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 3hx7_1_H DATA FIRST_RESID 1 DATA SEQUENCE MSSQIRQNYS TDVEAAVNSL VNLYLQASYT YLSLGFYFDR DDVALEGVSH DATA SEQUENCE FFRELAEEKR EGYERLLKMQ NQRGGRALFQ DIKKPAEDEW GKTPDAMKAA DATA SEQUENCE MALEKKLNQA LLDLHALGSA RTDPHLCDFL ETHFLDEEVK LIKKMGDHLT DATA SEQUENCE NLHRLGGPE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 S N -0.085 115.612 115.700 -0.005 0.000 2.600 2 S HA 0.659 5.128 4.470 -0.000 0.000 0.300 2 S C -0.590 174.009 174.600 -0.002 0.000 1.087 2 S CA -0.319 57.879 58.200 -0.003 0.000 0.965 2 S CB 1.852 65.051 63.200 -0.002 0.000 1.089 2 S HN 0.683 nan 8.310 nan 0.000 0.496 3 S N 1.734 117.435 115.700 0.002 0.000 2.525 3 S HA 0.053 4.523 4.470 -0.000 0.000 0.285 3 S C 1.422 176.018 174.600 -0.007 0.000 1.283 3 S CA 0.086 58.285 58.200 -0.002 0.000 1.072 3 S CB 0.464 63.666 63.200 0.003 0.000 0.867 3 S HN 0.810 nan 8.310 nan 0.000 0.492 4 Q N 4.746 124.539 119.800 -0.012 0.000 2.297 4 Q HA -0.147 4.193 4.340 -0.000 0.000 0.208 4 Q C 1.353 177.340 176.000 -0.021 0.000 0.981 4 Q CA 2.050 57.844 55.803 -0.015 0.000 0.876 4 Q CB -0.347 28.382 28.738 -0.015 0.000 0.921 4 Q HN 0.978 nan 8.270 nan 0.000 0.446 5 I N -2.864 117.689 120.570 -0.029 0.000 4.057 5 I HA 0.282 4.452 4.170 -0.000 0.000 0.334 5 I C 0.831 176.919 176.117 -0.049 0.000 1.308 5 I CA -0.739 60.535 61.300 -0.043 0.000 1.125 5 I CB 0.098 38.063 38.000 -0.059 0.000 1.034 5 I HN -0.086 nan 8.210 nan 0.000 0.401 6 R N 3.021 123.504 120.500 -0.028 0.000 2.585 6 R HA 0.129 4.469 4.340 -0.000 0.000 0.275 6 R C -0.404 175.896 176.300 -0.001 0.000 1.018 6 R CA 0.592 56.689 56.100 -0.005 0.000 1.072 6 R CB 0.378 30.701 30.300 0.038 0.000 0.953 6 R HN 0.551 nan 8.270 nan 0.000 0.419 7 Q N 3.584 123.390 119.800 0.010 0.000 2.429 7 Q HA 0.028 4.368 4.340 -0.000 0.000 0.247 7 Q C -1.172 174.849 176.000 0.035 0.000 0.915 7 Q CA -0.388 55.421 55.803 0.010 0.000 0.971 7 Q CB 0.886 29.611 28.738 -0.021 0.000 1.468 7 Q HN 0.858 nan 8.270 nan 0.000 0.439 8 N N 2.213 120.943 118.700 0.050 0.000 2.782 8 N HA -0.250 4.490 4.740 -0.000 0.000 0.251 8 N C -2.028 173.564 175.510 0.136 0.000 1.101 8 N CA 1.122 54.209 53.050 0.062 0.000 0.764 8 N CB -1.063 37.449 38.487 0.041 0.000 1.122 8 N HN 0.584 nan 8.380 nan 0.000 0.561 9 Y N 1.342 121.623 120.300 -0.031 0.000 2.854 9 Y HA 0.462 5.012 4.550 -0.000 0.000 0.330 9 Y C 0.198 176.081 175.900 -0.028 0.000 1.037 9 Y CA -0.821 57.261 58.100 -0.030 0.000 1.263 9 Y CB -0.153 38.281 38.460 -0.042 0.000 1.120 9 Y HN 0.235 nan 8.280 nan 0.000 0.532 10 S N 0.868 116.468 115.700 -0.166 0.000 2.566 10 S HA -0.033 4.436 4.470 -0.000 0.000 0.280 10 S C 1.421 175.832 174.600 -0.314 0.000 1.343 10 S CA 0.139 58.226 58.200 -0.188 0.000 1.036 10 S CB 0.907 64.033 63.200 -0.124 0.000 0.866 10 S HN 0.739 nan 8.310 nan 0.000 0.526 11 T N -1.063 113.373 114.554 -0.197 0.000 2.833 11 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 11 T C 1.249 175.840 174.700 -0.182 0.000 1.054 11 T CA 1.229 63.219 62.100 -0.183 0.000 1.135 11 T CB -0.719 68.086 68.868 -0.105 0.000 0.869 11 T HN 0.817 nan 8.240 nan 0.000 0.466 12 D N 1.404 121.710 120.400 -0.156 0.000 2.149 12 D HA -0.038 4.602 4.640 -0.000 0.000 0.201 12 D C 2.129 178.339 176.300 -0.150 0.000 0.972 12 D CA 0.469 54.395 54.000 -0.122 0.000 0.835 12 D CB -0.888 39.862 40.800 -0.084 0.000 0.966 12 D HN 0.392 nan 8.370 nan 0.000 0.476 13 V N 1.124 120.908 119.914 -0.216 0.000 2.358 13 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 13 V C 2.658 178.581 176.094 -0.285 0.000 1.047 13 V CA 1.974 64.139 62.300 -0.226 0.000 1.035 13 V CB -0.586 31.080 31.823 -0.262 0.000 0.658 13 V HN 0.276 nan 8.190 nan 0.000 0.452 14 E N 0.238 120.140 120.200 -0.497 0.000 2.070 14 E HA -0.276 4.074 4.350 -0.000 0.000 0.197 14 E C 2.178 178.699 176.600 -0.132 0.000 1.004 14 E CA 1.731 57.912 56.400 -0.365 0.000 0.805 14 E CB -0.184 29.302 29.700 -0.356 0.000 0.744 14 E HN 0.574 nan 8.360 nan 0.000 0.451 15 A N 0.927 123.671 122.820 -0.126 0.000 1.929 15 A HA 0.050 4.369 4.320 -0.000 0.000 0.216 15 A C 2.344 179.899 177.584 -0.048 0.000 1.176 15 A CA 1.423 53.415 52.037 -0.074 0.000 0.628 15 A CB -0.526 18.433 19.000 -0.068 0.000 0.816 15 A HN 0.399 nan 8.150 nan 0.000 0.444 16 A N -0.531 122.258 122.820 -0.052 0.000 2.019 16 A HA 0.036 4.356 4.320 -0.000 0.000 0.219 16 A C 2.155 179.736 177.584 -0.005 0.000 1.164 16 A CA 1.685 53.708 52.037 -0.023 0.000 0.644 16 A CB -0.666 18.318 19.000 -0.026 0.000 0.805 16 A HN 0.335 nan 8.150 nan 0.000 0.449 17 V N 0.711 120.623 119.914 -0.005 0.000 2.379 17 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 17 V C 2.263 178.369 176.094 0.021 0.000 1.044 17 V CA 1.904 64.216 62.300 0.021 0.000 1.036 17 V CB -0.787 31.078 31.823 0.069 0.000 0.664 17 V HN 0.574 nan 8.190 nan 0.000 0.453 18 N N 0.028 118.728 118.700 0.001 0.000 2.166 18 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 18 N C 2.165 177.689 175.510 0.024 0.000 1.019 18 N CA 1.780 54.825 53.050 -0.009 0.000 0.856 18 N CB -0.203 38.252 38.487 -0.055 0.000 0.993 18 N HN 0.481 nan 8.380 nan 0.000 0.426 19 S N 0.839 116.552 115.700 0.021 0.000 2.368 19 S HA -0.067 4.403 4.470 -0.000 0.000 0.224 19 S C 1.926 176.567 174.600 0.068 0.000 1.029 19 S CA 0.487 58.710 58.200 0.038 0.000 0.988 19 S CB -0.200 63.015 63.200 0.024 0.000 0.838 19 S HN 0.168 nan 8.310 nan 0.000 0.462 20 L N 1.632 122.894 121.223 0.064 0.000 2.093 20 L HA 0.083 4.423 4.340 -0.000 0.000 0.208 20 L C 2.401 179.359 176.870 0.146 0.000 1.085 20 L CA 1.426 56.324 54.840 0.096 0.000 0.755 20 L CB -0.829 41.239 42.059 0.015 0.000 0.904 20 L HN 0.230 nan 8.230 nan 0.000 0.435 21 V N 0.242 120.221 119.914 0.108 0.000 2.343 21 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 21 V C 2.513 178.696 176.094 0.149 0.000 1.051 21 V CA 2.033 64.427 62.300 0.156 0.000 1.036 21 V CB -0.806 31.121 31.823 0.172 0.000 0.654 21 V HN 0.651 nan 8.190 nan 0.000 0.451 22 N N -0.022 118.750 118.700 0.120 0.000 2.166 22 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 22 N C 1.860 177.427 175.510 0.095 0.000 1.019 22 N CA 1.307 54.407 53.050 0.083 0.000 0.856 22 N CB -0.058 38.475 38.487 0.077 0.000 0.993 22 N HN 0.370 nan 8.380 nan 0.000 0.426 23 L N 0.398 121.710 121.223 0.149 0.000 2.131 23 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 23 L C 1.721 178.697 176.870 0.177 0.000 1.092 23 L CA 1.345 56.276 54.840 0.151 0.000 0.759 23 L CB -0.671 41.494 42.059 0.177 0.000 0.903 23 L HN 0.173 nan 8.230 nan 0.000 0.435 24 Y N -1.332 119.026 120.300 0.097 0.000 2.286 24 Y HA -0.081 4.469 4.550 -0.000 0.000 0.293 24 Y C 2.268 178.239 175.900 0.117 0.000 1.124 24 Y CA 0.954 59.159 58.100 0.175 0.000 1.178 24 Y CB -0.234 38.410 38.460 0.308 0.000 1.010 24 Y HN 0.059 nan 8.280 nan 0.000 0.536 25 L N -0.522 120.728 121.223 0.045 0.000 2.083 25 L HA -0.289 4.051 4.340 -0.000 0.000 0.209 25 L C 2.451 179.310 176.870 -0.018 0.000 1.083 25 L CA 1.649 56.358 54.840 -0.218 0.000 0.752 25 L CB -0.462 41.394 42.059 -0.337 0.000 0.899 25 L HN 0.223 nan 8.230 nan 0.000 0.433 26 Q N -0.333 119.488 119.800 0.035 0.000 2.046 26 Q HA -0.181 4.159 4.340 -0.000 0.000 0.200 26 Q C 2.326 178.364 176.000 0.063 0.000 0.975 26 Q CA 1.768 57.618 55.803 0.079 0.000 0.836 26 Q CB -0.128 28.645 28.738 0.058 0.000 0.896 26 Q HN 0.490 nan 8.270 nan 0.000 0.428 27 A N -0.205 122.613 122.820 -0.003 0.000 1.940 27 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 27 A C 2.177 179.759 177.584 -0.004 0.000 1.176 27 A CA 1.915 53.884 52.037 -0.113 0.000 0.631 27 A CB -1.083 17.805 19.000 -0.187 0.000 0.814 27 A HN 0.453 nan 8.150 nan 0.000 0.446 28 S N -2.008 113.793 115.700 0.169 0.000 2.356 28 S HA -0.191 4.279 4.470 -0.000 0.000 0.223 28 S C 1.966 176.734 174.600 0.280 0.000 1.032 28 S CA 1.588 59.958 58.200 0.283 0.000 1.005 28 S CB -0.545 62.864 63.200 0.348 0.000 0.867 28 S HN 0.593 nan 8.310 nan 0.000 0.449 29 Y N 2.378 122.717 120.300 0.066 0.000 2.145 29 Y HA -0.063 4.487 4.550 -0.000 0.000 0.286 29 Y C 2.779 178.697 175.900 0.031 0.000 1.145 29 Y CA 1.777 59.908 58.100 0.051 0.000 1.148 29 Y CB -1.269 37.206 38.460 0.026 0.000 0.981 29 Y HN 0.273 nan 8.280 nan 0.000 0.507 30 T N -0.183 114.390 114.554 0.032 0.000 2.684 30 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 30 T C 1.637 176.153 174.700 -0.307 0.000 1.036 30 T CA 1.963 63.947 62.100 -0.193 0.000 1.148 30 T CB -0.572 68.095 68.868 -0.334 0.000 0.863 30 T HN 0.312 nan 8.240 nan 0.000 0.436 31 Y N 0.655 120.852 120.300 -0.172 0.000 2.274 31 Y HA 0.027 4.577 4.550 -0.000 0.000 0.290 31 Y C 2.064 177.946 175.900 -0.030 0.000 1.145 31 Y CA 0.006 57.986 58.100 -0.200 0.000 1.203 31 Y CB -0.783 37.620 38.460 -0.094 0.000 0.984 31 Y HN 0.126 nan 8.280 nan 0.000 0.533 32 L N -1.036 120.336 121.223 0.249 0.000 2.017 32 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 32 L C 2.598 179.671 176.870 0.338 0.000 1.073 32 L CA 1.938 56.974 54.840 0.327 0.000 0.745 32 L CB -1.147 41.117 42.059 0.342 0.000 0.894 32 L HN 0.127 nan 8.230 nan 0.000 0.432 33 S N -0.826 114.981 115.700 0.178 0.000 2.351 33 S HA -0.200 4.270 4.470 -0.000 0.000 0.220 33 S C 2.038 176.788 174.600 0.249 0.000 1.035 33 S CA 1.831 60.172 58.200 0.235 0.000 1.031 33 S CB -0.487 62.866 63.200 0.256 0.000 0.928 33 S HN 0.465 nan 8.310 nan 0.000 0.433 34 L N 0.764 121.875 121.223 -0.187 0.000 2.043 34 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 34 L C 2.684 179.801 176.870 0.412 0.000 1.075 34 L CA 1.373 56.046 54.840 -0.279 0.000 0.752 34 L CB -0.953 40.555 42.059 -0.918 0.000 0.891 34 L HN 0.487 nan 8.230 nan 0.000 0.432 35 G N -0.753 108.261 108.800 0.357 0.000 2.404 35 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.215 35 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.215 35 G C 1.250 176.271 174.900 0.203 0.000 1.174 35 G CA 0.405 45.697 45.100 0.320 0.000 0.780 35 G HN 0.258 nan 8.290 nan 0.000 0.537 36 F N -0.790 119.332 119.950 0.287 0.000 2.748 36 F HA 0.195 4.722 4.527 -0.000 0.000 0.299 36 F C 2.007 177.970 175.800 0.271 0.000 1.154 36 F CA -0.122 58.023 58.000 0.241 0.000 1.446 36 F CB -0.069 39.042 39.000 0.185 0.000 1.112 36 F HN 0.236 nan 8.300 nan 0.000 0.584 37 Y N -0.638 119.866 120.300 0.340 0.000 2.206 37 Y HA -0.092 4.458 4.550 -0.000 0.000 0.292 37 Y C 1.596 177.533 175.900 0.062 0.000 1.123 37 Y CA 1.332 59.560 58.100 0.214 0.000 1.142 37 Y CB -0.736 37.900 38.460 0.292 0.000 1.006 37 Y HN -0.014 nan 8.280 nan 0.000 0.518 38 F N 0.323 120.347 119.950 0.124 0.000 2.802 38 F HA 0.019 4.546 4.527 -0.000 0.000 0.300 38 F C 1.565 177.327 175.800 -0.063 0.000 1.168 38 F CA 1.109 59.096 58.000 -0.022 0.000 1.433 38 F CB -0.140 38.936 39.000 0.128 0.000 1.115 38 F HN 0.173 nan 8.300 nan 0.000 0.582 39 D N -0.394 120.046 120.400 0.066 0.000 2.366 39 D HA 0.030 4.669 4.640 -0.000 0.000 0.205 39 D C 0.775 177.073 176.300 -0.003 0.000 1.022 39 D CA 0.080 54.086 54.000 0.011 0.000 0.868 39 D CB 0.333 41.096 40.800 -0.060 0.000 0.953 39 D HN 0.014 nan 8.370 nan 0.000 0.514 40 R N 1.334 121.807 120.500 -0.045 0.000 2.679 40 R HA 0.056 4.396 4.340 -0.000 0.000 0.268 40 R C 1.136 177.393 176.300 -0.071 0.000 1.044 40 R CA 0.523 56.592 56.100 -0.052 0.000 1.105 40 R CB 0.392 30.630 30.300 -0.103 0.000 0.989 40 R HN 0.320 nan 8.270 nan 0.000 0.447 41 D N 2.008 122.386 120.400 -0.037 0.000 2.221 41 D HA -0.190 4.450 4.640 -0.000 0.000 0.204 41 D C 0.404 176.673 176.300 -0.051 0.000 0.982 41 D CA 1.226 55.206 54.000 -0.033 0.000 0.857 41 D CB -0.091 40.700 40.800 -0.015 0.000 0.934 41 D HN 0.608 nan 8.370 nan 0.000 0.475 42 D N 0.291 120.646 120.400 -0.074 0.000 2.325 42 D HA 0.007 4.647 4.640 -0.000 0.000 0.225 42 D C 1.506 177.727 176.300 -0.131 0.000 1.096 42 D CA -0.137 53.815 54.000 -0.081 0.000 0.844 42 D CB 0.578 41.340 40.800 -0.064 0.000 0.925 42 D HN 0.286 nan 8.370 nan 0.000 0.513 43 V N -0.392 119.419 119.914 -0.172 0.000 3.165 43 V HA 0.335 4.455 4.120 -0.000 0.000 0.231 43 V C 1.081 177.117 176.094 -0.096 0.000 1.365 43 V CA 0.045 62.206 62.300 -0.232 0.000 1.286 43 V CB -0.430 31.064 31.823 -0.547 0.000 1.081 43 V HN 0.273 nan 8.190 nan 0.000 0.477 44 A N 1.421 124.200 122.820 -0.068 0.000 2.103 44 A HA -0.217 4.103 4.320 -0.000 0.000 0.269 44 A C 0.072 177.674 177.584 0.029 0.000 1.346 44 A CA 1.119 53.148 52.037 -0.013 0.000 0.755 44 A CB -1.672 17.318 19.000 -0.017 0.000 1.146 44 A HN 0.528 nan 8.150 nan 0.000 0.330 45 L N 0.450 121.727 121.223 0.090 0.000 2.556 45 L HA 0.213 4.553 4.340 -0.000 0.000 0.243 45 L C 1.420 178.332 176.870 0.071 0.000 1.331 45 L CA -0.066 54.839 54.840 0.108 0.000 0.927 45 L CB 0.757 42.957 42.059 0.235 0.000 1.219 45 L HN 0.781 nan 8.230 nan 0.000 0.490 46 E N 1.529 121.742 120.200 0.021 0.000 2.147 46 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 46 E C 1.855 178.444 176.600 -0.018 0.000 1.005 46 E CA 1.787 58.186 56.400 -0.003 0.000 0.810 46 E CB 0.288 29.970 29.700 -0.030 0.000 0.736 46 E HN 0.809 nan 8.360 nan 0.000 0.460 47 G N 0.275 109.045 108.800 -0.049 0.000 2.418 47 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 47 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 47 G C 1.633 176.452 174.900 -0.135 0.000 1.158 47 G CA 0.973 46.028 45.100 -0.076 0.000 0.771 47 G HN 0.244 nan 8.290 nan 0.000 0.545 48 V N 0.625 120.403 119.914 -0.226 0.000 2.453 48 V HA -0.128 3.992 4.120 -0.000 0.000 0.247 48 V C 2.989 178.833 176.094 -0.417 0.000 1.048 48 V CA 2.036 64.037 62.300 -0.498 0.000 1.049 48 V CB -0.117 31.276 31.823 -0.716 0.000 0.672 48 V HN 0.486 nan 8.190 nan 0.000 0.457 49 S N -0.931 114.703 115.700 -0.110 0.000 2.356 49 S HA -0.282 4.188 4.470 -0.000 0.000 0.223 49 S C 2.130 176.733 174.600 0.005 0.000 1.032 49 S CA 1.789 60.014 58.200 0.041 0.000 1.005 49 S CB -0.530 62.713 63.200 0.073 0.000 0.867 49 S HN 0.759 nan 8.310 nan 0.000 0.449 50 H N -0.850 118.161 119.070 -0.097 0.000 2.353 50 H HA -0.132 4.424 4.556 -0.000 0.000 0.300 50 H C 2.068 177.331 175.328 -0.109 0.000 1.090 50 H CA 1.823 57.816 56.048 -0.091 0.000 1.327 50 H CB -0.463 29.254 29.762 -0.076 0.000 1.383 50 H HN 0.578 nan 8.280 nan 0.000 0.508 51 F N 0.683 120.443 119.950 -0.317 0.000 2.120 51 F HA -0.249 4.278 4.527 -0.000 0.000 0.300 51 F C 1.892 177.421 175.800 -0.452 0.000 1.095 51 F CA 1.687 59.414 58.000 -0.456 0.000 1.249 51 F CB -0.722 37.899 39.000 -0.631 0.000 0.995 51 F HN 0.078 nan 8.300 nan 0.000 0.480 52 F N -0.151 119.687 119.950 -0.187 0.000 2.293 52 F HA 0.003 4.530 4.527 -0.000 0.000 0.297 52 F C 2.377 177.989 175.800 -0.313 0.000 1.089 52 F CA 0.396 58.219 58.000 -0.295 0.000 1.377 52 F CB -0.339 38.636 39.000 -0.041 0.000 1.051 52 F HN -0.252 nan 8.300 nan 0.000 0.511 53 R N 0.427 120.887 120.500 -0.067 0.000 2.189 53 R HA -0.125 4.215 4.340 -0.000 0.000 0.223 53 R C 1.752 177.933 176.300 -0.198 0.000 1.092 53 R CA 0.999 57.052 56.100 -0.077 0.000 0.989 53 R CB -0.302 29.956 30.300 -0.069 0.000 0.876 53 R HN 0.425 nan 8.270 nan 0.000 0.457 54 E N 0.668 120.644 120.200 -0.373 0.000 2.072 54 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 54 E C 1.990 178.368 176.600 -0.371 0.000 0.982 54 E CA 0.730 56.894 56.400 -0.393 0.000 0.803 54 E CB 0.057 29.458 29.700 -0.498 0.000 0.755 54 E HN 0.252 nan 8.360 nan 0.000 0.453 55 L N 0.576 121.478 121.223 -0.536 0.000 2.083 55 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 55 L C 2.557 179.186 176.870 -0.402 0.000 1.083 55 L CA 0.879 55.325 54.840 -0.655 0.000 0.752 55 L CB -0.423 40.865 42.059 -1.285 0.000 0.899 55 L HN 0.145 nan 8.230 nan 0.000 0.433 56 A N -0.282 122.407 122.820 -0.218 0.000 1.933 56 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 56 A C 2.180 179.794 177.584 0.051 0.000 1.175 56 A CA 1.867 53.946 52.037 0.070 0.000 0.628 56 A CB -0.349 18.739 19.000 0.147 0.000 0.814 56 A HN 0.336 nan 8.150 nan 0.000 0.444 57 E N -0.000 120.175 120.200 -0.041 0.000 2.072 57 E HA -0.088 4.261 4.350 -0.000 0.000 0.190 57 E C 1.913 178.472 176.600 -0.068 0.000 0.982 57 E CA 1.280 57.651 56.400 -0.048 0.000 0.803 57 E CB -0.209 29.446 29.700 -0.076 0.000 0.755 57 E HN 0.705 nan 8.360 nan 0.000 0.453 58 E N -0.155 119.985 120.200 -0.099 0.000 2.153 58 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 58 E C 1.658 178.267 176.600 0.015 0.000 0.988 58 E CA 0.821 57.172 56.400 -0.082 0.000 0.811 58 E CB 0.116 29.741 29.700 -0.126 0.000 0.746 58 E HN 0.010 nan 8.360 nan 0.000 0.466 59 K N 0.436 120.886 120.400 0.083 0.000 2.228 59 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 59 K C 1.938 178.694 176.600 0.260 0.000 1.051 59 K CA 0.549 56.997 56.287 0.270 0.000 0.960 59 K CB -0.153 32.511 32.500 0.274 0.000 0.743 59 K HN 0.071 nan 8.250 nan 0.000 0.458 60 R N 1.582 122.086 120.500 0.007 0.000 2.075 60 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 60 R C 1.695 177.602 176.300 -0.656 0.000 1.126 60 R CA 1.365 57.168 56.100 -0.495 0.000 0.963 60 R CB 0.093 30.264 30.300 -0.214 0.000 0.858 60 R HN 0.206 nan 8.270 nan 0.000 0.435 61 E N -0.801 119.239 120.200 -0.267 0.000 2.110 61 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 61 E C 1.853 178.365 176.600 -0.146 0.000 0.988 61 E CA 1.020 57.297 56.400 -0.206 0.000 0.804 61 E CB -0.141 29.469 29.700 -0.150 0.000 0.745 61 E HN 0.574 nan 8.360 nan 0.000 0.458 62 G N 1.238 110.031 108.800 -0.011 0.000 2.433 62 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.216 62 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.216 62 G C 1.519 176.518 174.900 0.164 0.000 1.186 62 G CA 1.240 46.420 45.100 0.134 0.000 0.779 62 G HN 0.439 nan 8.290 nan 0.000 0.543 63 Y N 0.130 120.532 120.300 0.170 0.000 2.373 63 Y HA 0.244 4.794 4.550 -0.000 0.000 0.293 63 Y C 2.282 178.265 175.900 0.138 0.000 1.129 63 Y CA 1.128 59.303 58.100 0.125 0.000 1.226 63 Y CB -0.375 38.205 38.460 0.199 0.000 1.000 63 Y HN 0.284 nan 8.280 nan 0.000 0.549 64 E N 0.603 120.768 120.200 -0.058 0.000 2.152 64 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 64 E C 2.180 178.833 176.600 0.088 0.000 0.983 64 E CA 0.595 57.002 56.400 0.011 0.000 0.818 64 E CB -0.105 29.509 29.700 -0.143 0.000 0.758 64 E HN 0.503 nan 8.360 nan 0.000 0.467 65 R N 0.679 121.243 120.500 0.108 0.000 2.090 65 R HA -0.059 4.281 4.340 -0.000 0.000 0.228 65 R C 2.333 178.869 176.300 0.393 0.000 1.110 65 R CA 0.627 56.849 56.100 0.204 0.000 0.973 65 R CB -0.002 30.383 30.300 0.141 0.000 0.869 65 R HN 0.129 nan 8.270 nan 0.000 0.440 66 L N 0.518 121.975 121.223 0.390 0.000 1.994 66 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 66 L C 2.360 179.326 176.870 0.161 0.000 1.071 66 L CA 1.272 56.296 54.840 0.307 0.000 0.745 66 L CB -0.437 41.711 42.059 0.148 0.000 0.892 66 L HN 0.263 nan 8.230 nan 0.000 0.431 67 L N -0.252 121.077 121.223 0.177 0.000 2.191 67 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 67 L C 2.602 179.519 176.870 0.079 0.000 1.103 67 L CA 0.849 55.772 54.840 0.139 0.000 0.769 67 L CB -0.428 41.769 42.059 0.229 0.000 0.908 67 L HN 0.222 nan 8.230 nan 0.000 0.438 68 K N 0.493 120.941 120.400 0.081 0.000 2.001 68 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 68 K C 2.121 178.699 176.600 -0.036 0.000 1.048 68 K CA 1.508 57.816 56.287 0.035 0.000 0.932 68 K CB -0.300 32.233 32.500 0.054 0.000 0.715 68 K HN 0.034 nan 8.250 nan 0.000 0.437 69 M N 0.852 120.393 119.600 -0.097 0.000 2.229 69 M HA -0.160 4.320 4.480 -0.000 0.000 0.264 69 M C 1.950 178.090 176.300 -0.265 0.000 1.063 69 M CA 1.829 56.953 55.300 -0.293 0.000 1.114 69 M CB -0.553 31.548 32.600 -0.831 0.000 1.387 69 M HN 0.311 nan 8.290 nan 0.000 0.420 70 Q N 1.094 120.804 119.800 -0.150 0.000 2.061 70 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 70 Q C 1.535 177.462 176.000 -0.122 0.000 0.984 70 Q CA 2.569 58.316 55.803 -0.092 0.000 0.846 70 Q CB -0.399 28.341 28.738 0.003 0.000 0.902 70 Q HN 0.537 nan 8.270 nan 0.000 0.421 71 N N -0.340 118.308 118.700 -0.086 0.000 2.244 71 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 71 N C 1.485 176.924 175.510 -0.119 0.000 1.016 71 N CA 1.182 54.187 53.050 -0.076 0.000 0.866 71 N CB -0.066 38.400 38.487 -0.036 0.000 0.980 71 N HN 0.418 nan 8.380 nan 0.000 0.430 72 Q N -0.308 119.399 119.800 -0.155 0.000 2.224 72 Q HA 0.039 4.379 4.340 -0.000 0.000 0.203 72 Q C 1.030 176.873 176.000 -0.261 0.000 0.970 72 Q CA 0.768 56.465 55.803 -0.177 0.000 0.865 72 Q CB 0.195 28.835 28.738 -0.164 0.000 0.922 72 Q HN 0.212 nan 8.270 nan 0.000 0.445 73 R N -1.031 119.237 120.500 -0.387 0.000 2.317 73 R HA 0.095 4.435 4.340 -0.000 0.000 0.208 73 R C 1.182 177.271 176.300 -0.351 0.000 0.914 73 R CA 0.770 56.534 56.100 -0.560 0.000 1.060 73 R CB 0.723 30.267 30.300 -1.259 0.000 1.015 73 R HN 0.432 nan 8.270 nan 0.000 0.498 74 G N -0.067 108.616 108.800 -0.194 0.000 2.217 74 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.246 74 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.246 74 G C 0.662 175.575 174.900 0.022 0.000 0.990 74 G CA 0.008 45.071 45.100 -0.062 0.000 0.627 74 G HN 0.605 nan 8.290 nan 0.000 0.522 75 G N -0.287 108.565 108.800 0.086 0.000 2.750 75 G HA2 0.422 4.382 3.960 -0.000 0.000 0.250 75 G HA3 0.422 4.382 3.960 -0.000 0.000 0.250 75 G C 0.011 174.945 174.900 0.057 0.000 1.230 75 G CA -0.045 45.179 45.100 0.207 0.000 0.883 75 G HN 0.426 nan 8.290 nan 0.000 0.573 76 R N -0.440 120.074 120.500 0.024 0.000 2.513 76 R HA 0.522 4.862 4.340 -0.000 0.000 0.301 76 R C -0.142 176.098 176.300 -0.101 0.000 0.968 76 R CA -0.777 55.299 56.100 -0.039 0.000 0.872 76 R CB 1.597 31.873 30.300 -0.040 0.000 1.177 76 R HN 0.646 nan 8.270 nan 0.000 0.444 77 A N 4.653 127.371 122.820 -0.169 0.000 2.404 77 A HA 0.457 4.777 4.320 -0.000 0.000 0.273 77 A C -0.171 177.107 177.584 -0.510 0.000 1.144 77 A CA -0.146 51.671 52.037 -0.368 0.000 0.806 77 A CB 0.158 18.888 19.000 -0.451 0.000 1.080 77 A HN 0.595 nan 8.150 nan 0.000 0.509 78 L N 3.516 124.441 121.223 -0.497 0.000 2.372 78 L HA 0.433 4.773 4.340 -0.000 0.000 0.273 78 L C -1.235 175.420 176.870 -0.358 0.000 0.989 78 L CA -0.401 54.219 54.840 -0.365 0.000 0.841 78 L CB 1.223 43.184 42.059 -0.163 0.000 1.225 78 L HN 0.627 nan 8.230 nan 0.000 0.414 79 F N 1.899 121.845 119.950 -0.006 0.000 2.385 79 F HA 0.489 5.016 4.527 -0.000 0.000 0.336 79 F C 0.628 176.416 175.800 -0.019 0.000 1.100 79 F CA -0.428 57.561 58.000 -0.018 0.000 1.116 79 F CB 1.020 40.005 39.000 -0.025 0.000 1.166 79 F HN 0.387 nan 8.300 nan 0.000 0.511 80 Q N 0.653 120.567 119.800 0.191 0.000 2.496 80 Q HA 0.287 4.627 4.340 -0.000 0.000 0.286 80 Q C -1.153 174.882 176.000 0.059 0.000 1.103 80 Q CA -1.022 54.837 55.803 0.092 0.000 0.813 80 Q CB 1.787 30.562 28.738 0.061 0.000 1.444 80 Q HN 0.497 nan 8.270 nan 0.000 0.443 81 D N 0.945 121.365 120.400 0.033 0.000 2.506 81 D HA 0.089 4.729 4.640 -0.000 0.000 0.234 81 D C -0.118 176.184 176.300 0.004 0.000 1.143 81 D CA 0.654 54.660 54.000 0.011 0.000 0.871 81 D CB 0.453 41.263 40.800 0.017 0.000 1.190 81 D HN 0.260 nan 8.370 nan 0.000 0.459 82 I N 2.645 123.200 120.570 -0.025 0.000 2.312 82 I HA 0.087 4.257 4.170 -0.000 0.000 0.290 82 I C 0.728 176.883 176.117 0.063 0.000 1.008 82 I CA -0.891 60.395 61.300 -0.022 0.000 1.226 82 I CB 0.733 38.647 38.000 -0.144 0.000 1.371 82 I HN -0.107 nan 8.210 nan 0.000 0.468 83 K N 6.681 127.137 120.400 0.094 0.000 2.382 83 K HA 0.120 4.440 4.320 -0.000 0.000 0.275 83 K C 0.150 176.883 176.600 0.222 0.000 1.009 83 K CA -0.259 56.101 56.287 0.121 0.000 0.970 83 K CB 0.904 33.448 32.500 0.074 0.000 0.934 83 K HN 0.607 nan 8.250 nan 0.000 0.479 84 K N 2.480 122.990 120.400 0.182 0.000 2.230 84 K HA 0.185 4.505 4.320 -0.000 0.000 0.253 84 K C -2.234 174.356 176.600 -0.016 0.000 1.008 84 K CA -1.166 55.169 56.287 0.081 0.000 0.910 84 K CB -0.351 32.154 32.500 0.009 0.000 0.994 84 K HN 0.154 nan 8.250 nan 0.000 0.495 85 P HA -0.056 nan 4.420 nan 0.000 0.269 85 P C -0.022 177.277 177.300 -0.003 0.000 1.217 85 P CA 0.022 63.130 63.100 0.013 0.000 0.783 85 P CB 0.595 32.373 31.700 0.130 0.000 0.898 86 A N 1.045 123.893 122.820 0.046 0.000 2.019 86 A HA -0.095 4.225 4.320 -0.000 0.000 0.219 86 A C 0.756 178.170 177.584 -0.284 0.000 1.164 86 A CA 1.520 53.512 52.037 -0.076 0.000 0.644 86 A CB -0.367 18.625 19.000 -0.013 0.000 0.805 86 A HN 0.534 nan 8.150 nan 0.000 0.449 87 E N -1.524 118.318 120.200 -0.596 0.000 2.392 87 E HA 0.287 4.637 4.350 -0.000 0.000 0.269 87 E C -0.826 175.299 176.600 -0.792 0.000 0.924 87 E CA -0.629 55.242 56.400 -0.882 0.000 0.784 87 E CB 1.162 29.974 29.700 -1.480 0.000 1.292 87 E HN 0.153 nan 8.360 nan 0.000 0.447 88 D N 0.451 120.493 120.400 -0.597 0.000 2.380 88 D HA 0.066 4.706 4.640 -0.000 0.000 0.212 88 D C -0.482 175.566 176.300 -0.420 0.000 1.021 88 D CA 0.747 54.531 54.000 -0.359 0.000 0.884 88 D CB 0.994 41.674 40.800 -0.199 0.000 1.001 88 D HN 0.341 nan 8.370 nan 0.000 0.506 89 E N -0.468 119.334 120.200 -0.663 0.000 2.234 89 E HA 0.197 4.547 4.350 -0.000 0.000 0.266 89 E C -0.587 175.370 176.600 -1.071 0.000 0.877 89 E CA -0.551 55.437 56.400 -0.687 0.000 0.758 89 E CB 1.586 31.133 29.700 -0.255 0.000 1.170 89 E HN 0.034 nan 8.360 nan 0.000 0.415 90 W N 2.250 122.804 121.300 -1.244 0.000 3.239 90 W HA 0.289 4.949 4.660 -0.000 0.000 0.368 90 W C 1.213 177.524 176.519 -0.347 0.000 1.154 90 W CA 0.305 57.234 57.345 -0.692 0.000 1.860 90 W CB 0.436 29.583 29.460 -0.522 0.000 1.094 90 W HN 0.971 nan 8.180 nan 0.000 0.643 91 G N 1.572 110.289 108.800 -0.139 0.000 2.583 91 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.292 91 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.292 91 G C 0.288 175.339 174.900 0.252 0.000 1.203 91 G CA 0.219 45.384 45.100 0.109 0.000 0.987 91 G HN 0.178 nan 8.290 nan 0.000 0.554 92 K N -0.152 120.385 120.400 0.229 0.000 2.132 92 K HA 0.581 4.901 4.320 -0.000 0.000 0.241 92 K C 1.791 178.631 176.600 0.400 0.000 1.000 92 K CA -0.059 56.391 56.287 0.273 0.000 0.911 92 K CB 0.886 33.488 32.500 0.170 0.000 1.093 92 K HN 0.460 nan 8.250 nan 0.000 0.460 93 T N 1.954 116.770 114.554 0.436 0.000 2.592 93 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 93 T C -1.116 173.730 174.700 0.243 0.000 1.060 93 T CA 1.763 64.087 62.100 0.372 0.000 1.167 93 T CB -0.956 68.017 68.868 0.175 0.000 0.863 93 T HN 0.499 nan 8.240 nan 0.000 0.431 94 P HA -0.034 nan 4.420 nan 0.000 0.219 94 P C 1.022 178.426 177.300 0.175 0.000 1.146 94 P CA 1.006 64.193 63.100 0.145 0.000 0.808 94 P CB -0.080 31.691 31.700 0.118 0.000 0.779 95 D N -0.680 119.841 120.400 0.202 0.000 2.123 95 D HA -0.081 4.559 4.640 -0.000 0.000 0.200 95 D C 2.019 178.467 176.300 0.246 0.000 0.976 95 D CA 1.418 55.536 54.000 0.197 0.000 0.831 95 D CB -0.700 40.207 40.800 0.178 0.000 0.974 95 D HN 0.053 nan 8.370 nan 0.000 0.469 96 A N 1.112 124.137 122.820 0.343 0.000 1.858 96 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 96 A C 2.186 179.928 177.584 0.263 0.000 1.190 96 A CA 1.806 54.053 52.037 0.350 0.000 0.617 96 A CB -0.603 18.757 19.000 0.600 0.000 0.827 96 A HN 0.134 nan 8.150 nan 0.000 0.443 97 M N -0.033 119.757 119.600 0.317 0.000 2.149 97 M HA -0.139 4.341 4.480 -0.000 0.000 0.261 97 M C 1.840 178.264 176.300 0.206 0.000 1.064 97 M CA 1.771 57.245 55.300 0.290 0.000 1.102 97 M CB -0.454 32.249 32.600 0.171 0.000 1.369 97 M HN 0.389 nan 8.290 nan 0.000 0.408 98 K N -0.841 119.662 120.400 0.170 0.000 2.026 98 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 98 K C 1.929 178.597 176.600 0.113 0.000 1.048 98 K CA 1.446 57.812 56.287 0.131 0.000 0.929 98 K CB -0.345 32.227 32.500 0.121 0.000 0.713 98 K HN 0.455 nan 8.250 nan 0.000 0.439 99 A N 1.136 124.028 122.820 0.119 0.000 1.969 99 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 99 A C 2.267 179.855 177.584 0.007 0.000 1.169 99 A CA 1.668 53.756 52.037 0.084 0.000 0.635 99 A CB -0.462 18.637 19.000 0.165 0.000 0.810 99 A HN 0.344 nan 8.150 nan 0.000 0.445 100 A N -0.695 122.133 122.820 0.014 0.000 1.969 100 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 100 A C 2.163 179.824 177.584 0.129 0.000 1.169 100 A CA 1.956 54.019 52.037 0.044 0.000 0.635 100 A CB -0.465 18.701 19.000 0.276 0.000 0.810 100 A HN 0.635 nan 8.150 nan 0.000 0.445 101 M N 0.178 119.860 119.600 0.138 0.000 2.132 101 M HA 0.026 4.506 4.480 -0.000 0.000 0.263 101 M C 2.102 178.446 176.300 0.074 0.000 1.065 101 M CA 1.960 57.331 55.300 0.120 0.000 1.122 101 M CB -0.388 32.278 32.600 0.110 0.000 1.365 101 M HN 0.301 nan 8.290 nan 0.000 0.411 102 A N 0.132 122.984 122.820 0.054 0.000 1.902 102 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 102 A C 2.129 179.719 177.584 0.011 0.000 1.181 102 A CA 1.739 53.796 52.037 0.033 0.000 0.623 102 A CB -1.207 17.813 19.000 0.033 0.000 0.818 102 A HN 0.604 nan 8.150 nan 0.000 0.443 103 L N -0.223 120.988 121.223 -0.020 0.000 2.079 103 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 103 L C 2.178 179.026 176.870 -0.036 0.000 1.081 103 L CA 2.230 57.027 54.840 -0.072 0.000 0.752 103 L CB -0.463 41.472 42.059 -0.207 0.000 0.896 103 L HN 0.349 nan 8.230 nan 0.000 0.433 104 E N -0.090 120.122 120.200 0.020 0.000 2.072 104 E HA -0.177 4.173 4.350 -0.000 0.000 0.190 104 E C 2.193 178.819 176.600 0.043 0.000 0.982 104 E CA 0.997 57.424 56.400 0.046 0.000 0.803 104 E CB -0.229 29.526 29.700 0.091 0.000 0.755 104 E HN 0.542 nan 8.360 nan 0.000 0.453 105 K N 0.925 121.350 120.400 0.041 0.000 2.103 105 K HA -0.150 4.169 4.320 -0.000 0.000 0.207 105 K C 2.206 178.827 176.600 0.035 0.000 1.048 105 K CA 1.048 57.359 56.287 0.039 0.000 0.930 105 K CB -0.068 32.453 32.500 0.035 0.000 0.716 105 K HN -0.020 nan 8.250 nan 0.000 0.444 106 K N 1.276 121.691 120.400 0.024 0.000 2.026 106 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 106 K C 2.127 178.749 176.600 0.037 0.000 1.048 106 K CA 0.953 57.254 56.287 0.023 0.000 0.929 106 K CB -0.002 32.502 32.500 0.006 0.000 0.713 106 K HN 0.054 nan 8.250 nan 0.000 0.439 107 L N 0.964 122.204 121.223 0.030 0.000 1.994 107 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 107 L C 2.428 179.368 176.870 0.116 0.000 1.071 107 L CA 1.398 56.277 54.840 0.065 0.000 0.745 107 L CB -0.726 41.327 42.059 -0.011 0.000 0.892 107 L HN 0.335 nan 8.230 nan 0.000 0.431 108 N N 0.033 118.790 118.700 0.094 0.000 2.061 108 N HA -0.278 4.462 4.740 -0.000 0.000 0.193 108 N C 1.850 177.404 175.510 0.074 0.000 1.030 108 N CA 1.601 54.706 53.050 0.093 0.000 0.856 108 N CB -0.098 38.429 38.487 0.068 0.000 1.023 108 N HN 0.161 nan 8.380 nan 0.000 0.424 109 Q N 0.145 119.980 119.800 0.060 0.000 2.084 109 Q HA 0.063 4.403 4.340 -0.000 0.000 0.202 109 Q C 1.896 177.932 176.000 0.059 0.000 0.978 109 Q CA 2.011 57.844 55.803 0.050 0.000 0.844 109 Q CB -0.834 27.928 28.738 0.040 0.000 0.898 109 Q HN 0.433 nan 8.270 nan 0.000 0.426 110 A N -0.103 122.760 122.820 0.072 0.000 1.940 110 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 110 A C 2.121 179.751 177.584 0.078 0.000 1.176 110 A CA 1.484 53.568 52.037 0.078 0.000 0.631 110 A CB -0.719 18.342 19.000 0.103 0.000 0.814 110 A HN 0.446 nan 8.150 nan 0.000 0.446 111 L N -0.881 120.397 121.223 0.091 0.000 2.072 111 L HA -0.120 4.220 4.340 -0.000 0.000 0.205 111 L C 2.503 179.418 176.870 0.076 0.000 1.079 111 L CA 0.903 55.784 54.840 0.069 0.000 0.752 111 L CB -0.496 41.620 42.059 0.094 0.000 0.906 111 L HN 0.348 nan 8.230 nan 0.000 0.436 112 L N -0.396 120.866 121.223 0.064 0.000 2.127 112 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 112 L C 2.101 179.026 176.870 0.092 0.000 1.089 112 L CA 1.001 55.876 54.840 0.057 0.000 0.757 112 L CB -0.576 41.501 42.059 0.030 0.000 0.899 112 L HN 0.285 nan 8.230 nan 0.000 0.434 113 D N -0.126 120.318 120.400 0.073 0.000 2.097 113 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 113 D C 2.017 178.357 176.300 0.067 0.000 0.984 113 D CA 0.951 54.989 54.000 0.063 0.000 0.826 113 D CB -0.178 40.651 40.800 0.047 0.000 0.973 113 D HN 0.099 nan 8.370 nan 0.000 0.460 114 L N 0.294 121.556 121.223 0.066 0.000 2.131 114 L HA -0.158 4.181 4.340 -0.000 0.000 0.210 114 L C 2.131 179.047 176.870 0.076 0.000 1.092 114 L CA 1.705 56.577 54.840 0.053 0.000 0.759 114 L CB -0.438 41.642 42.059 0.035 0.000 0.903 114 L HN 0.192 nan 8.230 nan 0.000 0.435 115 H N -0.604 118.477 119.070 0.017 0.000 2.357 115 H HA -0.071 4.485 4.556 -0.000 0.000 0.301 115 H C 1.984 177.326 175.328 0.023 0.000 1.082 115 H CA 1.391 57.453 56.048 0.025 0.000 1.342 115 H CB 0.260 30.036 29.762 0.024 0.000 1.389 115 H HN 0.464 nan 8.280 nan 0.000 0.511 116 A N 1.315 124.226 122.820 0.150 0.000 1.877 116 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 116 A C 2.500 180.092 177.584 0.013 0.000 1.186 116 A CA 1.485 53.574 52.037 0.085 0.000 0.620 116 A CB -0.961 18.087 19.000 0.080 0.000 0.822 116 A HN 0.411 nan 8.150 nan 0.000 0.443 117 L N 0.121 121.350 121.223 0.010 0.000 2.191 117 L HA -0.037 4.302 4.340 -0.000 0.000 0.212 117 L C 2.296 179.146 176.870 -0.034 0.000 1.103 117 L CA 1.980 56.814 54.840 -0.011 0.000 0.769 117 L CB -0.799 41.254 42.059 -0.009 0.000 0.908 117 L HN 0.323 nan 8.230 nan 0.000 0.438 118 G N -2.083 106.682 108.800 -0.058 0.000 2.394 118 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.215 118 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.215 118 G C 1.574 176.415 174.900 -0.099 0.000 1.165 118 G CA 0.712 45.762 45.100 -0.082 0.000 0.784 118 G HN 0.446 nan 8.290 nan 0.000 0.535 119 S N 1.092 116.712 115.700 -0.133 0.000 2.368 119 S HA 0.046 4.516 4.470 -0.000 0.000 0.224 119 S C 2.792 177.369 174.600 -0.038 0.000 1.029 119 S CA 1.042 59.188 58.200 -0.089 0.000 0.988 119 S CB -0.327 62.833 63.200 -0.067 0.000 0.838 119 S HN 0.555 nan 8.310 nan 0.000 0.462 120 A N 2.073 124.876 122.820 -0.029 0.000 1.908 120 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 120 A C 1.847 179.421 177.584 -0.018 0.000 1.181 120 A CA 1.223 53.251 52.037 -0.016 0.000 0.627 120 A CB -0.296 18.696 19.000 -0.013 0.000 0.818 120 A HN 0.251 nan 8.150 nan 0.000 0.445 121 R N 0.535 121.020 120.500 -0.024 0.000 2.391 121 R HA 0.076 4.415 4.340 -0.000 0.000 0.249 121 R C 0.157 176.451 176.300 -0.010 0.000 0.957 121 R CA 0.778 56.866 56.100 -0.020 0.000 1.093 121 R CB -1.517 28.764 30.300 -0.031 0.000 1.156 121 R HN 0.696 nan 8.270 nan 0.000 0.526 122 T N -0.264 114.282 114.554 -0.012 0.000 3.361 122 T HA -0.212 4.138 4.350 -0.000 0.000 0.417 122 T C -0.195 174.511 174.700 0.010 0.000 0.769 122 T CA 0.690 62.787 62.100 -0.005 0.000 2.085 122 T CB -1.198 67.671 68.868 0.001 0.000 1.689 122 T HN 0.165 nan 8.240 nan 0.000 0.639 123 D N 2.082 122.488 120.400 0.010 0.000 2.460 123 D HA 0.283 4.923 4.640 -0.000 0.000 0.268 123 D C -0.636 175.691 176.300 0.044 0.000 1.153 123 D CA -2.448 51.582 54.000 0.050 0.000 0.929 123 D CB 1.424 42.272 40.800 0.080 0.000 1.015 123 D HN 0.233 nan 8.370 nan 0.000 0.502 124 P HA -0.185 nan 4.420 nan 0.000 0.220 124 P C 1.343 178.695 177.300 0.086 0.000 1.148 124 P CA 0.882 64.011 63.100 0.048 0.000 0.803 124 P CB 0.286 32.017 31.700 0.051 0.000 0.782 125 H N 0.342 119.430 119.070 0.031 0.000 2.333 125 H HA -0.069 4.487 4.556 -0.000 0.000 0.302 125 H C 1.969 177.351 175.328 0.091 0.000 1.075 125 H CA 1.077 57.151 56.048 0.044 0.000 1.348 125 H CB -0.408 29.353 29.762 -0.001 0.000 1.393 125 H HN -0.048 nan 8.280 nan 0.000 0.509 126 L N 1.004 122.286 121.223 0.099 0.000 2.046 126 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 126 L C 2.666 179.601 176.870 0.108 0.000 1.077 126 L CA 1.572 56.477 54.840 0.108 0.000 0.747 126 L CB -1.136 41.016 42.059 0.156 0.000 0.896 126 L HN 0.335 nan 8.230 nan 0.000 0.432 127 C N -0.216 119.096 119.300 0.019 0.000 2.429 127 C HA -0.151 4.309 4.460 -0.000 0.000 0.277 127 C C 2.486 177.546 174.990 0.116 0.000 1.262 127 C CA 1.083 60.087 59.018 -0.024 0.000 1.733 127 C CB -1.133 26.497 27.740 -0.183 0.000 2.010 127 C HN 0.724 nan 8.230 nan 0.000 0.483 128 D N -0.473 119.962 120.400 0.057 0.000 2.149 128 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 128 D C 1.864 178.188 176.300 0.039 0.000 0.972 128 D CA 0.847 54.869 54.000 0.036 0.000 0.835 128 D CB -0.333 40.466 40.800 -0.001 0.000 0.966 128 D HN 0.526 nan 8.370 nan 0.000 0.476 129 F N 0.628 120.493 119.950 -0.140 0.000 2.069 129 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 129 F C 1.833 177.713 175.800 0.134 0.000 1.113 129 F CA 1.383 59.352 58.000 -0.052 0.000 1.214 129 F CB -0.058 38.877 39.000 -0.109 0.000 0.978 129 F HN -0.020 nan 8.300 nan 0.000 0.474 130 L N 0.013 121.275 121.223 0.064 0.000 2.156 130 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 130 L C 2.284 179.197 176.870 0.072 0.000 1.095 130 L CA 1.300 56.160 54.840 0.034 0.000 0.770 130 L CB -0.799 41.320 42.059 0.101 0.000 0.914 130 L HN 0.187 nan 8.230 nan 0.000 0.439 131 E N -0.311 119.929 120.200 0.067 0.000 2.077 131 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 131 E C 2.111 178.678 176.600 -0.055 0.000 0.989 131 E CA 1.745 58.153 56.400 0.014 0.000 0.800 131 E CB -0.081 29.643 29.700 0.041 0.000 0.746 131 E HN 0.410 nan 8.360 nan 0.000 0.452 132 T N -0.111 114.362 114.554 -0.135 0.000 2.770 132 T HA -0.060 4.290 4.350 -0.000 0.000 0.258 132 T C 1.459 175.953 174.700 -0.344 0.000 1.039 132 T CA 0.903 62.829 62.100 -0.289 0.000 1.143 132 T CB -0.077 68.508 68.868 -0.472 0.000 0.866 132 T HN 0.233 nan 8.240 nan 0.000 0.428 133 H N -1.120 117.846 119.070 -0.174 0.000 2.592 133 H HA 0.308 4.864 4.556 -0.000 0.000 0.265 133 H C 1.093 176.094 175.328 -0.545 0.000 0.955 133 H CA 0.392 56.219 56.048 -0.367 0.000 1.175 133 H CB 0.278 29.719 29.762 -0.535 0.000 1.433 133 H HN 0.380 nan 8.280 nan 0.000 0.537 134 F N -0.502 119.376 119.950 -0.120 0.000 2.495 134 F HA 0.120 4.646 4.527 -0.000 0.000 0.272 134 F C 2.270 178.056 175.800 -0.023 0.000 0.919 134 F CA -0.127 57.835 58.000 -0.063 0.000 1.178 134 F CB -0.167 38.779 39.000 -0.091 0.000 1.030 134 F HN -0.141 nan 8.300 nan 0.000 0.777 135 L N 0.499 121.816 121.223 0.156 0.000 1.990 135 L HA -0.278 4.062 4.340 -0.000 0.000 0.213 135 L C 1.971 178.859 176.870 0.030 0.000 1.072 135 L CA 2.150 57.029 54.840 0.066 0.000 0.755 135 L CB -0.598 41.459 42.059 -0.003 0.000 0.889 135 L HN 0.197 nan 8.230 nan 0.000 0.432 136 D N -0.582 119.819 120.400 0.002 0.000 2.219 136 D HA -0.168 4.472 4.640 -0.000 0.000 0.205 136 D C 2.106 178.400 176.300 -0.009 0.000 0.970 136 D CA 0.729 54.722 54.000 -0.012 0.000 0.851 136 D CB 0.171 40.954 40.800 -0.029 0.000 0.943 136 D HN 0.159 nan 8.370 nan 0.000 0.488 137 E N 0.363 120.556 120.200 -0.011 0.000 2.106 137 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 137 E C 1.951 178.559 176.600 0.015 0.000 0.984 137 E CA 0.681 57.070 56.400 -0.019 0.000 0.806 137 E CB -0.052 29.612 29.700 -0.060 0.000 0.750 137 E HN 0.466 nan 8.360 nan 0.000 0.458 138 E N 0.445 120.676 120.200 0.051 0.000 2.046 138 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 138 E C 2.385 179.010 176.600 0.042 0.000 0.982 138 E CA 0.393 56.833 56.400 0.067 0.000 0.800 138 E CB -0.282 29.479 29.700 0.103 0.000 0.756 138 E HN 0.061 nan 8.360 nan 0.000 0.449 139 V N 2.032 121.962 119.914 0.027 0.000 2.255 139 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 139 V C 2.326 178.425 176.094 0.008 0.000 1.051 139 V CA 1.970 64.279 62.300 0.015 0.000 1.018 139 V CB -0.405 31.420 31.823 0.003 0.000 0.641 139 V HN 0.238 nan 8.190 nan 0.000 0.445 140 K N -0.486 119.915 120.400 0.001 0.000 2.057 140 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 140 K C 2.098 178.697 176.600 -0.002 0.000 1.049 140 K CA 1.591 57.873 56.287 -0.008 0.000 0.931 140 K CB -0.426 32.065 32.500 -0.015 0.000 0.714 140 K HN 0.298 nan 8.250 nan 0.000 0.440 141 L N 1.384 122.613 121.223 0.010 0.000 2.141 141 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 141 L C 1.858 178.760 176.870 0.053 0.000 1.094 141 L CA 1.385 56.242 54.840 0.028 0.000 0.763 141 L CB -0.107 41.967 42.059 0.025 0.000 0.908 141 L HN 0.146 nan 8.230 nan 0.000 0.437 142 I N -0.607 119.990 120.570 0.045 0.000 2.353 142 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 142 I C 2.394 178.527 176.117 0.028 0.000 1.119 142 I CA 1.071 62.401 61.300 0.050 0.000 1.417 142 I CB -0.223 37.803 38.000 0.044 0.000 1.078 142 I HN 0.262 nan 8.210 nan 0.000 0.421 143 K N 1.819 122.222 120.400 0.006 0.000 2.057 143 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 143 K C 2.063 178.633 176.600 -0.051 0.000 1.050 143 K CA 1.592 57.868 56.287 -0.017 0.000 0.935 143 K CB -0.233 32.254 32.500 -0.021 0.000 0.715 143 K HN 0.044 nan 8.250 nan 0.000 0.439 144 K N -0.005 120.360 120.400 -0.059 0.000 2.063 144 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 144 K C 2.010 178.467 176.600 -0.239 0.000 1.048 144 K CA 1.869 58.062 56.287 -0.156 0.000 0.928 144 K CB -0.114 32.340 32.500 -0.076 0.000 0.713 144 K HN 0.206 nan 8.250 nan 0.000 0.442 145 M N -0.327 119.263 119.600 -0.018 0.000 2.229 145 M HA -0.056 4.424 4.480 -0.000 0.000 0.264 145 M C 2.229 178.555 176.300 0.044 0.000 1.063 145 M CA 1.512 56.866 55.300 0.089 0.000 1.114 145 M CB -0.283 32.432 32.600 0.193 0.000 1.387 145 M HN 0.348 nan 8.290 nan 0.000 0.420 146 G N 0.481 109.284 108.800 0.006 0.000 2.418 146 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 146 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 146 G C 1.019 175.909 174.900 -0.016 0.000 1.158 146 G CA 1.018 46.122 45.100 0.006 0.000 0.771 146 G HN 0.332 nan 8.290 nan 0.000 0.545 147 D N 0.030 120.383 120.400 -0.078 0.000 2.144 147 D HA -0.072 4.568 4.640 -0.000 0.000 0.199 147 D C 2.207 178.484 176.300 -0.039 0.000 0.984 147 D CA 0.783 54.728 54.000 -0.092 0.000 0.834 147 D CB -0.321 40.376 40.800 -0.171 0.000 0.955 147 D HN 0.260 nan 8.370 nan 0.000 0.465 148 H N 0.353 119.396 119.070 -0.044 0.000 2.321 148 H HA 0.016 4.572 4.556 -0.000 0.000 0.300 148 H C 2.445 177.747 175.328 -0.043 0.000 1.087 148 H CA 0.566 56.562 56.048 -0.086 0.000 1.319 148 H CB -0.601 29.056 29.762 -0.175 0.000 1.379 148 H HN 0.155 nan 8.280 nan 0.000 0.501 149 L N -0.076 121.219 121.223 0.121 0.000 2.042 149 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 149 L C 2.497 179.423 176.870 0.094 0.000 1.076 149 L CA 1.623 56.522 54.840 0.098 0.000 0.749 149 L CB -0.611 41.499 42.059 0.085 0.000 0.893 149 L HN 0.255 nan 8.230 nan 0.000 0.432 150 T N -0.683 113.906 114.554 0.058 0.000 2.720 150 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 150 T C 1.731 176.477 174.700 0.077 0.000 1.037 150 T CA 1.345 63.472 62.100 0.044 0.000 1.144 150 T CB -0.233 68.641 68.868 0.010 0.000 0.864 150 T HN 0.329 nan 8.240 nan 0.000 0.444 151 N N 0.796 119.538 118.700 0.069 0.000 2.270 151 N HA 0.081 4.821 4.740 -0.000 0.000 0.181 151 N C 1.887 177.432 175.510 0.058 0.000 1.016 151 N CA 0.684 53.770 53.050 0.060 0.000 0.870 151 N CB -0.134 38.387 38.487 0.057 0.000 0.979 151 N HN 0.358 nan 8.380 nan 0.000 0.431 152 L N 0.205 121.467 121.223 0.065 0.000 2.056 152 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 152 L C 2.524 179.437 176.870 0.071 0.000 1.078 152 L CA 0.959 55.827 54.840 0.047 0.000 0.749 152 L CB -0.672 41.412 42.059 0.042 0.000 0.901 152 L HN 0.305 nan 8.230 nan 0.000 0.433 153 H N 0.910 119.992 119.070 0.020 0.000 2.387 153 H HA -0.187 4.369 4.556 -0.000 0.000 0.299 153 H C 2.399 177.736 175.328 0.015 0.000 1.090 153 H CA 1.809 57.870 56.048 0.021 0.000 1.332 153 H CB 0.175 29.951 29.762 0.023 0.000 1.386 153 H HN 0.226 nan 8.280 nan 0.000 0.516 154 R N 0.694 121.288 120.500 0.158 0.000 2.091 154 R HA -0.051 4.289 4.340 -0.000 0.000 0.238 154 R C 0.804 177.120 176.300 0.027 0.000 1.136 154 R CA 0.693 56.850 56.100 0.095 0.000 0.959 154 R CB -0.301 30.043 30.300 0.073 0.000 0.856 154 R HN 0.205 nan 8.270 nan 0.000 0.437 155 L N 1.275 122.505 121.223 0.012 0.000 2.505 155 L HA 0.107 4.447 4.340 -0.000 0.000 0.279 155 L C 0.766 177.618 176.870 -0.029 0.000 1.211 155 L CA 0.227 55.063 54.840 -0.007 0.000 1.059 155 L CB 0.595 42.649 42.059 -0.008 0.000 1.340 155 L HN 0.585 nan 8.230 nan 0.000 0.447 156 G N 1.102 109.882 108.800 -0.034 0.000 3.686 156 G HA2 0.186 4.146 3.960 -0.000 0.000 0.132 156 G HA3 0.186 4.146 3.960 -0.000 0.000 0.132 156 G C 0.555 175.436 174.900 -0.031 0.000 1.319 156 G CA 0.490 45.560 45.100 -0.049 0.000 1.060 156 G HN 0.504 nan 8.290 nan 0.000 0.487 157 G N 1.074 109.858 108.800 -0.027 0.000 3.142 157 G HA2 0.457 4.417 3.960 -0.000 0.000 0.178 157 G HA3 0.457 4.417 3.960 -0.000 0.000 0.178 157 G C 0.290 175.187 174.900 -0.004 0.000 1.941 157 G CA 1.099 46.192 45.100 -0.013 0.000 0.902 157 G HN 0.440 nan 8.290 nan 0.000 0.517 158 P HA 0.054 nan 4.420 nan 0.000 0.213 158 P C 0.494 177.798 177.300 0.007 0.000 1.170 158 P CA 0.804 63.908 63.100 0.006 0.000 0.889 158 P CB -0.048 31.658 31.700 0.009 0.000 0.782 159 E N 0.000 120.208 120.200 0.013 0.000 2.725 159 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 159 E CA 0.000 56.409 56.400 0.014 0.000 0.976 159 E CB 0.000 29.714 29.700 0.024 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440