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 2wi3_1_A DATA FIRST_RESID 16 DATA SEQUENCE EVETFAFQAE IAQLMSLIIN TFYSNKEIFL RELISNSSDA LDKIRYESLT DATA SEQUENCE DPSKLDSGKE LHINLIPNKQ DRTLTIVDTG IGMTKADLIN NLGTIAKSGT DATA SEQUENCE KAFMEALQAG ADISMIGQFG VGFYSAYLVA EKVTVITKHN DDEQYAWESS DATA SEQUENCE AGGSFTVRTD TGEPMGRGTK VILHLKEDQT EYLEERRIKE IVKKHSQFIG DATA SEQUENCE YPITLFVEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.619 176.600 0.031 0.000 1.382 16 E CA 0.000 56.413 56.400 0.022 0.000 0.976 16 E CB 0.000 29.710 29.700 0.017 0.000 0.812 17 V N 2.355 122.272 119.914 0.004 0.000 2.487 17 V HA 0.617 4.736 4.120 -0.002 0.000 0.298 17 V C -0.537 175.527 176.094 -0.050 0.000 1.028 17 V CA -0.798 61.504 62.300 0.004 0.000 0.860 17 V CB 1.438 33.254 31.823 -0.012 0.000 0.991 17 V HN 0.433 nan 8.190 nan 0.000 0.427 18 E N 1.993 122.165 120.200 -0.047 0.000 2.191 18 E HA 0.600 4.949 4.350 -0.002 0.000 0.274 18 E C -0.811 175.587 176.600 -0.336 0.000 0.948 18 E CA -0.549 55.717 56.400 -0.223 0.000 0.802 18 E CB 2.039 31.625 29.700 -0.190 0.000 1.137 18 E HN 0.657 nan 8.360 nan 0.000 0.397 19 T N 2.802 117.019 114.554 -0.560 0.000 2.807 19 T HA 0.497 4.846 4.350 -0.002 0.000 0.279 19 T C -0.957 173.225 174.700 -0.864 0.000 0.993 19 T CA -0.533 61.252 62.100 -0.526 0.000 0.970 19 T CB 0.292 68.961 68.868 -0.332 0.000 0.950 19 T HN 0.199 nan 8.240 nan 0.000 0.441 20 F N 1.148 120.628 119.950 -0.784 0.000 2.561 20 F HA 0.720 5.246 4.527 -0.002 0.000 0.321 20 F C 0.451 175.749 175.800 -0.836 0.000 1.065 20 F CA -1.312 56.168 58.000 -0.867 0.000 0.934 20 F CB 1.333 39.467 39.000 -1.442 0.000 1.215 20 F HN 0.599 nan 8.300 nan 0.000 0.471 21 A N 1.792 124.457 122.820 -0.258 0.000 2.331 21 A HA 0.603 4.922 4.320 -0.002 0.000 0.283 21 A C -0.814 176.793 177.584 0.038 0.000 1.142 21 A CA -0.403 51.557 52.037 -0.128 0.000 0.812 21 A CB -0.105 18.887 19.000 -0.013 0.000 1.074 21 A HN 0.507 nan 8.150 nan 0.000 0.497 22 F N 1.033 121.136 119.950 0.254 0.000 2.595 22 F HA 0.073 4.599 4.527 -0.002 0.000 0.359 22 F C 1.492 177.402 175.800 0.182 0.000 1.147 22 F CA 0.813 59.012 58.000 0.331 0.000 1.341 22 F CB 0.425 39.570 39.000 0.242 0.000 1.104 22 F HN 0.625 nan 8.300 nan 0.000 0.603 23 Q N 1.293 121.326 119.800 0.388 0.000 2.428 23 Q HA 0.115 4.454 4.340 -0.002 0.000 0.276 23 Q C 1.198 177.295 176.000 0.160 0.000 1.059 23 Q CA 0.234 56.164 55.803 0.212 0.000 0.923 23 Q CB 0.616 29.447 28.738 0.155 0.000 1.283 23 Q HN 0.851 nan 8.270 nan 0.000 0.447 24 A N 2.804 125.682 122.820 0.097 0.000 1.940 24 A HA -0.262 4.057 4.320 -0.002 0.000 0.219 24 A C 1.661 179.254 177.584 0.014 0.000 1.176 24 A CA 1.981 54.053 52.037 0.057 0.000 0.631 24 A CB -0.306 18.716 19.000 0.036 0.000 0.814 24 A HN 0.829 nan 8.150 nan 0.000 0.446 25 E N -0.418 119.783 120.200 0.002 0.000 2.106 25 E HA -0.108 4.241 4.350 -0.002 0.000 0.192 25 E C 1.659 178.200 176.600 -0.097 0.000 0.984 25 E CA 1.078 57.455 56.400 -0.039 0.000 0.806 25 E CB -0.303 29.380 29.700 -0.028 0.000 0.750 25 E HN 0.600 nan 8.360 nan 0.000 0.458 26 I N 0.709 121.215 120.570 -0.108 0.000 2.353 26 I HA -0.166 4.003 4.170 -0.002 0.000 0.248 26 I C 2.117 178.016 176.117 -0.364 0.000 1.119 26 I CA 1.038 62.158 61.300 -0.299 0.000 1.417 26 I CB -0.650 37.206 38.000 -0.239 0.000 1.078 26 I HN 0.066 nan 8.210 nan 0.000 0.421 27 A N -0.296 122.422 122.820 -0.170 0.000 1.902 27 A HA -0.265 4.054 4.320 -0.002 0.000 0.217 27 A C 2.258 179.753 177.584 -0.149 0.000 1.181 27 A CA 1.656 53.603 52.037 -0.151 0.000 0.623 27 A CB -0.630 18.390 19.000 0.033 0.000 0.818 27 A HN 0.499 nan 8.150 nan 0.000 0.443 28 Q N -1.103 118.631 119.800 -0.110 0.000 2.079 28 Q HA -0.121 4.218 4.340 -0.002 0.000 0.200 28 Q C 2.089 178.019 176.000 -0.117 0.000 0.974 28 Q CA 1.377 57.124 55.803 -0.093 0.000 0.840 28 Q CB -0.345 28.349 28.738 -0.072 0.000 0.898 28 Q HN 0.607 nan 8.270 nan 0.000 0.430 29 L N 0.315 121.444 121.223 -0.156 0.000 2.012 29 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 29 L C 2.059 178.847 176.870 -0.135 0.000 1.073 29 L CA 1.813 56.572 54.840 -0.135 0.000 0.748 29 L CB -0.277 41.663 42.059 -0.198 0.000 0.891 29 L HN 0.231 nan 8.230 nan 0.000 0.431 30 M N -1.300 118.153 119.600 -0.245 0.000 2.117 30 M HA -0.193 4.286 4.480 -0.002 0.000 0.262 30 M C 2.257 178.476 176.300 -0.135 0.000 1.065 30 M CA 1.905 57.063 55.300 -0.237 0.000 1.114 30 M CB -0.417 31.909 32.600 -0.457 0.000 1.361 30 M HN 0.248 nan 8.290 nan 0.000 0.408 31 S N 0.986 116.617 115.700 -0.115 0.000 2.368 31 S HA -0.132 4.337 4.470 -0.002 0.000 0.225 31 S C 1.832 176.412 174.600 -0.033 0.000 1.030 31 S CA 1.176 59.341 58.200 -0.058 0.000 0.999 31 S CB -0.472 62.701 63.200 -0.046 0.000 0.844 31 S HN 0.447 nan 8.310 nan 0.000 0.459 32 L N 1.140 122.335 121.223 -0.046 0.000 2.046 32 L HA -0.066 4.273 4.340 -0.002 0.000 0.208 32 L C 2.011 178.877 176.870 -0.007 0.000 1.077 32 L CA 1.378 56.196 54.840 -0.037 0.000 0.747 32 L CB -0.240 41.778 42.059 -0.070 0.000 0.896 32 L HN 0.283 nan 8.230 nan 0.000 0.432 33 I N -0.411 120.166 120.570 0.012 0.000 2.252 33 I HA -0.317 3.852 4.170 -0.002 0.000 0.245 33 I C 2.256 178.412 176.117 0.065 0.000 1.102 33 I CA 1.432 62.763 61.300 0.051 0.000 1.385 33 I CB -0.098 37.957 38.000 0.092 0.000 1.064 33 I HN 0.251 nan 8.210 nan 0.000 0.414 34 I N 0.460 121.063 120.570 0.054 0.000 2.406 34 I HA -0.207 3.962 4.170 -0.002 0.000 0.249 34 I C 1.898 178.057 176.117 0.069 0.000 1.122 34 I CA 1.074 62.417 61.300 0.072 0.000 1.431 34 I CB -0.252 37.782 38.000 0.057 0.000 1.087 34 I HN 0.253 nan 8.210 nan 0.000 0.424 35 N N -0.263 118.469 118.700 0.053 0.000 2.405 35 N HA 0.026 4.765 4.740 -0.002 0.000 0.175 35 N C 0.444 176.007 175.510 0.088 0.000 1.051 35 N CA 0.446 53.534 53.050 0.062 0.000 0.899 35 N CB 0.012 38.521 38.487 0.038 0.000 1.000 35 N HN 0.157 nan 8.380 nan 0.000 0.451 36 T N 1.698 116.299 114.554 0.079 0.000 2.870 36 T HA 0.063 4.412 4.350 -0.002 0.000 0.300 36 T C -0.073 174.736 174.700 0.183 0.000 0.989 36 T CA -0.361 61.804 62.100 0.109 0.000 1.139 36 T CB 0.291 69.192 68.868 0.054 0.000 0.920 36 T HN 0.001 nan 8.240 nan 0.000 0.537 37 F N 5.012 125.018 119.950 0.094 0.000 2.541 37 F HA 0.362 4.888 4.527 -0.001 0.000 0.378 37 F C -0.479 175.442 175.800 0.202 0.000 1.068 37 F CA -0.586 57.482 58.000 0.114 0.000 1.199 37 F CB -0.039 39.005 39.000 0.073 0.000 1.091 37 F HN 0.571 nan 8.300 nan 0.000 0.555 38 Y N 4.819 124.690 120.300 -0.714 0.000 2.252 38 Y HA 0.193 4.742 4.550 -0.002 0.000 0.318 38 Y C -0.136 175.506 175.900 -0.430 0.000 1.220 38 Y CA -0.629 57.211 58.100 -0.434 0.000 1.207 38 Y CB 0.768 39.142 38.460 -0.144 0.000 1.244 38 Y HN 0.507 nan 8.280 nan 0.000 0.404 39 S N 2.936 118.087 115.700 -0.914 0.000 2.436 39 S HA -0.082 4.387 4.470 -0.002 0.000 0.228 39 S C 0.947 175.247 174.600 -0.500 0.000 1.014 39 S CA 0.664 58.505 58.200 -0.599 0.000 0.950 39 S CB -0.158 62.814 63.200 -0.381 0.000 0.784 39 S HN 0.739 nan 8.310 nan 0.000 0.504 40 N N 1.561 119.755 118.700 -0.844 0.000 3.243 40 N HA 0.068 4.807 4.740 -0.002 0.000 0.310 40 N C 0.746 176.172 175.510 -0.141 0.000 1.313 40 N CA -0.080 52.711 53.050 -0.430 0.000 1.204 40 N CB 0.028 38.260 38.487 -0.425 0.000 1.483 40 N HN 0.287 nan 8.380 nan 0.000 0.553 41 K N 0.475 120.860 120.400 -0.025 0.000 2.217 41 K HA -0.157 4.162 4.320 -0.002 0.000 0.202 41 K C 1.719 178.420 176.600 0.167 0.000 1.051 41 K CA 0.946 57.308 56.287 0.125 0.000 0.952 41 K CB 0.111 32.674 32.500 0.105 0.000 0.736 41 K HN 0.563 nan 8.250 nan 0.000 0.453 42 E N 1.714 122.002 120.200 0.146 0.000 2.273 42 E HA -0.228 4.121 4.350 -0.002 0.000 0.198 42 E C 1.696 178.171 176.600 -0.208 0.000 1.002 42 E CA 1.356 57.782 56.400 0.043 0.000 0.828 42 E CB -0.711 29.106 29.700 0.195 0.000 0.747 42 E HN 0.481 nan 8.360 nan 0.000 0.491 43 I N -0.171 120.317 120.570 -0.137 0.000 2.916 43 I HA -0.115 4.054 4.170 -0.002 0.000 0.267 43 I C 2.205 178.161 176.117 -0.269 0.000 1.263 43 I CA 0.724 61.848 61.300 -0.293 0.000 1.471 43 I CB -0.952 36.952 38.000 -0.160 0.000 1.089 43 I HN 0.148 nan 8.210 nan 0.000 0.468 44 F N 0.573 120.401 119.950 -0.204 0.000 2.202 44 F HA -0.096 4.431 4.527 -0.001 0.000 0.301 44 F C 1.901 177.579 175.800 -0.204 0.000 1.082 44 F CA 1.203 59.076 58.000 -0.211 0.000 1.313 44 F CB -1.064 37.779 39.000 -0.262 0.000 1.024 44 F HN 0.191 nan 8.300 nan 0.000 0.495 45 L N 1.192 121.503 121.223 -1.520 0.000 2.131 45 L HA 0.059 4.398 4.340 -0.002 0.000 0.206 45 L C 2.723 179.300 176.870 -0.488 0.000 1.087 45 L CA 1.487 55.628 54.840 -1.166 0.000 0.767 45 L CB -0.932 40.425 42.059 -1.170 0.000 0.917 45 L HN 0.281 nan 8.230 nan 0.000 0.441 46 R N -0.595 119.655 120.500 -0.416 0.000 2.091 46 R HA -0.167 4.172 4.340 -0.002 0.000 0.238 46 R C 1.930 178.129 176.300 -0.169 0.000 1.136 46 R CA 1.590 57.552 56.100 -0.230 0.000 0.959 46 R CB -0.135 30.015 30.300 -0.251 0.000 0.856 46 R HN 0.368 nan 8.270 nan 0.000 0.437 47 E N 0.808 120.898 120.200 -0.183 0.000 2.072 47 E HA -0.152 4.197 4.350 -0.002 0.000 0.191 47 E C 2.135 178.683 176.600 -0.087 0.000 0.985 47 E CA 0.970 57.302 56.400 -0.114 0.000 0.801 47 E CB -0.187 29.454 29.700 -0.098 0.000 0.750 47 E HN 0.428 nan 8.360 nan 0.000 0.452 48 L N 0.336 121.498 121.223 -0.102 0.000 2.056 48 L HA -0.084 4.255 4.340 -0.002 0.000 0.207 48 L C 2.538 179.375 176.870 -0.054 0.000 1.078 48 L CA 0.763 55.570 54.840 -0.056 0.000 0.749 48 L CB -0.343 41.692 42.059 -0.039 0.000 0.901 48 L HN 0.074 nan 8.230 nan 0.000 0.433 49 I N -0.758 119.767 120.570 -0.075 0.000 2.361 49 I HA -0.295 3.874 4.170 -0.002 0.000 0.251 49 I C 2.820 178.921 176.117 -0.026 0.000 1.133 49 I CA 1.316 62.587 61.300 -0.048 0.000 1.413 49 I CB -0.193 37.775 38.000 -0.053 0.000 1.073 49 I HN 0.258 nan 8.210 nan 0.000 0.424 50 S N 1.113 116.792 115.700 -0.035 0.000 2.383 50 S HA -0.159 4.310 4.470 -0.002 0.000 0.227 50 S C 1.848 176.434 174.600 -0.023 0.000 1.026 50 S CA 1.487 59.677 58.200 -0.017 0.000 0.981 50 S CB -0.223 62.961 63.200 -0.026 0.000 0.818 50 S HN 0.388 nan 8.310 nan 0.000 0.472 51 N N 1.526 120.205 118.700 -0.034 0.000 2.120 51 N HA -0.000 4.739 4.740 -0.002 0.000 0.188 51 N C 1.970 177.447 175.510 -0.056 0.000 1.024 51 N CA 1.525 54.551 53.050 -0.041 0.000 0.852 51 N CB -0.862 37.607 38.487 -0.031 0.000 1.003 51 N HN 0.383 nan 8.380 nan 0.000 0.424 52 S N 0.042 115.709 115.700 -0.056 0.000 2.356 52 S HA -0.146 4.323 4.470 -0.002 0.000 0.223 52 S C 2.087 176.614 174.600 -0.121 0.000 1.032 52 S CA 1.306 59.455 58.200 -0.085 0.000 1.005 52 S CB -0.532 62.626 63.200 -0.070 0.000 0.867 52 S HN 0.422 nan 8.310 nan 0.000 0.449 53 S N 1.517 117.181 115.700 -0.059 0.000 2.365 53 S HA -0.215 4.254 4.470 -0.002 0.000 0.225 53 S C 1.496 176.090 174.600 -0.010 0.000 1.039 53 S CA 1.791 59.989 58.200 -0.003 0.000 1.033 53 S CB -0.725 62.557 63.200 0.137 0.000 0.887 53 S HN 0.414 nan 8.310 nan 0.000 0.447 54 D N 1.375 121.768 120.400 -0.012 0.000 2.133 54 D HA -0.065 4.574 4.640 -0.002 0.000 0.195 54 D C 2.208 178.479 176.300 -0.049 0.000 0.997 54 D CA 1.456 55.444 54.000 -0.019 0.000 0.840 54 D CB -0.748 40.034 40.800 -0.030 0.000 0.947 54 D HN 0.528 nan 8.370 nan 0.000 0.452 55 A N 0.222 122.991 122.820 -0.085 0.000 1.969 55 A HA -0.071 4.248 4.320 -0.002 0.000 0.218 55 A C 2.357 179.859 177.584 -0.136 0.000 1.169 55 A CA 0.771 52.749 52.037 -0.098 0.000 0.635 55 A CB -0.617 18.319 19.000 -0.107 0.000 0.810 55 A HN 0.202 nan 8.150 nan 0.000 0.445 56 L N -0.623 120.457 121.223 -0.238 0.000 2.109 56 L HA -0.135 4.204 4.340 -0.002 0.000 0.207 56 L C 1.966 178.746 176.870 -0.150 0.000 1.086 56 L CA 1.102 55.715 54.840 -0.378 0.000 0.760 56 L CB -0.530 40.909 42.059 -1.032 0.000 0.910 56 L HN 0.247 nan 8.230 nan 0.000 0.437 57 D N 0.434 120.828 120.400 -0.009 0.000 2.123 57 D HA -0.186 4.453 4.640 -0.002 0.000 0.196 57 D C 2.165 178.522 176.300 0.095 0.000 0.992 57 D CA 1.260 55.337 54.000 0.128 0.000 0.833 57 D CB -0.037 40.828 40.800 0.110 0.000 0.954 57 D HN 0.269 nan 8.370 nan 0.000 0.455 58 K N -0.062 120.361 120.400 0.038 0.000 2.025 58 K HA -0.096 4.223 4.320 -0.002 0.000 0.207 58 K C 2.115 178.757 176.600 0.071 0.000 1.049 58 K CA 0.485 56.808 56.287 0.060 0.000 0.933 58 K CB -0.130 32.382 32.500 0.019 0.000 0.714 58 K HN 0.050 nan 8.250 nan 0.000 0.438 59 I N 1.582 122.153 120.570 0.002 0.000 2.286 59 I HA -0.221 3.948 4.170 -0.002 0.000 0.248 59 I C 2.310 178.434 176.117 0.011 0.000 1.115 59 I CA 1.307 62.593 61.300 -0.024 0.000 1.392 59 I CB -0.166 37.783 38.000 -0.086 0.000 1.065 59 I HN 0.041 nan 8.210 nan 0.000 0.418 60 R N -1.020 119.510 120.500 0.049 0.000 2.073 60 R HA -0.260 4.079 4.340 -0.002 0.000 0.234 60 R C 2.476 178.824 176.300 0.081 0.000 1.134 60 R CA 1.945 58.091 56.100 0.076 0.000 0.952 60 R CB -0.661 29.724 30.300 0.143 0.000 0.850 60 R HN 0.444 nan 8.270 nan 0.000 0.433 61 Y N 1.726 122.035 120.300 0.014 0.000 2.128 61 Y HA -0.231 4.318 4.550 -0.002 0.000 0.284 61 Y C 1.899 177.799 175.900 0.001 0.000 1.154 61 Y CA 2.128 60.233 58.100 0.009 0.000 1.149 61 Y CB -0.117 38.349 38.460 0.009 0.000 0.976 61 Y HN 0.181 nan 8.280 nan 0.000 0.505 62 E N -0.641 119.558 120.200 -0.001 0.000 2.118 62 E HA -0.222 4.127 4.350 -0.002 0.000 0.195 62 E C 2.311 178.838 176.600 -0.122 0.000 0.992 62 E CA 1.585 57.937 56.400 -0.080 0.000 0.804 62 E CB -0.335 29.360 29.700 -0.007 0.000 0.741 62 E HN 0.576 nan 8.360 nan 0.000 0.458 63 S N 0.880 116.530 115.700 -0.084 0.000 2.447 63 S HA -0.065 4.404 4.470 -0.002 0.000 0.233 63 S C 2.012 176.554 174.600 -0.096 0.000 1.006 63 S CA 0.432 58.589 58.200 -0.073 0.000 0.957 63 S CB -0.347 62.827 63.200 -0.043 0.000 0.773 63 S HN 0.192 nan 8.310 nan 0.000 0.507 64 L N 1.625 122.757 121.223 -0.152 0.000 2.265 64 L HA -0.038 4.301 4.340 -0.002 0.000 0.215 64 L C 2.697 179.475 176.870 -0.154 0.000 1.117 64 L CA 1.592 56.338 54.840 -0.157 0.000 0.782 64 L CB -0.814 41.104 42.059 -0.236 0.000 0.914 64 L HN 0.687 nan 8.230 nan 0.000 0.441 65 T N -6.350 108.099 114.554 -0.176 0.000 2.975 65 T HA 0.075 4.424 4.350 -0.002 0.000 0.257 65 T C 0.227 174.876 174.700 -0.085 0.000 1.003 65 T CA -0.283 61.740 62.100 -0.128 0.000 0.932 65 T CB 0.403 69.183 68.868 -0.148 0.000 1.087 65 T HN 0.021 nan 8.240 nan 0.000 0.512 66 D N 1.459 121.810 120.400 -0.081 0.000 2.336 66 D HA 0.389 5.028 4.640 -0.002 0.000 0.248 66 D C -2.486 173.785 176.300 -0.048 0.000 1.326 66 D CA -2.223 51.745 54.000 -0.053 0.000 0.973 66 D CB 2.064 42.838 40.800 -0.044 0.000 1.255 66 D HN -0.116 nan 8.370 nan 0.000 0.558 67 P HA -0.095 nan 4.420 nan 0.000 0.222 67 P C 1.343 178.626 177.300 -0.029 0.000 1.147 67 P CA 0.822 63.902 63.100 -0.034 0.000 0.790 67 P CB 0.229 31.913 31.700 -0.028 0.000 0.780 68 S N -0.580 115.104 115.700 -0.027 0.000 2.474 68 S HA -0.106 4.363 4.470 -0.002 0.000 0.235 68 S C 1.777 176.360 174.600 -0.028 0.000 0.997 68 S CA 0.699 58.886 58.200 -0.023 0.000 0.949 68 S CB -0.854 62.335 63.200 -0.017 0.000 0.766 68 S HN 0.042 nan 8.310 nan 0.000 0.517 69 K N 1.345 121.724 120.400 -0.035 0.000 2.286 69 K HA 0.018 4.337 4.320 -0.002 0.000 0.203 69 K C 1.452 178.020 176.600 -0.053 0.000 1.045 69 K CA 0.928 57.187 56.287 -0.047 0.000 0.935 69 K CB -0.549 31.920 32.500 -0.052 0.000 0.737 69 K HN 0.527 nan 8.250 nan 0.000 0.460 70 L N 0.718 121.915 121.223 -0.043 0.000 2.653 70 L HA 0.034 4.373 4.340 -0.002 0.000 0.231 70 L C 0.938 177.787 176.870 -0.034 0.000 1.153 70 L CA -0.208 54.607 54.840 -0.042 0.000 0.933 70 L CB -0.038 42.001 42.059 -0.034 0.000 1.175 70 L HN -0.092 nan 8.230 nan 0.000 0.473 71 D N 0.446 120.829 120.400 -0.029 0.000 2.221 71 D HA -0.148 4.491 4.640 -0.002 0.000 0.204 71 D C 2.101 178.387 176.300 -0.023 0.000 0.982 71 D CA 1.592 55.580 54.000 -0.021 0.000 0.857 71 D CB 0.110 40.900 40.800 -0.017 0.000 0.934 71 D HN 0.352 nan 8.370 nan 0.000 0.475 72 S N -0.770 114.910 115.700 -0.032 0.000 2.650 72 S HA 0.381 4.850 4.470 -0.002 0.000 0.219 72 S C 0.938 175.515 174.600 -0.038 0.000 0.960 72 S CA 0.106 58.286 58.200 -0.033 0.000 0.925 72 S CB 0.449 63.623 63.200 -0.042 0.000 0.775 72 S HN 0.253 nan 8.310 nan 0.000 0.525 73 G N 0.821 109.598 108.800 -0.039 0.000 2.404 73 G HA2 0.107 4.066 3.960 -0.002 0.000 0.230 73 G HA3 0.107 4.066 3.960 -0.002 0.000 0.230 73 G C -0.176 174.694 174.900 -0.050 0.000 1.516 73 G CA -0.860 44.214 45.100 -0.043 0.000 1.026 73 G HN 0.097 nan 8.290 nan 0.000 0.660 74 K N 0.350 120.732 120.400 -0.031 0.000 2.243 74 K HA 0.054 4.373 4.320 -0.002 0.000 0.201 74 K C 0.822 177.406 176.600 -0.027 0.000 1.051 74 K CA 0.509 56.783 56.287 -0.023 0.000 0.970 74 K CB 0.438 32.935 32.500 -0.004 0.000 0.755 74 K HN 0.599 nan 8.250 nan 0.000 0.465 75 E N 1.547 121.725 120.200 -0.037 0.000 2.316 75 E HA 0.149 4.498 4.350 -0.002 0.000 0.275 75 E C -0.736 175.771 176.600 -0.154 0.000 1.029 75 E CA -0.097 56.288 56.400 -0.025 0.000 0.871 75 E CB 0.826 30.556 29.700 0.050 0.000 1.022 75 E HN 0.087 nan 8.360 nan 0.000 0.418 76 L N 5.988 127.180 121.223 -0.052 0.000 2.295 76 L HA 0.409 4.748 4.340 -0.002 0.000 0.281 76 L C 0.032 176.922 176.870 0.033 0.000 1.018 76 L CA -0.488 54.298 54.840 -0.090 0.000 0.841 76 L CB 0.145 42.237 42.059 0.055 0.000 1.218 76 L HN 0.601 nan 8.230 nan 0.000 0.424 77 H N 2.621 121.692 119.070 0.002 0.000 2.990 77 H HA 0.625 5.180 4.556 -0.002 0.000 0.336 77 H C -1.526 173.796 175.328 -0.010 0.000 1.306 77 H CA -1.092 54.984 56.048 0.048 0.000 1.118 77 H CB 2.191 32.000 29.762 0.077 0.000 1.856 77 H HN 0.325 nan 8.280 nan 0.000 0.538 78 I N 1.692 122.429 120.570 0.279 0.000 2.436 78 I HA 0.258 4.427 4.170 -0.002 0.000 0.289 78 I C -0.786 175.384 176.117 0.088 0.000 1.010 78 I CA -0.469 60.921 61.300 0.151 0.000 1.098 78 I CB 1.870 39.914 38.000 0.075 0.000 1.266 78 I HN 0.496 nan 8.210 nan 0.000 0.434 79 N N 6.503 125.216 118.700 0.021 0.000 2.361 79 N HA 0.656 5.395 4.740 -0.002 0.000 0.302 79 N C -1.356 174.052 175.510 -0.169 0.000 1.074 79 N CA -0.796 52.198 53.050 -0.094 0.000 0.850 79 N CB 2.218 40.535 38.487 -0.283 0.000 1.228 79 N HN 0.340 nan 8.380 nan 0.000 0.491 80 L N 3.034 124.164 121.223 -0.154 0.000 2.305 80 L HA 0.554 4.893 4.340 -0.002 0.000 0.284 80 L C -0.808 175.937 176.870 -0.207 0.000 1.013 80 L CA -0.576 54.188 54.840 -0.127 0.000 0.819 80 L CB 1.085 43.130 42.059 -0.024 0.000 1.227 80 L HN 0.451 nan 8.230 nan 0.000 0.417 81 I N 5.205 125.632 120.570 -0.239 0.000 2.437 81 I HA 0.323 4.492 4.170 -0.002 0.000 0.279 81 I C -2.344 173.729 176.117 -0.073 0.000 1.028 81 I CA -1.801 59.360 61.300 -0.232 0.000 1.142 81 I CB 1.837 39.589 38.000 -0.415 0.000 1.266 81 I HN 0.310 nan 8.210 nan 0.000 0.461 82 P HA 0.191 nan 4.420 nan 0.000 0.284 82 P C -0.987 176.329 177.300 0.026 0.000 1.253 82 P CA -0.457 62.657 63.100 0.024 0.000 0.800 82 P CB 1.284 33.015 31.700 0.052 0.000 0.961 83 N N 2.424 121.133 118.700 0.016 0.000 2.577 83 N HA 0.107 4.846 4.740 -0.002 0.000 0.275 83 N C 0.504 176.027 175.510 0.022 0.000 1.091 83 N CA -0.316 52.747 53.050 0.022 0.000 0.843 83 N CB 1.015 39.509 38.487 0.013 0.000 1.295 83 N HN 0.168 nan 8.380 nan 0.000 0.530 84 K N 1.514 121.930 120.400 0.027 0.000 2.211 84 K HA -0.108 4.210 4.320 -0.002 0.000 0.203 84 K C 1.098 177.714 176.600 0.026 0.000 1.050 84 K CA 1.262 57.565 56.287 0.025 0.000 0.945 84 K CB 0.389 32.903 32.500 0.023 0.000 0.732 84 K HN 0.431 nan 8.250 nan 0.000 0.451 85 Q N 0.873 120.689 119.800 0.028 0.000 2.079 85 Q HA -0.125 4.214 4.340 -0.002 0.000 0.200 85 Q C 1.168 177.189 176.000 0.036 0.000 0.974 85 Q CA 1.470 57.291 55.803 0.029 0.000 0.840 85 Q CB 0.079 28.835 28.738 0.029 0.000 0.898 85 Q HN 0.238 nan 8.270 nan 0.000 0.430 86 D N -0.690 119.733 120.400 0.038 0.000 2.350 86 D HA 0.043 4.682 4.640 -0.002 0.000 0.213 86 D C -0.208 176.127 176.300 0.058 0.000 1.031 86 D CA 0.060 54.092 54.000 0.054 0.000 0.861 86 D CB 0.166 40.997 40.800 0.052 0.000 0.926 86 D HN 0.109 nan 8.370 nan 0.000 0.520 87 R N 0.884 121.407 120.500 0.038 0.000 3.267 87 R HA -0.158 4.181 4.340 -0.002 0.000 0.254 87 R C -1.008 175.297 176.300 0.008 0.000 0.993 87 R CA 0.890 57.010 56.100 0.033 0.000 0.670 87 R CB -2.179 28.149 30.300 0.047 0.000 1.125 87 R HN 0.318 nan 8.270 nan 0.000 0.434 88 T N -1.718 112.820 114.554 -0.026 0.000 2.876 88 T HA 0.615 4.964 4.350 -0.002 0.000 0.289 88 T C -0.519 174.143 174.700 -0.063 0.000 1.014 88 T CA -1.129 60.911 62.100 -0.101 0.000 0.986 88 T CB 2.272 71.031 68.868 -0.181 0.000 1.021 88 T HN 0.156 nan 8.240 nan 0.000 0.458 89 L N 2.230 123.409 121.223 -0.073 0.000 2.325 89 L HA 0.692 5.031 4.340 -0.002 0.000 0.281 89 L C -0.541 176.292 176.870 -0.063 0.000 1.004 89 L CA 0.014 54.839 54.840 -0.025 0.000 0.823 89 L CB 1.674 43.769 42.059 0.059 0.000 1.236 89 L HN 0.948 nan 8.230 nan 0.000 0.415 90 T N 6.125 120.632 114.554 -0.078 0.000 2.797 90 T HA 0.642 4.991 4.350 -0.002 0.000 0.279 90 T C -0.416 174.229 174.700 -0.092 0.000 0.991 90 T CA -0.110 61.935 62.100 -0.091 0.000 0.979 90 T CB 1.028 69.828 68.868 -0.113 0.000 0.943 90 T HN 0.350 nan 8.240 nan 0.000 0.444 91 I N 3.177 123.710 120.570 -0.062 0.000 2.339 91 I HA 0.463 4.632 4.170 -0.002 0.000 0.290 91 I C -0.369 175.713 176.117 -0.058 0.000 0.994 91 I CA -0.584 60.680 61.300 -0.060 0.000 1.191 91 I CB 1.565 39.546 38.000 -0.030 0.000 1.343 91 I HN 0.303 nan 8.210 nan 0.000 0.458 92 V N 5.031 124.903 119.914 -0.070 0.000 2.680 92 V HA 0.637 4.756 4.120 -0.002 0.000 0.309 92 V C -0.803 175.290 176.094 -0.002 0.000 1.052 92 V CA -0.619 61.657 62.300 -0.040 0.000 0.908 92 V CB 1.991 33.784 31.823 -0.050 0.000 1.001 92 V HN 0.887 nan 8.190 nan 0.000 0.431 93 D N 0.668 121.057 120.400 -0.018 0.000 2.547 93 D HA 0.528 5.166 4.640 -0.002 0.000 0.231 93 D C -0.006 176.238 176.300 -0.094 0.000 1.099 93 D CA -0.448 53.526 54.000 -0.043 0.000 0.901 93 D CB 2.005 42.749 40.800 -0.094 0.000 1.478 93 D HN 0.516 nan 8.370 nan 0.000 0.471 94 T N -1.582 112.858 114.554 -0.191 0.000 3.268 94 T HA 0.551 4.900 4.350 -0.002 0.000 0.258 94 T C 0.868 175.444 174.700 -0.206 0.000 0.966 94 T CA -0.542 61.428 62.100 -0.218 0.000 0.952 94 T CB -0.190 68.464 68.868 -0.357 0.000 1.132 94 T HN 0.546 nan 8.240 nan 0.000 0.536 95 G N 0.776 109.464 108.800 -0.186 0.000 2.489 95 G HA2 0.451 4.410 3.960 -0.002 0.000 0.271 95 G HA3 0.451 4.410 3.960 -0.002 0.000 0.271 95 G C 0.799 175.611 174.900 -0.146 0.000 1.427 95 G CA -0.800 44.191 45.100 -0.182 0.000 1.057 95 G HN 0.437 nan 8.290 nan 0.000 0.532 96 I N -0.187 120.305 120.570 -0.130 0.000 2.756 96 I HA 0.167 4.336 4.170 -0.002 0.000 0.262 96 I C 1.401 177.428 176.117 -0.150 0.000 1.225 96 I CA 1.404 62.609 61.300 -0.159 0.000 1.472 96 I CB -0.541 37.394 38.000 -0.108 0.000 1.094 96 I HN 0.923 nan 8.210 nan 0.000 0.454 97 G N 1.000 109.763 108.800 -0.062 0.000 2.828 97 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.463 97 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.463 97 G C -0.533 174.442 174.900 0.125 0.000 1.394 97 G CA -0.242 44.865 45.100 0.011 0.000 0.862 97 G HN 0.231 nan 8.290 nan 0.000 0.540 98 M N 0.677 120.347 119.600 0.117 0.000 2.501 98 M HA 0.487 4.966 4.480 -0.002 0.000 0.293 98 M C 0.736 177.056 176.300 0.033 0.000 1.192 98 M CA -0.397 54.932 55.300 0.048 0.000 0.886 98 M CB 2.640 35.191 32.600 -0.082 0.000 1.710 98 M HN 1.089 nan 8.290 nan 0.000 0.457 99 T N -1.963 112.516 114.554 -0.126 0.000 2.788 99 T HA 0.255 4.604 4.350 -0.002 0.000 0.287 99 T C 0.920 175.511 174.700 -0.182 0.000 1.007 99 T CA -0.601 61.414 62.100 -0.141 0.000 1.005 99 T CB 1.332 70.050 68.868 -0.249 0.000 1.012 99 T HN 0.833 nan 8.240 nan 0.000 0.530 100 K N 0.360 120.571 120.400 -0.315 0.000 2.063 100 K HA -0.134 4.185 4.320 -0.002 0.000 0.208 100 K C 2.437 178.847 176.600 -0.316 0.000 1.048 100 K CA 1.350 57.283 56.287 -0.590 0.000 0.928 100 K CB -0.869 31.079 32.500 -0.920 0.000 0.713 100 K HN 0.733 nan 8.250 nan 0.000 0.442 101 A N 1.610 124.298 122.820 -0.220 0.000 1.902 101 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 101 A C 1.732 179.222 177.584 -0.157 0.000 1.181 101 A CA 2.013 53.956 52.037 -0.156 0.000 0.623 101 A CB -0.587 18.344 19.000 -0.115 0.000 0.818 101 A HN 0.394 nan 8.150 nan 0.000 0.443 102 D N -0.014 120.285 120.400 -0.170 0.000 2.097 102 D HA -0.123 4.516 4.640 -0.002 0.000 0.195 102 D C 1.989 178.163 176.300 -0.210 0.000 0.989 102 D CA 1.015 54.913 54.000 -0.168 0.000 0.827 102 D CB -0.368 40.334 40.800 -0.164 0.000 0.966 102 D HN 0.428 nan 8.370 nan 0.000 0.456 103 L N 0.492 121.580 121.223 -0.225 0.000 2.012 103 L HA -0.173 4.166 4.340 -0.002 0.000 0.210 103 L C 2.547 179.273 176.870 -0.241 0.000 1.073 103 L CA 0.863 55.544 54.840 -0.264 0.000 0.748 103 L CB -0.250 41.725 42.059 -0.140 0.000 0.891 103 L HN 0.036 nan 8.230 nan 0.000 0.431 104 I N -0.560 119.893 120.570 -0.194 0.000 2.315 104 I HA -0.248 3.921 4.170 -0.002 0.000 0.248 104 I C 1.017 177.062 176.117 -0.121 0.000 1.117 104 I CA 0.892 62.076 61.300 -0.193 0.000 1.404 104 I CB -0.237 37.573 38.000 -0.316 0.000 1.071 104 I HN 0.276 nan 8.210 nan 0.000 0.419 105 N N 3.444 122.074 118.700 -0.116 0.000 3.243 105 N HA -0.006 4.733 4.740 -0.002 0.000 0.310 105 N C -0.564 174.897 175.510 -0.081 0.000 1.313 105 N CA 0.220 53.231 53.050 -0.064 0.000 1.204 105 N CB -0.265 38.186 38.487 -0.060 0.000 1.483 105 N HN 0.308 nan 8.380 nan 0.000 0.553 106 N N 0.715 119.364 118.700 -0.086 0.000 2.740 106 N HA -0.208 4.531 4.740 -0.002 0.000 0.248 106 N C -0.196 175.175 175.510 -0.231 0.000 1.062 106 N CA 0.339 53.357 53.050 -0.054 0.000 0.704 106 N CB -1.354 37.186 38.487 0.089 0.000 0.968 106 N HN 0.444 nan 8.380 nan 0.000 0.547 107 L N -2.022 118.948 121.223 -0.423 0.000 3.678 107 L HA -0.251 4.088 4.340 -0.002 0.000 0.425 107 L C 1.278 177.944 176.870 -0.339 0.000 1.240 107 L CA 1.206 55.716 54.840 -0.551 0.000 0.876 107 L CB -2.155 39.293 42.059 -1.019 0.000 1.766 107 L HN 0.641 nan 8.230 nan 0.000 0.917 108 G N -1.667 107.001 108.800 -0.221 0.000 2.198 108 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.260 108 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.260 108 G C 0.364 175.203 174.900 -0.102 0.000 1.025 108 G CA 0.975 45.990 45.100 -0.143 0.000 0.769 108 G HN 1.057 nan 8.290 nan 0.000 0.507 109 T N -2.201 112.304 114.554 -0.082 0.000 2.938 109 T HA 0.711 5.060 4.350 -0.002 0.000 0.285 109 T C 0.872 175.573 174.700 0.000 0.000 1.028 109 T CA -0.562 61.520 62.100 -0.029 0.000 1.005 109 T CB 1.769 70.646 68.868 0.014 0.000 1.157 109 T HN 1.078 nan 8.240 nan 0.000 0.550 110 I N -0.566 120.015 120.570 0.019 0.000 2.541 110 I HA 0.614 4.783 4.170 -0.002 0.000 0.295 110 I C 1.419 177.562 176.117 0.044 0.000 1.137 110 I CA -1.112 60.203 61.300 0.026 0.000 1.256 110 I CB -0.216 37.797 38.000 0.022 0.000 1.648 110 I HN 0.700 nan 8.210 nan 0.000 0.570 111 A N 3.184 126.036 122.820 0.054 0.000 1.969 111 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 111 A C 2.419 180.013 177.584 0.018 0.000 1.169 111 A CA 1.431 53.502 52.037 0.056 0.000 0.635 111 A CB -0.197 18.851 19.000 0.080 0.000 0.810 111 A HN 0.703 nan 8.150 nan 0.000 0.445 112 K N 0.556 120.970 120.400 0.023 0.000 2.002 112 K HA -0.173 4.146 4.320 -0.002 0.000 0.209 112 K C 2.280 178.891 176.600 0.018 0.000 1.048 112 K CA 2.032 58.328 56.287 0.014 0.000 0.930 112 K CB -0.238 32.275 32.500 0.023 0.000 0.714 112 K HN 0.581 nan 8.250 nan 0.000 0.438 113 S N -0.602 115.116 115.700 0.030 0.000 2.406 113 S HA -0.022 4.447 4.470 -0.002 0.000 0.228 113 S C 2.167 176.803 174.600 0.060 0.000 1.020 113 S CA 0.781 59.003 58.200 0.037 0.000 0.965 113 S CB -0.458 62.765 63.200 0.038 0.000 0.798 113 S HN 0.480 nan 8.310 nan 0.000 0.488 114 G N 1.447 110.292 108.800 0.075 0.000 2.408 114 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.217 114 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.217 114 G C 1.449 176.413 174.900 0.106 0.000 1.150 114 G CA 1.265 46.443 45.100 0.130 0.000 0.776 114 G HN 0.532 nan 8.290 nan 0.000 0.542 115 T N 0.475 115.062 114.554 0.054 0.000 2.720 115 T HA -0.108 4.241 4.350 -0.002 0.000 0.268 115 T C 2.201 176.898 174.700 -0.004 0.000 1.037 115 T CA 1.515 63.639 62.100 0.039 0.000 1.144 115 T CB -0.152 68.701 68.868 -0.025 0.000 0.864 115 T HN 0.349 nan 8.240 nan 0.000 0.444 116 K N 1.027 121.420 120.400 -0.012 0.000 2.020 116 K HA -0.128 4.191 4.320 -0.002 0.000 0.212 116 K C 2.529 179.092 176.600 -0.061 0.000 1.050 116 K CA 1.533 57.799 56.287 -0.034 0.000 0.929 116 K CB -0.384 32.109 32.500 -0.011 0.000 0.714 116 K HN 0.296 nan 8.250 nan 0.000 0.443 117 A N 0.613 123.422 122.820 -0.019 0.000 1.933 117 A HA -0.158 4.161 4.320 -0.002 0.000 0.218 117 A C 1.961 179.314 177.584 -0.383 0.000 1.175 117 A CA 1.239 53.255 52.037 -0.035 0.000 0.628 117 A CB -0.729 18.380 19.000 0.182 0.000 0.814 117 A HN 0.537 nan 8.150 nan 0.000 0.444 118 F N -0.017 119.463 119.950 -0.783 0.000 2.186 118 F HA -0.062 4.464 4.527 -0.002 0.000 0.299 118 F C 2.127 177.503 175.800 -0.707 0.000 1.090 118 F CA 1.667 58.823 58.000 -1.407 0.000 1.307 118 F CB -0.395 38.137 39.000 -0.780 0.000 1.019 118 F HN 0.170 nan 8.300 nan 0.000 0.489 119 M N -0.214 119.129 119.600 -0.429 0.000 2.254 119 M HA -0.137 4.342 4.480 -0.002 0.000 0.265 119 M C 2.022 178.123 176.300 -0.332 0.000 1.066 119 M CA 1.406 56.435 55.300 -0.451 0.000 1.123 119 M CB -0.271 32.155 32.600 -0.290 0.000 1.388 119 M HN 0.120 nan 8.290 nan 0.000 0.425 120 E N 0.367 120.423 120.200 -0.240 0.000 2.051 120 E HA -0.191 4.158 4.350 -0.002 0.000 0.192 120 E C 2.045 178.550 176.600 -0.158 0.000 0.991 120 E CA 1.347 57.654 56.400 -0.156 0.000 0.799 120 E CB -0.241 29.405 29.700 -0.089 0.000 0.748 120 E HN 0.514 nan 8.360 nan 0.000 0.449 121 A N 1.393 124.091 122.820 -0.203 0.000 1.927 121 A HA -0.231 4.088 4.320 -0.002 0.000 0.220 121 A C 2.201 179.706 177.584 -0.132 0.000 1.185 121 A CA 1.367 53.347 52.037 -0.096 0.000 0.639 121 A CB -0.776 18.217 19.000 -0.012 0.000 0.820 121 A HN 0.143 nan 8.150 nan 0.000 0.451 122 L N -1.471 119.565 121.223 -0.311 0.000 1.976 122 L HA -0.260 4.079 4.340 -0.002 0.000 0.209 122 L C 3.411 180.178 176.870 -0.171 0.000 1.071 122 L CA 1.882 56.544 54.840 -0.295 0.000 0.746 122 L CB -1.318 40.440 42.059 -0.501 0.000 0.890 122 L HN 0.626 nan 8.230 nan 0.000 0.432 123 Q N 0.405 120.103 119.800 -0.170 0.000 2.103 123 Q HA -0.280 4.059 4.340 -0.002 0.000 0.213 123 Q C 1.978 177.940 176.000 -0.064 0.000 1.008 123 Q CA 2.316 58.056 55.803 -0.104 0.000 0.879 123 Q CB -1.467 27.212 28.738 -0.099 0.000 0.946 123 Q HN 0.632 nan 8.270 nan 0.000 0.413 124 A N -0.674 122.114 122.820 -0.054 0.000 2.281 124 A HA 0.487 4.806 4.320 -0.002 0.000 0.231 124 A C 1.918 179.502 177.584 -0.000 0.000 1.317 124 A CA 1.013 53.039 52.037 -0.019 0.000 0.959 124 A CB -1.070 17.928 19.000 -0.004 0.000 0.900 124 A HN 1.964 nan 8.150 nan 0.000 0.497 125 G N -1.964 106.830 108.800 -0.010 0.000 2.195 125 G HA2 0.041 4.000 3.960 -0.002 0.000 0.246 125 G HA3 0.041 4.000 3.960 -0.002 0.000 0.246 125 G C 0.658 175.577 174.900 0.032 0.000 0.984 125 G CA 0.293 45.401 45.100 0.012 0.000 0.633 125 G HN 1.683 nan 8.290 nan 0.000 0.525 126 A N 0.491 123.334 122.820 0.037 0.000 2.409 126 A HA 0.514 4.833 4.320 -0.002 0.000 0.246 126 A C 0.625 178.245 177.584 0.060 0.000 1.099 126 A CA 0.943 53.034 52.037 0.090 0.000 0.789 126 A CB 0.163 19.253 19.000 0.150 0.000 1.053 126 A HN 1.036 nan 8.150 nan 0.000 0.503 127 D N -1.175 119.292 120.400 0.112 0.000 2.533 127 D HA 0.333 4.972 4.640 -0.002 0.000 0.247 127 D C 0.557 176.901 176.300 0.073 0.000 1.056 127 D CA -0.624 53.414 54.000 0.063 0.000 1.054 127 D CB 1.121 42.004 40.800 0.139 0.000 1.400 127 D HN 0.275 nan 8.370 nan 0.000 0.533 128 I N 0.640 121.090 120.570 -0.200 0.000 2.567 128 I HA -0.272 3.897 4.170 -0.002 0.000 0.257 128 I C 2.507 178.612 176.117 -0.020 0.000 1.184 128 I CA 1.486 62.690 61.300 -0.161 0.000 1.451 128 I CB -0.193 37.358 38.000 -0.748 0.000 1.089 128 I HN 0.463 nan 8.210 nan 0.000 0.441 129 S N 0.498 116.214 115.700 0.026 0.000 2.474 129 S HA -0.124 4.344 4.470 -0.002 0.000 0.235 129 S C 1.730 176.377 174.600 0.078 0.000 0.997 129 S CA 0.803 59.067 58.200 0.107 0.000 0.949 129 S CB -0.381 62.933 63.200 0.190 0.000 0.766 129 S HN 0.454 nan 8.310 nan 0.000 0.517 130 M N 0.675 120.370 119.600 0.159 0.000 2.494 130 M HA 0.380 4.859 4.480 -0.002 0.000 0.232 130 M C 1.659 178.020 176.300 0.101 0.000 1.137 130 M CA 0.037 55.423 55.300 0.144 0.000 1.012 130 M CB -0.323 32.439 32.600 0.269 0.000 1.567 130 M HN 0.333 nan 8.290 nan 0.000 0.486 131 I N 0.737 121.274 120.570 -0.055 0.000 2.236 131 I HA -0.278 3.891 4.170 -0.002 0.000 0.249 131 I C 2.134 178.092 176.117 -0.264 0.000 1.102 131 I CA 1.767 62.736 61.300 -0.552 0.000 1.365 131 I CB -0.118 37.541 38.000 -0.569 0.000 1.051 131 I HN 0.399 nan 8.210 nan 0.000 0.420 132 G N -0.497 108.197 108.800 -0.176 0.000 2.470 132 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.220 132 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.220 132 G C 1.425 176.203 174.900 -0.202 0.000 1.121 132 G CA 0.448 45.459 45.100 -0.148 0.000 0.766 132 G HN 0.544 nan 8.290 nan 0.000 0.553 133 Q N -0.732 118.859 119.800 -0.350 0.000 2.436 133 Q HA 0.048 4.387 4.340 -0.002 0.000 0.209 133 Q C 1.009 176.604 176.000 -0.674 0.000 0.965 133 Q CA 0.512 55.989 55.803 -0.543 0.000 0.910 133 Q CB -0.038 28.261 28.738 -0.733 0.000 0.980 133 Q HN 0.630 nan 8.270 nan 0.000 0.491 134 F N -1.025 118.857 119.950 -0.112 0.000 2.664 134 F HA 0.338 4.864 4.527 -0.001 0.000 0.303 134 F C 1.394 177.151 175.800 -0.072 0.000 1.092 134 F CA 0.210 58.162 58.000 -0.079 0.000 1.305 134 F CB 0.577 39.530 39.000 -0.077 0.000 1.054 134 F HN 0.044 nan 8.300 nan 0.000 0.565 135 G N 0.703 109.509 108.800 0.009 0.000 2.162 135 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.260 135 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.260 135 G C 0.550 175.486 174.900 0.059 0.000 0.976 135 G CA 0.517 45.629 45.100 0.020 0.000 0.655 135 G HN 0.659 nan 8.290 nan 0.000 0.533 136 V N -2.632 117.321 119.914 0.065 0.000 2.991 136 V HA 0.721 4.840 4.120 -0.002 0.000 0.355 136 V C 1.743 177.919 176.094 0.138 0.000 1.384 136 V CA 0.970 63.376 62.300 0.177 0.000 1.171 136 V CB 0.080 32.004 31.823 0.168 0.000 1.190 136 V HN 0.774 nan 8.190 nan 0.000 0.540 137 G N 0.482 109.298 108.800 0.026 0.000 2.443 137 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.219 137 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.219 137 G C 1.095 175.984 174.900 -0.018 0.000 1.131 137 G CA 1.046 46.130 45.100 -0.025 0.000 0.775 137 G HN 0.581 nan 8.290 nan 0.000 0.547 138 F N 1.252 121.104 119.950 -0.164 0.000 2.082 138 F HA -0.278 4.248 4.527 -0.002 0.000 0.298 138 F C 2.245 177.880 175.800 -0.276 0.000 1.091 138 F CA 1.656 59.469 58.000 -0.312 0.000 1.230 138 F CB -0.323 38.335 39.000 -0.571 0.000 0.983 138 F HN 0.243 nan 8.300 nan 0.000 0.485 139 Y N 0.412 120.661 120.300 -0.084 0.000 2.574 139 Y HA -0.102 4.447 4.550 -0.002 0.000 0.294 139 Y C 2.784 178.654 175.900 -0.049 0.000 1.142 139 Y CA 0.938 58.997 58.100 -0.068 0.000 1.314 139 Y CB -1.119 37.370 38.460 0.048 0.000 0.991 139 Y HN 0.241 nan 8.280 nan 0.000 0.555 140 S N -0.251 115.447 115.700 -0.003 0.000 2.500 140 S HA -0.193 4.276 4.470 -0.002 0.000 0.239 140 S C 2.209 176.763 174.600 -0.077 0.000 0.989 140 S CA 0.593 58.794 58.200 0.002 0.000 0.951 140 S CB -0.563 62.640 63.200 0.005 0.000 0.759 140 S HN 0.390 nan 8.310 nan 0.000 0.523 141 A N 1.004 123.652 122.820 -0.285 0.000 1.948 141 A HA -0.073 4.246 4.320 -0.002 0.000 0.220 141 A C 1.785 179.069 177.584 -0.500 0.000 1.177 141 A CA 1.447 53.204 52.037 -0.466 0.000 0.636 141 A CB -1.200 17.328 19.000 -0.787 0.000 0.815 141 A HN 0.680 nan 8.150 nan 0.000 0.449 142 Y N 0.018 120.210 120.300 -0.180 0.000 2.680 142 Y HA 0.030 4.580 4.550 -0.001 0.000 0.303 142 Y C 1.844 177.694 175.900 -0.083 0.000 1.166 142 Y CA 0.490 58.534 58.100 -0.094 0.000 1.344 142 Y CB -0.486 37.963 38.460 -0.018 0.000 1.002 142 Y HN 0.223 nan 8.280 nan 0.000 0.537 143 L N -0.778 120.430 121.223 -0.025 0.000 2.131 143 L HA -0.167 4.172 4.340 -0.002 0.000 0.210 143 L C 1.911 178.705 176.870 -0.127 0.000 1.092 143 L CA 1.351 56.176 54.840 -0.026 0.000 0.759 143 L CB -0.364 41.704 42.059 0.015 0.000 0.903 143 L HN 0.301 nan 8.230 nan 0.000 0.435 144 V N -5.417 114.303 119.914 -0.323 0.000 3.562 144 V HA 0.477 4.596 4.120 -0.002 0.000 0.270 144 V C 0.719 176.648 176.094 -0.275 0.000 1.418 144 V CA -0.003 62.079 62.300 -0.365 0.000 1.033 144 V CB 0.038 31.375 31.823 -0.810 0.000 0.820 144 V HN 0.085 nan 8.190 nan 0.000 0.441 145 A N 1.629 124.267 122.820 -0.302 0.000 2.317 145 A HA 0.640 4.959 4.320 -0.002 0.000 0.327 145 A C 1.018 178.562 177.584 -0.066 0.000 1.178 145 A CA 0.200 52.106 52.037 -0.218 0.000 0.817 145 A CB 1.045 19.829 19.000 -0.359 0.000 1.189 145 A HN 0.553 nan 8.150 nan 0.000 0.489 146 E N 1.887 122.106 120.200 0.030 0.000 2.216 146 E HA -0.019 4.330 4.350 -0.002 0.000 0.192 146 E C 0.485 177.188 176.600 0.172 0.000 0.988 146 E CA 0.942 57.408 56.400 0.111 0.000 0.834 146 E CB 0.154 29.905 29.700 0.084 0.000 0.772 146 E HN 0.502 nan 8.360 nan 0.000 0.479 147 K N 0.353 120.841 120.400 0.146 0.000 2.523 147 K HA 0.427 4.746 4.320 -0.002 0.000 0.257 147 K C -1.949 174.789 176.600 0.230 0.000 0.932 147 K CA -0.769 55.640 56.287 0.203 0.000 0.812 147 K CB 2.707 35.243 32.500 0.060 0.000 1.326 147 K HN -0.029 nan 8.250 nan 0.000 0.433 148 V N 2.285 122.374 119.914 0.292 0.000 2.588 148 V HA 0.439 4.558 4.120 -0.002 0.000 0.304 148 V C -0.872 175.526 176.094 0.507 0.000 1.042 148 V CA -0.692 61.787 62.300 0.299 0.000 0.877 148 V CB 2.061 33.969 31.823 0.143 0.000 0.996 148 V HN 0.880 nan 8.190 nan 0.000 0.425 149 T N 4.007 118.821 114.554 0.433 0.000 2.792 149 T HA 0.598 4.947 4.350 -0.002 0.000 0.280 149 T C -0.497 174.421 174.700 0.364 0.000 0.990 149 T CA -0.421 61.934 62.100 0.426 0.000 0.960 149 T CB 1.575 70.666 68.868 0.371 0.000 0.939 149 T HN 0.341 nan 8.240 nan 0.000 0.439 150 V N 5.333 125.506 119.914 0.432 0.000 2.378 150 V HA 0.449 4.568 4.120 -0.002 0.000 0.288 150 V C -0.416 175.793 176.094 0.191 0.000 1.016 150 V CA -0.903 61.532 62.300 0.225 0.000 0.840 150 V CB 1.220 33.071 31.823 0.048 0.000 0.994 150 V HN 0.739 nan 8.190 nan 0.000 0.431 151 I N 3.840 124.485 120.570 0.124 0.000 2.412 151 I HA 0.609 4.778 4.170 -0.002 0.000 0.296 151 I C 0.195 176.356 176.117 0.074 0.000 0.987 151 I CA 0.039 61.408 61.300 0.115 0.000 1.180 151 I CB 1.624 39.677 38.000 0.088 0.000 1.340 151 I HN 0.610 nan 8.210 nan 0.000 0.455 152 T N 5.027 119.636 114.554 0.092 0.000 2.900 152 T HA 0.579 4.928 4.350 -0.002 0.000 0.303 152 T C -1.202 173.555 174.700 0.095 0.000 1.142 152 T CA -0.625 61.515 62.100 0.067 0.000 1.007 152 T CB 1.832 70.723 68.868 0.038 0.000 1.156 152 T HN 0.584 nan 8.240 nan 0.000 0.490 153 K N 2.571 123.014 120.400 0.071 0.000 2.601 153 K HA 0.404 4.723 4.320 -0.002 0.000 0.249 153 K C -1.519 175.137 176.600 0.094 0.000 0.966 153 K CA -0.719 55.617 56.287 0.081 0.000 0.827 153 K CB 0.709 33.227 32.500 0.029 0.000 1.178 153 K HN 0.702 nan 8.250 nan 0.000 0.437 154 H N 3.527 122.618 119.070 0.035 0.000 2.479 154 H HA 0.334 4.889 4.556 -0.001 0.000 0.335 154 H C 0.192 175.529 175.328 0.016 0.000 1.142 154 H CA -0.216 55.841 56.048 0.015 0.000 1.234 154 H CB 1.524 31.298 29.762 0.020 0.000 1.503 154 H HN 0.671 nan 8.280 nan 0.000 0.510 155 N N 1.994 120.614 118.700 -0.134 0.000 2.132 155 N HA -0.159 4.580 4.740 -0.002 0.000 0.191 155 N C 0.287 175.897 175.510 0.167 0.000 1.015 155 N CA 1.216 54.266 53.050 -0.000 0.000 0.864 155 N CB 0.037 38.477 38.487 -0.078 0.000 1.006 155 N HN 0.608 nan 8.380 nan 0.000 0.430 156 D N 0.183 120.848 120.400 0.441 0.000 2.325 156 D HA 0.085 4.724 4.640 -0.002 0.000 0.234 156 D C -0.171 176.216 176.300 0.144 0.000 1.122 156 D CA 0.452 54.593 54.000 0.235 0.000 0.850 156 D CB 0.177 41.072 40.800 0.159 0.000 0.921 156 D HN 0.187 nan 8.370 nan 0.000 0.513 157 D N -0.418 120.080 120.400 0.163 0.000 2.725 157 D HA 0.123 4.762 4.640 -0.002 0.000 0.292 157 D C -0.658 175.720 176.300 0.131 0.000 1.288 157 D CA -0.490 53.608 54.000 0.164 0.000 0.784 157 D CB 1.222 42.139 40.800 0.195 0.000 1.308 157 D HN -0.203 nan 8.370 nan 0.000 0.429 158 E N -0.054 120.204 120.200 0.097 0.000 2.359 158 E HA 0.290 4.639 4.350 -0.002 0.000 0.255 158 E C -0.250 176.215 176.600 -0.226 0.000 1.191 158 E CA -0.636 55.693 56.400 -0.118 0.000 0.952 158 E CB 0.833 30.366 29.700 -0.277 0.000 1.152 158 E HN 0.211 nan 8.360 nan 0.000 0.496 159 Q N 0.823 120.459 119.800 -0.273 0.000 2.288 159 Q HA 0.157 4.496 4.340 -0.002 0.000 0.258 159 Q C -1.662 174.117 176.000 -0.368 0.000 0.957 159 Q CA 0.075 55.767 55.803 -0.186 0.000 0.919 159 Q CB 0.352 29.034 28.738 -0.093 0.000 1.185 159 Q HN 0.368 nan 8.270 nan 0.000 0.408 160 Y N 0.950 121.289 120.300 0.064 0.000 2.524 160 Y HA 0.676 5.225 4.550 -0.002 0.000 0.344 160 Y C -0.342 175.623 175.900 0.108 0.000 1.012 160 Y CA -0.947 57.204 58.100 0.086 0.000 1.068 160 Y CB 2.249 40.763 38.460 0.090 0.000 1.249 160 Y HN 0.660 nan 8.280 nan 0.000 0.468 161 A N 1.987 124.992 122.820 0.309 0.000 2.304 161 A HA 0.526 4.845 4.320 -0.002 0.000 0.314 161 A C -1.820 175.972 177.584 0.347 0.000 1.187 161 A CA -0.553 51.648 52.037 0.274 0.000 0.810 161 A CB 0.307 19.423 19.000 0.193 0.000 1.183 161 A HN 0.845 nan 8.150 nan 0.000 0.487 162 W N 2.096 123.483 121.300 0.145 0.000 2.570 162 W HA 0.665 5.325 4.660 -0.001 0.000 0.337 162 W C -0.208 176.426 176.519 0.192 0.000 1.067 162 W CA -0.180 57.259 57.345 0.157 0.000 1.229 162 W CB 1.000 30.489 29.460 0.048 0.000 1.355 162 W HN 0.764 nan 8.180 nan 0.000 0.555 163 E N 3.230 123.315 120.200 -0.191 0.000 2.372 163 E HA 0.500 4.849 4.350 -0.002 0.000 0.279 163 E C -1.819 174.473 176.600 -0.513 0.000 0.946 163 E CA -0.708 55.604 56.400 -0.146 0.000 0.769 163 E CB 2.165 31.879 29.700 0.023 0.000 1.230 163 E HN 0.251 nan 8.360 nan 0.000 0.442 164 S N 1.361 116.956 115.700 -0.174 0.000 2.563 164 S HA 0.282 4.751 4.470 -0.002 0.000 0.279 164 S C -1.059 173.724 174.600 0.305 0.000 1.155 164 S CA -0.540 57.662 58.200 0.002 0.000 0.928 164 S CB 1.495 64.740 63.200 0.075 0.000 1.107 164 S HN 0.325 nan 8.310 nan 0.000 0.462 165 S N 3.137 118.972 115.700 0.224 0.000 2.552 165 S HA 0.623 5.092 4.470 -0.002 0.000 0.246 165 S C 0.916 175.648 174.600 0.220 0.000 1.019 165 S CA 0.274 58.632 58.200 0.263 0.000 1.045 165 S CB -0.406 62.877 63.200 0.137 0.000 0.784 165 S HN 1.598 nan 8.310 nan 0.000 0.453 166 A N 1.240 124.179 122.820 0.198 0.000 5.699 166 A HA 0.069 4.388 4.320 -0.002 0.000 0.280 166 A C 1.426 179.103 177.584 0.155 0.000 2.071 166 A CA 0.559 52.634 52.037 0.064 0.000 0.714 166 A CB -1.913 16.961 19.000 -0.210 0.000 1.162 166 A HN 1.770 nan 8.150 nan 0.000 0.363 167 G N -1.758 107.093 108.800 0.086 0.000 2.212 167 G HA2 0.297 4.256 3.960 -0.002 0.000 0.267 167 G HA3 0.297 4.256 3.960 -0.002 0.000 0.267 167 G C 1.375 176.358 174.900 0.138 0.000 1.002 167 G CA 1.235 46.388 45.100 0.089 0.000 0.729 167 G HN 3.174 nan 8.290 nan 0.000 0.517 168 G N -2.385 106.576 108.800 0.268 0.000 2.195 168 G HA2 0.207 4.166 3.960 -0.002 0.000 0.224 168 G HA3 0.207 4.166 3.960 -0.002 0.000 0.224 168 G C 0.482 175.584 174.900 0.338 0.000 0.990 168 G CA 1.246 46.554 45.100 0.346 0.000 0.639 168 G HN 2.544 nan 8.290 nan 0.000 0.514 169 S N -0.440 115.367 115.700 0.178 0.000 2.595 169 S HA 0.925 5.394 4.470 -0.002 0.000 0.281 169 S C -0.673 173.716 174.600 -0.352 0.000 1.117 169 S CA -0.266 57.795 58.200 -0.232 0.000 0.873 169 S CB 2.570 65.663 63.200 -0.178 0.000 1.108 169 S HN 1.688 nan 8.310 nan 0.000 0.477 170 F N -0.958 118.617 119.950 -0.625 0.000 2.626 170 F HA 0.873 5.399 4.527 -0.001 0.000 0.311 170 F C -0.375 175.213 175.800 -0.353 0.000 1.088 170 F CA -0.738 56.867 58.000 -0.658 0.000 0.949 170 F CB 1.285 39.642 39.000 -1.072 0.000 1.322 170 F HN 0.787 nan 8.300 nan 0.000 0.461 171 T N -0.480 113.968 114.554 -0.178 0.000 2.940 171 T HA 0.848 5.197 4.350 -0.002 0.000 0.288 171 T C -1.217 173.560 174.700 0.128 0.000 1.033 171 T CA -0.818 61.262 62.100 -0.034 0.000 1.033 171 T CB 1.761 70.597 68.868 -0.053 0.000 1.079 171 T HN 0.758 nan 8.240 nan 0.000 0.496 172 V N 2.249 122.322 119.914 0.265 0.000 2.686 172 V HA 0.735 4.853 4.120 -0.002 0.000 0.306 172 V C -0.356 175.895 176.094 0.261 0.000 1.065 172 V CA -1.061 61.424 62.300 0.309 0.000 0.894 172 V CB 1.849 33.886 31.823 0.356 0.000 1.004 172 V HN 1.184 nan 8.190 nan 0.000 0.424 173 R N 1.109 121.770 120.500 0.268 0.000 2.771 173 R HA 0.665 5.004 4.340 -0.002 0.000 0.274 173 R C -0.823 175.657 176.300 0.301 0.000 0.987 173 R CA -0.677 55.564 56.100 0.234 0.000 0.908 173 R CB 1.610 31.992 30.300 0.137 0.000 1.213 173 R HN 0.472 nan 8.270 nan 0.000 0.468 174 T N 1.678 116.353 114.554 0.202 0.000 2.902 174 T HA -0.025 4.324 4.350 -0.002 0.000 0.301 174 T C -0.390 174.300 174.700 -0.018 0.000 1.012 174 T CA 0.533 62.613 62.100 -0.033 0.000 1.151 174 T CB 0.369 69.196 68.868 -0.069 0.000 0.946 174 T HN 0.501 nan 8.240 nan 0.000 0.542 175 D N 1.094 121.453 120.400 -0.068 0.000 2.198 175 D HA 0.280 4.919 4.640 -0.002 0.000 0.245 175 D C 0.714 176.995 176.300 -0.032 0.000 1.079 175 D CA -0.306 53.690 54.000 -0.006 0.000 0.854 175 D CB 1.338 42.149 40.800 0.020 0.000 1.148 175 D HN 0.468 nan 8.370 nan 0.000 0.456 176 T N 1.801 116.351 114.554 -0.006 0.000 3.129 176 T HA 0.358 4.707 4.350 -0.002 0.000 0.267 176 T C 0.977 175.680 174.700 0.006 0.000 1.018 176 T CA 0.204 62.299 62.100 -0.008 0.000 0.903 176 T CB -0.476 68.388 68.868 -0.007 0.000 1.067 176 T HN 0.410 nan 8.240 nan 0.000 0.549 177 G N 0.916 109.727 108.800 0.017 0.000 2.443 177 G HA2 0.179 4.138 3.960 -0.002 0.000 0.286 177 G HA3 0.179 4.138 3.960 -0.002 0.000 0.286 177 G C -0.246 174.665 174.900 0.018 0.000 1.393 177 G CA -0.462 44.653 45.100 0.024 0.000 1.080 177 G HN 0.428 nan 8.290 nan 0.000 0.566 178 E N 1.085 121.298 120.200 0.023 0.000 2.417 178 E HA 0.217 4.566 4.350 -0.002 0.000 0.261 178 E C -1.760 174.849 176.600 0.016 0.000 1.000 178 E CA -1.422 54.991 56.400 0.021 0.000 0.919 178 E CB 0.482 30.198 29.700 0.027 0.000 0.955 178 E HN 0.082 nan 8.360 nan 0.000 0.455 179 P HA -0.014 nan 4.420 nan 0.000 0.269 179 P C 0.147 177.454 177.300 0.011 0.000 1.209 179 P CA 0.372 63.475 63.100 0.005 0.000 0.776 179 P CB 0.452 32.153 31.700 0.002 0.000 0.876 180 M N -0.046 119.558 119.600 0.007 0.000 2.313 180 M HA 0.324 4.803 4.480 -0.002 0.000 0.273 180 M C 1.059 177.360 176.300 0.001 0.000 1.049 180 M CA 0.527 55.832 55.300 0.010 0.000 1.004 180 M CB 0.254 32.860 32.600 0.010 0.000 1.461 180 M HN 0.472 nan 8.290 nan 0.000 0.514 181 G N 2.284 111.081 108.800 -0.004 0.000 5.353 181 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.283 181 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.283 181 G C 0.145 175.029 174.900 -0.026 0.000 1.457 181 G CA 0.308 45.400 45.100 -0.013 0.000 0.951 181 G HN 0.635 nan 8.290 nan 0.000 0.731 182 R N 0.203 120.680 120.500 -0.038 0.000 2.633 182 R HA 0.551 4.890 4.340 -0.002 0.000 0.255 182 R C 0.004 176.264 176.300 -0.066 0.000 1.106 182 R CA 0.748 56.813 56.100 -0.057 0.000 0.959 182 R CB 0.903 31.151 30.300 -0.087 0.000 1.259 182 R HN 2.412 nan 8.270 nan 0.000 0.453 183 G N 0.936 109.701 108.800 -0.059 0.000 2.298 183 G HA2 0.001 3.960 3.960 -0.002 0.000 0.309 183 G HA3 0.001 3.960 3.960 -0.002 0.000 0.309 183 G C -1.501 173.375 174.900 -0.040 0.000 1.279 183 G CA -0.460 44.599 45.100 -0.069 0.000 1.042 183 G HN 0.563 nan 8.290 nan 0.000 0.480 184 T N 0.235 114.761 114.554 -0.047 0.000 2.912 184 T HA 0.657 5.006 4.350 -0.002 0.000 0.299 184 T C -0.650 174.034 174.700 -0.026 0.000 1.052 184 T CA -0.536 61.543 62.100 -0.036 0.000 0.996 184 T CB 2.029 70.858 68.868 -0.065 0.000 1.070 184 T HN 0.719 nan 8.240 nan 0.000 0.465 185 K N 2.236 122.632 120.400 -0.006 0.000 2.463 185 K HA 0.650 4.969 4.320 -0.002 0.000 0.255 185 K C -1.490 175.122 176.600 0.020 0.000 0.942 185 K CA -0.614 55.672 56.287 -0.002 0.000 0.814 185 K CB 1.168 33.671 32.500 0.005 0.000 1.122 185 K HN 0.357 nan 8.250 nan 0.000 0.425 186 V N 6.588 126.511 119.914 0.015 0.000 2.328 186 V HA 0.375 4.494 4.120 -0.002 0.000 0.278 186 V C -0.156 175.941 176.094 0.006 0.000 1.021 186 V CA -0.663 61.667 62.300 0.050 0.000 0.838 186 V CB 0.974 32.840 31.823 0.071 0.000 0.999 186 V HN 0.698 nan 8.190 nan 0.000 0.447 187 I N 6.290 126.866 120.570 0.010 0.000 2.312 187 I HA 0.374 4.543 4.170 -0.002 0.000 0.290 187 I C -0.362 175.645 176.117 -0.183 0.000 1.008 187 I CA -0.309 60.928 61.300 -0.107 0.000 1.226 187 I CB 1.201 39.128 38.000 -0.122 0.000 1.371 187 I HN 0.352 nan 8.210 nan 0.000 0.468 188 L N 6.380 127.471 121.223 -0.221 0.000 2.255 188 L HA 0.333 4.672 4.340 -0.002 0.000 0.289 188 L C 0.026 176.732 176.870 -0.274 0.000 1.046 188 L CA -0.588 54.122 54.840 -0.217 0.000 0.816 188 L CB 0.147 42.081 42.059 -0.208 0.000 1.197 188 L HN 0.516 nan 8.230 nan 0.000 0.427 189 H N 5.463 124.502 119.070 -0.052 0.000 3.004 189 H HA 0.249 4.804 4.556 -0.001 0.000 0.267 189 H C -0.024 175.275 175.328 -0.050 0.000 1.165 189 H CA -0.293 55.740 56.048 -0.026 0.000 1.450 189 H CB 0.753 30.518 29.762 0.006 0.000 1.488 189 H HN 0.440 nan 8.280 nan 0.000 0.478 190 L N 3.053 124.286 121.223 0.016 0.000 2.417 190 L HA 0.122 4.461 4.340 -0.002 0.000 0.268 190 L C 0.821 177.701 176.870 0.016 0.000 1.158 190 L CA -0.435 54.391 54.840 -0.023 0.000 0.819 190 L CB 0.723 42.775 42.059 -0.012 0.000 1.112 190 L HN 0.400 nan 8.230 nan 0.000 0.458 191 K N 1.287 121.688 120.400 0.002 0.000 2.469 191 K HA -0.066 4.253 4.320 -0.002 0.000 0.274 191 K C 1.158 177.776 176.600 0.030 0.000 0.983 191 K CA 0.076 56.378 56.287 0.025 0.000 0.974 191 K CB 0.482 32.997 32.500 0.024 0.000 0.913 191 K HN 0.633 nan 8.250 nan 0.000 0.493 192 E N 1.588 121.808 120.200 0.033 0.000 2.209 192 E HA -0.243 4.106 4.350 -0.002 0.000 0.196 192 E C 0.437 177.053 176.600 0.026 0.000 0.993 192 E CA 1.606 58.024 56.400 0.029 0.000 0.819 192 E CB -0.046 29.671 29.700 0.028 0.000 0.745 192 E HN 0.653 nan 8.360 nan 0.000 0.477 193 D N 0.168 120.586 120.400 0.030 0.000 2.325 193 D HA -0.057 4.582 4.640 -0.002 0.000 0.225 193 D C 0.690 177.007 176.300 0.029 0.000 1.096 193 D CA 0.058 54.075 54.000 0.027 0.000 0.844 193 D CB 0.194 41.015 40.800 0.035 0.000 0.925 193 D HN 0.103 nan 8.370 nan 0.000 0.513 194 Q N 0.195 120.019 119.800 0.041 0.000 2.165 194 Q HA 0.102 4.441 4.340 -0.002 0.000 0.245 194 Q C 0.950 176.986 176.000 0.061 0.000 0.841 194 Q CA 0.171 56.026 55.803 0.087 0.000 1.078 194 Q CB 0.694 29.514 28.738 0.136 0.000 1.169 194 Q HN 0.442 nan 8.270 nan 0.000 0.475 195 T N -2.809 111.745 114.554 -0.000 0.000 3.160 195 T HA -0.081 4.268 4.350 -0.002 0.000 0.257 195 T C 1.434 176.093 174.700 -0.068 0.000 1.147 195 T CA 0.640 62.736 62.100 -0.006 0.000 1.064 195 T CB 0.017 68.884 68.868 -0.001 0.000 0.949 195 T HN 0.475 nan 8.240 nan 0.000 0.526 196 E N 0.466 120.552 120.200 -0.190 0.000 2.209 196 E HA -0.237 4.112 4.350 -0.002 0.000 0.196 196 E C 0.885 177.298 176.600 -0.313 0.000 0.993 196 E CA 1.075 57.298 56.400 -0.296 0.000 0.819 196 E CB -0.756 28.675 29.700 -0.448 0.000 0.745 196 E HN 0.665 nan 8.360 nan 0.000 0.477 197 Y N 0.679 121.018 120.300 0.065 0.000 2.529 197 Y HA 0.180 4.728 4.550 -0.002 0.000 0.290 197 Y C 1.582 177.530 175.900 0.081 0.000 1.177 197 Y CA 0.314 58.484 58.100 0.117 0.000 1.305 197 Y CB 0.102 38.697 38.460 0.225 0.000 1.047 197 Y HN 0.034 nan 8.280 nan 0.000 0.522 198 L N -0.654 120.630 121.223 0.101 0.000 2.607 198 L HA 0.122 4.461 4.340 -0.002 0.000 0.228 198 L C 0.389 177.285 176.870 0.044 0.000 1.123 198 L CA 0.087 54.971 54.840 0.072 0.000 0.890 198 L CB 0.097 42.184 42.059 0.046 0.000 1.103 198 L HN -0.039 nan 8.230 nan 0.000 0.468 199 E N 1.040 121.252 120.200 0.020 0.000 2.229 199 E HA -0.014 4.334 4.350 -0.002 0.000 0.283 199 E C 0.641 177.255 176.600 0.023 0.000 1.030 199 E CA 0.026 56.430 56.400 0.007 0.000 0.836 199 E CB 1.742 31.428 29.700 -0.024 0.000 1.068 199 E HN 0.165 nan 8.360 nan 0.000 0.401 200 E N 4.289 124.504 120.200 0.025 0.000 2.070 200 E HA -0.274 4.075 4.350 -0.002 0.000 0.197 200 E C 1.697 178.309 176.600 0.021 0.000 1.004 200 E CA 1.638 58.055 56.400 0.030 0.000 0.805 200 E CB 0.156 29.871 29.700 0.026 0.000 0.744 200 E HN 0.459 nan 8.360 nan 0.000 0.451 201 R N 0.006 120.512 120.500 0.009 0.000 2.115 201 R HA -0.093 4.246 4.340 -0.002 0.000 0.230 201 R C 2.361 178.665 176.300 0.006 0.000 1.111 201 R CA 1.261 57.363 56.100 0.004 0.000 0.976 201 R CB -0.402 29.895 30.300 -0.004 0.000 0.870 201 R HN -0.022 nan 8.270 nan 0.000 0.445 202 R N 1.604 122.107 120.500 0.005 0.000 2.066 202 R HA 0.024 4.363 4.340 -0.002 0.000 0.232 202 R C 2.151 178.487 176.300 0.061 0.000 1.131 202 R CA 1.583 57.692 56.100 0.015 0.000 0.955 202 R CB -0.541 29.740 30.300 -0.032 0.000 0.851 202 R HN 0.334 nan 8.270 nan 0.000 0.432 203 I N 0.556 121.170 120.570 0.073 0.000 2.208 203 I HA -0.299 3.869 4.170 -0.002 0.000 0.245 203 I C 2.196 178.337 176.117 0.039 0.000 1.097 203 I CA 1.581 62.930 61.300 0.081 0.000 1.363 203 I CB -0.258 37.790 38.000 0.079 0.000 1.051 203 I HN 0.167 nan 8.210 nan 0.000 0.413 204 K N 0.408 120.822 120.400 0.024 0.000 2.057 204 K HA -0.235 4.084 4.320 -0.002 0.000 0.207 204 K C 2.108 178.703 176.600 -0.008 0.000 1.049 204 K CA 1.507 57.797 56.287 0.005 0.000 0.931 204 K CB -0.184 32.316 32.500 0.000 0.000 0.714 204 K HN 0.348 nan 8.250 nan 0.000 0.440 205 E N 1.178 121.377 120.200 -0.001 0.000 2.058 205 E HA -0.217 4.132 4.350 -0.002 0.000 0.194 205 E C 1.905 178.495 176.600 -0.017 0.000 0.997 205 E CA 1.267 57.659 56.400 -0.013 0.000 0.801 205 E CB -0.038 29.662 29.700 -0.000 0.000 0.746 205 E HN 0.260 nan 8.360 nan 0.000 0.450 206 I N 0.438 121.022 120.570 0.023 0.000 2.315 206 I HA -0.216 3.953 4.170 -0.002 0.000 0.248 206 I C 2.379 178.508 176.117 0.020 0.000 1.117 206 I CA 0.481 61.815 61.300 0.058 0.000 1.404 206 I CB -0.063 37.983 38.000 0.078 0.000 1.071 206 I HN 0.058 nan 8.210 nan 0.000 0.419 207 V N 1.069 120.974 119.914 -0.015 0.000 2.343 207 V HA -0.299 3.820 4.120 -0.002 0.000 0.247 207 V C 2.525 178.579 176.094 -0.067 0.000 1.051 207 V CA 1.936 64.215 62.300 -0.034 0.000 1.036 207 V CB -0.677 31.128 31.823 -0.030 0.000 0.654 207 V HN 0.419 nan 8.190 nan 0.000 0.451 208 K N 0.446 120.797 120.400 -0.080 0.000 2.097 208 K HA -0.230 4.089 4.320 -0.002 0.000 0.205 208 K C 2.271 178.771 176.600 -0.167 0.000 1.050 208 K CA 1.757 57.970 56.287 -0.123 0.000 0.938 208 K CB -0.110 32.332 32.500 -0.097 0.000 0.718 208 K HN 0.413 nan 8.250 nan 0.000 0.442 209 K N -0.702 119.588 120.400 -0.184 0.000 2.057 209 K HA -0.153 4.165 4.320 -0.002 0.000 0.206 209 K C 1.349 177.696 176.600 -0.422 0.000 1.050 209 K CA 1.464 57.547 56.287 -0.340 0.000 0.935 209 K CB 0.089 32.305 32.500 -0.473 0.000 0.715 209 K HN 0.313 nan 8.250 nan 0.000 0.439 210 H N -1.875 117.149 119.070 -0.076 0.000 3.241 210 H HA 0.264 4.819 4.556 -0.001 0.000 0.260 210 H C 0.259 175.546 175.328 -0.069 0.000 1.084 210 H CA 0.149 56.159 56.048 -0.064 0.000 1.203 210 H CB 1.382 31.100 29.762 -0.073 0.000 1.524 210 H HN 0.036 nan 8.280 nan 0.000 0.521 211 S N 0.558 116.262 115.700 0.005 0.000 2.941 211 S HA 0.107 4.576 4.470 -0.002 0.000 0.251 211 S C 1.481 176.019 174.600 -0.103 0.000 1.029 211 S CA -0.243 57.945 58.200 -0.020 0.000 1.062 211 S CB 1.188 64.379 63.200 -0.016 0.000 0.977 211 S HN 0.270 nan 8.310 nan 0.000 0.552 212 Q N 0.099 119.748 119.800 -0.252 0.000 2.224 212 Q HA 0.021 4.360 4.340 -0.002 0.000 0.203 212 Q C -0.053 175.618 176.000 -0.548 0.000 0.970 212 Q CA 1.250 56.764 55.803 -0.483 0.000 0.865 212 Q CB 0.005 28.262 28.738 -0.802 0.000 0.922 212 Q HN 0.553 nan 8.270 nan 0.000 0.445 213 F N -0.140 119.808 119.950 -0.004 0.000 2.684 213 F HA 0.231 4.755 4.527 -0.005 0.000 0.298 213 F C 0.287 176.081 175.800 -0.008 0.000 1.120 213 F CA -0.528 57.465 58.000 -0.011 0.000 1.332 213 F CB 0.402 39.394 39.000 -0.013 0.000 0.986 213 F HN -0.114 nan 8.300 nan 0.000 0.524 214 I N 0.648 121.280 120.570 0.103 0.000 2.588 214 I HA 0.056 4.225 4.170 -0.002 0.000 0.283 214 I C 1.589 177.739 176.117 0.054 0.000 1.119 214 I CA 0.330 61.691 61.300 0.102 0.000 1.419 214 I CB 0.678 38.736 38.000 0.098 0.000 1.394 214 I HN 0.263 nan 8.210 nan 0.000 0.562 215 G N 6.354 115.135 108.800 -0.032 0.000 3.379 215 G HA2 0.116 4.075 3.960 -0.002 0.000 0.253 215 G HA3 0.116 4.075 3.960 -0.002 0.000 0.253 215 G C -0.232 174.309 174.900 -0.598 0.000 1.262 215 G CA 0.139 45.069 45.100 -0.282 0.000 0.959 215 G HN 0.497 nan 8.290 nan 0.000 0.524 216 Y N -0.520 119.806 120.300 0.042 0.000 2.562 216 Y HA 0.422 4.972 4.550 -0.001 0.000 0.345 216 Y C -2.144 173.788 175.900 0.054 0.000 1.045 216 Y CA -2.629 55.501 58.100 0.050 0.000 1.028 216 Y CB 2.095 40.585 38.460 0.050 0.000 1.297 216 Y HN -0.104 nan 8.280 nan 0.000 0.463 217 P HA 0.222 nan 4.420 nan 0.000 0.268 217 P C -0.723 176.661 177.300 0.140 0.000 1.204 217 P CA 0.413 63.594 63.100 0.136 0.000 0.768 217 P CB 0.966 32.737 31.700 0.118 0.000 0.842 218 I N 2.551 123.174 120.570 0.088 0.000 2.382 218 I HA 0.199 4.368 4.170 -0.002 0.000 0.286 218 I C 0.141 176.294 176.117 0.061 0.000 1.002 218 I CA -0.263 61.080 61.300 0.072 0.000 1.135 218 I CB 1.619 39.648 38.000 0.048 0.000 1.288 218 I HN 0.164 nan 8.210 nan 0.000 0.448 219 T N 7.094 121.696 114.554 0.080 0.000 2.758 219 T HA 0.354 4.703 4.350 -0.002 0.000 0.285 219 T C -0.435 174.389 174.700 0.206 0.000 0.981 219 T CA -0.369 61.804 62.100 0.121 0.000 0.965 219 T CB 1.243 70.196 68.868 0.142 0.000 0.927 219 T HN 0.206 nan 8.240 nan 0.000 0.448 220 L N 5.476 126.797 121.223 0.162 0.000 2.261 220 L HA 0.527 4.866 4.340 -0.002 0.000 0.289 220 L C -0.949 176.090 176.870 0.281 0.000 1.059 220 L CA -0.600 54.347 54.840 0.179 0.000 0.816 220 L CB -0.640 41.472 42.059 0.089 0.000 1.191 220 L HN 0.387 nan 8.230 nan 0.000 0.431 221 F N 4.262 124.202 119.950 -0.015 0.000 2.459 221 F HA 0.317 4.843 4.527 -0.002 0.000 0.346 221 F C 0.659 176.456 175.800 -0.006 0.000 1.128 221 F CA -0.307 57.684 58.000 -0.014 0.000 1.268 221 F CB 0.762 39.754 39.000 -0.012 0.000 1.161 221 F HN 0.184 nan 8.300 nan 0.000 0.583 222 V N 1.933 121.921 119.914 0.124 0.000 2.716 222 V HA 0.282 4.401 4.120 -0.002 0.000 0.304 222 V C -0.136 176.004 176.094 0.076 0.000 1.053 222 V CA -1.034 61.305 62.300 0.065 0.000 0.984 222 V CB 1.574 33.400 31.823 0.004 0.000 1.021 222 V HN 0.612 nan 8.190 nan 0.000 0.467 223 E N 1.915 122.149 120.200 0.057 0.000 2.204 223 E HA 0.743 5.091 4.350 -0.002 0.000 0.276 223 E C -0.058 176.560 176.600 0.030 0.000 0.974 223 E CA -0.322 56.109 56.400 0.051 0.000 0.815 223 E CB 1.650 31.378 29.700 0.047 0.000 1.119 223 E HN 0.798 nan 8.360 nan 0.000 0.393 224 K N 0.000 120.416 120.400 0.026 0.000 2.780 224 K HA 0.000 4.319 4.320 -0.002 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