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 3hz5_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 YPITLFVE 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 0.000 176.615 176.600 0.025 0.000 1.382 16 E CA 0.000 56.410 56.400 0.017 0.000 0.976 16 E CB 0.000 29.713 29.700 0.021 0.000 0.812 17 V N 4.053 123.965 119.914 -0.002 0.000 2.370 17 V HA 0.363 4.507 4.120 0.039 0.000 0.283 17 V C -0.029 176.026 176.094 -0.065 0.000 1.023 17 V CA -0.570 61.727 62.300 -0.006 0.000 0.857 17 V CB 1.513 33.326 31.823 -0.017 0.000 0.985 17 V HN 0.536 nan 8.190 nan 0.000 0.443 18 E N 2.452 122.613 120.200 -0.065 0.000 2.216 18 E HA 0.513 4.886 4.350 0.039 0.000 0.279 18 E C -0.647 175.692 176.600 -0.435 0.000 0.997 18 E CA -0.452 55.786 56.400 -0.270 0.000 0.817 18 E CB 1.669 31.222 29.700 -0.245 0.000 1.096 18 E HN 0.639 nan 8.360 nan 0.000 0.393 19 T N 3.003 117.168 114.554 -0.648 0.000 2.797 19 T HA 0.491 4.864 4.350 0.039 0.000 0.279 19 T C -0.842 173.291 174.700 -0.944 0.000 0.991 19 T CA -0.531 61.210 62.100 -0.599 0.000 0.979 19 T CB 0.318 68.970 68.868 -0.360 0.000 0.943 19 T HN 0.207 nan 8.240 nan 0.000 0.444 20 F N 1.152 120.665 119.950 -0.729 0.000 2.546 20 F HA 0.689 5.240 4.527 0.040 0.000 0.320 20 F C 0.413 175.762 175.800 -0.752 0.000 1.076 20 F CA -1.260 56.241 58.000 -0.831 0.000 0.928 20 F CB 1.437 39.603 39.000 -1.390 0.000 1.189 20 F HN 0.612 nan 8.300 nan 0.000 0.465 21 A N 2.396 125.086 122.820 -0.217 0.000 2.331 21 A HA 0.622 4.965 4.320 0.039 0.000 0.283 21 A C -0.840 176.774 177.584 0.050 0.000 1.142 21 A CA -0.377 51.609 52.037 -0.086 0.000 0.812 21 A CB -0.037 18.960 19.000 -0.004 0.000 1.074 21 A HN 0.549 nan 8.150 nan 0.000 0.497 22 F N 0.969 121.059 119.950 0.234 0.000 2.506 22 F HA 0.154 4.705 4.527 0.041 0.000 0.351 22 F C 1.416 177.306 175.800 0.151 0.000 1.136 22 F CA 0.707 58.880 58.000 0.288 0.000 1.298 22 F CB 0.604 39.735 39.000 0.218 0.000 1.145 22 F HN 0.629 nan 8.300 nan 0.000 0.593 23 Q N 1.307 121.310 119.800 0.338 0.000 2.428 23 Q HA 0.165 4.529 4.340 0.039 0.000 0.276 23 Q C 1.146 177.231 176.000 0.142 0.000 1.059 23 Q CA 0.208 56.123 55.803 0.187 0.000 0.923 23 Q CB 0.437 29.259 28.738 0.141 0.000 1.283 23 Q HN 0.830 nan 8.270 nan 0.000 0.447 24 A N 2.283 125.154 122.820 0.084 0.000 1.940 24 A HA -0.259 4.085 4.320 0.039 0.000 0.219 24 A C 1.687 179.276 177.584 0.007 0.000 1.176 24 A CA 1.918 53.983 52.037 0.046 0.000 0.631 24 A CB -0.311 18.706 19.000 0.028 0.000 0.814 24 A HN 0.832 nan 8.150 nan 0.000 0.446 25 E N -0.067 120.135 120.200 0.003 0.000 2.072 25 E HA -0.086 4.287 4.350 0.039 0.000 0.191 25 E C 1.796 178.344 176.600 -0.088 0.000 0.985 25 E CA 1.245 57.626 56.400 -0.032 0.000 0.801 25 E CB -0.298 29.393 29.700 -0.014 0.000 0.750 25 E HN 0.715 nan 8.360 nan 0.000 0.452 26 I N 0.627 121.140 120.570 -0.096 0.000 2.252 26 I HA -0.229 3.964 4.170 0.039 0.000 0.245 26 I C 2.336 178.217 176.117 -0.392 0.000 1.102 26 I CA 0.883 62.019 61.300 -0.273 0.000 1.385 26 I CB -0.323 37.552 38.000 -0.209 0.000 1.064 26 I HN 0.097 nan 8.210 nan 0.000 0.414 27 A N 0.186 122.877 122.820 -0.216 0.000 1.908 27 A HA -0.311 4.033 4.320 0.039 0.000 0.218 27 A C 2.323 179.801 177.584 -0.178 0.000 1.181 27 A CA 2.024 53.945 52.037 -0.193 0.000 0.627 27 A CB -0.745 18.256 19.000 0.001 0.000 0.818 27 A HN 0.508 nan 8.150 nan 0.000 0.445 28 Q N -1.001 118.722 119.800 -0.129 0.000 2.084 28 Q HA -0.167 4.197 4.340 0.039 0.000 0.202 28 Q C 2.032 177.949 176.000 -0.139 0.000 0.978 28 Q CA 1.607 57.344 55.803 -0.110 0.000 0.844 28 Q CB -0.246 28.443 28.738 -0.082 0.000 0.898 28 Q HN 0.593 nan 8.270 nan 0.000 0.426 29 L N 0.376 121.494 121.223 -0.174 0.000 2.012 29 L HA -0.206 4.157 4.340 0.039 0.000 0.210 29 L C 2.135 178.893 176.870 -0.186 0.000 1.073 29 L CA 1.899 56.642 54.840 -0.162 0.000 0.748 29 L CB -0.355 41.593 42.059 -0.186 0.000 0.891 29 L HN 0.315 nan 8.230 nan 0.000 0.431 30 M N -1.298 118.110 119.600 -0.320 0.000 2.159 30 M HA -0.196 4.307 4.480 0.039 0.000 0.263 30 M C 2.265 178.455 176.300 -0.183 0.000 1.063 30 M CA 1.863 56.971 55.300 -0.319 0.000 1.110 30 M CB -0.471 31.804 32.600 -0.540 0.000 1.374 30 M HN 0.259 nan 8.290 nan 0.000 0.411 31 S N 1.009 116.617 115.700 -0.153 0.000 2.368 31 S HA -0.105 4.389 4.470 0.039 0.000 0.225 31 S C 1.825 176.393 174.600 -0.053 0.000 1.030 31 S CA 1.088 59.236 58.200 -0.085 0.000 0.999 31 S CB -0.404 62.753 63.200 -0.071 0.000 0.844 31 S HN 0.442 nan 8.310 nan 0.000 0.459 32 L N 1.355 122.538 121.223 -0.066 0.000 2.012 32 L HA -0.101 4.262 4.340 0.039 0.000 0.210 32 L C 2.034 178.892 176.870 -0.020 0.000 1.073 32 L CA 1.498 56.306 54.840 -0.052 0.000 0.748 32 L CB -0.302 41.704 42.059 -0.089 0.000 0.891 32 L HN 0.285 nan 8.230 nan 0.000 0.431 33 I N -0.195 120.372 120.570 -0.004 0.000 2.208 33 I HA -0.349 3.844 4.170 0.039 0.000 0.245 33 I C 2.361 178.513 176.117 0.058 0.000 1.097 33 I CA 1.584 62.910 61.300 0.043 0.000 1.363 33 I CB -0.244 37.809 38.000 0.089 0.000 1.051 33 I HN 0.281 nan 8.210 nan 0.000 0.413 34 I N 0.561 121.158 120.570 0.045 0.000 2.394 34 I HA -0.263 3.930 4.170 0.039 0.000 0.251 34 I C 1.732 177.881 176.117 0.054 0.000 1.136 34 I CA 1.708 63.042 61.300 0.058 0.000 1.425 34 I CB -0.390 37.633 38.000 0.039 0.000 1.079 34 I HN 0.323 nan 8.210 nan 0.000 0.425 35 N N -0.947 117.777 118.700 0.040 0.000 2.415 35 N HA 0.020 4.783 4.740 0.039 0.000 0.174 35 N C 0.295 175.853 175.510 0.079 0.000 1.048 35 N CA 0.082 53.162 53.050 0.051 0.000 0.895 35 N CB 0.365 38.868 38.487 0.026 0.000 1.036 35 N HN 0.116 nan 8.380 nan 0.000 0.449 36 T N 1.108 115.705 114.554 0.072 0.000 2.901 36 T HA 0.035 4.409 4.350 0.039 0.000 0.301 36 T C -0.404 174.405 174.700 0.181 0.000 1.012 36 T CA -0.187 61.977 62.100 0.106 0.000 1.135 36 T CB 0.431 69.330 68.868 0.052 0.000 0.936 36 T HN 0.020 nan 8.240 nan 0.000 0.539 37 F N 4.799 124.802 119.950 0.089 0.000 2.472 37 F HA 0.404 4.955 4.527 0.040 0.000 0.364 37 F C -0.578 175.340 175.800 0.196 0.000 1.090 37 F CA -0.645 57.420 58.000 0.109 0.000 1.188 37 F CB 0.043 39.084 39.000 0.069 0.000 1.105 37 F HN 0.551 nan 8.300 nan 0.000 0.536 38 Y N 4.696 124.661 120.300 -0.558 0.000 2.264 38 Y HA 0.200 4.769 4.550 0.031 0.000 0.321 38 Y C -0.057 175.606 175.900 -0.395 0.000 1.199 38 Y CA -0.697 57.197 58.100 -0.344 0.000 1.175 38 Y CB 0.987 39.381 38.460 -0.110 0.000 1.213 38 Y HN 0.508 nan 8.280 nan 0.000 0.414 39 S N 2.889 118.085 115.700 -0.841 0.000 2.461 39 S HA -0.095 4.398 4.470 0.039 0.000 0.228 39 S C 0.869 175.192 174.600 -0.461 0.000 1.005 39 S CA 0.790 58.648 58.200 -0.570 0.000 0.942 39 S CB -0.156 62.815 63.200 -0.382 0.000 0.776 39 S HN 0.632 nan 8.310 nan 0.000 0.514 40 N N 1.989 120.209 118.700 -0.800 0.000 3.243 40 N HA 0.117 4.881 4.740 0.039 0.000 0.310 40 N C 0.677 176.142 175.510 -0.076 0.000 1.313 40 N CA 0.014 52.828 53.050 -0.393 0.000 1.204 40 N CB -0.160 38.106 38.487 -0.368 0.000 1.483 40 N HN 0.213 nan 8.380 nan 0.000 0.553 41 K N -0.009 120.406 120.400 0.025 0.000 2.283 41 K HA -0.146 4.198 4.320 0.039 0.000 0.202 41 K C 1.415 178.134 176.600 0.198 0.000 1.048 41 K CA 0.977 57.358 56.287 0.157 0.000 0.948 41 K CB 0.140 32.713 32.500 0.121 0.000 0.742 41 K HN 0.612 nan 8.250 nan 0.000 0.458 42 E N 1.648 121.963 120.200 0.193 0.000 2.331 42 E HA -0.214 4.159 4.350 0.039 0.000 0.199 42 E C 1.694 178.208 176.600 -0.143 0.000 1.008 42 E CA 1.197 57.666 56.400 0.116 0.000 0.843 42 E CB -0.676 29.166 29.700 0.238 0.000 0.761 42 E HN 0.462 nan 8.360 nan 0.000 0.507 43 I N -0.067 120.453 120.570 -0.084 0.000 2.700 43 I HA -0.123 4.070 4.170 0.039 0.000 0.261 43 I C 2.266 178.239 176.117 -0.240 0.000 1.219 43 I CA 0.772 61.924 61.300 -0.246 0.000 1.463 43 I CB -1.000 36.932 38.000 -0.113 0.000 1.092 43 I HN 0.171 nan 8.210 nan 0.000 0.452 44 F N 0.869 120.708 119.950 -0.184 0.000 2.161 44 F HA -0.152 4.400 4.527 0.042 0.000 0.300 44 F C 1.949 177.635 175.800 -0.191 0.000 1.089 44 F CA 1.417 59.297 58.000 -0.199 0.000 1.282 44 F CB -1.067 37.780 39.000 -0.254 0.000 1.010 44 F HN 0.178 nan 8.300 nan 0.000 0.485 45 L N 1.198 121.474 121.223 -1.577 0.000 2.109 45 L HA -0.004 4.359 4.340 0.039 0.000 0.207 45 L C 2.769 179.355 176.870 -0.474 0.000 1.086 45 L CA 1.623 55.781 54.840 -1.137 0.000 0.760 45 L CB -0.967 40.411 42.059 -1.135 0.000 0.910 45 L HN 0.304 nan 8.230 nan 0.000 0.437 46 R N -0.657 119.604 120.500 -0.398 0.000 2.105 46 R HA -0.171 4.193 4.340 0.039 0.000 0.239 46 R C 1.946 178.148 176.300 -0.163 0.000 1.135 46 R CA 1.590 57.556 56.100 -0.224 0.000 0.967 46 R CB -0.109 30.032 30.300 -0.265 0.000 0.861 46 R HN 0.394 nan 8.270 nan 0.000 0.442 47 E N 0.736 120.831 120.200 -0.174 0.000 2.072 47 E HA -0.149 4.224 4.350 0.039 0.000 0.191 47 E C 2.146 178.704 176.600 -0.069 0.000 0.985 47 E CA 0.973 57.313 56.400 -0.101 0.000 0.801 47 E CB -0.179 29.473 29.700 -0.081 0.000 0.750 47 E HN 0.428 nan 8.360 nan 0.000 0.452 48 L N 0.370 121.545 121.223 -0.081 0.000 2.093 48 L HA -0.080 4.284 4.340 0.039 0.000 0.208 48 L C 2.542 179.384 176.870 -0.048 0.000 1.085 48 L CA 0.746 55.564 54.840 -0.037 0.000 0.755 48 L CB -0.345 41.701 42.059 -0.021 0.000 0.904 48 L HN 0.066 nan 8.230 nan 0.000 0.435 49 I N -0.820 119.707 120.570 -0.073 0.000 2.315 49 I HA -0.239 3.955 4.170 0.039 0.000 0.248 49 I C 2.603 178.706 176.117 -0.023 0.000 1.117 49 I CA 0.934 62.207 61.300 -0.045 0.000 1.404 49 I CB -0.148 37.823 38.000 -0.048 0.000 1.071 49 I HN 0.153 nan 8.210 nan 0.000 0.419 50 S N 0.876 116.558 115.700 -0.029 0.000 2.382 50 S HA -0.159 4.335 4.470 0.039 0.000 0.228 50 S C 1.742 176.329 174.600 -0.021 0.000 1.027 50 S CA 1.302 59.494 58.200 -0.013 0.000 0.991 50 S CB -0.345 62.842 63.200 -0.023 0.000 0.823 50 S HN 0.440 nan 8.310 nan 0.000 0.469 51 N N 1.476 120.156 118.700 -0.034 0.000 2.120 51 N HA -0.010 4.753 4.740 0.039 0.000 0.188 51 N C 1.873 177.346 175.510 -0.062 0.000 1.024 51 N CA 1.129 54.151 53.050 -0.047 0.000 0.852 51 N CB -0.660 37.803 38.487 -0.040 0.000 1.003 51 N HN 0.234 nan 8.380 nan 0.000 0.424 52 S N 0.103 115.766 115.700 -0.061 0.000 2.356 52 S HA -0.130 4.363 4.470 0.039 0.000 0.223 52 S C 2.091 176.615 174.600 -0.127 0.000 1.032 52 S CA 1.230 59.373 58.200 -0.094 0.000 1.005 52 S CB -0.463 62.690 63.200 -0.079 0.000 0.867 52 S HN 0.405 nan 8.310 nan 0.000 0.449 53 S N 1.356 117.021 115.700 -0.059 0.000 2.370 53 S HA -0.192 4.301 4.470 0.039 0.000 0.226 53 S C 1.489 176.088 174.600 -0.001 0.000 1.033 53 S CA 1.630 59.834 58.200 0.006 0.000 1.011 53 S CB -0.615 62.673 63.200 0.146 0.000 0.852 53 S HN 0.401 nan 8.310 nan 0.000 0.457 54 D N 1.242 121.634 120.400 -0.013 0.000 2.117 54 D HA 0.002 4.666 4.640 0.039 0.000 0.197 54 D C 2.212 178.483 176.300 -0.048 0.000 0.987 54 D CA 1.332 55.321 54.000 -0.018 0.000 0.829 54 D CB -0.677 40.103 40.800 -0.034 0.000 0.961 54 D HN 0.501 nan 8.370 nan 0.000 0.460 55 A N 0.363 123.131 122.820 -0.087 0.000 1.930 55 A HA -0.087 4.256 4.320 0.039 0.000 0.217 55 A C 2.354 179.857 177.584 -0.136 0.000 1.175 55 A CA 0.818 52.795 52.037 -0.101 0.000 0.627 55 A CB -0.673 18.258 19.000 -0.114 0.000 0.815 55 A HN 0.194 nan 8.150 nan 0.000 0.443 56 L N -0.533 120.547 121.223 -0.239 0.000 2.056 56 L HA -0.164 4.200 4.340 0.039 0.000 0.207 56 L C 2.066 178.860 176.870 -0.126 0.000 1.078 56 L CA 1.289 55.908 54.840 -0.367 0.000 0.749 56 L CB -0.597 40.868 42.059 -0.990 0.000 0.901 56 L HN 0.261 nan 8.230 nan 0.000 0.433 57 D N 0.151 120.562 120.400 0.017 0.000 2.123 57 D HA -0.233 4.431 4.640 0.039 0.000 0.196 57 D C 2.096 178.455 176.300 0.099 0.000 0.992 57 D CA 1.280 55.368 54.000 0.148 0.000 0.833 57 D CB -0.037 40.836 40.800 0.121 0.000 0.954 57 D HN 0.231 nan 8.370 nan 0.000 0.455 58 K N 0.020 120.442 120.400 0.037 0.000 2.025 58 K HA -0.117 4.227 4.320 0.039 0.000 0.207 58 K C 2.129 178.777 176.600 0.080 0.000 1.049 58 K CA 0.627 56.947 56.287 0.055 0.000 0.933 58 K CB -0.178 32.329 32.500 0.013 0.000 0.714 58 K HN -0.003 nan 8.250 nan 0.000 0.438 59 I N 1.366 121.943 120.570 0.011 0.000 2.315 59 I HA -0.191 4.003 4.170 0.039 0.000 0.248 59 I C 2.340 178.470 176.117 0.021 0.000 1.117 59 I CA 1.196 62.489 61.300 -0.012 0.000 1.404 59 I CB -0.222 37.732 38.000 -0.077 0.000 1.071 59 I HN 0.136 nan 8.210 nan 0.000 0.419 60 R N -0.775 119.757 120.500 0.055 0.000 2.070 60 R HA -0.274 4.090 4.340 0.039 0.000 0.233 60 R C 2.509 178.862 176.300 0.089 0.000 1.137 60 R CA 2.141 58.289 56.100 0.080 0.000 0.945 60 R CB -0.788 29.599 30.300 0.145 0.000 0.845 60 R HN 0.464 nan 8.270 nan 0.000 0.430 61 Y N 1.652 121.963 120.300 0.017 0.000 2.097 61 Y HA -0.235 4.339 4.550 0.040 0.000 0.282 61 Y C 1.882 177.783 175.900 0.001 0.000 1.152 61 Y CA 2.230 60.336 58.100 0.010 0.000 1.136 61 Y CB -0.154 38.312 38.460 0.010 0.000 0.975 61 Y HN 0.211 nan 8.280 nan 0.000 0.498 62 E N -0.538 119.687 120.200 0.042 0.000 2.204 62 E HA -0.186 4.188 4.350 0.039 0.000 0.195 62 E C 2.198 178.728 176.600 -0.116 0.000 0.990 62 E CA 1.369 57.736 56.400 -0.055 0.000 0.821 62 E CB -0.229 29.496 29.700 0.042 0.000 0.750 62 E HN 0.618 nan 8.360 nan 0.000 0.477 63 S N 0.339 115.988 115.700 -0.085 0.000 2.522 63 S HA 0.017 4.510 4.470 0.039 0.000 0.227 63 S C 1.959 176.503 174.600 -0.092 0.000 0.986 63 S CA 0.119 58.276 58.200 -0.072 0.000 0.929 63 S CB -0.208 62.966 63.200 -0.043 0.000 0.769 63 S HN 0.161 nan 8.310 nan 0.000 0.529 64 L N 1.906 123.043 121.223 -0.144 0.000 2.083 64 L HA -0.068 4.295 4.340 0.039 0.000 0.209 64 L C 2.921 179.704 176.870 -0.145 0.000 1.083 64 L CA 1.678 56.428 54.840 -0.149 0.000 0.752 64 L CB -1.046 40.883 42.059 -0.216 0.000 0.899 64 L HN 0.600 nan 8.230 nan 0.000 0.433 65 T N -5.381 109.067 114.554 -0.176 0.000 3.037 65 T HA 0.009 4.383 4.350 0.039 0.000 0.251 65 T C 0.472 175.125 174.700 -0.080 0.000 1.079 65 T CA -0.024 62.002 62.100 -0.125 0.000 1.067 65 T CB 0.210 68.994 68.868 -0.139 0.000 0.948 65 T HN 0.039 nan 8.240 nan 0.000 0.496 66 D N 1.785 122.139 120.400 -0.075 0.000 2.364 66 D HA 0.311 4.975 4.640 0.039 0.000 0.251 66 D C -2.191 174.082 176.300 -0.046 0.000 1.282 66 D CA -2.387 51.584 54.000 -0.049 0.000 0.927 66 D CB 1.862 42.640 40.800 -0.037 0.000 1.267 66 D HN -0.086 nan 8.370 nan 0.000 0.531 67 P HA -0.132 nan 4.420 nan 0.000 0.222 67 P C 1.300 178.583 177.300 -0.029 0.000 1.147 67 P CA 0.743 63.822 63.100 -0.034 0.000 0.790 67 P CB 0.088 31.771 31.700 -0.028 0.000 0.780 68 S N -0.224 115.461 115.700 -0.026 0.000 2.474 68 S HA -0.087 4.406 4.470 0.039 0.000 0.235 68 S C 1.780 176.363 174.600 -0.029 0.000 0.997 68 S CA 0.685 58.872 58.200 -0.023 0.000 0.949 68 S CB -0.897 62.293 63.200 -0.017 0.000 0.766 68 S HN 0.153 nan 8.310 nan 0.000 0.517 69 K N 0.662 121.040 120.400 -0.036 0.000 2.360 69 K HA 0.131 4.474 4.320 0.039 0.000 0.201 69 K C 1.280 177.846 176.600 -0.056 0.000 1.046 69 K CA 0.885 57.141 56.287 -0.051 0.000 0.945 69 K CB -0.305 32.161 32.500 -0.056 0.000 0.750 69 K HN 0.453 nan 8.250 nan 0.000 0.464 70 L N 0.504 121.702 121.223 -0.042 0.000 2.607 70 L HA -0.003 4.361 4.340 0.039 0.000 0.228 70 L C 0.722 177.575 176.870 -0.029 0.000 1.123 70 L CA -0.056 54.761 54.840 -0.038 0.000 0.890 70 L CB 0.057 42.099 42.059 -0.027 0.000 1.103 70 L HN 0.046 nan 8.230 nan 0.000 0.468 71 D N 0.142 120.526 120.400 -0.027 0.000 2.263 71 D HA -0.142 4.522 4.640 0.039 0.000 0.208 71 D C 2.068 178.356 176.300 -0.020 0.000 0.971 71 D CA 1.423 55.412 54.000 -0.019 0.000 0.867 71 D CB 0.104 40.895 40.800 -0.016 0.000 0.929 71 D HN 0.317 nan 8.370 nan 0.000 0.492 72 S N -0.742 114.940 115.700 -0.030 0.000 2.650 72 S HA 0.380 4.873 4.470 0.039 0.000 0.219 72 S C 0.986 175.567 174.600 -0.031 0.000 0.960 72 S CA 0.092 58.273 58.200 -0.031 0.000 0.925 72 S CB 0.478 63.651 63.200 -0.045 0.000 0.775 72 S HN 0.266 nan 8.310 nan 0.000 0.525 73 G N 0.631 109.415 108.800 -0.027 0.000 2.380 73 G HA2 0.119 4.103 3.960 0.039 0.000 0.250 73 G HA3 0.119 4.103 3.960 0.039 0.000 0.250 73 G C -0.181 174.705 174.900 -0.023 0.000 1.578 73 G CA -0.814 44.274 45.100 -0.020 0.000 0.974 73 G HN 0.027 nan 8.290 nan 0.000 0.680 74 K N 0.121 120.521 120.400 -0.001 0.000 2.262 74 K HA 0.061 4.405 4.320 0.039 0.000 0.200 74 K C 1.047 177.657 176.600 0.016 0.000 1.049 74 K CA 0.228 56.518 56.287 0.005 0.000 0.979 74 K CB 0.431 32.940 32.500 0.016 0.000 0.773 74 K HN 0.621 nan 8.250 nan 0.000 0.474 75 E N 1.533 121.754 120.200 0.035 0.000 2.360 75 E HA 0.083 4.457 4.350 0.039 0.000 0.269 75 E C -0.982 175.599 176.600 -0.032 0.000 1.022 75 E CA -0.018 56.433 56.400 0.085 0.000 0.887 75 E CB 0.521 30.361 29.700 0.233 0.000 0.990 75 E HN 0.069 nan 8.360 nan 0.000 0.426 76 L N 7.030 128.273 121.223 0.032 0.000 2.345 76 L HA 0.446 4.810 4.340 0.039 0.000 0.274 76 L C -0.145 176.754 176.870 0.049 0.000 0.999 76 L CA -0.610 54.188 54.840 -0.069 0.000 0.849 76 L CB 0.717 42.810 42.059 0.056 0.000 1.220 76 L HN 0.600 nan 8.230 nan 0.000 0.422 77 H N 2.684 121.743 119.070 -0.019 0.000 2.948 77 H HA 0.622 5.201 4.556 0.039 0.000 0.315 77 H C -1.611 173.706 175.328 -0.018 0.000 1.360 77 H CA -1.020 55.052 56.048 0.040 0.000 1.125 77 H CB 2.248 32.054 29.762 0.073 0.000 1.844 77 H HN 0.330 nan 8.280 nan 0.000 0.529 78 I N 1.916 122.646 120.570 0.267 0.000 2.499 78 I HA 0.222 4.416 4.170 0.039 0.000 0.288 78 I C -0.986 175.228 176.117 0.160 0.000 1.048 78 I CA -0.775 60.613 61.300 0.147 0.000 1.062 78 I CB 1.893 39.937 38.000 0.075 0.000 1.238 78 I HN 0.390 nan 8.210 nan 0.000 0.426 79 N N 7.093 125.850 118.700 0.095 0.000 2.362 79 N HA 0.599 5.362 4.740 0.039 0.000 0.298 79 N C -1.084 174.351 175.510 -0.125 0.000 1.048 79 N CA -0.477 52.558 53.050 -0.024 0.000 0.858 79 N CB 2.488 40.867 38.487 -0.179 0.000 1.218 79 N HN 0.420 nan 8.380 nan 0.000 0.488 80 L N 2.746 123.908 121.223 -0.101 0.000 2.287 80 L HA 0.588 4.952 4.340 0.039 0.000 0.287 80 L C -0.231 176.542 176.870 -0.162 0.000 1.022 80 L CA -0.487 54.298 54.840 -0.093 0.000 0.814 80 L CB 1.031 43.089 42.059 -0.002 0.000 1.217 80 L HN 0.336 nan 8.230 nan 0.000 0.420 81 I N 5.374 125.823 120.570 -0.203 0.000 2.448 81 I HA 0.338 4.532 4.170 0.039 0.000 0.281 81 I C -2.374 173.707 176.117 -0.061 0.000 1.027 81 I CA -1.782 59.391 61.300 -0.212 0.000 1.111 81 I CB 2.016 39.779 38.000 -0.395 0.000 1.236 81 I HN 0.326 nan 8.210 nan 0.000 0.452 82 P HA 0.226 nan 4.420 nan 0.000 0.288 82 P C -1.100 176.221 177.300 0.036 0.000 1.267 82 P CA -0.522 62.598 63.100 0.034 0.000 0.815 82 P CB 1.365 33.102 31.700 0.061 0.000 0.989 83 N N 2.589 121.302 118.700 0.023 0.000 2.577 83 N HA 0.113 4.876 4.740 0.039 0.000 0.275 83 N C 0.541 176.067 175.510 0.026 0.000 1.091 83 N CA -0.321 52.745 53.050 0.027 0.000 0.843 83 N CB 1.169 39.667 38.487 0.018 0.000 1.295 83 N HN 0.179 nan 8.380 nan 0.000 0.530 84 K N 1.640 122.058 120.400 0.031 0.000 2.148 84 K HA -0.119 4.225 4.320 0.039 0.000 0.204 84 K C 1.100 177.717 176.600 0.028 0.000 1.050 84 K CA 1.463 57.767 56.287 0.028 0.000 0.942 84 K CB 0.383 32.898 32.500 0.026 0.000 0.724 84 K HN 0.463 nan 8.250 nan 0.000 0.446 85 Q N 0.737 120.555 119.800 0.030 0.000 2.079 85 Q HA -0.130 4.234 4.340 0.039 0.000 0.200 85 Q C 1.286 177.308 176.000 0.036 0.000 0.974 85 Q CA 1.439 57.260 55.803 0.031 0.000 0.840 85 Q CB 0.065 28.822 28.738 0.030 0.000 0.898 85 Q HN 0.225 nan 8.270 nan 0.000 0.430 86 D N -0.495 119.928 120.400 0.038 0.000 2.348 86 D HA 0.009 4.673 4.640 0.039 0.000 0.211 86 D C -0.097 176.236 176.300 0.055 0.000 0.998 86 D CA 0.131 54.162 54.000 0.051 0.000 0.873 86 D CB 0.106 40.934 40.800 0.046 0.000 0.925 86 D HN 0.116 nan 8.370 nan 0.000 0.524 87 R N 0.958 121.480 120.500 0.037 0.000 3.264 87 R HA -0.167 4.197 4.340 0.039 0.000 0.251 87 R C -0.918 175.387 176.300 0.008 0.000 0.971 87 R CA 0.906 57.025 56.100 0.032 0.000 0.658 87 R CB -2.123 28.203 30.300 0.044 0.000 1.095 87 R HN 0.323 nan 8.270 nan 0.000 0.443 88 T N -1.888 112.651 114.554 -0.025 0.000 2.907 88 T HA 0.641 5.015 4.350 0.039 0.000 0.292 88 T C -0.482 174.182 174.700 -0.061 0.000 1.043 88 T CA -1.148 60.892 62.100 -0.101 0.000 1.003 88 T CB 2.289 71.043 68.868 -0.189 0.000 1.084 88 T HN 0.163 nan 8.240 nan 0.000 0.483 89 L N 1.870 123.050 121.223 -0.071 0.000 2.325 89 L HA 0.680 5.044 4.340 0.039 0.000 0.281 89 L C -0.572 176.264 176.870 -0.056 0.000 1.004 89 L CA -0.073 54.754 54.840 -0.022 0.000 0.823 89 L CB 1.834 43.927 42.059 0.057 0.000 1.236 89 L HN 0.936 nan 8.230 nan 0.000 0.415 90 T N 6.346 120.859 114.554 -0.068 0.000 2.779 90 T HA 0.587 4.961 4.350 0.039 0.000 0.280 90 T C -0.327 174.326 174.700 -0.077 0.000 0.987 90 T CA -0.057 61.994 62.100 -0.083 0.000 0.966 90 T CB 0.716 69.521 68.868 -0.105 0.000 0.933 90 T HN 0.335 nan 8.240 nan 0.000 0.442 91 I N 3.933 124.474 120.570 -0.048 0.000 2.307 91 I HA 0.336 4.530 4.170 0.039 0.000 0.289 91 I C -0.151 175.935 176.117 -0.052 0.000 1.021 91 I CA -0.402 60.871 61.300 -0.045 0.000 1.224 91 I CB 1.096 39.084 38.000 -0.019 0.000 1.376 91 I HN 0.306 nan 8.210 nan 0.000 0.470 92 V N 5.772 125.646 119.914 -0.067 0.000 2.513 92 V HA 0.613 4.757 4.120 0.039 0.000 0.299 92 V C -0.556 175.516 176.094 -0.037 0.000 1.035 92 V CA -0.587 61.681 62.300 -0.054 0.000 0.889 92 V CB 1.843 33.627 31.823 -0.065 0.000 0.988 92 V HN 0.875 nan 8.190 nan 0.000 0.440 93 D N 0.996 121.355 120.400 -0.067 0.000 2.581 93 D HA 0.482 5.146 4.640 0.039 0.000 0.232 93 D C 0.062 176.253 176.300 -0.182 0.000 1.143 93 D CA -0.449 53.475 54.000 -0.126 0.000 0.881 93 D CB 1.976 42.689 40.800 -0.144 0.000 1.500 93 D HN 0.495 nan 8.370 nan 0.000 0.458 94 T N -1.405 112.966 114.554 -0.305 0.000 3.258 94 T HA 0.525 4.898 4.350 0.039 0.000 0.259 94 T C 0.922 175.479 174.700 -0.239 0.000 0.963 94 T CA -0.506 61.422 62.100 -0.286 0.000 0.919 94 T CB -0.283 68.335 68.868 -0.416 0.000 1.110 94 T HN 0.546 nan 8.240 nan 0.000 0.550 95 G N 0.952 109.623 108.800 -0.214 0.000 2.516 95 G HA2 0.428 4.412 3.960 0.039 0.000 0.276 95 G HA3 0.428 4.412 3.960 0.039 0.000 0.276 95 G C 0.831 175.644 174.900 -0.144 0.000 1.390 95 G CA -0.722 44.265 45.100 -0.189 0.000 1.050 95 G HN 0.407 nan 8.290 nan 0.000 0.519 96 I N -0.146 120.351 120.570 -0.120 0.000 2.567 96 I HA 0.151 4.344 4.170 0.039 0.000 0.257 96 I C 1.442 177.495 176.117 -0.107 0.000 1.184 96 I CA 1.726 62.948 61.300 -0.130 0.000 1.451 96 I CB -0.527 37.435 38.000 -0.064 0.000 1.089 96 I HN 1.018 nan 8.210 nan 0.000 0.441 97 G N 0.546 109.323 108.800 -0.039 0.000 2.828 97 G HA2 -0.261 3.723 3.960 0.039 0.000 0.463 97 G HA3 -0.261 3.723 3.960 0.039 0.000 0.463 97 G C -0.463 174.513 174.900 0.126 0.000 1.394 97 G CA -0.167 44.950 45.100 0.028 0.000 0.862 97 G HN 0.233 nan 8.290 nan 0.000 0.540 98 M N 1.006 120.662 119.600 0.093 0.000 2.395 98 M HA 0.501 5.005 4.480 0.039 0.000 0.307 98 M C 0.813 177.126 176.300 0.021 0.000 1.091 98 M CA -0.399 54.908 55.300 0.011 0.000 0.919 98 M CB 2.513 35.049 32.600 -0.107 0.000 1.662 98 M HN 1.048 nan 8.290 nan 0.000 0.440 99 T N -1.700 112.776 114.554 -0.129 0.000 2.816 99 T HA 0.286 4.660 4.350 0.039 0.000 0.282 99 T C 0.929 175.513 174.700 -0.194 0.000 0.993 99 T CA -0.677 61.346 62.100 -0.127 0.000 0.994 99 T CB 1.325 70.034 68.868 -0.265 0.000 1.025 99 T HN 0.799 nan 8.240 nan 0.000 0.529 100 K N 0.311 120.533 120.400 -0.297 0.000 2.103 100 K HA -0.120 4.223 4.320 0.039 0.000 0.207 100 K C 2.430 178.843 176.600 -0.311 0.000 1.048 100 K CA 1.323 57.264 56.287 -0.577 0.000 0.930 100 K CB -0.807 31.312 32.500 -0.636 0.000 0.716 100 K HN 0.741 nan 8.250 nan 0.000 0.444 101 A N 1.411 124.108 122.820 -0.205 0.000 1.933 101 A HA -0.187 4.157 4.320 0.039 0.000 0.218 101 A C 1.643 179.132 177.584 -0.159 0.000 1.175 101 A CA 1.837 53.782 52.037 -0.154 0.000 0.628 101 A CB -0.464 18.468 19.000 -0.113 0.000 0.814 101 A HN 0.345 nan 8.150 nan 0.000 0.444 102 D N 0.303 120.595 120.400 -0.179 0.000 2.103 102 D HA -0.163 4.500 4.640 0.039 0.000 0.190 102 D C 1.974 178.148 176.300 -0.210 0.000 0.997 102 D CA 1.414 55.304 54.000 -0.183 0.000 0.833 102 D CB -0.415 40.269 40.800 -0.194 0.000 0.961 102 D HN 0.455 nan 8.370 nan 0.000 0.447 103 L N 0.213 121.296 121.223 -0.233 0.000 2.046 103 L HA -0.130 4.233 4.340 0.039 0.000 0.208 103 L C 2.513 179.280 176.870 -0.171 0.000 1.077 103 L CA 0.845 55.550 54.840 -0.224 0.000 0.747 103 L CB -0.218 41.763 42.059 -0.131 0.000 0.896 103 L HN 0.036 nan 8.230 nan 0.000 0.432 104 I N -1.241 119.208 120.570 -0.202 0.000 2.731 104 I HA -0.100 4.094 4.170 0.039 0.000 0.260 104 I C 1.538 177.580 176.117 -0.124 0.000 1.138 104 I CA 1.026 62.168 61.300 -0.263 0.000 1.461 104 I CB 0.063 37.791 38.000 -0.453 0.000 1.128 104 I HN 0.266 nan 8.210 nan 0.000 0.438 105 N N -0.226 118.411 118.700 -0.104 0.000 2.782 105 N HA 0.070 4.833 4.740 0.039 0.000 0.244 105 N C 1.359 176.843 175.510 -0.044 0.000 1.029 105 N CA 0.211 53.232 53.050 -0.049 0.000 0.999 105 N CB 0.083 38.543 38.487 -0.046 0.000 1.634 105 N HN 0.100 nan 8.380 nan 0.000 0.478 106 N N 1.187 119.844 118.700 -0.071 0.000 2.084 106 N HA -0.052 4.712 4.740 0.039 0.000 0.190 106 N C 1.470 176.943 175.510 -0.062 0.000 1.030 106 N CA 0.914 53.925 53.050 -0.064 0.000 0.849 106 N CB -0.025 38.412 38.487 -0.083 0.000 1.012 106 N HN 0.084 nan 8.380 nan 0.000 0.423 107 L N 0.410 121.577 121.223 -0.093 0.000 2.056 107 L HA -0.056 4.308 4.340 0.039 0.000 0.207 107 L C 2.634 179.487 176.870 -0.029 0.000 1.078 107 L CA 1.147 55.928 54.840 -0.099 0.000 0.749 107 L CB -0.800 41.140 42.059 -0.197 0.000 0.901 107 L HN 0.306 nan 8.230 nan 0.000 0.433 108 G N -0.821 107.979 108.800 0.001 0.000 2.408 108 G HA2 -0.208 3.776 3.960 0.039 0.000 0.217 108 G HA3 -0.208 3.776 3.960 0.039 0.000 0.217 108 G C 1.575 176.512 174.900 0.063 0.000 1.150 108 G CA 1.185 46.333 45.100 0.079 0.000 0.776 108 G HN 0.276 nan 8.290 nan 0.000 0.542 109 T N 1.925 116.499 114.554 0.034 0.000 2.674 109 T HA -0.098 4.276 4.350 0.039 0.000 0.265 109 T C 2.376 177.090 174.700 0.024 0.000 1.039 109 T CA 1.097 63.214 62.100 0.028 0.000 1.150 109 T CB -0.101 68.774 68.868 0.013 0.000 0.864 109 T HN 0.112 nan 8.240 nan 0.000 0.427 110 I N 2.046 122.624 120.570 0.012 0.000 2.179 110 I HA -0.110 4.083 4.170 0.039 0.000 0.242 110 I C 2.990 179.128 176.117 0.034 0.000 1.088 110 I CA 1.200 62.508 61.300 0.014 0.000 1.357 110 I CB -1.867 36.130 38.000 -0.005 0.000 1.051 110 I HN 0.187 nan 8.210 nan 0.000 0.409 111 A N 0.729 123.577 122.820 0.047 0.000 2.032 111 A HA -0.268 4.076 4.320 0.039 0.000 0.221 111 A C 2.438 180.057 177.584 0.059 0.000 1.165 111 A CA 1.945 54.026 52.037 0.073 0.000 0.645 111 A CB -0.677 18.393 19.000 0.116 0.000 0.807 111 A HN 0.427 nan 8.150 nan 0.000 0.453 112 K N 0.245 120.676 120.400 0.050 0.000 2.009 112 K HA -0.195 4.149 4.320 0.039 0.000 0.210 112 K C 2.408 179.033 176.600 0.042 0.000 1.049 112 K CA 1.982 58.293 56.287 0.041 0.000 0.929 112 K CB -0.212 32.312 32.500 0.041 0.000 0.714 112 K HN 0.648 nan 8.250 nan 0.000 0.440 113 S N -0.728 115.001 115.700 0.048 0.000 2.406 113 S HA -0.041 4.453 4.470 0.039 0.000 0.228 113 S C 2.152 176.805 174.600 0.088 0.000 1.020 113 S CA 0.937 59.171 58.200 0.057 0.000 0.965 113 S CB -0.440 62.790 63.200 0.050 0.000 0.798 113 S HN 0.439 nan 8.310 nan 0.000 0.488 114 G N 1.275 110.136 108.800 0.103 0.000 2.422 114 G HA2 -0.118 3.866 3.960 0.039 0.000 0.218 114 G HA3 -0.118 3.866 3.960 0.039 0.000 0.218 114 G C 1.467 176.463 174.900 0.159 0.000 1.146 114 G CA 1.365 46.565 45.100 0.167 0.000 0.769 114 G HN 0.547 nan 8.290 nan 0.000 0.547 115 T N 0.358 114.970 114.554 0.096 0.000 2.708 115 T HA -0.109 4.265 4.350 0.039 0.000 0.266 115 T C 2.229 176.950 174.700 0.035 0.000 1.037 115 T CA 1.635 63.778 62.100 0.072 0.000 1.146 115 T CB -0.152 68.720 68.868 0.007 0.000 0.865 115 T HN 0.438 nan 8.240 nan 0.000 0.435 116 K N 1.083 121.497 120.400 0.024 0.000 2.002 116 K HA -0.053 4.291 4.320 0.039 0.000 0.209 116 K C 2.515 179.105 176.600 -0.017 0.000 1.048 116 K CA 1.343 57.627 56.287 -0.005 0.000 0.930 116 K CB -0.395 32.112 32.500 0.012 0.000 0.714 116 K HN 0.252 nan 8.250 nan 0.000 0.438 117 A N 0.805 123.650 122.820 0.041 0.000 1.908 117 A HA -0.181 4.163 4.320 0.039 0.000 0.218 117 A C 2.044 179.504 177.584 -0.206 0.000 1.181 117 A CA 1.508 53.584 52.037 0.064 0.000 0.627 117 A CB -0.908 18.271 19.000 0.298 0.000 0.818 117 A HN 0.550 nan 8.150 nan 0.000 0.445 118 F N 0.490 120.065 119.950 -0.626 0.000 2.102 118 F HA -0.203 4.345 4.527 0.034 0.000 0.298 118 F C 2.271 177.720 175.800 -0.585 0.000 1.105 118 F CA 1.833 59.138 58.000 -1.157 0.000 1.239 118 F CB -0.431 38.128 39.000 -0.734 0.000 0.991 118 F HN 0.107 nan 8.300 nan 0.000 0.474 119 M N 0.413 119.754 119.600 -0.431 0.000 2.082 119 M HA -0.250 4.254 4.480 0.039 0.000 0.258 119 M C 2.056 178.166 176.300 -0.317 0.000 1.069 119 M CA 1.840 56.896 55.300 -0.405 0.000 1.102 119 M CB -1.569 30.900 32.600 -0.219 0.000 1.336 119 M HN 0.295 nan 8.290 nan 0.000 0.404 120 E N 0.196 120.265 120.200 -0.218 0.000 2.072 120 E HA -0.097 4.277 4.350 0.039 0.000 0.191 120 E C 2.147 178.663 176.600 -0.139 0.000 0.985 120 E CA 1.195 57.513 56.400 -0.136 0.000 0.801 120 E CB -0.206 29.455 29.700 -0.065 0.000 0.750 120 E HN 0.533 nan 8.360 nan 0.000 0.452 121 A N 1.467 124.179 122.820 -0.181 0.000 1.908 121 A HA -0.179 4.165 4.320 0.039 0.000 0.218 121 A C 2.219 179.705 177.584 -0.162 0.000 1.181 121 A CA 1.119 53.091 52.037 -0.108 0.000 0.627 121 A CB -0.670 18.303 19.000 -0.046 0.000 0.818 121 A HN 0.120 nan 8.150 nan 0.000 0.445 122 L N -0.719 120.299 121.223 -0.342 0.000 1.994 122 L HA -0.239 4.125 4.340 0.039 0.000 0.208 122 L C 2.892 179.651 176.870 -0.184 0.000 1.071 122 L CA 1.397 56.043 54.840 -0.323 0.000 0.745 122 L CB -0.687 41.051 42.059 -0.534 0.000 0.892 122 L HN 0.412 nan 8.230 nan 0.000 0.431 123 Q N -0.044 119.653 119.800 -0.172 0.000 2.181 123 Q HA -0.170 4.193 4.340 0.039 0.000 0.205 123 Q C 2.123 178.083 176.000 -0.067 0.000 0.980 123 Q CA 1.659 57.398 55.803 -0.106 0.000 0.862 123 Q CB -0.386 28.294 28.738 -0.096 0.000 0.905 123 Q HN 0.549 nan 8.270 nan 0.000 0.429 124 A N -0.367 122.416 122.820 -0.061 0.000 2.238 124 A HA 0.366 4.710 4.320 0.039 0.000 0.208 124 A C 1.423 179.001 177.584 -0.010 0.000 1.177 124 A CA 0.940 52.962 52.037 -0.025 0.000 0.804 124 A CB -0.066 18.928 19.000 -0.009 0.000 0.823 124 A HN 0.439 nan 8.150 nan 0.000 0.482 125 G N -2.286 106.501 108.800 -0.022 0.000 2.184 125 G HA2 0.144 4.127 3.960 0.039 0.000 0.206 125 G HA3 0.144 4.127 3.960 0.039 0.000 0.206 125 G C 0.527 175.438 174.900 0.018 0.000 0.995 125 G CA 0.190 45.290 45.100 0.001 0.000 0.651 125 G HN 1.432 nan 8.290 nan 0.000 0.511 126 A N -0.260 122.569 122.820 0.014 0.000 2.346 126 A HA 0.550 4.894 4.320 0.039 0.000 0.255 126 A C 0.330 177.938 177.584 0.040 0.000 1.113 126 A CA 0.718 52.792 52.037 0.063 0.000 0.798 126 A CB 0.369 19.442 19.000 0.121 0.000 1.073 126 A HN 0.490 nan 8.150 nan 0.000 0.502 127 D N -0.850 119.611 120.400 0.101 0.000 2.342 127 D HA 0.361 5.024 4.640 0.039 0.000 0.243 127 D C 0.842 177.189 176.300 0.078 0.000 1.019 127 D CA -0.535 53.513 54.000 0.080 0.000 0.864 127 D CB 1.426 42.311 40.800 0.141 0.000 1.315 127 D HN 0.339 nan 8.370 nan 0.000 0.468 128 I N 1.835 122.314 120.570 -0.152 0.000 2.399 128 I HA -0.305 3.889 4.170 0.039 0.000 0.254 128 I C 2.357 178.464 176.117 -0.018 0.000 1.146 128 I CA 1.271 62.493 61.300 -0.130 0.000 1.412 128 I CB -0.083 37.503 38.000 -0.689 0.000 1.076 128 I HN 0.400 nan 8.210 nan 0.000 0.432 129 S N 0.117 115.823 115.700 0.010 0.000 2.507 129 S HA -0.096 4.398 4.470 0.039 0.000 0.235 129 S C 1.703 176.349 174.600 0.077 0.000 0.988 129 S CA 0.664 58.916 58.200 0.087 0.000 0.944 129 S CB -0.403 62.901 63.200 0.173 0.000 0.762 129 S HN 0.442 nan 8.310 nan 0.000 0.526 130 M N 0.745 120.437 119.600 0.153 0.000 2.561 130 M HA 0.363 4.867 4.480 0.039 0.000 0.238 130 M C 1.685 178.086 176.300 0.169 0.000 1.131 130 M CA 0.135 55.550 55.300 0.190 0.000 1.046 130 M CB -0.355 32.440 32.600 0.325 0.000 1.532 130 M HN 0.352 nan 8.290 nan 0.000 0.497 131 I N 0.479 121.011 120.570 -0.063 0.000 2.315 131 I HA -0.241 3.952 4.170 0.039 0.000 0.251 131 I C 2.077 178.072 176.117 -0.203 0.000 1.125 131 I CA 1.543 62.518 61.300 -0.542 0.000 1.392 131 I CB -0.102 37.526 38.000 -0.621 0.000 1.065 131 I HN 0.364 nan 8.210 nan 0.000 0.424 132 G N -0.378 108.356 108.800 -0.109 0.000 2.443 132 G HA2 -0.229 3.754 3.960 0.039 0.000 0.219 132 G HA3 -0.229 3.754 3.960 0.039 0.000 0.219 132 G C 1.443 176.266 174.900 -0.129 0.000 1.131 132 G CA 0.320 45.363 45.100 -0.095 0.000 0.775 132 G HN 0.518 nan 8.290 nan 0.000 0.547 133 Q N -0.825 118.845 119.800 -0.216 0.000 2.436 133 Q HA 0.055 4.419 4.340 0.039 0.000 0.209 133 Q C 0.898 176.530 176.000 -0.612 0.000 0.965 133 Q CA 0.478 56.008 55.803 -0.455 0.000 0.910 133 Q CB -0.015 28.328 28.738 -0.659 0.000 0.980 133 Q HN 0.640 nan 8.270 nan 0.000 0.491 134 F N -1.181 118.708 119.950 -0.103 0.000 2.661 134 F HA 0.315 4.864 4.527 0.036 0.000 0.306 134 F C 1.328 177.089 175.800 -0.066 0.000 1.094 134 F CA 0.149 58.108 58.000 -0.068 0.000 1.254 134 F CB 0.827 39.786 39.000 -0.067 0.000 1.040 134 F HN 0.020 nan 8.300 nan 0.000 0.562 135 G N 1.035 109.847 108.800 0.020 0.000 2.168 135 G HA2 -0.290 3.693 3.960 0.039 0.000 0.257 135 G HA3 -0.290 3.693 3.960 0.039 0.000 0.257 135 G C 0.579 175.506 174.900 0.044 0.000 0.997 135 G CA 0.658 45.765 45.100 0.012 0.000 0.708 135 G HN 0.643 nan 8.290 nan 0.000 0.520 136 V N -2.912 117.033 119.914 0.050 0.000 3.070 136 V HA 0.682 4.825 4.120 0.039 0.000 0.345 136 V C 1.941 178.097 176.094 0.104 0.000 1.403 136 V CA 0.946 63.327 62.300 0.134 0.000 1.155 136 V CB 0.050 31.973 31.823 0.167 0.000 1.140 136 V HN 0.766 nan 8.190 nan 0.000 0.505 137 G N 0.867 109.673 108.800 0.010 0.000 2.485 137 G HA2 -0.318 3.665 3.960 0.039 0.000 0.221 137 G HA3 -0.318 3.665 3.960 0.039 0.000 0.221 137 G C 1.151 176.063 174.900 0.021 0.000 1.115 137 G CA 1.327 46.415 45.100 -0.020 0.000 0.751 137 G HN 0.642 nan 8.290 nan 0.000 0.567 138 F N 0.724 120.592 119.950 -0.136 0.000 2.154 138 F HA -0.167 4.383 4.527 0.039 0.000 0.301 138 F C 2.204 177.873 175.800 -0.218 0.000 1.087 138 F CA 1.258 59.111 58.000 -0.246 0.000 1.274 138 F CB -0.194 38.544 39.000 -0.437 0.000 1.009 138 F HN 0.204 nan 8.300 nan 0.000 0.485 139 Y N 0.574 120.887 120.300 0.022 0.000 2.574 139 Y HA -0.116 4.457 4.550 0.038 0.000 0.294 139 Y C 2.822 178.728 175.900 0.010 0.000 1.142 139 Y CA 1.023 59.139 58.100 0.027 0.000 1.314 139 Y CB -1.080 37.435 38.460 0.091 0.000 0.991 139 Y HN 0.251 nan 8.280 nan 0.000 0.555 140 S N -0.512 115.215 115.700 0.046 0.000 2.500 140 S HA -0.175 4.318 4.470 0.039 0.000 0.239 140 S C 2.230 176.807 174.600 -0.039 0.000 0.989 140 S CA 0.603 58.824 58.200 0.035 0.000 0.951 140 S CB -0.565 62.650 63.200 0.025 0.000 0.759 140 S HN 0.362 nan 8.310 nan 0.000 0.523 141 A N 0.800 123.487 122.820 -0.222 0.000 1.978 141 A HA -0.043 4.301 4.320 0.039 0.000 0.220 141 A C 1.735 179.030 177.584 -0.481 0.000 1.170 141 A CA 1.292 53.069 52.037 -0.434 0.000 0.636 141 A CB -1.099 17.446 19.000 -0.758 0.000 0.810 141 A HN 0.682 nan 8.150 nan 0.000 0.448 142 Y N -0.146 120.056 120.300 -0.162 0.000 2.578 142 Y HA 0.095 4.668 4.550 0.038 0.000 0.297 142 Y C 1.810 177.664 175.900 -0.077 0.000 1.176 142 Y CA 0.350 58.398 58.100 -0.086 0.000 1.315 142 Y CB -0.359 38.098 38.460 -0.004 0.000 1.031 142 Y HN 0.216 nan 8.280 nan 0.000 0.524 143 L N -0.778 120.435 121.223 -0.017 0.000 2.141 143 L HA -0.134 4.230 4.340 0.039 0.000 0.209 143 L C 1.925 178.729 176.870 -0.111 0.000 1.094 143 L CA 1.276 56.105 54.840 -0.018 0.000 0.763 143 L CB -0.300 41.772 42.059 0.022 0.000 0.908 143 L HN 0.297 nan 8.230 nan 0.000 0.437 144 V N -5.231 114.504 119.914 -0.299 0.000 3.562 144 V HA 0.493 4.637 4.120 0.039 0.000 0.270 144 V C 0.650 176.575 176.094 -0.282 0.000 1.418 144 V CA -0.008 62.082 62.300 -0.351 0.000 1.033 144 V CB 0.158 31.521 31.823 -0.767 0.000 0.820 144 V HN 0.086 nan 8.190 nan 0.000 0.441 145 A N 1.420 124.057 122.820 -0.304 0.000 2.330 145 A HA 0.693 5.037 4.320 0.039 0.000 0.327 145 A C 0.873 178.410 177.584 -0.079 0.000 1.155 145 A CA 0.131 52.031 52.037 -0.229 0.000 0.803 145 A CB 1.208 19.988 19.000 -0.366 0.000 1.208 145 A HN 0.550 nan 8.150 nan 0.000 0.477 146 E N 1.512 121.723 120.200 0.019 0.000 2.230 146 E HA 0.067 4.441 4.350 0.039 0.000 0.192 146 E C 0.456 177.153 176.600 0.161 0.000 0.987 146 E CA 0.685 57.146 56.400 0.102 0.000 0.841 146 E CB 0.186 29.930 29.700 0.074 0.000 0.783 146 E HN 0.475 nan 8.360 nan 0.000 0.481 147 K N 0.573 121.049 120.400 0.127 0.000 2.523 147 K HA 0.420 4.763 4.320 0.039 0.000 0.257 147 K C -1.953 174.776 176.600 0.215 0.000 0.932 147 K CA -0.735 55.659 56.287 0.177 0.000 0.812 147 K CB 2.708 35.216 32.500 0.014 0.000 1.326 147 K HN -0.040 nan 8.250 nan 0.000 0.433 148 V N 2.503 122.571 119.914 0.257 0.000 2.531 148 V HA 0.449 4.592 4.120 0.039 0.000 0.301 148 V C -0.809 175.570 176.094 0.475 0.000 1.034 148 V CA -0.669 61.791 62.300 0.266 0.000 0.865 148 V CB 1.994 33.867 31.823 0.084 0.000 0.995 148 V HN 0.870 nan 8.190 nan 0.000 0.424 149 T N 4.066 118.874 114.554 0.423 0.000 2.807 149 T HA 0.617 4.990 4.350 0.039 0.000 0.279 149 T C -0.539 174.388 174.700 0.378 0.000 0.993 149 T CA -0.432 61.928 62.100 0.433 0.000 0.970 149 T CB 1.709 70.812 68.868 0.391 0.000 0.950 149 T HN 0.340 nan 8.240 nan 0.000 0.441 150 V N 5.119 125.308 119.914 0.458 0.000 2.378 150 V HA 0.431 4.575 4.120 0.039 0.000 0.288 150 V C -0.546 175.681 176.094 0.221 0.000 1.016 150 V CA -0.896 61.563 62.300 0.266 0.000 0.840 150 V CB 1.260 33.147 31.823 0.106 0.000 0.994 150 V HN 0.732 nan 8.190 nan 0.000 0.431 151 I N 3.995 124.650 120.570 0.142 0.000 2.336 151 I HA 0.608 4.802 4.170 0.039 0.000 0.292 151 I C 0.221 176.387 176.117 0.082 0.000 0.991 151 I CA 0.140 61.515 61.300 0.124 0.000 1.227 151 I CB 1.457 39.511 38.000 0.090 0.000 1.366 151 I HN 0.623 nan 8.210 nan 0.000 0.466 152 T N 5.503 120.118 114.554 0.101 0.000 2.923 152 T HA 0.543 4.917 4.350 0.039 0.000 0.311 152 T C -1.200 173.559 174.700 0.098 0.000 1.183 152 T CA -0.658 61.486 62.100 0.074 0.000 1.020 152 T CB 1.682 70.581 68.868 0.051 0.000 1.165 152 T HN 0.574 nan 8.240 nan 0.000 0.482 153 K N 2.723 123.163 120.400 0.066 0.000 2.601 153 K HA 0.439 4.783 4.320 0.039 0.000 0.249 153 K C -1.527 175.122 176.600 0.083 0.000 0.966 153 K CA -0.731 55.596 56.287 0.067 0.000 0.827 153 K CB 0.796 33.303 32.500 0.013 0.000 1.178 153 K HN 0.693 nan 8.250 nan 0.000 0.437 154 H N 3.702 122.789 119.070 0.028 0.000 2.499 154 H HA 0.332 4.911 4.556 0.039 0.000 0.340 154 H C 0.156 175.492 175.328 0.012 0.000 1.148 154 H CA -0.286 55.770 56.048 0.015 0.000 1.215 154 H CB 1.560 31.338 29.762 0.027 0.000 1.529 154 H HN 0.686 nan 8.280 nan 0.000 0.510 155 N N 2.176 120.762 118.700 -0.191 0.000 2.137 155 N HA -0.158 4.605 4.740 0.039 0.000 0.190 155 N C 0.252 175.834 175.510 0.122 0.000 1.017 155 N CA 1.230 54.250 53.050 -0.049 0.000 0.859 155 N CB 0.085 38.493 38.487 -0.131 0.000 1.002 155 N HN 0.610 nan 8.380 nan 0.000 0.428 156 D N 0.091 120.713 120.400 0.370 0.000 2.336 156 D HA 0.104 4.768 4.640 0.039 0.000 0.228 156 D C -0.202 176.194 176.300 0.159 0.000 1.120 156 D CA 0.380 54.517 54.000 0.229 0.000 0.839 156 D CB 0.247 41.176 40.800 0.215 0.000 0.932 156 D HN 0.172 nan 8.370 nan 0.000 0.509 157 D N -0.493 120.007 120.400 0.166 0.000 2.692 157 D HA 0.168 4.832 4.640 0.039 0.000 0.303 157 D C -0.636 175.710 176.300 0.076 0.000 1.278 157 D CA -0.487 53.604 54.000 0.151 0.000 0.852 157 D CB 1.299 42.234 40.800 0.225 0.000 1.375 157 D HN -0.233 nan 8.370 nan 0.000 0.453 158 E N -0.040 120.149 120.200 -0.017 0.000 2.322 158 E HA 0.257 4.631 4.350 0.039 0.000 0.257 158 E C -0.345 175.995 176.600 -0.434 0.000 1.155 158 E CA -0.504 55.739 56.400 -0.262 0.000 0.936 158 E CB 0.878 30.345 29.700 -0.389 0.000 1.130 158 E HN 0.194 nan 8.360 nan 0.000 0.465 159 Q N 1.251 120.829 119.800 -0.369 0.000 2.288 159 Q HA 0.156 4.519 4.340 0.039 0.000 0.258 159 Q C -1.621 174.139 176.000 -0.399 0.000 0.957 159 Q CA -0.036 55.616 55.803 -0.252 0.000 0.919 159 Q CB 0.366 29.038 28.738 -0.110 0.000 1.185 159 Q HN 0.367 nan 8.270 nan 0.000 0.408 160 Y N 1.120 121.460 120.300 0.067 0.000 2.549 160 Y HA 0.677 5.250 4.550 0.039 0.000 0.339 160 Y C -0.209 175.762 175.900 0.117 0.000 1.053 160 Y CA -1.024 57.132 58.100 0.093 0.000 1.105 160 Y CB 2.139 40.660 38.460 0.102 0.000 1.258 160 Y HN 0.661 nan 8.280 nan 0.000 0.478 161 A N 1.976 124.992 122.820 0.326 0.000 2.304 161 A HA 0.499 4.843 4.320 0.039 0.000 0.314 161 A C -1.761 176.037 177.584 0.357 0.000 1.187 161 A CA -0.552 51.657 52.037 0.287 0.000 0.810 161 A CB 0.186 19.307 19.000 0.202 0.000 1.183 161 A HN 0.853 nan 8.150 nan 0.000 0.487 162 W N 2.206 123.604 121.300 0.164 0.000 2.512 162 W HA 0.666 5.350 4.660 0.040 0.000 0.335 162 W C -0.220 176.424 176.519 0.208 0.000 1.088 162 W CA -0.191 57.261 57.345 0.177 0.000 1.236 162 W CB 0.947 30.456 29.460 0.080 0.000 1.307 162 W HN 0.734 nan 8.180 nan 0.000 0.567 163 E N 3.462 123.512 120.200 -0.250 0.000 2.352 163 E HA 0.450 4.824 4.350 0.039 0.000 0.280 163 E C -1.815 174.447 176.600 -0.563 0.000 0.930 163 E CA -0.636 55.636 56.400 -0.213 0.000 0.765 163 E CB 2.137 31.842 29.700 0.008 0.000 1.219 163 E HN 0.265 nan 8.360 nan 0.000 0.434 164 S N 1.455 116.998 115.700 -0.262 0.000 2.543 164 S HA 0.357 4.851 4.470 0.039 0.000 0.271 164 S C -0.946 173.823 174.600 0.282 0.000 1.148 164 S CA -0.523 57.676 58.200 -0.001 0.000 0.914 164 S CB 1.673 64.946 63.200 0.121 0.000 1.096 164 S HN 0.329 nan 8.310 nan 0.000 0.471 165 S N 2.895 118.720 115.700 0.209 0.000 2.561 165 S HA 0.627 5.120 4.470 0.039 0.000 0.245 165 S C 0.835 175.541 174.600 0.177 0.000 1.001 165 S CA 0.212 58.554 58.200 0.237 0.000 1.002 165 S CB -0.262 63.011 63.200 0.122 0.000 0.805 165 S HN 1.519 nan 8.310 nan 0.000 0.458 166 A N 1.298 124.198 122.820 0.134 0.000 5.581 166 A HA 0.060 4.404 4.320 0.039 0.000 0.286 166 A C 1.492 179.138 177.584 0.104 0.000 2.048 166 A CA 0.659 52.701 52.037 0.008 0.000 0.715 166 A CB -1.882 17.013 19.000 -0.175 0.000 1.192 166 A HN 1.780 nan 8.150 nan 0.000 0.364 167 G N -1.980 106.848 108.800 0.047 0.000 2.175 167 G HA2 0.304 4.288 3.960 0.039 0.000 0.265 167 G HA3 0.304 4.288 3.960 0.039 0.000 0.265 167 G C 1.387 176.347 174.900 0.100 0.000 0.979 167 G CA 1.167 46.302 45.100 0.059 0.000 0.663 167 G HN 3.183 nan 8.290 nan 0.000 0.533 168 G N -2.160 106.755 108.800 0.192 0.000 2.176 168 G HA2 0.219 4.202 3.960 0.039 0.000 0.232 168 G HA3 0.219 4.202 3.960 0.039 0.000 0.232 168 G C 0.503 175.625 174.900 0.371 0.000 0.986 168 G CA 1.328 46.601 45.100 0.288 0.000 0.643 168 G HN 2.567 nan 8.290 nan 0.000 0.522 169 S N -0.611 115.262 115.700 0.288 0.000 2.627 169 S HA 0.931 5.425 4.470 0.039 0.000 0.283 169 S C -0.684 173.880 174.600 -0.060 0.000 1.127 169 S CA -0.276 57.910 58.200 -0.024 0.000 0.863 169 S CB 2.630 65.770 63.200 -0.099 0.000 1.121 169 S HN 1.725 nan 8.310 nan 0.000 0.479 170 F N -1.046 118.648 119.950 -0.426 0.000 2.626 170 F HA 0.881 5.432 4.527 0.041 0.000 0.311 170 F C -0.550 175.076 175.800 -0.290 0.000 1.088 170 F CA -0.682 57.015 58.000 -0.505 0.000 0.949 170 F CB 1.362 39.829 39.000 -0.888 0.000 1.322 170 F HN 0.817 nan 8.300 nan 0.000 0.461 171 T N -0.312 114.151 114.554 -0.152 0.000 2.912 171 T HA 0.836 5.210 4.350 0.039 0.000 0.288 171 T C -1.308 173.470 174.700 0.130 0.000 1.030 171 T CA -0.809 61.267 62.100 -0.040 0.000 1.020 171 T CB 1.708 70.541 68.868 -0.059 0.000 1.056 171 T HN 0.747 nan 8.240 nan 0.000 0.480 172 V N 2.338 122.414 119.914 0.270 0.000 2.709 172 V HA 0.794 4.938 4.120 0.039 0.000 0.308 172 V C -0.263 175.981 176.094 0.250 0.000 1.062 172 V CA -1.101 61.380 62.300 0.303 0.000 0.901 172 V CB 1.852 33.874 31.823 0.331 0.000 1.003 172 V HN 1.189 nan 8.190 nan 0.000 0.425 173 R N 1.045 121.701 120.500 0.260 0.000 2.740 173 R HA 0.690 5.053 4.340 0.039 0.000 0.273 173 R C -0.836 175.638 176.300 0.290 0.000 0.998 173 R CA -0.669 55.566 56.100 0.225 0.000 0.900 173 R CB 1.555 31.938 30.300 0.138 0.000 1.223 173 R HN 0.463 nan 8.270 nan 0.000 0.466 174 T N 1.589 116.269 114.554 0.210 0.000 2.916 174 T HA -0.003 4.371 4.350 0.039 0.000 0.303 174 T C -0.452 174.269 174.700 0.035 0.000 1.025 174 T CA 0.429 62.564 62.100 0.059 0.000 1.142 174 T CB 0.521 69.388 68.868 -0.001 0.000 0.947 174 T HN 0.510 nan 8.240 nan 0.000 0.544 175 D N 1.307 121.698 120.400 -0.015 0.000 2.225 175 D HA 0.267 4.931 4.640 0.039 0.000 0.248 175 D C 1.105 177.404 176.300 -0.002 0.000 1.096 175 D CA -0.457 53.555 54.000 0.020 0.000 0.863 175 D CB 0.995 41.816 40.800 0.035 0.000 1.156 175 D HN 0.527 nan 8.370 nan 0.000 0.450 176 T N 0.176 114.739 114.554 0.016 0.000 3.054 176 T HA 0.366 4.740 4.350 0.039 0.000 0.255 176 T C 1.167 175.876 174.700 0.016 0.000 1.035 176 T CA -0.214 61.892 62.100 0.010 0.000 0.941 176 T CB 0.177 69.053 68.868 0.013 0.000 1.026 176 T HN 0.298 nan 8.240 nan 0.000 0.533 177 G N 1.665 110.480 108.800 0.024 0.000 2.479 177 G HA2 0.298 4.282 3.960 0.039 0.000 0.275 177 G HA3 0.298 4.282 3.960 0.039 0.000 0.275 177 G C -0.293 174.619 174.900 0.020 0.000 1.421 177 G CA -0.858 44.259 45.100 0.027 0.000 1.059 177 G HN 0.576 nan 8.290 nan 0.000 0.535 178 E N 0.974 121.188 120.200 0.023 0.000 2.415 178 E HA 0.119 4.493 4.350 0.039 0.000 0.260 178 E C -2.255 174.354 176.600 0.015 0.000 1.016 178 E CA -1.118 55.294 56.400 0.020 0.000 0.924 178 E CB 0.178 29.894 29.700 0.026 0.000 0.961 178 E HN 0.097 nan 8.360 nan 0.000 0.459 179 P HA -0.050 nan 4.420 nan 0.000 0.265 179 P C -0.073 177.230 177.300 0.006 0.000 1.193 179 P CA 0.447 63.548 63.100 0.002 0.000 0.765 179 P CB 0.508 32.207 31.700 -0.002 0.000 0.823 180 M N 1.272 120.873 119.600 0.002 0.000 2.492 180 M HA 0.109 4.613 4.480 0.039 0.000 0.255 180 M C 1.533 177.831 176.300 -0.004 0.000 1.139 180 M CA 1.027 56.330 55.300 0.003 0.000 1.096 180 M CB -0.079 32.520 32.600 -0.000 0.000 1.360 180 M HN 0.745 nan 8.290 nan 0.000 0.480 181 G N 1.856 110.651 108.800 -0.009 0.000 5.155 181 G HA2 -0.295 3.689 3.960 0.039 0.000 0.239 181 G HA3 -0.295 3.689 3.960 0.039 0.000 0.239 181 G C 0.399 175.281 174.900 -0.030 0.000 1.409 181 G CA 0.361 45.451 45.100 -0.016 0.000 0.927 181 G HN 0.439 nan 8.290 nan 0.000 0.710 182 R N 0.149 120.623 120.500 -0.042 0.000 2.633 182 R HA 0.551 4.915 4.340 0.039 0.000 0.255 182 R C 0.058 176.314 176.300 -0.074 0.000 1.106 182 R CA 0.736 56.799 56.100 -0.062 0.000 0.959 182 R CB 0.856 31.102 30.300 -0.089 0.000 1.259 182 R HN 2.338 nan 8.270 nan 0.000 0.453 183 G N 0.894 109.655 108.800 -0.065 0.000 2.250 183 G HA2 0.043 4.027 3.960 0.039 0.000 0.252 183 G HA3 0.043 4.027 3.960 0.039 0.000 0.252 183 G C -1.526 173.345 174.900 -0.047 0.000 1.325 183 G CA -0.336 44.717 45.100 -0.078 0.000 1.091 183 G HN 0.596 nan 8.290 nan 0.000 0.476 184 T N 1.022 115.542 114.554 -0.056 0.000 2.993 184 T HA 0.615 4.989 4.350 0.039 0.000 0.312 184 T C -1.015 173.665 174.700 -0.032 0.000 1.115 184 T CA -0.762 61.314 62.100 -0.040 0.000 1.027 184 T CB 1.865 70.694 68.868 -0.065 0.000 1.116 184 T HN 0.629 nan 8.240 nan 0.000 0.464 185 K N 2.053 122.449 120.400 -0.007 0.000 2.358 185 K HA 0.636 4.980 4.320 0.039 0.000 0.260 185 K C -1.041 175.572 176.600 0.022 0.000 0.956 185 K CA -0.868 55.417 56.287 -0.004 0.000 0.834 185 K CB 2.418 34.919 32.500 0.002 0.000 1.102 185 K HN 0.282 nan 8.250 nan 0.000 0.431 186 V N 5.188 125.113 119.914 0.018 0.000 2.333 186 V HA 0.323 4.467 4.120 0.039 0.000 0.274 186 V C 0.007 176.104 176.094 0.006 0.000 1.028 186 V CA -0.659 61.674 62.300 0.055 0.000 0.851 186 V CB 0.595 32.467 31.823 0.082 0.000 1.000 186 V HN 0.645 nan 8.190 nan 0.000 0.456 187 I N 6.320 126.893 120.570 0.005 0.000 2.307 187 I HA 0.362 4.555 4.170 0.039 0.000 0.289 187 I C -0.338 175.665 176.117 -0.190 0.000 1.021 187 I CA -0.294 60.938 61.300 -0.113 0.000 1.224 187 I CB 1.178 39.103 38.000 -0.125 0.000 1.376 187 I HN 0.373 nan 8.210 nan 0.000 0.470 188 L N 6.829 127.920 121.223 -0.219 0.000 2.261 188 L HA 0.305 4.669 4.340 0.039 0.000 0.289 188 L C -0.381 176.327 176.870 -0.270 0.000 1.059 188 L CA -0.612 54.092 54.840 -0.226 0.000 0.816 188 L CB -0.005 41.920 42.059 -0.224 0.000 1.191 188 L HN 0.536 nan 8.230 nan 0.000 0.431 189 H N 3.996 123.025 119.070 -0.068 0.000 2.911 189 H HA 0.301 4.881 4.556 0.040 0.000 0.273 189 H C -0.115 175.177 175.328 -0.060 0.000 1.157 189 H CA -0.288 55.739 56.048 -0.036 0.000 1.402 189 H CB 0.274 30.034 29.762 -0.004 0.000 1.463 189 H HN 0.417 nan 8.280 nan 0.000 0.475 190 L N 2.856 124.085 121.223 0.011 0.000 2.439 190 L HA 0.132 4.495 4.340 0.039 0.000 0.269 190 L C 0.665 177.541 176.870 0.011 0.000 1.179 190 L CA -0.338 54.486 54.840 -0.028 0.000 0.828 190 L CB 0.536 42.585 42.059 -0.016 0.000 1.106 190 L HN 0.538 nan 8.230 nan 0.000 0.467 191 K N 1.486 121.883 120.400 -0.004 0.000 2.414 191 K HA -0.031 4.312 4.320 0.039 0.000 0.272 191 K C 1.191 177.808 176.600 0.028 0.000 0.993 191 K CA -0.077 56.221 56.287 0.020 0.000 0.964 191 K CB 0.600 33.111 32.500 0.018 0.000 0.925 191 K HN 0.621 nan 8.250 nan 0.000 0.487 192 E N 1.591 121.810 120.200 0.030 0.000 2.160 192 E HA -0.249 4.124 4.350 0.039 0.000 0.195 192 E C 0.541 177.156 176.600 0.025 0.000 0.991 192 E CA 1.602 58.019 56.400 0.028 0.000 0.810 192 E CB -0.109 29.607 29.700 0.026 0.000 0.742 192 E HN 0.640 nan 8.360 nan 0.000 0.466 193 D N 0.302 120.719 120.400 0.029 0.000 2.319 193 D HA -0.066 4.597 4.640 0.039 0.000 0.230 193 D C 0.776 177.094 176.300 0.030 0.000 1.094 193 D CA 0.147 54.163 54.000 0.026 0.000 0.856 193 D CB 0.156 40.976 40.800 0.033 0.000 0.915 193 D HN 0.094 nan 8.370 nan 0.000 0.517 194 Q N 0.174 120.000 119.800 0.044 0.000 2.141 194 Q HA 0.094 4.458 4.340 0.039 0.000 0.248 194 Q C 1.050 177.101 176.000 0.086 0.000 0.834 194 Q CA 0.172 56.032 55.803 0.095 0.000 1.096 194 Q CB 0.694 29.513 28.738 0.135 0.000 1.189 194 Q HN 0.447 nan 8.270 nan 0.000 0.471 195 T N -2.495 112.068 114.554 0.016 0.000 3.113 195 T HA -0.122 4.252 4.350 0.039 0.000 0.263 195 T C 1.460 176.131 174.700 -0.049 0.000 1.143 195 T CA 0.929 63.034 62.100 0.008 0.000 1.090 195 T CB -0.014 68.856 68.868 0.003 0.000 0.922 195 T HN 0.500 nan 8.240 nan 0.000 0.521 196 E N 0.401 120.498 120.200 -0.173 0.000 2.267 196 E HA -0.225 4.149 4.350 0.039 0.000 0.197 196 E C 0.881 177.302 176.600 -0.298 0.000 0.998 196 E CA 1.001 57.227 56.400 -0.290 0.000 0.830 196 E CB -0.739 28.692 29.700 -0.448 0.000 0.751 196 E HN 0.661 nan 8.360 nan 0.000 0.491 197 Y N 0.694 121.028 120.300 0.057 0.000 2.502 197 Y HA 0.186 4.758 4.550 0.037 0.000 0.295 197 Y C 1.556 177.502 175.900 0.077 0.000 1.193 197 Y CA 0.284 58.448 58.100 0.105 0.000 1.295 197 Y CB 0.133 38.695 38.460 0.171 0.000 1.059 197 Y HN 0.053 nan 8.280 nan 0.000 0.514 198 L N -0.663 120.629 121.223 0.115 0.000 2.616 198 L HA 0.139 4.503 4.340 0.039 0.000 0.229 198 L C 0.272 177.176 176.870 0.055 0.000 1.110 198 L CA 0.225 55.113 54.840 0.081 0.000 0.884 198 L CB 0.148 42.237 42.059 0.051 0.000 1.115 198 L HN 0.068 nan 8.230 nan 0.000 0.481 199 E N 0.731 120.951 120.200 0.033 0.000 2.259 199 E HA -0.009 4.365 4.350 0.039 0.000 0.281 199 E C 0.565 177.183 176.600 0.030 0.000 1.027 199 E CA -0.136 56.273 56.400 0.015 0.000 0.838 199 E CB 1.616 31.304 29.700 -0.019 0.000 1.066 199 E HN 0.100 nan 8.360 nan 0.000 0.401 200 E N 4.285 124.503 120.200 0.030 0.000 2.058 200 E HA -0.261 4.112 4.350 0.039 0.000 0.194 200 E C 1.772 178.388 176.600 0.026 0.000 0.997 200 E CA 1.457 57.878 56.400 0.035 0.000 0.801 200 E CB 0.168 29.886 29.700 0.031 0.000 0.746 200 E HN 0.496 nan 8.360 nan 0.000 0.450 201 R N -0.056 120.451 120.500 0.012 0.000 2.189 201 R HA -0.053 4.310 4.340 0.039 0.000 0.218 201 R C 2.256 178.560 176.300 0.007 0.000 1.074 201 R CA 1.166 57.269 56.100 0.005 0.000 0.991 201 R CB -0.278 30.021 30.300 -0.003 0.000 0.883 201 R HN -0.011 nan 8.270 nan 0.000 0.457 202 R N 1.715 122.219 120.500 0.007 0.000 2.075 202 R HA 0.121 4.484 4.340 0.039 0.000 0.226 202 R C 2.045 178.383 176.300 0.063 0.000 1.114 202 R CA 1.181 57.288 56.100 0.012 0.000 0.972 202 R CB -0.392 29.883 30.300 -0.043 0.000 0.869 202 R HN 0.293 nan 8.270 nan 0.000 0.437 203 I N 0.635 121.252 120.570 0.079 0.000 2.226 203 I HA -0.256 3.938 4.170 0.039 0.000 0.245 203 I C 2.177 178.321 176.117 0.046 0.000 1.100 203 I CA 1.379 62.733 61.300 0.091 0.000 1.374 203 I CB -0.276 37.779 38.000 0.093 0.000 1.057 203 I HN 0.167 nan 8.210 nan 0.000 0.413 204 K N 0.593 121.011 120.400 0.030 0.000 2.032 204 K HA -0.275 4.069 4.320 0.039 0.000 0.209 204 K C 2.098 178.695 176.600 -0.005 0.000 1.048 204 K CA 1.876 58.168 56.287 0.009 0.000 0.927 204 K CB -0.239 32.264 32.500 0.005 0.000 0.712 204 K HN 0.349 nan 8.250 nan 0.000 0.441 205 E N 1.004 121.204 120.200 -0.000 0.000 2.070 205 E HA -0.225 4.149 4.350 0.039 0.000 0.197 205 E C 1.968 178.558 176.600 -0.018 0.000 1.004 205 E CA 1.393 57.785 56.400 -0.013 0.000 0.805 205 E CB -0.067 29.632 29.700 -0.001 0.000 0.744 205 E HN 0.263 nan 8.360 nan 0.000 0.451 206 I N 0.352 120.938 120.570 0.026 0.000 2.202 206 I HA -0.236 3.958 4.170 0.039 0.000 0.242 206 I C 2.454 178.584 176.117 0.021 0.000 1.091 206 I CA 0.628 61.964 61.300 0.060 0.000 1.368 206 I CB -0.197 37.855 38.000 0.086 0.000 1.058 206 I HN 0.059 nan 8.210 nan 0.000 0.410 207 V N 1.040 120.948 119.914 -0.010 0.000 2.295 207 V HA -0.323 3.821 4.120 0.039 0.000 0.246 207 V C 2.553 178.604 176.094 -0.072 0.000 1.049 207 V CA 1.953 64.234 62.300 -0.031 0.000 1.024 207 V CB -0.711 31.097 31.823 -0.025 0.000 0.648 207 V HN 0.407 nan 8.190 nan 0.000 0.447 208 K N 0.184 120.532 120.400 -0.085 0.000 2.063 208 K HA -0.258 4.086 4.320 0.039 0.000 0.208 208 K C 2.326 178.814 176.600 -0.186 0.000 1.048 208 K CA 1.935 58.144 56.287 -0.131 0.000 0.928 208 K CB -0.147 32.292 32.500 -0.101 0.000 0.713 208 K HN 0.396 nan 8.250 nan 0.000 0.442 209 K N -0.745 119.533 120.400 -0.204 0.000 2.057 209 K HA -0.143 4.200 4.320 0.039 0.000 0.206 209 K C 1.543 177.886 176.600 -0.428 0.000 1.050 209 K CA 1.346 57.423 56.287 -0.350 0.000 0.935 209 K CB 0.092 32.309 32.500 -0.473 0.000 0.715 209 K HN 0.320 nan 8.250 nan 0.000 0.439 210 H N -1.806 117.210 119.070 -0.090 0.000 2.885 210 H HA 0.244 4.817 4.556 0.028 0.000 0.260 210 H C 0.446 175.722 175.328 -0.087 0.000 0.985 210 H CA 0.275 56.276 56.048 -0.079 0.000 1.210 210 H CB 1.304 31.018 29.762 -0.079 0.000 1.466 210 H HN 0.034 nan 8.280 nan 0.000 0.493 211 S N 0.965 116.656 115.700 -0.015 0.000 2.952 211 S HA 0.007 4.500 4.470 0.039 0.000 0.251 211 S C 1.668 176.204 174.600 -0.107 0.000 1.021 211 S CA -0.314 57.867 58.200 -0.031 0.000 1.067 211 S CB 0.748 63.938 63.200 -0.015 0.000 1.002 211 S HN 0.474 nan 8.310 nan 0.000 0.574 212 Q N 0.245 119.882 119.800 -0.273 0.000 2.369 212 Q HA 0.050 4.414 4.340 0.039 0.000 0.206 212 Q C 0.301 176.033 176.000 -0.446 0.000 0.963 212 Q CA 1.354 56.899 55.803 -0.431 0.000 0.894 212 Q CB -0.453 27.876 28.738 -0.683 0.000 0.965 212 Q HN 0.485 nan 8.270 nan 0.000 0.475 213 F N 0.860 120.811 119.950 0.001 0.000 2.639 213 F HA 0.343 4.887 4.527 0.028 0.000 0.302 213 F C 0.400 176.195 175.800 -0.007 0.000 1.097 213 F CA -1.434 56.562 58.000 -0.007 0.000 1.294 213 F CB 0.334 39.327 39.000 -0.011 0.000 1.027 213 F HN -0.036 nan 8.300 nan 0.000 0.550 214 I N 1.082 121.728 120.570 0.128 0.000 2.741 214 I HA -0.058 4.135 4.170 0.039 0.000 0.288 214 I C 1.564 177.718 176.117 0.061 0.000 1.192 214 I CA 0.486 61.852 61.300 0.110 0.000 1.426 214 I CB -0.001 38.066 38.000 0.112 0.000 1.367 214 I HN 0.254 nan 8.210 nan 0.000 0.563 215 G N 6.977 115.751 108.800 -0.043 0.000 3.414 215 G HA2 0.151 4.135 3.960 0.039 0.000 0.258 215 G HA3 0.151 4.135 3.960 0.039 0.000 0.258 215 G C -0.290 174.221 174.900 -0.648 0.000 1.348 215 G CA 0.065 44.995 45.100 -0.284 0.000 1.319 215 G HN 0.521 nan 8.290 nan 0.000 0.555 216 Y N -0.777 119.552 120.300 0.049 0.000 2.544 216 Y HA 0.401 4.974 4.550 0.038 0.000 0.342 216 Y C -2.197 173.741 175.900 0.063 0.000 1.062 216 Y CA -2.606 55.527 58.100 0.055 0.000 1.023 216 Y CB 2.138 40.628 38.460 0.050 0.000 1.308 216 Y HN -0.071 nan 8.280 nan 0.000 0.457 217 P HA 0.240 nan 4.420 nan 0.000 0.271 217 P C -0.684 176.713 177.300 0.162 0.000 1.220 217 P CA 0.402 63.593 63.100 0.152 0.000 0.768 217 P CB 0.875 32.652 31.700 0.129 0.000 0.848 218 I N 2.788 123.425 120.570 0.113 0.000 2.354 218 I HA 0.186 4.380 4.170 0.039 0.000 0.286 218 I C 0.270 176.441 176.117 0.091 0.000 1.007 218 I CA -0.250 61.111 61.300 0.101 0.000 1.167 218 I CB 1.382 39.424 38.000 0.071 0.000 1.320 218 I HN 0.156 nan 8.210 nan 0.000 0.458 219 T N 7.172 121.799 114.554 0.121 0.000 2.743 219 T HA 0.326 4.700 4.350 0.039 0.000 0.292 219 T C -0.328 174.510 174.700 0.231 0.000 0.972 219 T CA -0.368 61.827 62.100 0.158 0.000 0.967 219 T CB 1.099 70.087 68.868 0.200 0.000 0.926 219 T HN 0.217 nan 8.240 nan 0.000 0.459 220 L N 5.635 126.963 121.223 0.176 0.000 2.283 220 L HA 0.477 4.841 4.340 0.039 0.000 0.287 220 L C -0.823 176.219 176.870 0.288 0.000 1.073 220 L CA -0.497 54.458 54.840 0.191 0.000 0.822 220 L CB -0.705 41.416 42.059 0.103 0.000 1.186 220 L HN 0.387 nan 8.230 nan 0.000 0.436 221 F N 4.325 124.278 119.950 0.004 0.000 2.506 221 F HA 0.254 4.804 4.527 0.039 0.000 0.351 221 F C 0.627 176.431 175.800 0.006 0.000 1.136 221 F CA -0.285 57.717 58.000 0.002 0.000 1.298 221 F CB 0.587 39.590 39.000 0.004 0.000 1.145 221 F HN 0.156 nan 8.300 nan 0.000 0.593 222 V N 2.836 122.830 119.914 0.134 0.000 2.539 222 V HA 0.230 4.373 4.120 0.039 0.000 0.292 222 V C 0.321 176.466 176.094 0.085 0.000 1.045 222 V CA -1.025 61.320 62.300 0.075 0.000 0.945 222 V CB 1.356 33.188 31.823 0.014 0.000 0.993 222 V HN 0.661 nan 8.190 nan 0.000 0.464 223 E N 0.000 120.241 120.200 0.068 0.000 2.725 223 E HA 0.000 4.374 4.350 0.039 0.000 0.291 223 E CA 0.000 56.436 56.400 0.060 0.000 0.976 223 E CB 0.000 29.731 29.700 0.051 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440