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 1oy0_1_C DATA FIRST_RESID 18 DATA SEQUENCE RTKIRTHHLQ RWKADGHKWA MLTAYDYSTA RIFDEAGIPV LLVGDSAANV DATA SEQUENCE VYGYDTTVPI SIDELIPLVR GVVRGAPHAL VVADLPFGSY EAGPTAALAA DATA SEQUENCE ATRFLKDGGA HAVKLEGGER VAEQIACLTA AGIPVMAHIG FTPXXXXXXX DATA SEQUENCE XXXXXXXGDA AEQTIADAIA VAEAGAFAVV MEMVPAELAT QITGKLTIPT DATA SEQUENCE VGIGAGPNCD GQVLVWQDMA GFSGAKTARF VKRYADVGGE LRRAAMQYAQ DATA SEQUENCE EVAGGVFPAD EH 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.390 176.300 0.151 0.000 0.893 18 R CA 0.000 56.151 56.100 0.084 0.000 0.921 18 R CB 0.000 30.278 30.300 -0.037 0.000 0.687 19 T N 1.755 116.382 114.554 0.122 0.000 2.799 19 T HA 0.368 4.718 4.350 -0.000 0.000 0.286 19 T C -0.658 174.149 174.700 0.179 0.000 0.973 19 T CA -0.614 61.561 62.100 0.125 0.000 1.035 19 T CB 1.140 70.040 68.868 0.053 0.000 0.932 19 T HN 0.201 nan 8.240 nan 0.000 0.469 20 K N 3.266 123.745 120.400 0.132 0.000 2.262 20 K HA 0.294 4.614 4.320 -0.000 0.000 0.282 20 K C 0.118 176.753 176.600 0.059 0.000 1.066 20 K CA -0.756 55.570 56.287 0.066 0.000 0.901 20 K CB 0.648 33.118 32.500 -0.049 0.000 1.089 20 K HN 0.424 nan 8.250 nan 0.000 0.476 21 I N 4.170 124.778 120.570 0.064 0.000 2.752 21 I HA -0.053 4.117 4.170 -0.000 0.000 0.289 21 I C 0.877 176.835 176.117 -0.264 0.000 1.197 21 I CA 0.738 62.066 61.300 0.047 0.000 1.432 21 I CB -0.322 37.684 38.000 0.010 0.000 1.359 21 I HN 0.469 nan 8.210 nan 0.000 0.571 22 R N 3.559 123.684 120.500 -0.626 0.000 2.912 22 R HA 0.364 4.704 4.340 -0.000 0.000 0.262 22 R C 1.245 177.108 176.300 -0.729 0.000 1.057 22 R CA -0.377 55.325 56.100 -0.663 0.000 0.981 22 R CB 0.869 30.815 30.300 -0.589 0.000 1.201 22 R HN 0.714 nan 8.270 nan 0.000 0.484 23 T N -1.305 112.898 114.554 -0.586 0.000 2.759 23 T HA -0.214 4.135 4.350 -0.000 0.000 0.269 23 T C 1.663 176.085 174.700 -0.464 0.000 1.042 23 T CA 1.873 63.596 62.100 -0.627 0.000 1.140 23 T CB -0.521 67.878 68.868 -0.782 0.000 0.864 23 T HN 0.740 nan 8.240 nan 0.000 0.455 24 H N 1.142 119.946 119.070 -0.443 0.000 2.457 24 H HA -0.115 4.441 4.556 -0.000 0.000 0.297 24 H C 1.919 177.044 175.328 -0.339 0.000 1.092 24 H CA 1.764 57.619 56.048 -0.322 0.000 1.309 24 H CB -1.159 28.438 29.762 -0.276 0.000 1.382 24 H HN 0.652 nan 8.280 nan 0.000 0.535 25 H N 0.904 119.266 119.070 -1.179 0.000 2.352 25 H HA -0.037 4.519 4.556 -0.000 0.000 0.299 25 H C 2.605 177.141 175.328 -1.319 0.000 1.097 25 H CA 1.123 56.378 56.048 -1.322 0.000 1.311 25 H CB 0.272 29.147 29.762 -1.478 0.000 1.377 25 H HN 0.229 nan 8.280 nan 0.000 0.504 26 L N 0.334 121.051 121.223 -0.844 0.000 2.131 26 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 26 L C 2.605 179.411 176.870 -0.107 0.000 1.092 26 L CA 0.892 55.404 54.840 -0.547 0.000 0.759 26 L CB -0.295 41.488 42.059 -0.459 0.000 0.903 26 L HN 0.262 nan 8.230 nan 0.000 0.435 27 Q N 0.702 120.431 119.800 -0.119 0.000 2.049 27 Q HA -0.141 4.199 4.340 -0.000 0.000 0.198 27 Q C 2.295 178.319 176.000 0.041 0.000 0.971 27 Q CA 1.584 57.400 55.803 0.022 0.000 0.833 27 Q CB -0.032 28.716 28.738 0.017 0.000 0.896 27 Q HN 0.269 nan 8.270 nan 0.000 0.434 28 R N -1.009 119.460 120.500 -0.051 0.000 2.096 28 R HA -0.182 4.158 4.340 -0.000 0.000 0.240 28 R C 2.034 178.442 176.300 0.181 0.000 1.139 28 R CA 1.616 57.726 56.100 0.016 0.000 0.952 28 R CB -0.541 29.714 30.300 -0.075 0.000 0.854 28 R HN 0.374 nan 8.270 nan 0.000 0.436 29 W N 1.397 122.744 121.300 0.078 0.000 2.350 29 W HA -0.136 4.524 4.660 -0.000 0.000 0.289 29 W C 2.071 178.706 176.519 0.193 0.000 1.215 29 W CA 0.578 58.022 57.345 0.165 0.000 1.236 29 W CB -0.671 28.911 29.460 0.204 0.000 1.130 29 W HN 0.183 nan 8.180 nan 0.000 0.541 30 K N 0.299 120.934 120.400 0.392 0.000 2.097 30 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 30 K C 2.179 178.900 176.600 0.202 0.000 1.050 30 K CA 1.602 58.059 56.287 0.283 0.000 0.938 30 K CB -0.193 32.447 32.500 0.234 0.000 0.718 30 K HN -0.057 nan 8.250 nan 0.000 0.442 31 A N 1.615 124.545 122.820 0.183 0.000 1.855 31 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 31 A C 1.479 179.146 177.584 0.138 0.000 1.191 31 A CA 1.845 53.962 52.037 0.134 0.000 0.613 31 A CB -0.478 18.588 19.000 0.110 0.000 0.829 31 A HN 0.376 nan 8.150 nan 0.000 0.442 32 D N -0.788 119.720 120.400 0.181 0.000 2.378 32 D HA 0.182 4.822 4.640 -0.000 0.000 0.227 32 D C 1.320 177.713 176.300 0.155 0.000 1.012 32 D CA 1.093 55.188 54.000 0.158 0.000 0.905 32 D CB -0.292 40.618 40.800 0.183 0.000 0.895 32 D HN 0.662 nan 8.370 nan 0.000 0.532 33 G N 1.329 110.235 108.800 0.176 0.000 2.160 33 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.251 33 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.251 33 G C 0.096 175.096 174.900 0.167 0.000 1.008 33 G CA 0.156 45.342 45.100 0.143 0.000 0.724 33 G HN 0.518 nan 8.290 nan 0.000 0.514 34 H N 0.922 120.046 119.070 0.090 0.000 2.864 34 H HA 0.533 5.089 4.556 -0.000 0.000 0.281 34 H C 0.567 175.918 175.328 0.038 0.000 1.093 34 H CA -0.276 55.758 56.048 -0.022 0.000 1.453 34 H CB 0.381 30.015 29.762 -0.213 0.000 1.462 34 H HN 0.285 nan 8.280 nan 0.000 0.480 35 K N 6.905 127.135 120.400 -0.283 0.000 2.310 35 K HA 0.116 4.435 4.320 -0.000 0.000 0.290 35 K C -0.247 176.023 176.600 -0.550 0.000 1.077 35 K CA -0.483 55.609 56.287 -0.326 0.000 0.922 35 K CB 0.610 32.975 32.500 -0.224 0.000 1.057 35 K HN 0.550 nan 8.250 nan 0.000 0.479 36 W N 1.356 122.351 121.300 -0.508 0.000 2.436 36 W HA 0.676 5.336 4.660 -0.000 0.000 0.347 36 W C -0.705 175.675 176.519 -0.231 0.000 1.136 36 W CA -1.448 55.609 57.345 -0.481 0.000 1.286 36 W CB 0.401 29.668 29.460 -0.321 0.000 1.253 36 W HN 0.396 nan 8.180 nan 0.000 0.617 37 A N 4.098 126.918 122.820 -0.001 0.000 2.304 37 A HA 0.699 5.019 4.320 -0.000 0.000 0.323 37 A C -0.942 176.692 177.584 0.083 0.000 1.195 37 A CA -1.005 50.982 52.037 -0.084 0.000 0.826 37 A CB 1.354 20.266 19.000 -0.146 0.000 1.184 37 A HN 0.815 nan 8.150 nan 0.000 0.496 38 M N 2.994 122.594 119.600 -0.000 0.000 2.311 38 M HA 0.681 5.161 4.480 -0.000 0.000 0.325 38 M C -2.058 174.222 176.300 -0.034 0.000 1.061 38 M CA -0.748 54.609 55.300 0.095 0.000 0.957 38 M CB 1.284 33.987 32.600 0.171 0.000 1.646 38 M HN 0.591 nan 8.290 nan 0.000 0.434 39 L N 3.183 124.372 121.223 -0.056 0.000 2.354 39 L HA 0.595 4.935 4.340 -0.000 0.000 0.269 39 L C -0.214 176.663 176.870 0.011 0.000 1.005 39 L CA -0.037 54.729 54.840 -0.125 0.000 0.819 39 L CB 2.421 44.178 42.059 -0.502 0.000 1.311 39 L HN 0.743 nan 8.230 nan 0.000 0.423 40 T N 2.312 116.917 114.554 0.085 0.000 2.910 40 T HA 0.798 5.148 4.350 -0.000 0.000 0.293 40 T C -0.616 174.110 174.700 0.044 0.000 1.015 40 T CA 0.081 62.197 62.100 0.028 0.000 1.094 40 T CB 0.521 69.439 68.868 0.083 0.000 0.968 40 T HN 0.797 nan 8.240 nan 0.000 0.521 41 A N 3.286 125.886 122.820 -0.366 0.000 2.549 41 A HA 0.667 4.987 4.320 -0.000 0.000 0.297 41 A C -1.378 175.843 177.584 -0.604 0.000 1.061 41 A CA -0.633 51.211 52.037 -0.323 0.000 0.690 41 A CB 1.055 20.011 19.000 -0.072 0.000 1.287 41 A HN 0.907 nan 8.150 nan 0.000 0.402 42 Y N 0.212 120.637 120.300 0.208 0.000 2.728 42 Y HA 0.334 4.884 4.550 -0.000 0.000 0.256 42 Y C -0.036 175.923 175.900 0.097 0.000 1.112 42 Y CA -0.252 57.939 58.100 0.151 0.000 1.240 42 Y CB 0.663 39.209 38.460 0.143 0.000 1.337 42 Y HN 0.826 nan 8.280 nan 0.000 0.559 43 D N -3.960 116.525 120.400 0.142 0.000 2.639 43 D HA 0.085 4.725 4.640 -0.000 0.000 0.271 43 D C 0.357 176.680 176.300 0.038 0.000 1.254 43 D CA -0.932 53.133 54.000 0.108 0.000 0.810 43 D CB 0.384 41.248 40.800 0.107 0.000 1.351 43 D HN -0.141 nan 8.370 nan 0.000 0.427 44 Y N 1.236 121.517 120.300 -0.031 0.000 2.097 44 Y HA -0.186 4.364 4.550 -0.000 0.000 0.282 44 Y C 2.148 177.983 175.900 -0.108 0.000 1.152 44 Y CA 2.478 60.546 58.100 -0.054 0.000 1.136 44 Y CB -0.456 37.986 38.460 -0.029 0.000 0.975 44 Y HN 0.415 nan 8.280 nan 0.000 0.498 45 S N -0.615 115.005 115.700 -0.133 0.000 2.368 45 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 45 S C 1.904 176.241 174.600 -0.439 0.000 1.030 45 S CA 1.743 59.780 58.200 -0.271 0.000 0.999 45 S CB -0.615 62.525 63.200 -0.100 0.000 0.844 45 S HN 0.610 nan 8.310 nan 0.000 0.459 46 T N 2.283 116.548 114.554 -0.482 0.000 2.737 46 T HA -0.004 4.346 4.350 -0.000 0.000 0.265 46 T C 2.187 176.349 174.700 -0.897 0.000 1.038 46 T CA 1.192 62.782 62.100 -0.851 0.000 1.144 46 T CB -0.541 67.781 68.868 -0.910 0.000 0.866 46 T HN 0.451 nan 8.240 nan 0.000 0.434 47 A N 1.926 124.414 122.820 -0.553 0.000 1.908 47 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 47 A C 2.251 179.636 177.584 -0.332 0.000 1.181 47 A CA 2.088 53.912 52.037 -0.355 0.000 0.627 47 A CB -0.590 18.290 19.000 -0.199 0.000 0.818 47 A HN 0.312 nan 8.150 nan 0.000 0.445 48 R N 0.298 120.523 120.500 -0.458 0.000 2.091 48 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 48 R C 1.774 177.916 176.300 -0.263 0.000 1.136 48 R CA 2.019 57.887 56.100 -0.387 0.000 0.959 48 R CB -0.837 29.137 30.300 -0.544 0.000 0.856 48 R HN 0.588 nan 8.270 nan 0.000 0.437 49 I N -0.540 119.820 120.570 -0.351 0.000 2.142 49 I HA -0.279 3.890 4.170 -0.000 0.000 0.240 49 I C 2.040 178.108 176.117 -0.082 0.000 1.078 49 I CA 1.610 62.750 61.300 -0.266 0.000 1.343 49 I CB -0.363 37.390 38.000 -0.413 0.000 1.046 49 I HN 0.146 nan 8.210 nan 0.000 0.405 50 F N 0.673 120.493 119.950 -0.217 0.000 2.216 50 F HA -0.272 4.255 4.527 -0.000 0.000 0.300 50 F C 2.272 178.011 175.800 -0.102 0.000 1.085 50 F CA 0.961 58.861 58.000 -0.166 0.000 1.326 50 F CB -0.309 38.581 39.000 -0.183 0.000 1.027 50 F HN 0.193 nan 8.300 nan 0.000 0.497 51 D N 0.726 121.178 120.400 0.088 0.000 2.084 51 D HA -0.203 4.437 4.640 -0.000 0.000 0.196 51 D C 1.834 178.148 176.300 0.024 0.000 0.985 51 D CA 1.388 55.431 54.000 0.072 0.000 0.826 51 D CB -0.160 40.685 40.800 0.076 0.000 0.978 51 D HN 0.428 nan 8.370 nan 0.000 0.456 52 E N -0.568 119.626 120.200 -0.010 0.000 2.512 52 E HA 0.057 4.407 4.350 -0.000 0.000 0.195 52 E C 1.089 177.672 176.600 -0.028 0.000 1.083 52 E CA 0.444 56.821 56.400 -0.038 0.000 0.873 52 E CB 0.234 29.908 29.700 -0.044 0.000 0.897 52 E HN 0.261 nan 8.360 nan 0.000 0.514 53 A N 0.897 123.718 122.820 0.002 0.000 2.390 53 A HA 0.488 4.808 4.320 -0.000 0.000 0.232 53 A C 1.773 179.348 177.584 -0.016 0.000 1.233 53 A CA 0.304 52.342 52.037 0.003 0.000 0.907 53 A CB 0.095 19.124 19.000 0.047 0.000 0.967 53 A HN 0.442 nan 8.150 nan 0.000 0.512 54 G N -0.362 108.430 108.800 -0.013 0.000 2.176 54 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.253 54 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.253 54 G C 0.079 174.985 174.900 0.011 0.000 0.979 54 G CA 0.057 45.149 45.100 -0.013 0.000 0.641 54 G HN 0.349 nan 8.290 nan 0.000 0.530 55 I N 2.339 122.915 120.570 0.009 0.000 2.662 55 I HA 0.085 4.255 4.170 -0.000 0.000 0.285 55 I C 0.107 176.278 176.117 0.089 0.000 1.161 55 I CA -1.444 59.863 61.300 0.012 0.000 1.415 55 I CB 0.374 38.339 38.000 -0.058 0.000 1.385 55 I HN 0.059 nan 8.210 nan 0.000 0.552 56 P HA -0.013 nan 4.420 nan 0.000 0.221 56 P C 0.272 177.667 177.300 0.158 0.000 1.155 56 P CA 0.823 64.041 63.100 0.198 0.000 0.812 56 P CB 0.721 32.629 31.700 0.347 0.000 0.801 57 V N 1.352 121.380 119.914 0.190 0.000 2.531 57 V HA 0.338 4.458 4.120 -0.000 0.000 0.301 57 V C -0.045 176.149 176.094 0.167 0.000 1.034 57 V CA -0.698 61.713 62.300 0.184 0.000 0.865 57 V CB 2.367 34.355 31.823 0.275 0.000 0.995 57 V HN -0.088 nan 8.190 nan 0.000 0.424 58 L N 5.150 126.457 121.223 0.140 0.000 2.341 58 L HA 0.604 4.944 4.340 -0.000 0.000 0.278 58 L C -0.954 175.971 176.870 0.092 0.000 1.005 58 L CA -0.766 54.140 54.840 0.109 0.000 0.818 58 L CB 1.965 44.086 42.059 0.102 0.000 1.259 58 L HN 0.468 nan 8.230 nan 0.000 0.418 59 L N 4.651 125.910 121.223 0.062 0.000 2.294 59 L HA 0.381 4.721 4.340 -0.000 0.000 0.283 59 L C -0.348 176.525 176.870 0.005 0.000 1.015 59 L CA -0.207 54.664 54.840 0.052 0.000 0.831 59 L CB 1.570 43.668 42.059 0.065 0.000 1.217 59 L HN 0.289 nan 8.230 nan 0.000 0.420 60 V N 6.313 126.254 119.914 0.044 0.000 2.149 60 V HA 0.368 4.488 4.120 -0.000 0.000 0.245 60 V C 1.315 177.537 176.094 0.213 0.000 1.349 60 V CA 0.006 62.371 62.300 0.108 0.000 1.289 60 V CB -0.577 31.340 31.823 0.158 0.000 1.401 60 V HN 0.889 nan 8.190 nan 0.000 0.501 61 G N 2.583 111.559 108.800 0.293 0.000 2.634 61 G HA2 0.194 4.154 3.960 -0.000 0.000 0.255 61 G HA3 0.194 4.154 3.960 -0.000 0.000 0.255 61 G C 0.758 175.878 174.900 0.367 0.000 1.205 61 G CA 0.050 45.343 45.100 0.323 0.000 0.884 61 G HN 0.717 nan 8.290 nan 0.000 0.549 62 D N -1.320 119.236 120.400 0.259 0.000 2.349 62 D HA -0.117 4.523 4.640 -0.000 0.000 0.224 62 D C 2.063 178.485 176.300 0.203 0.000 1.029 62 D CA 0.796 54.937 54.000 0.234 0.000 0.879 62 D CB -0.321 40.603 40.800 0.206 0.000 0.906 62 D HN 0.321 nan 8.370 nan 0.000 0.528 63 S N 0.185 116.013 115.700 0.214 0.000 2.500 63 S HA 0.021 4.491 4.470 -0.000 0.000 0.239 63 S C 2.098 176.683 174.600 -0.024 0.000 0.989 63 S CA 0.492 58.777 58.200 0.142 0.000 0.951 63 S CB -0.339 62.984 63.200 0.206 0.000 0.759 63 S HN 0.389 nan 8.310 nan 0.000 0.523 64 A N 1.906 124.659 122.820 -0.111 0.000 2.019 64 A HA 0.237 4.557 4.320 -0.000 0.000 0.219 64 A C 2.474 179.997 177.584 -0.101 0.000 1.164 64 A CA 1.416 53.164 52.037 -0.480 0.000 0.644 64 A CB -1.311 17.528 19.000 -0.268 0.000 0.805 64 A HN 0.775 nan 8.150 nan 0.000 0.449 65 A N 0.540 123.463 122.820 0.172 0.000 1.917 65 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 65 A C 1.861 179.597 177.584 0.254 0.000 1.182 65 A CA 2.208 54.486 52.037 0.402 0.000 0.633 65 A CB -0.693 18.509 19.000 0.337 0.000 0.819 65 A HN 0.697 nan 8.150 nan 0.000 0.448 66 N N -0.282 118.470 118.700 0.086 0.000 2.178 66 N HA -0.012 4.728 4.740 -0.000 0.000 0.189 66 N C 1.654 177.113 175.510 -0.086 0.000 1.048 66 N CA 1.781 54.844 53.050 0.021 0.000 0.855 66 N CB -0.605 37.895 38.487 0.020 0.000 1.028 66 N HN 0.401 nan 8.380 nan 0.000 0.441 67 V N -0.952 118.862 119.914 -0.166 0.000 2.594 67 V HA -0.090 4.030 4.120 -0.000 0.000 0.253 67 V C 1.644 177.564 176.094 -0.290 0.000 1.069 67 V CA 1.362 63.525 62.300 -0.228 0.000 1.082 67 V CB -0.794 30.851 31.823 -0.297 0.000 0.680 67 V HN 0.122 nan 8.190 nan 0.000 0.469 68 V N -1.027 118.630 119.914 -0.428 0.000 2.581 68 V HA 0.099 4.219 4.120 -0.000 0.000 0.240 68 V C 2.112 177.835 176.094 -0.618 0.000 1.054 68 V CA 1.359 63.308 62.300 -0.585 0.000 1.076 68 V CB -0.538 30.738 31.823 -0.912 0.000 0.748 68 V HN 0.538 nan 8.190 nan 0.000 0.474 69 Y N 0.423 120.619 120.300 -0.174 0.000 2.449 69 Y HA 0.486 5.036 4.550 -0.000 0.000 0.254 69 Y C 1.893 177.519 175.900 -0.457 0.000 1.140 69 Y CA 0.470 58.376 58.100 -0.324 0.000 1.272 69 Y CB 0.527 38.732 38.460 -0.425 0.000 1.114 69 Y HN 0.327 nan 8.280 nan 0.000 0.525 70 G N -0.029 108.665 108.800 -0.177 0.000 2.143 70 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.248 70 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.248 70 G C -0.273 174.564 174.900 -0.105 0.000 0.991 70 G CA -0.324 44.693 45.100 -0.138 0.000 0.689 70 G HN 0.445 nan 8.290 nan 0.000 0.522 71 Y N 0.666 121.009 120.300 0.072 0.000 2.346 71 Y HA 0.336 4.885 4.550 -0.000 0.000 0.330 71 Y C 1.640 177.557 175.900 0.028 0.000 1.178 71 Y CA -0.234 57.897 58.100 0.051 0.000 1.331 71 Y CB 0.813 39.311 38.460 0.064 0.000 1.253 71 Y HN 0.255 nan 8.280 nan 0.000 0.529 72 D N -1.167 119.344 120.400 0.185 0.000 2.328 72 D HA 0.055 4.695 4.640 -0.000 0.000 0.226 72 D C -0.033 176.313 176.300 0.077 0.000 1.066 72 D CA 0.320 54.378 54.000 0.097 0.000 0.861 72 D CB 0.107 40.946 40.800 0.064 0.000 0.912 72 D HN 0.366 nan 8.370 nan 0.000 0.521 73 T N -1.667 112.945 114.554 0.097 0.000 2.762 73 T HA 0.404 4.754 4.350 -0.000 0.000 0.301 73 T C 0.416 175.145 174.700 0.049 0.000 1.299 73 T CA -0.293 61.828 62.100 0.036 0.000 1.005 73 T CB 1.746 70.595 68.868 -0.031 0.000 1.377 73 T HN 0.034 nan 8.240 nan 0.000 0.504 74 T N -1.098 113.460 114.554 0.006 0.000 3.092 74 T HA 0.213 4.563 4.350 -0.000 0.000 0.258 74 T C 1.574 176.264 174.700 -0.017 0.000 1.031 74 T CA -0.037 62.086 62.100 0.037 0.000 0.925 74 T CB -0.177 68.731 68.868 0.067 0.000 1.036 74 T HN 0.227 nan 8.240 nan 0.000 0.544 75 V N 2.991 122.829 119.914 -0.126 0.000 2.407 75 V HA 0.020 4.140 4.120 -0.000 0.000 0.245 75 V C 0.336 176.396 176.094 -0.057 0.000 1.041 75 V CA 1.266 63.445 62.300 -0.202 0.000 1.040 75 V CB -0.889 30.726 31.823 -0.347 0.000 0.671 75 V HN 0.468 nan 8.190 nan 0.000 0.455 76 P HA -0.022 nan 4.420 nan 0.000 0.224 76 P C 0.968 178.049 177.300 -0.364 0.000 1.157 76 P CA 0.664 63.541 63.100 -0.371 0.000 0.799 76 P CB 0.245 31.502 31.700 -0.738 0.000 0.809 77 I N 1.725 122.126 120.570 -0.281 0.000 2.826 77 I HA -0.050 4.120 4.170 -0.000 0.000 0.295 77 I C 0.590 176.720 176.117 0.023 0.000 1.213 77 I CA 0.201 61.468 61.300 -0.056 0.000 1.436 77 I CB 0.511 38.606 38.000 0.159 0.000 1.348 77 I HN 0.075 nan 8.210 nan 0.000 0.570 78 S N 6.624 122.335 115.700 0.018 0.000 2.681 78 S HA 0.426 4.895 4.470 -0.000 0.000 0.299 78 S C 1.123 175.785 174.600 0.103 0.000 1.113 78 S CA -0.869 57.356 58.200 0.043 0.000 1.013 78 S CB 1.645 64.843 63.200 -0.003 0.000 1.076 78 S HN 0.656 nan 8.310 nan 0.000 0.534 79 I N 0.740 121.374 120.570 0.107 0.000 2.208 79 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 79 I C 1.590 177.724 176.117 0.029 0.000 1.097 79 I CA 1.507 62.879 61.300 0.120 0.000 1.363 79 I CB -0.399 37.608 38.000 0.012 0.000 1.051 79 I HN 0.682 nan 8.210 nan 0.000 0.413 80 D N 0.611 121.010 120.400 -0.002 0.000 2.310 80 D HA -0.148 4.491 4.640 -0.000 0.000 0.212 80 D C 1.742 178.056 176.300 0.023 0.000 0.965 80 D CA 0.984 54.976 54.000 -0.013 0.000 0.879 80 D CB -0.131 40.655 40.800 -0.023 0.000 0.921 80 D HN 0.503 nan 8.370 nan 0.000 0.510 81 E N -0.397 119.822 120.200 0.032 0.000 2.478 81 E HA 0.080 4.430 4.350 -0.000 0.000 0.194 81 E C 1.739 178.484 176.600 0.242 0.000 1.045 81 E CA 0.011 56.422 56.400 0.020 0.000 0.868 81 E CB 0.522 30.078 29.700 -0.241 0.000 0.885 81 E HN 0.264 nan 8.360 nan 0.000 0.505 82 L N -0.298 121.072 121.223 0.244 0.000 2.435 82 L HA 0.106 4.446 4.340 -0.000 0.000 0.195 82 L C 2.129 179.176 176.870 0.295 0.000 1.072 82 L CA 0.088 55.138 54.840 0.350 0.000 0.833 82 L CB -0.030 42.318 42.059 0.481 0.000 1.081 82 L HN 0.072 nan 8.230 nan 0.000 0.485 83 I N 1.393 122.049 120.570 0.145 0.000 2.143 83 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 83 I C -0.402 175.765 176.117 0.085 0.000 1.068 83 I CA 1.814 63.129 61.300 0.024 0.000 1.326 83 I CB -1.521 36.370 38.000 -0.183 0.000 1.028 83 I HN 0.262 nan 8.210 nan 0.000 0.412 84 P HA -0.143 nan 4.420 nan 0.000 0.220 84 P C 1.912 179.291 177.300 0.131 0.000 1.148 84 P CA 1.530 64.686 63.100 0.093 0.000 0.803 84 P CB -0.037 31.716 31.700 0.089 0.000 0.782 85 L N -0.971 120.364 121.223 0.186 0.000 2.109 85 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 85 L C 2.727 179.710 176.870 0.189 0.000 1.086 85 L CA 0.966 55.930 54.840 0.208 0.000 0.760 85 L CB -1.058 41.168 42.059 0.278 0.000 0.910 85 L HN -0.172 nan 8.230 nan 0.000 0.437 86 V N 0.168 120.203 119.914 0.202 0.000 2.287 86 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 86 V C 2.662 178.824 176.094 0.113 0.000 1.053 86 V CA 1.794 64.199 62.300 0.174 0.000 1.027 86 V CB -0.645 31.323 31.823 0.242 0.000 0.646 86 V HN 0.426 nan 8.190 nan 0.000 0.447 87 R N 0.065 120.625 120.500 0.099 0.000 2.103 87 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 87 R C 2.457 178.809 176.300 0.086 0.000 1.142 87 R CA 1.656 57.797 56.100 0.069 0.000 0.960 87 R CB -0.959 29.371 30.300 0.050 0.000 0.858 87 R HN 0.614 nan 8.270 nan 0.000 0.439 88 G N 0.433 109.299 108.800 0.110 0.000 2.421 88 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 88 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 88 G C 1.486 176.496 174.900 0.183 0.000 1.171 88 G CA 0.703 45.896 45.100 0.155 0.000 0.775 88 G HN 0.143 nan 8.290 nan 0.000 0.543 89 V N 0.516 120.501 119.914 0.118 0.000 2.343 89 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 89 V C 3.041 179.168 176.094 0.056 0.000 1.051 89 V CA 1.395 63.733 62.300 0.063 0.000 1.036 89 V CB -0.279 31.573 31.823 0.049 0.000 0.654 89 V HN 0.240 nan 8.190 nan 0.000 0.451 90 V N -0.055 119.891 119.914 0.053 0.000 2.407 90 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 90 V C 2.533 178.671 176.094 0.073 0.000 1.055 90 V CA 2.083 64.397 62.300 0.024 0.000 1.049 90 V CB -0.775 31.036 31.823 -0.020 0.000 0.662 90 V HN 0.496 nan 8.190 nan 0.000 0.455 91 R N 0.011 120.589 120.500 0.130 0.000 2.148 91 R HA -0.008 4.332 4.340 -0.000 0.000 0.223 91 R C 2.323 178.782 176.300 0.265 0.000 1.088 91 R CA 1.145 57.363 56.100 0.198 0.000 0.985 91 R CB -0.512 29.916 30.300 0.213 0.000 0.880 91 R HN 0.565 nan 8.270 nan 0.000 0.451 92 G N -0.017 108.872 108.800 0.149 0.000 2.623 92 G HA2 0.060 4.020 3.960 -0.000 0.000 0.214 92 G HA3 0.060 4.020 3.960 -0.000 0.000 0.214 92 G C 0.347 175.167 174.900 -0.133 0.000 1.138 92 G CA 0.333 45.291 45.100 -0.236 0.000 0.794 92 G HN 0.298 nan 8.290 nan 0.000 0.535 93 A N 0.628 123.437 122.820 -0.017 0.000 2.938 93 A HA 0.674 4.994 4.320 -0.000 0.000 0.344 93 A C -1.608 176.011 177.584 0.058 0.000 1.142 93 A CA -1.040 51.019 52.037 0.037 0.000 0.841 93 A CB 1.214 20.247 19.000 0.055 0.000 1.083 93 A HN 0.009 nan 8.150 nan 0.000 0.479 94 P HA -0.111 nan 4.420 nan 0.000 0.222 94 P C 0.507 177.627 177.300 -0.300 0.000 1.147 94 P CA 1.488 64.489 63.100 -0.166 0.000 0.790 94 P CB 0.097 31.619 31.700 -0.296 0.000 0.780 95 H N -2.191 116.904 119.070 0.041 0.000 2.648 95 H HA 0.435 4.991 4.556 -0.000 0.000 0.265 95 H C 0.859 176.210 175.328 0.037 0.000 0.961 95 H CA -0.062 56.005 56.048 0.031 0.000 1.185 95 H CB -0.091 29.689 29.762 0.029 0.000 1.449 95 H HN 0.040 nan 8.280 nan 0.000 0.523 96 A N 1.059 123.973 122.820 0.157 0.000 2.286 96 A HA 0.430 4.750 4.320 -0.000 0.000 0.286 96 A C -0.446 177.216 177.584 0.129 0.000 1.097 96 A CA -0.607 51.511 52.037 0.136 0.000 0.821 96 A CB 0.280 19.365 19.000 0.141 0.000 1.076 96 A HN 0.276 nan 8.150 nan 0.000 0.490 97 L N 2.542 123.826 121.223 0.101 0.000 2.268 97 L HA 0.483 4.823 4.340 -0.000 0.000 0.289 97 L C -0.653 176.372 176.870 0.259 0.000 1.064 97 L CA 0.079 54.999 54.840 0.133 0.000 0.824 97 L CB 0.641 42.672 42.059 -0.047 0.000 1.202 97 L HN 0.331 nan 8.230 nan 0.000 0.433 98 V N 6.344 126.516 119.914 0.431 0.000 2.406 98 V HA 0.327 4.447 4.120 -0.000 0.000 0.272 98 V C 0.044 176.179 176.094 0.069 0.000 1.043 98 V CA -0.505 61.862 62.300 0.112 0.000 0.915 98 V CB 1.270 33.042 31.823 -0.084 0.000 0.988 98 V HN 0.526 nan 8.190 nan 0.000 0.466 99 V N 4.606 124.575 119.914 0.092 0.000 2.398 99 V HA 0.721 4.841 4.120 -0.000 0.000 0.286 99 V C 0.461 176.572 176.094 0.028 0.000 1.026 99 V CA -0.561 61.792 62.300 0.089 0.000 0.868 99 V CB 1.565 33.475 31.823 0.145 0.000 0.982 99 V HN 0.946 nan 8.190 nan 0.000 0.443 100 A N 3.115 125.914 122.820 -0.034 0.000 2.292 100 A HA 0.603 4.923 4.320 -0.000 0.000 0.319 100 A C -0.407 176.986 177.584 -0.318 0.000 1.206 100 A CA -0.436 51.506 52.037 -0.158 0.000 0.835 100 A CB 0.676 19.567 19.000 -0.182 0.000 1.164 100 A HN 0.774 nan 8.150 nan 0.000 0.505 101 D N 2.294 122.537 120.400 -0.261 0.000 2.277 101 D HA 0.346 4.986 4.640 -0.000 0.000 0.249 101 D C -0.267 175.840 176.300 -0.322 0.000 1.134 101 D CA 0.048 53.934 54.000 -0.190 0.000 0.863 101 D CB 0.622 41.430 40.800 0.012 0.000 1.143 101 D HN 0.431 nan 8.370 nan 0.000 0.458 102 L N 5.697 126.775 121.223 -0.242 0.000 2.361 102 L HA 0.274 4.614 4.340 -0.000 0.000 0.278 102 L C -1.834 175.163 176.870 0.212 0.000 1.113 102 L CA -1.659 53.136 54.840 -0.074 0.000 0.849 102 L CB 0.736 42.761 42.059 -0.056 0.000 1.155 102 L HN 0.241 nan 8.230 nan 0.000 0.452 103 P HA -0.050 nan 4.420 nan 0.000 0.269 103 P C -0.416 177.039 177.300 0.259 0.000 1.215 103 P CA -0.417 62.845 63.100 0.270 0.000 0.780 103 P CB 0.355 32.203 31.700 0.247 0.000 0.898 104 F N 1.906 121.906 119.950 0.084 0.000 2.608 104 F HA 0.286 4.813 4.527 -0.000 0.000 0.380 104 F C 1.491 177.230 175.800 -0.101 0.000 1.083 104 F CA 1.779 59.759 58.000 -0.034 0.000 1.266 104 F CB -0.472 38.505 39.000 -0.039 0.000 1.076 104 F HN 0.676 nan 8.300 nan 0.000 0.574 105 G N 2.949 111.027 108.800 -1.205 0.000 2.241 105 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.244 105 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.244 105 G C 1.091 175.694 174.900 -0.495 0.000 0.998 105 G CA 0.714 45.208 45.100 -1.009 0.000 0.621 105 G HN 1.390 nan 8.290 nan 0.000 0.519 106 S N -0.236 115.291 115.700 -0.288 0.000 2.527 106 S HA 0.288 4.758 4.470 -0.000 0.000 0.222 106 S C 1.566 176.198 174.600 0.054 0.000 0.985 106 S CA 1.552 59.730 58.200 -0.036 0.000 0.921 106 S CB -0.369 62.928 63.200 0.162 0.000 0.772 106 S HN 1.571 nan 8.310 nan 0.000 0.529 107 Y N -1.131 119.135 120.300 -0.056 0.000 2.666 107 Y HA 0.627 5.176 4.550 -0.000 0.000 0.260 107 Y C 1.107 176.982 175.900 -0.041 0.000 1.089 107 Y CA -0.634 57.449 58.100 -0.028 0.000 1.246 107 Y CB -0.114 38.344 38.460 -0.003 0.000 1.353 107 Y HN 0.041 nan 8.280 nan 0.000 0.558 108 E N 1.778 121.715 120.200 -0.439 0.000 2.274 108 E HA 0.049 4.399 4.350 -0.000 0.000 0.194 108 E C 2.189 178.718 176.600 -0.119 0.000 0.996 108 E CA 1.132 57.368 56.400 -0.273 0.000 0.840 108 E CB -0.064 29.406 29.700 -0.384 0.000 0.772 108 E HN 0.579 nan 8.360 nan 0.000 0.491 109 A N 0.424 123.176 122.820 -0.113 0.000 2.015 109 A HA 0.296 4.616 4.320 -0.000 0.000 0.219 109 A C 1.258 178.830 177.584 -0.019 0.000 1.163 109 A CA 1.351 53.349 52.037 -0.064 0.000 0.646 109 A CB -0.241 18.720 19.000 -0.064 0.000 0.806 109 A HN 0.310 nan 8.150 nan 0.000 0.448 110 G N -3.305 105.501 108.800 0.010 0.000 2.369 110 G HA2 0.239 4.199 3.960 -0.000 0.000 0.293 110 G HA3 0.239 4.199 3.960 -0.000 0.000 0.293 110 G C -2.528 172.401 174.900 0.049 0.000 1.301 110 G CA -0.157 44.961 45.100 0.029 0.000 0.913 110 G HN -0.124 nan 8.290 nan 0.000 0.540 111 P HA -0.039 nan 4.420 nan 0.000 0.215 111 P C 2.113 179.440 177.300 0.044 0.000 1.157 111 P CA 2.915 66.043 63.100 0.046 0.000 0.868 111 P CB -0.128 31.593 31.700 0.033 0.000 0.788 112 T N -0.254 114.319 114.554 0.032 0.000 2.635 112 T HA -0.232 4.118 4.350 -0.000 0.000 0.267 112 T C 1.940 176.661 174.700 0.035 0.000 1.040 112 T CA 1.880 63.997 62.100 0.028 0.000 1.156 112 T CB -1.268 67.611 68.868 0.018 0.000 0.863 112 T HN 0.074 nan 8.240 nan 0.000 0.430 113 A N 1.860 124.700 122.820 0.034 0.000 1.845 113 A HA 0.144 4.464 4.320 -0.000 0.000 0.215 113 A C 2.774 180.403 177.584 0.076 0.000 1.195 113 A CA 2.123 54.183 52.037 0.039 0.000 0.616 113 A CB -1.425 17.585 19.000 0.017 0.000 0.832 113 A HN 0.555 nan 8.150 nan 0.000 0.443 114 A N -0.677 122.205 122.820 0.104 0.000 1.917 114 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 114 A C 2.172 179.821 177.584 0.108 0.000 1.182 114 A CA 1.976 54.099 52.037 0.144 0.000 0.633 114 A CB -0.694 18.395 19.000 0.148 0.000 0.819 114 A HN 0.743 nan 8.150 nan 0.000 0.448 115 L N -0.399 120.871 121.223 0.078 0.000 2.017 115 L HA -0.050 4.289 4.340 -0.000 0.000 0.208 115 L C 2.718 179.632 176.870 0.074 0.000 1.073 115 L CA 2.227 57.108 54.840 0.068 0.000 0.745 115 L CB -0.860 41.228 42.059 0.049 0.000 0.894 115 L HN 0.352 nan 8.230 nan 0.000 0.432 116 A N -0.469 122.389 122.820 0.064 0.000 1.883 116 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 116 A C 2.457 180.086 177.584 0.075 0.000 1.186 116 A CA 2.047 54.116 52.037 0.054 0.000 0.624 116 A CB -1.253 17.768 19.000 0.036 0.000 0.822 116 A HN 0.584 nan 8.150 nan 0.000 0.444 117 A N -0.153 122.736 122.820 0.115 0.000 1.858 117 A HA 0.131 4.451 4.320 -0.000 0.000 0.216 117 A C 2.551 180.319 177.584 0.306 0.000 1.190 117 A CA 2.342 54.492 52.037 0.189 0.000 0.617 117 A CB -1.163 17.986 19.000 0.250 0.000 0.827 117 A HN 1.130 nan 8.150 nan 0.000 0.443 118 A N -0.995 121.981 122.820 0.260 0.000 1.902 118 A HA -0.105 4.214 4.320 -0.000 0.000 0.217 118 A C 2.281 179.998 177.584 0.222 0.000 1.181 118 A CA 2.350 54.546 52.037 0.265 0.000 0.623 118 A CB -1.392 17.689 19.000 0.135 0.000 0.818 118 A HN 0.451 nan 8.150 nan 0.000 0.443 119 T N -0.320 114.315 114.554 0.134 0.000 2.803 119 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 119 T C 2.005 176.743 174.700 0.063 0.000 1.052 119 T CA 1.555 63.706 62.100 0.086 0.000 1.136 119 T CB -0.242 68.658 68.868 0.054 0.000 0.864 119 T HN 0.514 nan 8.240 nan 0.000 0.467 120 R N -0.069 120.452 120.500 0.035 0.000 2.075 120 R HA 0.027 4.367 4.340 -0.000 0.000 0.232 120 R C 2.183 178.420 176.300 -0.105 0.000 1.126 120 R CA 1.251 57.303 56.100 -0.079 0.000 0.963 120 R CB -0.498 29.687 30.300 -0.192 0.000 0.858 120 R HN 0.388 nan 8.270 nan 0.000 0.435 121 F N 0.846 120.816 119.950 0.033 0.000 2.269 121 F HA -0.156 4.371 4.527 -0.000 0.000 0.301 121 F C 2.139 177.949 175.800 0.016 0.000 1.082 121 F CA 1.003 59.022 58.000 0.032 0.000 1.360 121 F CB -0.037 38.989 39.000 0.043 0.000 1.041 121 F HN -0.022 nan 8.300 nan 0.000 0.512 122 L N -0.571 120.757 121.223 0.176 0.000 2.121 122 L HA -0.091 4.249 4.340 -0.000 0.000 0.200 122 L C 2.288 179.191 176.870 0.056 0.000 1.077 122 L CA 1.091 55.992 54.840 0.102 0.000 0.766 122 L CB -0.699 41.415 42.059 0.092 0.000 0.931 122 L HN -0.027 nan 8.230 nan 0.000 0.452 123 K N -0.282 120.142 120.400 0.040 0.000 2.097 123 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 123 K C 1.633 178.236 176.600 0.004 0.000 1.049 123 K CA 1.531 57.829 56.287 0.019 0.000 0.933 123 K CB -0.025 32.481 32.500 0.011 0.000 0.717 123 K HN 0.231 nan 8.250 nan 0.000 0.442 124 D N -0.339 120.054 120.400 -0.011 0.000 2.468 124 D HA -0.015 4.625 4.640 -0.000 0.000 0.243 124 D C 1.974 178.265 176.300 -0.014 0.000 0.994 124 D CA 1.097 55.079 54.000 -0.029 0.000 0.932 124 D CB -0.281 40.475 40.800 -0.073 0.000 1.078 124 D HN 0.116 nan 8.370 nan 0.000 0.473 125 G N -0.576 108.219 108.800 -0.009 0.000 2.448 125 G HA2 0.003 3.963 3.960 -0.000 0.000 0.219 125 G HA3 0.003 3.963 3.960 -0.000 0.000 0.219 125 G C 1.254 176.178 174.900 0.041 0.000 1.127 125 G CA 1.149 46.276 45.100 0.046 0.000 0.766 125 G HN 0.716 nan 8.290 nan 0.000 0.552 126 G N -1.096 107.720 108.800 0.025 0.000 2.143 126 G HA2 0.109 4.069 3.960 -0.000 0.000 0.249 126 G HA3 0.109 4.069 3.960 -0.000 0.000 0.249 126 G C 0.578 175.416 174.900 -0.103 0.000 0.981 126 G CA 0.627 45.720 45.100 -0.012 0.000 0.665 126 G HN 1.434 nan 8.290 nan 0.000 0.528 127 A N -0.468 122.318 122.820 -0.057 0.000 2.429 127 A HA 0.577 4.897 4.320 -0.000 0.000 0.242 127 A C 1.193 178.673 177.584 -0.174 0.000 1.088 127 A CA 0.848 52.792 52.037 -0.156 0.000 0.784 127 A CB 0.174 19.192 19.000 0.031 0.000 1.038 127 A HN 0.480 nan 8.150 nan 0.000 0.501 128 H N -0.174 118.918 119.070 0.036 0.000 2.604 128 H HA 0.467 5.023 4.556 -0.000 0.000 0.273 128 H C 0.647 175.972 175.328 -0.005 0.000 0.971 128 H CA 1.106 57.149 56.048 -0.008 0.000 1.249 128 H CB 0.173 29.902 29.762 -0.055 0.000 1.449 128 H HN 0.827 nan 8.280 nan 0.000 0.512 129 A N 0.795 123.692 122.820 0.128 0.000 2.602 129 A HA 0.578 4.898 4.320 -0.000 0.000 0.290 129 A C -0.872 176.777 177.584 0.108 0.000 1.114 129 A CA -0.259 51.868 52.037 0.151 0.000 0.683 129 A CB 1.310 20.461 19.000 0.252 0.000 1.281 129 A HN 0.041 nan 8.150 nan 0.000 0.416 130 V N -1.710 118.259 119.914 0.093 0.000 3.001 130 V HA 0.817 4.937 4.120 -0.000 0.000 0.314 130 V C -0.516 175.555 176.094 -0.039 0.000 1.099 130 V CA -0.897 61.383 62.300 -0.034 0.000 0.989 130 V CB 1.852 33.622 31.823 -0.089 0.000 1.040 130 V HN 0.965 nan 8.190 nan 0.000 0.434 131 K N 2.234 122.570 120.400 -0.105 0.000 2.307 131 K HA 0.663 4.982 4.320 -0.000 0.000 0.263 131 K C -1.821 174.674 176.600 -0.175 0.000 0.973 131 K CA -0.786 55.443 56.287 -0.096 0.000 0.846 131 K CB 1.696 34.175 32.500 -0.034 0.000 1.100 131 K HN 0.740 nan 8.250 nan 0.000 0.438 132 L N 4.123 125.215 121.223 -0.218 0.000 2.298 132 L HA 0.313 4.653 4.340 -0.000 0.000 0.284 132 L C -0.523 176.189 176.870 -0.264 0.000 1.013 132 L CA -0.151 54.424 54.840 -0.441 0.000 0.824 132 L CB 1.444 43.249 42.059 -0.424 0.000 1.221 132 L HN 0.637 nan 8.230 nan 0.000 0.418 133 E N 3.513 123.580 120.200 -0.221 0.000 2.259 133 E HA 0.614 4.964 4.350 -0.000 0.000 0.281 133 E C -0.314 176.311 176.600 0.042 0.000 1.027 133 E CA 0.047 56.417 56.400 -0.050 0.000 0.838 133 E CB 0.778 30.435 29.700 -0.072 0.000 1.066 133 E HN 0.868 nan 8.360 nan 0.000 0.401 134 G N 1.783 110.589 108.800 0.009 0.000 2.350 134 G HA2 0.334 4.294 3.960 -0.000 0.000 0.304 134 G HA3 0.334 4.294 3.960 -0.000 0.000 0.304 134 G C -0.448 174.469 174.900 0.028 0.000 1.421 134 G CA -0.450 44.679 45.100 0.049 0.000 0.934 134 G HN 0.706 nan 8.290 nan 0.000 0.632 135 G N -1.159 107.659 108.800 0.029 0.000 3.019 135 G HA2 0.559 4.519 3.960 -0.000 0.000 0.152 135 G HA3 0.559 4.519 3.960 -0.000 0.000 0.152 135 G C 0.831 175.745 174.900 0.023 0.000 1.320 135 G CA 0.682 45.795 45.100 0.022 0.000 1.013 135 G HN 0.704 nan 8.290 nan 0.000 0.593 136 E N 0.322 120.533 120.200 0.019 0.000 2.086 136 E HA -0.276 4.074 4.350 -0.000 0.000 0.200 136 E C 2.461 179.075 176.600 0.023 0.000 1.012 136 E CA 1.559 57.970 56.400 0.018 0.000 0.812 136 E CB -0.238 29.470 29.700 0.014 0.000 0.743 136 E HN 0.528 nan 8.360 nan 0.000 0.453 137 R N 0.685 121.200 120.500 0.025 0.000 2.276 137 R HA -0.134 4.206 4.340 -0.000 0.000 0.243 137 R C 1.567 177.895 176.300 0.047 0.000 1.161 137 R CA 1.443 57.562 56.100 0.031 0.000 1.007 137 R CB -0.310 30.008 30.300 0.030 0.000 0.867 137 R HN 0.068 nan 8.270 nan 0.000 0.472 138 V N 0.407 120.353 119.914 0.053 0.000 3.578 138 V HA 0.231 4.351 4.120 -0.000 0.000 0.290 138 V C 2.169 178.286 176.094 0.039 0.000 1.376 138 V CA 0.486 62.827 62.300 0.069 0.000 1.083 138 V CB 0.642 32.519 31.823 0.089 0.000 0.911 138 V HN 0.446 nan 8.190 nan 0.000 0.433 139 A N 0.569 123.406 122.820 0.028 0.000 1.908 139 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 139 A C 2.175 179.771 177.584 0.021 0.000 1.181 139 A CA 2.247 54.295 52.037 0.019 0.000 0.627 139 A CB -0.344 18.666 19.000 0.017 0.000 0.818 139 A HN 0.578 nan 8.150 nan 0.000 0.445 140 E N -0.707 119.509 120.200 0.026 0.000 2.058 140 E HA -0.305 4.045 4.350 -0.000 0.000 0.194 140 E C 2.201 178.819 176.600 0.030 0.000 0.997 140 E CA 1.737 58.153 56.400 0.026 0.000 0.801 140 E CB -0.099 29.617 29.700 0.027 0.000 0.746 140 E HN 0.719 nan 8.360 nan 0.000 0.450 141 Q N 0.345 120.169 119.800 0.040 0.000 2.050 141 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 141 Q C 2.214 178.227 176.000 0.022 0.000 0.980 141 Q CA 1.554 57.383 55.803 0.044 0.000 0.840 141 Q CB -0.145 28.637 28.738 0.074 0.000 0.898 141 Q HN 0.389 nan 8.270 nan 0.000 0.424 142 I N 0.324 120.898 120.570 0.008 0.000 2.208 142 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 142 I C 2.231 178.355 176.117 0.013 0.000 1.097 142 I CA 1.041 62.340 61.300 -0.003 0.000 1.363 142 I CB -0.529 37.462 38.000 -0.014 0.000 1.051 142 I HN 0.215 nan 8.210 nan 0.000 0.413 143 A N -0.103 122.727 122.820 0.017 0.000 1.877 143 A HA -0.291 4.029 4.320 -0.000 0.000 0.216 143 A C 2.563 180.160 177.584 0.023 0.000 1.186 143 A CA 1.952 54.001 52.037 0.020 0.000 0.620 143 A CB -1.381 17.630 19.000 0.018 0.000 0.822 143 A HN 0.594 nan 8.150 nan 0.000 0.443 144 C N -0.305 119.009 119.300 0.024 0.000 2.413 144 C HA -0.107 4.353 4.460 -0.000 0.000 0.277 144 C C 2.697 177.705 174.990 0.029 0.000 1.228 144 C CA 1.290 60.324 59.018 0.026 0.000 1.731 144 C CB -1.567 26.190 27.740 0.029 0.000 2.042 144 C HN 0.592 nan 8.230 nan 0.000 0.468 145 L N -0.140 121.102 121.223 0.032 0.000 1.989 145 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 145 L C 2.735 179.629 176.870 0.040 0.000 1.071 145 L CA 2.259 57.121 54.840 0.038 0.000 0.749 145 L CB -1.667 40.413 42.059 0.036 0.000 0.890 145 L HN 0.342 nan 8.230 nan 0.000 0.431 146 T N 0.201 114.780 114.554 0.040 0.000 2.699 146 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 146 T C 1.926 176.646 174.700 0.035 0.000 1.036 146 T CA 1.601 63.729 62.100 0.047 0.000 1.147 146 T CB -0.232 68.664 68.868 0.046 0.000 0.862 146 T HN 0.479 nan 8.240 nan 0.000 0.446 147 A N 0.881 123.718 122.820 0.028 0.000 2.015 147 A HA 0.309 4.629 4.320 -0.000 0.000 0.219 147 A C 2.437 180.033 177.584 0.020 0.000 1.163 147 A CA 1.462 53.511 52.037 0.021 0.000 0.646 147 A CB -0.661 18.350 19.000 0.019 0.000 0.806 147 A HN 0.501 nan 8.150 nan 0.000 0.448 148 A N -1.770 121.065 122.820 0.024 0.000 2.167 148 A HA 0.395 4.715 4.320 -0.000 0.000 0.214 148 A C 1.743 179.341 177.584 0.022 0.000 1.151 148 A CA 1.292 53.343 52.037 0.024 0.000 0.735 148 A CB -0.714 18.303 19.000 0.029 0.000 0.802 148 A HN 1.817 nan 8.150 nan 0.000 0.467 149 G N -1.223 107.591 108.800 0.024 0.000 2.134 149 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.209 149 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.209 149 G C -0.034 174.883 174.900 0.028 0.000 0.993 149 G CA 0.040 45.151 45.100 0.018 0.000 0.669 149 G HN 0.422 nan 8.290 nan 0.000 0.519 150 I N 1.686 122.282 120.570 0.044 0.000 2.312 150 I HA 0.280 4.450 4.170 -0.000 0.000 0.290 150 I C -2.150 174.022 176.117 0.090 0.000 1.008 150 I CA -2.337 58.999 61.300 0.061 0.000 1.226 150 I CB 1.691 39.730 38.000 0.066 0.000 1.371 150 I HN -0.163 nan 8.210 nan 0.000 0.468 151 P HA 0.064 nan 4.420 nan 0.000 0.267 151 P C -0.796 176.718 177.300 0.358 0.000 1.209 151 P CA 0.062 63.292 63.100 0.216 0.000 0.763 151 P CB 0.621 32.322 31.700 0.001 0.000 0.816 152 V N 5.312 125.442 119.914 0.360 0.000 2.448 152 V HA 0.402 4.522 4.120 -0.000 0.000 0.295 152 V C 0.085 176.033 176.094 -0.242 0.000 1.025 152 V CA -0.583 61.779 62.300 0.104 0.000 0.859 152 V CB 1.716 33.546 31.823 0.012 0.000 0.988 152 V HN 0.554 nan 8.190 nan 0.000 0.431 153 M N 4.844 124.251 119.600 -0.321 0.000 2.088 153 M HA 0.708 5.187 4.480 -0.000 0.000 0.346 153 M C 0.198 176.339 176.300 -0.266 0.000 1.111 153 M CA -0.299 54.658 55.300 -0.573 0.000 1.017 153 M CB 1.029 33.409 32.600 -0.366 0.000 1.568 153 M HN 0.813 nan 8.290 nan 0.000 0.445 154 A N 3.956 126.635 122.820 -0.234 0.000 2.296 154 A HA 0.342 4.662 4.320 -0.000 0.000 0.264 154 A C -0.975 176.601 177.584 -0.012 0.000 1.097 154 A CA -0.183 51.793 52.037 -0.101 0.000 0.811 154 A CB 0.321 19.274 19.000 -0.078 0.000 1.072 154 A HN 0.979 nan 8.150 nan 0.000 0.495 155 H N -0.420 118.601 119.070 -0.081 0.000 3.277 155 H HA 0.516 5.072 4.556 -0.000 0.000 0.329 155 H C -1.079 174.234 175.328 -0.024 0.000 1.034 155 H CA -0.722 55.296 56.048 -0.051 0.000 1.530 155 H CB 0.685 30.421 29.762 -0.043 0.000 1.837 155 H HN 0.744 nan 8.280 nan 0.000 0.493 156 I N 1.876 122.585 120.570 0.233 0.000 2.910 156 I HA 0.918 5.088 4.170 -0.000 0.000 0.310 156 I C -0.333 175.869 176.117 0.142 0.000 1.043 156 I CA -0.873 60.498 61.300 0.119 0.000 1.053 156 I CB 2.329 40.373 38.000 0.073 0.000 1.242 156 I HN 0.550 nan 8.210 nan 0.000 0.452 157 G N 2.033 110.883 108.800 0.083 0.000 3.022 157 G HA2 0.646 4.606 3.960 -0.000 0.000 0.284 157 G HA3 0.646 4.606 3.960 -0.000 0.000 0.284 157 G C -2.209 172.779 174.900 0.147 0.000 1.375 157 G CA -0.623 44.537 45.100 0.100 0.000 0.902 157 G HN 0.602 nan 8.290 nan 0.000 0.538 158 F N 1.807 121.749 119.950 -0.014 0.000 2.460 158 F HA 0.598 5.125 4.527 -0.000 0.000 0.341 158 F C 0.067 175.858 175.800 -0.014 0.000 1.130 158 F CA -0.781 57.211 58.000 -0.013 0.000 0.962 158 F CB 2.195 41.186 39.000 -0.015 0.000 1.171 158 F HN 0.464 nan 8.300 nan 0.000 0.436 159 T N 4.716 118.939 114.554 -0.553 0.000 2.991 159 T HA 0.551 4.901 4.350 -0.000 0.000 0.347 159 T C -2.298 172.081 174.700 -0.535 0.000 1.122 159 T CA -1.706 60.159 62.100 -0.393 0.000 1.062 159 T CB 0.536 69.283 68.868 -0.202 0.000 1.043 159 T HN 0.322 nan 8.240 nan 0.000 0.491 176 D N 1.357 121.772 120.400 0.025 0.000 2.221 176 D HA -0.078 4.562 4.640 -0.000 0.000 0.204 176 D C 2.623 178.918 176.300 -0.008 0.000 0.982 176 D CA 1.385 55.390 54.000 0.008 0.000 0.857 176 D CB -0.175 40.616 40.800 -0.014 0.000 0.934 176 D HN 0.386 nan 8.370 nan 0.000 0.475 177 A N 1.672 124.451 122.820 -0.070 0.000 1.873 177 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 177 A C 2.442 180.044 177.584 0.031 0.000 1.193 177 A CA 2.497 54.387 52.037 -0.245 0.000 0.629 177 A CB -0.824 17.701 19.000 -0.791 0.000 0.826 177 A HN 0.269 nan 8.150 nan 0.000 0.447 178 A N -0.419 122.633 122.820 0.387 0.000 1.978 178 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 178 A C 1.882 179.575 177.584 0.181 0.000 1.170 178 A CA 1.776 54.067 52.037 0.423 0.000 0.636 178 A CB -0.540 18.629 19.000 0.282 0.000 0.810 178 A HN 0.704 nan 8.150 nan 0.000 0.448 179 E N -1.068 119.197 120.200 0.109 0.000 2.028 179 E HA -0.246 4.104 4.350 -0.000 0.000 0.191 179 E C 2.256 178.886 176.600 0.050 0.000 0.988 179 E CA 1.336 57.773 56.400 0.062 0.000 0.799 179 E CB -0.190 29.533 29.700 0.038 0.000 0.755 179 E HN 0.643 nan 8.360 nan 0.000 0.447 180 Q N 0.774 120.594 119.800 0.033 0.000 2.061 180 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 180 Q C 2.101 178.124 176.000 0.038 0.000 0.984 180 Q CA 2.248 58.060 55.803 0.015 0.000 0.846 180 Q CB -0.590 28.134 28.738 -0.024 0.000 0.902 180 Q HN 0.169 nan 8.270 nan 0.000 0.421 181 T N 0.823 115.424 114.554 0.078 0.000 2.665 181 T HA -0.172 4.177 4.350 -0.000 0.000 0.268 181 T C 1.771 176.517 174.700 0.076 0.000 1.035 181 T CA 1.656 63.822 62.100 0.111 0.000 1.151 181 T CB -0.343 68.664 68.868 0.232 0.000 0.862 181 T HN 0.283 nan 8.240 nan 0.000 0.438 182 I N 1.150 121.763 120.570 0.072 0.000 2.179 182 I HA -0.203 3.966 4.170 -0.000 0.000 0.242 182 I C 2.946 179.084 176.117 0.035 0.000 1.088 182 I CA 1.189 62.518 61.300 0.048 0.000 1.357 182 I CB -0.526 37.500 38.000 0.044 0.000 1.051 182 I HN 0.210 nan 8.210 nan 0.000 0.409 183 A N 0.560 123.399 122.820 0.032 0.000 1.908 183 A HA -0.259 4.060 4.320 -0.000 0.000 0.218 183 A C 1.952 179.550 177.584 0.022 0.000 1.181 183 A CA 2.194 54.245 52.037 0.023 0.000 0.627 183 A CB -0.634 18.378 19.000 0.019 0.000 0.818 183 A HN 0.384 nan 8.150 nan 0.000 0.445 184 D N 0.089 120.504 120.400 0.026 0.000 2.097 184 D HA -0.064 4.576 4.640 -0.000 0.000 0.195 184 D C 2.299 178.613 176.300 0.022 0.000 0.989 184 D CA 1.572 55.586 54.000 0.024 0.000 0.827 184 D CB -0.610 40.207 40.800 0.028 0.000 0.966 184 D HN 0.421 nan 8.370 nan 0.000 0.456 185 A N 0.993 123.829 122.820 0.027 0.000 1.917 185 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 185 A C 2.408 180.002 177.584 0.016 0.000 1.182 185 A CA 1.186 53.235 52.037 0.021 0.000 0.633 185 A CB -0.785 18.229 19.000 0.023 0.000 0.819 185 A HN 0.204 nan 8.150 nan 0.000 0.448 186 I N -0.520 120.060 120.570 0.018 0.000 2.133 186 I HA -0.247 3.923 4.170 -0.000 0.000 0.238 186 I C 3.038 179.163 176.117 0.014 0.000 1.074 186 I CA 1.055 62.365 61.300 0.016 0.000 1.342 186 I CB -0.550 37.461 38.000 0.017 0.000 1.053 186 I HN 0.352 nan 8.210 nan 0.000 0.404 187 A N 0.469 123.298 122.820 0.014 0.000 1.892 187 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 187 A C 2.505 180.095 177.584 0.010 0.000 1.188 187 A CA 2.035 54.080 52.037 0.013 0.000 0.631 187 A CB -1.180 17.828 19.000 0.014 0.000 0.822 187 A HN 0.253 nan 8.150 nan 0.000 0.447 188 V N -0.391 119.527 119.914 0.007 0.000 2.332 188 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 188 V C 3.019 179.109 176.094 -0.007 0.000 1.055 188 V CA 2.230 64.528 62.300 -0.003 0.000 1.038 188 V CB -0.912 30.907 31.823 -0.007 0.000 0.651 188 V HN 0.651 nan 8.190 nan 0.000 0.450 189 A N -1.018 121.802 122.820 -0.000 0.000 1.898 189 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 189 A C 2.133 179.725 177.584 0.013 0.000 1.181 189 A CA 1.438 53.478 52.037 0.005 0.000 0.620 189 A CB -0.411 18.596 19.000 0.012 0.000 0.819 189 A HN 0.549 nan 8.150 nan 0.000 0.442 190 E N 0.151 120.358 120.200 0.013 0.000 2.118 190 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 190 E C 2.245 178.854 176.600 0.015 0.000 0.992 190 E CA 1.241 57.650 56.400 0.015 0.000 0.804 190 E CB -0.551 29.157 29.700 0.014 0.000 0.741 190 E HN 0.588 nan 8.360 nan 0.000 0.458 191 A N -0.050 122.777 122.820 0.012 0.000 2.070 191 A HA 0.025 4.345 4.320 -0.000 0.000 0.220 191 A C 1.891 179.485 177.584 0.017 0.000 1.159 191 A CA 1.924 53.968 52.037 0.012 0.000 0.656 191 A CB -0.200 18.805 19.000 0.007 0.000 0.800 191 A HN 0.380 nan 8.150 nan 0.000 0.453 192 G N -3.012 105.800 108.800 0.019 0.000 2.227 192 G HA2 0.242 4.202 3.960 -0.000 0.000 0.168 192 G HA3 0.242 4.202 3.960 -0.000 0.000 0.168 192 G C 0.391 175.317 174.900 0.043 0.000 1.006 192 G CA 0.075 45.195 45.100 0.034 0.000 0.684 192 G HN 1.510 nan 8.290 nan 0.000 0.489 193 A N 0.685 123.506 122.820 0.001 0.000 2.567 193 A HA 0.459 4.779 4.320 -0.000 0.000 0.240 193 A C 1.044 178.610 177.584 -0.029 0.000 1.053 193 A CA 1.022 53.021 52.037 -0.062 0.000 0.755 193 A CB -0.334 18.591 19.000 -0.125 0.000 0.978 193 A HN 1.526 nan 8.150 nan 0.000 0.507 194 F N 1.169 121.129 119.950 0.016 0.000 2.780 194 F HA 0.534 5.061 4.527 -0.000 0.000 0.299 194 F C 0.620 176.446 175.800 0.043 0.000 1.146 194 F CA -0.032 57.977 58.000 0.016 0.000 1.428 194 F CB -0.332 38.664 39.000 -0.007 0.000 1.115 194 F HN 0.767 nan 8.300 nan 0.000 0.583 195 A N -0.300 122.253 122.820 -0.446 0.000 2.544 195 A HA 0.675 4.995 4.320 -0.000 0.000 0.291 195 A C -1.780 175.650 177.584 -0.257 0.000 1.055 195 A CA -0.242 51.661 52.037 -0.224 0.000 0.651 195 A CB 0.994 19.935 19.000 -0.099 0.000 1.296 195 A HN 0.476 nan 8.150 nan 0.000 0.431 196 V N 0.425 120.272 119.914 -0.111 0.000 2.851 196 V HA 0.648 4.768 4.120 -0.000 0.000 0.307 196 V C -1.293 174.749 176.094 -0.087 0.000 1.129 196 V CA -0.484 61.756 62.300 -0.100 0.000 0.932 196 V CB 1.956 33.746 31.823 -0.054 0.000 1.024 196 V HN 1.142 nan 8.190 nan 0.000 0.426 197 V N 7.737 127.580 119.914 -0.118 0.000 2.407 197 V HA 0.485 4.605 4.120 -0.000 0.000 0.278 197 V C 0.219 176.251 176.094 -0.103 0.000 1.037 197 V CA -0.257 61.928 62.300 -0.192 0.000 0.900 197 V CB 1.519 33.072 31.823 -0.449 0.000 0.983 197 V HN 0.861 nan 8.190 nan 0.000 0.459 198 M N 5.177 124.719 119.600 -0.096 0.000 2.044 198 M HA 0.452 4.931 4.480 -0.000 0.000 0.333 198 M C -0.287 175.978 176.300 -0.058 0.000 1.004 198 M CA -0.072 55.208 55.300 -0.034 0.000 0.954 198 M CB 1.275 33.849 32.600 -0.042 0.000 1.468 198 M HN 0.666 nan 8.290 nan 0.000 0.414 199 E N 5.258 125.464 120.200 0.010 0.000 2.158 199 E HA 0.361 4.711 4.350 -0.000 0.000 0.271 199 E C -0.166 176.408 176.600 -0.043 0.000 0.911 199 E CA -0.459 55.918 56.400 -0.038 0.000 0.767 199 E CB 0.852 30.612 29.700 0.100 0.000 1.120 199 E HN 0.702 nan 8.360 nan 0.000 0.405 200 M N 2.079 121.593 119.600 -0.143 0.000 2.297 200 M HA -0.140 4.340 4.480 -0.000 0.000 0.200 200 M C -1.372 174.928 176.300 -0.001 0.000 0.414 200 M CA 0.506 55.751 55.300 -0.091 0.000 0.449 200 M CB -2.482 30.089 32.600 -0.049 0.000 1.436 200 M HN 0.241 nan 8.290 nan 0.000 0.912 201 V N 0.747 120.631 119.914 -0.051 0.000 2.417 201 V HA 0.424 4.543 4.120 -0.000 0.000 0.291 201 V C -1.764 174.216 176.094 -0.190 0.000 1.024 201 V CA -1.523 60.722 62.300 -0.092 0.000 0.861 201 V CB 2.128 33.922 31.823 -0.047 0.000 0.985 201 V HN 0.173 nan 8.190 nan 0.000 0.436 202 P HA -0.010 nan 4.420 nan 0.000 0.256 202 P C 0.828 178.012 177.300 -0.193 0.000 1.173 202 P CA 0.468 63.383 63.100 -0.309 0.000 0.768 202 P CB 0.624 32.027 31.700 -0.496 0.000 0.758 203 A N 5.131 127.876 122.820 -0.125 0.000 1.940 203 A HA -0.300 4.020 4.320 -0.000 0.000 0.221 203 A C 2.053 179.587 177.584 -0.084 0.000 1.190 203 A CA 1.740 53.725 52.037 -0.088 0.000 0.647 203 A CB -0.766 18.197 19.000 -0.061 0.000 0.821 203 A HN 0.475 nan 8.150 nan 0.000 0.457 204 E N -0.722 119.423 120.200 -0.092 0.000 2.023 204 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 204 E C 2.037 178.591 176.600 -0.076 0.000 1.003 204 E CA 1.367 57.722 56.400 -0.075 0.000 0.809 204 E CB -0.783 28.872 29.700 -0.075 0.000 0.755 204 E HN 0.527 nan 8.360 nan 0.000 0.449 205 L N 1.049 122.206 121.223 -0.110 0.000 2.042 205 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 205 L C 2.198 179.028 176.870 -0.067 0.000 1.076 205 L CA 2.178 56.962 54.840 -0.093 0.000 0.749 205 L CB -1.009 40.959 42.059 -0.151 0.000 0.893 205 L HN 0.077 nan 8.230 nan 0.000 0.432 206 A N -1.399 121.371 122.820 -0.083 0.000 1.865 206 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 206 A C 2.244 179.801 177.584 -0.045 0.000 1.191 206 A CA 2.658 54.659 52.037 -0.061 0.000 0.623 206 A CB -1.389 17.567 19.000 -0.073 0.000 0.826 206 A HN 0.524 nan 8.150 nan 0.000 0.444 207 T N 0.306 114.832 114.554 -0.047 0.000 2.620 207 T HA -0.297 4.053 4.350 -0.000 0.000 0.267 207 T C 2.048 176.734 174.700 -0.022 0.000 1.044 207 T CA 2.067 64.147 62.100 -0.034 0.000 1.161 207 T CB -0.461 68.388 68.868 -0.033 0.000 0.862 207 T HN 0.661 nan 8.240 nan 0.000 0.438 208 Q N 0.263 120.050 119.800 -0.021 0.000 1.975 208 Q HA -0.037 4.303 4.340 -0.000 0.000 0.205 208 Q C 2.518 178.516 176.000 -0.004 0.000 0.990 208 Q CA 1.500 57.297 55.803 -0.011 0.000 0.845 208 Q CB -0.467 28.264 28.738 -0.010 0.000 0.913 208 Q HN 0.497 nan 8.270 nan 0.000 0.420 209 I N 0.749 121.315 120.570 -0.006 0.000 2.185 209 I HA -0.361 3.809 4.170 -0.000 0.000 0.246 209 I C 2.280 178.400 176.117 0.003 0.000 1.088 209 I CA 1.478 62.779 61.300 0.002 0.000 1.347 209 I CB -0.683 37.317 38.000 0.001 0.000 1.041 209 I HN 0.315 nan 8.210 nan 0.000 0.415 210 T N 0.394 114.946 114.554 -0.004 0.000 2.684 210 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 210 T C 1.858 176.566 174.700 0.014 0.000 1.036 210 T CA 1.664 63.765 62.100 0.001 0.000 1.148 210 T CB -0.758 68.102 68.868 -0.012 0.000 0.863 210 T HN 0.618 nan 8.240 nan 0.000 0.436 211 G N 0.714 109.520 108.800 0.010 0.000 2.448 211 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.218 211 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.218 211 G C 1.479 176.390 174.900 0.019 0.000 1.135 211 G CA 0.666 45.775 45.100 0.016 0.000 0.784 211 G HN 0.450 nan 8.290 nan 0.000 0.543 212 K N -0.627 119.782 120.400 0.016 0.000 2.296 212 K HA 0.213 4.533 4.320 -0.000 0.000 0.200 212 K C 0.650 177.264 176.600 0.022 0.000 1.048 212 K CA -0.111 56.187 56.287 0.018 0.000 0.966 212 K CB -0.099 32.410 32.500 0.015 0.000 0.754 212 K HN 0.193 nan 8.250 nan 0.000 0.466 213 L N 0.400 121.638 121.223 0.025 0.000 2.379 213 L HA 0.132 4.472 4.340 -0.000 0.000 0.269 213 L C 1.065 177.959 176.870 0.041 0.000 1.084 213 L CA -0.450 54.408 54.840 0.030 0.000 0.802 213 L CB 1.771 43.847 42.059 0.028 0.000 1.175 213 L HN 0.039 nan 8.230 nan 0.000 0.448 214 T N 1.476 116.056 114.554 0.044 0.000 3.014 214 T HA 0.138 4.488 4.350 -0.000 0.000 0.263 214 T C 0.697 175.440 174.700 0.071 0.000 1.078 214 T CA 0.355 62.487 62.100 0.053 0.000 1.135 214 T CB -0.116 68.780 68.868 0.047 0.000 0.895 214 T HN 0.485 nan 8.240 nan 0.000 0.480 215 I N -0.132 120.480 120.570 0.071 0.000 2.612 215 I HA 0.481 4.651 4.170 -0.000 0.000 0.295 215 I C -2.991 173.193 176.117 0.113 0.000 1.011 215 I CA -3.056 58.301 61.300 0.095 0.000 1.326 215 I CB 0.660 38.704 38.000 0.073 0.000 1.427 215 I HN -0.252 nan 8.210 nan 0.000 0.537 216 P HA 0.094 nan 4.420 nan 0.000 0.269 216 P C -0.775 176.608 177.300 0.138 0.000 1.209 216 P CA 0.025 63.263 63.100 0.230 0.000 0.776 216 P CB 0.565 32.539 31.700 0.457 0.000 0.876 217 T N -0.837 113.756 114.554 0.064 0.000 2.779 217 T HA 0.537 4.887 4.350 -0.000 0.000 0.280 217 T C -0.487 174.148 174.700 -0.108 0.000 0.987 217 T CA -0.732 61.358 62.100 -0.017 0.000 0.966 217 T CB 0.482 69.331 68.868 -0.031 0.000 0.933 217 T HN 0.005 nan 8.240 nan 0.000 0.442 218 V N 3.086 122.917 119.914 -0.139 0.000 2.357 218 V HA 0.746 4.866 4.120 -0.000 0.000 0.284 218 V C 0.879 176.846 176.094 -0.212 0.000 1.018 218 V CA -0.584 61.558 62.300 -0.263 0.000 0.841 218 V CB 1.250 32.922 31.823 -0.252 0.000 0.991 218 V HN 1.205 nan 8.190 nan 0.000 0.437 219 G N 3.495 112.165 108.800 -0.216 0.000 2.441 219 G HA2 0.775 4.735 3.960 -0.000 0.000 0.334 219 G HA3 0.775 4.735 3.960 -0.000 0.000 0.334 219 G C -1.121 173.691 174.900 -0.148 0.000 1.161 219 G CA -0.597 44.405 45.100 -0.163 0.000 0.935 219 G HN 0.757 nan 8.290 nan 0.000 0.488 220 I N 0.503 120.987 120.570 -0.143 0.000 2.586 220 I HA 0.482 4.652 4.170 -0.000 0.000 0.281 220 I C 0.555 176.520 176.117 -0.253 0.000 1.145 220 I CA 0.338 61.557 61.300 -0.135 0.000 1.073 220 I CB 0.858 38.767 38.000 -0.151 0.000 1.238 220 I HN 1.197 nan 8.210 nan 0.000 0.461 221 G N 4.817 113.546 108.800 -0.118 0.000 2.225 221 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.264 221 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.264 221 G C 0.444 175.279 174.900 -0.109 0.000 1.060 221 G CA 0.379 45.411 45.100 -0.114 0.000 0.833 221 G HN 1.234 nan 8.290 nan 0.000 0.498 222 A N -0.960 121.811 122.820 -0.082 0.000 2.469 222 A HA 0.780 5.100 4.320 -0.000 0.000 0.245 222 A C 1.754 179.298 177.584 -0.068 0.000 1.221 222 A CA 1.405 53.391 52.037 -0.084 0.000 0.946 222 A CB 0.376 19.320 19.000 -0.093 0.000 1.049 222 A HN 2.611 nan 8.150 nan 0.000 0.529 223 G N 0.019 108.792 108.800 -0.046 0.000 2.592 223 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.684 223 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.684 223 G C -1.903 172.969 174.900 -0.046 0.000 1.291 223 G CA -0.140 44.935 45.100 -0.040 0.000 0.891 223 G HN 0.122 nan 8.290 nan 0.000 0.544 224 P HA 0.080 nan 4.420 nan 0.000 0.240 224 P C 0.335 177.600 177.300 -0.059 0.000 1.190 224 P CA 0.379 63.450 63.100 -0.048 0.000 0.781 224 P CB 0.183 31.863 31.700 -0.034 0.000 0.931 225 N N 0.605 119.273 118.700 -0.054 0.000 3.298 225 N HA 0.140 4.880 4.740 -0.000 0.000 0.292 225 N C -0.581 174.893 175.510 -0.060 0.000 1.271 225 N CA 0.135 53.154 53.050 -0.050 0.000 1.184 225 N CB -0.345 38.120 38.487 -0.038 0.000 1.452 225 N HN 0.151 nan 8.380 nan 0.000 0.534 226 C N -0.697 118.551 119.300 -0.086 0.000 2.698 226 C HA 0.264 4.723 4.460 -0.000 0.000 0.309 226 C C 1.471 176.377 174.990 -0.141 0.000 1.186 226 C CA -1.024 57.928 59.018 -0.109 0.000 1.474 226 C CB 2.325 29.978 27.740 -0.145 0.000 2.020 226 C HN 0.504 nan 8.230 nan 0.000 0.474 227 D N 0.906 121.241 120.400 -0.107 0.000 2.265 227 D HA 0.027 4.667 4.640 -0.000 0.000 0.208 227 D C 0.879 176.951 176.300 -0.380 0.000 0.977 227 D CA 1.490 55.441 54.000 -0.082 0.000 0.871 227 D CB 0.301 41.165 40.800 0.107 0.000 0.925 227 D HN 0.841 nan 8.370 nan 0.000 0.485 228 G N -0.728 107.706 108.800 -0.611 0.000 2.660 228 G HA2 0.421 4.381 3.960 -0.000 0.000 0.290 228 G HA3 0.421 4.381 3.960 -0.000 0.000 0.290 228 G C -1.450 173.049 174.900 -0.667 0.000 1.432 228 G CA -0.581 43.874 45.100 -1.076 0.000 0.807 228 G HN -0.232 nan 8.290 nan 0.000 0.485 229 Q N -0.819 118.633 119.800 -0.580 0.000 2.413 229 Q HA 0.728 5.068 4.340 -0.000 0.000 0.276 229 Q C -1.238 174.598 176.000 -0.272 0.000 1.099 229 Q CA -0.957 54.647 55.803 -0.332 0.000 0.814 229 Q CB 2.836 31.442 28.738 -0.220 0.000 1.379 229 Q HN 0.673 nan 8.270 nan 0.000 0.436 230 V N 2.731 122.544 119.914 -0.169 0.000 2.808 230 V HA 0.657 4.777 4.120 -0.000 0.000 0.308 230 V C -1.655 174.423 176.094 -0.025 0.000 1.099 230 V CA -0.477 61.764 62.300 -0.100 0.000 0.920 230 V CB 1.941 33.708 31.823 -0.094 0.000 1.014 230 V HN 0.661 nan 8.190 nan 0.000 0.425 231 L N 5.354 126.580 121.223 0.005 0.000 2.424 231 L HA 0.599 4.939 4.340 -0.000 0.000 0.258 231 L C -0.773 176.159 176.870 0.105 0.000 0.995 231 L CA -1.111 53.775 54.840 0.077 0.000 0.821 231 L CB 2.496 44.596 42.059 0.067 0.000 1.383 231 L HN 0.392 nan 8.230 nan 0.000 0.410 232 V N 2.522 122.525 119.914 0.149 0.000 2.439 232 V HA -0.049 4.070 4.120 -0.000 0.000 0.271 232 V C 0.992 177.187 176.094 0.168 0.000 1.040 232 V CA -0.035 62.366 62.300 0.169 0.000 1.002 232 V CB 0.769 32.682 31.823 0.150 0.000 1.000 232 V HN 0.959 nan 8.190 nan 0.000 0.477 233 W N 5.035 126.412 121.300 0.128 0.000 2.313 233 W HA -0.230 4.429 4.660 -0.000 0.000 0.293 233 W C 1.267 177.886 176.519 0.167 0.000 1.216 233 W CA 1.214 58.644 57.345 0.141 0.000 1.223 233 W CB -0.440 29.215 29.460 0.325 0.000 1.138 233 W HN 0.655 nan 8.180 nan 0.000 0.535 234 Q N 1.219 120.694 119.800 -0.541 0.000 2.096 234 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 234 Q C 1.659 177.611 176.000 -0.079 0.000 0.982 234 Q CA 2.037 57.488 55.803 -0.587 0.000 0.850 234 Q CB -0.931 27.509 28.738 -0.497 0.000 0.901 234 Q HN 0.443 nan 8.270 nan 0.000 0.422 235 D N 0.461 120.857 120.400 -0.007 0.000 2.120 235 D HA -0.083 4.557 4.640 -0.000 0.000 0.202 235 D C 1.883 178.250 176.300 0.111 0.000 0.972 235 D CA 0.531 54.556 54.000 0.042 0.000 0.837 235 D CB -0.251 40.565 40.800 0.027 0.000 0.989 235 D HN 0.096 nan 8.370 nan 0.000 0.469 236 M N 1.113 120.806 119.600 0.155 0.000 2.144 236 M HA -0.134 4.345 4.480 -0.000 0.000 0.260 236 M C 1.186 177.644 176.300 0.263 0.000 1.067 236 M CA 1.485 56.905 55.300 0.200 0.000 1.095 236 M CB -0.307 32.367 32.600 0.124 0.000 1.365 236 M HN -0.045 nan 8.290 nan 0.000 0.406 237 A N -0.761 122.244 122.820 0.308 0.000 2.535 237 A HA 0.488 4.807 4.320 -0.000 0.000 0.273 237 A C 1.048 178.814 177.584 0.303 0.000 1.267 237 A CA 0.404 52.647 52.037 0.344 0.000 0.940 237 A CB -0.850 18.442 19.000 0.486 0.000 1.101 237 A HN 0.741 nan 8.150 nan 0.000 0.521 238 G N -0.851 108.075 108.800 0.210 0.000 2.352 238 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.283 238 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.283 238 G C 0.089 175.101 174.900 0.188 0.000 0.946 238 G CA 0.602 45.788 45.100 0.144 0.000 1.317 238 G HN 0.773 nan 8.290 nan 0.000 0.478 239 F N 0.636 120.575 119.950 -0.018 0.000 2.784 239 F HA 0.373 4.900 4.527 -0.000 0.000 0.323 239 F C 1.179 176.917 175.800 -0.103 0.000 1.085 239 F CA 0.517 58.487 58.000 -0.051 0.000 1.196 239 F CB 0.788 39.699 39.000 -0.149 0.000 1.053 239 F HN 0.529 nan 8.300 nan 0.000 0.578 240 S N 0.028 115.730 115.700 0.003 0.000 2.561 240 S HA 0.689 5.159 4.470 -0.000 0.000 0.303 240 S C 0.361 174.931 174.600 -0.051 0.000 1.110 240 S CA -0.332 57.838 58.200 -0.050 0.000 1.034 240 S CB 1.171 64.344 63.200 -0.044 0.000 1.010 240 S HN 0.710 nan 8.310 nan 0.000 0.482 241 G N 2.301 111.062 108.800 -0.065 0.000 2.581 241 G HA2 0.084 4.044 3.960 -0.000 0.000 0.289 241 G HA3 0.084 4.044 3.960 -0.000 0.000 0.289 241 G C 0.617 175.489 174.900 -0.045 0.000 1.303 241 G CA 0.383 45.452 45.100 -0.052 0.000 0.931 241 G HN 2.053 nan 8.290 nan 0.000 0.555 242 A N -1.294 121.503 122.820 -0.038 0.000 2.548 242 A HA 0.528 4.848 4.320 -0.000 0.000 0.236 242 A C 1.096 178.658 177.584 -0.037 0.000 1.246 242 A CA 1.290 53.306 52.037 -0.034 0.000 0.993 242 A CB 0.281 19.262 19.000 -0.032 0.000 1.209 242 A HN 0.825 nan 8.150 nan 0.000 0.570 243 K N 2.205 122.581 120.400 -0.040 0.000 2.111 243 K HA 0.149 4.469 4.320 -0.000 0.000 0.249 243 K C -0.261 176.296 176.600 -0.072 0.000 1.157 243 K CA 0.162 56.421 56.287 -0.047 0.000 1.048 243 K CB -0.402 32.076 32.500 -0.038 0.000 1.498 243 K HN 0.169 nan 8.250 nan 0.000 0.344 244 T N 2.498 117.002 114.554 -0.082 0.000 2.727 244 T HA 0.322 4.672 4.350 -0.000 0.000 0.295 244 T C 0.311 174.902 174.700 -0.183 0.000 0.915 244 T CA -0.553 61.471 62.100 -0.126 0.000 1.066 244 T CB 0.388 69.198 68.868 -0.097 0.000 0.891 244 T HN 0.567 nan 8.240 nan 0.000 0.516 245 A N 5.497 128.138 122.820 -0.298 0.000 2.387 245 A HA 0.322 4.642 4.320 -0.000 0.000 0.251 245 A C 1.686 179.044 177.584 -0.377 0.000 1.113 245 A CA -0.184 51.639 52.037 -0.357 0.000 0.794 245 A CB 0.179 18.850 19.000 -0.548 0.000 1.069 245 A HN 1.020 nan 8.150 nan 0.000 0.506 246 R N -0.408 119.962 120.500 -0.217 0.000 2.096 246 R HA -0.194 4.145 4.340 -0.000 0.000 0.240 246 R C 1.591 177.839 176.300 -0.085 0.000 1.139 246 R CA 2.192 58.235 56.100 -0.095 0.000 0.952 246 R CB -0.643 29.673 30.300 0.026 0.000 0.854 246 R HN 0.886 nan 8.270 nan 0.000 0.436 247 F N -0.404 119.551 119.950 0.008 0.000 2.771 247 F HA 0.160 4.687 4.527 -0.000 0.000 0.299 247 F C 0.323 176.135 175.800 0.019 0.000 1.177 247 F CA -0.250 57.755 58.000 0.008 0.000 1.450 247 F CB -0.118 38.886 39.000 0.007 0.000 1.114 247 F HN -0.323 nan 8.300 nan 0.000 0.587 248 V N 1.903 121.592 119.914 -0.375 0.000 2.435 248 V HA 0.279 4.399 4.120 -0.000 0.000 0.290 248 V C -0.229 175.822 176.094 -0.072 0.000 1.030 248 V CA -1.211 60.980 62.300 -0.182 0.000 0.881 248 V CB 1.651 33.288 31.823 -0.310 0.000 0.983 248 V HN 0.196 nan 8.190 nan 0.000 0.445 249 K N 4.324 124.754 120.400 0.049 0.000 2.265 249 K HA 0.476 4.796 4.320 -0.000 0.000 0.267 249 K C -0.132 176.507 176.600 0.064 0.000 0.994 249 K CA -0.743 55.544 56.287 0.001 0.000 0.860 249 K CB 0.989 33.465 32.500 -0.040 0.000 1.099 249 K HN 0.601 nan 8.250 nan 0.000 0.448 250 R N 4.042 124.528 120.500 -0.025 0.000 2.351 250 R HA 0.057 4.397 4.340 -0.000 0.000 0.321 250 R C -0.310 175.994 176.300 0.007 0.000 1.182 250 R CA 0.050 56.175 56.100 0.041 0.000 1.011 250 R CB 0.119 30.420 30.300 0.002 0.000 1.048 250 R HN 0.659 nan 8.270 nan 0.000 0.490 251 Y N 2.306 122.625 120.300 0.032 0.000 2.578 251 Y HA 0.180 4.730 4.550 -0.000 0.000 0.297 251 Y C 0.821 176.751 175.900 0.049 0.000 1.176 251 Y CA 0.800 58.920 58.100 0.033 0.000 1.315 251 Y CB 0.492 38.971 38.460 0.032 0.000 1.031 251 Y HN 0.667 nan 8.280 nan 0.000 0.524 252 A N -0.887 122.040 122.820 0.178 0.000 2.361 252 A HA 0.416 4.736 4.320 -0.000 0.000 0.297 252 A C -1.656 176.006 177.584 0.130 0.000 1.036 252 A CA -0.528 51.594 52.037 0.141 0.000 0.589 252 A CB 0.099 19.201 19.000 0.171 0.000 1.418 252 A HN -0.068 nan 8.150 nan 0.000 0.539 253 D N 0.008 120.479 120.400 0.117 0.000 2.886 253 D HA 0.422 5.061 4.640 -0.000 0.000 0.355 253 D C 0.831 177.211 176.300 0.134 0.000 1.274 253 D CA 0.178 54.240 54.000 0.103 0.000 0.836 253 D CB 0.378 41.212 40.800 0.056 0.000 1.109 253 D HN 0.235 nan 8.370 nan 0.000 0.488 254 V N 0.733 120.781 119.914 0.223 0.000 2.490 254 V HA -0.065 4.055 4.120 -0.000 0.000 0.250 254 V C 2.470 178.737 176.094 0.289 0.000 1.061 254 V CA 2.137 64.616 62.300 0.298 0.000 1.064 254 V CB -0.533 31.555 31.823 0.442 0.000 0.670 254 V HN 0.532 nan 8.190 nan 0.000 0.461 255 G N 0.343 109.255 108.800 0.186 0.000 2.433 255 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.216 255 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.216 255 G C 1.661 176.493 174.900 -0.113 0.000 1.186 255 G CA 0.887 45.874 45.100 -0.189 0.000 0.779 255 G HN 0.558 nan 8.290 nan 0.000 0.543 256 G N 0.344 109.121 108.800 -0.038 0.000 2.446 256 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 256 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 256 G C 1.635 176.533 174.900 -0.003 0.000 1.168 256 G CA 1.174 46.258 45.100 -0.026 0.000 0.771 256 G HN 0.360 nan 8.290 nan 0.000 0.551 257 E N -0.104 120.115 120.200 0.032 0.000 2.130 257 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 257 E C 2.469 179.090 176.600 0.035 0.000 0.998 257 E CA 0.733 57.159 56.400 0.043 0.000 0.806 257 E CB -0.241 29.502 29.700 0.072 0.000 0.738 257 E HN 0.379 nan 8.360 nan 0.000 0.459 258 L N 1.018 122.262 121.223 0.036 0.000 2.156 258 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 258 L C 2.176 179.038 176.870 -0.012 0.000 1.095 258 L CA 1.338 56.193 54.840 0.025 0.000 0.770 258 L CB -0.191 41.893 42.059 0.042 0.000 0.914 258 L HN -0.041 nan 8.230 nan 0.000 0.439 259 R N -0.477 120.002 120.500 -0.035 0.000 2.073 259 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 259 R C 2.242 178.539 176.300 -0.006 0.000 1.134 259 R CA 1.635 57.716 56.100 -0.032 0.000 0.952 259 R CB -0.546 29.727 30.300 -0.045 0.000 0.850 259 R HN 0.394 nan 8.270 nan 0.000 0.433 260 R N 1.150 121.650 120.500 0.000 0.000 2.070 260 R HA 0.003 4.343 4.340 -0.000 0.000 0.233 260 R C 2.323 178.634 176.300 0.019 0.000 1.137 260 R CA 1.484 57.589 56.100 0.009 0.000 0.945 260 R CB -1.150 29.156 30.300 0.010 0.000 0.845 260 R HN 0.215 nan 8.270 nan 0.000 0.430 261 A N 2.104 124.932 122.820 0.013 0.000 1.915 261 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 261 A C 2.591 180.194 177.584 0.032 0.000 1.198 261 A CA 2.679 54.721 52.037 0.008 0.000 0.647 261 A CB -0.823 18.172 19.000 -0.009 0.000 0.825 261 A HN 0.523 nan 8.150 nan 0.000 0.456 262 A N -1.005 121.837 122.820 0.036 0.000 1.872 262 A HA -0.037 4.283 4.320 -0.000 0.000 0.214 262 A C 2.286 179.944 177.584 0.124 0.000 1.187 262 A CA 1.716 53.806 52.037 0.088 0.000 0.614 262 A CB -0.531 18.498 19.000 0.049 0.000 0.826 262 A HN 0.531 nan 8.150 nan 0.000 0.442 263 M N -1.068 118.568 119.600 0.060 0.000 2.108 263 M HA -0.218 4.262 4.480 -0.000 0.000 0.261 263 M C 2.540 178.861 176.300 0.035 0.000 1.066 263 M CA 1.742 57.065 55.300 0.038 0.000 1.107 263 M CB -0.472 32.139 32.600 0.017 0.000 1.356 263 M HN 0.524 nan 8.290 nan 0.000 0.406 264 Q N -0.413 119.412 119.800 0.042 0.000 2.079 264 Q HA -0.216 4.124 4.340 -0.000 0.000 0.200 264 Q C 2.055 178.079 176.000 0.040 0.000 0.974 264 Q CA 1.755 57.578 55.803 0.033 0.000 0.840 264 Q CB -0.259 28.497 28.738 0.029 0.000 0.898 264 Q HN 0.559 nan 8.270 nan 0.000 0.430 265 Y N 0.703 120.960 120.300 -0.071 0.000 2.114 265 Y HA -0.297 4.253 4.550 -0.000 0.000 0.282 265 Y C 2.023 177.900 175.900 -0.038 0.000 1.165 265 Y CA 1.800 59.831 58.100 -0.115 0.000 1.148 265 Y CB -0.710 37.660 38.460 -0.150 0.000 0.972 265 Y HN 0.135 nan 8.280 nan 0.000 0.504 266 A N 0.244 122.951 122.820 -0.188 0.000 1.883 266 A HA -0.311 4.008 4.320 -0.000 0.000 0.217 266 A C 2.310 179.790 177.584 -0.174 0.000 1.186 266 A CA 2.116 54.002 52.037 -0.251 0.000 0.624 266 A CB -1.130 17.831 19.000 -0.064 0.000 0.822 266 A HN 0.688 nan 8.150 nan 0.000 0.444 267 Q N -0.561 119.188 119.800 -0.085 0.000 2.084 267 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 267 Q C 1.976 177.952 176.000 -0.041 0.000 0.978 267 Q CA 1.774 57.548 55.803 -0.048 0.000 0.844 267 Q CB -0.145 28.582 28.738 -0.018 0.000 0.898 267 Q HN 0.777 nan 8.270 nan 0.000 0.426 268 E N -0.674 119.505 120.200 -0.036 0.000 2.153 268 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 268 E C 2.028 178.644 176.600 0.027 0.000 0.988 268 E CA 1.299 57.713 56.400 0.024 0.000 0.811 268 E CB 0.097 29.844 29.700 0.077 0.000 0.746 268 E HN 0.231 nan 8.360 nan 0.000 0.466 269 V N 1.446 121.318 119.914 -0.070 0.000 2.307 269 V HA -0.254 3.866 4.120 -0.000 0.000 0.245 269 V C 2.375 178.437 176.094 -0.053 0.000 1.045 269 V CA 1.880 64.137 62.300 -0.071 0.000 1.024 269 V CB -0.671 31.000 31.823 -0.253 0.000 0.651 269 V HN 0.296 nan 8.190 nan 0.000 0.449 270 A N 0.399 123.179 122.820 -0.065 0.000 1.930 270 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 270 A C 2.191 179.763 177.584 -0.020 0.000 1.175 270 A CA 1.702 53.715 52.037 -0.040 0.000 0.627 270 A CB -0.890 18.086 19.000 -0.039 0.000 0.815 270 A HN 0.570 nan 8.150 nan 0.000 0.443 271 G N -1.936 106.857 108.800 -0.011 0.000 3.088 271 G HA2 0.358 4.318 3.960 -0.000 0.000 0.212 271 G HA3 0.358 4.318 3.960 -0.000 0.000 0.212 271 G C 1.197 176.103 174.900 0.010 0.000 1.173 271 G CA 0.495 45.597 45.100 0.003 0.000 0.779 271 G HN 1.531 nan 8.290 nan 0.000 0.540 272 G N -0.403 108.401 108.800 0.005 0.000 2.205 272 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.269 272 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.269 272 G C 1.546 176.460 174.900 0.024 0.000 0.977 272 G CA 1.292 46.393 45.100 0.002 0.000 0.652 272 G HN 1.328 nan 8.290 nan 0.000 0.539 273 V N -1.976 117.972 119.914 0.057 0.000 2.515 273 V HA 0.493 4.613 4.120 -0.000 0.000 0.250 273 V C 1.039 177.236 176.094 0.171 0.000 1.058 273 V CA 1.922 64.279 62.300 0.096 0.000 1.064 273 V CB -0.155 31.727 31.823 0.099 0.000 0.675 273 V HN 0.856 nan 8.190 nan 0.000 0.461 274 F N 2.908 122.871 119.950 0.021 0.000 2.540 274 F HA 0.845 5.372 4.527 -0.000 0.000 0.317 274 F C -2.658 173.148 175.800 0.009 0.000 1.104 274 F CA -2.993 55.027 58.000 0.034 0.000 0.913 274 F CB 2.004 41.009 39.000 0.008 0.000 1.170 274 F HN -0.033 nan 8.300 nan 0.000 0.450 275 P HA 0.387 nan 4.420 nan 0.000 0.276 275 P C -1.102 176.078 177.300 -0.200 0.000 1.244 275 P CA -0.222 62.145 63.100 -1.222 0.000 0.801 275 P CB 1.629 32.655 31.700 -1.124 0.000 1.006 276 A N 1.766 124.731 122.820 0.240 0.000 2.896 276 A HA 0.246 4.566 4.320 -0.000 0.000 0.232 276 A C 0.940 178.522 177.584 -0.003 0.000 1.809 276 A CA 0.304 52.411 52.037 0.117 0.000 0.855 276 A CB -0.783 18.286 19.000 0.115 0.000 1.773 276 A HN 0.458 nan 8.150 nan 0.000 0.644 277 D N -1.050 119.308 120.400 -0.070 0.000 2.277 277 D HA 0.026 4.666 4.640 -0.000 0.000 0.209 277 D C 1.706 177.928 176.300 -0.130 0.000 0.970 277 D CA 1.092 55.047 54.000 -0.075 0.000 0.874 277 D CB -0.091 40.677 40.800 -0.053 0.000 0.982 277 D HN 0.742 nan 8.370 nan 0.000 0.504 278 E N 0.201 120.245 120.200 -0.261 0.000 2.396 278 E HA -0.151 4.199 4.350 -0.000 0.000 0.200 278 E C 0.318 176.734 176.600 -0.306 0.000 1.023 278 E CA 0.828 57.047 56.400 -0.303 0.000 0.857 278 E CB -0.162 29.304 29.700 -0.390 0.000 0.775 278 E HN 0.387 nan 8.360 nan 0.000 0.525 279 H N 0.000 119.078 119.070 0.014 0.000 2.539 279 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 279 H CA 0.000 56.051 56.048 0.005 0.000 1.023 279 H CB 0.000 29.746 29.762 -0.026 0.000 1.292 279 H HN 0.000 nan 8.280 nan 0.000 0.496