 0.000 1.015 155 N CA 1.332 54.362 53.050 -0.034 0.000 0.864 155 N CB 0.065 38.478 38.487 -0.122 0.000 1.006 155 N HN 0.617 nan 8.380 nan 0.000 0.430 156 D N 0.054 120.685 120.400 0.385 0.000 2.370 156 D HA 0.102 4.766 4.640 0.041 0.000 0.230 156 D C -0.126 176.265 176.300 0.151 0.000 1.143 156 D CA 0.304 54.434 54.000 0.217 0.000 0.834 156 D CB 0.260 41.171 40.800 0.184 0.000 0.944 156 D HN 0.196 nan 8.370 nan 0.000 0.504 157 D N -0.419 120.080 120.400 0.165 0.000 2.692 157 D HA 0.135 4.800 4.640 0.041 0.000 0.303 157 D C -0.530 175.826 176.300 0.093 0.000 1.278 157 D CA -0.399 53.692 54.000 0.152 0.000 0.852 157 D CB 1.598 42.522 40.800 0.207 0.000 1.375 157 D HN -0.329 nan 8.370 nan 0.000 0.453 158 E N 0.259 120.472 120.200 0.021 0.000 2.322 158 E HA 0.168 4.542 4.350 0.041 0.000 0.257 158 E C -0.296 176.084 176.600 -0.367 0.000 1.155 158 E CA -0.428 55.841 56.400 -0.220 0.000 0.936 158 E CB 0.542 29.993 29.700 -0.416 0.000 1.130 158 E HN 0.323 nan 8.360 nan 0.000 0.465 159 Q N 0.824 120.423 119.800 -0.336 0.000 2.296 159 Q HA 0.152 4.516 4.340 0.041 0.000 0.262 159 Q C -1.365 174.384 176.000 -0.419 0.000 0.981 159 Q CA 0.088 55.746 55.803 -0.241 0.000 0.905 159 Q CB 0.270 28.943 28.738 -0.109 0.000 1.186 159 Q HN 0.317 nan 8.270 nan 0.000 0.399 160 Y N 0.948 121.284 120.300 0.060 0.000 2.549 160 Y HA 0.668 5.243 4.550 0.041 0.000 0.339 160 Y C -0.175 175.790 175.900 0.109 0.000 1.053 160 Y CA -1.011 57.140 58.100 0.085 0.000 1.105 160 Y CB 2.061 40.577 38.460 0.093 0.000 1.258 160 Y HN 0.654 nan 8.280 nan 0.000 0.478 161 A N 1.733 124.741 122.820 0.314 0.000 2.318 161 A HA 0.543 4.887 4.320 0.041 0.000 0.317 161 A C -1.830 175.962 177.584 0.347 0.000 1.159 161 A CA -0.558 51.645 52.037 0.277 0.000 0.799 161 A CB 0.321 19.441 19.000 0.199 0.000 1.194 161 A HN 0.854 nan 8.150 nan 0.000 0.479 162 W N 2.925 124.316 121.300 0.152 0.000 2.551 162 W HA 0.641 5.326 4.660 0.042 0.000 0.330 162 W C -0.278 176.359 176.519 0.196 0.000 1.063 162 W CA -0.216 57.227 57.345 0.162 0.000 1.222 162 W CB 1.045 30.541 29.460 0.061 0.000 1.349 162 W HN 0.722 nan 8.180 nan 0.000 0.536 163 E N 4.289 124.286 120.200 -0.339 0.000 2.366 163 E HA 0.478 4.853 4.350 0.041 0.000 0.278 163 E C -2.055 174.138 176.600 -0.677 0.000 0.923 163 E CA -0.556 55.658 56.400 -0.310 0.000 0.761 163 E CB 2.079 31.754 29.700 -0.042 0.000 1.231 163 E HN 0.356 nan 8.360 nan 0.000 0.443 164 S N 1.826 117.326 115.700 -0.334 0.000 2.543 164 S HA 0.380 4.874 4.470 0.041 0.000 0.273 164 S C -0.879 173.872 174.600 0.251 0.000 1.152 164 S CA -0.437 57.741 58.200 -0.036 0.000 0.910 164 S CB 1.434 64.695 63.200 0.101 0.000 1.105 164 S HN 0.327 nan 8.310 nan 0.000 0.465 165 S N 2.931 118.745 115.700 0.191 0.000 2.573 165 S HA 0.635 5.130 4.470 0.041 0.000 0.244 165 S C 0.811 175.525 174.600 0.190 0.000 0.984 165 S CA 0.296 58.627 58.200 0.218 0.000 1.001 165 S CB -0.479 62.785 63.200 0.108 0.000 0.788 165 S HN 1.612 nan 8.310 nan 0.000 0.456 166 A N 0.935 123.859 122.820 0.174 0.000 5.953 166 A HA 0.133 4.477 4.320 0.041 0.000 0.267 166 A C 1.352 179.011 177.584 0.126 0.000 2.116 166 A CA 0.454 52.518 52.037 0.045 0.000 0.711 166 A CB -1.790 17.110 19.000 -0.166 0.000 1.100 166 A HN 1.741 nan 8.150 nan 0.000 0.364 167 G N -2.305 106.537 108.800 0.069 0.000 2.168 167 G HA2 0.347 4.332 3.960 0.041 0.000 0.263 167 G HA3 0.347 4.332 3.960 0.041 0.000 0.263 167 G C 1.352 176.324 174.900 0.120 0.000 0.977 167 G CA 1.070 46.216 45.100 0.077 0.000 0.659 167 G HN 3.209 nan 8.290 nan 0.000 0.533 168 G N -2.100 106.838 108.800 0.229 0.000 2.195 168 G HA2 0.233 4.218 3.960 0.041 0.000 0.224 168 G HA3 0.233 4.218 3.960 0.041 0.000 0.224 168 G C 0.548 175.671 174.900 0.372 0.000 0.990 168 G CA 1.349 46.630 45.100 0.302 0.000 0.639 168 G HN 2.589 nan 8.290 nan 0.000 0.514 169 S N -0.516 115.348 115.700 0.274 0.000 2.627 169 S HA 0.946 5.440 4.470 0.041 0.000 0.283 169 S C -0.689 173.851 174.600 -0.099 0.000 1.127 169 S CA -0.148 58.031 58.200 -0.035 0.000 0.863 169 S CB 2.615 65.760 63.200 -0.090 0.000 1.121 169 S HN 1.755 nan 8.310 nan 0.000 0.479 170 F N -1.102 118.589 119.950 -0.432 0.000 2.662 170 F HA 0.865 5.417 4.527 0.042 0.000 0.312 170 F C -0.579 175.046 175.800 -0.291 0.000 1.113 170 F CA -0.613 57.087 58.000 -0.499 0.000 0.951 170 F CB 1.302 39.788 39.000 -0.856 0.000 1.344 170 F HN 0.831 nan 8.300 nan 0.000 0.462 171 T N -0.505 113.975 114.554 -0.124 0.000 2.924 171 T HA 0.858 5.232 4.350 0.041 0.000 0.291 171 T C -1.417 173.370 174.700 0.146 0.000 1.045 171 T CA -0.838 61.255 62.100 -0.012 0.000 1.015 171 T CB 1.770 70.609 68.868 -0.048 0.000 1.103 171 T HN 0.786 nan 8.240 nan 0.000 0.496 172 V N 2.042 122.122 119.914 0.277 0.000 2.841 172 V HA 0.823 4.968 4.120 0.041 0.000 0.310 172 V C -0.420 175.828 176.094 0.257 0.000 1.090 172 V CA -1.042 61.441 62.300 0.306 0.000 0.930 172 V CB 1.997 34.021 31.823 0.335 0.000 1.014 172 V HN 1.223 nan 8.190 nan 0.000 0.425 173 R N 0.680 121.341 120.500 0.268 0.000 2.710 173 R HA 0.640 5.004 4.340 0.041 0.000 0.270 173 R C -0.683 175.804 176.300 0.311 0.000 1.021 173 R CA -0.710 55.534 56.100 0.240 0.000 0.889 173 R CB 1.672 32.059 30.300 0.144 0.000 1.243 173 R HN 0.646 nan 8.270 nan 0.000 0.464 174 T N -0.930 113.760 114.554 0.226 0.000 2.888 174 T HA 0.057 4.431 4.350 0.041 0.000 0.301 174 T C -0.049 174.669 174.700 0.031 0.000 1.001 174 T CA -0.435 61.703 62.100 0.062 0.000 1.147 174 T CB 0.787 69.642 68.868 -0.021 0.000 0.931 174 T HN 0.566 nan 8.240 nan 0.000 0.541 175 D N 2.080 122.469 120.400 -0.018 0.000 2.308 175 D HA 0.237 4.902 4.640 0.041 0.000 0.251 175 D C 1.308 177.605 176.300 -0.006 0.000 1.127 175 D CA -0.352 53.659 54.000 0.019 0.000 0.876 175 D CB 1.161 41.979 40.800 0.030 0.000 1.176 175 D HN 0.694 nan 8.370 nan 0.000 0.446 176 T N 0.360 114.922 114.554 0.013 0.000 3.069 176 T HA 0.330 4.705 4.350 0.041 0.000 0.252 176 T C 1.248 175.954 174.700 0.011 0.000 1.053 176 T CA -0.153 61.950 62.100 0.006 0.000 0.964 176 T CB 0.020 68.895 68.868 0.011 0.000 1.005 176 T HN 0.326 nan 8.240 nan 0.000 0.532 177 G N 1.361 110.173 108.800 0.019 0.000 2.593 177 G HA2 0.224 4.209 3.960 0.041 0.000 0.279 177 G HA3 0.224 4.209 3.960 0.041 0.000 0.279 177 G C -0.251 174.658 174.900 0.014 0.000 1.329 177 G CA -0.613 44.501 45.100 0.022 0.000 1.036 177 G HN 0.508 nan 8.290 nan 0.000 0.555 178 E N 0.458 120.669 120.200 0.018 0.000 2.417 178 E HA 0.225 4.599 4.350 0.041 0.000 0.261 178 E C -2.000 174.606 176.600 0.010 0.000 1.000 178 E CA -0.894 55.515 56.400 0.015 0.000 0.919 178 E CB 0.399 30.112 29.700 0.021 0.000 0.955 178 E HN 0.081 nan 8.360 nan 0.000 0.455 179 P HA -0.025 nan 4.420 nan 0.000 0.268 179 P C -0.087 177.214 177.300 0.001 0.000 1.205 179 P CA 0.329 63.427 63.100 -0.003 0.000 0.771 179 P CB 0.533 32.230 31.700 -0.005 0.000 0.858 180 M N 0.706 120.304 119.600 -0.003 0.000 2.333 180 M HA 0.326 4.830 4.480 0.041 0.000 0.257 180 M C 1.007 177.301 176.300 -0.010 0.000 1.078 180 M CA 0.741 56.039 55.300 -0.002 0.000 1.005 180 M CB 0.181 32.778 32.600 -0.004 0.000 1.444 180 M HN 0.496 nan 8.290 nan 0.000 0.496 181 G N 2.226 111.018 108.800 -0.014 0.000 4.890 181 G HA2 -0.274 3.711 3.960 0.041 0.000 0.221 181 G HA3 -0.274 3.711 3.960 0.041 0.000 0.221 181 G C 0.124 175.004 174.900 -0.034 0.000 1.472 181 G CA 0.240 45.328 45.100 -0.020 0.000 0.962 181 G HN 0.674 nan 8.290 nan 0.000 0.671 182 R N 0.012 120.484 120.500 -0.046 0.000 2.979 182 R HA 0.538 4.903 4.340 0.041 0.000 0.245 182 R C -0.064 176.187 176.300 -0.081 0.000 1.104 182 R CA 0.733 56.794 56.100 -0.065 0.000 1.056 182 R CB 0.533 30.778 30.300 -0.091 0.000 1.265 182 R HN 2.369 nan 8.270 nan 0.000 0.470 183 G N 0.972 109.729 108.800 -0.071 0.000 2.278 183 G HA2 0.115 4.100 3.960 0.041 0.000 0.265 183 G HA3 0.115 4.100 3.960 0.041 0.000 0.265 183 G C -1.549 173.316 174.900 -0.059 0.000 1.329 183 G CA -0.285 44.762 45.100 -0.088 0.000 1.017 183 G HN 0.572 nan 8.290 nan 0.000 0.472 184 T N 0.625 115.138 114.554 -0.069 0.000 2.956 184 T HA 0.640 5.015 4.350 0.041 0.000 0.312 184 T C -1.038 173.636 174.700 -0.044 0.000 1.151 184 T CA -0.712 61.357 62.100 -0.052 0.000 1.024 184 T CB 2.016 70.837 68.868 -0.078 0.000 1.140 184 T HN 0.595 nan 8.240 nan 0.000 0.473 185 K N 1.893 122.283 120.400 -0.017 0.000 2.413 185 K HA 0.631 4.976 4.320 0.041 0.000 0.257 185 K C -1.166 175.445 176.600 0.018 0.000 0.946 185 K CA -0.764 55.516 56.287 -0.012 0.000 0.823 185 K CB 2.308 34.805 32.500 -0.005 0.000 1.109 185 K HN 0.278 nan 8.250 nan 0.000 0.427 186 V N 5.479 125.404 119.914 0.019 0.000 2.333 186 V HA 0.334 4.479 4.120 0.041 0.000 0.274 186 V C -0.106 176.005 176.094 0.027 0.000 1.028 186 V CA -0.623 61.717 62.300 0.067 0.000 0.851 186 V CB 0.737 32.620 31.823 0.099 0.000 1.000 186 V HN 0.643 nan 8.190 nan 0.000 0.456 187 I N 6.321 126.910 120.570 0.031 0.000 2.307 187 I HA 0.347 4.542 4.170 0.041 0.000 0.289 187 I C -0.277 175.757 176.117 -0.139 0.000 1.021 187 I CA -0.250 61.002 61.300 -0.079 0.000 1.224 187 I CB 1.206 39.147 38.000 -0.098 0.000 1.376 187 I HN 0.375 nan 8.210 nan 0.000 0.470 188 L N 6.519 127.634 121.223 -0.179 0.000 2.261 188 L HA 0.302 4.666 4.340 0.041 0.000 0.289 188 L C 0.100 176.824 176.870 -0.243 0.000 1.059 188 L CA -0.518 54.206 54.840 -0.193 0.000 0.816 188 L CB -0.026 41.906 42.059 -0.211 0.000 1.191 188 L HN 0.497 nan 8.230 nan 0.000 0.431 189 H N 5.549 124.583 119.070 -0.059 0.000 2.934 189 H HA 0.250 4.831 4.556 0.041 0.000 0.273 189 H C -0.057 175.238 175.328 -0.055 0.000 1.121 189 H CA -0.375 55.654 56.048 -0.031 0.000 1.451 189 H CB 0.662 30.424 29.762 -0.000 0.000 1.469 189 H HN 0.439 nan 8.280 nan 0.000 0.476 190 L N 3.165 124.398 121.223 0.016 0.000 2.426 190 L HA 0.111 4.476 4.340 0.041 0.000 0.271 190 L C 0.992 177.873 176.870 0.019 0.000 1.169 190 L CA -0.244 54.586 54.840 -0.017 0.000 0.836 190 L CB 0.601 42.655 42.059 -0.009 0.000 1.112 190 L HN 0.378 nan 8.230 nan 0.000 0.465 191 K N 1.559 121.963 120.400 0.005 0.000 2.440 191 K HA -0.082 4.263 4.320 0.041 0.000 0.270 191 K C 0.948 177.566 176.600 0.030 0.000 0.980 191 K CA 0.057 56.359 56.287 0.026 0.000 0.953 191 K CB 0.593 33.109 32.500 0.026 0.000 0.925 191 K HN 0.557 nan 8.250 nan 0.000 0.497 192 E N 1.466 121.685 120.200 0.032 0.000 2.160 192 E HA -0.223 4.152 4.350 0.041 0.000 0.195 192 E C 0.729 177.344 176.600 0.025 0.000 0.991 192 E CA 1.738 58.155 56.400 0.028 0.000 0.810 192 E CB 0.158 29.875 29.700 0.028 0.000 0.742 192 E HN 0.598 nan 8.360 nan 0.000 0.466 193 D N -0.642 119.775 120.400 0.029 0.000 2.325 193 D HA -0.068 4.597 4.640 0.041 0.000 0.225 193 D C 0.550 176.866 176.300 0.027 0.000 1.096 193 D CA 0.149 54.165 54.000 0.025 0.000 0.844 193 D CB 0.248 41.067 40.800 0.032 0.000 0.925 193 D HN 0.072 nan 8.370 nan 0.000 0.513 194 Q N 0.087 119.911 119.800 0.039 0.000 2.157 194 Q HA 0.099 4.464 4.340 0.041 0.000 0.229 194 Q C 1.042 177.072 176.000 0.051 0.000 0.827 194 Q CA 0.192 56.042 55.803 0.079 0.000 1.055 194 Q CB 0.616 29.431 28.738 0.129 0.000 1.157 194 Q HN 0.470 nan 8.270 nan 0.000 0.482 195 T N -2.583 111.969 114.554 -0.003 0.000 3.113 195 T HA -0.117 4.258 4.350 0.041 0.000 0.263 195 T C 1.451 176.107 174.700 -0.073 0.000 1.143 195 T CA 0.862 62.956 62.100 -0.009 0.000 1.090 195 T CB -0.001 68.864 68.868 -0.005 0.000 0.922 195 T HN 0.499 nan 8.240 nan 0.000 0.521 196 E N 0.548 120.631 120.200 -0.196 0.000 2.209 196 E HA -0.245 4.130 4.350 0.041 0.000 0.196 196 E C 0.945 177.345 176.600 -0.334 0.000 0.993 196 E CA 1.115 57.331 56.400 -0.307 0.000 0.819 196 E CB -0.810 28.606 29.700 -0.474 0.000 0.745 196 E HN 0.654 nan 8.360 nan 0.000 0.477 197 Y N 0.770 121.106 120.300 0.060 0.000 2.619 197 Y HA 0.132 4.705 4.550 0.039 0.000 0.308 197 Y C 1.684 177.631 175.900 0.079 0.000 1.192 197 Y CA 0.359 58.524 58.100 0.108 0.000 1.319 197 Y CB -0.029 38.538 38.460 0.179 0.000 1.030 197 Y HN 0.058 nan 8.280 nan 0.000 0.517 198 L N -0.717 120.569 121.223 0.106 0.000 2.529 198 L HA 0.094 4.459 4.340 0.041 0.000 0.223 198 L C 0.441 177.344 176.870 0.055 0.000 1.113 198 L CA 0.235 55.122 54.840 0.077 0.000 0.861 198 L CB 0.043 42.129 42.059 0.045 0.000 1.012 198 L HN 0.071 nan 8.230 nan 0.000 0.461 199 E N 0.657 120.874 120.200 0.029 0.000 2.313 199 E HA -0.038 4.337 4.350 0.041 0.000 0.276 199 E C 0.634 177.255 176.600 0.035 0.000 1.031 199 E CA -0.110 56.300 56.400 0.016 0.000 0.857 199 E CB 1.398 31.088 29.700 -0.018 0.000 1.040 199 E HN 0.106 nan 8.360 nan 0.000 0.408 200 E N 4.371 124.591 120.200 0.033 0.000 2.058 200 E HA -0.269 4.105 4.350 0.041 0.000 0.194 200 E C 1.872 178.489 176.600 0.029 0.000 0.997 200 E CA 1.437 57.860 56.400 0.039 0.000 0.801 200 E CB 0.119 29.839 29.700 0.033 0.000 0.746 200 E HN 0.528 nan 8.360 nan 0.000 0.450 201 R N 0.132 120.641 120.500 0.014 0.000 2.127 201 R HA -0.154 4.211 4.340 0.041 0.000 0.238 201 R C 2.324 178.629 176.300 0.009 0.000 1.134 201 R CA 1.511 57.615 56.100 0.006 0.000 0.975 201 R CB -0.418 29.880 30.300 -0.003 0.000 0.865 201 R HN 0.004 nan 8.270 nan 0.000 0.447 202 R N 1.263 121.770 120.500 0.012 0.000 2.062 202 R HA 0.050 4.415 4.340 0.041 0.000 0.226 202 R C 2.196 178.541 176.300 0.075 0.000 1.125 202 R CA 1.183 57.296 56.100 0.022 0.000 0.966 202 R CB -0.369 29.915 30.300 -0.028 0.000 0.861 202 R HN 0.201 nan 8.270 nan 0.000 0.433 203 I N 1.329 121.955 120.570 0.093 0.000 2.208 203 I HA -0.257 3.938 4.170 0.041 0.000 0.245 203 I C 1.926 178.072 176.117 0.047 0.000 1.097 203 I CA 1.566 62.926 61.300 0.099 0.000 1.363 203 I CB -0.955 37.107 38.000 0.102 0.000 1.051 203 I HN 0.242 nan 8.210 nan 0.000 0.413 204 K N 0.385 120.804 120.400 0.031 0.000 2.057 204 K HA -0.228 4.116 4.320 0.041 0.000 0.207 204 K C 2.034 178.627 176.600 -0.012 0.000 1.049 204 K CA 1.469 57.761 56.287 0.007 0.000 0.931 204 K CB -0.188 32.314 32.500 0.003 0.000 0.714 204 K HN 0.379 nan 8.250 nan 0.000 0.440 205 E N 1.164 121.360 120.200 -0.007 0.000 2.085 205 E HA -0.209 4.166 4.350 0.041 0.000 0.194 205 E C 1.964 178.539 176.600 -0.041 0.000 0.994 205 E CA 1.174 57.559 56.400 -0.026 0.000 0.801 205 E CB -0.044 29.650 29.700 -0.011 0.000 0.743 205 E HN 0.246 nan 8.360 nan 0.000 0.453 206 I N 0.369 120.939 120.570 0.000 0.000 2.252 206 I HA -0.235 3.960 4.170 0.041 0.000 0.245 206 I C 2.412 178.512 176.117 -0.027 0.000 1.102 206 I CA 0.552 61.856 61.300 0.008 0.000 1.385 206 I CB -0.104 37.932 38.000 0.060 0.000 1.064 206 I HN 0.053 nan 8.210 nan 0.000 0.414 207 V N 1.048 120.942 119.914 -0.033 0.000 2.295 207 V HA -0.333 3.812 4.120 0.041 0.000 0.246 207 V C 2.540 178.581 176.094 -0.088 0.000 1.049 207 V CA 2.107 64.379 62.300 -0.047 0.000 1.024 207 V CB -0.683 31.120 31.823 -0.034 0.000 0.648 207 V HN 0.424 nan 8.190 nan 0.000 0.447 208 K N 0.336 120.676 120.400 -0.100 0.000 2.097 208 K HA -0.256 4.088 4.320 0.041 0.000 0.206 208 K C 2.285 178.774 176.600 -0.186 0.000 1.049 208 K CA 1.937 58.139 56.287 -0.142 0.000 0.933 208 K CB -0.165 32.269 32.500 -0.109 0.000 0.717 208 K HN 0.427 nan 8.250 nan 0.000 0.442 209 K N -0.902 119.370 120.400 -0.212 0.000 2.103 209 K HA -0.146 4.199 4.320 0.041 0.000 0.204 209 K C 1.246 177.626 176.600 -0.367 0.000 1.052 209 K CA 1.329 57.410 56.287 -0.344 0.000 0.945 209 K CB 0.110 32.319 32.500 -0.485 0.000 0.722 209 K HN 0.316 nan 8.250 nan 0.000 0.443 210 H N -1.678 117.342 119.070 -0.083 0.000 3.255 210 H HA 0.270 4.842 4.556 0.026 0.000 0.256 210 H C 0.221 175.500 175.328 -0.081 0.000 1.049 210 H CA 0.145 56.150 56.048 -0.072 0.000 1.202 210 H CB 1.401 31.114 29.762 -0.080 0.000 1.497 210 H HN 0.023 nan 8.280 nan 0.000 0.503 211 S N 1.557 117.251 115.700 -0.011 0.000 3.021 211 S HA -0.001 4.494 4.470 0.041 0.000 0.252 211 S C 1.669 176.201 174.600 -0.114 0.000 0.996 211 S CA -0.345 57.835 58.200 -0.033 0.000 1.084 211 S CB 0.777 63.963 63.200 -0.022 0.000 1.021 211 S HN 0.379 nan 8.310 nan 0.000 0.566 212 Q N 0.547 120.184 119.800 -0.272 0.000 2.378 212 Q HA 0.063 4.427 4.340 0.041 0.000 0.205 212 Q C -0.027 175.597 176.000 -0.626 0.000 0.954 212 Q CA 1.208 56.715 55.803 -0.493 0.000 0.901 212 Q CB -0.493 27.806 28.738 -0.731 0.000 0.981 212 Q HN 0.574 nan 8.270 nan 0.000 0.483 213 F N 1.243 121.194 119.950 0.003 0.000 2.772 213 F HA 0.368 4.913 4.527 0.029 0.000 0.302 213 F C 0.304 176.100 175.800 -0.006 0.000 1.136 213 F CA -1.329 56.668 58.000 -0.006 0.000 1.322 213 F CB 0.344 39.337 39.000 -0.011 0.000 0.967 213 F HN -0.145 nan 8.300 nan 0.000 0.513 214 I N 1.111 121.749 120.570 0.115 0.000 2.683 214 I HA -0.008 4.187 4.170 0.041 0.000 0.286 214 I C 1.507 177.660 176.117 0.060 0.000 1.175 214 I CA 0.359 61.722 61.300 0.105 0.000 1.429 214 I CB 0.212 38.274 38.000 0.103 0.000 1.371 214 I HN 0.339 nan 8.210 nan 0.000 0.569 215 G N 6.847 115.621 108.800 -0.044 0.000 3.530 215 G HA2 0.222 4.206 3.960 0.041 0.000 0.269 215 G HA3 0.222 4.206 3.960 0.041 0.000 0.269 215 G C -0.370 174.156 174.900 -0.623 0.000 1.314 215 G CA 0.054 45.000 45.100 -0.257 0.000 1.441 215 G HN 0.508 nan 8.290 nan 0.000 0.595 216 Y N -1.053 119.277 120.300 0.050 0.000 2.544 216 Y HA 0.398 4.972 4.550 0.040 0.000 0.342 216 Y C -2.306 173.632 175.900 0.063 0.000 1.062 216 Y CA -2.597 55.537 58.100 0.057 0.000 1.023 216 Y CB 1.987 40.479 38.460 0.053 0.000 1.308 216 Y HN -0.059 nan 8.280 nan 0.000 0.457 217 P HA 0.242 nan 4.420 nan 0.000 0.267 217 P C -0.688 176.710 177.300 0.162 0.000 1.205 217 P CA 0.342 63.530 63.100 0.146 0.000 0.765 217 P CB 0.570 32.342 31.700 0.120 0.000 0.828 218 I N 2.689 123.326 120.570 0.112 0.000 2.328 218 I HA 0.189 4.384 4.170 0.041 0.000 0.287 218 I C 0.166 176.340 176.117 0.094 0.000 1.012 218 I CA -0.228 61.134 61.300 0.102 0.000 1.195 218 I CB 1.126 39.169 38.000 0.070 0.000 1.350 218 I HN 0.141 nan 8.210 nan 0.000 0.464 219 T N 7.144 121.776 114.554 0.130 0.000 2.743 219 T HA 0.313 4.688 4.350 0.041 0.000 0.292 219 T C -0.277 174.568 174.700 0.243 0.000 0.972 219 T CA -0.364 61.832 62.100 0.161 0.000 0.967 219 T CB 1.174 70.156 68.868 0.190 0.000 0.926 219 T HN 0.224 nan 8.240 nan 0.000 0.459 220 L N 5.768 127.098 121.223 0.178 0.000 2.312 220 L HA 0.459 4.824 4.340 0.041 0.000 0.287 220 L C -0.835 176.195 176.870 0.268 0.000 1.091 220 L CA -0.455 54.499 54.840 0.189 0.000 0.846 220 L CB -0.840 41.280 42.059 0.101 0.000 1.219 220 L HN 0.393 nan 8.230 nan 0.000 0.439 221 F N 4.295 124.251 119.950 0.009 0.000 2.496 221 F HA 0.363 4.914 4.527 0.040 0.000 0.344 221 F C 0.714 176.520 175.800 0.010 0.000 1.155 221 F CA -0.254 57.750 58.000 0.007 0.000 1.302 221 F CB 0.696 39.702 39.000 0.010 0.000 1.159 221 F HN 0.374 nan 8.300 nan 0.000 0.595 222 V N -0.966 119.043 119.914 0.159 0.000 2.994 222 V HA 0.560 4.704 4.120 0.041 0.000 0.318 222 V C -0.339 175.811 176.094 0.094 0.000 1.085 222 V CA -1.159 61.200 62.300 0.097 0.000 0.998 222 V CB 1.689 33.536 31.823 0.039 0.000 1.063 222 V HN 0.665 nan 8.190 nan 0.000 0.447 223 E N 1.214 121.456 120.200 0.069 0.000 2.266 223 E HA 0.719 5.094 4.350 0.041 0.000 0.277 223 E C -0.046 176.578 176.600 0.041 0.000 1.018 223 E CA -0.037 56.400 56.400 0.061 0.000 0.840 223 E CB 1.701 31.433 29.700 0.053 0.000 1.082 223 E HN 1.013 nan 8.360 nan 0.000 0.395 224 K N 0.000 120.424 120.400 0.040 0.000 2.780 224 K HA 0.000 4.345 4.320 0.041 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