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 3lib_1_I DATA FIRST_RESID 39 DATA SEQUENCE EKLAYQQSVE MASNYANQFD ADMKANLAIA RTISTTMESY ETADRDEALL DATA SEQUENCE ILENLLRDNP HLLGTYVAFE PDAFDGKDAE YTNSPAHDGT GRFVPYWNKM DATA SEQUENCE NGTASVAPLL HYDSSDYYQL PKATEKDVLT EPYFYEGVFM VSYVSPIMKE DATA SEQUENCE GEFAGIGGVD VSLEYVDEVV SKVRTFDTGY AFMVSNSGVI LSHPTHKDWI DATA SEQUENCE GKKDLYDFGG EELEKASRDI KNGIGGHLET ADPTTGKTVI LFYEPVETGD DATA SEQUENCE FAFVLVVPKE EMLAGVADLR E 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 39 E HA 0.000 nan 4.350 nan 0.000 0.291 39 E C 0.000 176.600 176.600 0.001 0.000 1.382 39 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 39 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 40 K N -0.326 120.062 120.400 -0.021 0.000 3.575 40 K HA -0.244 4.076 4.320 -0.000 0.000 0.272 40 K C 1.230 177.811 176.600 -0.032 0.000 1.019 40 K CA 1.726 57.923 56.287 -0.150 0.000 1.123 40 K CB -1.394 30.996 32.500 -0.184 0.000 1.364 40 K HN 0.321 nan 8.250 nan 0.000 0.482 41 L N -3.093 118.141 121.223 0.019 0.000 2.567 41 L HA 0.385 4.724 4.340 -0.000 0.000 0.225 41 L C 1.957 178.865 176.870 0.064 0.000 1.119 41 L CA 1.240 56.101 54.840 0.035 0.000 0.871 41 L CB 0.193 42.260 42.059 0.014 0.000 1.036 41 L HN 0.102 nan 8.230 nan 0.000 0.459 42 A N -0.598 122.291 122.820 0.116 0.000 2.014 42 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 42 A C 1.976 179.693 177.584 0.222 0.000 1.163 42 A CA 0.958 53.092 52.037 0.162 0.000 0.652 42 A CB -0.763 18.365 19.000 0.213 0.000 0.808 42 A HN 0.452 nan 8.150 nan 0.000 0.449 43 Y N -0.003 120.302 120.300 0.009 0.000 2.224 43 Y HA -0.196 4.354 4.550 -0.000 0.000 0.289 43 Y C 2.605 178.409 175.900 -0.159 0.000 1.146 43 Y CA 1.321 59.407 58.100 -0.024 0.000 1.182 43 Y CB -0.742 37.729 38.460 0.019 0.000 0.983 43 Y HN 0.475 nan 8.280 nan 0.000 0.524 44 Q N -0.068 119.777 119.800 0.075 0.000 1.993 44 Q HA -0.301 4.039 4.340 -0.000 0.000 0.202 44 Q C 2.355 178.294 176.000 -0.101 0.000 0.984 44 Q CA 1.930 57.724 55.803 -0.014 0.000 0.837 44 Q CB -0.236 28.505 28.738 0.005 0.000 0.902 44 Q HN 0.499 nan 8.270 nan 0.000 0.423 45 Q N -0.622 119.131 119.800 -0.078 0.000 2.182 45 Q HA -0.254 4.085 4.340 -0.000 0.000 0.213 45 Q C 2.020 177.896 176.000 -0.206 0.000 1.000 45 Q CA 2.070 57.805 55.803 -0.112 0.000 0.889 45 Q CB -0.087 28.611 28.738 -0.066 0.000 0.932 45 Q HN 0.254 nan 8.270 nan 0.000 0.415 46 S N -1.217 114.265 115.700 -0.362 0.000 2.388 46 S HA -0.055 4.414 4.470 -0.000 0.000 0.223 46 S C 1.851 176.035 174.600 -0.694 0.000 1.034 46 S CA 0.813 58.622 58.200 -0.652 0.000 0.963 46 S CB 0.048 62.502 63.200 -1.244 0.000 0.827 46 S HN 0.260 nan 8.310 nan 0.000 0.481 47 V N 1.935 121.467 119.914 -0.637 0.000 2.324 47 V HA -0.221 3.899 4.120 -0.000 0.000 0.250 47 V C 2.475 178.481 176.094 -0.146 0.000 1.060 47 V CA 2.203 64.345 62.300 -0.263 0.000 1.042 47 V CB -0.668 31.090 31.823 -0.107 0.000 0.650 47 V HN 0.414 nan 8.190 nan 0.000 0.450 48 E N -0.138 119.971 120.200 -0.152 0.000 2.047 48 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 48 E C 2.135 178.659 176.600 -0.126 0.000 0.987 48 E CA 1.651 57.983 56.400 -0.113 0.000 0.799 48 E CB -0.368 29.268 29.700 -0.107 0.000 0.752 48 E HN 0.522 nan 8.360 nan 0.000 0.449 49 M N -0.152 119.361 119.600 -0.146 0.000 2.082 49 M HA -0.211 4.269 4.480 -0.000 0.000 0.258 49 M C 2.101 178.387 176.300 -0.023 0.000 1.069 49 M CA 2.258 57.483 55.300 -0.125 0.000 1.102 49 M CB -0.243 32.310 32.600 -0.077 0.000 1.336 49 M HN 0.208 nan 8.290 nan 0.000 0.404 50 A N -0.978 121.877 122.820 0.059 0.000 1.883 50 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 50 A C 2.212 179.824 177.584 0.046 0.000 1.186 50 A CA 2.280 54.444 52.037 0.211 0.000 0.624 50 A CB -1.379 17.788 19.000 0.279 0.000 0.822 50 A HN 0.624 nan 8.150 nan 0.000 0.444 51 S N 0.030 115.730 115.700 -0.001 0.000 2.365 51 S HA -0.273 4.196 4.470 -0.000 0.000 0.225 51 S C 2.163 176.706 174.600 -0.095 0.000 1.039 51 S CA 1.902 60.087 58.200 -0.025 0.000 1.033 51 S CB -0.610 62.568 63.200 -0.037 0.000 0.887 51 S HN 0.683 nan 8.310 nan 0.000 0.447 52 N N 0.230 118.829 118.700 -0.168 0.000 2.018 52 N HA -0.152 4.587 4.740 -0.000 0.000 0.196 52 N C 1.662 176.972 175.510 -0.333 0.000 1.043 52 N CA 2.328 55.217 53.050 -0.269 0.000 0.856 52 N CB -0.937 37.327 38.487 -0.371 0.000 1.042 52 N HN 0.652 nan 8.380 nan 0.000 0.423 53 Y N 1.017 121.089 120.300 -0.381 0.000 2.165 53 Y HA -0.195 4.355 4.550 -0.000 0.000 0.286 53 Y C 2.540 178.136 175.900 -0.508 0.000 1.155 53 Y CA 1.286 59.026 58.100 -0.601 0.000 1.164 53 Y CB -0.479 37.270 38.460 -1.184 0.000 0.978 53 Y HN 0.177 nan 8.280 nan 0.000 0.513 54 A N 0.711 123.347 122.820 -0.306 0.000 1.903 54 A HA -0.334 3.986 4.320 -0.000 0.000 0.219 54 A C 1.865 179.492 177.584 0.071 0.000 1.191 54 A CA 2.538 54.585 52.037 0.015 0.000 0.638 54 A CB -1.134 17.924 19.000 0.096 0.000 0.823 54 A HN 0.658 nan 8.150 nan 0.000 0.451 55 N N -0.682 118.004 118.700 -0.023 0.000 2.142 55 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 55 N C 2.010 177.484 175.510 -0.060 0.000 1.023 55 N CA 1.314 54.348 53.050 -0.027 0.000 0.852 55 N CB -0.231 38.219 38.487 -0.063 0.000 0.998 55 N HN 0.646 nan 8.380 nan 0.000 0.424 56 Q N 0.223 119.925 119.800 -0.162 0.000 2.077 56 Q HA -0.163 4.177 4.340 -0.000 0.000 0.206 56 Q C 1.541 177.377 176.000 -0.274 0.000 0.989 56 Q CA 1.436 57.077 55.803 -0.271 0.000 0.853 56 Q CB -0.320 28.156 28.738 -0.437 0.000 0.907 56 Q HN 0.444 nan 8.270 nan 0.000 0.418 57 F N 0.838 120.797 119.950 0.015 0.000 2.216 57 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 57 F C 1.961 177.798 175.800 0.062 0.000 1.085 57 F CA 1.183 59.222 58.000 0.064 0.000 1.326 57 F CB -0.187 38.886 39.000 0.122 0.000 1.027 57 F HN 0.114 nan 8.300 nan 0.000 0.497 58 D N 0.152 120.661 120.400 0.182 0.000 2.178 58 D HA -0.163 4.477 4.640 -0.000 0.000 0.201 58 D C 2.216 178.555 176.300 0.065 0.000 0.980 58 D CA 1.089 55.160 54.000 0.118 0.000 0.842 58 D CB -0.106 40.744 40.800 0.083 0.000 0.948 58 D HN 0.166 nan 8.370 nan 0.000 0.472 59 A N 0.838 123.673 122.820 0.025 0.000 1.869 59 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 59 A C 1.930 179.523 177.584 0.015 0.000 1.203 59 A CA 2.269 54.306 52.037 -0.000 0.000 0.638 59 A CB -0.789 18.193 19.000 -0.031 0.000 0.831 59 A HN 0.335 nan 8.150 nan 0.000 0.450 60 D N -0.523 119.908 120.400 0.052 0.000 2.103 60 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 60 D C 2.058 178.365 176.300 0.012 0.000 0.978 60 D CA 1.608 55.643 54.000 0.057 0.000 0.829 60 D CB -0.372 40.513 40.800 0.142 0.000 0.981 60 D HN 0.543 nan 8.370 nan 0.000 0.464 61 M N 0.581 120.234 119.600 0.088 0.000 2.374 61 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 61 M C 2.218 178.523 176.300 0.008 0.000 1.067 61 M CA 1.012 56.382 55.300 0.116 0.000 1.103 61 M CB -0.057 32.681 32.600 0.230 0.000 1.402 61 M HN -0.140 nan 8.290 nan 0.000 0.444 62 K N 0.783 121.185 120.400 0.002 0.000 2.076 62 K HA 0.011 4.331 4.320 -0.000 0.000 0.204 62 K C 2.071 178.623 176.600 -0.080 0.000 1.051 62 K CA 1.157 57.435 56.287 -0.016 0.000 0.949 62 K CB -0.048 32.453 32.500 0.001 0.000 0.726 62 K HN 0.233 nan 8.250 nan 0.000 0.443 63 A N 1.561 124.324 122.820 -0.095 0.000 1.877 63 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 63 A C 1.773 179.238 177.584 -0.199 0.000 1.186 63 A CA 1.796 53.765 52.037 -0.114 0.000 0.620 63 A CB -0.740 18.211 19.000 -0.081 0.000 0.822 63 A HN 0.345 nan 8.150 nan 0.000 0.443 64 N N -0.086 118.410 118.700 -0.341 0.000 2.069 64 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 64 N C 1.556 176.746 175.510 -0.533 0.000 1.031 64 N CA 1.577 54.269 53.050 -0.597 0.000 0.852 64 N CB -0.651 37.065 38.487 -1.285 0.000 1.018 64 N HN 0.392 nan 8.380 nan 0.000 0.423 65 L N 1.142 122.112 121.223 -0.421 0.000 2.131 65 L HA -0.014 4.326 4.340 -0.000 0.000 0.210 65 L C 2.029 178.851 176.870 -0.079 0.000 1.092 65 L CA 1.336 56.119 54.840 -0.095 0.000 0.759 65 L CB -0.910 41.184 42.059 0.060 0.000 0.903 65 L HN 0.144 nan 8.230 nan 0.000 0.435 66 A N -0.585 122.173 122.820 -0.103 0.000 1.969 66 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 66 A C 2.229 179.761 177.584 -0.088 0.000 1.169 66 A CA 1.642 53.634 52.037 -0.074 0.000 0.635 66 A CB -0.645 18.314 19.000 -0.068 0.000 0.810 66 A HN 0.493 nan 8.150 nan 0.000 0.445 67 I N -0.219 120.276 120.570 -0.125 0.000 2.142 67 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 67 I C 3.027 179.072 176.117 -0.119 0.000 1.078 67 I CA 1.147 62.370 61.300 -0.129 0.000 1.343 67 I CB -0.594 37.309 38.000 -0.163 0.000 1.046 67 I HN 0.346 nan 8.210 nan 0.000 0.405 68 A N 1.226 123.977 122.820 -0.115 0.000 1.892 68 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 68 A C 2.409 179.955 177.584 -0.064 0.000 1.188 68 A CA 1.832 53.815 52.037 -0.091 0.000 0.631 68 A CB -0.695 18.291 19.000 -0.024 0.000 0.822 68 A HN 0.357 nan 8.150 nan 0.000 0.447 69 R N -1.087 119.388 120.500 -0.042 0.000 2.070 69 R HA -0.093 4.246 4.340 -0.000 0.000 0.233 69 R C 2.333 178.610 176.300 -0.039 0.000 1.137 69 R CA 1.854 57.937 56.100 -0.028 0.000 0.945 69 R CB -1.080 29.212 30.300 -0.014 0.000 0.845 69 R HN 0.515 nan 8.270 nan 0.000 0.430 70 T N 1.758 116.282 114.554 -0.050 0.000 2.665 70 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 70 T C 1.945 176.611 174.700 -0.055 0.000 1.035 70 T CA 1.361 63.431 62.100 -0.049 0.000 1.151 70 T CB -0.236 68.597 68.868 -0.059 0.000 0.862 70 T HN 0.157 nan 8.240 nan 0.000 0.438 71 I N 1.730 122.254 120.570 -0.077 0.000 2.118 71 I HA -0.268 3.902 4.170 -0.000 0.000 0.241 71 I C 2.886 178.963 176.117 -0.066 0.000 1.070 71 I CA 1.802 63.050 61.300 -0.088 0.000 1.327 71 I CB -0.590 37.336 38.000 -0.123 0.000 1.034 71 I HN 0.392 nan 8.210 nan 0.000 0.405 72 S N 0.071 115.732 115.700 -0.065 0.000 2.343 72 S HA -0.207 4.263 4.470 -0.000 0.000 0.219 72 S C 1.983 176.580 174.600 -0.005 0.000 1.033 72 S CA 1.916 60.083 58.200 -0.054 0.000 1.014 72 S CB -1.236 61.921 63.200 -0.071 0.000 0.915 72 S HN 0.384 nan 8.310 nan 0.000 0.435 73 T N 2.160 116.713 114.554 -0.001 0.000 2.802 73 T HA -0.113 4.237 4.350 -0.000 0.000 0.269 73 T C 1.809 176.534 174.700 0.042 0.000 1.062 73 T CA 1.910 64.023 62.100 0.022 0.000 1.133 73 T CB -1.024 67.851 68.868 0.012 0.000 0.852 73 T HN 0.681 nan 8.240 nan 0.000 0.485 74 T N 2.665 117.234 114.554 0.026 0.000 2.643 74 T HA -0.012 4.338 4.350 -0.000 0.000 0.256 74 T C 2.115 176.888 174.700 0.122 0.000 1.061 74 T CA 0.910 63.031 62.100 0.036 0.000 1.163 74 T CB -0.369 68.480 68.868 -0.031 0.000 0.865 74 T HN 0.160 nan 8.240 nan 0.000 0.407 75 M N 1.667 121.351 119.600 0.140 0.000 2.147 75 M HA -0.226 4.254 4.480 -0.000 0.000 0.253 75 M C 2.171 178.662 176.300 0.318 0.000 1.075 75 M CA 1.784 57.279 55.300 0.324 0.000 1.085 75 M CB -1.482 31.301 32.600 0.306 0.000 1.305 75 M HN 0.411 nan 8.290 nan 0.000 0.409 76 E N -0.401 119.914 120.200 0.191 0.000 2.147 76 E HA -0.160 4.190 4.350 -0.000 0.000 0.199 76 E C 1.718 178.416 176.600 0.163 0.000 1.005 76 E CA 1.596 58.090 56.400 0.158 0.000 0.810 76 E CB -0.168 29.587 29.700 0.092 0.000 0.736 76 E HN 0.420 nan 8.360 nan 0.000 0.460 77 S N -0.470 115.331 115.700 0.168 0.000 2.605 77 S HA 0.000 4.470 4.470 -0.000 0.000 0.217 77 S C -0.343 174.392 174.600 0.225 0.000 0.958 77 S CA -0.275 58.017 58.200 0.154 0.000 0.919 77 S CB 0.118 63.386 63.200 0.113 0.000 0.780 77 S HN 0.224 nan 8.310 nan 0.000 0.507 78 Y N 2.591 122.957 120.300 0.110 0.000 2.931 78 Y HA 0.426 4.976 4.550 -0.000 0.000 0.330 78 Y C 0.977 176.931 175.900 0.091 0.000 1.115 78 Y CA -1.666 56.506 58.100 0.120 0.000 1.283 78 Y CB -0.272 38.304 38.460 0.193 0.000 1.215 78 Y HN 0.010 nan 8.280 nan 0.000 0.534 79 E N 1.442 121.596 120.200 -0.077 0.000 2.035 79 E HA -0.217 4.133 4.350 -0.000 0.000 0.204 79 E C 1.791 178.119 176.600 -0.453 0.000 1.025 79 E CA 3.006 59.285 56.400 -0.201 0.000 0.835 79 E CB 0.013 29.650 29.700 -0.106 0.000 0.764 79 E HN 0.728 nan 8.360 nan 0.000 0.457 80 T N 0.465 114.688 114.554 -0.553 0.000 2.755 80 T HA -0.296 4.054 4.350 -0.000 0.000 0.266 80 T C 1.380 175.636 174.700 -0.740 0.000 1.041 80 T CA 1.522 63.284 62.100 -0.564 0.000 1.147 80 T CB -0.826 67.815 68.868 -0.379 0.000 0.847 80 T HN 0.516 nan 8.240 nan 0.000 0.478 81 A N 1.477 123.596 122.820 -1.168 0.000 2.711 81 A HA -0.251 4.069 4.320 -0.000 0.000 0.304 81 A C 0.628 177.812 177.584 -0.667 0.000 1.495 81 A CA 1.046 52.432 52.037 -1.084 0.000 0.971 81 A CB -1.990 16.128 19.000 -1.470 0.000 0.935 81 A HN 0.667 nan 8.150 nan 0.000 0.526 82 D N -0.429 119.835 120.400 -0.228 0.000 2.389 82 D HA 0.156 4.795 4.640 -0.000 0.000 0.263 82 D C 1.418 177.832 176.300 0.190 0.000 1.255 82 D CA 0.061 54.061 54.000 0.000 0.000 0.914 82 D CB 0.294 41.142 40.800 0.079 0.000 1.116 82 D HN 0.474 nan 8.370 nan 0.000 0.502 83 R N 2.898 123.393 120.500 -0.008 0.000 2.103 83 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 83 R C 1.013 177.345 176.300 0.054 0.000 1.142 83 R CA 1.568 57.550 56.100 -0.195 0.000 0.960 83 R CB -0.083 29.832 30.300 -0.642 0.000 0.858 83 R HN 0.539 nan 8.270 nan 0.000 0.439 84 D N 0.269 120.715 120.400 0.076 0.000 2.117 84 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 84 D C 1.726 178.136 176.300 0.183 0.000 0.987 84 D CA 1.036 55.119 54.000 0.137 0.000 0.829 84 D CB -0.147 40.717 40.800 0.107 0.000 0.961 84 D HN 0.324 nan 8.370 nan 0.000 0.460 85 E N 0.441 120.759 120.200 0.197 0.000 2.012 85 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 85 E C 2.064 178.773 176.600 0.181 0.000 1.007 85 E CA 1.099 57.608 56.400 0.182 0.000 0.816 85 E CB -0.084 29.759 29.700 0.238 0.000 0.762 85 E HN 0.142 nan 8.360 nan 0.000 0.451 86 A N 1.169 124.162 122.820 0.289 0.000 1.900 86 A HA -0.315 4.005 4.320 -0.000 0.000 0.225 86 A C 2.227 179.966 177.584 0.258 0.000 1.414 86 A CA 2.332 54.550 52.037 0.302 0.000 0.702 86 A CB -1.357 18.048 19.000 0.675 0.000 0.845 86 A HN 0.343 nan 8.150 nan 0.000 0.478 87 L N -1.110 120.343 121.223 0.383 0.000 2.013 87 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 87 L C 2.700 179.727 176.870 0.261 0.000 1.073 87 L CA 1.535 56.600 54.840 0.375 0.000 0.753 87 L CB -0.533 41.770 42.059 0.406 0.000 0.890 87 L HN 0.514 nan 8.230 nan 0.000 0.432 88 L N -0.169 121.149 121.223 0.159 0.000 1.956 88 L HA -0.300 4.040 4.340 -0.000 0.000 0.216 88 L C 2.597 179.430 176.870 -0.062 0.000 1.073 88 L CA 1.872 56.732 54.840 0.034 0.000 0.762 88 L CB -0.314 41.764 42.059 0.032 0.000 0.889 88 L HN 0.227 nan 8.230 nan 0.000 0.433 89 I N -0.076 120.471 120.570 -0.038 0.000 2.074 89 I HA -0.452 3.718 4.170 -0.000 0.000 0.238 89 I C 2.565 178.606 176.117 -0.127 0.000 1.037 89 I CA 1.866 63.112 61.300 -0.089 0.000 1.301 89 I CB -0.598 37.347 38.000 -0.091 0.000 1.016 89 I HN 0.344 nan 8.210 nan 0.000 0.400 90 L N 0.126 121.307 121.223 -0.070 0.000 2.081 90 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 90 L C 2.650 179.352 176.870 -0.281 0.000 1.080 90 L CA 1.775 56.566 54.840 -0.081 0.000 0.754 90 L CB -0.733 41.379 42.059 0.089 0.000 0.893 90 L HN 0.437 nan 8.230 nan 0.000 0.433 91 E N 0.731 120.612 120.200 -0.532 0.000 2.072 91 E HA -0.202 4.148 4.350 -0.000 0.000 0.190 91 E C 1.800 177.996 176.600 -0.674 0.000 0.982 91 E CA 1.368 57.051 56.400 -1.194 0.000 0.803 91 E CB 0.005 28.761 29.700 -1.573 0.000 0.755 91 E HN 0.574 nan 8.360 nan 0.000 0.453 92 N N 0.307 118.759 118.700 -0.413 0.000 2.166 92 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 92 N C 1.993 177.358 175.510 -0.242 0.000 1.019 92 N CA 0.964 53.842 53.050 -0.288 0.000 0.856 92 N CB -0.013 38.354 38.487 -0.200 0.000 0.993 92 N HN 0.143 nan 8.380 nan 0.000 0.426 93 L N 0.796 121.883 121.223 -0.227 0.000 1.994 93 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 93 L C 2.387 179.130 176.870 -0.212 0.000 1.071 93 L CA 0.748 55.471 54.840 -0.196 0.000 0.745 93 L CB -0.665 41.288 42.059 -0.177 0.000 0.892 93 L HN 0.307 nan 8.230 nan 0.000 0.431 94 L N 0.674 121.749 121.223 -0.246 0.000 1.997 94 L HA -0.307 4.033 4.340 -0.000 0.000 0.216 94 L C 2.802 179.542 176.870 -0.218 0.000 1.074 94 L CA 2.210 56.916 54.840 -0.224 0.000 0.763 94 L CB -0.620 41.295 42.059 -0.240 0.000 0.890 94 L HN 0.366 nan 8.230 nan 0.000 0.434 95 R N -0.175 120.168 120.500 -0.262 0.000 2.081 95 R HA -0.231 4.109 4.340 -0.000 0.000 0.235 95 R C 1.783 177.975 176.300 -0.180 0.000 1.131 95 R CA 2.128 58.097 56.100 -0.218 0.000 0.960 95 R CB -0.327 29.829 30.300 -0.241 0.000 0.856 95 R HN 0.379 nan 8.270 nan 0.000 0.436 96 D N -0.312 119.981 120.400 -0.179 0.000 2.363 96 D HA -0.015 4.625 4.640 -0.000 0.000 0.226 96 D C -0.516 175.685 176.300 -0.166 0.000 1.020 96 D CA 0.493 54.399 54.000 -0.157 0.000 0.892 96 D CB 0.173 40.887 40.800 -0.143 0.000 0.900 96 D HN 0.133 nan 8.370 nan 0.000 0.531 97 N N 0.015 118.606 118.700 -0.182 0.000 2.790 97 N HA 0.141 4.881 4.740 -0.000 0.000 0.256 97 N C -2.232 173.141 175.510 -0.228 0.000 1.409 97 N CA -1.020 51.912 53.050 -0.197 0.000 0.799 97 N CB 1.837 40.223 38.487 -0.168 0.000 1.170 97 N HN 0.029 nan 8.380 nan 0.000 0.507 98 P HA -0.064 nan 4.420 nan 0.000 0.228 98 P C 0.340 177.483 177.300 -0.261 0.000 1.151 98 P CA 1.225 64.155 63.100 -0.284 0.000 0.770 98 P CB 0.115 31.616 31.700 -0.331 0.000 0.786 99 H N -1.873 117.045 119.070 -0.253 0.000 2.517 99 H HA 0.242 4.798 4.556 -0.000 0.000 0.282 99 H C 0.384 175.484 175.328 -0.379 0.000 1.023 99 H CA -0.527 55.223 56.048 -0.496 0.000 1.169 99 H CB -0.082 29.350 29.762 -0.550 0.000 1.454 99 H HN 0.086 nan 8.280 nan 0.000 0.556 100 L N 1.210 122.359 121.223 -0.122 0.000 2.307 100 L HA 0.142 4.481 4.340 -0.000 0.000 0.284 100 L C 0.918 177.759 176.870 -0.047 0.000 1.023 100 L CA -0.339 54.458 54.840 -0.072 0.000 0.810 100 L CB 2.393 44.396 42.059 -0.094 0.000 1.231 100 L HN 0.308 nan 8.230 nan 0.000 0.423 101 L N 2.053 123.284 121.223 0.013 0.000 2.156 101 L HA 0.118 4.458 4.340 -0.000 0.000 0.208 101 L C 0.727 177.586 176.870 -0.018 0.000 1.095 101 L CA 0.884 55.746 54.840 0.037 0.000 0.770 101 L CB 0.267 42.394 42.059 0.113 0.000 0.914 101 L HN 0.801 nan 8.230 nan 0.000 0.439 102 G N -1.477 107.303 108.800 -0.034 0.000 2.632 102 G HA2 0.410 4.370 3.960 -0.000 0.000 0.292 102 G HA3 0.410 4.370 3.960 -0.000 0.000 0.292 102 G C -1.146 173.658 174.900 -0.161 0.000 1.465 102 G CA -0.060 44.936 45.100 -0.174 0.000 0.824 102 G HN -0.003 nan 8.290 nan 0.000 0.509 103 T N -1.609 112.834 114.554 -0.185 0.000 2.942 103 T HA 0.885 5.235 4.350 -0.000 0.000 0.289 103 T C -0.712 173.952 174.700 -0.061 0.000 1.044 103 T CA -0.780 61.177 62.100 -0.238 0.000 1.023 103 T CB 1.944 70.703 68.868 -0.182 0.000 1.123 103 T HN 1.847 nan 8.240 nan 0.000 0.512 104 Y N -2.145 118.148 120.300 -0.012 0.000 2.732 104 Y HA 0.773 5.323 4.550 -0.000 0.000 0.342 104 Y C -1.977 173.820 175.900 -0.173 0.000 1.203 104 Y CA -1.643 56.431 58.100 -0.043 0.000 1.092 104 Y CB 0.510 39.023 38.460 0.089 0.000 1.345 104 Y HN 0.734 nan 8.280 nan 0.000 0.458 105 V N 0.986 120.885 119.914 -0.025 0.000 2.971 105 V HA 0.963 5.083 4.120 -0.000 0.000 0.309 105 V C -1.303 174.574 176.094 -0.361 0.000 1.130 105 V CA -0.272 61.879 62.300 -0.248 0.000 0.964 105 V CB 1.917 33.509 31.823 -0.384 0.000 1.029 105 V HN 1.564 nan 8.190 nan 0.000 0.427 106 A N 5.021 127.556 122.820 -0.474 0.000 2.374 106 A HA 0.912 5.232 4.320 -0.000 0.000 0.305 106 A C -1.523 175.758 177.584 -0.504 0.000 1.053 106 A CA -0.349 51.473 52.037 -0.357 0.000 0.726 106 A CB 1.153 20.064 19.000 -0.149 0.000 1.229 106 A HN 0.660 nan 8.150 nan 0.000 0.431 107 F N 1.223 121.199 119.950 0.042 0.000 2.508 107 F HA 0.402 4.929 4.527 -0.000 0.000 0.325 107 F C 0.775 176.753 175.800 0.298 0.000 1.090 107 F CA -0.534 57.557 58.000 0.152 0.000 0.945 107 F CB 1.574 40.692 39.000 0.196 0.000 1.156 107 F HN 0.529 nan 8.300 nan 0.000 0.463 108 E N 2.604 123.131 120.200 0.546 0.000 2.492 108 E HA -0.013 4.336 4.350 -0.000 0.000 0.266 108 E C -2.330 174.493 176.600 0.372 0.000 1.047 108 E CA -1.142 55.539 56.400 0.469 0.000 0.968 108 E CB -0.060 29.913 29.700 0.455 0.000 0.960 108 E HN 0.160 nan 8.360 nan 0.000 0.452 109 P HA -0.058 nan 4.420 nan 0.000 0.265 109 P C -0.393 177.032 177.300 0.208 0.000 1.193 109 P CA 0.323 63.567 63.100 0.241 0.000 0.765 109 P CB 0.328 32.141 31.700 0.188 0.000 0.823 110 D N 1.369 121.886 120.400 0.195 0.000 2.751 110 D HA -0.223 4.417 4.640 -0.000 0.000 0.233 110 D C 0.658 177.037 176.300 0.132 0.000 1.149 110 D CA 1.325 55.410 54.000 0.140 0.000 0.682 110 D CB -0.939 39.919 40.800 0.097 0.000 1.068 110 D HN 0.500 nan 8.370 nan 0.000 0.429 111 A N -1.185 121.752 122.820 0.194 0.000 2.303 111 A HA 0.280 4.600 4.320 -0.000 0.000 0.217 111 A C 1.389 179.000 177.584 0.044 0.000 1.205 111 A CA 0.118 52.280 52.037 0.209 0.000 0.875 111 A CB 0.125 19.360 19.000 0.392 0.000 0.910 111 A HN 0.371 nan 8.150 nan 0.000 0.501 112 F N 0.680 120.426 119.950 -0.340 0.000 2.478 112 F HA 0.105 4.632 4.527 -0.000 0.000 0.260 112 F C 1.579 177.170 175.800 -0.348 0.000 0.974 112 F CA 0.682 58.247 58.000 -0.725 0.000 1.075 112 F CB 0.457 38.832 39.000 -1.043 0.000 1.165 112 F HN 0.236 nan 8.300 nan 0.000 0.692 113 D N -0.334 119.619 120.400 -0.744 0.000 2.367 113 D HA 0.158 4.798 4.640 -0.000 0.000 0.207 113 D C 1.484 177.620 176.300 -0.274 0.000 1.034 113 D CA 0.865 54.477 54.000 -0.647 0.000 0.861 113 D CB -0.088 40.341 40.800 -0.618 0.000 0.943 113 D HN 0.584 nan 8.370 nan 0.000 0.515 114 G N 1.022 109.738 108.800 -0.141 0.000 2.176 114 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.252 114 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.252 114 G C 0.297 175.184 174.900 -0.022 0.000 1.024 114 G CA 0.374 45.445 45.100 -0.049 0.000 0.755 114 G HN 0.481 nan 8.290 nan 0.000 0.507 115 K N -0.358 120.047 120.400 0.008 0.000 2.792 115 K HA 0.234 4.554 4.320 -0.000 0.000 0.207 115 K C 0.772 177.421 176.600 0.082 0.000 1.103 115 K CA -0.294 56.001 56.287 0.013 0.000 1.048 115 K CB 0.692 33.175 32.500 -0.028 0.000 0.777 115 K HN 0.032 nan 8.250 nan 0.000 0.468 116 D N 2.235 122.712 120.400 0.128 0.000 2.200 116 D HA -0.271 4.369 4.640 -0.000 0.000 0.192 116 D C 1.885 178.263 176.300 0.130 0.000 1.008 116 D CA 1.914 56.026 54.000 0.186 0.000 0.872 116 D CB 0.036 40.942 40.800 0.177 0.000 0.923 116 D HN 0.403 nan 8.370 nan 0.000 0.447 117 A N 0.921 123.771 122.820 0.050 0.000 1.883 117 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 117 A C 1.987 179.525 177.584 -0.077 0.000 1.186 117 A CA 1.739 53.776 52.037 0.000 0.000 0.624 117 A CB -0.638 18.352 19.000 -0.017 0.000 0.822 117 A HN 0.293 nan 8.150 nan 0.000 0.444 118 E N -2.028 118.057 120.200 -0.191 0.000 2.396 118 E HA -0.188 4.162 4.350 -0.000 0.000 0.200 118 E C 0.794 177.037 176.600 -0.594 0.000 1.023 118 E CA 1.199 57.344 56.400 -0.424 0.000 0.857 118 E CB -0.199 29.126 29.700 -0.624 0.000 0.775 118 E HN 0.911 nan 8.360 nan 0.000 0.525 119 Y N -0.970 119.266 120.300 -0.108 0.000 2.432 119 Y HA 0.067 4.617 4.550 -0.000 0.000 0.252 119 Y C 1.025 176.843 175.900 -0.136 0.000 1.097 119 Y CA -0.426 57.541 58.100 -0.221 0.000 1.250 119 Y CB 1.046 39.245 38.460 -0.436 0.000 1.245 119 Y HN -0.217 nan 8.280 nan 0.000 0.522 120 T N 2.916 117.517 114.554 0.079 0.000 2.474 120 T HA -0.187 4.163 4.350 -0.000 0.000 0.231 120 T C 0.713 175.463 174.700 0.084 0.000 1.125 120 T CA 1.404 63.560 62.100 0.094 0.000 1.828 120 T CB -0.920 67.983 68.868 0.058 0.000 1.108 120 T HN 0.635 nan 8.240 nan 0.000 0.479 121 N N 1.163 119.939 118.700 0.126 0.000 3.049 121 N HA -0.149 4.591 4.740 -0.000 0.000 0.226 121 N C -0.013 175.561 175.510 0.106 0.000 0.952 121 N CA 0.989 54.105 53.050 0.110 0.000 0.986 121 N CB -1.405 37.125 38.487 0.071 0.000 1.073 121 N HN 0.801 nan 8.380 nan 0.000 0.553 122 S N 0.619 116.388 115.700 0.115 0.000 2.669 122 S HA 0.609 5.079 4.470 -0.000 0.000 0.270 122 S C -2.502 172.203 174.600 0.175 0.000 1.225 122 S CA -0.946 57.322 58.200 0.113 0.000 0.991 122 S CB 1.516 64.775 63.200 0.098 0.000 0.987 122 S HN 0.030 nan 8.310 nan 0.000 0.552 123 P HA 0.158 nan 4.420 nan 0.000 0.258 123 P C 0.541 177.957 177.300 0.193 0.000 1.172 123 P CA 1.454 64.630 63.100 0.126 0.000 0.762 123 P CB 0.228 31.981 31.700 0.089 0.000 0.764 124 A N 1.912 124.799 122.820 0.112 0.000 3.384 124 A HA -0.217 4.103 4.320 -0.000 0.000 0.260 124 A C 0.002 177.569 177.584 -0.029 0.000 1.168 124 A CA 1.096 53.144 52.037 0.018 0.000 1.253 124 A CB -2.841 16.136 19.000 -0.038 0.000 1.122 124 A HN 0.719 nan 8.150 nan 0.000 0.934 125 H N 0.018 119.129 119.070 0.069 0.000 2.737 125 H HA 0.658 5.214 4.556 -0.000 0.000 0.358 125 H C 0.256 175.638 175.328 0.090 0.000 1.187 125 H CA -0.198 55.909 56.048 0.098 0.000 1.221 125 H CB 0.890 30.739 29.762 0.144 0.000 1.799 125 H HN 0.600 nan 8.280 nan 0.000 0.568 126 D N -1.053 119.485 120.400 0.231 0.000 2.712 126 D HA 0.245 4.885 4.640 -0.000 0.000 0.252 126 D C 1.605 178.007 176.300 0.170 0.000 1.123 126 D CA -0.352 53.749 54.000 0.170 0.000 1.109 126 D CB -0.288 40.603 40.800 0.152 0.000 1.313 126 D HN 0.593 nan 8.370 nan 0.000 0.629 127 G N -0.385 108.494 108.800 0.131 0.000 2.833 127 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.226 127 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.226 127 G C 1.484 176.468 174.900 0.141 0.000 1.228 127 G CA 3.425 48.593 45.100 0.113 0.000 0.779 127 G HN 0.866 nan 8.290 nan 0.000 0.651 128 T N -0.865 113.796 114.554 0.178 0.000 2.822 128 T HA 0.145 4.495 4.350 -0.000 0.000 0.270 128 T C 2.144 176.969 174.700 0.207 0.000 1.064 128 T CA 1.564 63.782 62.100 0.196 0.000 1.131 128 T CB -0.810 68.220 68.868 0.270 0.000 0.858 128 T HN 1.973 nan 8.240 nan 0.000 0.483 129 G N 1.712 110.654 108.800 0.236 0.000 2.225 129 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.267 129 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.267 129 G C 0.178 175.295 174.900 0.362 0.000 1.024 129 G CA 0.319 45.591 45.100 0.286 0.000 0.784 129 G HN 0.752 nan 8.290 nan 0.000 0.507 130 R N -1.355 119.339 120.500 0.324 0.000 2.637 130 R HA 0.408 4.748 4.340 -0.000 0.000 0.269 130 R C -0.039 176.510 176.300 0.416 0.000 1.089 130 R CA -0.685 55.612 56.100 0.328 0.000 1.177 130 R CB 0.378 30.812 30.300 0.223 0.000 1.091 130 R HN 0.104 nan 8.270 nan 0.000 0.540 131 F N 2.468 122.561 119.950 0.238 0.000 2.434 131 F HA 0.158 4.684 4.527 -0.000 0.000 0.358 131 F C 0.255 176.083 175.800 0.047 0.000 1.136 131 F CA -0.798 57.287 58.000 0.142 0.000 1.157 131 F CB 0.375 39.495 39.000 0.199 0.000 1.167 131 F HN 0.186 nan 8.300 nan 0.000 0.539 132 V N 4.357 124.111 119.914 -0.266 0.000 3.214 132 V HA 0.381 4.501 4.120 -0.000 0.000 0.433 132 V C -3.097 172.777 176.094 -0.367 0.000 1.469 132 V CA -1.226 60.853 62.300 -0.369 0.000 1.825 132 V CB 0.181 31.724 31.823 -0.466 0.000 1.245 132 V HN 0.439 nan 8.190 nan 0.000 0.637 133 P HA 0.342 nan 4.420 nan 0.000 0.285 133 P C -1.248 176.012 177.300 -0.067 0.000 1.259 133 P CA -0.038 62.881 63.100 -0.301 0.000 0.794 133 P CB 0.849 32.338 31.700 -0.351 0.000 0.940 134 Y N 2.773 122.958 120.300 -0.192 0.000 2.686 134 Y HA 0.382 4.932 4.550 -0.000 0.000 0.331 134 Y C -0.696 175.159 175.900 -0.076 0.000 0.996 134 Y CA -1.126 56.930 58.100 -0.073 0.000 1.293 134 Y CB 0.463 38.873 38.460 -0.084 0.000 1.092 134 Y HN 0.354 nan 8.280 nan 0.000 0.524 135 W N 6.147 127.273 121.300 -0.290 0.000 2.216 135 W HA 0.235 4.895 4.660 -0.000 0.000 0.326 135 W C -0.361 175.807 176.519 -0.585 0.000 1.319 135 W CA 0.447 57.596 57.345 -0.327 0.000 1.213 135 W CB 0.763 30.098 29.460 -0.209 0.000 1.171 135 W HN 0.711 nan 8.180 nan 0.000 0.557 136 N N 0.208 118.845 118.700 -0.104 0.000 2.935 136 N HA 0.244 4.984 4.740 -0.000 0.000 0.248 136 N C -1.335 174.171 175.510 -0.006 0.000 1.276 136 N CA -1.092 51.828 53.050 -0.217 0.000 0.906 136 N CB 1.243 39.421 38.487 -0.516 0.000 1.564 136 N HN 0.292 nan 8.380 nan 0.000 0.500 137 K N 0.793 121.196 120.400 0.005 0.000 2.684 137 K HA 0.234 4.554 4.320 -0.000 0.000 0.215 137 K C 0.684 177.319 176.600 0.059 0.000 1.073 137 K CA -0.181 56.130 56.287 0.041 0.000 1.197 137 K CB -0.080 32.436 32.500 0.026 0.000 0.955 137 K HN 0.552 nan 8.250 nan 0.000 0.473 138 M N 1.562 121.204 119.600 0.071 0.000 2.346 138 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 138 M C -0.759 175.593 176.300 0.087 0.000 1.064 138 M CA 1.539 56.902 55.300 0.104 0.000 1.083 138 M CB 0.118 32.814 32.600 0.159 0.000 1.399 138 M HN 0.182 nan 8.290 nan 0.000 0.435 139 N N -0.755 117.986 118.700 0.069 0.000 2.581 139 N HA 0.481 5.221 4.740 -0.000 0.000 0.279 139 N C 0.115 175.658 175.510 0.054 0.000 1.124 139 N CA 0.018 53.105 53.050 0.061 0.000 0.833 139 N CB 0.757 39.276 38.487 0.052 0.000 1.338 139 N HN 0.188 nan 8.380 nan 0.000 0.533 140 G N 0.942 109.775 108.800 0.055 0.000 5.218 140 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.342 140 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.342 140 G C 0.425 175.353 174.900 0.047 0.000 1.391 140 G CA 1.106 46.235 45.100 0.048 0.000 1.096 140 G HN 0.966 nan 8.290 nan 0.000 0.831 141 T N 0.555 115.139 114.554 0.050 0.000 2.847 141 T HA 0.673 5.023 4.350 -0.000 0.000 0.279 141 T C 0.274 175.022 174.700 0.081 0.000 0.984 141 T CA 0.754 62.888 62.100 0.058 0.000 0.988 141 T CB 1.254 70.156 68.868 0.056 0.000 1.040 141 T HN 1.793 nan 8.240 nan 0.000 0.528 142 A N 2.726 125.615 122.820 0.115 0.000 2.280 142 A HA 0.651 4.971 4.320 -0.000 0.000 0.320 142 A C 0.242 178.071 177.584 0.408 0.000 1.366 142 A CA -0.484 51.677 52.037 0.207 0.000 0.938 142 A CB -0.102 18.985 19.000 0.145 0.000 1.157 142 A HN 1.175 nan 8.150 nan 0.000 0.536 143 S N 1.160 117.015 115.700 0.258 0.000 2.651 143 S HA 0.737 5.207 4.470 -0.000 0.000 0.279 143 S C -0.844 173.363 174.600 -0.655 0.000 1.148 143 S CA -0.638 57.499 58.200 -0.105 0.000 0.837 143 S CB 1.319 64.466 63.200 -0.089 0.000 1.138 143 S HN 1.448 nan 8.310 nan 0.000 0.478 144 V N 0.415 119.630 119.914 -1.164 0.000 2.612 144 V HA 0.919 5.039 4.120 -0.000 0.000 0.301 144 V C -0.059 175.777 176.094 -0.430 0.000 1.046 144 V CA 0.178 61.868 62.300 -1.016 0.000 0.946 144 V CB 1.006 31.966 31.823 -1.438 0.000 1.003 144 V HN 1.622 nan 8.190 nan 0.000 0.459 145 A N 7.137 129.812 122.820 -0.242 0.000 2.609 145 A HA 0.962 5.282 4.320 -0.000 0.000 0.291 145 A C -3.151 174.418 177.584 -0.026 0.000 1.096 145 A CA -1.421 50.566 52.037 -0.083 0.000 0.684 145 A CB 2.214 21.213 19.000 -0.001 0.000 1.282 145 A HN 0.635 nan 8.150 nan 0.000 0.412 146 P HA 0.356 nan 4.420 nan 0.000 0.279 146 P C -0.583 176.737 177.300 0.034 0.000 1.252 146 P CA -0.359 62.728 63.100 -0.022 0.000 0.811 146 P CB 0.670 32.369 31.700 -0.001 0.000 1.035 147 L N 2.434 123.638 121.223 -0.033 0.000 2.638 147 L HA 0.067 4.407 4.340 -0.000 0.000 0.273 147 L C 0.581 177.611 176.870 0.266 0.000 1.147 147 L CA -0.060 54.784 54.840 0.006 0.000 0.941 147 L CB -0.501 41.485 42.059 -0.122 0.000 1.251 147 L HN 0.215 nan 8.230 nan 0.000 0.479 148 L N 6.089 127.455 121.223 0.238 0.000 2.369 148 L HA 0.161 4.501 4.340 -0.000 0.000 0.279 148 L C 0.240 177.141 176.870 0.052 0.000 1.108 148 L CA -0.264 54.536 54.840 -0.068 0.000 0.852 148 L CB -0.034 41.738 42.059 -0.478 0.000 1.169 148 L HN 0.726 nan 8.230 nan 0.000 0.452 149 H N 1.547 120.703 119.070 0.142 0.000 3.063 149 H HA -0.161 4.395 4.556 -0.000 0.000 0.242 149 H C 0.790 176.019 175.328 -0.166 0.000 1.243 149 H CA 0.721 56.714 56.048 -0.091 0.000 1.096 149 H CB -2.167 27.592 29.762 -0.004 0.000 1.232 149 H HN 0.813 nan 8.280 nan 0.000 0.335 150 Y N -0.446 119.854 120.300 0.000 0.000 2.738 150 Y HA -0.013 4.537 4.550 -0.000 0.000 0.293 150 Y C 1.134 176.791 175.900 -0.404 0.000 1.156 150 Y CA 0.839 58.835 58.100 -0.173 0.000 1.410 150 Y CB 0.006 38.473 38.460 0.011 0.000 0.966 150 Y HN 0.024 nan 8.280 nan 0.000 0.568 151 D N -0.503 119.620 120.400 -0.463 0.000 2.469 151 D HA 0.088 4.727 4.640 -0.000 0.000 0.215 151 D C 1.057 177.201 176.300 -0.260 0.000 1.154 151 D CA 0.757 54.516 54.000 -0.401 0.000 0.832 151 D CB 0.576 41.110 40.800 -0.443 0.000 1.008 151 D HN 0.469 nan 8.370 nan 0.000 0.506 152 S N -2.151 113.414 115.700 -0.226 0.000 2.700 152 S HA 0.154 4.624 4.470 -0.000 0.000 0.272 152 S C 0.613 175.095 174.600 -0.196 0.000 1.052 152 S CA -0.395 57.692 58.200 -0.189 0.000 1.317 152 S CB 0.846 63.936 63.200 -0.183 0.000 1.212 152 S HN -0.124 nan 8.310 nan 0.000 0.675 153 S N 2.198 117.740 115.700 -0.263 0.000 2.499 153 S HA 0.341 4.811 4.470 -0.000 0.000 0.279 153 S C 0.514 174.876 174.600 -0.397 0.000 1.219 153 S CA -0.340 57.654 58.200 -0.344 0.000 1.062 153 S CB 1.069 64.024 63.200 -0.408 0.000 0.978 153 S HN 0.259 nan 8.310 nan 0.000 0.489 154 D N 1.775 122.004 120.400 -0.284 0.000 2.200 154 D HA -0.226 4.414 4.640 -0.000 0.000 0.192 154 D C 1.574 177.788 176.300 -0.144 0.000 1.008 154 D CA 2.119 56.005 54.000 -0.190 0.000 0.872 154 D CB -0.229 40.462 40.800 -0.182 0.000 0.923 154 D HN 0.853 nan 8.370 nan 0.000 0.447 155 Y N -1.437 118.760 120.300 -0.172 0.000 2.181 155 Y HA -0.180 4.370 4.550 -0.000 0.000 0.288 155 Y C 2.230 178.130 175.900 -0.000 0.000 1.146 155 Y CA 1.068 59.109 58.100 -0.099 0.000 1.164 155 Y CB -1.241 37.124 38.460 -0.158 0.000 0.982 155 Y HN 0.147 nan 8.280 nan 0.000 0.515 156 Y N 0.911 120.958 120.300 -0.422 0.000 2.176 156 Y HA -0.159 4.391 4.550 -0.000 0.000 0.291 156 Y C 2.545 178.402 175.900 -0.072 0.000 1.122 156 Y CA 1.411 59.426 58.100 -0.141 0.000 1.128 156 Y CB -0.133 38.186 38.460 -0.235 0.000 1.005 156 Y HN 0.062 nan 8.280 nan 0.000 0.509 157 Q N 0.652 120.522 119.800 0.116 0.000 2.002 157 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 157 Q C 2.357 178.375 176.000 0.030 0.000 0.988 157 Q CA 2.062 57.895 55.803 0.050 0.000 0.843 157 Q CB -0.984 27.719 28.738 -0.059 0.000 0.908 157 Q HN 0.558 nan 8.270 nan 0.000 0.420 158 L N 0.423 121.654 121.223 0.012 0.000 2.083 158 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 158 L C -0.477 176.415 176.870 0.036 0.000 1.083 158 L CA 1.126 55.977 54.840 0.017 0.000 0.752 158 L CB -1.946 40.127 42.059 0.023 0.000 0.899 158 L HN 0.184 nan 8.230 nan 0.000 0.433 159 P HA -0.181 nan 4.420 nan 0.000 0.215 159 P C 1.510 178.863 177.300 0.089 0.000 1.157 159 P CA 1.242 64.397 63.100 0.091 0.000 0.859 159 P CB -0.041 31.722 31.700 0.105 0.000 0.786 160 K N -0.189 120.236 120.400 0.042 0.000 2.283 160 K HA -0.033 4.287 4.320 -0.000 0.000 0.202 160 K C 1.744 178.187 176.600 -0.261 0.000 1.048 160 K CA 1.081 57.179 56.287 -0.315 0.000 0.948 160 K CB -0.340 31.903 32.500 -0.428 0.000 0.742 160 K HN -0.038 nan 8.250 nan 0.000 0.458 161 A N 0.794 123.554 122.820 -0.100 0.000 1.843 161 A HA -0.107 4.212 4.320 -0.000 0.000 0.213 161 A C 2.161 179.725 177.584 -0.034 0.000 1.202 161 A CA 2.010 54.005 52.037 -0.070 0.000 0.607 161 A CB -0.942 18.035 19.000 -0.039 0.000 0.847 161 A HN 0.534 nan 8.150 nan 0.000 0.445 162 T N -2.347 112.206 114.554 -0.000 0.000 3.043 162 T HA 0.078 4.428 4.350 -0.000 0.000 0.263 162 T C 0.291 175.017 174.700 0.043 0.000 1.094 162 T CA 0.767 62.880 62.100 0.022 0.000 1.127 162 T CB -0.540 68.348 68.868 0.035 0.000 0.905 162 T HN 0.602 nan 8.240 nan 0.000 0.490 163 E N 1.495 121.733 120.200 0.063 0.000 2.222 163 E HA -0.141 4.209 4.350 -0.000 0.000 0.189 163 E C -0.900 175.761 176.600 0.101 0.000 1.415 163 E CA 0.167 56.643 56.400 0.127 0.000 0.689 163 E CB -0.913 28.869 29.700 0.138 0.000 1.107 163 E HN 0.424 nan 8.360 nan 0.000 0.350 164 K N 1.225 121.679 120.400 0.090 0.000 2.557 164 K HA 0.204 4.524 4.320 -0.000 0.000 0.261 164 K C -0.772 175.870 176.600 0.071 0.000 0.932 164 K CA -0.928 55.402 56.287 0.071 0.000 0.829 164 K CB 1.492 34.028 32.500 0.060 0.000 1.358 164 K HN -0.026 nan 8.250 nan 0.000 0.430 165 D N 0.909 121.347 120.400 0.064 0.000 2.563 165 D HA 0.093 4.733 4.640 -0.000 0.000 0.229 165 D C -0.146 176.196 176.300 0.071 0.000 1.159 165 D CA 0.552 54.592 54.000 0.067 0.000 0.869 165 D CB 0.609 41.446 40.800 0.062 0.000 1.203 165 D HN 0.038 nan 8.370 nan 0.000 0.478 166 V N 1.726 121.687 119.914 0.078 0.000 2.969 166 V HA 0.176 4.296 4.120 -0.000 0.000 0.304 166 V C -1.094 175.031 176.094 0.052 0.000 1.192 166 V CA -0.951 61.392 62.300 0.071 0.000 0.962 166 V CB 2.417 34.287 31.823 0.078 0.000 1.045 166 V HN 0.345 nan 8.190 nan 0.000 0.428 167 L N 5.317 126.546 121.223 0.010 0.000 2.313 167 L HA 0.627 4.966 4.340 -0.000 0.000 0.273 167 L C 0.514 177.403 176.870 0.032 0.000 1.028 167 L CA 0.072 54.842 54.840 -0.118 0.000 0.871 167 L CB 1.022 42.902 42.059 -0.299 0.000 1.242 167 L HN 0.909 nan 8.230 nan 0.000 0.434 168 T N 1.543 116.148 114.554 0.085 0.000 2.903 168 T HA 0.172 4.522 4.350 -0.000 0.000 0.314 168 T C 0.455 175.331 174.700 0.294 0.000 1.078 168 T CA -0.358 61.847 62.100 0.176 0.000 1.114 168 T CB 0.353 69.324 68.868 0.172 0.000 0.987 168 T HN 0.635 nan 8.240 nan 0.000 0.548 169 E N 2.861 123.213 120.200 0.254 0.000 2.425 169 E HA 0.197 4.547 4.350 -0.000 0.000 0.258 169 E C -2.057 174.760 176.600 0.361 0.000 1.151 169 E CA -1.651 54.896 56.400 0.245 0.000 0.958 169 E CB -0.005 29.781 29.700 0.142 0.000 0.968 169 E HN 0.610 nan 8.360 nan 0.000 0.451 170 P HA 0.052 nan 4.420 nan 0.000 0.271 170 P C -0.977 176.627 177.300 0.508 0.000 1.216 170 P CA 0.356 63.671 63.100 0.358 0.000 0.776 170 P CB 0.191 32.019 31.700 0.213 0.000 0.881 171 Y N 0.261 120.757 120.300 0.327 0.000 2.705 171 Y HA 0.679 5.229 4.550 -0.000 0.000 0.332 171 Y C -0.975 175.157 175.900 0.385 0.000 1.157 171 Y CA -1.856 56.445 58.100 0.334 0.000 1.091 171 Y CB 0.501 39.113 38.460 0.254 0.000 1.301 171 Y HN 0.184 nan 8.280 nan 0.000 0.488 172 F N 2.003 122.015 119.950 0.103 0.000 2.739 172 F HA 0.385 4.911 4.527 -0.000 0.000 0.345 172 F C -0.971 174.768 175.800 -0.102 0.000 1.373 172 F CA -1.896 55.932 58.000 -0.287 0.000 1.160 172 F CB -0.658 38.008 39.000 -0.557 0.000 1.137 172 F HN 0.545 nan 8.300 nan 0.000 0.524 173 Y N 2.068 122.241 120.300 -0.212 0.000 2.620 173 Y HA 0.166 4.716 4.550 -0.000 0.000 0.330 173 Y C 1.267 176.979 175.900 -0.313 0.000 1.186 173 Y CA 0.599 58.608 58.100 -0.153 0.000 1.467 173 Y CB 0.375 38.827 38.460 -0.012 0.000 1.262 173 Y HN 0.584 nan 8.280 nan 0.000 0.550 174 E N 4.296 124.150 120.200 -0.576 0.000 2.294 174 E HA -0.271 4.079 4.350 -0.000 0.000 0.228 174 E C 0.861 177.241 176.600 -0.368 0.000 1.253 174 E CA 1.391 57.511 56.400 -0.466 0.000 0.716 174 E CB -1.378 28.102 29.700 -0.367 0.000 1.184 174 E HN 1.179 nan 8.360 nan 0.000 0.374 175 G N -2.318 106.073 108.800 -0.681 0.000 2.175 175 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 175 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 175 G C 0.155 174.945 174.900 -0.184 0.000 0.982 175 G CA -0.033 44.768 45.100 -0.499 0.000 0.641 175 G HN 0.634 nan 8.290 nan 0.000 0.527 176 V N 0.352 120.144 119.914 -0.204 0.000 2.876 176 V HA 0.735 4.855 4.120 -0.000 0.000 0.312 176 V C -0.432 175.776 176.094 0.189 0.000 1.085 176 V CA -1.079 61.303 62.300 0.137 0.000 0.945 176 V CB 1.887 33.796 31.823 0.143 0.000 1.017 176 V HN 0.218 nan 8.190 nan 0.000 0.428 177 F N 6.060 126.225 119.950 0.358 0.000 2.410 177 F HA 0.701 5.228 4.527 -0.000 0.000 0.348 177 F C 0.508 176.358 175.800 0.083 0.000 1.106 177 F CA 0.027 58.166 58.000 0.232 0.000 1.163 177 F CB 1.237 40.323 39.000 0.142 0.000 1.129 177 F HN 0.515 nan 8.300 nan 0.000 0.516 178 M N 2.134 121.815 119.600 0.135 0.000 3.331 178 M HA 0.843 5.323 4.480 -0.000 0.000 0.281 178 M C -2.241 174.029 176.300 -0.051 0.000 1.338 178 M CA -0.837 54.471 55.300 0.014 0.000 0.827 178 M CB 2.387 34.941 32.600 -0.076 0.000 1.674 178 M HN 0.212 nan 8.290 nan 0.000 0.477 179 V N 0.677 120.629 119.914 0.064 0.000 2.969 179 V HA 0.637 4.757 4.120 -0.000 0.000 0.304 179 V C -1.295 174.910 176.094 0.184 0.000 1.192 179 V CA -0.343 62.073 62.300 0.192 0.000 0.962 179 V CB 2.669 34.606 31.823 0.189 0.000 1.045 179 V HN 0.940 nan 8.190 nan 0.000 0.428 180 S N 3.860 119.702 115.700 0.236 0.000 2.552 180 S HA 0.622 5.092 4.470 -0.000 0.000 0.314 180 S C -1.254 173.382 174.600 0.061 0.000 1.099 180 S CA -0.333 58.008 58.200 0.235 0.000 1.070 180 S CB 0.899 64.331 63.200 0.387 0.000 0.998 180 S HN 0.532 nan 8.310 nan 0.000 0.474 181 Y N 2.145 122.524 120.300 0.132 0.000 2.404 181 Y HA 0.470 5.019 4.550 -0.000 0.000 0.344 181 Y C 0.268 176.206 175.900 0.062 0.000 0.995 181 Y CA -0.404 57.734 58.100 0.063 0.000 1.201 181 Y CB 0.489 38.952 38.460 0.004 0.000 1.151 181 Y HN 0.277 nan 8.280 nan 0.000 0.517 182 V N 2.324 122.351 119.914 0.188 0.000 2.876 182 V HA 0.591 4.711 4.120 -0.000 0.000 0.312 182 V C -0.700 175.450 176.094 0.093 0.000 1.085 182 V CA -0.886 61.506 62.300 0.154 0.000 0.945 182 V CB 2.324 34.260 31.823 0.187 0.000 1.017 182 V HN 0.638 nan 8.190 nan 0.000 0.428 183 S N 4.409 120.136 115.700 0.046 0.000 2.614 183 S HA 0.638 5.107 4.470 -0.000 0.000 0.288 183 S C -2.968 171.617 174.600 -0.026 0.000 1.137 183 S CA -1.375 56.836 58.200 0.018 0.000 0.992 183 S CB 2.374 65.576 63.200 0.003 0.000 1.026 183 S HN 0.585 nan 8.310 nan 0.000 0.486 184 P HA 0.200 nan 4.420 nan 0.000 0.268 184 P C -0.607 176.629 177.300 -0.107 0.000 1.205 184 P CA -0.195 62.895 63.100 -0.016 0.000 0.771 184 P CB 0.291 32.070 31.700 0.133 0.000 0.858 185 I N 4.028 124.430 120.570 -0.281 0.000 2.276 185 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 185 I C 0.617 176.635 176.117 -0.166 0.000 1.109 185 I CA -0.355 60.812 61.300 -0.223 0.000 1.229 185 I CB 0.056 37.866 38.000 -0.315 0.000 1.452 185 I HN 0.119 nan 8.210 nan 0.000 0.497 186 M N 5.881 125.463 119.600 -0.031 0.000 2.151 186 M HA 0.285 4.765 4.480 -0.000 0.000 0.349 186 M C -0.118 176.219 176.300 0.062 0.000 1.284 186 M CA -0.089 55.235 55.300 0.039 0.000 1.173 186 M CB 0.396 33.040 32.600 0.074 0.000 1.469 186 M HN 0.352 nan 8.290 nan 0.000 0.439 187 K N 3.424 123.872 120.400 0.079 0.000 2.268 187 K HA 0.184 4.504 4.320 -0.000 0.000 0.276 187 K C -0.177 176.476 176.600 0.088 0.000 1.080 187 K CA -0.237 56.106 56.287 0.093 0.000 0.910 187 K CB 0.611 33.180 32.500 0.115 0.000 1.163 187 K HN 0.674 nan 8.250 nan 0.000 0.465 188 E N 2.161 122.405 120.200 0.074 0.000 2.194 188 E HA -0.326 4.024 4.350 -0.000 0.000 0.206 188 E C 0.519 177.164 176.600 0.075 0.000 1.712 188 E CA 0.427 56.867 56.400 0.066 0.000 0.709 188 E CB -1.799 27.935 29.700 0.057 0.000 0.986 188 E HN 0.983 nan 8.360 nan 0.000 0.310 189 G N 2.153 110.999 108.800 0.077 0.000 2.530 189 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.247 189 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.247 189 G C 0.161 175.130 174.900 0.115 0.000 1.067 189 G CA 0.822 45.973 45.100 0.085 0.000 0.650 189 G HN 0.590 nan 8.290 nan 0.000 0.531 190 E N 0.623 120.899 120.200 0.126 0.000 2.130 190 E HA 0.387 4.737 4.350 -0.000 0.000 0.284 190 E C 0.007 176.741 176.600 0.223 0.000 1.018 190 E CA -0.880 55.625 56.400 0.175 0.000 0.817 190 E CB 0.633 30.428 29.700 0.158 0.000 1.078 190 E HN 0.417 nan 8.360 nan 0.000 0.396 191 F N 2.459 122.462 119.950 0.090 0.000 2.571 191 F HA 0.106 4.633 4.527 -0.000 0.000 0.390 191 F C 0.745 176.626 175.800 0.135 0.000 1.043 191 F CA 0.028 58.084 58.000 0.094 0.000 1.164 191 F CB 0.650 39.698 39.000 0.079 0.000 1.049 191 F HN 0.457 nan 8.300 nan 0.000 0.552 192 A N 4.664 127.229 122.820 -0.426 0.000 2.343 192 A HA 0.672 4.992 4.320 -0.000 0.000 0.223 192 A C 0.943 178.326 177.584 -0.335 0.000 1.214 192 A CA 0.518 52.478 52.037 -0.129 0.000 0.900 192 A CB -0.454 18.658 19.000 0.186 0.000 0.942 192 A HN 1.328 nan 8.150 nan 0.000 0.507 193 G N -0.773 107.265 108.800 -1.270 0.000 2.398 193 G HA2 0.377 4.337 3.960 -0.000 0.000 0.251 193 G HA3 0.377 4.337 3.960 -0.000 0.000 0.251 193 G C -1.009 173.314 174.900 -0.961 0.000 1.277 193 G CA -0.145 44.373 45.100 -0.971 0.000 0.927 193 G HN 0.971 nan 8.290 nan 0.000 0.477 194 I N -2.218 117.912 120.570 -0.734 0.000 3.174 194 I HA 0.935 5.105 4.170 -0.000 0.000 0.313 194 I C 0.004 175.903 176.117 -0.363 0.000 1.155 194 I CA -1.013 60.019 61.300 -0.446 0.000 0.977 194 I CB 2.098 39.920 38.000 -0.296 0.000 1.248 194 I HN 1.239 nan 8.210 nan 0.000 0.453 195 G N 0.349 109.036 108.800 -0.190 0.000 2.519 195 G HA2 0.819 4.779 3.960 -0.000 0.000 0.307 195 G HA3 0.819 4.779 3.960 -0.000 0.000 0.307 195 G C -0.867 173.998 174.900 -0.058 0.000 1.266 195 G CA -0.634 44.387 45.100 -0.132 0.000 0.970 195 G HN 1.255 nan 8.290 nan 0.000 0.481 196 G N -1.618 107.050 108.800 -0.221 0.000 2.441 196 G HA2 0.721 4.681 3.960 -0.000 0.000 0.294 196 G HA3 0.721 4.681 3.960 -0.000 0.000 0.294 196 G C -1.316 172.973 174.900 -1.018 0.000 1.393 196 G CA 0.309 45.166 45.100 -0.405 0.000 0.796 196 G HN 1.892 nan 8.290 nan 0.000 0.494 197 V N -2.436 117.127 119.914 -0.586 0.000 2.971 197 V HA 0.876 4.996 4.120 -0.000 0.000 0.309 197 V C -1.739 174.347 176.094 -0.013 0.000 1.130 197 V CA -1.115 60.952 62.300 -0.388 0.000 0.964 197 V CB 2.213 33.918 31.823 -0.197 0.000 1.029 197 V HN 0.620 nan 8.190 nan 0.000 0.427 198 D N 1.612 122.067 120.400 0.091 0.000 2.342 198 D HA 0.784 5.424 4.640 -0.000 0.000 0.243 198 D C -0.887 175.537 176.300 0.206 0.000 1.019 198 D CA -0.230 53.913 54.000 0.239 0.000 0.864 198 D CB 2.287 43.279 40.800 0.320 0.000 1.315 198 D HN 0.614 nan 8.370 nan 0.000 0.468 199 V N 1.316 121.376 119.914 0.244 0.000 2.525 199 V HA 0.337 4.457 4.120 -0.000 0.000 0.299 199 V C 0.124 176.357 176.094 0.233 0.000 1.034 199 V CA -0.921 61.528 62.300 0.248 0.000 0.863 199 V CB 1.750 33.794 31.823 0.367 0.000 0.999 199 V HN 0.682 nan 8.190 nan 0.000 0.423 200 S N 5.349 121.184 115.700 0.225 0.000 2.580 200 S HA 0.380 4.850 4.470 -0.000 0.000 0.274 200 S C 1.058 175.812 174.600 0.256 0.000 1.329 200 S CA -0.560 57.777 58.200 0.227 0.000 1.036 200 S CB 0.762 64.089 63.200 0.212 0.000 0.919 200 S HN 0.578 nan 8.310 nan 0.000 0.515 201 L N 1.288 122.649 121.223 0.230 0.000 2.191 201 L HA -0.087 4.252 4.340 -0.000 0.000 0.212 201 L C 2.765 179.730 176.870 0.158 0.000 1.103 201 L CA 1.761 56.708 54.840 0.179 0.000 0.769 201 L CB -0.783 41.356 42.059 0.134 0.000 0.908 201 L HN 0.932 nan 8.230 nan 0.000 0.438 202 E N -0.003 120.313 120.200 0.193 0.000 2.209 202 E HA -0.286 4.064 4.350 -0.000 0.000 0.196 202 E C 2.099 178.803 176.600 0.175 0.000 0.993 202 E CA 1.333 57.834 56.400 0.168 0.000 0.819 202 E CB -0.088 29.720 29.700 0.181 0.000 0.745 202 E HN 0.497 nan 8.360 nan 0.000 0.477 203 Y N 0.098 120.453 120.300 0.093 0.000 2.262 203 Y HA -0.051 4.499 4.550 -0.000 0.000 0.295 203 Y C 1.950 177.889 175.900 0.065 0.000 1.121 203 Y CA 1.115 59.258 58.100 0.073 0.000 1.144 203 Y CB -0.315 38.194 38.460 0.081 0.000 1.043 203 Y HN -0.085 nan 8.280 nan 0.000 0.528 204 V N 0.970 120.860 119.914 -0.039 0.000 2.231 204 V HA -0.369 3.751 4.120 -0.000 0.000 0.248 204 V C 2.147 178.160 176.094 -0.134 0.000 1.054 204 V CA 2.465 64.708 62.300 -0.096 0.000 1.015 204 V CB -1.015 30.840 31.823 0.053 0.000 0.638 204 V HN 0.471 nan 8.190 nan 0.000 0.444 205 D N 0.009 120.377 120.400 -0.052 0.000 2.149 205 D HA -0.267 4.373 4.640 -0.000 0.000 0.198 205 D C 2.132 178.389 176.300 -0.071 0.000 0.990 205 D CA 1.689 55.661 54.000 -0.046 0.000 0.839 205 D CB -0.168 40.631 40.800 -0.002 0.000 0.948 205 D HN 0.649 nan 8.370 nan 0.000 0.460 206 E N -0.771 119.374 120.200 -0.093 0.000 2.150 206 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 206 E C 1.793 178.324 176.600 -0.116 0.000 0.985 206 E CA 0.995 57.344 56.400 -0.085 0.000 0.814 206 E CB 0.123 29.792 29.700 -0.051 0.000 0.752 206 E HN 0.226 nan 8.360 nan 0.000 0.466 207 V N -0.024 119.769 119.914 -0.201 0.000 2.300 207 V HA -0.149 3.970 4.120 -0.000 0.000 0.241 207 V C 2.337 178.469 176.094 0.063 0.000 1.034 207 V CA 1.191 63.447 62.300 -0.074 0.000 1.021 207 V CB -0.092 31.690 31.823 -0.068 0.000 0.662 207 V HN 0.199 nan 8.190 nan 0.000 0.458 208 V N 0.002 119.895 119.914 -0.035 0.000 2.343 208 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 208 V C 2.271 178.349 176.094 -0.027 0.000 1.051 208 V CA 2.166 64.417 62.300 -0.081 0.000 1.036 208 V CB -0.804 30.848 31.823 -0.285 0.000 0.654 208 V HN 0.532 nan 8.190 nan 0.000 0.451 209 S N -0.653 115.019 115.700 -0.045 0.000 2.723 209 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 209 S C 1.568 176.156 174.600 -0.020 0.000 0.967 209 S CA 0.622 58.792 58.200 -0.049 0.000 0.958 209 S CB -0.269 62.887 63.200 -0.072 0.000 0.778 209 S HN 0.516 nan 8.310 nan 0.000 0.537 210 K N 0.772 121.183 120.400 0.018 0.000 2.358 210 K HA 0.197 4.517 4.320 -0.000 0.000 0.197 210 K C 0.052 176.682 176.600 0.049 0.000 1.025 210 K CA 0.092 56.400 56.287 0.035 0.000 1.104 210 K CB 0.575 33.105 32.500 0.051 0.000 0.855 210 K HN 0.180 nan 8.250 nan 0.000 0.531 211 V N 2.137 122.074 119.914 0.039 0.000 2.614 211 V HA 0.162 4.282 4.120 -0.000 0.000 0.291 211 V C 0.430 176.543 176.094 0.033 0.000 1.049 211 V CA -0.046 62.250 62.300 -0.006 0.000 1.038 211 V CB 1.042 32.782 31.823 -0.138 0.000 0.980 211 V HN 0.160 nan 8.190 nan 0.000 0.481 212 R N 1.697 122.233 120.500 0.060 0.000 2.867 212 R HA 0.787 5.127 4.340 -0.000 0.000 0.268 212 R C -0.877 175.494 176.300 0.120 0.000 1.014 212 R CA -0.589 55.568 56.100 0.095 0.000 0.946 212 R CB 2.356 32.705 30.300 0.081 0.000 1.208 212 R HN 0.729 nan 8.270 nan 0.000 0.477 213 T N 0.786 115.434 114.554 0.157 0.000 2.942 213 T HA 0.461 4.811 4.350 -0.000 0.000 0.327 213 T C -0.763 174.125 174.700 0.313 0.000 1.360 213 T CA -0.367 61.849 62.100 0.192 0.000 1.055 213 T CB 0.325 69.346 68.868 0.254 0.000 1.261 213 T HN 0.463 nan 8.240 nan 0.000 0.485 214 F N 1.468 121.442 119.950 0.041 0.000 1.402 214 F HA -0.302 4.225 4.527 -0.000 0.000 0.075 214 F C 1.772 177.596 175.800 0.040 0.000 0.149 214 F CA 1.739 59.761 58.000 0.036 0.000 0.312 214 F CB -0.990 38.032 39.000 0.036 0.000 0.822 214 F HN 0.697 nan 8.300 nan 0.000 0.661 215 D N -0.898 119.678 120.400 0.293 0.000 2.144 215 D HA 0.009 4.649 4.640 -0.000 0.000 0.207 215 D C 1.859 178.243 176.300 0.141 0.000 0.970 215 D CA 2.386 56.483 54.000 0.162 0.000 0.853 215 D CB -0.574 40.303 40.800 0.128 0.000 1.007 215 D HN 0.627 nan 8.370 nan 0.000 0.469 216 T N -2.088 112.555 114.554 0.148 0.000 3.044 216 T HA 0.356 4.706 4.350 -0.000 0.000 0.260 216 T C 1.038 175.855 174.700 0.196 0.000 1.019 216 T CA -0.330 61.849 62.100 0.132 0.000 0.921 216 T CB 0.529 69.456 68.868 0.098 0.000 1.053 216 T HN 0.037 nan 8.240 nan 0.000 0.533 217 G N 1.253 110.176 108.800 0.205 0.000 2.614 217 G HA2 0.487 4.447 3.960 -0.000 0.000 0.239 217 G HA3 0.487 4.447 3.960 -0.000 0.000 0.239 217 G C -0.576 174.482 174.900 0.263 0.000 1.240 217 G CA -0.337 44.881 45.100 0.198 0.000 0.842 217 G HN 0.656 nan 8.290 nan 0.000 0.584 218 Y N -2.160 118.151 120.300 0.018 0.000 3.008 218 Y HA 0.803 5.353 4.550 -0.000 0.000 0.306 218 Y C -0.300 175.544 175.900 -0.093 0.000 1.643 218 Y CA -1.247 56.827 58.100 -0.043 0.000 1.087 218 Y CB 0.767 39.171 38.460 -0.094 0.000 1.760 218 Y HN 1.143 nan 8.280 nan 0.000 0.438 219 A N 0.510 123.316 122.820 -0.024 0.000 2.604 219 A HA 0.808 5.128 4.320 -0.000 0.000 0.295 219 A C -2.004 175.453 177.584 -0.212 0.000 1.067 219 A CA -0.477 51.336 52.037 -0.375 0.000 0.683 219 A CB 1.198 19.892 19.000 -0.509 0.000 1.281 219 A HN 1.321 nan 8.150 nan 0.000 0.407 220 F N -0.558 119.070 119.950 -0.537 0.000 2.608 220 F HA 0.793 5.320 4.527 -0.000 0.000 0.309 220 F C -0.503 175.014 175.800 -0.472 0.000 1.103 220 F CA -1.165 56.596 58.000 -0.399 0.000 0.954 220 F CB 1.319 40.193 39.000 -0.209 0.000 1.267 220 F HN 0.520 nan 8.300 nan 0.000 0.444 221 M N 2.352 121.824 119.600 -0.213 0.000 2.197 221 M HA 0.678 5.158 4.480 -0.000 0.000 0.305 221 M C -0.940 175.350 176.300 -0.016 0.000 1.162 221 M CA -0.957 54.248 55.300 -0.157 0.000 1.099 221 M CB 1.818 34.381 32.600 -0.063 0.000 1.430 221 M HN 0.620 nan 8.290 nan 0.000 0.481 222 V N 0.193 120.072 119.914 -0.059 0.000 3.048 222 V HA 0.278 4.398 4.120 -0.000 0.000 0.303 222 V C -0.226 175.652 176.094 -0.360 0.000 1.214 222 V CA -0.613 61.615 62.300 -0.120 0.000 0.984 222 V CB 2.680 34.447 31.823 -0.094 0.000 1.054 222 V HN 1.097 nan 8.190 nan 0.000 0.430 223 S N 2.855 118.225 115.700 -0.549 0.000 2.640 223 S HA 0.149 4.618 4.470 -0.000 0.000 0.262 223 S C 1.067 175.237 174.600 -0.716 0.000 1.232 223 S CA 0.684 58.155 58.200 -1.215 0.000 0.988 223 S CB 0.305 63.059 63.200 -0.744 0.000 1.034 223 S HN 0.880 nan 8.310 nan 0.000 0.569 224 N N 0.446 118.819 118.700 -0.545 0.000 2.289 224 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 224 N C 1.152 176.627 175.510 -0.059 0.000 1.016 224 N CA 1.304 54.313 53.050 -0.068 0.000 0.872 224 N CB -0.227 38.346 38.487 0.144 0.000 0.973 224 N HN 0.667 nan 8.380 nan 0.000 0.433 225 S N -1.835 113.816 115.700 -0.081 0.000 2.561 225 S HA 0.398 4.868 4.470 -0.000 0.000 0.245 225 S C 1.064 175.638 174.600 -0.044 0.000 1.001 225 S CA -0.150 58.037 58.200 -0.023 0.000 1.002 225 S CB -0.120 63.100 63.200 0.032 0.000 0.805 225 S HN 0.426 nan 8.310 nan 0.000 0.458 226 G N 0.872 109.594 108.800 -0.131 0.000 2.168 226 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 226 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 226 G C 0.105 174.961 174.900 -0.073 0.000 0.997 226 G CA 0.023 45.044 45.100 -0.132 0.000 0.708 226 G HN 0.883 nan 8.290 nan 0.000 0.520 227 V N 1.455 121.327 119.914 -0.071 0.000 2.557 227 V HA 0.095 4.215 4.120 -0.000 0.000 0.301 227 V C 1.663 177.716 176.094 -0.068 0.000 1.026 227 V CA 0.062 62.334 62.300 -0.048 0.000 1.137 227 V CB 0.633 32.425 31.823 -0.052 0.000 0.917 227 V HN 0.354 nan 8.190 nan 0.000 0.484 228 I N 5.294 125.847 120.570 -0.027 0.000 2.683 228 I HA -0.020 4.149 4.170 -0.000 0.000 0.286 228 I C 0.979 177.070 176.117 -0.042 0.000 1.175 228 I CA 0.391 61.681 61.300 -0.017 0.000 1.429 228 I CB 0.573 38.554 38.000 -0.032 0.000 1.371 228 I HN 0.621 nan 8.210 nan 0.000 0.569 229 L N 5.887 127.107 121.223 -0.005 0.000 2.693 229 L HA 0.183 4.523 4.340 -0.000 0.000 0.235 229 L C 0.353 177.223 176.870 -0.001 0.000 1.127 229 L CA 0.091 54.925 54.840 -0.010 0.000 0.914 229 L CB -0.140 41.936 42.059 0.027 0.000 1.193 229 L HN 0.788 nan 8.230 nan 0.000 0.502 230 S N -1.771 113.937 115.700 0.013 0.000 2.686 230 S HA 0.411 4.881 4.470 -0.000 0.000 0.273 230 S C -1.447 173.194 174.600 0.068 0.000 1.060 230 S CA -0.807 57.404 58.200 0.019 0.000 0.845 230 S CB 1.883 65.076 63.200 -0.012 0.000 1.086 230 S HN 0.169 nan 8.310 nan 0.000 0.461 231 H N 0.635 119.657 119.070 -0.080 0.000 3.156 231 H HA 0.276 4.832 4.556 -0.000 0.000 0.319 231 H C -2.945 172.302 175.328 -0.136 0.000 1.067 231 H CA -0.866 55.104 56.048 -0.130 0.000 1.417 231 H CB 2.157 31.766 29.762 -0.255 0.000 2.050 231 H HN 0.436 nan 8.280 nan 0.000 0.473 232 P HA -0.129 nan 4.420 nan 0.000 0.218 232 P C 1.074 178.287 177.300 -0.144 0.000 1.146 232 P CA 2.497 65.405 63.100 -0.321 0.000 0.813 232 P CB 0.332 31.712 31.700 -0.533 0.000 0.778 233 T N -8.188 106.387 114.554 0.035 0.000 3.051 233 T HA 0.100 4.450 4.350 -0.000 0.000 0.254 233 T C 0.505 175.333 174.700 0.213 0.000 0.916 233 T CA -0.078 62.109 62.100 0.145 0.000 0.894 233 T CB -0.560 68.400 68.868 0.153 0.000 1.251 233 T HN -0.053 nan 8.240 nan 0.000 0.517 234 H N 2.277 121.336 119.070 -0.019 0.000 2.482 234 H HA 0.498 5.054 4.556 -0.000 0.000 0.231 234 H C 1.058 176.344 175.328 -0.070 0.000 1.612 234 H CA -0.990 54.935 56.048 -0.205 0.000 1.279 234 H CB 0.765 30.092 29.762 -0.725 0.000 1.562 234 H HN 0.137 nan 8.280 nan 0.000 0.553 235 K N 0.742 121.188 120.400 0.076 0.000 2.281 235 K HA -0.126 4.194 4.320 -0.000 0.000 0.203 235 K C 0.379 177.036 176.600 0.095 0.000 1.046 235 K CA 0.990 57.321 56.287 0.073 0.000 0.938 235 K CB -0.003 32.524 32.500 0.046 0.000 0.737 235 K HN 0.592 nan 8.250 nan 0.000 0.458 236 D N -0.465 120.025 120.400 0.149 0.000 2.309 236 D HA -0.162 4.477 4.640 -0.000 0.000 0.212 236 D C 1.381 177.739 176.300 0.097 0.000 0.968 236 D CA 0.679 54.747 54.000 0.113 0.000 0.882 236 D CB -0.270 40.585 40.800 0.092 0.000 0.918 236 D HN 0.256 nan 8.370 nan 0.000 0.503 237 W N 1.030 122.250 121.300 -0.134 0.000 2.494 237 W HA 0.273 4.933 4.660 -0.000 0.000 0.286 237 W C 0.542 176.911 176.519 -0.250 0.000 1.218 237 W CA -0.538 56.703 57.345 -0.173 0.000 1.313 237 W CB -0.544 28.800 29.460 -0.192 0.000 1.105 237 W HN -0.152 nan 8.180 nan 0.000 0.561 238 I N 1.701 122.268 120.570 -0.006 0.000 2.906 238 I HA -0.017 4.153 4.170 -0.000 0.000 0.301 238 I C 1.721 177.495 176.117 -0.571 0.000 1.221 238 I CA 1.640 62.827 61.300 -0.188 0.000 1.435 238 I CB -0.510 37.410 38.000 -0.134 0.000 1.345 238 I HN 0.454 nan 8.210 nan 0.000 0.558 239 G N 4.644 113.084 108.800 -0.601 0.000 2.435 239 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.245 239 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.245 239 G C 1.286 175.869 174.900 -0.528 0.000 1.073 239 G CA 0.463 44.974 45.100 -0.982 0.000 0.638 239 G HN 0.542 nan 8.290 nan 0.000 0.521 240 K N 0.469 120.626 120.400 -0.405 0.000 2.054 240 K HA 0.217 4.537 4.320 -0.000 0.000 0.207 240 K C 1.400 177.904 176.600 -0.160 0.000 1.031 240 K CA 0.838 57.007 56.287 -0.197 0.000 0.952 240 K CB -0.373 32.006 32.500 -0.202 0.000 0.775 240 K HN 0.337 nan 8.250 nan 0.000 0.447 241 K N 2.034 122.326 120.400 -0.181 0.000 2.120 241 K HA 0.103 4.423 4.320 -0.000 0.000 0.245 241 K C 0.355 176.953 176.600 -0.002 0.000 1.024 241 K CA -0.119 56.069 56.287 -0.165 0.000 0.906 241 K CB 0.388 32.683 32.500 -0.342 0.000 1.051 241 K HN 0.326 nan 8.250 nan 0.000 0.491 242 D N -1.459 118.979 120.400 0.064 0.000 2.781 242 D HA 0.149 4.788 4.640 -0.000 0.000 0.295 242 D C 1.014 177.406 176.300 0.155 0.000 1.143 242 D CA -0.722 53.346 54.000 0.114 0.000 1.076 242 D CB 0.128 41.022 40.800 0.156 0.000 1.444 242 D HN 0.244 nan 8.370 nan 0.000 0.567 243 L N -0.727 120.521 121.223 0.042 0.000 2.191 243 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 243 L C 2.088 178.950 176.870 -0.013 0.000 1.103 243 L CA 1.039 55.849 54.840 -0.048 0.000 0.769 243 L CB -0.506 41.397 42.059 -0.260 0.000 0.908 243 L HN 0.371 nan 8.230 nan 0.000 0.438 244 Y N 0.465 120.799 120.300 0.057 0.000 2.070 244 Y HA -0.291 4.259 4.550 -0.000 0.000 0.280 244 Y C 2.027 177.968 175.900 0.069 0.000 1.148 244 Y CA 1.456 59.582 58.100 0.043 0.000 1.125 244 Y CB -0.835 37.627 38.460 0.002 0.000 0.975 244 Y HN 0.244 nan 8.280 nan 0.000 0.492 245 D N -0.689 119.847 120.400 0.227 0.000 2.417 245 D HA -0.148 4.492 4.640 -0.000 0.000 0.240 245 D C 0.302 176.743 176.300 0.235 0.000 1.062 245 D CA 0.763 54.830 54.000 0.111 0.000 0.959 245 D CB -0.660 40.094 40.800 -0.077 0.000 0.877 245 D HN 0.297 nan 8.370 nan 0.000 0.528 246 F N 0.293 120.317 119.950 0.123 0.000 2.855 246 F HA 0.452 4.979 4.527 -0.000 0.000 0.317 246 F C 0.834 176.672 175.800 0.064 0.000 1.169 246 F CA 0.080 58.162 58.000 0.136 0.000 1.299 246 F CB 0.393 39.458 39.000 0.109 0.000 0.962 246 F HN 0.021 nan 8.300 nan 0.000 0.506 247 G N -0.343 108.503 108.800 0.076 0.000 2.355 247 G HA2 0.209 4.168 3.960 -0.000 0.000 0.619 247 G HA3 0.209 4.168 3.960 -0.000 0.000 0.619 247 G C 0.422 175.354 174.900 0.052 0.000 1.337 247 G CA -0.593 44.528 45.100 0.034 0.000 0.993 247 G HN 0.570 nan 8.290 nan 0.000 0.599 248 G N -0.189 108.629 108.800 0.030 0.000 2.081 248 G HA2 0.315 4.275 3.960 -0.000 0.000 0.190 248 G HA3 0.315 4.275 3.960 -0.000 0.000 0.190 248 G C 0.924 175.848 174.900 0.041 0.000 1.552 248 G CA 1.605 46.724 45.100 0.031 0.000 1.019 248 G HN 1.699 nan 8.290 nan 0.000 0.394 249 E N -0.889 119.328 120.200 0.028 0.000 2.714 249 E HA 0.224 4.574 4.350 -0.000 0.000 0.219 249 E C 1.185 177.786 176.600 0.003 0.000 0.979 249 E CA -0.224 56.191 56.400 0.025 0.000 1.092 249 E CB 0.446 30.167 29.700 0.035 0.000 1.049 249 E HN 0.317 nan 8.360 nan 0.000 0.487 250 E N 1.094 121.296 120.200 0.002 0.000 2.160 250 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 250 E C 1.310 177.892 176.600 -0.030 0.000 0.991 250 E CA 0.885 57.281 56.400 -0.006 0.000 0.810 250 E CB -0.002 29.701 29.700 0.005 0.000 0.742 250 E HN 0.417 nan 8.360 nan 0.000 0.466 251 L N 0.932 122.128 121.223 -0.045 0.000 2.779 251 L HA 0.048 4.388 4.340 -0.000 0.000 0.239 251 L C 1.605 178.353 176.870 -0.204 0.000 1.245 251 L CA 0.264 55.033 54.840 -0.118 0.000 1.064 251 L CB -0.028 41.980 42.059 -0.086 0.000 1.350 251 L HN -0.029 nan 8.230 nan 0.000 0.455 252 E N -0.681 119.443 120.200 -0.127 0.000 2.364 252 E HA -0.016 4.334 4.350 -0.000 0.000 0.203 252 E C 1.631 178.178 176.600 -0.088 0.000 0.888 252 E CA 0.036 56.366 56.400 -0.117 0.000 0.989 252 E CB 0.446 30.135 29.700 -0.017 0.000 0.985 252 E HN 0.376 nan 8.360 nan 0.000 0.499 253 K N 1.530 121.894 120.400 -0.059 0.000 2.026 253 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 253 K C 2.116 178.670 176.600 -0.077 0.000 1.048 253 K CA 1.310 57.575 56.287 -0.036 0.000 0.929 253 K CB -0.280 32.216 32.500 -0.006 0.000 0.713 253 K HN 0.019 nan 8.250 nan 0.000 0.439 254 A N 1.595 124.328 122.820 -0.145 0.000 1.859 254 A HA -0.323 3.997 4.320 -0.000 0.000 0.218 254 A C 2.329 179.670 177.584 -0.405 0.000 1.242 254 A CA 2.684 54.482 52.037 -0.398 0.000 0.661 254 A CB -1.383 17.355 19.000 -0.437 0.000 0.842 254 A HN 0.287 nan 8.150 nan 0.000 0.455 255 S N -0.982 114.507 115.700 -0.352 0.000 2.413 255 S HA -0.212 4.257 4.470 -0.000 0.000 0.237 255 S C 2.123 176.621 174.600 -0.169 0.000 1.044 255 S CA 1.499 59.513 58.200 -0.309 0.000 1.024 255 S CB -0.368 62.592 63.200 -0.401 0.000 0.829 255 S HN 0.469 nan 8.310 nan 0.000 0.475 256 R N 0.890 121.320 120.500 -0.117 0.000 2.062 256 R HA 0.022 4.362 4.340 -0.000 0.000 0.226 256 R C 1.739 178.027 176.300 -0.020 0.000 1.125 256 R CA 1.107 57.183 56.100 -0.041 0.000 0.966 256 R CB -0.910 29.382 30.300 -0.014 0.000 0.861 256 R HN 0.354 nan 8.270 nan 0.000 0.433 257 D N 0.949 121.338 120.400 -0.018 0.000 2.092 257 D HA -0.170 4.470 4.640 -0.000 0.000 0.193 257 D C 1.866 178.208 176.300 0.070 0.000 0.994 257 D CA 1.413 55.456 54.000 0.071 0.000 0.828 257 D CB -0.387 40.544 40.800 0.219 0.000 0.963 257 D HN 0.273 nan 8.370 nan 0.000 0.450 258 I N 0.261 120.815 120.570 -0.026 0.000 2.179 258 I HA -0.190 3.980 4.170 -0.000 0.000 0.242 258 I C 1.842 177.973 176.117 0.024 0.000 1.088 258 I CA 1.670 62.971 61.300 0.001 0.000 1.357 258 I CB -0.485 37.433 38.000 -0.137 0.000 1.051 258 I HN -0.143 nan 8.210 nan 0.000 0.409 259 K N 0.372 120.764 120.400 -0.013 0.000 2.442 259 K HA -0.142 4.178 4.320 -0.000 0.000 0.198 259 K C 0.947 177.574 176.600 0.046 0.000 1.044 259 K CA 1.342 57.640 56.287 0.018 0.000 0.948 259 K CB -0.281 32.222 32.500 0.004 0.000 0.762 259 K HN 0.567 nan 8.250 nan 0.000 0.472 260 N N -0.587 118.144 118.700 0.052 0.000 2.171 260 N HA 0.043 4.783 4.740 -0.000 0.000 0.212 260 N C 0.102 175.658 175.510 0.077 0.000 1.184 260 N CA 0.775 53.862 53.050 0.061 0.000 0.888 260 N CB 1.517 40.035 38.487 0.052 0.000 1.038 260 N HN 0.322 nan 8.380 nan 0.000 0.517 261 G N 1.675 110.532 108.800 0.094 0.000 2.203 261 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.231 261 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.231 261 G C -0.512 174.458 174.900 0.117 0.000 1.058 261 G CA -0.304 44.862 45.100 0.110 0.000 0.781 261 G HN 0.166 nan 8.290 nan 0.000 0.496 262 I N 1.269 121.924 120.570 0.140 0.000 2.389 262 I HA 0.593 4.762 4.170 -0.000 0.000 0.288 262 I C 1.035 177.281 176.117 0.215 0.000 0.999 262 I CA -0.245 61.141 61.300 0.145 0.000 1.129 262 I CB 1.740 39.813 38.000 0.122 0.000 1.288 262 I HN 0.240 nan 8.210 nan 0.000 0.444 263 G N 3.445 112.318 108.800 0.121 0.000 2.491 263 G HA2 0.568 4.528 3.960 -0.000 0.000 0.242 263 G HA3 0.568 4.528 3.960 -0.000 0.000 0.242 263 G C 0.047 174.797 174.900 -0.251 0.000 1.266 263 G CA 0.227 45.319 45.100 -0.012 0.000 0.844 263 G HN 0.866 nan 8.290 nan 0.000 0.571 264 G N -0.068 108.096 108.800 -1.060 0.000 2.731 264 G HA2 0.756 4.716 3.960 -0.000 0.000 0.309 264 G HA3 0.756 4.716 3.960 -0.000 0.000 0.309 264 G C -1.273 173.167 174.900 -0.768 0.000 1.273 264 G CA -0.389 44.182 45.100 -0.881 0.000 0.798 264 G HN 1.317 nan 8.290 nan 0.000 0.509 265 H N -2.210 116.602 119.070 -0.429 0.000 3.003 265 H HA 0.781 5.337 4.556 -0.000 0.000 0.327 265 H C -0.993 174.271 175.328 -0.108 0.000 1.353 265 H CA -1.152 54.692 56.048 -0.340 0.000 1.142 265 H CB 1.490 30.925 29.762 -0.546 0.000 1.864 265 H HN 0.716 nan 8.280 nan 0.000 0.529 266 L N -1.471 119.708 121.223 -0.073 0.000 2.933 266 L HA 0.543 4.883 4.340 -0.000 0.000 0.271 266 L C -0.888 175.947 176.870 -0.058 0.000 1.071 266 L CA -1.213 53.603 54.840 -0.041 0.000 0.938 266 L CB 2.024 44.089 42.059 0.009 0.000 1.534 266 L HN 0.668 nan 8.230 nan 0.000 0.396 267 E N -0.433 119.756 120.200 -0.019 0.000 2.243 267 E HA 0.784 5.134 4.350 -0.000 0.000 0.260 267 E C -0.926 175.676 176.600 0.002 0.000 0.985 267 E CA -0.550 55.839 56.400 -0.018 0.000 0.858 267 E CB 2.317 32.018 29.700 0.001 0.000 1.210 267 E HN 0.689 nan 8.360 nan 0.000 0.411 268 T N -1.636 112.921 114.554 0.005 0.000 2.678 268 T HA 0.371 4.720 4.350 -0.000 0.000 0.298 268 T C -2.012 172.686 174.700 -0.003 0.000 1.875 268 T CA -0.304 61.805 62.100 0.014 0.000 0.981 268 T CB 0.184 69.084 68.868 0.053 0.000 1.953 268 T HN 0.498 nan 8.240 nan 0.000 0.510 269 A N 2.163 124.962 122.820 -0.035 0.000 2.252 269 A HA 0.594 4.914 4.320 -0.000 0.000 0.309 269 A C -0.158 177.328 177.584 -0.164 0.000 1.285 269 A CA -0.212 51.781 52.037 -0.073 0.000 0.900 269 A CB 0.353 19.309 19.000 -0.074 0.000 1.157 269 A HN 0.835 nan 8.150 nan 0.000 0.536 270 D N 3.836 124.159 120.400 -0.127 0.000 2.389 270 D HA 0.193 4.833 4.640 -0.000 0.000 0.263 270 D C -1.735 174.362 176.300 -0.339 0.000 1.255 270 D CA -1.271 52.594 54.000 -0.226 0.000 0.914 270 D CB 0.854 41.663 40.800 0.014 0.000 1.116 270 D HN 0.204 nan 8.370 nan 0.000 0.502 271 P HA 0.013 nan 4.420 nan 0.000 0.247 271 P C 0.550 177.616 177.300 -0.390 0.000 1.225 271 P CA 0.458 63.310 63.100 -0.412 0.000 0.768 271 P CB 0.440 31.893 31.700 -0.411 0.000 1.020 272 T N -2.388 111.889 114.554 -0.463 0.000 3.037 272 T HA 0.051 4.401 4.350 -0.000 0.000 0.252 272 T C 1.110 175.674 174.700 -0.227 0.000 1.073 272 T CA 1.170 62.938 62.100 -0.553 0.000 1.091 272 T CB 0.064 68.568 68.868 -0.606 0.000 0.935 272 T HN 0.300 nan 8.240 nan 0.000 0.488 273 T N -1.621 112.852 114.554 -0.135 0.000 2.602 273 T HA 0.605 4.955 4.350 -0.000 0.000 0.235 273 T C 1.358 176.025 174.700 -0.055 0.000 0.882 273 T CA 0.238 62.305 62.100 -0.054 0.000 1.123 273 T CB 1.062 69.922 68.868 -0.013 0.000 1.662 273 T HN -0.061 nan 8.240 nan 0.000 0.536 274 G N -0.407 108.372 108.800 -0.034 0.000 3.228 274 G HA2 0.264 4.224 3.960 -0.000 0.000 0.245 274 G HA3 0.264 4.224 3.960 -0.000 0.000 0.245 274 G C 0.172 175.051 174.900 -0.035 0.000 1.051 274 G CA -0.413 44.666 45.100 -0.036 0.000 0.809 274 G HN 0.618 nan 8.290 nan 0.000 0.531 275 K N 1.711 122.096 120.400 -0.026 0.000 2.382 275 K HA 0.282 4.602 4.320 -0.000 0.000 0.275 275 K C 0.494 177.080 176.600 -0.022 0.000 1.009 275 K CA 0.057 56.335 56.287 -0.015 0.000 0.970 275 K CB 0.840 33.341 32.500 0.003 0.000 0.934 275 K HN 0.171 nan 8.250 nan 0.000 0.479 276 T N 0.083 114.625 114.554 -0.020 0.000 2.869 276 T HA 0.404 4.753 4.350 -0.000 0.000 0.295 276 T C -0.075 174.608 174.700 -0.027 0.000 0.987 276 T CA -0.817 61.270 62.100 -0.022 0.000 1.109 276 T CB 0.505 69.363 68.868 -0.017 0.000 0.932 276 T HN 0.364 nan 8.240 nan 0.000 0.518 277 V N 1.865 121.762 119.914 -0.028 0.000 3.130 277 V HA 0.769 4.889 4.120 -0.000 0.000 0.310 277 V C -0.741 175.301 176.094 -0.087 0.000 1.158 277 V CA -1.405 60.864 62.300 -0.053 0.000 1.029 277 V CB 1.642 33.453 31.823 -0.021 0.000 1.057 277 V HN 0.951 nan 8.190 nan 0.000 0.436 278 I N 2.390 122.858 120.570 -0.169 0.000 2.377 278 I HA 0.482 4.652 4.170 -0.000 0.000 0.293 278 I C -0.556 175.335 176.117 -0.376 0.000 0.987 278 I CA -0.456 60.654 61.300 -0.318 0.000 1.185 278 I CB 1.714 39.411 38.000 -0.505 0.000 1.341 278 I HN 0.449 nan 8.210 nan 0.000 0.455 279 L N 6.590 127.601 121.223 -0.353 0.000 2.265 279 L HA 0.439 4.779 4.340 -0.000 0.000 0.289 279 L C -1.030 175.635 176.870 -0.342 0.000 1.033 279 L CA -0.340 54.351 54.840 -0.248 0.000 0.814 279 L CB 0.568 42.583 42.059 -0.074 0.000 1.203 279 L HN 0.448 nan 8.230 nan 0.000 0.423 280 F N 3.778 123.676 119.950 -0.086 0.000 2.334 280 F HA 0.318 4.845 4.527 -0.000 0.000 0.367 280 F C 0.127 175.888 175.800 -0.065 0.000 1.115 280 F CA -0.757 57.180 58.000 -0.104 0.000 1.116 280 F CB 0.478 39.415 39.000 -0.105 0.000 1.230 280 F HN 0.320 nan 8.300 nan 0.000 0.484 281 Y N 0.277 120.616 120.300 0.065 0.000 2.420 281 Y HA 0.820 5.370 4.550 -0.000 0.000 0.334 281 Y C -0.456 175.513 175.900 0.114 0.000 1.094 281 Y CA -1.134 56.973 58.100 0.012 0.000 1.126 281 Y CB 1.113 39.520 38.460 -0.089 0.000 1.217 281 Y HN 0.328 nan 8.280 nan 0.000 0.462 282 E N 3.285 123.640 120.200 0.258 0.000 2.331 282 E HA 0.323 4.673 4.350 -0.000 0.000 0.275 282 E C -2.979 173.761 176.600 0.234 0.000 0.895 282 E CA -2.388 54.131 56.400 0.198 0.000 0.753 282 E CB 2.546 32.348 29.700 0.171 0.000 1.216 282 E HN 0.477 nan 8.360 nan 0.000 0.434 283 P HA 0.041 nan 4.420 nan 0.000 0.268 283 P C -0.132 177.281 177.300 0.187 0.000 1.205 283 P CA -0.182 63.030 63.100 0.187 0.000 0.771 283 P CB 0.674 32.462 31.700 0.146 0.000 0.858 284 V N 3.824 123.865 119.914 0.212 0.000 2.407 284 V HA 0.061 4.180 4.120 -0.000 0.000 0.278 284 V C 1.939 178.121 176.094 0.146 0.000 1.037 284 V CA -0.064 62.353 62.300 0.194 0.000 0.900 284 V CB 0.834 32.799 31.823 0.238 0.000 0.983 284 V HN 0.702 nan 8.190 nan 0.000 0.459 285 E N 3.354 123.619 120.200 0.108 0.000 2.007 285 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 285 E C 1.030 177.673 176.600 0.072 0.000 0.999 285 E CA 1.535 57.986 56.400 0.084 0.000 0.811 285 E CB -0.005 29.733 29.700 0.063 0.000 0.762 285 E HN 0.807 nan 8.360 nan 0.000 0.450 286 T N -1.938 112.648 114.554 0.055 0.000 2.853 286 T HA 0.357 4.707 4.350 -0.000 0.000 0.298 286 T C 0.998 175.675 174.700 -0.038 0.000 0.978 286 T CA 0.191 62.310 62.100 0.033 0.000 1.152 286 T CB 1.047 69.947 68.868 0.053 0.000 0.914 286 T HN 0.491 nan 8.240 nan 0.000 0.539 287 G N 2.838 111.622 108.800 -0.027 0.000 2.184 287 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.264 287 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.264 287 G C 0.183 175.182 174.900 0.164 0.000 0.975 287 G CA 0.097 45.164 45.100 -0.055 0.000 0.642 287 G HN 1.049 nan 8.290 nan 0.000 0.536 288 D N -0.548 119.941 120.400 0.148 0.000 2.755 288 D HA -0.162 4.477 4.640 -0.000 0.000 0.227 288 D C 0.846 177.364 176.300 0.363 0.000 1.211 288 D CA 1.400 55.523 54.000 0.205 0.000 0.663 288 D CB -1.111 39.784 40.800 0.158 0.000 0.983 288 D HN 0.596 nan 8.370 nan 0.000 0.407 289 F N -0.142 119.855 119.950 0.079 0.000 2.075 289 F HA 0.447 4.974 4.527 -0.000 0.000 0.252 289 F C 1.368 177.213 175.800 0.075 0.000 1.007 289 F CA -0.563 57.477 58.000 0.067 0.000 1.170 289 F CB 0.465 39.507 39.000 0.071 0.000 1.844 289 F HN 0.101 nan 8.300 nan 0.000 0.548 290 A N 0.099 123.071 122.820 0.253 0.000 2.549 290 A HA 0.525 4.845 4.320 -0.000 0.000 0.297 290 A C -2.031 175.647 177.584 0.156 0.000 1.061 290 A CA -0.402 51.739 52.037 0.174 0.000 0.690 290 A CB 1.040 20.078 19.000 0.062 0.000 1.287 290 A HN 0.505 nan 8.150 nan 0.000 0.402 291 F N 2.908 122.884 119.950 0.043 0.000 2.361 291 F HA 0.575 5.102 4.527 -0.000 0.000 0.364 291 F C -0.614 175.124 175.800 -0.104 0.000 1.117 291 F CA -0.446 57.532 58.000 -0.037 0.000 1.071 291 F CB 1.196 40.238 39.000 0.070 0.000 1.188 291 F HN 0.326 nan 8.300 nan 0.000 0.464 292 V N 7.986 127.433 119.914 -0.779 0.000 2.383 292 V HA 0.268 4.387 4.120 -0.000 0.000 0.275 292 V C -0.152 175.403 176.094 -0.900 0.000 1.036 292 V CA -0.741 61.111 62.300 -0.746 0.000 0.889 292 V CB 1.379 32.469 31.823 -1.222 0.000 0.985 292 V HN 0.695 nan 8.190 nan 0.000 0.459 293 L N 6.219 127.227 121.223 -0.360 0.000 2.287 293 L HA 0.604 4.943 4.340 -0.000 0.000 0.287 293 L C -0.699 176.084 176.870 -0.144 0.000 1.022 293 L CA -0.465 54.266 54.840 -0.182 0.000 0.814 293 L CB 1.658 43.847 42.059 0.216 0.000 1.217 293 L HN 0.435 nan 8.230 nan 0.000 0.420 294 V N 5.825 125.562 119.914 -0.296 0.000 2.394 294 V HA 0.400 4.520 4.120 -0.000 0.000 0.282 294 V C -0.136 175.872 176.094 -0.143 0.000 1.031 294 V CA -0.514 61.600 62.300 -0.311 0.000 0.881 294 V CB 1.615 33.006 31.823 -0.720 0.000 0.982 294 V HN 0.480 nan 8.190 nan 0.000 0.451 295 V N 7.131 126.998 119.914 -0.079 0.000 2.531 295 V HA 0.411 4.531 4.120 -0.000 0.000 0.301 295 V C -2.533 173.453 176.094 -0.180 0.000 1.034 295 V CA -2.072 60.157 62.300 -0.119 0.000 0.865 295 V CB 2.203 33.972 31.823 -0.090 0.000 0.995 295 V HN 0.691 nan 8.190 nan 0.000 0.424 296 P HA 0.212 nan 4.420 nan 0.000 0.271 296 P C 0.425 177.623 177.300 -0.170 0.000 1.216 296 P CA -0.299 62.724 63.100 -0.128 0.000 0.776 296 P CB 1.040 32.699 31.700 -0.069 0.000 0.881 297 K N 3.406 123.745 120.400 -0.102 0.000 2.057 297 K HA -0.212 4.108 4.320 -0.000 0.000 0.206 297 K C 1.735 178.298 176.600 -0.062 0.000 1.050 297 K CA 1.710 57.951 56.287 -0.076 0.000 0.935 297 K CB -0.475 32.006 32.500 -0.032 0.000 0.715 297 K HN 0.308 nan 8.250 nan 0.000 0.439 298 E N 0.352 120.523 120.200 -0.048 0.000 2.219 298 E HA -0.226 4.124 4.350 -0.000 0.000 0.198 298 E C 1.397 177.977 176.600 -0.032 0.000 0.998 298 E CA 1.716 58.101 56.400 -0.025 0.000 0.818 298 E CB 0.057 29.750 29.700 -0.012 0.000 0.741 298 E HN 0.526 nan 8.360 nan 0.000 0.477 299 E N -1.182 118.960 120.200 -0.096 0.000 2.162 299 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 299 E C 1.714 178.200 176.600 -0.190 0.000 0.953 299 E CA 0.559 56.889 56.400 -0.117 0.000 0.849 299 E CB -0.035 29.558 29.700 -0.179 0.000 0.810 299 E HN 0.214 nan 8.360 nan 0.000 0.470 300 M N 0.879 120.266 119.600 -0.354 0.000 2.108 300 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 300 M C 1.645 177.969 176.300 0.042 0.000 1.066 300 M CA 1.536 56.719 55.300 -0.194 0.000 1.107 300 M CB -0.166 32.369 32.600 -0.109 0.000 1.356 300 M HN 0.079 nan 8.290 nan 0.000 0.406 301 L N -0.520 120.717 121.223 0.023 0.000 1.943 301 L HA -0.212 4.128 4.340 -0.000 0.000 0.215 301 L C 2.551 179.461 176.870 0.067 0.000 1.074 301 L CA 1.562 56.434 54.840 0.054 0.000 0.759 301 L CB -1.452 40.627 42.059 0.033 0.000 0.888 301 L HN 0.444 nan 8.230 nan 0.000 0.433 302 A N 0.268 123.124 122.820 0.059 0.000 2.009 302 A HA -0.233 4.087 4.320 -0.000 0.000 0.222 302 A C 2.297 179.947 177.584 0.110 0.000 1.175 302 A CA 2.108 54.190 52.037 0.076 0.000 0.651 302 A CB -1.312 17.735 19.000 0.077 0.000 0.815 302 A HN 0.573 nan 8.150 nan 0.000 0.459 303 G N -0.865 108.032 108.800 0.162 0.000 2.394 303 G HA2 -0.043 3.916 3.960 -0.000 0.000 0.214 303 G HA3 -0.043 3.916 3.960 -0.000 0.000 0.214 303 G C 1.495 176.484 174.900 0.149 0.000 1.176 303 G CA 1.107 46.341 45.100 0.223 0.000 0.786 303 G HN 0.353 nan 8.290 nan 0.000 0.533 304 V N 1.970 121.965 119.914 0.134 0.000 2.332 304 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 304 V C 3.347 179.481 176.094 0.066 0.000 1.055 304 V CA 1.927 64.284 62.300 0.096 0.000 1.038 304 V CB -1.139 30.735 31.823 0.085 0.000 0.651 304 V HN 0.495 nan 8.190 nan 0.000 0.450 305 A N 0.511 123.369 122.820 0.063 0.000 1.894 305 A HA -0.424 3.896 4.320 -0.000 0.000 0.220 305 A C 1.937 179.546 177.584 0.042 0.000 1.237 305 A CA 2.891 54.956 52.037 0.047 0.000 0.660 305 A CB -1.126 17.902 19.000 0.047 0.000 0.835 305 A HN 0.578 nan 8.150 nan 0.000 0.461 306 D N -0.944 119.486 120.400 0.050 0.000 2.103 306 D HA -0.139 4.500 4.640 -0.000 0.000 0.190 306 D C 1.509 177.827 176.300 0.030 0.000 0.997 306 D CA 1.239 55.262 54.000 0.038 0.000 0.833 306 D CB -0.335 40.489 40.800 0.041 0.000 0.961 306 D HN 0.237 nan 8.370 nan 0.000 0.447 307 L N 0.399 121.644 121.223 0.035 0.000 2.801 307 L HA -0.143 4.197 4.340 -0.000 0.000 0.241 307 L C -0.393 176.488 176.870 0.018 0.000 1.198 307 L CA 1.499 56.354 54.840 0.025 0.000 0.830 307 L CB -0.813 41.266 42.059 0.033 0.000 0.976 307 L HN 0.053 nan 8.230 nan 0.000 0.461 308 R N -0.462 120.049 120.500 0.018 0.000 2.531 308 R HA 0.384 4.724 4.340 -0.000 0.000 0.293 308 R C -0.138 176.170 176.300 0.013 0.000 1.124 308 R CA -0.763 55.345 56.100 0.013 0.000 0.945 308 R CB 1.145 31.454 30.300 0.014 0.000 1.195 308 R HN 0.034 nan 8.270 nan 0.000 0.433 309 E N 0.000 120.205 120.200 0.009 0.000 2.725 309 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 309 E CA 0.000 56.404 56.400 0.006 0.000 0.976 309 E CB 0.000 29.703 29.700 0.005 0.000 0.812 309 E HN 0.000 nan 8.360 nan 0.000 0.440