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 1z9c_1_F DATA FIRST_RESID 7 DATA SEQUENCE HMKLENQLSF LLYASSREMT KQYKPLLDKL NITYPQYLAL LLLWEHETLT DATA SEQUENCE VKKMGEQLYL DSGTLTPMLK RMEQQGLITR KRSEEDERSV LISLTEDGAL DATA SEQUENCE LKEKAVDIPG TILGLSKQSG EDLKQLKSAL YTLLETLH 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 7 H HA 0.000 nan 4.556 nan 0.000 0.296 7 H C 0.000 175.317 175.328 -0.018 0.000 0.993 7 H CA 0.000 56.038 56.048 -0.016 0.000 1.023 7 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 8 M N 2.751 122.336 119.600 -0.026 0.000 3.043 8 M HA 0.297 4.776 4.480 -0.002 0.000 0.309 8 M C -0.815 175.457 176.300 -0.046 0.000 1.202 8 M CA -0.110 55.172 55.300 -0.030 0.000 0.869 8 M CB 0.808 33.389 32.600 -0.031 0.000 1.327 8 M HN 0.294 nan 8.290 nan 0.000 0.524 9 K N 0.872 121.245 120.400 -0.045 0.000 2.448 9 K HA 0.009 4.328 4.320 -0.002 0.000 0.278 9 K C 1.053 177.595 176.600 -0.097 0.000 1.009 9 K CA -0.295 55.953 56.287 -0.066 0.000 0.995 9 K CB 1.254 33.724 32.500 -0.050 0.000 0.917 9 K HN 0.274 nan 8.250 nan 0.000 0.481 10 L N 3.489 124.611 121.223 -0.169 0.000 1.990 10 L HA -0.270 4.069 4.340 -0.002 0.000 0.213 10 L C 1.830 178.530 176.870 -0.282 0.000 1.072 10 L CA 1.947 56.601 54.840 -0.310 0.000 0.755 10 L CB -0.327 41.432 42.059 -0.499 0.000 0.889 10 L HN 0.617 nan 8.230 nan 0.000 0.432 11 E N 0.353 120.437 120.200 -0.194 0.000 2.114 11 E HA -0.229 4.120 4.350 -0.002 0.000 0.199 11 E C 1.481 178.124 176.600 0.072 0.000 1.008 11 E CA 1.501 57.890 56.400 -0.017 0.000 0.810 11 E CB -0.913 28.787 29.700 -0.000 0.000 0.739 11 E HN 0.649 nan 8.360 nan 0.000 0.456 12 N N 1.743 120.457 118.700 0.024 0.000 2.416 12 N HA -0.030 4.709 4.740 -0.002 0.000 0.215 12 N C -0.231 175.310 175.510 0.052 0.000 1.208 12 N CA 0.332 53.405 53.050 0.038 0.000 0.834 12 N CB 0.226 38.722 38.487 0.014 0.000 1.072 12 N HN 0.114 nan 8.380 nan 0.000 0.472 13 Q N 0.702 120.558 119.800 0.093 0.000 2.325 13 Q HA 0.159 4.498 4.340 -0.002 0.000 0.262 13 Q C 1.124 177.204 176.000 0.132 0.000 0.968 13 Q CA -0.555 55.308 55.803 0.101 0.000 0.877 13 Q CB 2.236 31.036 28.738 0.103 0.000 1.253 13 Q HN 0.087 nan 8.270 nan 0.000 0.448 14 L N 3.448 124.717 121.223 0.077 0.000 1.989 14 L HA -0.285 4.054 4.340 -0.002 0.000 0.211 14 L C 1.976 178.884 176.870 0.063 0.000 1.071 14 L CA 2.760 57.636 54.840 0.059 0.000 0.749 14 L CB -0.825 41.254 42.059 0.032 0.000 0.890 14 L HN 0.772 nan 8.230 nan 0.000 0.431 15 S N -0.896 114.841 115.700 0.061 0.000 2.372 15 S HA -0.351 4.118 4.470 -0.002 0.000 0.227 15 S C 2.115 176.767 174.600 0.087 0.000 1.044 15 S CA 1.745 59.976 58.200 0.052 0.000 1.050 15 S CB -1.702 61.514 63.200 0.027 0.000 0.901 15 S HN 0.555 nan 8.310 nan 0.000 0.447 16 F N 2.354 122.306 119.950 0.004 0.000 2.102 16 F HA 0.001 4.527 4.527 -0.002 0.000 0.298 16 F C 2.115 177.991 175.800 0.126 0.000 1.105 16 F CA 1.482 59.511 58.000 0.049 0.000 1.239 16 F CB -0.260 38.754 39.000 0.024 0.000 0.991 16 F HN 0.144 nan 8.300 nan 0.000 0.474 17 L N -0.009 121.188 121.223 -0.044 0.000 2.046 17 L HA -0.258 4.080 4.340 -0.002 0.000 0.208 17 L C 2.471 179.256 176.870 -0.141 0.000 1.077 17 L CA 1.236 55.993 54.840 -0.137 0.000 0.747 17 L CB -0.824 41.240 42.059 0.008 0.000 0.896 17 L HN 0.274 nan 8.230 nan 0.000 0.432 18 L N -1.401 119.787 121.223 -0.058 0.000 1.994 18 L HA -0.276 4.063 4.340 -0.002 0.000 0.208 18 L C 2.677 179.520 176.870 -0.044 0.000 1.071 18 L CA 1.560 56.374 54.840 -0.044 0.000 0.745 18 L CB -0.772 41.280 42.059 -0.013 0.000 0.892 18 L HN 0.220 nan 8.230 nan 0.000 0.431 19 Y N 0.775 120.967 120.300 -0.179 0.000 2.097 19 Y HA -0.331 4.217 4.550 -0.002 0.000 0.282 19 Y C 2.449 178.199 175.900 -0.251 0.000 1.152 19 Y CA 1.682 59.676 58.100 -0.177 0.000 1.136 19 Y CB -0.339 38.043 38.460 -0.129 0.000 0.975 19 Y HN 0.097 nan 8.280 nan 0.000 0.498 20 A N -0.357 122.236 122.820 -0.377 0.000 1.855 20 A HA -0.193 4.126 4.320 -0.002 0.000 0.215 20 A C 2.508 179.884 177.584 -0.346 0.000 1.191 20 A CA 2.028 53.751 52.037 -0.524 0.000 0.613 20 A CB -1.614 16.934 19.000 -0.753 0.000 0.829 20 A HN 0.588 nan 8.150 nan 0.000 0.442 21 S N -0.429 115.111 115.700 -0.267 0.000 2.374 21 S HA -0.202 4.267 4.470 -0.002 0.000 0.227 21 S C 2.281 176.780 174.600 -0.169 0.000 1.037 21 S CA 2.274 60.369 58.200 -0.175 0.000 1.024 21 S CB -0.567 62.556 63.200 -0.127 0.000 0.861 21 S HN 0.598 nan 8.310 nan 0.000 0.456 22 S N 0.457 116.049 115.700 -0.182 0.000 2.419 22 S HA 0.011 4.480 4.470 -0.002 0.000 0.233 22 S C 2.060 176.522 174.600 -0.230 0.000 1.016 22 S CA 0.823 58.916 58.200 -0.178 0.000 0.974 22 S CB -0.368 62.748 63.200 -0.141 0.000 0.786 22 S HN 0.617 nan 8.310 nan 0.000 0.492 23 R N 0.305 120.641 120.500 -0.273 0.000 2.119 23 R HA 0.088 4.427 4.340 -0.002 0.000 0.222 23 R C 2.034 178.217 176.300 -0.196 0.000 1.088 23 R CA 0.989 56.933 56.100 -0.261 0.000 0.984 23 R CB -0.188 29.914 30.300 -0.330 0.000 0.884 23 R HN 0.389 nan 8.270 nan 0.000 0.447 24 E N 0.631 120.727 120.200 -0.173 0.000 2.208 24 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 24 E C 1.746 178.285 176.600 -0.102 0.000 0.988 24 E CA 0.837 57.165 56.400 -0.120 0.000 0.828 24 E CB -0.062 29.578 29.700 -0.101 0.000 0.763 24 E HN 0.138 nan 8.360 nan 0.000 0.478 25 M N 0.630 120.158 119.600 -0.120 0.000 2.077 25 M HA -0.086 4.393 4.480 -0.002 0.000 0.261 25 M C 2.056 178.309 176.300 -0.078 0.000 1.070 25 M CA 1.670 56.924 55.300 -0.077 0.000 1.125 25 M CB -0.768 31.776 32.600 -0.094 0.000 1.339 25 M HN -0.084 nan 8.290 nan 0.000 0.409 26 T N 0.341 114.737 114.554 -0.264 0.000 2.699 26 T HA -0.230 4.119 4.350 -0.002 0.000 0.268 26 T C 1.821 176.456 174.700 -0.109 0.000 1.036 26 T CA 1.943 63.832 62.100 -0.351 0.000 1.147 26 T CB -0.347 68.304 68.868 -0.362 0.000 0.862 26 T HN 0.435 nan 8.240 nan 0.000 0.446 27 K N 0.439 120.784 120.400 -0.092 0.000 2.103 27 K HA -0.153 4.166 4.320 -0.002 0.000 0.207 27 K C 2.444 179.027 176.600 -0.028 0.000 1.048 27 K CA 1.126 57.381 56.287 -0.053 0.000 0.930 27 K CB 0.019 32.481 32.500 -0.063 0.000 0.716 27 K HN 0.181 nan 8.250 nan 0.000 0.444 28 Q N -0.840 118.945 119.800 -0.025 0.000 2.230 28 Q HA -0.133 4.206 4.340 -0.002 0.000 0.202 28 Q C 1.779 177.739 176.000 -0.065 0.000 0.963 28 Q CA 1.327 57.097 55.803 -0.054 0.000 0.866 28 Q CB -0.150 28.536 28.738 -0.087 0.000 0.931 28 Q HN 0.472 nan 8.270 nan 0.000 0.452 29 Y N 1.098 121.315 120.300 -0.137 0.000 2.337 29 Y HA -0.090 4.459 4.550 -0.001 0.000 0.293 29 Y C 2.425 178.271 175.900 -0.090 0.000 1.123 29 Y CA 0.981 59.005 58.100 -0.128 0.000 1.201 29 Y CB -0.034 38.334 38.460 -0.153 0.000 1.011 29 Y HN 0.037 nan 8.280 nan 0.000 0.545 30 K N 0.257 120.707 120.400 0.083 0.000 2.071 30 K HA -0.255 4.063 4.320 -0.002 0.000 0.217 30 K C -0.905 175.709 176.600 0.024 0.000 1.054 30 K CA 2.431 58.745 56.287 0.044 0.000 0.937 30 K CB -1.146 31.364 32.500 0.016 0.000 0.719 30 K HN 0.163 nan 8.250 nan 0.000 0.454 31 P HA -0.163 nan 4.420 nan 0.000 0.215 31 P C 1.235 178.530 177.300 -0.008 0.000 1.157 31 P CA 1.418 64.513 63.100 -0.009 0.000 0.868 31 P CB -0.020 31.665 31.700 -0.026 0.000 0.788 32 L N -1.532 119.676 121.223 -0.025 0.000 2.017 32 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 32 L C 2.157 179.033 176.870 0.010 0.000 1.073 32 L CA 1.236 56.059 54.840 -0.029 0.000 0.745 32 L CB -1.300 40.706 42.059 -0.089 0.000 0.894 32 L HN -0.024 nan 8.230 nan 0.000 0.432 33 L N -0.378 120.865 121.223 0.034 0.000 2.376 33 L HA -0.122 4.217 4.340 -0.002 0.000 0.219 33 L C 1.910 178.816 176.870 0.060 0.000 1.133 33 L CA 1.398 56.273 54.840 0.060 0.000 0.816 33 L CB -1.262 40.846 42.059 0.081 0.000 0.933 33 L HN 0.310 nan 8.230 nan 0.000 0.449 34 D N -0.085 120.340 120.400 0.043 0.000 2.277 34 D HA -0.096 4.543 4.640 -0.002 0.000 0.208 34 D C 1.881 178.202 176.300 0.036 0.000 0.962 34 D CA 0.502 54.525 54.000 0.037 0.000 0.865 34 D CB 0.272 41.088 40.800 0.026 0.000 0.939 34 D HN 0.202 nan 8.370 nan 0.000 0.510 35 K N 0.323 120.744 120.400 0.034 0.000 2.432 35 K HA 0.085 4.404 4.320 -0.002 0.000 0.196 35 K C 1.516 178.146 176.600 0.049 0.000 1.038 35 K CA 0.214 56.521 56.287 0.032 0.000 0.986 35 K CB 0.494 33.008 32.500 0.023 0.000 0.782 35 K HN 0.276 nan 8.250 nan 0.000 0.485 36 L N -0.067 121.196 121.223 0.068 0.000 2.858 36 L HA 0.148 4.487 4.340 -0.002 0.000 0.251 36 L C -0.185 176.738 176.870 0.088 0.000 1.149 36 L CA -0.190 54.707 54.840 0.095 0.000 0.955 36 L CB -0.031 42.117 42.059 0.147 0.000 1.289 36 L HN 0.122 nan 8.230 nan 0.000 0.542 37 N N 2.118 120.858 118.700 0.067 0.000 2.740 37 N HA -0.173 4.566 4.740 -0.002 0.000 0.248 37 N C -0.403 175.143 175.510 0.061 0.000 1.062 37 N CA 1.214 54.297 53.050 0.056 0.000 0.704 37 N CB -1.001 37.515 38.487 0.048 0.000 0.968 37 N HN 0.572 nan 8.380 nan 0.000 0.547 38 I N -4.360 116.254 120.570 0.074 0.000 3.074 38 I HA 0.626 4.795 4.170 -0.002 0.000 0.310 38 I C 0.738 176.900 176.117 0.076 0.000 1.153 38 I CA -0.884 60.459 61.300 0.071 0.000 0.993 38 I CB 2.200 40.256 38.000 0.093 0.000 1.237 38 I HN -0.022 nan 8.210 nan 0.000 0.443 39 T N -0.876 113.717 114.554 0.065 0.000 2.897 39 T HA 0.270 4.618 4.350 -0.002 0.000 0.278 39 T C 0.701 175.468 174.700 0.112 0.000 0.981 39 T CA -0.110 62.037 62.100 0.079 0.000 0.973 39 T CB 1.056 69.957 68.868 0.055 0.000 1.092 39 T HN 0.730 nan 8.240 nan 0.000 0.543 40 Y N 1.752 122.045 120.300 -0.013 0.000 2.224 40 Y HA 0.144 4.693 4.550 -0.002 0.000 0.289 40 Y C -1.109 174.796 175.900 0.009 0.000 1.146 40 Y CA 0.893 58.966 58.100 -0.045 0.000 1.182 40 Y CB -1.446 36.924 38.460 -0.151 0.000 0.983 40 Y HN 0.498 nan 8.280 nan 0.000 0.524 41 P HA -0.105 nan 4.420 nan 0.000 0.220 41 P C 1.245 178.433 177.300 -0.187 0.000 1.152 41 P CA 1.844 64.819 63.100 -0.209 0.000 0.812 41 P CB 0.014 31.674 31.700 -0.067 0.000 0.792 42 Q N -1.912 117.826 119.800 -0.102 0.000 2.119 42 Q HA -0.196 4.142 4.340 -0.002 0.000 0.201 42 Q C 2.040 177.948 176.000 -0.153 0.000 0.972 42 Q CA 1.239 56.980 55.803 -0.104 0.000 0.847 42 Q CB -0.675 28.037 28.738 -0.043 0.000 0.903 42 Q HN 0.314 nan 8.270 nan 0.000 0.433 43 Y N 1.213 121.374 120.300 -0.231 0.000 2.128 43 Y HA -0.283 4.266 4.550 -0.001 0.000 0.284 43 Y C 1.741 177.441 175.900 -0.332 0.000 1.154 43 Y CA 1.510 59.468 58.100 -0.238 0.000 1.149 43 Y CB -0.164 38.226 38.460 -0.117 0.000 0.976 43 Y HN 0.005 nan 8.280 nan 0.000 0.505 44 L N 0.292 121.207 121.223 -0.513 0.000 1.989 44 L HA -0.289 4.050 4.340 -0.002 0.000 0.211 44 L C 2.922 179.532 176.870 -0.434 0.000 1.071 44 L CA 1.382 55.904 54.840 -0.530 0.000 0.749 44 L CB -1.319 40.486 42.059 -0.424 0.000 0.890 44 L HN 0.388 nan 8.230 nan 0.000 0.431 45 A N -0.086 122.529 122.820 -0.341 0.000 1.927 45 A HA -0.244 4.075 4.320 -0.002 0.000 0.220 45 A C 2.208 179.548 177.584 -0.405 0.000 1.185 45 A CA 1.847 53.711 52.037 -0.288 0.000 0.639 45 A CB -0.750 18.118 19.000 -0.220 0.000 0.820 45 A HN 0.295 nan 8.150 nan 0.000 0.451 46 L N -0.415 120.458 121.223 -0.583 0.000 2.083 46 L HA -0.112 4.227 4.340 -0.002 0.000 0.209 46 L C 2.478 178.687 176.870 -1.100 0.000 1.083 46 L CA 1.416 55.658 54.840 -0.997 0.000 0.752 46 L CB -1.049 40.256 42.059 -1.256 0.000 0.899 46 L HN 0.419 nan 8.230 nan 0.000 0.433 47 L N -1.604 119.147 121.223 -0.786 0.000 2.127 47 L HA -0.264 4.075 4.340 -0.002 0.000 0.211 47 L C 2.427 179.166 176.870 -0.219 0.000 1.089 47 L CA 1.019 55.626 54.840 -0.390 0.000 0.757 47 L CB -0.405 41.434 42.059 -0.367 0.000 0.899 47 L HN 0.278 nan 8.230 nan 0.000 0.434 48 L N -1.312 119.769 121.223 -0.236 0.000 2.044 48 L HA -0.194 4.145 4.340 -0.002 0.000 0.205 48 L C 2.421 179.251 176.870 -0.066 0.000 1.075 48 L CA 0.537 55.333 54.840 -0.074 0.000 0.747 48 L CB -0.365 41.666 42.059 -0.045 0.000 0.903 48 L HN 0.201 nan 8.230 nan 0.000 0.435 49 L N -0.990 120.121 121.223 -0.187 0.000 2.083 49 L HA -0.202 4.137 4.340 -0.002 0.000 0.209 49 L C 2.289 179.140 176.870 -0.031 0.000 1.083 49 L CA 1.656 56.414 54.840 -0.136 0.000 0.752 49 L CB -1.338 40.579 42.059 -0.237 0.000 0.899 49 L HN 0.397 nan 8.230 nan 0.000 0.433 50 W N -0.241 121.004 121.300 -0.091 0.000 2.525 50 W HA -0.106 4.553 4.660 -0.000 0.000 0.259 50 W C 2.272 178.704 176.519 -0.145 0.000 1.253 50 W CA 0.622 57.910 57.345 -0.094 0.000 1.262 50 W CB -0.496 28.913 29.460 -0.085 0.000 1.122 50 W HN 0.254 nan 8.180 nan 0.000 0.607 51 E N -1.523 118.643 120.200 -0.057 0.000 2.431 51 E HA -0.013 4.336 4.350 -0.002 0.000 0.200 51 E C -0.045 176.220 176.600 -0.558 0.000 0.995 51 E CA 0.749 56.944 56.400 -0.342 0.000 0.915 51 E CB 0.074 29.460 29.700 -0.524 0.000 0.930 51 E HN 0.029 nan 8.360 nan 0.000 0.496 52 H N -0.862 118.227 119.070 0.032 0.000 2.974 52 H HA 0.240 4.795 4.556 -0.000 0.000 0.285 52 H C 0.972 176.305 175.328 0.009 0.000 1.227 52 H CA 0.400 56.455 56.048 0.011 0.000 1.569 52 H CB 0.550 30.306 29.762 -0.010 0.000 1.648 52 H HN 0.138 nan 8.280 nan 0.000 0.521 53 E N 2.504 122.765 120.200 0.101 0.000 2.246 53 E HA -0.217 4.132 4.350 -0.002 0.000 0.232 53 E C 0.539 177.171 176.600 0.053 0.000 1.087 53 E CA 2.263 58.705 56.400 0.070 0.000 0.964 53 E CB -0.496 29.238 29.700 0.056 0.000 0.827 53 E HN 0.493 nan 8.360 nan 0.000 0.476 54 T N -0.515 114.069 114.554 0.050 0.000 2.856 54 T HA 0.648 4.997 4.350 -0.002 0.000 0.283 54 T C -1.038 173.670 174.700 0.013 0.000 1.008 54 T CA -0.473 61.640 62.100 0.022 0.000 0.997 54 T CB 1.366 70.240 68.868 0.011 0.000 0.992 54 T HN 0.291 nan 8.240 nan 0.000 0.454 55 L N 1.369 122.586 121.223 -0.009 0.000 2.466 55 L HA 0.537 4.876 4.340 -0.002 0.000 0.258 55 L C 0.198 177.045 176.870 -0.039 0.000 0.973 55 L CA -0.396 54.426 54.840 -0.030 0.000 0.826 55 L CB 2.456 44.497 42.059 -0.030 0.000 1.372 55 L HN 0.614 nan 8.230 nan 0.000 0.409 56 T N 0.737 115.261 114.554 -0.049 0.000 2.904 56 T HA 0.307 4.656 4.350 -0.002 0.000 0.290 56 T C 1.405 176.075 174.700 -0.050 0.000 1.018 56 T CA -0.348 61.724 62.100 -0.046 0.000 1.075 56 T CB 1.274 70.113 68.868 -0.048 0.000 0.986 56 T HN 0.369 nan 8.240 nan 0.000 0.523 57 V N 3.737 123.625 119.914 -0.043 0.000 2.255 57 V HA -0.215 3.904 4.120 -0.002 0.000 0.247 57 V C 2.544 178.609 176.094 -0.049 0.000 1.051 57 V CA 2.253 64.526 62.300 -0.044 0.000 1.018 57 V CB -0.681 31.121 31.823 -0.035 0.000 0.641 57 V HN 0.934 nan 8.190 nan 0.000 0.445 58 K N 0.341 120.713 120.400 -0.047 0.000 2.097 58 K HA -0.235 4.084 4.320 -0.002 0.000 0.206 58 K C 2.246 178.806 176.600 -0.068 0.000 1.049 58 K CA 1.765 58.021 56.287 -0.051 0.000 0.933 58 K CB -0.333 32.140 32.500 -0.045 0.000 0.717 58 K HN 0.213 nan 8.250 nan 0.000 0.442 59 K N 1.068 121.425 120.400 -0.073 0.000 2.057 59 K HA -0.081 4.238 4.320 -0.002 0.000 0.206 59 K C 2.073 178.613 176.600 -0.099 0.000 1.050 59 K CA 1.643 57.875 56.287 -0.091 0.000 0.935 59 K CB -0.191 32.252 32.500 -0.095 0.000 0.715 59 K HN 0.367 nan 8.250 nan 0.000 0.439 60 M N -0.288 119.262 119.600 -0.084 0.000 2.086 60 M HA -0.123 4.356 4.480 -0.002 0.000 0.261 60 M C 1.983 178.231 176.300 -0.088 0.000 1.067 60 M CA 2.038 57.288 55.300 -0.083 0.000 1.116 60 M CB -0.459 32.096 32.600 -0.075 0.000 1.348 60 M HN 0.207 nan 8.290 nan 0.000 0.407 61 G N -0.215 108.539 108.800 -0.078 0.000 2.440 61 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.218 61 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.218 61 G C 1.240 176.072 174.900 -0.113 0.000 1.154 61 G CA 1.047 46.105 45.100 -0.071 0.000 0.767 61 G HN 0.582 nan 8.290 nan 0.000 0.552 62 E N 0.083 120.199 120.200 -0.140 0.000 2.058 62 E HA -0.161 4.188 4.350 -0.002 0.000 0.194 62 E C 2.745 179.133 176.600 -0.354 0.000 0.997 62 E CA 1.091 57.361 56.400 -0.217 0.000 0.801 62 E CB -0.108 29.491 29.700 -0.168 0.000 0.746 62 E HN 0.441 nan 8.360 nan 0.000 0.450 63 Q N 0.102 119.755 119.800 -0.244 0.000 2.046 63 Q HA -0.124 4.215 4.340 -0.002 0.000 0.200 63 Q C 2.177 178.068 176.000 -0.183 0.000 0.975 63 Q CA 0.874 56.545 55.803 -0.221 0.000 0.836 63 Q CB -0.158 28.515 28.738 -0.108 0.000 0.896 63 Q HN 0.222 nan 8.270 nan 0.000 0.428 64 L N -0.697 120.470 121.223 -0.093 0.000 2.478 64 L HA -0.027 4.312 4.340 -0.002 0.000 0.223 64 L C 0.032 177.008 176.870 0.176 0.000 1.140 64 L CA 0.816 55.675 54.840 0.031 0.000 0.842 64 L CB -1.039 41.007 42.059 -0.021 0.000 0.953 64 L HN 0.256 nan 8.230 nan 0.000 0.452 65 Y N -2.336 117.955 120.300 -0.015 0.000 4.032 65 Y HA -0.277 4.272 4.550 -0.002 0.000 0.230 65 Y C 0.489 176.384 175.900 -0.008 0.000 1.202 65 Y CA 0.005 58.102 58.100 -0.005 0.000 1.878 65 Y CB -1.946 36.517 38.460 0.005 0.000 1.586 65 Y HN 0.052 nan 8.280 nan 0.000 0.673 66 L N -0.193 121.073 121.223 0.073 0.000 2.211 66 L HA 0.740 5.079 4.340 -0.002 0.000 0.259 66 L C -0.117 176.762 176.870 0.014 0.000 1.031 66 L CA -1.023 53.844 54.840 0.045 0.000 0.877 66 L CB 1.613 43.685 42.059 0.021 0.000 1.457 66 L HN 0.110 nan 8.230 nan 0.000 0.466 67 D N -1.830 118.575 120.400 0.008 0.000 2.610 67 D HA 0.351 4.990 4.640 -0.002 0.000 0.271 67 D C -0.744 175.552 176.300 -0.006 0.000 1.174 67 D CA -0.608 53.390 54.000 -0.002 0.000 0.949 67 D CB 1.098 41.900 40.800 0.004 0.000 1.430 67 D HN 0.463 nan 8.370 nan 0.000 0.467 68 S N -1.761 113.932 115.700 -0.011 0.000 2.569 68 S HA 0.423 4.892 4.470 -0.002 0.000 0.274 68 S C 1.392 175.989 174.600 -0.005 0.000 1.353 68 S CA 0.381 58.575 58.200 -0.011 0.000 1.023 68 S CB 0.414 63.607 63.200 -0.012 0.000 0.876 68 S HN 1.820 nan 8.310 nan 0.000 0.540 69 G N 0.708 109.505 108.800 -0.004 0.000 2.313 69 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.215 69 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.215 69 G C 0.722 175.622 174.900 0.001 0.000 1.023 69 G CA 0.473 45.573 45.100 0.000 0.000 0.626 69 G HN 0.908 nan 8.290 nan 0.000 0.503 70 T N 0.192 114.745 114.554 -0.001 0.000 3.125 70 T HA 0.352 4.701 4.350 -0.002 0.000 0.252 70 T C 2.280 176.974 174.700 -0.011 0.000 0.981 70 T CA 0.665 62.764 62.100 -0.001 0.000 1.069 70 T CB 0.086 68.957 68.868 0.004 0.000 1.091 70 T HN 0.141 nan 8.240 nan 0.000 0.460 71 L N 1.339 122.552 121.223 -0.015 0.000 2.093 71 L HA -0.083 4.256 4.340 -0.002 0.000 0.208 71 L C 2.704 179.559 176.870 -0.025 0.000 1.085 71 L CA 1.266 56.090 54.840 -0.026 0.000 0.755 71 L CB -0.762 41.278 42.059 -0.030 0.000 0.904 71 L HN 0.331 nan 8.230 nan 0.000 0.435 72 T N -0.148 114.395 114.554 -0.018 0.000 2.737 72 T HA -0.077 4.272 4.350 -0.002 0.000 0.265 72 T C -0.568 174.123 174.700 -0.015 0.000 1.038 72 T CA 1.219 63.309 62.100 -0.017 0.000 1.144 72 T CB -0.914 67.947 68.868 -0.013 0.000 0.866 72 T HN 0.240 nan 8.240 nan 0.000 0.434 73 P HA 0.083 nan 4.420 nan 0.000 0.218 73 P C 1.694 178.987 177.300 -0.012 0.000 1.152 73 P CA 0.719 63.813 63.100 -0.009 0.000 0.826 73 P CB -0.084 31.613 31.700 -0.004 0.000 0.790 74 M N -1.047 118.543 119.600 -0.017 0.000 2.099 74 M HA -0.131 4.348 4.480 -0.002 0.000 0.262 74 M C 1.445 177.728 176.300 -0.029 0.000 1.067 74 M CA 1.791 57.078 55.300 -0.023 0.000 1.124 74 M CB -0.604 31.978 32.600 -0.030 0.000 1.353 74 M HN -0.163 nan 8.290 nan 0.000 0.410 75 L N 0.737 121.940 121.223 -0.033 0.000 2.127 75 L HA -0.180 4.159 4.340 -0.002 0.000 0.211 75 L C 2.195 179.049 176.870 -0.026 0.000 1.089 75 L CA 1.774 56.592 54.840 -0.036 0.000 0.757 75 L CB -0.996 41.041 42.059 -0.037 0.000 0.899 75 L HN 0.298 nan 8.230 nan 0.000 0.434 76 K N -1.131 119.258 120.400 -0.019 0.000 2.103 76 K HA -0.072 4.247 4.320 -0.002 0.000 0.204 76 K C 2.229 178.823 176.600 -0.010 0.000 1.052 76 K CA 0.804 57.083 56.287 -0.013 0.000 0.945 76 K CB -0.018 32.476 32.500 -0.009 0.000 0.722 76 K HN 0.217 nan 8.250 nan 0.000 0.443 77 R N 0.361 120.855 120.500 -0.010 0.000 2.075 77 R HA -0.018 4.321 4.340 -0.002 0.000 0.232 77 R C 2.288 178.584 176.300 -0.007 0.000 1.126 77 R CA 1.448 57.544 56.100 -0.006 0.000 0.963 77 R CB -0.166 30.131 30.300 -0.004 0.000 0.858 77 R HN 0.173 nan 8.270 nan 0.000 0.435 78 M N 0.068 119.659 119.600 -0.015 0.000 2.279 78 M HA -0.171 4.308 4.480 -0.002 0.000 0.264 78 M C 2.176 178.469 176.300 -0.012 0.000 1.062 78 M CA 1.451 56.740 55.300 -0.019 0.000 1.099 78 M CB -0.116 32.460 32.600 -0.039 0.000 1.394 78 M HN 0.201 nan 8.290 nan 0.000 0.426 79 E N 0.161 120.354 120.200 -0.012 0.000 2.028 79 E HA -0.218 4.131 4.350 -0.002 0.000 0.190 79 E C 2.107 178.707 176.600 -0.001 0.000 0.984 79 E CA 0.815 57.211 56.400 -0.007 0.000 0.800 79 E CB -0.045 29.650 29.700 -0.009 0.000 0.758 79 E HN 0.344 nan 8.360 nan 0.000 0.448 80 Q N 0.824 120.624 119.800 -0.001 0.000 2.248 80 Q HA -0.239 4.100 4.340 -0.002 0.000 0.208 80 Q C 1.686 177.690 176.000 0.007 0.000 0.984 80 Q CA 1.669 57.474 55.803 0.003 0.000 0.875 80 Q CB -0.055 28.684 28.738 0.003 0.000 0.910 80 Q HN 0.436 nan 8.270 nan 0.000 0.433 81 Q N -1.682 118.122 119.800 0.007 0.000 2.389 81 Q HA 0.073 4.412 4.340 -0.002 0.000 0.204 81 Q C 0.898 176.908 176.000 0.017 0.000 0.944 81 Q CA 0.598 56.409 55.803 0.013 0.000 0.908 81 Q CB 0.324 29.071 28.738 0.014 0.000 1.002 81 Q HN 0.619 nan 8.270 nan 0.000 0.493 82 G N 0.270 109.078 108.800 0.013 0.000 2.141 82 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.242 82 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.242 82 G C 0.577 175.491 174.900 0.023 0.000 0.982 82 G CA 0.244 45.354 45.100 0.017 0.000 0.662 82 G HN 0.321 nan 8.290 nan 0.000 0.527 83 L N -0.114 121.120 121.223 0.018 0.000 2.446 83 L HA 0.461 4.800 4.340 -0.002 0.000 0.219 83 L C 1.502 178.375 176.870 0.005 0.000 1.116 83 L CA 1.114 55.967 54.840 0.022 0.000 0.844 83 L CB -0.245 41.820 42.059 0.009 0.000 0.970 83 L HN 0.642 nan 8.230 nan 0.000 0.457 84 I N -4.125 116.442 120.570 -0.005 0.000 3.263 84 I HA 0.573 4.742 4.170 -0.002 0.000 0.314 84 I C -0.732 175.380 176.117 -0.008 0.000 1.269 84 I CA -0.675 60.617 61.300 -0.012 0.000 0.942 84 I CB 2.358 40.337 38.000 -0.035 0.000 1.305 84 I HN -0.176 nan 8.210 nan 0.000 0.474 85 T N -0.176 114.373 114.554 -0.008 0.000 2.916 85 T HA 0.692 5.041 4.350 -0.002 0.000 0.292 85 T C -0.619 174.074 174.700 -0.011 0.000 1.064 85 T CA -1.006 61.091 62.100 -0.006 0.000 1.011 85 T CB 1.984 70.852 68.868 -0.001 0.000 1.152 85 T HN 0.787 nan 8.240 nan 0.000 0.510 86 R N 0.293 120.787 120.500 -0.010 0.000 2.502 86 R HA 0.730 5.069 4.340 -0.002 0.000 0.300 86 R C -0.848 175.447 176.300 -0.009 0.000 0.984 86 R CA -0.868 55.224 56.100 -0.012 0.000 0.882 86 R CB 1.821 32.112 30.300 -0.014 0.000 1.180 86 R HN 0.926 nan 8.270 nan 0.000 0.444 87 K N 2.460 122.854 120.400 -0.010 0.000 2.464 87 K HA 0.457 4.776 4.320 -0.002 0.000 0.253 87 K C -0.388 176.206 176.600 -0.010 0.000 0.933 87 K CA -0.904 55.378 56.287 -0.008 0.000 0.801 87 K CB 1.644 34.140 32.500 -0.006 0.000 1.271 87 K HN 0.361 nan 8.250 nan 0.000 0.430 88 R N 0.933 121.428 120.500 -0.009 0.000 2.543 88 R HA 0.209 4.548 4.340 -0.002 0.000 0.277 88 R C 0.408 176.703 176.300 -0.010 0.000 1.074 88 R CA -0.109 55.985 56.100 -0.010 0.000 1.076 88 R CB 1.430 31.724 30.300 -0.008 0.000 0.993 88 R HN 0.781 nan 8.270 nan 0.000 0.459 89 S N 0.984 116.677 115.700 -0.011 0.000 2.565 89 S HA 0.048 4.517 4.470 -0.002 0.000 0.276 89 S C 0.761 175.355 174.600 -0.009 0.000 1.326 89 S CA -0.330 57.863 58.200 -0.011 0.000 1.045 89 S CB 0.735 63.927 63.200 -0.014 0.000 0.918 89 S HN 0.537 nan 8.310 nan 0.000 0.505 90 E N 1.896 122.091 120.200 -0.008 0.000 2.474 90 E HA 0.020 4.369 4.350 -0.002 0.000 0.194 90 E C 1.441 178.036 176.600 -0.008 0.000 1.041 90 E CA 0.057 56.453 56.400 -0.007 0.000 0.874 90 E CB 0.213 29.910 29.700 -0.006 0.000 0.914 90 E HN 0.836 nan 8.360 nan 0.000 0.498 91 E N 0.733 120.927 120.200 -0.009 0.000 2.122 91 E HA -0.149 4.199 4.350 -0.002 0.000 0.190 91 E C 1.323 177.916 176.600 -0.011 0.000 0.977 91 E CA 0.895 57.289 56.400 -0.010 0.000 0.820 91 E CB 0.387 30.080 29.700 -0.011 0.000 0.770 91 E HN 0.032 nan 8.360 nan 0.000 0.462 92 D N -1.405 118.988 120.400 -0.011 0.000 2.480 92 D HA 0.003 4.642 4.640 -0.002 0.000 0.243 92 D C 0.918 177.212 176.300 -0.011 0.000 1.120 92 D CA 1.278 55.270 54.000 -0.012 0.000 0.835 92 D CB 0.785 41.576 40.800 -0.015 0.000 1.204 92 D HN 0.213 nan 8.370 nan 0.000 0.513 93 E N 0.416 120.610 120.200 -0.010 0.000 3.649 93 E HA -0.374 3.975 4.350 -0.002 0.000 0.305 93 E C 1.553 178.147 176.600 -0.010 0.000 0.760 93 E CA 1.956 58.350 56.400 -0.009 0.000 1.038 93 E CB -2.207 27.488 29.700 -0.008 0.000 1.531 93 E HN 0.491 nan 8.360 nan 0.000 0.459 94 R N -0.811 119.683 120.500 -0.011 0.000 2.195 94 R HA 0.291 4.630 4.340 -0.002 0.000 0.197 94 R C 1.303 177.595 176.300 -0.014 0.000 0.990 94 R CA 0.647 56.740 56.100 -0.012 0.000 1.048 94 R CB 0.481 30.774 30.300 -0.012 0.000 0.997 94 R HN 0.281 nan 8.270 nan 0.000 0.502 95 S N 0.393 116.083 115.700 -0.016 0.000 2.586 95 S HA 0.317 4.786 4.470 -0.002 0.000 0.274 95 S C -0.430 174.159 174.600 -0.018 0.000 1.281 95 S CA -0.486 57.702 58.200 -0.019 0.000 1.035 95 S CB 1.309 64.496 63.200 -0.021 0.000 0.962 95 S HN -0.113 nan 8.310 nan 0.000 0.512 96 V N 5.415 125.317 119.914 -0.020 0.000 2.513 96 V HA 0.488 4.607 4.120 -0.002 0.000 0.299 96 V C -0.442 175.638 176.094 -0.022 0.000 1.035 96 V CA -0.645 61.644 62.300 -0.019 0.000 0.889 96 V CB 1.615 33.426 31.823 -0.019 0.000 0.988 96 V HN 0.735 nan 8.190 nan 0.000 0.440 97 L N 5.322 126.533 121.223 -0.019 0.000 2.307 97 L HA 0.534 4.873 4.340 -0.002 0.000 0.284 97 L C -0.636 176.221 176.870 -0.021 0.000 1.023 97 L CA -0.484 54.344 54.840 -0.020 0.000 0.810 97 L CB 1.594 43.644 42.059 -0.015 0.000 1.231 97 L HN 0.374 nan 8.230 nan 0.000 0.423 98 I N 2.523 123.078 120.570 -0.025 0.000 2.304 98 I HA 0.303 4.472 4.170 -0.002 0.000 0.291 98 I C 0.032 176.136 176.117 -0.022 0.000 1.018 98 I CA 0.147 61.430 61.300 -0.029 0.000 1.260 98 I CB 1.012 38.986 38.000 -0.043 0.000 1.390 98 I HN 0.529 nan 8.210 nan 0.000 0.475 99 S N 6.126 121.816 115.700 -0.016 0.000 2.532 99 S HA 0.593 5.062 4.470 -0.002 0.000 0.301 99 S C -0.392 174.205 174.600 -0.005 0.000 1.083 99 S CA -0.580 57.617 58.200 -0.005 0.000 1.025 99 S CB 2.451 65.652 63.200 0.003 0.000 1.056 99 S HN 0.371 nan 8.310 nan 0.000 0.494 100 L N 3.031 124.258 121.223 0.007 0.000 2.418 100 L HA 0.542 4.881 4.340 -0.002 0.000 0.265 100 L C 0.777 177.669 176.870 0.035 0.000 1.143 100 L CA 0.468 55.320 54.840 0.021 0.000 0.809 100 L CB 0.865 42.956 42.059 0.054 0.000 1.124 100 L HN 0.917 nan 8.230 nan 0.000 0.456 101 T N -0.653 113.927 114.554 0.043 0.000 2.919 101 T HA 0.379 4.728 4.350 -0.002 0.000 0.282 101 T C 0.824 175.558 174.700 0.056 0.000 1.020 101 T CA -0.183 61.942 62.100 0.041 0.000 0.994 101 T CB 1.021 69.908 68.868 0.032 0.000 1.180 101 T HN 0.557 nan 8.240 nan 0.000 0.566 102 E N 0.843 121.070 120.200 0.045 0.000 2.045 102 E HA -0.248 4.101 4.350 -0.002 0.000 0.212 102 E C 1.599 178.236 176.600 0.061 0.000 1.039 102 E CA 2.482 58.909 56.400 0.045 0.000 0.860 102 E CB -0.647 29.072 29.700 0.032 0.000 0.776 102 E HN 0.698 nan 8.360 nan 0.000 0.467 103 D N -0.667 119.768 120.400 0.058 0.000 2.149 103 D HA -0.152 4.487 4.640 -0.002 0.000 0.198 103 D C 1.932 178.301 176.300 0.115 0.000 0.990 103 D CA 1.430 55.473 54.000 0.072 0.000 0.839 103 D CB -0.719 40.116 40.800 0.059 0.000 0.948 103 D HN 0.446 nan 8.370 nan 0.000 0.460 104 G N 0.946 109.816 108.800 0.116 0.000 2.442 104 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.219 104 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.219 104 G C 1.707 176.800 174.900 0.322 0.000 1.141 104 G CA 1.222 46.421 45.100 0.166 0.000 0.763 104 G HN 0.421 nan 8.290 nan 0.000 0.554 105 A N 0.123 123.081 122.820 0.229 0.000 1.935 105 A HA 0.322 4.641 4.320 -0.002 0.000 0.214 105 A C 2.356 179.996 177.584 0.094 0.000 1.178 105 A CA 0.638 52.808 52.037 0.222 0.000 0.640 105 A CB -0.227 18.847 19.000 0.124 0.000 0.825 105 A HN 0.320 nan 8.150 nan 0.000 0.447 106 L N -0.807 120.463 121.223 0.077 0.000 2.201 106 L HA -0.128 4.211 4.340 -0.002 0.000 0.212 106 L C 2.393 179.272 176.870 0.015 0.000 1.105 106 L CA 0.592 55.446 54.840 0.022 0.000 0.775 106 L CB -0.375 41.703 42.059 0.031 0.000 0.913 106 L HN 0.394 nan 8.230 nan 0.000 0.440 107 L N 0.434 121.725 121.223 0.113 0.000 2.191 107 L HA -0.223 4.115 4.340 -0.002 0.000 0.212 107 L C 2.515 179.398 176.870 0.022 0.000 1.103 107 L CA 1.665 56.603 54.840 0.163 0.000 0.769 107 L CB -0.615 41.646 42.059 0.336 0.000 0.908 107 L HN 0.168 nan 8.230 nan 0.000 0.438 108 K N -0.199 119.998 120.400 -0.337 0.000 2.152 108 K HA -0.234 4.085 4.320 -0.002 0.000 0.206 108 K C 1.741 177.993 176.600 -0.581 0.000 1.048 108 K CA 1.760 57.302 56.287 -1.243 0.000 0.933 108 K CB -0.113 31.284 32.500 -1.839 0.000 0.721 108 K HN 0.504 nan 8.250 nan 0.000 0.447 109 E N 0.296 120.308 120.200 -0.313 0.000 2.209 109 E HA -0.174 4.175 4.350 -0.002 0.000 0.196 109 E C 1.134 177.662 176.600 -0.120 0.000 0.993 109 E CA 1.095 57.387 56.400 -0.181 0.000 0.819 109 E CB 0.099 29.735 29.700 -0.107 0.000 0.745 109 E HN 0.332 nan 8.360 nan 0.000 0.477 110 K N -0.598 119.750 120.400 -0.087 0.000 2.372 110 K HA 0.250 4.569 4.320 -0.002 0.000 0.200 110 K C 1.012 177.620 176.600 0.013 0.000 1.022 110 K CA 0.224 56.498 56.287 -0.020 0.000 1.125 110 K CB 1.142 33.655 32.500 0.021 0.000 0.855 110 K HN -0.022 nan 8.250 nan 0.000 0.524 111 A N 0.637 123.445 122.820 -0.021 0.000 2.431 111 A HA 0.084 4.403 4.320 -0.002 0.000 0.239 111 A C 1.729 179.354 177.584 0.069 0.000 1.230 111 A CA -0.129 51.969 52.037 0.103 0.000 0.928 111 A CB 0.142 19.318 19.000 0.293 0.000 1.006 111 A HN 0.073 nan 8.150 nan 0.000 0.520 112 V N 0.438 120.336 119.914 -0.027 0.000 2.594 112 V HA -0.210 3.909 4.120 -0.002 0.000 0.253 112 V C 1.524 177.624 176.094 0.010 0.000 1.069 112 V CA 2.668 64.956 62.300 -0.019 0.000 1.082 112 V CB -0.390 31.397 31.823 -0.059 0.000 0.680 112 V HN 0.585 nan 8.190 nan 0.000 0.469 113 D N -0.777 119.626 120.400 0.004 0.000 2.347 113 D HA 0.001 4.640 4.640 -0.002 0.000 0.213 113 D C 1.767 178.061 176.300 -0.009 0.000 0.985 113 D CA 0.379 54.375 54.000 -0.006 0.000 0.879 113 D CB 0.032 40.822 40.800 -0.017 0.000 0.919 113 D HN 0.381 nan 8.370 nan 0.000 0.526 114 I N 1.250 121.831 120.570 0.018 0.000 2.069 114 I HA -0.204 3.965 4.170 -0.002 0.000 0.237 114 I C -0.715 175.384 176.117 -0.030 0.000 1.053 114 I CA 1.477 62.765 61.300 -0.019 0.000 1.311 114 I CB -1.455 36.585 38.000 0.065 0.000 1.030 114 I HN 0.024 nan 8.210 nan 0.000 0.398 115 P HA -0.133 nan 4.420 nan 0.000 0.216 115 P C 1.681 178.990 177.300 0.014 0.000 1.153 115 P CA 1.914 65.062 63.100 0.082 0.000 0.858 115 P CB -0.299 31.481 31.700 0.134 0.000 0.789 116 G N -1.139 107.665 108.800 0.007 0.000 2.421 116 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.216 116 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.216 116 G C 1.487 176.365 174.900 -0.038 0.000 1.171 116 G CA 1.484 46.578 45.100 -0.010 0.000 0.775 116 G HN 0.184 nan 8.290 nan 0.000 0.543 117 T N 1.512 116.028 114.554 -0.064 0.000 2.821 117 T HA -0.037 4.312 4.350 -0.002 0.000 0.267 117 T C 2.351 176.978 174.700 -0.122 0.000 1.046 117 T CA 0.726 62.772 62.100 -0.090 0.000 1.139 117 T CB -0.040 68.760 68.868 -0.112 0.000 0.871 117 T HN 0.078 nan 8.240 nan 0.000 0.454 118 I N 0.905 121.375 120.570 -0.167 0.000 2.163 118 I HA -0.053 4.116 4.170 -0.002 0.000 0.240 118 I C 2.345 178.406 176.117 -0.093 0.000 1.081 118 I CA 0.986 62.167 61.300 -0.197 0.000 1.353 118 I CB -1.267 36.563 38.000 -0.284 0.000 1.054 118 I HN 0.217 nan 8.210 nan 0.000 0.407 119 L N 1.587 122.781 121.223 -0.048 0.000 2.079 119 L HA -0.121 4.218 4.340 -0.002 0.000 0.210 119 L C 2.345 179.200 176.870 -0.026 0.000 1.081 119 L CA 2.091 56.920 54.840 -0.018 0.000 0.752 119 L CB -1.260 40.801 42.059 0.002 0.000 0.896 119 L HN 0.240 nan 8.230 nan 0.000 0.433 120 G N -1.160 107.618 108.800 -0.036 0.000 2.443 120 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.219 120 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.219 120 G C 1.621 176.498 174.900 -0.038 0.000 1.131 120 G CA 0.592 45.672 45.100 -0.033 0.000 0.775 120 G HN 0.412 nan 8.290 nan 0.000 0.547 121 L N 0.916 122.107 121.223 -0.054 0.000 2.465 121 L HA 0.093 4.432 4.340 -0.002 0.000 0.224 121 L C 0.949 177.793 176.870 -0.042 0.000 1.145 121 L CA 0.416 55.222 54.840 -0.056 0.000 0.834 121 L CB 0.085 42.094 42.059 -0.083 0.000 0.944 121 L HN 0.072 nan 8.230 nan 0.000 0.451 122 S N 0.903 116.583 115.700 -0.034 0.000 2.979 122 S HA 0.094 4.563 4.470 -0.002 0.000 0.210 122 S C 0.805 175.395 174.600 -0.017 0.000 1.364 122 S CA -0.477 57.709 58.200 -0.024 0.000 1.208 122 S CB -0.100 63.089 63.200 -0.017 0.000 1.167 122 S HN 0.283 nan 8.310 nan 0.000 0.519 123 K N -0.151 120.239 120.400 -0.018 0.000 2.708 123 K HA 0.168 4.487 4.320 -0.002 0.000 0.219 123 K C 0.269 176.862 176.600 -0.011 0.000 1.068 123 K CA -0.261 56.018 56.287 -0.013 0.000 1.212 123 K CB -1.052 31.440 32.500 -0.014 0.000 0.978 123 K HN 0.424 nan 8.250 nan 0.000 0.475 124 Q N 1.577 121.370 119.800 -0.011 0.000 2.256 124 Q HA 0.123 4.462 4.340 -0.002 0.000 0.281 124 Q C 0.911 176.907 176.000 -0.006 0.000 1.162 124 Q CA 0.691 56.488 55.803 -0.009 0.000 0.943 124 Q CB -0.913 27.819 28.738 -0.011 0.000 1.195 124 Q HN 0.687 nan 8.270 nan 0.000 0.403 125 S N 0.154 115.851 115.700 -0.005 0.000 3.061 125 S HA -0.148 4.320 4.470 -0.002 0.000 0.343 125 S C 1.371 175.970 174.600 -0.001 0.000 1.230 125 S CA 1.201 59.400 58.200 -0.002 0.000 1.003 125 S CB -2.149 61.050 63.200 -0.001 0.000 1.005 125 S HN 2.806 nan 8.310 nan 0.000 0.652 126 G N 0.578 109.377 108.800 -0.002 0.000 2.417 126 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.291 126 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.291 126 G C -0.413 174.488 174.900 0.001 0.000 1.094 126 G CA 0.271 45.371 45.100 -0.001 0.000 1.146 126 G HN 1.526 nan 8.290 nan 0.000 0.519 127 E N -0.092 120.108 120.200 0.000 0.000 2.248 127 E HA 0.511 4.860 4.350 -0.002 0.000 0.272 127 E C -0.651 175.951 176.600 0.003 0.000 1.008 127 E CA -1.089 55.312 56.400 0.001 0.000 0.856 127 E CB 1.487 31.187 29.700 -0.001 0.000 1.120 127 E HN -0.040 nan 8.360 nan 0.000 0.397 128 D N 2.988 123.392 120.400 0.006 0.000 2.541 128 D HA 0.048 4.687 4.640 -0.002 0.000 0.231 128 D C 0.821 177.126 176.300 0.009 0.000 1.163 128 D CA 0.042 54.047 54.000 0.009 0.000 1.077 128 D CB -0.099 40.709 40.800 0.013 0.000 1.110 128 D HN 0.507 nan 8.370 nan 0.000 0.499 129 L N 1.268 122.495 121.223 0.007 0.000 2.447 129 L HA -0.221 4.118 4.340 -0.002 0.000 0.225 129 L C 2.630 179.505 176.870 0.009 0.000 1.148 129 L CA 1.262 56.104 54.840 0.004 0.000 0.808 129 L CB -0.556 41.507 42.059 0.005 0.000 0.928 129 L HN 0.294 nan 8.230 nan 0.000 0.448 130 K N -0.165 120.247 120.400 0.020 0.000 2.137 130 K HA -0.001 4.318 4.320 -0.002 0.000 0.202 130 K C 2.228 178.851 176.600 0.039 0.000 1.052 130 K CA 1.223 57.532 56.287 0.036 0.000 0.961 130 K CB -1.088 31.438 32.500 0.042 0.000 0.741 130 K HN 0.424 nan 8.250 nan 0.000 0.452 131 Q N 0.264 120.081 119.800 0.028 0.000 2.172 131 Q HA 0.200 4.538 4.340 -0.002 0.000 0.200 131 Q C 2.277 178.287 176.000 0.017 0.000 0.964 131 Q CA 1.564 57.385 55.803 0.029 0.000 0.855 131 Q CB -0.648 28.103 28.738 0.022 0.000 0.918 131 Q HN 0.516 nan 8.270 nan 0.000 0.444 132 L N 0.522 121.745 121.223 -0.000 0.000 1.976 132 L HA -0.082 4.257 4.340 -0.002 0.000 0.209 132 L C 2.293 179.129 176.870 -0.056 0.000 1.071 132 L CA 2.552 57.380 54.840 -0.022 0.000 0.746 132 L CB -0.670 41.374 42.059 -0.024 0.000 0.890 132 L HN 0.412 nan 8.230 nan 0.000 0.432 133 K N -0.783 119.570 120.400 -0.078 0.000 2.034 133 K HA -0.238 4.081 4.320 -0.002 0.000 0.214 133 K C 2.318 178.775 176.600 -0.239 0.000 1.051 133 K CA 1.958 58.120 56.287 -0.209 0.000 0.931 133 K CB -0.651 31.756 32.500 -0.156 0.000 0.715 133 K HN 0.417 nan 8.250 nan 0.000 0.446 134 S N 0.308 116.020 115.700 0.019 0.000 2.374 134 S HA -0.223 4.246 4.470 -0.002 0.000 0.227 134 S C 2.022 176.698 174.600 0.128 0.000 1.037 134 S CA 1.454 59.783 58.200 0.216 0.000 1.024 134 S CB -0.279 63.023 63.200 0.169 0.000 0.861 134 S HN 0.412 nan 8.310 nan 0.000 0.456 135 A N 1.153 123.996 122.820 0.038 0.000 1.902 135 A HA 0.032 4.351 4.320 -0.002 0.000 0.217 135 A C 2.194 179.781 177.584 0.005 0.000 1.181 135 A CA 1.521 53.573 52.037 0.025 0.000 0.623 135 A CB -0.765 18.238 19.000 0.006 0.000 0.818 135 A HN 0.587 nan 8.150 nan 0.000 0.443 136 L N -2.200 118.983 121.223 -0.066 0.000 2.141 136 L HA -0.184 4.155 4.340 -0.002 0.000 0.209 136 L C 2.499 179.331 176.870 -0.062 0.000 1.094 136 L CA 1.165 55.945 54.840 -0.100 0.000 0.763 136 L CB -0.689 41.265 42.059 -0.175 0.000 0.908 136 L HN 0.484 nan 8.230 nan 0.000 0.437 137 Y N 0.734 121.042 120.300 0.014 0.000 2.049 137 Y HA -0.340 4.208 4.550 -0.003 0.000 0.277 137 Y C 3.150 179.062 175.900 0.019 0.000 1.143 137 Y CA 1.948 60.062 58.100 0.023 0.000 1.115 137 Y CB -0.729 37.750 38.460 0.031 0.000 0.975 137 Y HN 0.303 nan 8.280 nan 0.000 0.487 138 T N -1.079 113.597 114.554 0.203 0.000 2.788 138 T HA -0.212 4.137 4.350 -0.002 0.000 0.268 138 T C 1.803 176.545 174.700 0.070 0.000 1.044 138 T CA 1.207 63.376 62.100 0.114 0.000 1.139 138 T CB -0.808 68.112 68.868 0.087 0.000 0.867 138 T HN 0.208 nan 8.240 nan 0.000 0.454 139 L N 1.066 122.318 121.223 0.048 0.000 2.012 139 L HA 0.113 4.452 4.340 -0.002 0.000 0.210 139 L C 2.308 179.183 176.870 0.007 0.000 1.073 139 L CA 1.579 56.430 54.840 0.018 0.000 0.748 139 L CB -1.261 40.797 42.059 -0.003 0.000 0.891 139 L HN 0.313 nan 8.230 nan 0.000 0.431 140 L N -0.224 120.999 121.223 -0.000 0.000 2.127 140 L HA -0.191 4.148 4.340 -0.002 0.000 0.211 140 L C 2.283 179.164 176.870 0.019 0.000 1.089 140 L CA 1.797 56.613 54.840 -0.040 0.000 0.757 140 L CB -0.751 41.269 42.059 -0.066 0.000 0.899 140 L HN 0.481 nan 8.230 nan 0.000 0.434 141 E N -1.509 118.734 120.200 0.073 0.000 2.216 141 E HA -0.106 4.243 4.350 -0.002 0.000 0.192 141 E C 1.844 178.481 176.600 0.062 0.000 0.988 141 E CA 1.211 57.665 56.400 0.090 0.000 0.834 141 E CB -0.127 29.628 29.700 0.092 0.000 0.772 141 E HN 0.524 nan 8.360 nan 0.000 0.479 142 T N 2.201 116.782 114.554 0.044 0.000 2.668 142 T HA -0.070 4.279 4.350 -0.002 0.000 0.262 142 T C 1.281 175.998 174.700 0.027 0.000 1.045 142 T CA 0.764 62.883 62.100 0.032 0.000 1.152 142 T CB -0.212 68.671 68.868 0.024 0.000 0.864 142 T HN 0.108 nan 8.240 nan 0.000 0.419 143 L N 2.151 123.384 121.223 0.017 0.000 2.697 143 L HA 0.362 4.701 4.340 -0.002 0.000 0.239 143 L C 0.980 177.866 176.870 0.026 0.000 1.430 143 L CA -0.616 54.231 54.840 0.012 0.000 1.193 143 L CB -1.854 40.200 42.059 -0.008 0.000 1.516 143 L HN 0.438 nan 8.230 nan 0.000 0.439 144 H N 0.000 119.096 119.070 0.044 0.000 2.539 144 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 144 H CA 0.000 56.088 56.048 0.067 0.000 1.023 144 H CB 0.000 29.813 29.762 0.085 0.000 1.292 144 H HN 0.000 nan 8.280 nan 0.000 0.496