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 3mc0_1_B DATA FIRST_RESID 1 DATA SEQUENCE QPDPKLDELN KVSDYKSNKG TMGNVMNLYM SPPVEGRGVI NSRQFLSHDL DATA SEQUENCE IFPIEYKSYN EVKTELENTE LANNYKGKKV DIFGVPYFYT cIIPKSEXXX DATA SEQUENCE XXNFGGCcMY GGLTFNSSEN ERDKLITVQV TIDNRQSLGF TITTNKNMVT DATA SEQUENCE IQELDYKARH WLTKEKKLYE FDGSAFESGY IKFTEKNNTS FWFDLFPKKE DATA SEQUENCE LVPFVPYKFL NIYGDNKVVD SKSIKMEVFL NTH 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.082 176.000 0.137 0.000 1.003 1 Q CA 0.000 55.882 55.803 0.132 0.000 1.022 1 Q CB 0.000 28.777 28.738 0.065 0.000 1.108 2 P HA 0.490 nan 4.420 nan 0.000 0.304 2 P C -0.780 176.665 177.300 0.241 0.000 1.310 2 P CA -0.346 62.857 63.100 0.172 0.000 0.796 2 P CB 0.637 32.381 31.700 0.072 0.000 1.297 3 D N 0.996 121.391 120.400 -0.008 0.000 2.472 3 D HA 0.121 4.762 4.640 0.002 0.000 0.237 3 D C -1.901 174.098 176.300 -0.502 0.000 1.141 3 D CA -0.227 53.540 54.000 -0.388 0.000 0.875 3 D CB -0.618 39.956 40.800 -0.378 0.000 1.192 3 D HN 0.241 nan 8.370 nan 0.000 0.450 4 P HA 0.084 nan 4.420 nan 0.000 0.275 4 P C -0.322 176.699 177.300 -0.466 0.000 1.228 4 P CA -0.424 62.187 63.100 -0.814 0.000 0.786 4 P CB 0.732 31.547 31.700 -1.475 0.000 0.927 5 K N 2.158 122.412 120.400 -0.243 0.000 2.270 5 K HA 0.109 4.430 4.320 0.002 0.000 0.276 5 K C 1.318 177.838 176.600 -0.133 0.000 1.023 5 K CA -0.661 55.531 56.287 -0.157 0.000 0.955 5 K CB 0.723 33.174 32.500 -0.081 0.000 0.975 5 K HN 0.320 nan 8.250 nan 0.000 0.471 6 L N 2.915 124.084 121.223 -0.090 0.000 2.030 6 L HA -0.335 4.006 4.340 0.002 0.000 0.222 6 L C 1.470 178.328 176.870 -0.021 0.000 1.082 6 L CA 2.515 57.331 54.840 -0.040 0.000 0.785 6 L CB -0.575 41.469 42.059 -0.024 0.000 0.895 6 L HN 0.823 nan 8.230 nan 0.000 0.439 7 D N -1.627 118.760 120.400 -0.020 0.000 2.378 7 D HA -0.219 4.422 4.640 0.002 0.000 0.222 7 D C 1.655 177.964 176.300 0.014 0.000 0.980 7 D CA 1.005 55.003 54.000 -0.003 0.000 0.907 7 D CB -0.425 40.373 40.800 -0.004 0.000 0.899 7 D HN 0.761 nan 8.370 nan 0.000 0.527 8 E N 0.593 120.799 120.200 0.010 0.000 2.472 8 E HA 0.027 4.378 4.350 0.002 0.000 0.196 8 E C 0.340 176.991 176.600 0.086 0.000 1.033 8 E CA -0.329 56.098 56.400 0.046 0.000 0.886 8 E CB 0.074 29.802 29.700 0.047 0.000 0.944 8 E HN 0.267 nan 8.360 nan 0.000 0.492 9 L N 2.415 123.679 121.223 0.068 0.000 2.397 9 L HA 0.196 4.537 4.340 0.002 0.000 0.271 9 L C 0.053 177.018 176.870 0.159 0.000 1.148 9 L CA -0.398 54.523 54.840 0.134 0.000 0.825 9 L CB 0.578 42.713 42.059 0.126 0.000 1.117 9 L HN 0.101 nan 8.230 nan 0.000 0.456 10 N N 2.301 121.137 118.700 0.226 0.000 2.492 10 N HA 0.096 4.837 4.740 0.002 0.000 0.260 10 N C -0.849 174.762 175.510 0.167 0.000 1.215 10 N CA -0.010 53.169 53.050 0.215 0.000 0.923 10 N CB 0.619 39.275 38.487 0.282 0.000 1.092 10 N HN 0.439 nan 8.380 nan 0.000 0.448 11 K N 1.474 121.936 120.400 0.103 0.000 2.185 11 K HA 0.201 4.523 4.320 0.002 0.000 0.269 11 K C 0.592 177.188 176.600 -0.007 0.000 0.987 11 K CA -0.603 55.689 56.287 0.008 0.000 0.865 11 K CB 1.704 34.212 32.500 0.013 0.000 1.090 11 K HN 0.241 nan 8.250 nan 0.000 0.450 12 V N 1.686 121.486 119.914 -0.190 0.000 2.324 12 V HA -0.320 3.801 4.120 0.002 0.000 0.250 12 V C 2.297 178.421 176.094 0.050 0.000 1.060 12 V CA 2.528 64.759 62.300 -0.114 0.000 1.042 12 V CB -0.645 31.010 31.823 -0.280 0.000 0.650 12 V HN 0.966 nan 8.190 nan 0.000 0.450 13 S N -0.306 115.416 115.700 0.037 0.000 2.399 13 S HA -0.245 4.227 4.470 0.002 0.000 0.231 13 S C 1.654 176.301 174.600 0.079 0.000 1.022 13 S CA 1.595 59.842 58.200 0.078 0.000 0.983 13 S CB -0.510 62.751 63.200 0.102 0.000 0.803 13 S HN 0.586 nan 8.310 nan 0.000 0.480 14 D N 0.276 120.728 120.400 0.087 0.000 2.144 14 D HA -0.026 4.615 4.640 0.002 0.000 0.200 14 D C 1.596 177.968 176.300 0.120 0.000 0.978 14 D CA 0.993 55.049 54.000 0.092 0.000 0.833 14 D CB -0.483 40.381 40.800 0.106 0.000 0.961 14 D HN 0.514 nan 8.370 nan 0.000 0.470 15 Y N 1.777 122.102 120.300 0.042 0.000 2.145 15 Y HA -0.192 4.359 4.550 0.002 0.000 0.286 15 Y C 2.336 178.252 175.900 0.026 0.000 1.145 15 Y CA 1.712 59.842 58.100 0.051 0.000 1.148 15 Y CB -0.034 38.471 38.460 0.075 0.000 0.981 15 Y HN -0.187 nan 8.280 nan 0.000 0.507 16 K N -0.303 120.147 120.400 0.083 0.000 2.097 16 K HA -0.166 4.156 4.320 0.002 0.000 0.206 16 K C 2.197 178.770 176.600 -0.046 0.000 1.049 16 K CA 1.695 57.977 56.287 -0.008 0.000 0.933 16 K CB -0.308 32.218 32.500 0.044 0.000 0.717 16 K HN 0.451 nan 8.250 nan 0.000 0.442 17 S N -0.031 115.660 115.700 -0.016 0.000 2.489 17 S HA -0.063 4.408 4.470 0.002 0.000 0.228 17 S C 1.424 175.995 174.600 -0.049 0.000 0.995 17 S CA 0.822 59.010 58.200 -0.020 0.000 0.934 17 S CB -0.182 63.022 63.200 0.006 0.000 0.771 17 S HN 0.272 nan 8.310 nan 0.000 0.522 18 N N 1.808 120.454 118.700 -0.089 0.000 2.421 18 N HA 0.125 4.866 4.740 0.002 0.000 0.201 18 N C -0.131 175.274 175.510 -0.176 0.000 1.198 18 N CA 0.081 53.059 53.050 -0.120 0.000 0.838 18 N CB -0.666 37.751 38.487 -0.118 0.000 1.011 18 N HN 0.436 nan 8.380 nan 0.000 0.463 19 K N -2.175 118.125 120.400 -0.167 0.000 3.339 19 K HA -0.119 4.202 4.320 0.002 0.000 0.299 19 K C 0.306 176.760 176.600 -0.244 0.000 1.270 19 K CA 0.605 56.801 56.287 -0.151 0.000 0.875 19 K CB -1.822 30.621 32.500 -0.094 0.000 1.298 19 K HN 0.353 nan 8.250 nan 0.000 0.485 20 G N 0.190 108.707 108.800 -0.470 0.000 2.537 20 G HA2 0.427 4.388 3.960 0.002 0.000 0.273 20 G HA3 0.427 4.388 3.960 0.002 0.000 0.273 20 G C -0.350 174.399 174.900 -0.251 0.000 1.189 20 G CA -0.131 44.560 45.100 -0.681 0.000 0.881 20 G HN 0.035 nan 8.290 nan 0.000 0.535 21 T N 1.818 116.347 114.554 -0.043 0.000 2.809 21 T HA 0.162 4.513 4.350 0.002 0.000 0.296 21 T C 1.088 175.752 174.700 -0.060 0.000 1.015 21 T CA -0.348 61.647 62.100 -0.175 0.000 0.954 21 T CB 1.427 70.082 68.868 -0.356 0.000 0.950 21 T HN 0.413 nan 8.240 nan 0.000 0.450 22 M N 3.108 122.677 119.600 -0.052 0.000 2.460 22 M HA 0.158 4.639 4.480 0.002 0.000 0.263 22 M C 2.099 178.273 176.300 -0.211 0.000 1.071 22 M CA 1.171 56.415 55.300 -0.093 0.000 1.096 22 M CB -0.565 32.085 32.600 0.083 0.000 1.408 22 M HN 0.717 nan 8.290 nan 0.000 0.463 23 G N 0.160 108.780 108.800 -0.301 0.000 2.479 23 G HA2 -0.251 3.711 3.960 0.002 0.000 0.220 23 G HA3 -0.251 3.711 3.960 0.002 0.000 0.220 23 G C 1.453 176.236 174.900 -0.195 0.000 1.115 23 G CA 0.898 45.885 45.100 -0.189 0.000 0.757 23 G HN 0.494 nan 8.290 nan 0.000 0.560 24 N N 0.317 118.810 118.700 -0.346 0.000 2.120 24 N HA -0.103 4.638 4.740 0.002 0.000 0.188 24 N C 2.326 177.442 175.510 -0.656 0.000 1.024 24 N CA 1.295 54.075 53.050 -0.449 0.000 0.852 24 N CB -0.274 37.836 38.487 -0.629 0.000 1.003 24 N HN 0.231 nan 8.380 nan 0.000 0.424 25 V N 1.929 121.309 119.914 -0.890 0.000 2.379 25 V HA -0.133 3.988 4.120 0.002 0.000 0.245 25 V C 2.490 178.284 176.094 -0.501 0.000 1.044 25 V CA 1.017 62.762 62.300 -0.925 0.000 1.036 25 V CB -0.454 30.637 31.823 -1.220 0.000 0.664 25 V HN 0.260 nan 8.190 nan 0.000 0.453 26 M N 0.676 120.116 119.600 -0.266 0.000 2.089 26 M HA -0.280 4.201 4.480 0.002 0.000 0.257 26 M C 2.068 178.435 176.300 0.111 0.000 1.071 26 M CA 2.233 57.584 55.300 0.085 0.000 1.096 26 M CB -0.396 32.290 32.600 0.143 0.000 1.330 26 M HN 0.386 nan 8.290 nan 0.000 0.403 27 N N 0.411 119.135 118.700 0.040 0.000 2.309 27 N HA -0.083 4.658 4.740 0.002 0.000 0.182 27 N C 1.708 177.285 175.510 0.111 0.000 1.018 27 N CA 1.181 54.294 53.050 0.105 0.000 0.876 27 N CB -0.398 38.154 38.487 0.108 0.000 0.972 27 N HN 0.460 nan 8.380 nan 0.000 0.434 28 L N -0.477 120.736 121.223 -0.017 0.000 2.046 28 L HA -0.160 4.181 4.340 0.002 0.000 0.208 28 L C 1.576 178.375 176.870 -0.118 0.000 1.077 28 L CA 1.264 56.029 54.840 -0.125 0.000 0.747 28 L CB -0.454 41.359 42.059 -0.410 0.000 0.896 28 L HN 0.131 nan 8.230 nan 0.000 0.432 29 Y N -2.053 118.416 120.300 0.282 0.000 2.523 29 Y HA 0.056 4.607 4.550 0.002 0.000 0.279 29 Y C 2.278 178.392 175.900 0.357 0.000 1.139 29 Y CA 0.270 58.559 58.100 0.316 0.000 1.296 29 Y CB 0.064 38.682 38.460 0.265 0.000 1.045 29 Y HN 0.100 nan 8.280 nan 0.000 0.538 30 M N -1.367 118.494 119.600 0.435 0.000 2.466 30 M HA 0.088 4.569 4.480 0.002 0.000 0.265 30 M C 0.830 177.396 176.300 0.443 0.000 1.122 30 M CA 0.550 56.104 55.300 0.423 0.000 1.157 30 M CB -0.555 32.189 32.600 0.239 0.000 1.352 30 M HN -0.120 nan 8.290 nan 0.000 0.464 31 S N 1.461 117.378 115.700 0.362 0.000 2.600 31 S HA 0.285 4.756 4.470 0.002 0.000 0.265 31 S C -2.204 172.617 174.600 0.368 0.000 1.325 31 S CA -0.935 57.459 58.200 0.323 0.000 1.002 31 S CB 0.263 63.648 63.200 0.308 0.000 0.921 31 S HN 0.097 nan 8.310 nan 0.000 0.554 32 P HA 0.268 nan 4.420 nan 0.000 0.272 32 P C -2.499 174.887 177.300 0.143 0.000 1.230 32 P CA -1.324 61.897 63.100 0.202 0.000 0.788 32 P CB -0.479 31.282 31.700 0.102 0.000 0.949 33 P HA 0.075 nan 4.420 nan 0.000 0.276 33 P C -0.535 176.528 177.300 -0.396 0.000 1.252 33 P CA -0.118 62.563 63.100 -0.697 0.000 0.802 33 P CB 0.536 31.337 31.700 -1.499 0.000 1.035 34 V N 2.109 121.714 119.914 -0.515 0.000 2.614 34 V HA 0.120 4.241 4.120 0.002 0.000 0.291 34 V C 0.702 176.542 176.094 -0.424 0.000 1.049 34 V CA 0.519 62.613 62.300 -0.344 0.000 1.038 34 V CB -0.153 31.421 31.823 -0.415 0.000 0.980 34 V HN 0.554 nan 8.190 nan 0.000 0.481 35 E N 2.493 122.546 120.200 -0.244 0.000 2.331 35 E HA 0.727 5.078 4.350 0.002 0.000 0.275 35 E C -0.314 176.216 176.600 -0.117 0.000 0.895 35 E CA -0.679 55.583 56.400 -0.230 0.000 0.753 35 E CB 2.511 32.095 29.700 -0.193 0.000 1.216 35 E HN 0.839 nan 8.360 nan 0.000 0.434 36 G N 1.566 110.303 108.800 -0.104 0.000 2.759 36 G HA2 0.462 4.423 3.960 0.002 0.000 0.297 36 G HA3 0.462 4.423 3.960 0.002 0.000 0.297 36 G C -1.545 173.320 174.900 -0.058 0.000 1.434 36 G CA -0.658 44.393 45.100 -0.082 0.000 0.980 36 G HN 0.281 nan 8.290 nan 0.000 0.531 37 R N 1.276 121.766 120.500 -0.018 0.000 2.439 37 R HA 0.543 4.885 4.340 0.002 0.000 0.310 37 R C 0.643 176.955 176.300 0.020 0.000 0.955 37 R CA 0.138 56.242 56.100 0.006 0.000 0.853 37 R CB 1.245 31.559 30.300 0.024 0.000 1.171 37 R HN 1.741 nan 8.270 nan 0.000 0.449 38 G N 2.950 111.769 108.800 0.031 0.000 2.350 38 G HA2 -0.233 3.728 3.960 0.002 0.000 0.298 38 G HA3 -0.233 3.728 3.960 0.002 0.000 0.298 38 G C -0.173 174.771 174.900 0.074 0.000 1.037 38 G CA 0.548 45.684 45.100 0.060 0.000 1.074 38 G HN 0.588 nan 8.290 nan 0.000 0.511 39 V N -2.095 117.866 119.914 0.077 0.000 3.096 39 V HA 0.908 5.030 4.120 0.002 0.000 0.319 39 V C 0.555 176.815 176.094 0.277 0.000 1.103 39 V CA -1.773 60.614 62.300 0.146 0.000 1.016 39 V CB 2.271 34.165 31.823 0.119 0.000 1.090 39 V HN 0.366 nan 8.190 nan 0.000 0.449 40 I N 2.408 123.161 120.570 0.304 0.000 2.582 40 I HA 0.367 4.538 4.170 0.002 0.000 0.292 40 I C -0.217 175.957 176.117 0.095 0.000 1.066 40 I CA -0.725 60.724 61.300 0.248 0.000 1.053 40 I CB 2.101 40.172 38.000 0.118 0.000 1.241 40 I HN 0.943 nan 8.210 nan 0.000 0.421 41 N N 3.817 122.340 118.700 -0.294 0.000 2.441 41 N HA -0.047 4.694 4.740 0.002 0.000 0.251 41 N C 0.570 175.897 175.510 -0.306 0.000 1.242 41 N CA 0.169 52.756 53.050 -0.772 0.000 0.898 41 N CB 1.394 39.275 38.487 -1.010 0.000 1.100 41 N HN 0.751 nan 8.380 nan 0.000 0.443 42 S N 0.872 116.428 115.700 -0.240 0.000 2.492 42 S HA 0.086 4.557 4.470 0.002 0.000 0.218 42 S C 0.800 175.331 174.600 -0.115 0.000 1.016 42 S CA -0.244 57.885 58.200 -0.119 0.000 0.916 42 S CB 0.152 63.316 63.200 -0.062 0.000 0.791 42 S HN 0.929 nan 8.310 nan 0.000 0.513 43 R N -0.710 119.697 120.500 -0.155 0.000 2.944 43 R HA 0.494 4.835 4.340 0.002 0.000 0.270 43 R C -2.050 174.176 176.300 -0.124 0.000 0.989 43 R CA -0.986 55.048 56.100 -0.109 0.000 0.853 43 R CB 0.373 30.632 30.300 -0.069 0.000 1.430 43 R HN 0.198 nan 8.270 nan 0.000 0.450 44 Q N -0.681 119.075 119.800 -0.073 0.000 2.462 44 Q HA 0.323 4.664 4.340 0.002 0.000 0.285 44 Q C -0.956 175.061 176.000 0.030 0.000 1.035 44 Q CA -0.681 55.086 55.803 -0.060 0.000 0.799 44 Q CB 2.164 30.851 28.738 -0.086 0.000 1.452 44 Q HN 0.506 nan 8.270 nan 0.000 0.404 45 F N 1.104 120.960 119.950 -0.157 0.000 2.389 45 F HA 0.397 4.925 4.527 0.002 0.000 0.275 45 F C -0.218 175.480 175.800 -0.170 0.000 1.009 45 F CA 0.662 58.571 58.000 -0.151 0.000 1.187 45 F CB 0.181 39.089 39.000 -0.153 0.000 1.139 45 F HN 0.409 nan 8.300 nan 0.000 0.613 46 L N 0.503 121.360 121.223 -0.609 0.000 2.376 46 L HA 0.281 4.622 4.340 0.002 0.000 0.267 46 L C 1.623 178.227 176.870 -0.443 0.000 1.035 46 L CA 0.001 54.435 54.840 -0.677 0.000 0.800 46 L CB 1.480 42.944 42.059 -0.992 0.000 1.290 46 L HN 0.236 nan 8.230 nan 0.000 0.462 47 S N -1.812 113.700 115.700 -0.314 0.000 2.562 47 S HA -0.096 4.376 4.470 0.002 0.000 0.221 47 S C 1.186 175.733 174.600 -0.089 0.000 0.975 47 S CA 0.251 58.362 58.200 -0.148 0.000 0.918 47 S CB -0.423 62.736 63.200 -0.069 0.000 0.772 47 S HN 0.778 nan 8.310 nan 0.000 0.531 48 H N 0.802 119.821 119.070 -0.085 0.000 2.517 48 H HA 0.365 4.922 4.556 0.002 0.000 0.282 48 H C -0.598 174.704 175.328 -0.043 0.000 1.023 48 H CA 0.028 56.048 56.048 -0.047 0.000 1.169 48 H CB -0.496 29.242 29.762 -0.040 0.000 1.454 48 H HN 0.664 nan 8.280 nan 0.000 0.556 49 D N 0.538 120.802 120.400 -0.227 0.000 2.493 49 D HA 0.562 5.203 4.640 0.002 0.000 0.239 49 D C -0.736 175.509 176.300 -0.090 0.000 1.049 49 D CA -0.912 53.014 54.000 -0.123 0.000 1.008 49 D CB 1.907 42.606 40.800 -0.168 0.000 1.398 49 D HN 0.107 nan 8.370 nan 0.000 0.513 50 L N 0.214 121.400 121.223 -0.062 0.000 2.436 50 L HA 0.492 4.833 4.340 0.002 0.000 0.268 50 L C -0.823 175.947 176.870 -0.167 0.000 0.974 50 L CA -0.944 53.799 54.840 -0.161 0.000 0.826 50 L CB 1.982 43.936 42.059 -0.174 0.000 1.291 50 L HN 0.404 nan 8.230 nan 0.000 0.406 51 I N 2.530 122.952 120.570 -0.247 0.000 2.336 51 I HA 0.386 4.557 4.170 0.002 0.000 0.292 51 I C -0.934 175.021 176.117 -0.271 0.000 0.991 51 I CA -0.201 61.012 61.300 -0.145 0.000 1.227 51 I CB 1.223 39.170 38.000 -0.089 0.000 1.366 51 I HN 0.332 nan 8.210 nan 0.000 0.466 52 F N 7.090 127.015 119.950 -0.042 0.000 2.495 52 F HA 0.400 4.928 4.527 0.002 0.000 0.327 52 F C -1.882 173.908 175.800 -0.017 0.000 1.103 52 F CA -2.101 55.881 58.000 -0.029 0.000 0.949 52 F CB 1.742 40.718 39.000 -0.040 0.000 1.142 52 F HN 0.290 nan 8.300 nan 0.000 0.457 53 P HA 0.109 nan 4.420 nan 0.000 0.218 53 P C -0.517 176.851 177.300 0.114 0.000 1.793 53 P CA 0.345 63.512 63.100 0.110 0.000 0.941 53 P CB 0.179 31.922 31.700 0.072 0.000 1.919 54 I N 1.259 121.902 120.570 0.121 0.000 2.404 54 I HA 0.215 4.386 4.170 0.002 0.000 0.293 54 I C 0.537 176.716 176.117 0.103 0.000 0.992 54 I CA -1.137 60.215 61.300 0.087 0.000 1.149 54 I CB 1.810 39.835 38.000 0.041 0.000 1.315 54 I HN 0.053 nan 8.210 nan 0.000 0.446 55 E N 6.923 127.180 120.200 0.096 0.000 2.585 55 E HA -0.104 4.247 4.350 0.002 0.000 0.252 55 E C -1.431 175.278 176.600 0.182 0.000 0.981 55 E CA 0.660 57.131 56.400 0.118 0.000 0.943 55 E CB 0.478 30.216 29.700 0.064 0.000 0.923 55 E HN 0.374 nan 8.360 nan 0.000 0.486 56 Y N 3.873 124.236 120.300 0.105 0.000 2.331 56 Y HA 0.133 4.684 4.550 0.002 0.000 0.326 56 Y C 0.357 176.375 175.900 0.197 0.000 1.020 56 Y CA -0.568 57.604 58.100 0.120 0.000 1.136 56 Y CB 0.649 39.178 38.460 0.115 0.000 1.157 56 Y HN 0.543 nan 8.280 nan 0.000 0.444 57 K N 1.089 121.306 120.400 -0.305 0.000 1.721 57 K HA -0.334 3.987 4.320 0.002 0.000 0.121 57 K C 0.993 177.558 176.600 -0.059 0.000 1.152 57 K CA 2.191 58.358 56.287 -0.200 0.000 0.360 57 K CB -1.558 30.810 32.500 -0.220 0.000 0.626 57 K HN 0.723 nan 8.250 nan 0.000 0.878 58 S N 0.461 116.097 115.700 -0.106 0.000 2.605 58 S HA 0.096 4.567 4.470 0.002 0.000 0.217 58 S C 0.147 174.597 174.600 -0.249 0.000 0.958 58 S CA -0.307 57.773 58.200 -0.200 0.000 0.919 58 S CB -0.163 62.857 63.200 -0.300 0.000 0.780 58 S HN 0.339 nan 8.310 nan 0.000 0.507 59 Y N 1.820 122.180 120.300 0.100 0.000 2.320 59 Y HA 0.481 5.032 4.550 0.002 0.000 0.324 59 Y C 1.193 177.149 175.900 0.093 0.000 1.190 59 Y CA -1.031 57.143 58.100 0.123 0.000 1.215 59 Y CB 0.757 39.346 38.460 0.214 0.000 1.221 59 Y HN 0.102 nan 8.280 nan 0.000 0.486 60 N N 1.405 120.221 118.700 0.193 0.000 2.205 60 N HA 0.033 4.774 4.740 0.002 0.000 0.201 60 N C -0.642 174.938 175.510 0.116 0.000 1.128 60 N CA 0.197 53.318 53.050 0.118 0.000 0.867 60 N CB 0.622 39.150 38.487 0.068 0.000 0.996 60 N HN 0.811 nan 8.380 nan 0.000 0.503 61 E N -0.900 119.382 120.200 0.137 0.000 2.412 61 E HA 0.529 4.880 4.350 0.002 0.000 0.279 61 E C -1.433 175.205 176.600 0.063 0.000 0.984 61 E CA -0.919 55.539 56.400 0.096 0.000 0.788 61 E CB 1.921 31.657 29.700 0.060 0.000 1.277 61 E HN -0.313 nan 8.360 nan 0.000 0.455 62 V N 1.004 120.939 119.914 0.035 0.000 2.656 62 V HA 0.398 4.519 4.120 0.002 0.000 0.307 62 V C -0.493 175.588 176.094 -0.022 0.000 1.051 62 V CA -0.912 61.357 62.300 -0.052 0.000 0.893 62 V CB 1.805 33.572 31.823 -0.092 0.000 0.999 62 V HN 0.655 nan 8.190 nan 0.000 0.426 63 K N 2.290 122.622 120.400 -0.113 0.000 2.253 63 K HA 0.481 4.802 4.320 0.002 0.000 0.277 63 K C -0.427 176.101 176.600 -0.119 0.000 1.053 63 K CA -0.097 56.137 56.287 -0.089 0.000 0.892 63 K CB 1.236 33.669 32.500 -0.110 0.000 1.102 63 K HN 0.787 nan 8.250 nan 0.000 0.469 64 T N 2.921 117.464 114.554 -0.018 0.000 2.829 64 T HA 0.178 4.529 4.350 0.002 0.000 0.282 64 T C -1.054 173.598 174.700 -0.080 0.000 0.990 64 T CA -0.588 61.473 62.100 -0.064 0.000 1.028 64 T CB 1.066 69.932 68.868 -0.003 0.000 0.951 64 T HN 0.727 nan 8.240 nan 0.000 0.460 65 E N 3.852 123.935 120.200 -0.194 0.000 2.179 65 E HA 0.566 4.917 4.350 0.002 0.000 0.275 65 E C -1.107 175.523 176.600 0.050 0.000 0.945 65 E CA -0.688 55.623 56.400 -0.148 0.000 0.792 65 E CB 0.874 30.303 29.700 -0.452 0.000 1.125 65 E HN 0.492 nan 8.360 nan 0.000 0.397 66 L N 3.032 124.344 121.223 0.149 0.000 2.332 66 L HA 0.305 4.646 4.340 0.002 0.000 0.269 66 L C 1.395 178.368 176.870 0.172 0.000 1.016 66 L CA -0.361 54.583 54.840 0.174 0.000 0.809 66 L CB 1.347 43.499 42.059 0.156 0.000 1.280 66 L HN 0.690 nan 8.230 nan 0.000 0.447 67 E N 0.629 120.899 120.200 0.118 0.000 2.204 67 E HA -0.134 4.217 4.350 0.002 0.000 0.194 67 E C -0.371 176.209 176.600 -0.034 0.000 0.989 67 E CA 0.825 57.249 56.400 0.039 0.000 0.824 67 E CB 0.291 30.004 29.700 0.022 0.000 0.756 67 E HN 0.772 nan 8.360 nan 0.000 0.477 68 N N -3.277 115.434 118.700 0.018 0.000 2.927 68 N HA 0.087 4.828 4.740 0.002 0.000 0.248 68 N C 0.036 175.590 175.510 0.073 0.000 1.443 68 N CA -0.399 52.652 53.050 0.001 0.000 0.870 68 N CB 0.851 39.330 38.487 -0.014 0.000 1.444 68 N HN -0.348 nan 8.380 nan 0.000 0.519 69 T N -0.720 113.876 114.554 0.069 0.000 2.788 69 T HA -0.153 4.198 4.350 0.002 0.000 0.268 69 T C 1.147 175.878 174.700 0.053 0.000 1.044 69 T CA 1.771 63.915 62.100 0.074 0.000 1.139 69 T CB -0.321 68.575 68.868 0.047 0.000 0.867 69 T HN 0.702 nan 8.240 nan 0.000 0.454 70 E N 0.354 120.576 120.200 0.037 0.000 2.106 70 E HA -0.122 4.229 4.350 0.002 0.000 0.192 70 E C 2.117 178.740 176.600 0.040 0.000 0.984 70 E CA 0.670 57.086 56.400 0.026 0.000 0.806 70 E CB -0.146 29.563 29.700 0.014 0.000 0.750 70 E HN 0.240 nan 8.360 nan 0.000 0.458 71 L N 0.951 122.213 121.223 0.066 0.000 2.046 71 L HA -0.057 4.284 4.340 0.002 0.000 0.208 71 L C 2.303 179.277 176.870 0.172 0.000 1.077 71 L CA 2.068 56.975 54.840 0.111 0.000 0.747 71 L CB -0.879 41.256 42.059 0.128 0.000 0.896 71 L HN 0.214 nan 8.230 nan 0.000 0.432 72 A N -0.718 122.191 122.820 0.149 0.000 1.933 72 A HA -0.198 4.124 4.320 0.002 0.000 0.218 72 A C 2.055 179.716 177.584 0.129 0.000 1.175 72 A CA 1.767 53.901 52.037 0.160 0.000 0.628 72 A CB -0.637 18.420 19.000 0.096 0.000 0.814 72 A HN 0.561 nan 8.150 nan 0.000 0.444 73 N N 0.382 119.123 118.700 0.068 0.000 2.331 73 N HA -0.103 4.638 4.740 0.002 0.000 0.180 73 N C 1.426 176.945 175.510 0.015 0.000 1.019 73 N CA 0.660 53.732 53.050 0.036 0.000 0.881 73 N CB -0.551 37.946 38.487 0.016 0.000 0.972 73 N HN 0.445 nan 8.380 nan 0.000 0.435 74 N N 0.166 118.847 118.700 -0.032 0.000 2.258 74 N HA -0.167 4.574 4.740 0.002 0.000 0.187 74 N C 0.547 175.874 175.510 -0.305 0.000 1.012 74 N CA 1.130 54.068 53.050 -0.187 0.000 0.870 74 N CB 0.025 38.300 38.487 -0.354 0.000 0.977 74 N HN 0.369 nan 8.380 nan 0.000 0.434 75 Y N -0.062 120.312 120.300 0.123 0.000 2.444 75 Y HA 0.264 4.814 4.550 0.001 0.000 0.252 75 Y C 0.825 176.802 175.900 0.127 0.000 1.091 75 Y CA -0.368 57.805 58.100 0.122 0.000 1.276 75 Y CB 0.228 38.714 38.460 0.043 0.000 1.170 75 Y HN -0.199 nan 8.280 nan 0.000 0.517 76 K N 0.594 121.099 120.400 0.175 0.000 2.382 76 K HA 0.263 4.585 4.320 0.002 0.000 0.275 76 K C 1.290 177.937 176.600 0.078 0.000 1.009 76 K CA 1.053 57.390 56.287 0.084 0.000 0.970 76 K CB 0.197 32.716 32.500 0.031 0.000 0.934 76 K HN 0.459 nan 8.250 nan 0.000 0.479 77 G N 2.664 111.489 108.800 0.041 0.000 2.196 77 G HA2 -0.259 3.702 3.960 0.002 0.000 0.268 77 G HA3 -0.259 3.702 3.960 0.002 0.000 0.268 77 G C -0.208 174.753 174.900 0.102 0.000 0.975 77 G CA 0.540 45.669 45.100 0.047 0.000 0.648 77 G HN 0.552 nan 8.290 nan 0.000 0.538 78 K N 0.240 120.747 120.400 0.178 0.000 2.095 78 K HA 0.399 4.720 4.320 0.002 0.000 0.252 78 K C 0.317 177.075 176.600 0.264 0.000 0.977 78 K CA -0.858 55.572 56.287 0.237 0.000 0.900 78 K CB 1.183 33.909 32.500 0.376 0.000 1.060 78 K HN 0.152 nan 8.250 nan 0.000 0.449 79 K N 2.179 122.720 120.400 0.236 0.000 2.363 79 K HA 0.109 4.430 4.320 0.002 0.000 0.289 79 K C -0.202 176.543 176.600 0.243 0.000 1.063 79 K CA -0.099 56.314 56.287 0.211 0.000 0.967 79 K CB 0.110 32.703 32.500 0.155 0.000 0.987 79 K HN 0.452 nan 8.250 nan 0.000 0.473 80 V N 0.226 120.247 119.914 0.179 0.000 3.102 80 V HA 0.508 4.630 4.120 0.002 0.000 0.312 80 V C -0.803 175.282 176.094 -0.016 0.000 1.135 80 V CA -1.176 61.176 62.300 0.087 0.000 1.022 80 V CB 2.102 33.938 31.823 0.022 0.000 1.056 80 V HN 0.513 nan 8.190 nan 0.000 0.436 81 D N 1.276 121.640 120.400 -0.060 0.000 2.268 81 D HA 0.698 5.339 4.640 0.002 0.000 0.249 81 D C -0.609 175.566 176.300 -0.208 0.000 1.008 81 D CA -0.049 53.894 54.000 -0.096 0.000 0.939 81 D CB 2.455 43.240 40.800 -0.025 0.000 1.170 81 D HN 0.616 nan 8.370 nan 0.000 0.468 82 I N 0.880 121.319 120.570 -0.219 0.000 2.465 82 I HA 0.375 4.546 4.170 0.002 0.000 0.291 82 I C -1.141 174.913 176.117 -0.105 0.000 1.014 82 I CA -0.856 60.275 61.300 -0.282 0.000 1.093 82 I CB 1.634 39.363 38.000 -0.453 0.000 1.267 82 I HN 0.121 nan 8.210 nan 0.000 0.431 83 F N 5.082 124.888 119.950 -0.239 0.000 2.617 83 F HA 0.793 5.322 4.527 0.003 0.000 0.325 83 F C -0.204 175.448 175.800 -0.246 0.000 1.179 83 F CA -0.284 57.589 58.000 -0.212 0.000 0.965 83 F CB 1.668 40.576 39.000 -0.153 0.000 1.232 83 F HN 0.477 nan 8.300 nan 0.000 0.461 84 G N 2.938 111.567 108.800 -0.285 0.000 2.600 84 G HA2 0.504 4.465 3.960 0.002 0.000 0.293 84 G HA3 0.504 4.465 3.960 0.002 0.000 0.293 84 G C -2.233 172.456 174.900 -0.351 0.000 1.408 84 G CA -0.768 44.208 45.100 -0.207 0.000 0.782 84 G HN 0.399 nan 8.290 nan 0.000 0.482 85 V N 2.835 122.637 119.914 -0.188 0.000 2.368 85 V HA 0.416 4.537 4.120 0.002 0.000 0.266 85 V C -1.718 174.296 176.094 -0.133 0.000 1.045 85 V CA -1.121 61.092 62.300 -0.145 0.000 0.899 85 V CB 1.004 32.854 31.823 0.045 0.000 1.006 85 V HN 0.599 nan 8.190 nan 0.000 0.470 86 P HA 0.408 nan 4.420 nan 0.000 0.276 86 P C -1.431 175.584 177.300 -0.474 0.000 1.244 86 P CA -0.176 62.602 63.100 -0.536 0.000 0.801 86 P CB 1.108 32.262 31.700 -0.911 0.000 1.006 87 Y N -1.646 118.151 120.300 -0.838 0.000 2.638 87 Y HA 0.661 5.212 4.550 0.002 0.000 0.339 87 Y C -0.251 174.957 175.900 -1.154 0.000 1.084 87 Y CA -0.940 56.713 58.100 -0.745 0.000 1.068 87 Y CB 0.509 38.861 38.460 -0.180 0.000 1.294 87 Y HN 0.179 nan 8.280 nan 0.000 0.480 88 F N -1.274 118.743 119.950 0.112 0.000 2.334 88 F HA 0.226 4.754 4.527 0.002 0.000 0.269 88 F C 0.039 175.953 175.800 0.190 0.000 0.879 88 F CA -0.378 57.624 58.000 0.004 0.000 1.102 88 F CB -0.306 38.709 39.000 0.025 0.000 1.032 88 F HN 0.480 nan 8.300 nan 0.000 0.782 89 Y N 3.741 124.254 120.300 0.354 0.000 2.526 89 Y HA 0.298 4.850 4.550 0.002 0.000 0.330 89 Y C 1.281 177.356 175.900 0.292 0.000 1.156 89 Y CA 0.461 58.716 58.100 0.258 0.000 1.419 89 Y CB 0.271 38.871 38.460 0.234 0.000 1.250 89 Y HN 0.480 nan 8.280 nan 0.000 0.540 90 T N 0.540 114.966 114.554 -0.213 0.000 6.412 90 T HA -0.297 4.054 4.350 0.002 0.000 0.279 90 T C 0.160 174.937 174.700 0.129 0.000 2.177 90 T CA 0.549 62.568 62.100 -0.134 0.000 3.599 90 T CB -2.579 66.195 68.868 -0.157 0.000 1.259 90 T HN 1.065 nan 8.240 nan 0.000 1.146 91 c N 3.025 121.698 118.600 0.122 0.000 2.585 91 c HA 0.674 5.245 4.570 0.002 0.000 0.406 91 c C 0.442 174.527 174.090 -0.008 0.000 1.312 91 c CA -0.880 55.418 56.329 -0.053 0.000 1.924 91 c CB -0.952 41.358 42.510 -0.334 0.000 2.578 91 c HN 0.561 nan 8.230 nan 0.000 0.580 92 I N 7.902 128.477 120.570 0.008 0.000 2.410 92 I HA 0.451 4.622 4.170 0.002 0.000 0.286 92 I C -0.040 176.039 176.117 -0.065 0.000 1.009 92 I CA -0.349 61.003 61.300 0.087 0.000 1.111 92 I CB 1.242 39.338 38.000 0.160 0.000 1.262 92 I HN 0.758 nan 8.210 nan 0.000 0.443 93 I N 8.518 129.018 120.570 -0.116 0.000 2.649 93 I HA 0.385 4.556 4.170 0.002 0.000 0.275 93 I C -2.674 173.272 176.117 -0.286 0.000 1.180 93 I CA -1.535 59.632 61.300 -0.220 0.000 1.049 93 I CB 1.975 39.901 38.000 -0.124 0.000 1.234 93 I HN 0.222 nan 8.210 nan 0.000 0.506 94 P HA 0.128 nan 4.420 nan 0.000 0.268 94 P C -0.847 176.290 177.300 -0.272 0.000 1.205 94 P CA 0.046 62.847 63.100 -0.498 0.000 0.771 94 P CB 0.562 31.842 31.700 -0.700 0.000 0.858 95 K N 0.873 121.160 120.400 -0.189 0.000 2.180 95 K HA 0.202 4.523 4.320 0.002 0.000 0.251 95 K C 0.234 176.774 176.600 -0.100 0.000 1.014 95 K CA -0.219 56.004 56.287 -0.108 0.000 0.913 95 K CB 0.264 32.722 32.500 -0.069 0.000 1.008 95 K HN 0.441 nan 8.250 nan 0.000 0.490 96 S N 2.358 118.018 115.700 -0.066 0.000 2.700 96 S HA 0.007 4.478 4.470 0.002 0.000 0.321 96 S C 0.150 174.723 174.600 -0.046 0.000 1.161 96 S CA -0.766 57.403 58.200 -0.052 0.000 1.078 96 S CB -0.106 63.071 63.200 -0.038 0.000 1.302 96 S HN 0.506 nan 8.310 nan 0.000 0.540 104 F N -0.386 119.539 119.950 -0.043 0.000 2.072 104 F HA 0.504 5.032 4.527 0.002 0.000 0.284 104 F C 1.153 176.921 175.800 -0.053 0.000 0.941 104 F CA -0.293 57.666 58.000 -0.069 0.000 1.151 104 F CB 0.238 39.216 39.000 -0.036 0.000 1.308 104 F HN 0.180 nan 8.300 nan 0.000 0.677 105 G N 0.711 109.662 108.800 0.252 0.000 2.606 105 G HA2 0.440 4.402 3.960 0.002 0.000 0.252 105 G HA3 0.440 4.402 3.960 0.002 0.000 0.252 105 G C -0.078 174.917 174.900 0.159 0.000 1.206 105 G CA 0.539 45.730 45.100 0.153 0.000 0.861 105 G HN 0.701 nan 8.290 nan 0.000 0.561 106 G N -1.975 106.907 108.800 0.136 0.000 2.399 106 G HA2 0.378 4.339 3.960 0.002 0.000 0.256 106 G HA3 0.378 4.339 3.960 0.002 0.000 0.256 106 G C -1.247 173.541 174.900 -0.187 0.000 1.236 106 G CA 0.261 45.440 45.100 0.132 0.000 0.914 106 G HN 1.373 nan 8.290 nan 0.000 0.482 107 C N 0.457 119.545 119.300 -0.354 0.000 2.345 107 C HA 0.847 5.308 4.460 0.002 0.000 0.323 107 C C 0.356 174.969 174.990 -0.629 0.000 1.276 107 C CA -0.358 58.252 59.018 -0.680 0.000 1.543 107 C CB -0.788 26.615 27.740 -0.562 0.000 2.211 107 C HN 0.846 nan 8.230 nan 0.000 0.493 108 c N 6.730 124.761 118.600 -0.948 0.000 2.848 108 c HA 0.923 5.494 4.570 0.002 0.000 0.317 108 c C -0.168 173.432 174.090 -0.816 0.000 1.260 108 c CA -0.451 55.349 56.329 -0.881 0.000 1.656 108 c CB 1.459 43.242 42.510 -1.212 0.000 2.174 108 c HN 1.057 nan 8.230 nan 0.000 0.479 109 M N 0.344 119.697 119.600 -0.411 0.000 2.880 109 M HA 0.619 5.100 4.480 0.002 0.000 0.269 109 M C -2.245 174.001 176.300 -0.089 0.000 1.248 109 M CA -0.692 54.564 55.300 -0.075 0.000 0.821 109 M CB 1.587 34.098 32.600 -0.148 0.000 1.650 109 M HN 0.574 nan 8.290 nan 0.000 0.479 110 Y N 0.463 120.852 120.300 0.147 0.000 2.409 110 Y HA 0.684 5.235 4.550 0.002 0.000 0.339 110 Y C 1.074 177.020 175.900 0.076 0.000 1.033 110 Y CA 0.934 59.115 58.100 0.134 0.000 1.094 110 Y CB 1.878 40.444 38.460 0.177 0.000 1.210 110 Y HN 1.121 nan 8.280 nan 0.000 0.456 111 G N 1.593 110.489 108.800 0.160 0.000 2.574 111 G HA2 0.018 3.979 3.960 0.002 0.000 0.286 111 G HA3 0.018 3.979 3.960 0.002 0.000 0.286 111 G C 0.937 175.796 174.900 -0.069 0.000 1.212 111 G CA 0.356 45.493 45.100 0.062 0.000 0.979 111 G HN 1.912 nan 8.290 nan 0.000 0.557 112 G N -2.102 106.639 108.800 -0.098 0.000 2.175 112 G HA2 -0.076 3.885 3.960 0.002 0.000 0.244 112 G HA3 -0.076 3.885 3.960 0.002 0.000 0.244 112 G C 0.340 175.101 174.900 -0.231 0.000 0.982 112 G CA 1.003 46.019 45.100 -0.140 0.000 0.641 112 G HN 1.435 nan 8.290 nan 0.000 0.527 113 L N 1.596 122.594 121.223 -0.374 0.000 2.317 113 L HA 0.768 5.109 4.340 0.002 0.000 0.281 113 L C 0.505 177.037 176.870 -0.562 0.000 1.024 113 L CA -0.243 54.241 54.840 -0.594 0.000 0.810 113 L CB 2.069 43.496 42.059 -1.053 0.000 1.240 113 L HN 0.347 nan 8.230 nan 0.000 0.427 114 T N -1.735 112.587 114.554 -0.388 0.000 2.903 114 T HA 0.567 4.918 4.350 0.002 0.000 0.299 114 T C -0.512 174.085 174.700 -0.170 0.000 1.093 114 T CA -0.751 61.208 62.100 -0.234 0.000 1.002 114 T CB 1.265 70.088 68.868 -0.074 0.000 1.127 114 T HN 0.064 nan 8.240 nan 0.000 0.488 115 F N 2.308 122.372 119.950 0.191 0.000 2.529 115 F HA 0.254 4.782 4.527 0.002 0.000 0.365 115 F C 1.552 177.405 175.800 0.087 0.000 1.102 115 F CA -0.647 57.446 58.000 0.154 0.000 1.271 115 F CB 0.364 39.441 39.000 0.127 0.000 1.120 115 F HN 0.645 nan 8.300 nan 0.000 0.579 116 N N 1.531 120.379 118.700 0.247 0.000 2.492 116 N HA 0.044 4.785 4.740 0.002 0.000 0.262 116 N C -0.890 174.706 175.510 0.143 0.000 1.202 116 N CA 0.216 53.356 53.050 0.151 0.000 0.926 116 N CB 0.652 39.212 38.487 0.122 0.000 1.078 116 N HN 0.609 nan 8.380 nan 0.000 0.454 117 S N 1.645 117.407 115.700 0.103 0.000 2.677 117 S HA 0.164 4.635 4.470 0.002 0.000 0.283 117 S C 0.763 175.399 174.600 0.060 0.000 1.159 117 S CA -0.661 57.589 58.200 0.082 0.000 1.001 117 S CB 0.874 64.125 63.200 0.085 0.000 1.032 117 S HN 0.617 nan 8.310 nan 0.000 0.487 118 S N 2.613 118.343 115.700 0.049 0.000 2.555 118 S HA 0.074 4.545 4.470 0.002 0.000 0.230 118 S C 0.478 175.098 174.600 0.034 0.000 0.978 118 S CA 0.409 58.633 58.200 0.040 0.000 0.934 118 S CB -0.256 62.965 63.200 0.035 0.000 0.766 118 S HN 0.677 nan 8.310 nan 0.000 0.533 119 E N 2.173 122.395 120.200 0.035 0.000 2.373 119 E HA 0.380 4.731 4.350 0.002 0.000 0.233 119 E C -0.731 175.890 176.600 0.034 0.000 1.035 119 E CA -0.277 56.141 56.400 0.030 0.000 0.930 119 E CB -0.945 28.771 29.700 0.026 0.000 1.278 119 E HN 0.494 nan 8.360 nan 0.000 0.452 120 N N 3.203 121.923 118.700 0.033 0.000 3.161 120 N HA 0.018 4.759 4.740 0.002 0.000 0.174 120 N C -0.343 175.186 175.510 0.031 0.000 1.308 120 N CA 0.278 53.349 53.050 0.035 0.000 1.294 120 N CB 0.329 38.843 38.487 0.044 0.000 1.642 120 N HN 0.204 nan 8.380 nan 0.000 0.624 121 E N -0.197 120.019 120.200 0.026 0.000 2.467 121 E HA 0.230 4.581 4.350 0.002 0.000 0.213 121 E C -0.428 176.186 176.600 0.023 0.000 0.823 121 E CA 0.110 56.525 56.400 0.026 0.000 1.233 121 E CB 0.756 30.471 29.700 0.026 0.000 1.233 121 E HN 0.215 nan 8.360 nan 0.000 0.585 122 R N 2.022 122.534 120.500 0.020 0.000 2.401 122 R HA 0.125 4.466 4.340 0.002 0.000 0.299 122 R C -0.762 175.548 176.300 0.017 0.000 1.064 122 R CA -0.128 55.983 56.100 0.017 0.000 1.000 122 R CB 0.338 30.646 30.300 0.013 0.000 0.973 122 R HN -0.019 nan 8.270 nan 0.000 0.438 123 D N 3.280 123.691 120.400 0.018 0.000 2.455 123 D HA 0.009 4.650 4.640 0.002 0.000 0.241 123 D C 0.049 176.354 176.300 0.007 0.000 1.138 123 D CA 0.475 54.485 54.000 0.016 0.000 0.877 123 D CB 0.675 41.488 40.800 0.022 0.000 1.187 123 D HN 0.147 nan 8.370 nan 0.000 0.451 124 K N 1.658 122.058 120.400 0.001 0.000 2.095 124 K HA 0.524 4.846 4.320 0.002 0.000 0.252 124 K C -0.382 176.208 176.600 -0.016 0.000 0.977 124 K CA -0.960 55.323 56.287 -0.008 0.000 0.900 124 K CB 1.048 33.542 32.500 -0.010 0.000 1.060 124 K HN 0.153 nan 8.250 nan 0.000 0.449 125 L N 1.625 122.831 121.223 -0.028 0.000 2.334 125 L HA 0.540 4.881 4.340 0.002 0.000 0.276 125 L C -0.204 176.624 176.870 -0.070 0.000 1.014 125 L CA -0.412 54.400 54.840 -0.047 0.000 0.815 125 L CB 1.138 43.168 42.059 -0.047 0.000 1.268 125 L HN 0.515 nan 8.230 nan 0.000 0.428 126 I N 0.833 121.341 120.570 -0.104 0.000 2.545 126 I HA 0.396 4.567 4.170 0.002 0.000 0.292 126 I C -0.313 175.668 176.117 -0.227 0.000 1.040 126 I CA -0.435 60.782 61.300 -0.138 0.000 1.068 126 I CB 2.320 40.251 38.000 -0.116 0.000 1.251 126 I HN 0.441 nan 8.210 nan 0.000 0.424 127 T N 5.089 119.496 114.554 -0.245 0.000 2.744 127 T HA 0.361 4.713 4.350 0.002 0.000 0.291 127 T C -0.120 174.317 174.700 -0.438 0.000 0.957 127 T CA -0.387 61.510 62.100 -0.338 0.000 1.002 127 T CB 1.046 69.768 68.868 -0.243 0.000 0.919 127 T HN 0.175 nan 8.240 nan 0.000 0.468 128 V N 5.249 124.729 119.914 -0.723 0.000 2.432 128 V HA 0.238 4.359 4.120 0.002 0.000 0.275 128 V C 0.223 175.962 176.094 -0.592 0.000 1.043 128 V CA -0.656 61.190 62.300 -0.758 0.000 0.925 128 V CB 1.025 32.084 31.823 -1.274 0.000 0.985 128 V HN 0.823 nan 8.190 nan 0.000 0.466 129 Q N 3.552 123.094 119.800 -0.430 0.000 2.303 129 Q HA 0.596 4.937 4.340 0.002 0.000 0.257 129 Q C -0.952 174.813 176.000 -0.392 0.000 0.941 129 Q CA -0.393 55.199 55.803 -0.352 0.000 0.931 129 Q CB 2.061 30.618 28.738 -0.302 0.000 1.215 129 Q HN 0.619 nan 8.270 nan 0.000 0.437 130 V N 2.313 122.053 119.914 -0.290 0.000 2.495 130 V HA 0.532 4.653 4.120 0.002 0.000 0.298 130 V C -0.209 175.701 176.094 -0.306 0.000 1.031 130 V CA -0.641 61.479 62.300 -0.300 0.000 0.871 130 V CB 1.969 33.737 31.823 -0.092 0.000 0.988 130 V HN 0.758 nan 8.190 nan 0.000 0.432 131 T N 5.812 120.107 114.554 -0.432 0.000 2.848 131 T HA 0.680 5.031 4.350 0.002 0.000 0.285 131 T C -0.492 174.098 174.700 -0.184 0.000 0.995 131 T CA -0.228 61.704 62.100 -0.280 0.000 0.970 131 T CB 1.247 69.916 68.868 -0.331 0.000 0.976 131 T HN 0.413 nan 8.240 nan 0.000 0.441 132 I N 2.162 122.694 120.570 -0.062 0.000 2.474 132 I HA 0.302 4.473 4.170 0.002 0.000 0.294 132 I C -0.112 176.035 176.117 0.051 0.000 1.005 132 I CA -0.772 60.530 61.300 0.005 0.000 1.113 132 I CB 1.582 39.639 38.000 0.096 0.000 1.289 132 I HN 0.607 nan 8.210 nan 0.000 0.436 133 D N 3.986 124.429 120.400 0.072 0.000 2.860 133 D HA -0.262 4.380 4.640 0.002 0.000 0.229 133 D C 0.325 176.661 176.300 0.060 0.000 1.169 133 D CA 1.330 55.373 54.000 0.072 0.000 0.737 133 D CB -1.241 39.604 40.800 0.075 0.000 1.080 133 D HN 0.915 nan 8.370 nan 0.000 0.424 134 N N -2.091 116.653 118.700 0.073 0.000 2.753 134 N HA -0.316 4.425 4.740 0.002 0.000 0.251 134 N C 1.152 176.691 175.510 0.047 0.000 1.097 134 N CA 1.478 54.574 53.050 0.076 0.000 0.786 134 N CB -0.665 37.858 38.487 0.060 0.000 1.137 134 N HN 0.722 nan 8.380 nan 0.000 0.566 135 R N -1.817 118.704 120.500 0.036 0.000 2.551 135 R HA 0.288 4.629 4.340 0.002 0.000 0.316 135 R C -0.154 176.157 176.300 0.019 0.000 0.934 135 R CA -0.208 55.908 56.100 0.026 0.000 1.117 135 R CB 0.578 30.895 30.300 0.029 0.000 1.626 135 R HN 0.115 nan 8.270 nan 0.000 0.513 136 Q N 0.729 120.537 119.800 0.014 0.000 2.377 136 Q HA 0.533 4.874 4.340 0.002 0.000 0.279 136 Q C -1.722 174.271 176.000 -0.011 0.000 1.049 136 Q CA -0.365 55.444 55.803 0.010 0.000 0.825 136 Q CB 2.938 31.692 28.738 0.027 0.000 1.401 136 Q HN 0.226 nan 8.270 nan 0.000 0.404 137 S N 2.360 118.049 115.700 -0.017 0.000 2.599 137 S HA 0.898 5.369 4.470 0.002 0.000 0.287 137 S C -1.340 173.249 174.600 -0.019 0.000 1.105 137 S CA -0.765 57.407 58.200 -0.045 0.000 0.899 137 S CB 1.241 64.403 63.200 -0.064 0.000 1.100 137 S HN 0.591 nan 8.310 nan 0.000 0.482 138 L N -1.041 120.166 121.223 -0.025 0.000 2.630 138 L HA 1.049 5.391 4.340 0.002 0.000 0.258 138 L C -0.536 176.312 176.870 -0.035 0.000 1.072 138 L CA -0.743 54.098 54.840 0.001 0.000 0.885 138 L CB 1.120 43.223 42.059 0.073 0.000 1.502 138 L HN 0.832 nan 8.230 nan 0.000 0.406 139 G N 0.035 108.809 108.800 -0.045 0.000 2.660 139 G HA2 0.794 4.755 3.960 0.002 0.000 0.294 139 G HA3 0.794 4.755 3.960 0.002 0.000 0.294 139 G C -1.701 173.130 174.900 -0.114 0.000 1.369 139 G CA -0.498 44.522 45.100 -0.133 0.000 0.912 139 G HN 0.919 nan 8.290 nan 0.000 0.479 140 F N -1.095 118.560 119.950 -0.492 0.000 2.715 140 F HA 0.887 5.416 4.527 0.003 0.000 0.318 140 F C -0.226 175.291 175.800 -0.472 0.000 1.141 140 F CA -1.167 56.453 58.000 -0.635 0.000 0.950 140 F CB 1.593 39.726 39.000 -1.445 0.000 1.374 140 F HN 0.689 nan 8.300 nan 0.000 0.477 141 T N 0.168 114.519 114.554 -0.339 0.000 2.887 141 T HA 0.812 5.163 4.350 0.002 0.000 0.288 141 T C -0.648 173.938 174.700 -0.191 0.000 1.021 141 T CA -0.618 61.282 62.100 -0.333 0.000 1.000 141 T CB 1.580 70.343 68.868 -0.174 0.000 1.034 141 T HN 1.104 nan 8.240 nan 0.000 0.467 142 I N -0.046 120.408 120.570 -0.193 0.000 2.910 142 I HA 0.878 5.049 4.170 0.002 0.000 0.310 142 I C -0.356 175.746 176.117 -0.025 0.000 1.043 142 I CA -1.045 60.236 61.300 -0.031 0.000 1.053 142 I CB 2.538 40.538 38.000 0.001 0.000 1.242 142 I HN 0.896 nan 8.210 nan 0.000 0.452 143 T N -0.053 114.516 114.554 0.025 0.000 2.907 143 T HA 0.687 5.038 4.350 0.002 0.000 0.292 143 T C -0.460 174.245 174.700 0.007 0.000 1.043 143 T CA -0.676 61.431 62.100 0.012 0.000 1.003 143 T CB 1.855 70.742 68.868 0.031 0.000 1.084 143 T HN 0.933 nan 8.240 nan 0.000 0.483 144 T N 0.662 115.209 114.554 -0.011 0.000 2.916 144 T HA 0.374 4.725 4.350 0.002 0.000 0.305 144 T C 0.492 175.189 174.700 -0.005 0.000 1.119 144 T CA -0.610 61.475 62.100 -0.025 0.000 1.008 144 T CB 1.367 70.185 68.868 -0.083 0.000 1.129 144 T HN 0.777 nan 8.240 nan 0.000 0.480 145 N N 3.043 121.748 118.700 0.008 0.000 2.461 145 N HA 0.034 4.775 4.740 0.002 0.000 0.188 145 N C -0.139 175.379 175.510 0.013 0.000 1.134 145 N CA 0.145 53.205 53.050 0.016 0.000 0.878 145 N CB -0.159 38.346 38.487 0.030 0.000 0.972 145 N HN 0.528 nan 8.380 nan 0.000 0.456 146 K N 0.533 120.933 120.400 0.000 0.000 2.258 146 K HA 0.193 4.514 4.320 0.002 0.000 0.284 146 K C 0.168 176.775 176.600 0.012 0.000 1.051 146 K CA -0.367 55.925 56.287 0.007 0.000 0.923 146 K CB 0.895 33.390 32.500 -0.009 0.000 1.046 146 K HN 0.086 nan 8.250 nan 0.000 0.474 147 N N 1.511 120.226 118.700 0.026 0.000 2.120 147 N HA -0.093 4.648 4.740 0.002 0.000 0.188 147 N C -0.081 175.448 175.510 0.032 0.000 1.024 147 N CA 1.057 54.124 53.050 0.028 0.000 0.852 147 N CB 0.131 38.638 38.487 0.034 0.000 1.003 147 N HN 0.330 nan 8.380 nan 0.000 0.424 148 M N 1.218 120.845 119.600 0.044 0.000 2.101 148 M HA 0.341 4.822 4.480 0.002 0.000 0.340 148 M C -0.839 175.475 176.300 0.023 0.000 1.057 148 M CA -0.701 54.629 55.300 0.049 0.000 0.984 148 M CB 1.242 33.893 32.600 0.086 0.000 1.560 148 M HN -0.194 nan 8.290 nan 0.000 0.435 149 V N 4.062 123.979 119.914 0.005 0.000 2.769 149 V HA 0.666 4.787 4.120 0.002 0.000 0.312 149 V C 0.076 176.147 176.094 -0.039 0.000 1.061 149 V CA -0.492 61.787 62.300 -0.035 0.000 0.931 149 V CB 2.392 34.184 31.823 -0.052 0.000 1.010 149 V HN 0.995 nan 8.190 nan 0.000 0.433 150 T N 4.229 118.740 114.554 -0.071 0.000 2.926 150 T HA 0.185 4.536 4.350 0.002 0.000 0.307 150 T C 1.369 176.035 174.700 -0.057 0.000 1.059 150 T CA -0.388 61.674 62.100 -0.062 0.000 1.122 150 T CB 0.614 69.434 68.868 -0.080 0.000 0.972 150 T HN 0.473 nan 8.240 nan 0.000 0.545 151 I N 1.244 121.788 120.570 -0.043 0.000 2.264 151 I HA -0.187 3.984 4.170 0.002 0.000 0.248 151 I C 2.698 178.835 176.117 0.033 0.000 1.111 151 I CA 1.605 62.848 61.300 -0.095 0.000 1.382 151 I CB -1.178 36.746 38.000 -0.127 0.000 1.060 151 I HN 0.911 nan 8.210 nan 0.000 0.418 152 Q N 1.008 120.802 119.800 -0.010 0.000 2.045 152 Q HA -0.299 4.042 4.340 0.002 0.000 0.206 152 Q C 2.178 178.156 176.000 -0.036 0.000 0.991 152 Q CA 2.501 58.142 55.803 -0.269 0.000 0.851 152 Q CB -0.173 28.214 28.738 -0.584 0.000 0.911 152 Q HN 0.524 nan 8.270 nan 0.000 0.418 153 E N -0.140 120.002 120.200 -0.096 0.000 2.097 153 E HA -0.236 4.116 4.350 0.002 0.000 0.196 153 E C 2.017 178.553 176.600 -0.107 0.000 1.000 153 E CA 1.599 57.781 56.400 -0.363 0.000 0.804 153 E CB -0.200 29.054 29.700 -0.743 0.000 0.740 153 E HN 0.485 nan 8.360 nan 0.000 0.454 154 L N 0.433 121.680 121.223 0.041 0.000 2.056 154 L HA -0.144 4.197 4.340 0.002 0.000 0.207 154 L C 2.508 179.588 176.870 0.351 0.000 1.078 154 L CA 1.289 56.243 54.840 0.191 0.000 0.749 154 L CB -0.505 41.735 42.059 0.302 0.000 0.901 154 L HN 0.220 nan 8.230 nan 0.000 0.433 155 D N -0.418 120.271 120.400 0.483 0.000 2.097 155 D HA -0.260 4.382 4.640 0.002 0.000 0.197 155 D C 2.079 178.671 176.300 0.486 0.000 0.984 155 D CA 1.261 55.622 54.000 0.602 0.000 0.826 155 D CB -0.107 41.173 40.800 0.800 0.000 0.973 155 D HN 0.287 nan 8.370 nan 0.000 0.460 156 Y N 1.297 121.866 120.300 0.448 0.000 2.128 156 Y HA -0.163 4.387 4.550 0.001 0.000 0.284 156 Y C 2.148 178.348 175.900 0.500 0.000 1.154 156 Y CA 1.968 60.421 58.100 0.588 0.000 1.149 156 Y CB -0.075 38.727 38.460 0.570 0.000 0.976 156 Y HN -0.123 nan 8.280 nan 0.000 0.505 157 K N -0.158 120.501 120.400 0.431 0.000 2.097 157 K HA -0.140 4.181 4.320 0.002 0.000 0.206 157 K C 2.316 179.118 176.600 0.337 0.000 1.049 157 K CA 1.077 57.574 56.287 0.349 0.000 0.933 157 K CB -0.330 32.344 32.500 0.289 0.000 0.717 157 K HN 0.442 nan 8.250 nan 0.000 0.442 158 A N 1.414 124.423 122.820 0.315 0.000 1.872 158 A HA -0.114 4.208 4.320 0.002 0.000 0.214 158 A C 2.000 179.763 177.584 0.298 0.000 1.187 158 A CA 1.052 53.323 52.037 0.391 0.000 0.614 158 A CB -0.258 18.884 19.000 0.237 0.000 0.826 158 A HN 0.166 nan 8.150 nan 0.000 0.442 159 R N -1.595 118.982 120.500 0.128 0.000 2.115 159 R HA -0.112 4.229 4.340 0.002 0.000 0.226 159 R C 2.165 178.492 176.300 0.046 0.000 1.100 159 R CA 1.434 57.516 56.100 -0.029 0.000 0.980 159 R CB -0.509 29.562 30.300 -0.382 0.000 0.875 159 R HN 0.808 nan 8.270 nan 0.000 0.445 160 H N -0.324 118.721 119.070 -0.042 0.000 2.353 160 H HA -0.200 4.357 4.556 0.002 0.000 0.300 160 H C 1.863 177.206 175.328 0.026 0.000 1.090 160 H CA 2.039 58.053 56.048 -0.055 0.000 1.327 160 H CB -0.249 29.363 29.762 -0.250 0.000 1.383 160 H HN 0.310 nan 8.280 nan 0.000 0.508 161 W N 0.643 121.873 121.300 -0.116 0.000 2.379 161 W HA -0.122 4.540 4.660 0.003 0.000 0.307 161 W C 1.808 178.083 176.519 -0.408 0.000 1.200 161 W CA 1.595 58.761 57.345 -0.298 0.000 1.297 161 W CB -0.294 28.937 29.460 -0.381 0.000 1.140 161 W HN 0.211 nan 8.180 nan 0.000 0.507 162 L N -0.109 121.089 121.223 -0.042 0.000 2.131 162 L HA -0.212 4.129 4.340 0.002 0.000 0.210 162 L C 2.361 179.092 176.870 -0.232 0.000 1.092 162 L CA 1.623 56.376 54.840 -0.145 0.000 0.759 162 L CB -1.132 40.903 42.059 -0.040 0.000 0.903 162 L HN -0.056 nan 8.230 nan 0.000 0.435 163 T N -0.786 113.649 114.554 -0.198 0.000 2.812 163 T HA -0.194 4.157 4.350 0.002 0.000 0.264 163 T C 1.949 176.521 174.700 -0.213 0.000 1.042 163 T CA 1.227 63.248 62.100 -0.131 0.000 1.140 163 T CB -0.015 68.882 68.868 0.047 0.000 0.870 163 T HN 0.244 nan 8.240 nan 0.000 0.445 164 K N 0.502 120.683 120.400 -0.365 0.000 2.103 164 K HA -0.066 4.255 4.320 0.002 0.000 0.204 164 K C 1.889 178.226 176.600 -0.438 0.000 1.052 164 K CA 1.062 57.115 56.287 -0.389 0.000 0.945 164 K CB 0.204 32.392 32.500 -0.520 0.000 0.722 164 K HN 0.182 nan 8.250 nan 0.000 0.443 165 E N -0.268 119.533 120.200 -0.666 0.000 2.372 165 E HA 0.036 4.387 4.350 0.002 0.000 0.201 165 E C 0.561 176.850 176.600 -0.518 0.000 0.938 165 E CA 0.419 56.361 56.400 -0.763 0.000 0.944 165 E CB 0.777 29.544 29.700 -1.556 0.000 0.937 165 E HN 0.121 nan 8.360 nan 0.000 0.495 166 K N 0.689 120.859 120.400 -0.383 0.000 2.706 166 K HA 0.228 4.549 4.320 0.002 0.000 0.203 166 K C -0.322 176.250 176.600 -0.047 0.000 1.102 166 K CA -0.210 55.986 56.287 -0.151 0.000 1.058 166 K CB 1.244 33.744 32.500 0.001 0.000 0.779 166 K HN -0.031 nan 8.250 nan 0.000 0.483 167 K N 0.742 121.084 120.400 -0.097 0.000 3.129 167 K HA -0.200 4.121 4.320 0.002 0.000 0.273 167 K C 1.021 177.639 176.600 0.030 0.000 1.123 167 K CA 0.332 56.583 56.287 -0.060 0.000 0.800 167 K CB -1.472 30.954 32.500 -0.123 0.000 1.238 167 K HN 0.091 nan 8.250 nan 0.000 0.492 168 L N 0.063 121.301 121.223 0.024 0.000 2.012 168 L HA -0.122 4.220 4.340 0.002 0.000 0.210 168 L C 0.402 177.142 176.870 -0.216 0.000 1.073 168 L CA 1.875 56.672 54.840 -0.071 0.000 0.748 168 L CB 0.001 41.801 42.059 -0.431 0.000 0.891 168 L HN 0.229 nan 8.230 nan 0.000 0.431 169 Y N -0.557 119.844 120.300 0.169 0.000 2.442 169 Y HA 0.606 5.157 4.550 0.002 0.000 0.344 169 Y C 0.037 175.999 175.900 0.102 0.000 0.976 169 Y CA -1.369 56.830 58.100 0.165 0.000 1.040 169 Y CB 1.365 39.886 38.460 0.102 0.000 1.228 169 Y HN 0.098 nan 8.280 nan 0.000 0.451 170 E N 1.175 121.521 120.200 0.242 0.000 2.370 170 E HA 0.265 4.617 4.350 0.002 0.000 0.259 170 E C -0.035 176.672 176.600 0.179 0.000 0.947 170 E CA -0.876 55.631 56.400 0.178 0.000 0.809 170 E CB 1.589 31.363 29.700 0.124 0.000 1.300 170 E HN 0.523 nan 8.360 nan 0.000 0.419 171 F N 1.275 121.261 119.950 0.061 0.000 2.095 171 F HA -0.160 4.368 4.527 0.002 0.000 0.298 171 F C 1.305 177.141 175.800 0.060 0.000 1.104 171 F CA 1.880 59.909 58.000 0.049 0.000 1.232 171 F CB 0.307 39.325 39.000 0.030 0.000 0.987 171 F HN 0.374 nan 8.300 nan 0.000 0.475 172 D N -0.061 120.419 120.400 0.134 0.000 2.696 172 D HA 0.359 5.000 4.640 0.002 0.000 0.269 172 D C 0.314 176.652 176.300 0.064 0.000 1.319 172 D CA 0.712 54.731 54.000 0.031 0.000 0.826 172 D CB 0.211 41.110 40.800 0.164 0.000 1.086 172 D HN 0.457 nan 8.370 nan 0.000 0.481 173 G N -0.833 108.018 108.800 0.086 0.000 2.591 173 G HA2 0.373 4.334 3.960 0.002 0.000 0.104 173 G HA3 0.373 4.334 3.960 0.002 0.000 0.104 173 G C -1.232 173.749 174.900 0.135 0.000 1.097 173 G CA 0.098 45.256 45.100 0.097 0.000 1.076 173 G HN 0.291 nan 8.290 nan 0.000 0.485 174 S N -2.014 113.730 115.700 0.074 0.000 2.578 174 S HA 0.625 5.096 4.470 0.002 0.000 0.272 174 S C 0.822 175.362 174.600 -0.100 0.000 1.145 174 S CA 0.767 59.016 58.200 0.082 0.000 0.835 174 S CB 1.000 64.318 63.200 0.196 0.000 1.104 174 S HN 2.135 nan 8.310 nan 0.000 0.458 175 A N 1.465 124.109 122.820 -0.294 0.000 2.119 175 A HA 0.343 4.664 4.320 0.002 0.000 0.217 175 A C 0.228 177.258 177.584 -0.922 0.000 1.153 175 A CA 0.858 52.497 52.037 -0.662 0.000 0.692 175 A CB -0.548 17.877 19.000 -0.958 0.000 0.799 175 A HN 0.565 nan 8.150 nan 0.000 0.458 176 F N -2.302 117.663 119.950 0.026 0.000 2.509 176 F HA 0.555 5.083 4.527 0.002 0.000 0.334 176 F C 1.283 176.997 175.800 -0.143 0.000 1.060 176 F CA -0.528 57.472 58.000 -0.001 0.000 0.997 176 F CB 1.146 40.209 39.000 0.104 0.000 1.271 176 F HN 0.046 nan 8.300 nan 0.000 0.488 177 E N 0.209 120.450 120.200 0.069 0.000 2.399 177 E HA 0.168 4.519 4.350 0.002 0.000 0.205 177 E C -0.451 176.009 176.600 -0.233 0.000 0.906 177 E CA 0.462 56.803 56.400 -0.098 0.000 0.998 177 E CB 0.510 30.190 29.700 -0.034 0.000 1.002 177 E HN 0.567 nan 8.360 nan 0.000 0.501 178 S N -2.210 113.458 115.700 -0.053 0.000 2.615 178 S HA 0.837 5.308 4.470 0.002 0.000 0.268 178 S C -0.079 174.735 174.600 0.357 0.000 1.146 178 S CA -0.586 57.685 58.200 0.118 0.000 0.818 178 S CB 1.336 64.599 63.200 0.105 0.000 1.111 178 S HN 0.503 nan 8.310 nan 0.000 0.465 179 G N -0.202 108.877 108.800 0.465 0.000 2.325 179 G HA2 0.574 4.535 3.960 0.002 0.000 0.297 179 G HA3 0.574 4.535 3.960 0.002 0.000 0.297 179 G C -1.953 173.156 174.900 0.348 0.000 1.448 179 G CA -0.149 45.127 45.100 0.294 0.000 0.838 179 G HN 2.021 nan 8.290 nan 0.000 0.579 180 Y N -1.457 118.905 120.300 0.102 0.000 2.581 180 Y HA 0.808 5.359 4.550 0.002 0.000 0.337 180 Y C -1.172 174.797 175.900 0.114 0.000 1.108 180 Y CA -1.650 56.537 58.100 0.144 0.000 1.033 180 Y CB 1.549 40.061 38.460 0.088 0.000 1.318 180 Y HN 0.763 nan 8.280 nan 0.000 0.459 181 I N 3.195 123.925 120.570 0.268 0.000 2.377 181 I HA 0.505 4.676 4.170 0.002 0.000 0.293 181 I C -1.110 175.075 176.117 0.113 0.000 0.987 181 I CA -0.843 60.475 61.300 0.030 0.000 1.185 181 I CB 1.206 39.204 38.000 -0.002 0.000 1.341 181 I HN 0.820 nan 8.210 nan 0.000 0.455 182 K N 7.315 127.665 120.400 -0.084 0.000 2.376 182 K HA 0.469 4.790 4.320 0.002 0.000 0.257 182 K C -1.872 174.503 176.600 -0.377 0.000 0.939 182 K CA -0.498 55.787 56.287 -0.004 0.000 0.809 182 K CB 1.157 33.792 32.500 0.226 0.000 1.121 182 K HN 0.459 nan 8.250 nan 0.000 0.425 183 F N 1.503 121.172 119.950 -0.468 0.000 2.443 183 F HA 0.351 4.879 4.527 0.001 0.000 0.335 183 F C 0.230 175.719 175.800 -0.518 0.000 1.104 183 F CA -0.614 57.054 58.000 -0.552 0.000 1.013 183 F CB 2.366 40.878 39.000 -0.814 0.000 1.136 183 F HN 0.298 nan 8.300 nan 0.000 0.470 184 T N 2.374 116.866 114.554 -0.102 0.000 2.809 184 T HA 0.256 4.607 4.350 0.002 0.000 0.284 184 T C -0.448 174.255 174.700 0.006 0.000 0.992 184 T CA -0.779 61.288 62.100 -0.055 0.000 0.957 184 T CB 1.042 69.891 68.868 -0.032 0.000 0.942 184 T HN 0.503 nan 8.240 nan 0.000 0.439 185 E N 1.667 121.896 120.200 0.048 0.000 2.349 185 E HA 0.212 4.563 4.350 0.002 0.000 0.262 185 E C 1.128 177.758 176.600 0.051 0.000 1.088 185 E CA -0.539 55.907 56.400 0.077 0.000 0.899 185 E CB 1.286 31.063 29.700 0.128 0.000 1.044 185 E HN 0.527 nan 8.360 nan 0.000 0.420 186 K N 1.845 122.272 120.400 0.045 0.000 2.034 186 K HA -0.275 4.046 4.320 0.002 0.000 0.214 186 K C 1.372 177.991 176.600 0.031 0.000 1.051 186 K CA 2.353 58.659 56.287 0.031 0.000 0.931 186 K CB -0.227 32.290 32.500 0.028 0.000 0.715 186 K HN 0.509 nan 8.250 nan 0.000 0.446 187 N N 0.327 119.051 118.700 0.039 0.000 2.717 187 N HA -0.188 4.553 4.740 0.002 0.000 0.197 187 N C 0.059 175.592 175.510 0.038 0.000 1.215 187 N CA 1.341 54.413 53.050 0.037 0.000 0.949 187 N CB -0.246 38.266 38.487 0.042 0.000 0.999 187 N HN 0.451 nan 8.380 nan 0.000 0.448 188 N N -2.649 116.074 118.700 0.038 0.000 2.965 188 N HA -0.193 4.548 4.740 0.002 0.000 0.232 188 N C -1.018 174.521 175.510 0.047 0.000 0.913 188 N CA 1.488 54.559 53.050 0.035 0.000 0.981 188 N CB -1.669 36.834 38.487 0.027 0.000 1.077 188 N HN 0.680 nan 8.380 nan 0.000 0.589 189 T N -1.956 112.640 114.554 0.070 0.000 2.874 189 T HA 0.702 5.053 4.350 0.002 0.000 0.281 189 T C 0.350 175.119 174.700 0.116 0.000 0.994 189 T CA 0.036 62.194 62.100 0.096 0.000 1.015 189 T CB 1.936 70.876 68.868 0.119 0.000 1.028 189 T HN 0.507 nan 8.240 nan 0.000 0.523 190 S N 0.381 116.165 115.700 0.139 0.000 2.556 190 S HA 0.835 5.306 4.470 0.002 0.000 0.271 190 S C -1.184 173.542 174.600 0.210 0.000 1.135 190 S CA -1.121 57.118 58.200 0.066 0.000 0.858 190 S CB 1.282 64.499 63.200 0.028 0.000 1.114 190 S HN 1.039 nan 8.310 nan 0.000 0.468 191 F N -1.417 118.595 119.950 0.102 0.000 2.685 191 F HA 0.955 5.483 4.527 0.001 0.000 0.315 191 F C -1.238 174.640 175.800 0.131 0.000 1.126 191 F CA -1.292 56.717 58.000 0.016 0.000 0.950 191 F CB 0.877 39.793 39.000 -0.140 0.000 1.360 191 F HN 0.900 nan 8.300 nan 0.000 0.469 192 W N -0.143 121.181 121.300 0.039 0.000 3.083 192 W HA 0.762 5.423 4.660 0.001 0.000 0.333 192 W C -2.754 173.746 176.519 -0.033 0.000 1.217 192 W CA -1.975 55.350 57.345 -0.032 0.000 1.170 192 W CB 1.013 30.498 29.460 0.042 0.000 1.437 192 W HN 0.597 nan 8.180 nan 0.000 0.557 193 F N 1.593 121.883 119.950 0.567 0.000 2.507 193 F HA 0.139 4.667 4.527 0.002 0.000 0.325 193 F C 0.736 176.853 175.800 0.527 0.000 1.116 193 F CA -1.040 57.157 58.000 0.330 0.000 0.930 193 F CB 1.540 40.660 39.000 0.201 0.000 1.146 193 F HN 0.142 nan 8.300 nan 0.000 0.447 194 D N 3.471 124.288 120.400 0.696 0.000 2.472 194 D HA -0.002 4.639 4.640 0.002 0.000 0.248 194 D C 0.866 177.358 176.300 0.319 0.000 1.174 194 D CA 0.561 54.875 54.000 0.525 0.000 0.883 194 D CB 0.995 42.063 40.800 0.446 0.000 1.149 194 D HN 0.576 nan 8.370 nan 0.000 0.488 195 L N 3.498 124.866 121.223 0.243 0.000 2.291 195 L HA -0.002 4.339 4.340 0.002 0.000 0.214 195 L C 0.713 177.530 176.870 -0.088 0.000 1.120 195 L CA 0.468 55.295 54.840 -0.022 0.000 0.799 195 L CB -0.085 41.743 42.059 -0.386 0.000 0.925 195 L HN 0.301 nan 8.230 nan 0.000 0.446 196 F N -0.194 119.985 119.950 0.382 0.000 2.470 196 F HA 0.420 4.949 4.527 0.002 0.000 0.329 196 F C -1.942 174.049 175.800 0.320 0.000 1.072 196 F CA -2.629 55.578 58.000 0.345 0.000 0.989 196 F CB 0.836 39.982 39.000 0.244 0.000 1.193 196 F HN -0.294 nan 8.300 nan 0.000 0.481 197 P HA 0.132 nan 4.420 nan 0.000 0.278 197 P C -1.195 176.243 177.300 0.231 0.000 1.238 197 P CA -0.550 62.731 63.100 0.302 0.000 0.794 197 P CB 0.920 32.529 31.700 -0.151 0.000 0.955 198 K N 1.733 122.286 120.400 0.256 0.000 2.414 198 K HA -0.023 4.298 4.320 0.002 0.000 0.272 198 K C 1.763 178.570 176.600 0.346 0.000 0.993 198 K CA -0.045 56.386 56.287 0.240 0.000 0.964 198 K CB 0.558 33.155 32.500 0.162 0.000 0.925 198 K HN 0.468 nan 8.250 nan 0.000 0.487 199 K N 1.319 121.899 120.400 0.300 0.000 2.211 199 K HA -0.176 4.145 4.320 0.002 0.000 0.203 199 K C 0.704 177.425 176.600 0.202 0.000 1.050 199 K CA 1.476 57.949 56.287 0.310 0.000 0.945 199 K CB 0.084 32.691 32.500 0.179 0.000 0.732 199 K HN 0.425 nan 8.250 nan 0.000 0.451 200 E N 0.999 121.295 120.200 0.160 0.000 2.274 200 E HA -0.053 4.298 4.350 0.002 0.000 0.194 200 E C 0.403 177.074 176.600 0.118 0.000 0.996 200 E CA 0.283 56.743 56.400 0.100 0.000 0.840 200 E CB -0.007 29.734 29.700 0.068 0.000 0.772 200 E HN 0.116 nan 8.360 nan 0.000 0.491 201 L N 1.375 122.728 121.223 0.217 0.000 2.511 201 L HA 0.099 4.440 4.340 0.002 0.000 0.239 201 L C -1.055 175.994 176.870 0.298 0.000 1.400 201 L CA 0.077 55.049 54.840 0.220 0.000 1.226 201 L CB -0.273 41.939 42.059 0.254 0.000 1.475 201 L HN -0.224 nan 8.230 nan 0.000 0.428 202 V N 2.612 122.600 119.914 0.123 0.000 2.623 202 V HA 0.447 4.568 4.120 0.002 0.000 0.304 202 V C -1.768 174.353 176.094 0.045 0.000 1.054 202 V CA -1.453 60.876 62.300 0.049 0.000 0.882 202 V CB 1.591 33.339 31.823 -0.126 0.000 1.002 202 V HN 0.414 nan 8.190 nan 0.000 0.424 203 P HA 0.023 nan 4.420 nan 0.000 0.269 203 P C -0.582 176.857 177.300 0.232 0.000 1.205 203 P CA -0.130 63.057 63.100 0.147 0.000 0.780 203 P CB 0.296 32.090 31.700 0.157 0.000 0.858 204 F N 1.938 121.981 119.950 0.155 0.000 2.495 204 F HA 0.248 4.776 4.527 0.002 0.000 0.365 204 F C -0.231 175.658 175.800 0.148 0.000 1.090 204 F CA -0.264 57.826 58.000 0.151 0.000 1.235 204 F CB 0.512 39.579 39.000 0.112 0.000 1.119 204 F HN -0.020 nan 8.300 nan 0.000 0.562 205 V N 9.750 129.276 119.914 -0.646 0.000 2.325 205 V HA 0.209 4.331 4.120 0.002 0.000 0.280 205 V C -1.754 173.710 176.094 -1.051 0.000 1.016 205 V CA -1.273 60.629 62.300 -0.663 0.000 0.818 205 V CB 1.349 32.841 31.823 -0.552 0.000 1.019 205 V HN 0.664 nan 8.190 nan 0.000 0.434 206 P HA -0.177 nan 4.420 nan 0.000 0.215 206 P C 1.504 178.372 177.300 -0.720 0.000 1.153 206 P CA 1.457 64.123 63.100 -0.724 0.000 0.853 206 P CB 0.019 31.524 31.700 -0.324 0.000 0.788 207 Y N 0.242 120.053 120.300 -0.816 0.000 2.352 207 Y HA -0.006 4.545 4.550 0.002 0.000 0.292 207 Y C 1.636 177.310 175.900 -0.377 0.000 1.136 207 Y CA 1.008 58.753 58.100 -0.591 0.000 1.227 207 Y CB -1.508 36.762 38.460 -0.316 0.000 0.991 207 Y HN -0.146 nan 8.280 nan 0.000 0.545 208 K N -0.638 119.271 120.400 -0.819 0.000 2.432 208 K HA -0.033 4.289 4.320 0.002 0.000 0.196 208 K C 1.386 177.764 176.600 -0.370 0.000 1.038 208 K CA 1.054 57.009 56.287 -0.554 0.000 0.986 208 K CB -0.227 31.915 32.500 -0.596 0.000 0.782 208 K HN 0.420 nan 8.250 nan 0.000 0.485 209 F N 0.428 120.078 119.950 -0.499 0.000 2.437 209 F HA 0.114 4.642 4.527 0.002 0.000 0.288 209 F C 1.443 177.020 175.800 -0.373 0.000 1.085 209 F CA 0.504 58.309 58.000 -0.325 0.000 1.430 209 F CB 0.332 39.246 39.000 -0.143 0.000 1.120 209 F HN -0.186 nan 8.300 nan 0.000 0.556 210 L N 0.940 122.034 121.223 -0.215 0.000 2.509 210 L HA -0.045 4.296 4.340 0.002 0.000 0.222 210 L C 1.596 178.045 176.870 -0.702 0.000 1.123 210 L CA 0.402 55.088 54.840 -0.257 0.000 0.856 210 L CB -0.688 41.451 42.059 0.133 0.000 0.985 210 L HN 0.247 nan 8.230 nan 0.000 0.456 211 N N 1.679 119.772 118.700 -1.012 0.000 2.519 211 N HA -0.224 4.517 4.740 0.002 0.000 0.186 211 N C 1.600 176.640 175.510 -0.784 0.000 1.062 211 N CA 1.245 53.442 53.050 -1.421 0.000 0.910 211 N CB -0.793 37.106 38.487 -0.979 0.000 0.958 211 N HN 0.597 nan 8.380 nan 0.000 0.445 212 I N -3.590 116.515 120.570 -0.776 0.000 2.530 212 I HA -0.198 3.973 4.170 0.002 0.000 0.257 212 I C 0.927 176.726 176.117 -0.531 0.000 1.179 212 I CA 1.153 62.012 61.300 -0.735 0.000 1.440 212 I CB -0.606 36.662 38.000 -1.220 0.000 1.087 212 I HN -0.147 nan 8.210 nan 0.000 0.440 213 Y N 2.142 122.274 120.300 -0.280 0.000 2.511 213 Y HA 0.304 4.855 4.550 0.002 0.000 0.279 213 Y C 2.565 178.482 175.900 0.029 0.000 1.157 213 Y CA 0.013 58.070 58.100 -0.071 0.000 1.300 213 Y CB -0.872 37.609 38.460 0.036 0.000 1.052 213 Y HN 0.181 nan 8.280 nan 0.000 0.529 214 G N 0.461 109.347 108.800 0.143 0.000 2.470 214 G HA2 -0.265 3.696 3.960 0.002 0.000 0.220 214 G HA3 -0.265 3.696 3.960 0.002 0.000 0.220 214 G C 1.217 176.199 174.900 0.135 0.000 1.121 214 G CA 1.164 46.418 45.100 0.257 0.000 0.766 214 G HN 0.479 nan 8.290 nan 0.000 0.553 215 D N -0.182 120.256 120.400 0.063 0.000 2.371 215 D HA -0.079 4.562 4.640 0.002 0.000 0.221 215 D C 1.027 177.358 176.300 0.051 0.000 0.986 215 D CA 0.062 54.081 54.000 0.033 0.000 0.899 215 D CB -1.023 39.761 40.800 -0.026 0.000 0.902 215 D HN 0.320 nan 8.370 nan 0.000 0.530 216 N N -0.494 118.251 118.700 0.074 0.000 2.716 216 N HA -0.285 4.457 4.740 0.002 0.000 0.250 216 N C -0.777 174.750 175.510 0.028 0.000 1.033 216 N CA 0.627 53.702 53.050 0.042 0.000 0.727 216 N CB -0.899 37.605 38.487 0.029 0.000 0.950 216 N HN 0.226 nan 8.380 nan 0.000 0.541 217 K N 0.173 120.578 120.400 0.007 0.000 2.472 217 K HA 0.237 4.559 4.320 0.002 0.000 0.280 217 K C -0.726 175.866 176.600 -0.014 0.000 1.028 217 K CA -0.015 56.247 56.287 -0.040 0.000 1.045 217 K CB 0.643 33.056 32.500 -0.144 0.000 0.902 217 K HN 0.098 nan 8.250 nan 0.000 0.478 218 V N 5.796 125.714 119.914 0.006 0.000 2.628 218 V HA 0.583 4.704 4.120 0.002 0.000 0.306 218 V C -0.504 175.614 176.094 0.039 0.000 1.045 218 V CA -0.680 61.634 62.300 0.023 0.000 0.905 218 V CB 1.563 33.416 31.823 0.049 0.000 0.997 218 V HN 0.701 nan 8.190 nan 0.000 0.436 219 V N 0.370 120.309 119.914 0.042 0.000 3.160 219 V HA 0.724 4.845 4.120 0.002 0.000 0.310 219 V C -1.003 175.121 176.094 0.051 0.000 1.181 219 V CA -0.949 61.387 62.300 0.061 0.000 1.047 219 V CB 2.214 34.090 31.823 0.087 0.000 1.068 219 V HN 0.785 nan 8.190 nan 0.000 0.441 220 D N 1.119 121.551 120.400 0.054 0.000 2.316 220 D HA 0.397 5.038 4.640 0.002 0.000 0.245 220 D C 1.197 177.517 176.300 0.033 0.000 1.171 220 D CA 0.579 54.604 54.000 0.041 0.000 0.856 220 D CB 1.631 42.455 40.800 0.040 0.000 1.090 220 D HN 0.617 nan 8.370 nan 0.000 0.476 221 S N 3.736 119.450 115.700 0.023 0.000 2.372 221 S HA -0.249 4.222 4.470 0.002 0.000 0.227 221 S C 1.590 176.194 174.600 0.006 0.000 1.044 221 S CA 1.232 59.439 58.200 0.012 0.000 1.050 221 S CB -0.184 63.017 63.200 0.003 0.000 0.901 221 S HN 0.612 nan 8.310 nan 0.000 0.447 222 K N 1.177 121.582 120.400 0.008 0.000 2.280 222 K HA -0.038 4.284 4.320 0.002 0.000 0.202 222 K C 2.061 178.661 176.600 -0.000 0.000 1.047 222 K CA 1.507 57.795 56.287 0.002 0.000 0.942 222 K CB -0.130 32.373 32.500 0.006 0.000 0.739 222 K HN 0.559 nan 8.250 nan 0.000 0.457 223 S N -0.444 115.261 115.700 0.008 0.000 2.604 223 S HA 0.129 4.600 4.470 0.002 0.000 0.235 223 S C 0.472 175.078 174.600 0.009 0.000 1.043 223 S CA -0.646 57.558 58.200 0.007 0.000 0.997 223 S CB -0.084 63.125 63.200 0.014 0.000 0.956 223 S HN 0.099 nan 8.310 nan 0.000 0.535 224 I N 3.429 124.013 120.570 0.022 0.000 2.710 224 I HA 0.213 4.384 4.170 0.002 0.000 0.286 224 I C 0.076 176.195 176.117 0.004 0.000 1.181 224 I CA 0.220 61.544 61.300 0.040 0.000 1.430 224 I CB 0.554 38.606 38.000 0.088 0.000 1.367 224 I HN 0.174 nan 8.210 nan 0.000 0.577 225 K N 8.108 128.502 120.400 -0.010 0.000 2.182 225 K HA 0.562 4.883 4.320 0.002 0.000 0.262 225 K C -1.367 175.159 176.600 -0.124 0.000 0.957 225 K CA -0.661 55.585 56.287 -0.068 0.000 0.842 225 K CB 0.952 33.414 32.500 -0.064 0.000 1.099 225 K HN 0.681 nan 8.250 nan 0.000 0.438 226 M N 3.467 122.936 119.600 -0.219 0.000 2.253 226 M HA 0.296 4.777 4.480 0.002 0.000 0.314 226 M C -1.219 174.843 176.300 -0.396 0.000 1.019 226 M CA -0.443 54.621 55.300 -0.392 0.000 0.932 226 M CB 2.195 34.548 32.600 -0.412 0.000 1.606 226 M HN 0.502 nan 8.290 nan 0.000 0.430 227 E N 2.274 122.224 120.200 -0.418 0.000 2.248 227 E HA 0.608 4.959 4.350 0.002 0.000 0.267 227 E C -1.367 174.925 176.600 -0.514 0.000 0.877 227 E CA -0.877 55.255 56.400 -0.446 0.000 0.759 227 E CB 3.188 32.727 29.700 -0.268 0.000 1.182 227 E HN 0.325 nan 8.360 nan 0.000 0.418 228 V N 3.098 122.626 119.914 -0.643 0.000 2.513 228 V HA 0.459 4.580 4.120 0.002 0.000 0.299 228 V C -0.917 174.630 176.094 -0.912 0.000 1.035 228 V CA -0.711 61.236 62.300 -0.588 0.000 0.889 228 V CB 0.697 32.298 31.823 -0.370 0.000 0.988 228 V HN 0.536 nan 8.190 nan 0.000 0.440 229 F N 4.779 124.349 119.950 -0.634 0.000 2.493 229 F HA 0.717 5.245 4.527 0.002 0.000 0.329 229 F C -0.197 175.327 175.800 -0.461 0.000 1.126 229 F CA -0.516 57.129 58.000 -0.592 0.000 0.937 229 F CB 1.590 40.066 39.000 -0.874 0.000 1.146 229 F HN 0.175 nan 8.300 nan 0.000 0.442 230 L N 4.055 125.141 121.223 -0.228 0.000 2.381 230 L HA 0.542 4.883 4.340 0.002 0.000 0.268 230 L C -0.795 176.050 176.870 -0.042 0.000 0.997 230 L CA -0.860 53.822 54.840 -0.263 0.000 0.818 230 L CB 1.953 43.510 42.059 -0.836 0.000 1.310 230 L HN 0.521 nan 8.230 nan 0.000 0.416 231 N N 0.717 119.468 118.700 0.085 0.000 2.362 231 N HA 0.397 5.139 4.740 0.002 0.000 0.298 231 N C -0.473 175.201 175.510 0.274 0.000 1.048 231 N CA -0.476 52.662 53.050 0.147 0.000 0.858 231 N CB 2.251 40.796 38.487 0.097 0.000 1.218 231 N HN 0.628 nan 8.380 nan 0.000 0.488 232 T N -2.061 112.649 114.554 0.260 0.000 2.874 232 T HA 0.184 4.535 4.350 0.002 0.000 0.281 232 T C 0.423 175.207 174.700 0.140 0.000 0.994 232 T CA -0.392 61.831 62.100 0.205 0.000 1.015 232 T CB 1.069 70.014 68.868 0.129 0.000 1.028 232 T HN 0.534 nan 8.240 nan 0.000 0.523 233 H N 0.000 119.078 119.070 0.014 0.000 2.539 233 H HA 0.000 4.557 4.556 0.002 0.000 0.296 233 H CA 0.000 56.048 56.048 0.000 0.000 1.023 233 H CB 0.000 29.749 29.762 -0.022 0.000 1.292 233 H HN 0.000 nan 8.280 nan 0.000 0.496