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 1noc_1_B DATA FIRST_RESID 5 DATA SEQUENCE ITGYTTVDIS QWHRKEHFEA FQSVAQCTYN QTVQLDITAF LKTVKKNKHK DATA SEQUENCE FYPAFIHILA RLMNAHPEFR MAMKDGELVI WDSVHPCYTV FHEQTETFSS DATA SEQUENCE LWSEYHDDFR QFLHIYSQDV ACYGENLAYF PKGFIENMFF VSANPWVSFT DATA SEQUENCE SFDLNVANMD NFFAPVFTMG KYYTQGDKVL MPLAIQVHHA VCDGFHVGRM DATA SEQUENCE LNELQQYCDE WQG 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.069 176.117 -0.079 0.000 1.063 5 I CA 0.000 61.182 61.300 -0.197 0.000 1.566 5 I CB 0.000 37.949 38.000 -0.085 0.000 1.214 6 T N 1.408 116.035 114.554 0.122 0.000 2.874 6 T HA 0.544 4.894 4.350 -0.000 0.000 0.281 6 T C 0.604 175.546 174.700 0.403 0.000 0.994 6 T CA 0.971 63.199 62.100 0.213 0.000 1.015 6 T CB 0.819 69.787 68.868 0.165 0.000 1.028 6 T HN 1.251 nan 8.240 nan 0.000 0.523 7 G N 1.924 110.926 108.800 0.336 0.000 2.385 7 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.294 7 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.294 7 G C -0.597 174.461 174.900 0.264 0.000 1.070 7 G CA 0.210 45.552 45.100 0.403 0.000 1.172 7 G HN 0.754 nan 8.290 nan 0.000 0.516 8 Y N -0.841 119.439 120.300 -0.033 0.000 2.513 8 Y HA 0.622 5.172 4.550 -0.000 0.000 0.340 8 Y C 0.147 175.954 175.900 -0.156 0.000 1.055 8 Y CA -0.227 57.772 58.100 -0.169 0.000 1.020 8 Y CB 2.558 40.942 38.460 -0.128 0.000 1.301 8 Y HN 0.421 nan 8.280 nan 0.000 0.453 9 T N 2.290 116.790 114.554 -0.089 0.000 4.058 9 T HA 0.084 4.434 4.350 -0.000 0.000 0.297 9 T C -1.032 173.545 174.700 -0.205 0.000 0.675 9 T CA -0.833 61.209 62.100 -0.097 0.000 0.974 9 T CB 0.378 69.166 68.868 -0.134 0.000 1.115 9 T HN 0.523 nan 8.240 nan 0.000 0.480 10 T N 2.843 117.329 114.554 -0.113 0.000 2.829 10 T HA 0.235 4.585 4.350 -0.000 0.000 0.293 10 T C 0.813 175.372 174.700 -0.234 0.000 0.970 10 T CA -0.087 61.910 62.100 -0.171 0.000 1.168 10 T CB 0.353 69.188 68.868 -0.056 0.000 0.911 10 T HN 0.355 nan 8.240 nan 0.000 0.535 11 V N 5.625 125.339 119.914 -0.334 0.000 2.455 11 V HA 0.113 4.232 4.120 -0.000 0.000 0.273 11 V C 0.784 176.678 176.094 -0.332 0.000 1.045 11 V CA -0.716 61.327 62.300 -0.429 0.000 0.976 11 V CB 0.923 32.329 31.823 -0.695 0.000 0.993 11 V HN 0.887 nan 8.190 nan 0.000 0.475 12 D N 5.830 126.067 120.400 -0.272 0.000 2.365 12 D HA 0.139 4.779 4.640 -0.000 0.000 0.237 12 D C 0.947 177.156 176.300 -0.152 0.000 1.190 12 D CA -0.237 53.663 54.000 -0.166 0.000 0.867 12 D CB 1.184 41.913 40.800 -0.119 0.000 1.050 12 D HN 0.478 nan 8.370 nan 0.000 0.491 13 I N 2.600 123.116 120.570 -0.090 0.000 2.394 13 I HA -0.279 3.891 4.170 -0.000 0.000 0.251 13 I C 2.514 178.700 176.117 0.115 0.000 1.136 13 I CA 0.782 62.115 61.300 0.055 0.000 1.425 13 I CB -0.254 37.793 38.000 0.079 0.000 1.079 13 I HN 0.420 nan 8.210 nan 0.000 0.425 14 S N 0.709 116.437 115.700 0.046 0.000 2.374 14 S HA -0.231 4.239 4.470 -0.000 0.000 0.227 14 S C 1.686 176.301 174.600 0.026 0.000 1.037 14 S CA 1.072 59.295 58.200 0.038 0.000 1.024 14 S CB -0.359 62.849 63.200 0.013 0.000 0.861 14 S HN 0.464 nan 8.310 nan 0.000 0.456 15 Q N -0.656 119.146 119.800 0.003 0.000 2.201 15 Q HA 0.265 4.605 4.340 -0.000 0.000 0.217 15 Q C -0.713 175.265 176.000 -0.036 0.000 0.860 15 Q CA -0.171 55.609 55.803 -0.038 0.000 0.984 15 Q CB -0.000 28.701 28.738 -0.061 0.000 1.095 15 Q HN 0.676 nan 8.270 nan 0.000 0.477 16 W N 0.197 121.375 121.300 -0.203 0.000 2.381 16 W HA 0.188 4.848 4.660 -0.000 0.000 0.329 16 W C 0.763 177.148 176.519 -0.223 0.000 1.157 16 W CA -0.729 56.481 57.345 -0.224 0.000 1.240 16 W CB 0.613 29.973 29.460 -0.167 0.000 1.199 16 W HN 0.196 nan 8.180 nan 0.000 0.579 17 H N 1.669 120.699 119.070 -0.067 0.000 2.512 17 H HA 0.160 4.716 4.556 -0.000 0.000 0.279 17 H C 1.304 176.290 175.328 -0.570 0.000 0.999 17 H CA 0.971 56.871 56.048 -0.247 0.000 1.283 17 H CB 0.564 30.226 29.762 -0.168 0.000 1.421 17 H HN 0.138 nan 8.280 nan 0.000 0.554 18 R N 1.179 121.056 120.500 -1.039 0.000 2.552 18 R HA 0.048 4.388 4.340 -0.000 0.000 0.314 18 R C 1.310 177.097 176.300 -0.854 0.000 1.041 18 R CA -0.050 55.325 56.100 -1.207 0.000 1.076 18 R CB 0.301 29.722 30.300 -1.466 0.000 1.290 18 R HN 0.422 nan 8.270 nan 0.000 0.563 19 K N 0.709 120.855 120.400 -0.423 0.000 2.209 19 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 19 K C 1.704 178.386 176.600 0.138 0.000 1.048 19 K CA 1.301 57.592 56.287 0.006 0.000 0.940 19 K CB 0.141 32.715 32.500 0.123 0.000 0.729 19 K HN 0.022 nan 8.250 nan 0.000 0.451 20 E N 1.246 121.525 120.200 0.131 0.000 2.086 20 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 20 E C 1.621 178.367 176.600 0.243 0.000 0.975 20 E CA 0.981 57.489 56.400 0.181 0.000 0.813 20 E CB -0.160 29.633 29.700 0.156 0.000 0.768 20 E HN 0.493 nan 8.360 nan 0.000 0.457 21 H N -0.369 118.727 119.070 0.042 0.000 2.422 21 H HA -0.104 4.452 4.556 -0.000 0.000 0.298 21 H C 1.612 177.096 175.328 0.260 0.000 1.098 21 H CA 1.597 57.739 56.048 0.156 0.000 1.315 21 H CB -0.631 29.123 29.762 -0.014 0.000 1.382 21 H HN 0.209 nan 8.280 nan 0.000 0.523 22 F N 1.184 121.209 119.950 0.125 0.000 2.367 22 F HA -0.016 4.511 4.527 -0.000 0.000 0.298 22 F C 2.350 178.258 175.800 0.180 0.000 1.094 22 F CA 1.024 59.109 58.000 0.143 0.000 1.409 22 F CB 0.092 39.163 39.000 0.119 0.000 1.064 22 F HN 0.229 nan 8.300 nan 0.000 0.528 23 E N 0.361 120.655 120.200 0.157 0.000 2.046 23 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 23 E C 2.225 178.810 176.600 -0.025 0.000 0.982 23 E CA 1.102 57.531 56.400 0.049 0.000 0.800 23 E CB -0.342 29.417 29.700 0.098 0.000 0.756 23 E HN 0.356 nan 8.360 nan 0.000 0.449 24 A N 0.965 123.781 122.820 -0.006 0.000 1.825 24 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 24 A C 1.653 179.124 177.584 -0.188 0.000 1.206 24 A CA 1.138 53.086 52.037 -0.149 0.000 0.609 24 A CB -1.104 17.733 19.000 -0.272 0.000 0.851 24 A HN 0.379 nan 8.150 nan 0.000 0.445 25 F N -0.096 119.838 119.950 -0.027 0.000 2.738 25 F HA 0.127 4.654 4.527 -0.000 0.000 0.301 25 F C 1.794 177.669 175.800 0.125 0.000 1.269 25 F CA 1.242 59.271 58.000 0.048 0.000 1.441 25 F CB -0.145 38.926 39.000 0.118 0.000 1.101 25 F HN 0.479 nan 8.300 nan 0.000 0.545 26 Q N -2.236 117.617 119.800 0.088 0.000 2.043 26 Q HA 0.171 4.511 4.340 -0.000 0.000 0.219 26 Q C 0.909 176.912 176.000 0.005 0.000 0.762 26 Q CA 0.402 56.216 55.803 0.018 0.000 0.943 26 Q CB 0.550 29.042 28.738 -0.411 0.000 1.194 26 Q HN 0.075 nan 8.270 nan 0.000 0.447 27 S N -2.272 113.418 115.700 -0.018 0.000 3.050 27 S HA 0.133 4.603 4.470 -0.000 0.000 0.261 27 S C 0.899 175.476 174.600 -0.039 0.000 1.057 27 S CA 0.485 58.674 58.200 -0.017 0.000 1.012 27 S CB 0.270 63.456 63.200 -0.023 0.000 0.919 27 S HN 0.099 nan 8.310 nan 0.000 0.429 28 V N 2.116 121.983 119.914 -0.078 0.000 2.284 28 V HA 0.304 4.424 4.120 -0.000 0.000 0.236 28 V C 1.520 177.532 176.094 -0.138 0.000 1.044 28 V CA 1.582 63.818 62.300 -0.106 0.000 1.019 28 V CB -0.570 31.172 31.823 -0.136 0.000 0.657 28 V HN 0.481 nan 8.190 nan 0.000 0.465 29 A N 0.397 123.075 122.820 -0.237 0.000 3.264 29 A HA 0.319 4.639 4.320 -0.000 0.000 0.299 29 A C 0.501 177.952 177.584 -0.222 0.000 1.272 29 A CA -0.245 51.621 52.037 -0.285 0.000 1.030 29 A CB -0.526 18.188 19.000 -0.476 0.000 1.102 29 A HN 0.530 nan 8.150 nan 0.000 0.615 30 Q N 0.534 120.299 119.800 -0.059 0.000 2.315 30 Q HA 0.338 4.678 4.340 -0.000 0.000 0.289 30 Q C -0.236 175.799 176.000 0.058 0.000 1.044 30 Q CA 0.651 56.505 55.803 0.084 0.000 0.920 30 Q CB 0.293 29.106 28.738 0.125 0.000 1.214 30 Q HN 0.961 nan 8.270 nan 0.000 0.392 31 C N 0.434 119.784 119.300 0.083 0.000 3.253 31 C HA 0.780 5.240 4.460 -0.000 0.000 0.342 31 C C -0.584 174.440 174.990 0.058 0.000 1.306 31 C CA -0.440 58.618 59.018 0.067 0.000 1.207 31 C CB 1.076 28.898 27.740 0.137 0.000 1.479 31 C HN 0.933 nan 8.230 nan 0.000 0.469 32 T N -0.907 113.717 114.554 0.117 0.000 2.916 32 T HA 0.896 5.246 4.350 -0.000 0.000 0.292 32 T C -1.171 173.729 174.700 0.334 0.000 1.055 32 T CA -0.416 61.800 62.100 0.193 0.000 1.009 32 T CB 1.787 70.722 68.868 0.112 0.000 1.118 32 T HN 2.121 nan 8.240 nan 0.000 0.497 33 Y N -0.737 119.630 120.300 0.110 0.000 2.470 33 Y HA 0.736 5.286 4.550 -0.000 0.000 0.341 33 Y C -1.103 174.847 175.900 0.084 0.000 1.021 33 Y CA -1.546 56.612 58.100 0.096 0.000 1.025 33 Y CB 0.649 39.175 38.460 0.110 0.000 1.266 33 Y HN 0.755 nan 8.280 nan 0.000 0.448 34 N N 2.807 121.600 118.700 0.154 0.000 2.417 34 N HA 0.589 5.329 4.740 -0.000 0.000 0.300 34 N C -1.649 173.949 175.510 0.147 0.000 1.102 34 N CA -1.125 51.984 53.050 0.098 0.000 0.886 34 N CB 1.645 40.192 38.487 0.100 0.000 1.203 34 N HN 0.717 nan 8.380 nan 0.000 0.496 35 Q N -0.073 119.807 119.800 0.133 0.000 2.371 35 Q HA 0.318 4.658 4.340 -0.000 0.000 0.244 35 Q C -1.570 174.532 176.000 0.170 0.000 0.882 35 Q CA -0.807 55.088 55.803 0.155 0.000 0.866 35 Q CB 0.768 29.604 28.738 0.163 0.000 1.399 35 Q HN 0.309 nan 8.270 nan 0.000 0.432 36 T N 2.054 116.733 114.554 0.209 0.000 2.897 36 T HA 0.550 4.900 4.350 -0.000 0.000 0.294 36 T C -0.296 174.523 174.700 0.198 0.000 1.004 36 T CA -0.207 62.055 62.100 0.270 0.000 1.106 36 T CB 1.169 70.270 68.868 0.388 0.000 0.949 36 T HN 0.446 nan 8.240 nan 0.000 0.520 37 V N 2.955 122.977 119.914 0.181 0.000 2.932 37 V HA 0.350 4.470 4.120 -0.000 0.000 0.307 37 V C -0.919 175.241 176.094 0.111 0.000 1.147 37 V CA -1.082 61.298 62.300 0.134 0.000 0.951 37 V CB 2.342 34.241 31.823 0.126 0.000 1.031 37 V HN 0.744 nan 8.190 nan 0.000 0.426 38 Q N 2.950 122.812 119.800 0.103 0.000 2.509 38 Q HA 0.561 4.901 4.340 -0.000 0.000 0.230 38 Q C -0.792 175.274 176.000 0.109 0.000 1.089 38 Q CA -0.013 55.857 55.803 0.111 0.000 0.901 38 Q CB 1.215 30.062 28.738 0.181 0.000 1.208 38 Q HN 0.588 nan 8.270 nan 0.000 0.529 39 L N 1.924 123.212 121.223 0.109 0.000 2.416 39 L HA 0.051 4.391 4.340 -0.000 0.000 0.272 39 L C 0.636 177.561 176.870 0.092 0.000 1.161 39 L CA 0.201 55.103 54.840 0.104 0.000 0.845 39 L CB 0.574 42.716 42.059 0.138 0.000 1.119 39 L HN 0.536 nan 8.230 nan 0.000 0.464 40 D N 5.099 125.538 120.400 0.066 0.000 2.416 40 D HA 0.024 4.664 4.640 -0.000 0.000 0.240 40 D C 0.876 177.221 176.300 0.074 0.000 1.250 40 D CA -0.148 53.880 54.000 0.047 0.000 0.967 40 D CB 0.519 41.331 40.800 0.021 0.000 1.059 40 D HN 0.506 nan 8.370 nan 0.000 0.512 41 I N 0.680 121.312 120.570 0.103 0.000 3.806 41 I HA 0.025 4.195 4.170 -0.000 0.000 0.321 41 I C 1.247 177.453 176.117 0.148 0.000 1.315 41 I CA -0.463 60.954 61.300 0.193 0.000 1.148 41 I CB -0.075 38.089 38.000 0.273 0.000 1.028 41 I HN -0.032 nan 8.210 nan 0.000 0.415 42 T N 1.858 116.449 114.554 0.061 0.000 2.607 42 T HA -0.231 4.119 4.350 -0.000 0.000 0.267 42 T C 2.172 176.890 174.700 0.030 0.000 1.049 42 T CA 2.148 64.259 62.100 0.019 0.000 1.162 42 T CB -0.325 68.541 68.868 -0.003 0.000 0.863 42 T HN 0.627 nan 8.240 nan 0.000 0.424 43 A N 0.864 123.704 122.820 0.034 0.000 1.933 43 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 43 A C 2.047 179.658 177.584 0.045 0.000 1.175 43 A CA 1.411 53.449 52.037 -0.000 0.000 0.628 43 A CB -0.958 18.005 19.000 -0.061 0.000 0.814 43 A HN 0.451 nan 8.150 nan 0.000 0.444 44 F N 0.290 120.225 119.950 -0.024 0.000 2.051 44 F HA -0.137 4.390 4.527 -0.000 0.000 0.296 44 F C 1.967 177.817 175.800 0.083 0.000 1.122 44 F CA 1.782 59.800 58.000 0.029 0.000 1.201 44 F CB -0.506 38.548 39.000 0.089 0.000 0.978 44 F HN 0.169 nan 8.300 nan 0.000 0.472 45 L N 0.254 121.450 121.223 -0.044 0.000 2.012 45 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 45 L C 2.553 179.338 176.870 -0.142 0.000 1.073 45 L CA 1.749 56.488 54.840 -0.167 0.000 0.748 45 L CB -0.537 41.411 42.059 -0.185 0.000 0.891 45 L HN 0.180 nan 8.230 nan 0.000 0.431 46 K N -0.690 119.668 120.400 -0.070 0.000 2.015 46 K HA -0.251 4.069 4.320 -0.000 0.000 0.216 46 K C 1.941 178.537 176.600 -0.006 0.000 1.052 46 K CA 2.397 58.668 56.287 -0.027 0.000 0.937 46 K CB -0.566 31.936 32.500 0.004 0.000 0.719 46 K HN 0.531 nan 8.250 nan 0.000 0.446 47 T N -0.960 113.604 114.554 0.017 0.000 2.833 47 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 47 T C 2.019 176.723 174.700 0.005 0.000 1.054 47 T CA 1.285 63.452 62.100 0.112 0.000 1.135 47 T CB -0.454 68.571 68.868 0.262 0.000 0.869 47 T HN -0.040 nan 8.240 nan 0.000 0.466 48 V N 1.489 121.325 119.914 -0.130 0.000 2.548 48 V HA -0.036 4.084 4.120 -0.000 0.000 0.249 48 V C 2.720 178.771 176.094 -0.072 0.000 1.055 48 V CA 1.550 63.764 62.300 -0.143 0.000 1.065 48 V CB -0.557 31.084 31.823 -0.303 0.000 0.681 48 V HN 0.508 nan 8.190 nan 0.000 0.462 49 K N 0.059 120.426 120.400 -0.055 0.000 2.209 49 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 49 K C 2.150 178.733 176.600 -0.028 0.000 1.048 49 K CA 1.088 57.361 56.287 -0.024 0.000 0.940 49 K CB -0.114 32.374 32.500 -0.019 0.000 0.729 49 K HN 0.463 nan 8.250 nan 0.000 0.451 50 K N 0.467 120.844 120.400 -0.038 0.000 2.031 50 K HA -0.013 4.307 4.320 -0.000 0.000 0.205 50 K C 0.815 177.361 176.600 -0.089 0.000 1.049 50 K CA 0.620 56.881 56.287 -0.044 0.000 0.939 50 K CB -0.019 32.465 32.500 -0.026 0.000 0.717 50 K HN 0.163 nan 8.250 nan 0.000 0.438 51 N N 1.317 119.917 118.700 -0.167 0.000 2.381 51 N HA 0.030 4.770 4.740 -0.000 0.000 0.254 51 N C 0.216 175.598 175.510 -0.213 0.000 1.264 51 N CA 0.097 52.953 53.050 -0.323 0.000 0.942 51 N CB 0.677 38.664 38.487 -0.833 0.000 1.190 51 N HN 0.012 nan 8.380 nan 0.000 0.495 52 K N 0.294 120.599 120.400 -0.159 0.000 2.546 52 K HA 0.036 4.356 4.320 -0.000 0.000 0.198 52 K C -0.233 176.478 176.600 0.185 0.000 1.028 52 K CA 0.202 56.507 56.287 0.031 0.000 1.150 52 K CB -0.297 32.240 32.500 0.062 0.000 0.876 52 K HN 0.455 nan 8.250 nan 0.000 0.508 53 H N 0.924 120.060 119.070 0.111 0.000 2.646 53 H HA 0.141 4.697 4.556 -0.000 0.000 0.325 53 H C 0.302 175.716 175.328 0.143 0.000 1.075 53 H CA -0.747 55.399 56.048 0.164 0.000 1.421 53 H CB 0.898 30.801 29.762 0.235 0.000 1.461 53 H HN -0.231 nan 8.280 nan 0.000 0.525 54 K N 1.998 122.571 120.400 0.287 0.000 2.138 54 K HA -0.006 4.314 4.320 -0.000 0.000 0.251 54 K C 0.764 177.532 176.600 0.279 0.000 1.015 54 K CA -0.159 56.281 56.287 0.255 0.000 0.917 54 K CB 0.751 33.395 32.500 0.241 0.000 1.021 54 K HN 0.463 nan 8.250 nan 0.000 0.485 55 F N 1.125 121.182 119.950 0.178 0.000 2.128 55 F HA -0.213 4.314 4.527 -0.000 0.000 0.295 55 F C 2.143 178.134 175.800 0.319 0.000 1.100 55 F CA 1.304 59.427 58.000 0.205 0.000 1.260 55 F CB -0.292 38.818 39.000 0.183 0.000 1.009 55 F HN 0.617 nan 8.300 nan 0.000 0.476 56 Y N 2.626 123.003 120.300 0.129 0.000 2.030 56 Y HA -0.138 4.412 4.550 -0.000 0.000 0.274 56 Y C -0.569 175.261 175.900 -0.117 0.000 1.153 56 Y CA 1.729 59.843 58.100 0.024 0.000 1.115 56 Y CB -2.168 36.380 38.460 0.147 0.000 0.969 56 Y HN 0.052 nan 8.280 nan 0.000 0.488 57 P HA -0.187 nan 4.420 nan 0.000 0.218 57 P C 1.223 178.441 177.300 -0.136 0.000 1.148 57 P CA 2.315 65.072 63.100 -0.571 0.000 0.822 57 P CB -0.262 30.985 31.700 -0.756 0.000 0.784 58 A N -0.559 122.229 122.820 -0.054 0.000 1.898 58 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 58 A C 2.147 179.677 177.584 -0.090 0.000 1.181 58 A CA 1.201 53.161 52.037 -0.129 0.000 0.620 58 A CB -1.752 17.234 19.000 -0.024 0.000 0.819 58 A HN 0.134 nan 8.150 nan 0.000 0.442 59 F N 0.480 120.271 119.950 -0.263 0.000 2.206 59 F HA -0.034 4.493 4.527 -0.000 0.000 0.298 59 F C 1.961 177.546 175.800 -0.359 0.000 1.090 59 F CA 1.284 59.041 58.000 -0.406 0.000 1.323 59 F CB -0.126 38.564 39.000 -0.518 0.000 1.028 59 F HN 0.150 nan 8.300 nan 0.000 0.492 60 I N -0.476 119.977 120.570 -0.195 0.000 2.264 60 I HA -0.361 3.809 4.170 -0.000 0.000 0.248 60 I C 2.369 178.340 176.117 -0.245 0.000 1.111 60 I CA 1.824 62.987 61.300 -0.228 0.000 1.382 60 I CB -0.722 37.098 38.000 -0.299 0.000 1.060 60 I HN 0.205 nan 8.210 nan 0.000 0.418 61 H N 1.365 120.230 119.070 -0.341 0.000 2.357 61 H HA -0.108 4.448 4.556 -0.000 0.000 0.301 61 H C 2.141 177.211 175.328 -0.429 0.000 1.082 61 H CA 1.819 57.613 56.048 -0.423 0.000 1.342 61 H CB -0.079 29.517 29.762 -0.277 0.000 1.389 61 H HN 0.225 nan 8.280 nan 0.000 0.511 62 I N 0.022 120.245 120.570 -0.579 0.000 2.208 62 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 62 I C 2.198 177.834 176.117 -0.802 0.000 1.097 62 I CA 1.065 61.931 61.300 -0.723 0.000 1.363 62 I CB -0.358 37.146 38.000 -0.826 0.000 1.051 62 I HN 0.268 nan 8.210 nan 0.000 0.413 63 L N 0.786 121.526 121.223 -0.805 0.000 1.994 63 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 63 L C 2.955 179.370 176.870 -0.757 0.000 1.071 63 L CA 1.478 55.831 54.840 -0.811 0.000 0.745 63 L CB -0.861 40.728 42.059 -0.784 0.000 0.892 63 L HN 0.240 nan 8.230 nan 0.000 0.431 64 A N -0.124 122.402 122.820 -0.490 0.000 1.940 64 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 64 A C 2.418 179.507 177.584 -0.825 0.000 1.176 64 A CA 1.740 53.465 52.037 -0.521 0.000 0.631 64 A CB -0.556 18.352 19.000 -0.153 0.000 0.814 64 A HN 0.306 nan 8.150 nan 0.000 0.446 65 R N -0.574 119.497 120.500 -0.715 0.000 2.066 65 R HA -0.015 4.324 4.340 -0.000 0.000 0.232 65 R C 2.049 177.992 176.300 -0.595 0.000 1.131 65 R CA 1.459 57.208 56.100 -0.585 0.000 0.955 65 R CB -0.354 29.593 30.300 -0.589 0.000 0.851 65 R HN 0.551 nan 8.270 nan 0.000 0.432 66 L N -0.044 120.778 121.223 -0.668 0.000 2.093 66 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 66 L C 2.404 178.998 176.870 -0.460 0.000 1.085 66 L CA 0.857 55.370 54.840 -0.546 0.000 0.755 66 L CB -0.427 41.295 42.059 -0.562 0.000 0.904 66 L HN 0.270 nan 8.230 nan 0.000 0.435 67 M N -0.361 118.843 119.600 -0.660 0.000 2.117 67 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 67 M C 1.713 177.772 176.300 -0.403 0.000 1.065 67 M CA 1.501 56.434 55.300 -0.612 0.000 1.114 67 M CB -1.281 30.658 32.600 -1.102 0.000 1.361 67 M HN 0.292 nan 8.290 nan 0.000 0.408 68 N N 0.139 118.509 118.700 -0.549 0.000 2.461 68 N HA 0.107 4.847 4.740 -0.000 0.000 0.188 68 N C 1.367 176.708 175.510 -0.281 0.000 1.134 68 N CA 0.615 53.407 53.050 -0.430 0.000 0.878 68 N CB 0.343 38.420 38.487 -0.682 0.000 0.972 68 N HN 0.303 nan 8.380 nan 0.000 0.456 69 A N 0.106 122.743 122.820 -0.304 0.000 1.901 69 A HA 0.051 4.371 4.320 -0.000 0.000 0.210 69 A C 0.368 177.716 177.584 -0.394 0.000 1.208 69 A CA 0.663 52.490 52.037 -0.350 0.000 0.644 69 A CB -0.145 18.588 19.000 -0.446 0.000 0.863 69 A HN 0.261 nan 8.150 nan 0.000 0.454 70 H N -0.795 118.264 119.070 -0.019 0.000 2.458 70 H HA 0.319 4.875 4.556 -0.000 0.000 0.330 70 H C -1.721 173.600 175.328 -0.013 0.000 1.111 70 H CA -1.632 54.436 56.048 0.035 0.000 1.245 70 H CB 1.603 31.490 29.762 0.210 0.000 1.456 70 H HN 0.112 nan 8.280 nan 0.000 0.488 71 P HA -0.169 nan 4.420 nan 0.000 0.218 71 P C 1.053 178.261 177.300 -0.153 0.000 1.152 71 P CA 1.096 64.146 63.100 -0.083 0.000 0.826 71 P CB 0.526 32.152 31.700 -0.123 0.000 0.790 72 E N 0.069 120.089 120.200 -0.299 0.000 2.209 72 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 72 E C 1.370 177.715 176.600 -0.424 0.000 0.993 72 E CA 1.126 57.260 56.400 -0.443 0.000 0.819 72 E CB -1.184 28.080 29.700 -0.728 0.000 0.745 72 E HN 0.260 nan 8.360 nan 0.000 0.477 73 F N 0.969 120.881 119.950 -0.064 0.000 2.789 73 F HA 0.232 4.759 4.527 -0.000 0.000 0.300 73 F C 1.739 177.515 175.800 -0.040 0.000 1.132 73 F CA 0.293 58.256 58.000 -0.061 0.000 1.404 73 F CB 0.196 39.133 39.000 -0.105 0.000 1.114 73 F HN -0.109 nan 8.300 nan 0.000 0.584 74 R N -0.592 119.964 120.500 0.092 0.000 2.613 74 R HA 0.307 4.647 4.340 -0.000 0.000 0.361 74 R C 0.161 176.562 176.300 0.168 0.000 1.072 74 R CA -0.105 56.072 56.100 0.128 0.000 1.089 74 R CB 0.277 30.623 30.300 0.076 0.000 1.343 74 R HN 0.197 nan 8.270 nan 0.000 0.571 75 M N 0.473 120.117 119.600 0.073 0.000 2.283 75 M HA 0.569 5.049 4.480 -0.000 0.000 0.314 75 M C 0.147 176.585 176.300 0.229 0.000 1.153 75 M CA -0.197 55.103 55.300 -0.001 0.000 1.084 75 M CB 1.537 34.031 32.600 -0.177 0.000 1.468 75 M HN 0.151 nan 8.290 nan 0.000 0.474 76 A N 1.559 124.494 122.820 0.193 0.000 2.438 76 A HA 0.743 5.063 4.320 -0.000 0.000 0.301 76 A C -1.985 175.742 177.584 0.238 0.000 1.101 76 A CA -0.798 51.505 52.037 0.443 0.000 0.621 76 A CB 1.528 20.856 19.000 0.546 0.000 1.350 76 A HN 0.803 nan 8.150 nan 0.000 0.496 77 M N 0.585 120.319 119.600 0.224 0.000 2.204 77 M HA 0.503 4.983 4.480 -0.000 0.000 0.293 77 M C -0.038 176.296 176.300 0.057 0.000 0.994 77 M CA -0.497 54.874 55.300 0.119 0.000 0.925 77 M CB 1.750 34.479 32.600 0.215 0.000 1.577 77 M HN 0.882 nan 8.290 nan 0.000 0.439 78 K N 2.116 122.492 120.400 -0.040 0.000 2.530 78 K HA 0.249 4.569 4.320 -0.000 0.000 0.218 78 K C -0.318 176.322 176.600 0.067 0.000 1.064 78 K CA 0.986 57.283 56.287 0.016 0.000 1.084 78 K CB 0.382 32.832 32.500 -0.083 0.000 1.392 78 K HN 0.607 nan 8.250 nan 0.000 0.465 79 D N 0.573 121.017 120.400 0.073 0.000 3.110 79 D HA 0.242 4.882 4.640 -0.000 0.000 0.254 79 D C -0.407 175.927 176.300 0.056 0.000 1.283 79 D CA 0.553 54.596 54.000 0.073 0.000 0.944 79 D CB 0.068 40.916 40.800 0.080 0.000 1.066 79 D HN 0.700 nan 8.370 nan 0.000 0.496 80 G N 1.408 110.242 108.800 0.057 0.000 2.256 80 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.272 80 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.272 80 G C 0.099 175.029 174.900 0.051 0.000 1.076 80 G CA -0.122 45.014 45.100 0.060 0.000 0.882 80 G HN 0.343 nan 8.290 nan 0.000 0.497 81 E N -1.446 118.773 120.200 0.031 0.000 2.335 81 E HA 0.573 4.922 4.350 -0.000 0.000 0.280 81 E C -0.551 176.010 176.600 -0.064 0.000 0.918 81 E CA -0.905 55.488 56.400 -0.012 0.000 0.765 81 E CB 1.397 31.084 29.700 -0.023 0.000 1.218 81 E HN 0.486 nan 8.360 nan 0.000 0.425 82 L N 5.372 126.530 121.223 -0.108 0.000 2.325 82 L HA 0.493 4.833 4.340 -0.000 0.000 0.284 82 L C -0.702 175.963 176.870 -0.341 0.000 1.089 82 L CA -0.087 54.631 54.840 -0.202 0.000 0.836 82 L CB 0.260 42.105 42.059 -0.357 0.000 1.184 82 L HN 0.423 nan 8.230 nan 0.000 0.444 83 V N 3.387 123.054 119.914 -0.411 0.000 3.181 83 V HA 0.672 4.792 4.120 -0.000 0.000 0.314 83 V C -0.287 175.453 176.094 -0.590 0.000 1.173 83 V CA -0.904 61.046 62.300 -0.583 0.000 1.052 83 V CB 2.090 33.348 31.823 -0.941 0.000 1.123 83 V HN 0.572 nan 8.190 nan 0.000 0.454 84 I N 0.606 120.817 120.570 -0.599 0.000 2.497 84 I HA 0.349 4.519 4.170 -0.000 0.000 0.284 84 I C -1.204 174.683 176.117 -0.383 0.000 1.060 84 I CA -0.170 60.874 61.300 -0.426 0.000 1.071 84 I CB 1.656 39.479 38.000 -0.296 0.000 1.216 84 I HN 0.756 nan 8.210 nan 0.000 0.442 85 W N 5.442 126.636 121.300 -0.177 0.000 2.264 85 W HA 0.081 4.741 4.660 -0.000 0.000 0.331 85 W C 1.251 177.704 176.519 -0.109 0.000 1.364 85 W CA -0.254 57.007 57.345 -0.141 0.000 1.253 85 W CB 0.263 29.637 29.460 -0.142 0.000 1.215 85 W HN 0.506 nan 8.180 nan 0.000 0.561 86 D N 1.200 121.693 120.400 0.156 0.000 2.158 86 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 86 D C 0.689 177.029 176.300 0.068 0.000 0.995 86 D CA 1.604 55.657 54.000 0.088 0.000 0.846 86 D CB 0.026 40.892 40.800 0.110 0.000 0.941 86 D HN 0.269 nan 8.370 nan 0.000 0.456 87 S N -1.385 114.359 115.700 0.073 0.000 2.556 87 S HA 0.635 5.105 4.470 -0.000 0.000 0.271 87 S C -0.853 173.606 174.600 -0.234 0.000 1.135 87 S CA -0.995 57.185 58.200 -0.034 0.000 0.858 87 S CB 2.823 66.078 63.200 0.091 0.000 1.114 87 S HN -0.160 nan 8.310 nan 0.000 0.468 88 V N 2.970 122.678 119.914 -0.343 0.000 2.638 88 V HA 0.499 4.619 4.120 -0.000 0.000 0.306 88 V C -1.125 174.788 176.094 -0.302 0.000 1.052 88 V CA -0.608 61.442 62.300 -0.417 0.000 0.885 88 V CB 1.738 33.449 31.823 -0.186 0.000 0.999 88 V HN 0.983 nan 8.190 nan 0.000 0.424 89 H N 3.953 123.034 119.070 0.020 0.000 2.479 89 H HA 0.476 5.032 4.556 -0.000 0.000 0.335 89 H C -2.566 172.777 175.328 0.025 0.000 1.142 89 H CA -2.641 53.482 56.048 0.125 0.000 1.234 89 H CB 1.589 31.402 29.762 0.085 0.000 1.503 89 H HN 0.345 nan 8.280 nan 0.000 0.510 90 P HA 0.025 nan 4.420 nan 0.000 0.272 90 P C -0.132 177.059 177.300 -0.181 0.000 1.230 90 P CA -0.156 62.714 63.100 -0.384 0.000 0.788 90 P CB 0.716 32.432 31.700 0.026 0.000 0.949 91 C N 4.408 123.499 119.300 -0.348 0.000 3.495 91 C HA 0.392 4.852 4.460 -0.000 0.000 0.201 91 C C -0.417 174.528 174.990 -0.075 0.000 1.408 91 C CA -0.779 58.097 59.018 -0.235 0.000 1.367 91 C CB -2.147 25.372 27.740 -0.370 0.000 1.845 91 C HN 0.540 nan 8.230 nan 0.000 0.500 92 Y N 1.849 122.188 120.300 0.065 0.000 2.385 92 Y HA 0.545 5.095 4.550 -0.000 0.000 0.346 92 Y C 0.789 176.844 175.900 0.259 0.000 1.270 92 Y CA -0.138 58.076 58.100 0.189 0.000 1.472 92 Y CB -0.174 38.388 38.460 0.170 0.000 1.354 92 Y HN 0.489 nan 8.280 nan 0.000 0.611 93 T N -0.472 114.396 114.554 0.524 0.000 2.918 93 T HA 0.671 5.021 4.350 -0.000 0.000 0.283 93 T C -0.693 174.245 174.700 0.398 0.000 1.001 93 T CA -0.863 61.468 62.100 0.384 0.000 1.041 93 T CB 1.522 70.611 68.868 0.368 0.000 1.028 93 T HN 0.629 nan 8.240 nan 0.000 0.511 94 V N 2.015 122.044 119.914 0.192 0.000 2.638 94 V HA 0.499 4.619 4.120 -0.000 0.000 0.306 94 V C -1.079 174.934 176.094 -0.135 0.000 1.052 94 V CA -0.954 61.395 62.300 0.082 0.000 0.885 94 V CB 1.670 33.493 31.823 -0.000 0.000 0.999 94 V HN 0.915 nan 8.190 nan 0.000 0.424 95 F N 4.043 123.898 119.950 -0.158 0.000 2.421 95 F HA 0.572 5.099 4.527 -0.000 0.000 0.337 95 F C 0.370 176.043 175.800 -0.212 0.000 1.105 95 F CA -0.288 57.597 58.000 -0.192 0.000 1.049 95 F CB 1.025 39.959 39.000 -0.109 0.000 1.139 95 F HN 0.489 nan 8.300 nan 0.000 0.479 96 H N 5.398 124.452 119.070 -0.027 0.000 2.691 96 H HA 0.198 4.754 4.556 -0.000 0.000 0.281 96 H C 0.651 176.089 175.328 0.183 0.000 1.121 96 H CA -0.244 55.835 56.048 0.052 0.000 1.254 96 H CB 0.759 30.487 29.762 -0.057 0.000 1.390 96 H HN 0.756 nan 8.280 nan 0.000 0.491 97 E N 1.696 122.098 120.200 0.338 0.000 2.110 97 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 97 E C 1.352 178.048 176.600 0.160 0.000 0.988 97 E CA 0.967 57.512 56.400 0.242 0.000 0.804 97 E CB 0.308 30.076 29.700 0.113 0.000 0.745 97 E HN 0.617 nan 8.360 nan 0.000 0.458 98 Q N -0.203 119.671 119.800 0.123 0.000 2.084 98 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 98 Q C 2.092 178.136 176.000 0.072 0.000 0.978 98 Q CA 1.636 57.484 55.803 0.075 0.000 0.844 98 Q CB -0.109 28.655 28.738 0.043 0.000 0.898 98 Q HN 0.137 nan 8.270 nan 0.000 0.426 99 T N -0.810 113.793 114.554 0.082 0.000 3.069 99 T HA 0.035 4.385 4.350 -0.000 0.000 0.252 99 T C -0.370 174.386 174.700 0.093 0.000 1.053 99 T CA -0.056 62.083 62.100 0.064 0.000 0.964 99 T CB 0.058 68.939 68.868 0.022 0.000 1.005 99 T HN 0.299 nan 8.240 nan 0.000 0.532 100 E N 1.915 122.201 120.200 0.143 0.000 2.360 100 E HA -0.158 4.192 4.350 -0.000 0.000 0.238 100 E C -0.057 176.588 176.600 0.076 0.000 1.186 100 E CA 0.687 57.201 56.400 0.189 0.000 0.719 100 E CB -1.869 27.938 29.700 0.178 0.000 1.236 100 E HN 0.756 nan 8.360 nan 0.000 0.386 101 T N -2.639 111.885 114.554 -0.050 0.000 2.693 101 T HA 0.794 5.144 4.350 -0.000 0.000 0.278 101 T C -0.398 174.106 174.700 -0.327 0.000 0.994 101 T CA -0.796 61.260 62.100 -0.074 0.000 1.033 101 T CB 1.790 70.691 68.868 0.055 0.000 1.342 101 T HN 0.248 nan 8.240 nan 0.000 0.538 102 F N -1.143 118.552 119.950 -0.426 0.000 2.675 102 F HA 0.928 5.455 4.527 -0.000 0.000 0.324 102 F C -0.950 174.674 175.800 -0.293 0.000 1.106 102 F CA -1.340 56.325 58.000 -0.558 0.000 0.970 102 F CB 1.376 40.066 39.000 -0.517 0.000 1.385 102 F HN 0.706 nan 8.300 nan 0.000 0.489 103 S N -0.300 115.091 115.700 -0.515 0.000 2.627 103 S HA 0.811 5.281 4.470 -0.000 0.000 0.283 103 S C -1.573 172.817 174.600 -0.350 0.000 1.127 103 S CA -0.850 57.052 58.200 -0.497 0.000 0.863 103 S CB 1.885 64.951 63.200 -0.224 0.000 1.121 103 S HN 0.719 nan 8.310 nan 0.000 0.479 104 S N 1.866 117.289 115.700 -0.461 0.000 2.672 104 S HA 0.675 5.145 4.470 -0.000 0.000 0.291 104 S C -1.054 173.351 174.600 -0.325 0.000 1.145 104 S CA -0.788 57.222 58.200 -0.316 0.000 1.013 104 S CB 0.753 63.774 63.200 -0.297 0.000 1.017 104 S HN 0.677 nan 8.310 nan 0.000 0.487 105 L N 0.182 121.145 121.223 -0.434 0.000 2.424 105 L HA 0.844 5.184 4.340 -0.000 0.000 0.258 105 L C -0.772 175.702 176.870 -0.660 0.000 0.995 105 L CA -1.130 53.385 54.840 -0.541 0.000 0.821 105 L CB 1.339 42.995 42.059 -0.672 0.000 1.383 105 L HN 0.773 nan 8.230 nan 0.000 0.410 106 W N 0.577 121.651 121.300 -0.377 0.000 2.225 106 W HA 0.769 5.429 4.660 -0.000 0.000 0.377 106 W C -0.689 175.795 176.519 -0.058 0.000 1.418 106 W CA -1.153 56.055 57.345 -0.228 0.000 1.562 106 W CB 0.710 30.075 29.460 -0.158 0.000 1.297 106 W HN 0.689 nan 8.180 nan 0.000 0.686 107 S N 0.599 116.598 115.700 0.498 0.000 2.584 107 S HA 0.036 4.506 4.470 -0.000 0.000 0.282 107 S C -0.818 174.058 174.600 0.460 0.000 1.138 107 S CA -0.527 57.910 58.200 0.394 0.000 0.987 107 S CB 0.574 64.019 63.200 0.408 0.000 1.137 107 S HN 0.369 nan 8.310 nan 0.000 0.457 108 E N 2.878 123.245 120.200 0.279 0.000 2.966 108 E HA -0.141 4.209 4.350 -0.000 0.000 0.254 108 E C -0.461 176.404 176.600 0.441 0.000 0.923 108 E CA 0.811 57.271 56.400 0.100 0.000 0.960 108 E CB 0.003 29.753 29.700 0.084 0.000 0.901 108 E HN 0.599 nan 8.360 nan 0.000 0.525 109 Y N 4.142 124.699 120.300 0.428 0.000 2.346 109 Y HA 0.133 4.683 4.550 -0.000 0.000 0.330 109 Y C -0.166 175.987 175.900 0.422 0.000 1.178 109 Y CA 0.102 58.485 58.100 0.472 0.000 1.331 109 Y CB 0.681 39.361 38.460 0.368 0.000 1.253 109 Y HN 0.470 nan 8.280 nan 0.000 0.529 110 H N 5.316 123.966 119.070 -0.699 0.000 3.083 110 H HA 0.158 4.714 4.556 -0.000 0.000 0.339 110 H C -0.312 174.622 175.328 -0.656 0.000 1.020 110 H CA -0.410 55.304 56.048 -0.557 0.000 1.360 110 H CB 1.399 31.116 29.762 -0.076 0.000 1.811 110 H HN 0.867 nan 8.280 nan 0.000 0.493 111 D N 2.198 122.020 120.400 -0.964 0.000 2.133 111 D HA -0.194 4.446 4.640 -0.000 0.000 0.195 111 D C 0.517 176.798 176.300 -0.032 0.000 0.997 111 D CA 0.827 54.607 54.000 -0.367 0.000 0.840 111 D CB 0.067 40.738 40.800 -0.215 0.000 0.947 111 D HN 0.396 nan 8.370 nan 0.000 0.452 112 D N -0.457 119.867 120.400 -0.126 0.000 2.346 112 D HA -0.068 4.572 4.640 -0.000 0.000 0.260 112 D C 0.602 176.994 176.300 0.153 0.000 1.252 112 D CA -0.347 53.734 54.000 0.135 0.000 0.895 112 D CB 0.263 41.209 40.800 0.244 0.000 1.097 112 D HN -0.052 nan 8.370 nan 0.000 0.489 113 F N 6.077 125.931 119.950 -0.161 0.000 2.087 113 F HA -0.246 4.281 4.527 -0.000 0.000 0.299 113 F C 1.986 177.662 175.800 -0.208 0.000 1.100 113 F CA 1.630 59.309 58.000 -0.535 0.000 1.226 113 F CB -0.069 38.647 39.000 -0.473 0.000 0.983 113 F HN 0.407 nan 8.300 nan 0.000 0.479 114 R N -0.366 119.860 120.500 -0.456 0.000 2.117 114 R HA -0.237 4.103 4.340 -0.000 0.000 0.243 114 R C 2.113 178.211 176.300 -0.337 0.000 1.143 114 R CA 1.883 57.682 56.100 -0.501 0.000 0.968 114 R CB -0.640 29.542 30.300 -0.196 0.000 0.863 114 R HN 0.353 nan 8.270 nan 0.000 0.444 115 Q N -0.645 119.045 119.800 -0.182 0.000 2.311 115 Q HA -0.045 4.295 4.340 -0.000 0.000 0.203 115 Q C 1.444 177.370 176.000 -0.124 0.000 0.954 115 Q CA 0.873 56.551 55.803 -0.208 0.000 0.885 115 Q CB -0.064 28.419 28.738 -0.425 0.000 0.963 115 Q HN 0.271 nan 8.270 nan 0.000 0.471 116 F N -0.098 119.728 119.950 -0.206 0.000 2.128 116 F HA -0.073 4.454 4.527 -0.000 0.000 0.295 116 F C 1.654 177.403 175.800 -0.084 0.000 1.100 116 F CA 0.867 58.813 58.000 -0.091 0.000 1.260 116 F CB -0.248 38.733 39.000 -0.033 0.000 1.009 116 F HN 0.102 nan 8.300 nan 0.000 0.476 117 L N -0.422 120.584 121.223 -0.362 0.000 2.187 117 L HA -0.254 4.086 4.340 -0.000 0.000 0.213 117 L C 2.374 179.128 176.870 -0.193 0.000 1.100 117 L CA 1.770 56.412 54.840 -0.330 0.000 0.765 117 L CB -0.615 41.166 42.059 -0.463 0.000 0.904 117 L HN 0.298 nan 8.230 nan 0.000 0.437 118 H N -0.443 118.469 119.070 -0.263 0.000 2.395 118 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 118 H C 2.110 177.329 175.328 -0.181 0.000 1.070 118 H CA 2.108 58.042 56.048 -0.189 0.000 1.356 118 H CB 0.101 29.756 29.762 -0.180 0.000 1.401 118 H HN 0.374 nan 8.280 nan 0.000 0.524 119 I N -0.605 119.926 120.570 -0.066 0.000 2.353 119 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 119 I C 1.967 177.975 176.117 -0.182 0.000 1.119 119 I CA 0.862 62.101 61.300 -0.101 0.000 1.417 119 I CB -0.372 37.566 38.000 -0.103 0.000 1.078 119 I HN 0.306 nan 8.210 nan 0.000 0.421 120 Y N 2.075 122.080 120.300 -0.492 0.000 2.070 120 Y HA -0.298 4.252 4.550 -0.000 0.000 0.279 120 Y C 2.858 178.622 175.900 -0.225 0.000 1.134 120 Y CA 2.034 59.867 58.100 -0.445 0.000 1.113 120 Y CB -0.485 37.586 38.460 -0.649 0.000 0.981 120 Y HN 0.012 nan 8.280 nan 0.000 0.487 121 S N 0.249 115.833 115.700 -0.193 0.000 2.387 121 S HA -0.325 4.145 4.470 -0.000 0.000 0.230 121 S C 1.983 176.446 174.600 -0.230 0.000 1.035 121 S CA 1.603 59.672 58.200 -0.218 0.000 1.014 121 S CB -0.519 62.606 63.200 -0.126 0.000 0.836 121 S HN 0.626 nan 8.310 nan 0.000 0.466 122 Q N 0.712 120.383 119.800 -0.216 0.000 2.050 122 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 122 Q C 1.364 177.283 176.000 -0.135 0.000 0.980 122 Q CA 1.522 57.220 55.803 -0.174 0.000 0.840 122 Q CB -0.090 28.567 28.738 -0.136 0.000 0.898 122 Q HN 0.404 nan 8.270 nan 0.000 0.424 123 D N -0.545 119.784 120.400 -0.118 0.000 2.117 123 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 123 D C 1.961 178.275 176.300 0.024 0.000 0.982 123 D CA 0.953 54.945 54.000 -0.014 0.000 0.828 123 D CB 0.064 40.821 40.800 -0.071 0.000 0.967 123 D HN 0.131 nan 8.370 nan 0.000 0.464 124 V N 1.507 121.330 119.914 -0.151 0.000 2.343 124 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 124 V C 2.541 178.590 176.094 -0.074 0.000 1.051 124 V CA 1.719 63.939 62.300 -0.134 0.000 1.036 124 V CB -0.735 30.892 31.823 -0.327 0.000 0.654 124 V HN 0.153 nan 8.190 nan 0.000 0.451 125 A N -1.247 121.503 122.820 -0.117 0.000 1.858 125 A HA -0.269 4.051 4.320 -0.000 0.000 0.216 125 A C 2.269 179.762 177.584 -0.153 0.000 1.190 125 A CA 2.151 54.119 52.037 -0.116 0.000 0.617 125 A CB -1.232 17.689 19.000 -0.130 0.000 0.827 125 A HN 0.556 nan 8.150 nan 0.000 0.443 126 C N -2.213 116.942 119.300 -0.243 0.000 2.449 126 C HA 0.063 4.523 4.460 -0.000 0.000 0.283 126 C C 1.311 175.894 174.990 -0.679 0.000 1.453 126 C CA 0.822 59.545 59.018 -0.491 0.000 1.779 126 C CB -1.592 25.735 27.740 -0.687 0.000 1.779 126 C HN 0.678 nan 8.230 nan 0.000 0.546 127 Y N -2.134 118.097 120.300 -0.116 0.000 2.666 127 Y HA 0.254 4.804 4.550 -0.000 0.000 0.260 127 Y C 2.131 177.994 175.900 -0.061 0.000 1.089 127 Y CA 0.378 58.412 58.100 -0.110 0.000 1.246 127 Y CB -0.922 37.445 38.460 -0.155 0.000 1.353 127 Y HN 0.089 nan 8.280 nan 0.000 0.558 128 G N 0.749 109.595 108.800 0.076 0.000 2.503 128 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.221 128 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.221 128 G C 1.203 176.182 174.900 0.132 0.000 1.131 128 G CA 1.501 46.656 45.100 0.091 0.000 0.756 128 G HN 0.272 nan 8.290 nan 0.000 0.572 129 E N -0.205 120.020 120.200 0.041 0.000 2.481 129 E HA 0.121 4.471 4.350 -0.000 0.000 0.198 129 E C 0.389 176.911 176.600 -0.130 0.000 1.027 129 E CA -0.452 55.928 56.400 -0.034 0.000 0.900 129 E CB 0.165 29.836 29.700 -0.049 0.000 0.993 129 E HN 0.254 nan 8.360 nan 0.000 0.482 130 N N 1.239 119.906 118.700 -0.055 0.000 2.405 130 N HA 0.021 4.761 4.740 -0.000 0.000 0.260 130 N C 0.523 175.917 175.510 -0.194 0.000 1.152 130 N CA 0.134 53.129 53.050 -0.091 0.000 0.948 130 N CB 0.484 38.983 38.487 0.020 0.000 1.111 130 N HN 0.123 nan 8.380 nan 0.000 0.485 131 L N 1.483 122.523 121.223 -0.304 0.000 2.549 131 L HA 0.016 4.356 4.340 -0.000 0.000 0.229 131 L C 0.957 177.706 176.870 -0.201 0.000 1.158 131 L CA 0.089 54.720 54.840 -0.349 0.000 0.842 131 L CB -0.565 41.336 42.059 -0.263 0.000 0.952 131 L HN 0.497 nan 8.230 nan 0.000 0.452 132 A N -0.120 122.528 122.820 -0.285 0.000 2.451 132 A HA 0.120 4.440 4.320 -0.000 0.000 0.266 132 A C 0.896 178.089 177.584 -0.653 0.000 1.119 132 A CA -0.383 51.269 52.037 -0.641 0.000 0.786 132 A CB -0.088 18.527 19.000 -0.641 0.000 1.061 132 A HN 0.360 nan 8.150 nan 0.000 0.503 133 Y N 2.042 122.243 120.300 -0.166 0.000 2.029 133 Y HA -0.216 4.334 4.550 -0.000 0.000 0.269 133 Y C 0.401 175.976 175.900 -0.541 0.000 1.201 133 Y CA 1.212 59.072 58.100 -0.401 0.000 1.115 133 Y CB -0.885 37.420 38.460 -0.259 0.000 0.945 133 Y HN 0.436 nan 8.280 nan 0.000 0.497 134 F N 2.445 122.314 119.950 -0.136 0.000 2.451 134 F HA 0.392 4.919 4.527 -0.000 0.000 0.367 134 F C -1.719 173.943 175.800 -0.231 0.000 1.100 134 F CA -2.874 55.099 58.000 -0.046 0.000 1.171 134 F CB 1.214 40.358 39.000 0.239 0.000 1.405 134 F HN -0.115 nan 8.300 nan 0.000 0.482 135 P HA -0.134 nan 4.420 nan 0.000 0.221 135 P C 0.569 177.653 177.300 -0.360 0.000 1.150 135 P CA 1.340 64.264 63.100 -0.294 0.000 0.800 135 P CB 0.376 31.878 31.700 -0.328 0.000 0.787 136 K N -0.918 119.219 120.400 -0.439 0.000 2.358 136 K HA 0.339 4.659 4.320 -0.000 0.000 0.200 136 K C 1.174 177.856 176.600 0.136 0.000 1.030 136 K CA 0.425 56.466 56.287 -0.411 0.000 1.097 136 K CB 0.579 32.410 32.500 -1.114 0.000 0.862 136 K HN 0.147 nan 8.250 nan 0.000 0.534 137 G N 1.841 110.779 108.800 0.229 0.000 2.527 137 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.227 137 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.227 137 G C -1.148 174.004 174.900 0.420 0.000 1.291 137 G CA -0.675 44.626 45.100 0.334 0.000 0.904 137 G HN 0.142 nan 8.290 nan 0.000 0.577 138 F N 0.430 120.434 119.950 0.091 0.000 2.482 138 F HA 0.774 5.301 4.527 -0.000 0.000 0.331 138 F C 0.515 176.233 175.800 -0.138 0.000 1.115 138 F CA -0.886 57.087 58.000 -0.046 0.000 0.955 138 F CB 1.382 40.279 39.000 -0.171 0.000 1.136 138 F HN 0.461 nan 8.300 nan 0.000 0.452 139 I N 5.294 125.584 120.570 -0.466 0.000 2.412 139 I HA 0.189 4.359 4.170 -0.000 0.000 0.296 139 I C 0.872 176.752 176.117 -0.396 0.000 0.987 139 I CA -0.320 60.644 61.300 -0.559 0.000 1.180 139 I CB 1.955 39.339 38.000 -1.028 0.000 1.340 139 I HN 0.725 nan 8.210 nan 0.000 0.455 140 E N 4.042 124.059 120.200 -0.306 0.000 2.160 140 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 140 E C 0.159 176.344 176.600 -0.692 0.000 0.991 140 E CA 0.904 57.134 56.400 -0.283 0.000 0.810 140 E CB -0.090 29.494 29.700 -0.194 0.000 0.742 140 E HN 0.576 nan 8.360 nan 0.000 0.466 141 N N 1.269 119.331 118.700 -1.062 0.000 2.564 141 N HA 0.242 4.982 4.740 -0.000 0.000 0.248 141 N C -0.591 174.503 175.510 -0.692 0.000 0.986 141 N CA -0.232 52.089 53.050 -1.214 0.000 0.921 141 N CB 0.972 38.380 38.487 -1.797 0.000 1.136 141 N HN 0.012 nan 8.380 nan 0.000 0.509 142 M N -0.490 118.821 119.600 -0.483 0.000 2.426 142 M HA 0.486 4.966 4.480 -0.000 0.000 0.289 142 M C -1.924 174.180 176.300 -0.326 0.000 1.168 142 M CA -1.079 53.983 55.300 -0.397 0.000 0.933 142 M CB 1.807 34.074 32.600 -0.555 0.000 1.750 142 M HN 0.142 nan 8.290 nan 0.000 0.494 143 F N 0.654 120.408 119.950 -0.326 0.000 2.443 143 F HA 0.872 5.399 4.527 -0.000 0.000 0.335 143 F C -1.632 174.070 175.800 -0.163 0.000 1.104 143 F CA -1.195 56.722 58.000 -0.139 0.000 1.013 143 F CB 0.611 39.635 39.000 0.039 0.000 1.136 143 F HN 0.464 nan 8.300 nan 0.000 0.470 144 F N 2.144 122.196 119.950 0.170 0.000 2.399 144 F HA 0.564 5.091 4.527 -0.000 0.000 0.342 144 F C -0.048 175.873 175.800 0.202 0.000 1.106 144 F CA -0.867 57.211 58.000 0.130 0.000 1.196 144 F CB 1.462 40.614 39.000 0.253 0.000 1.163 144 F HN 0.317 nan 8.300 nan 0.000 0.547 145 V N 2.558 122.654 119.914 0.303 0.000 2.443 145 V HA 0.250 4.370 4.120 -0.000 0.000 0.272 145 V C -0.389 175.932 176.094 0.377 0.000 1.002 145 V CA -0.659 61.837 62.300 0.327 0.000 0.840 145 V CB 0.810 32.729 31.823 0.161 0.000 1.042 145 V HN 0.799 nan 8.190 nan 0.000 0.446 146 S N 2.677 118.582 115.700 0.342 0.000 2.652 146 S HA 0.871 5.341 4.470 -0.000 0.000 0.270 146 S C 0.270 175.006 174.600 0.226 0.000 1.243 146 S CA -0.145 58.207 58.200 0.253 0.000 0.999 146 S CB 1.792 65.078 63.200 0.143 0.000 0.973 146 S HN 1.042 nan 8.310 nan 0.000 0.544 147 A N 1.755 124.672 122.820 0.162 0.000 2.435 147 A HA 0.762 5.082 4.320 -0.000 0.000 0.304 147 A C -0.916 176.697 177.584 0.049 0.000 1.064 147 A CA -0.795 51.311 52.037 0.115 0.000 0.727 147 A CB 0.889 19.912 19.000 0.039 0.000 1.284 147 A HN 0.650 nan 8.150 nan 0.000 0.415 148 N N 2.057 120.798 118.700 0.068 0.000 2.703 148 N HA 0.264 5.004 4.740 -0.000 0.000 0.283 148 N C -2.361 173.215 175.510 0.111 0.000 1.851 148 N CA -1.031 52.078 53.050 0.098 0.000 0.826 148 N CB 1.636 40.215 38.487 0.153 0.000 1.239 148 N HN 0.411 nan 8.380 nan 0.000 0.495 149 P HA -0.084 nan 4.420 nan 0.000 0.230 149 P C 1.028 178.470 177.300 0.238 0.000 1.158 149 P CA 0.611 63.750 63.100 0.065 0.000 0.769 149 P CB 0.365 32.049 31.700 -0.026 0.000 0.807 150 W N 0.243 121.473 121.300 -0.116 0.000 3.139 150 W HA 0.238 4.898 4.660 -0.000 0.000 0.260 150 W C -0.090 176.389 176.519 -0.066 0.000 1.312 150 W CA -0.116 57.163 57.345 -0.110 0.000 1.606 150 W CB 0.942 30.327 29.460 -0.125 0.000 1.118 150 W HN -0.327 nan 8.180 nan 0.000 0.675 151 V N 1.098 121.083 119.914 0.118 0.000 2.567 151 V HA 0.247 4.367 4.120 -0.000 0.000 0.298 151 V C -0.416 175.707 176.094 0.047 0.000 1.047 151 V CA -0.469 61.863 62.300 0.054 0.000 0.880 151 V CB 1.764 33.664 31.823 0.129 0.000 1.009 151 V HN -0.148 nan 8.190 nan 0.000 0.429 152 S N 7.865 123.511 115.700 -0.089 0.000 3.036 152 S HA 0.404 4.874 4.470 -0.000 0.000 0.301 152 S C -0.206 174.273 174.600 -0.201 0.000 1.205 152 S CA -0.580 57.473 58.200 -0.246 0.000 0.999 152 S CB -0.828 62.158 63.200 -0.356 0.000 1.337 152 S HN 0.771 nan 8.310 nan 0.000 0.515 153 F N 2.174 122.063 119.950 -0.102 0.000 2.380 153 F HA 0.553 5.080 4.527 -0.000 0.000 0.325 153 F C 1.299 177.067 175.800 -0.053 0.000 1.136 153 F CA -0.682 57.296 58.000 -0.037 0.000 1.171 153 F CB 0.450 39.501 39.000 0.084 0.000 1.230 153 F HN 0.228 nan 8.300 nan 0.000 0.554 154 T N -0.074 114.630 114.554 0.251 0.000 3.044 154 T HA 0.271 4.621 4.350 -0.000 0.000 0.260 154 T C -0.354 174.522 174.700 0.294 0.000 1.019 154 T CA 0.479 62.674 62.100 0.159 0.000 0.921 154 T CB -0.551 68.366 68.868 0.080 0.000 1.053 154 T HN 0.848 nan 8.240 nan 0.000 0.533 155 S N 0.046 116.034 115.700 0.481 0.000 2.558 155 S HA 0.636 5.106 4.470 -0.000 0.000 0.277 155 S C -2.374 172.350 174.600 0.208 0.000 1.143 155 S CA -0.633 57.765 58.200 0.330 0.000 0.865 155 S CB 1.233 64.526 63.200 0.154 0.000 1.102 155 S HN 0.228 nan 8.310 nan 0.000 0.454 156 F N 3.952 123.844 119.950 -0.097 0.000 2.651 156 F HA 0.453 4.980 4.527 -0.000 0.000 0.329 156 F C -1.570 174.145 175.800 -0.140 0.000 1.186 156 F CA -0.433 57.360 58.000 -0.344 0.000 1.046 156 F CB 1.364 39.804 39.000 -0.934 0.000 1.296 156 F HN 0.690 nan 8.300 nan 0.000 0.497 157 D N 6.317 126.417 120.400 -0.500 0.000 2.498 157 D HA 0.366 5.006 4.640 -0.000 0.000 0.247 157 D C -1.995 174.090 176.300 -0.358 0.000 1.070 157 D CA -0.492 53.355 54.000 -0.255 0.000 0.842 157 D CB 2.436 43.145 40.800 -0.152 0.000 1.361 157 D HN 0.582 nan 8.370 nan 0.000 0.484 158 L N 3.956 125.118 121.223 -0.101 0.000 2.280 158 L HA 0.417 4.757 4.340 -0.000 0.000 0.287 158 L C -1.048 175.798 176.870 -0.040 0.000 1.023 158 L CA -0.540 54.267 54.840 -0.055 0.000 0.819 158 L CB 1.057 43.174 42.059 0.096 0.000 1.212 158 L HN 0.359 nan 8.230 nan 0.000 0.420 159 N N 4.977 123.632 118.700 -0.074 0.000 2.511 159 N HA 0.358 5.098 4.740 -0.000 0.000 0.249 159 N C -1.053 174.414 175.510 -0.071 0.000 0.971 159 N CA -0.325 52.691 53.050 -0.056 0.000 0.938 159 N CB 1.423 39.872 38.487 -0.063 0.000 1.131 159 N HN 0.472 nan 8.380 nan 0.000 0.505 160 V N 1.333 121.200 119.914 -0.078 0.000 2.716 160 V HA 0.730 4.850 4.120 -0.000 0.000 0.304 160 V C 1.286 177.327 176.094 -0.088 0.000 1.053 160 V CA -0.446 61.777 62.300 -0.129 0.000 0.984 160 V CB 0.971 32.640 31.823 -0.258 0.000 1.021 160 V HN 0.547 nan 8.190 nan 0.000 0.467 161 A N 3.010 125.776 122.820 -0.091 0.000 1.843 161 A HA 0.087 4.407 4.320 -0.000 0.000 0.213 161 A C 1.302 178.858 177.584 -0.047 0.000 1.202 161 A CA 1.309 53.311 52.037 -0.059 0.000 0.607 161 A CB -0.728 18.239 19.000 -0.055 0.000 0.847 161 A HN 0.954 nan 8.150 nan 0.000 0.445 162 N N 0.222 118.883 118.700 -0.063 0.000 2.527 162 N HA 0.410 5.150 4.740 -0.000 0.000 0.236 162 N C 0.408 175.903 175.510 -0.024 0.000 0.999 162 N CA -0.190 52.840 53.050 -0.034 0.000 0.935 162 N CB 0.527 38.991 38.487 -0.037 0.000 1.132 162 N HN 0.414 nan 8.380 nan 0.000 0.511 163 M N -0.474 119.156 119.600 0.049 0.000 2.383 163 M HA 0.413 4.893 4.480 -0.000 0.000 0.247 163 M C -0.704 175.759 176.300 0.271 0.000 1.117 163 M CA -0.359 55.047 55.300 0.176 0.000 0.995 163 M CB 0.054 32.752 32.600 0.164 0.000 1.480 163 M HN 0.097 nan 8.290 nan 0.000 0.485 164 D N 3.822 124.308 120.400 0.144 0.000 2.402 164 D HA 0.068 4.708 4.640 -0.000 0.000 0.268 164 D C -0.041 176.246 176.300 -0.022 0.000 1.294 164 D CA 0.949 55.007 54.000 0.095 0.000 0.945 164 D CB -0.283 40.547 40.800 0.050 0.000 1.112 164 D HN 0.536 nan 8.370 nan 0.000 0.517 165 N N 1.062 119.629 118.700 -0.221 0.000 2.753 165 N HA -0.283 4.457 4.740 -0.000 0.000 0.251 165 N C -0.404 174.523 175.510 -0.971 0.000 1.097 165 N CA -0.128 52.386 53.050 -0.893 0.000 0.786 165 N CB -1.122 37.124 38.487 -0.402 0.000 1.137 165 N HN 0.357 nan 8.380 nan 0.000 0.566 166 F N 1.502 121.178 119.950 -0.456 0.000 2.566 166 F HA 0.295 4.822 4.527 -0.000 0.000 0.349 166 F C 0.212 176.051 175.800 0.065 0.000 1.245 166 F CA -0.620 57.312 58.000 -0.113 0.000 1.169 166 F CB -0.222 38.828 39.000 0.084 0.000 1.470 166 F HN -0.050 nan 8.300 nan 0.000 0.634 167 F N 3.314 123.188 119.950 -0.126 0.000 2.749 167 F HA 0.364 4.891 4.527 -0.000 0.000 0.300 167 F C 1.455 177.137 175.800 -0.196 0.000 1.103 167 F CA -0.382 57.541 58.000 -0.128 0.000 1.342 167 F CB -1.121 37.880 39.000 0.002 0.000 1.098 167 F HN 0.411 nan 8.300 nan 0.000 0.586 168 A N 3.799 126.494 122.820 -0.210 0.000 2.438 168 A HA 0.346 4.666 4.320 -0.000 0.000 0.280 168 A C -2.096 175.465 177.584 -0.038 0.000 1.160 168 A CA -1.270 50.766 52.037 -0.002 0.000 0.821 168 A CB -0.731 18.419 19.000 0.250 0.000 1.101 168 A HN -0.086 nan 8.150 nan 0.000 0.515 169 P HA 0.196 nan 4.420 nan 0.000 0.269 169 P C -0.619 176.880 177.300 0.331 0.000 1.209 169 P CA 0.077 63.272 63.100 0.159 0.000 0.776 169 P CB 0.942 32.738 31.700 0.161 0.000 0.876 170 V N 3.766 123.808 119.914 0.214 0.000 2.444 170 V HA 0.366 4.486 4.120 -0.000 0.000 0.294 170 V C -0.039 176.132 176.094 0.129 0.000 1.022 170 V CA -0.363 62.138 62.300 0.336 0.000 0.850 170 V CB 0.892 32.932 31.823 0.361 0.000 0.992 170 V HN 0.366 nan 8.190 nan 0.000 0.426 171 F N 1.865 121.994 119.950 0.299 0.000 2.440 171 F HA 0.771 5.298 4.527 -0.000 0.000 0.328 171 F C 0.610 176.519 175.800 0.183 0.000 1.070 171 F CA -0.328 57.815 58.000 0.238 0.000 1.011 171 F CB 2.382 41.544 39.000 0.270 0.000 1.226 171 F HN 0.357 nan 8.300 nan 0.000 0.491 172 T N 3.216 117.963 114.554 0.320 0.000 3.293 172 T HA 0.427 4.777 4.350 -0.000 0.000 0.320 172 T C -0.702 174.120 174.700 0.203 0.000 0.995 172 T CA -0.771 61.368 62.100 0.065 0.000 1.041 172 T CB 1.033 69.593 68.868 -0.513 0.000 1.058 172 T HN 0.550 nan 8.240 nan 0.000 0.453 173 M N 1.394 121.127 119.600 0.222 0.000 2.598 173 M HA 0.954 5.434 4.480 -0.000 0.000 0.317 173 M C -0.076 176.348 176.300 0.207 0.000 1.179 173 M CA -0.714 54.712 55.300 0.211 0.000 0.936 173 M CB 1.963 34.632 32.600 0.116 0.000 1.713 173 M HN 0.630 nan 8.290 nan 0.000 0.460 174 G N 0.768 109.610 108.800 0.071 0.000 3.176 174 G HA2 0.435 4.395 3.960 -0.000 0.000 0.272 174 G HA3 0.435 4.395 3.960 -0.000 0.000 0.272 174 G C -1.630 173.245 174.900 -0.041 0.000 1.349 174 G CA -1.030 44.093 45.100 0.039 0.000 0.953 174 G HN 0.899 nan 8.290 nan 0.000 0.559 175 K N 0.554 120.902 120.400 -0.086 0.000 2.419 175 K HA 0.096 4.416 4.320 -0.000 0.000 0.282 175 K C -0.456 176.028 176.600 -0.193 0.000 1.056 175 K CA -0.246 55.926 56.287 -0.191 0.000 1.035 175 K CB -0.203 32.190 32.500 -0.177 0.000 0.921 175 K HN 0.466 nan 8.250 nan 0.000 0.472 176 Y N 3.527 123.788 120.300 -0.065 0.000 2.397 176 Y HA 0.259 4.809 4.550 -0.000 0.000 0.335 176 Y C -0.499 175.487 175.900 0.144 0.000 1.213 176 Y CA -1.025 57.092 58.100 0.028 0.000 1.391 176 Y CB 0.132 38.565 38.460 -0.045 0.000 1.293 176 Y HN 0.375 nan 8.280 nan 0.000 0.557 177 Y N -0.938 119.402 120.300 0.066 0.000 2.536 177 Y HA 0.745 5.295 4.550 -0.000 0.000 0.347 177 Y C -0.707 175.220 175.900 0.045 0.000 1.000 177 Y CA -2.950 55.158 58.100 0.014 0.000 1.051 177 Y CB 0.484 38.923 38.460 -0.034 0.000 1.259 177 Y HN 0.666 nan 8.280 nan 0.000 0.468 178 T N 3.603 118.161 114.554 0.007 0.000 2.889 178 T HA 0.398 4.748 4.350 -0.000 0.000 0.291 178 T C -0.695 173.893 174.700 -0.186 0.000 0.995 178 T CA -0.497 61.551 62.100 -0.086 0.000 1.092 178 T CB 0.580 69.438 68.868 -0.017 0.000 0.954 178 T HN 0.676 nan 8.240 nan 0.000 0.506 179 Q N 1.652 121.331 119.800 -0.202 0.000 3.025 179 Q HA 0.427 4.767 4.340 -0.000 0.000 0.216 179 Q C 0.006 175.937 176.000 -0.115 0.000 0.828 179 Q CA -0.403 55.289 55.803 -0.186 0.000 0.806 179 Q CB 0.447 28.997 28.738 -0.312 0.000 1.423 179 Q HN 1.094 nan 8.270 nan 0.000 0.455 180 G N 3.950 112.707 108.800 -0.071 0.000 2.374 180 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.289 180 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.289 180 G C 0.061 174.935 174.900 -0.044 0.000 1.004 180 G CA 0.440 45.511 45.100 -0.048 0.000 1.292 180 G HN 0.926 nan 8.290 nan 0.000 0.502 181 D N -1.777 118.601 120.400 -0.037 0.000 3.006 181 D HA -0.171 4.469 4.640 -0.000 0.000 0.208 181 D C 0.798 177.078 176.300 -0.035 0.000 1.116 181 D CA 2.211 56.194 54.000 -0.029 0.000 0.998 181 D CB -0.751 40.037 40.800 -0.020 0.000 1.124 181 D HN 0.902 nan 8.370 nan 0.000 0.413 182 K N -0.249 120.118 120.400 -0.055 0.000 2.375 182 K HA 0.661 4.981 4.320 -0.000 0.000 0.249 182 K C -0.563 175.984 176.600 -0.089 0.000 0.942 182 K CA -0.802 55.448 56.287 -0.061 0.000 0.806 182 K CB 3.177 35.638 32.500 -0.065 0.000 1.227 182 K HN -0.216 nan 8.250 nan 0.000 0.430 183 V N 4.322 124.198 119.914 -0.063 0.000 2.350 183 V HA 0.360 4.480 4.120 -0.000 0.000 0.285 183 V C -0.475 175.600 176.094 -0.032 0.000 1.014 183 V CA -0.802 61.466 62.300 -0.052 0.000 0.831 183 V CB 0.808 32.619 31.823 -0.021 0.000 1.000 183 V HN 0.562 nan 8.190 nan 0.000 0.433 184 L N 5.014 126.194 121.223 -0.072 0.000 2.344 184 L HA 0.720 5.060 4.340 -0.000 0.000 0.272 184 L C -0.224 176.811 176.870 0.275 0.000 1.035 184 L CA -0.476 54.394 54.840 0.050 0.000 0.807 184 L CB 1.803 43.842 42.059 -0.034 0.000 1.237 184 L HN 0.594 nan 8.230 nan 0.000 0.442 185 M N 4.445 124.172 119.600 0.210 0.000 2.267 185 M HA 0.480 4.960 4.480 -0.000 0.000 0.289 185 M C -2.736 173.569 176.300 0.009 0.000 1.043 185 M CA -1.677 53.708 55.300 0.143 0.000 0.928 185 M CB 2.867 35.524 32.600 0.095 0.000 1.613 185 M HN 0.185 nan 8.290 nan 0.000 0.450 186 P HA 0.268 nan 4.420 nan 0.000 0.271 186 P C -1.622 175.544 177.300 -0.224 0.000 1.216 186 P CA -0.338 62.508 63.100 -0.425 0.000 0.771 186 P CB 1.160 32.123 31.700 -1.228 0.000 0.864 187 L N 2.516 123.770 121.223 0.052 0.000 2.513 187 L HA 0.756 5.096 4.340 -0.000 0.000 0.261 187 L C -1.745 175.337 176.870 0.353 0.000 0.945 187 L CA -0.780 54.221 54.840 0.269 0.000 0.848 187 L CB 2.009 44.234 42.059 0.277 0.000 1.334 187 L HN 0.534 nan 8.230 nan 0.000 0.407 188 A N 5.324 128.366 122.820 0.369 0.000 2.455 188 A HA 0.864 5.184 4.320 -0.000 0.000 0.300 188 A C -1.400 176.243 177.584 0.098 0.000 1.040 188 A CA -0.428 51.766 52.037 0.262 0.000 0.697 188 A CB 1.143 20.344 19.000 0.335 0.000 1.265 188 A HN 0.621 nan 8.150 nan 0.000 0.407 189 I N 1.232 121.776 120.570 -0.044 0.000 2.441 189 I HA 0.513 4.683 4.170 -0.000 0.000 0.295 189 I C -0.234 175.796 176.117 -0.144 0.000 0.994 189 I CA -0.867 60.267 61.300 -0.276 0.000 1.144 189 I CB 2.162 39.866 38.000 -0.495 0.000 1.314 189 I HN 0.766 nan 8.210 nan 0.000 0.445 190 Q N 6.834 126.572 119.800 -0.104 0.000 2.348 190 Q HA 0.621 4.961 4.340 -0.000 0.000 0.265 190 Q C -1.562 174.403 176.000 -0.060 0.000 0.998 190 Q CA -0.596 55.196 55.803 -0.019 0.000 0.831 190 Q CB 1.708 30.533 28.738 0.144 0.000 1.251 190 Q HN 0.567 nan 8.270 nan 0.000 0.456 191 V N 0.689 120.480 119.914 -0.204 0.000 2.789 191 V HA 0.533 4.653 4.120 -0.000 0.000 0.311 191 V C -0.646 175.421 176.094 -0.045 0.000 1.073 191 V CA -0.968 61.237 62.300 -0.158 0.000 0.921 191 V CB 1.754 33.416 31.823 -0.269 0.000 1.009 191 V HN 0.925 nan 8.190 nan 0.000 0.426 192 H N 3.069 122.198 119.070 0.098 0.000 2.767 192 H HA 0.271 4.827 4.556 -0.000 0.000 0.316 192 H C 0.865 176.374 175.328 0.302 0.000 1.059 192 H CA 0.435 56.658 56.048 0.291 0.000 1.461 192 H CB 0.874 30.914 29.762 0.464 0.000 1.475 192 H HN 0.935 nan 8.280 nan 0.000 0.531 193 H N 4.030 123.405 119.070 0.509 0.000 2.543 193 H HA -0.066 4.490 4.556 -0.000 0.000 0.286 193 H C 1.430 176.898 175.328 0.233 0.000 1.037 193 H CA 1.166 57.434 56.048 0.367 0.000 1.250 193 H CB 0.184 30.041 29.762 0.157 0.000 1.373 193 H HN 0.755 nan 8.280 nan 0.000 0.580 194 A N 0.210 123.439 122.820 0.682 0.000 1.968 194 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 194 A C 2.458 180.195 177.584 0.254 0.000 1.169 194 A CA 1.610 53.886 52.037 0.399 0.000 0.638 194 A CB -0.326 18.777 19.000 0.171 0.000 0.812 194 A HN 0.323 nan 8.150 nan 0.000 0.446 195 V N -5.632 114.349 119.914 0.112 0.000 3.635 195 V HA 0.297 4.417 4.120 -0.000 0.000 0.266 195 V C 0.454 176.587 176.094 0.065 0.000 1.316 195 V CA -0.249 62.063 62.300 0.021 0.000 1.060 195 V CB -0.772 30.922 31.823 -0.215 0.000 0.820 195 V HN 0.358 nan 8.190 nan 0.000 0.447 196 C N 1.350 120.699 119.300 0.081 0.000 2.547 196 C HA 0.782 5.242 4.460 -0.000 0.000 0.313 196 C C -0.782 174.139 174.990 -0.114 0.000 1.191 196 C CA -0.529 58.531 59.018 0.070 0.000 1.474 196 C CB 1.460 29.181 27.740 -0.031 0.000 2.081 196 C HN 0.519 nan 8.230 nan 0.000 0.476 197 D N 0.568 120.795 120.400 -0.290 0.000 2.392 197 D HA 0.402 5.042 4.640 -0.000 0.000 0.246 197 D C 1.143 177.300 176.300 -0.239 0.000 1.013 197 D CA -0.246 53.467 54.000 -0.478 0.000 0.993 197 D CB 1.231 41.724 40.800 -0.512 0.000 1.219 197 D HN 0.704 nan 8.370 nan 0.000 0.538 198 G N 0.054 108.734 108.800 -0.200 0.000 2.475 198 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 198 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 198 G C 1.292 176.213 174.900 0.035 0.000 1.125 198 G CA 0.590 45.674 45.100 -0.026 0.000 0.755 198 G HN 0.407 nan 8.290 nan 0.000 0.565 199 F N 1.460 121.309 119.950 -0.168 0.000 2.060 199 F HA -0.043 4.484 4.527 -0.000 0.000 0.295 199 F C 2.753 178.552 175.800 -0.002 0.000 1.120 199 F CA 1.747 59.685 58.000 -0.103 0.000 1.205 199 F CB -0.552 38.358 39.000 -0.150 0.000 0.986 199 F HN 0.191 nan 8.300 nan 0.000 0.470 200 H N 0.113 119.078 119.070 -0.175 0.000 2.321 200 H HA -0.166 4.390 4.556 -0.000 0.000 0.295 200 H C 2.484 177.751 175.328 -0.102 0.000 1.102 200 H CA 2.130 57.985 56.048 -0.321 0.000 1.266 200 H CB -1.340 28.232 29.762 -0.318 0.000 1.363 200 H HN 0.279 nan 8.280 nan 0.000 0.492 201 V N 0.188 120.190 119.914 0.146 0.000 2.379 201 V HA -0.085 4.035 4.120 -0.000 0.000 0.245 201 V C 2.756 178.876 176.094 0.044 0.000 1.044 201 V CA 1.548 63.962 62.300 0.189 0.000 1.036 201 V CB -1.194 30.716 31.823 0.145 0.000 0.664 201 V HN 0.551 nan 8.190 nan 0.000 0.453 202 G N 1.583 110.375 108.800 -0.014 0.000 2.446 202 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 202 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 202 G C 1.666 176.510 174.900 -0.092 0.000 1.168 202 G CA 1.181 46.263 45.100 -0.031 0.000 0.771 202 G HN 0.639 nan 8.290 nan 0.000 0.551 203 R N 0.120 120.471 120.500 -0.249 0.000 2.090 203 R HA 0.055 4.395 4.340 -0.000 0.000 0.228 203 R C 2.445 178.671 176.300 -0.124 0.000 1.110 203 R CA 1.801 57.760 56.100 -0.234 0.000 0.973 203 R CB -0.688 29.336 30.300 -0.461 0.000 0.869 203 R HN 0.470 nan 8.270 nan 0.000 0.440 204 M N 0.938 120.459 119.600 -0.131 0.000 2.159 204 M HA 0.015 4.495 4.480 -0.000 0.000 0.263 204 M C 1.806 178.063 176.300 -0.071 0.000 1.063 204 M CA 1.710 56.940 55.300 -0.118 0.000 1.110 204 M CB -0.459 31.979 32.600 -0.270 0.000 1.374 204 M HN 0.155 nan 8.290 nan 0.000 0.411 205 L N 0.185 121.388 121.223 -0.033 0.000 2.156 205 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 205 L C 2.417 179.299 176.870 0.021 0.000 1.095 205 L CA 1.221 56.070 54.840 0.015 0.000 0.770 205 L CB -0.869 41.217 42.059 0.045 0.000 0.914 205 L HN 0.486 nan 8.230 nan 0.000 0.439 206 N N 0.521 119.226 118.700 0.008 0.000 2.142 206 N HA -0.209 4.531 4.740 -0.000 0.000 0.186 206 N C 1.718 177.245 175.510 0.029 0.000 1.023 206 N CA 1.529 54.589 53.050 0.016 0.000 0.852 206 N CB 0.094 38.583 38.487 0.004 0.000 0.998 206 N HN 0.282 nan 8.380 nan 0.000 0.424 207 E N -0.145 120.087 120.200 0.054 0.000 2.106 207 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 207 E C 1.770 178.511 176.600 0.236 0.000 0.984 207 E CA 0.286 56.778 56.400 0.152 0.000 0.806 207 E CB -0.135 29.723 29.700 0.263 0.000 0.750 207 E HN 0.268 nan 8.360 nan 0.000 0.458 208 L N 1.395 122.670 121.223 0.086 0.000 2.043 208 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 208 L C 2.389 179.269 176.870 0.017 0.000 1.075 208 L CA 1.945 56.779 54.840 -0.009 0.000 0.752 208 L CB -0.643 41.375 42.059 -0.068 0.000 0.891 208 L HN 0.187 nan 8.230 nan 0.000 0.432 209 Q N -0.117 119.698 119.800 0.025 0.000 2.084 209 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 209 Q C 2.226 178.212 176.000 -0.023 0.000 0.978 209 Q CA 1.872 57.680 55.803 0.008 0.000 0.844 209 Q CB -0.139 28.607 28.738 0.013 0.000 0.898 209 Q HN 0.586 nan 8.270 nan 0.000 0.426 210 Q N -1.346 118.429 119.800 -0.042 0.000 2.084 210 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 210 Q C 1.754 177.623 176.000 -0.218 0.000 0.978 210 Q CA 1.620 57.334 55.803 -0.148 0.000 0.844 210 Q CB -0.220 28.386 28.738 -0.220 0.000 0.898 210 Q HN 0.512 nan 8.270 nan 0.000 0.426 211 Y N -0.828 119.394 120.300 -0.130 0.000 2.421 211 Y HA -0.179 4.371 4.550 -0.000 0.000 0.292 211 Y C 2.239 178.043 175.900 -0.160 0.000 1.136 211 Y CA 0.492 58.501 58.100 -0.153 0.000 1.255 211 Y CB -0.012 38.324 38.460 -0.207 0.000 0.991 211 Y HN 0.209 nan 8.280 nan 0.000 0.552 212 C N -0.484 118.795 119.300 -0.035 0.000 2.533 212 C HA -0.046 4.414 4.460 -0.000 0.000 0.272 212 C C 1.843 176.832 174.990 -0.001 0.000 1.371 212 C CA 0.280 59.280 59.018 -0.031 0.000 1.758 212 C CB -0.506 27.189 27.740 -0.075 0.000 1.972 212 C HN 0.498 nan 8.230 nan 0.000 0.522 213 D N 0.987 121.332 120.400 -0.091 0.000 2.317 213 D HA 0.019 4.659 4.640 -0.000 0.000 0.211 213 D C 0.739 176.836 176.300 -0.337 0.000 0.966 213 D CA 0.803 54.703 54.000 -0.167 0.000 0.876 213 D CB 0.061 40.776 40.800 -0.142 0.000 0.927 213 D HN 0.666 nan 8.370 nan 0.000 0.519 214 E N -0.498 119.511 120.200 -0.317 0.000 2.249 214 E HA 0.342 4.692 4.350 -0.000 0.000 0.263 214 E C -0.630 175.743 176.600 -0.378 0.000 0.950 214 E CA -0.983 55.130 56.400 -0.479 0.000 0.827 214 E CB 0.935 30.483 29.700 -0.253 0.000 1.220 214 E HN -0.027 nan 8.360 nan 0.000 0.411 215 W N 2.140 123.484 121.300 0.072 0.000 2.216 215 W HA 0.047 4.707 4.660 -0.000 0.000 0.326 215 W C 1.471 178.055 176.519 0.108 0.000 1.319 215 W CA -0.349 57.051 57.345 0.090 0.000 1.213 215 W CB 0.127 29.630 29.460 0.071 0.000 1.171 215 W HN 0.665 nan 8.180 nan 0.000 0.557 216 Q N 2.868 122.849 119.800 0.301 0.000 2.028 216 Q HA -0.221 4.119 4.340 -0.000 0.000 0.215 216 Q C 1.276 177.406 176.000 0.216 0.000 1.041 216 Q CA 1.803 57.722 55.803 0.194 0.000 0.897 216 Q CB -1.429 27.346 28.738 0.060 0.000 1.017 216 Q HN 0.567 nan 8.270 nan 0.000 0.418 217 G N 0.000 108.949 108.800 0.248 0.000 5.446 217 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 217 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 217 G CA 0.000 45.230 45.100 0.217 0.000 0.502 217 G HN 0.000 nan 8.290 nan 0.000 0.925