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 3bam_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEVEKEFITD EAKELLSKDK LIQQAYNEVK TSICSPIWPA TSKTFTINNT DATA SEQUENCE EKNCNGVVPI KELCYTLLED TYNWYREKPL DILKLEKKKG GPIDVYKEFI DATA SEQUENCE ENSELKRVGM EFETGNISSA HRSMNKLLLG LKHGEIDLAI ILMPIKQLAY DATA SEQUENCE YLTDRVTNFE ELEPYFELTE GQPFIFIGFN AEAYNSNVPL IPKGSDGMSK DATA SEQUENCE RSIKKWKDK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 1 M CB 0.000 32.439 32.600 -0.268 0.000 1.302 2 E N 1.278 121.492 120.200 0.023 0.000 2.383 2 E HA 0.725 5.075 4.350 0.001 0.000 0.275 2 E C -1.584 175.053 176.600 0.062 0.000 0.918 2 E CA -1.179 55.240 56.400 0.031 0.000 0.764 2 E CB 2.030 31.759 29.700 0.049 0.000 1.252 2 E HN 0.428 nan 8.360 nan 0.000 0.449 3 V N 2.134 122.067 119.914 0.031 0.000 2.461 3 V HA 0.101 4.221 4.120 0.001 0.000 0.275 3 V C 0.582 176.684 176.094 0.012 0.000 1.047 3 V CA 0.140 62.461 62.300 0.035 0.000 0.955 3 V CB 0.931 32.761 31.823 0.011 0.000 0.988 3 V HN 0.846 nan 8.190 nan 0.000 0.471 4 E N 2.639 122.825 120.200 -0.022 0.000 2.367 4 E HA 0.227 4.577 4.350 0.001 0.000 0.204 4 E C 0.160 176.679 176.600 -0.135 0.000 0.840 4 E CA 0.114 56.481 56.400 -0.055 0.000 1.051 4 E CB 0.795 30.470 29.700 -0.042 0.000 1.051 4 E HN 0.558 nan 8.360 nan 0.000 0.509 5 K N 0.846 121.075 120.400 -0.285 0.000 2.340 5 K HA 0.469 4.790 4.320 0.001 0.000 0.244 5 K C -0.835 175.480 176.600 -0.475 0.000 0.973 5 K CA -0.479 55.490 56.287 -0.530 0.000 0.828 5 K CB 2.642 34.469 32.500 -1.121 0.000 1.226 5 K HN -0.103 nan 8.250 nan 0.000 0.437 6 E N 1.752 121.835 120.200 -0.195 0.000 2.400 6 E HA 0.249 4.599 4.350 0.001 0.000 0.285 6 E C -2.047 174.862 176.600 0.515 0.000 1.005 6 E CA -0.587 55.953 56.400 0.234 0.000 0.816 6 E CB 1.349 31.138 29.700 0.148 0.000 1.220 6 E HN 0.483 nan 8.360 nan 0.000 0.426 7 F N 5.463 125.686 119.950 0.456 0.000 2.547 7 F HA 0.645 5.172 4.527 0.001 0.000 0.316 7 F C -1.563 174.371 175.800 0.223 0.000 1.121 7 F CA -0.571 57.623 58.000 0.325 0.000 0.911 7 F CB 1.017 40.190 39.000 0.288 0.000 1.179 7 F HN 0.364 nan 8.300 nan 0.000 0.443 8 I N 5.626 125.763 120.570 -0.722 0.000 2.439 8 I HA 0.226 4.397 4.170 0.001 0.000 0.285 8 I C -0.007 175.617 176.117 -0.821 0.000 1.021 8 I CA -0.776 60.172 61.300 -0.587 0.000 1.091 8 I CB 2.259 40.072 38.000 -0.312 0.000 1.242 8 I HN 0.693 nan 8.210 nan 0.000 0.439 9 T N 0.147 114.340 114.554 -0.602 0.000 2.795 9 T HA 0.042 4.392 4.350 0.001 0.000 0.314 9 T C 0.786 175.384 174.700 -0.170 0.000 1.069 9 T CA -0.352 61.564 62.100 -0.305 0.000 1.071 9 T CB 0.931 69.791 68.868 -0.012 0.000 0.988 9 T HN 0.462 nan 8.240 nan 0.000 0.543 10 D N 0.814 121.179 120.400 -0.059 0.000 2.144 10 D HA -0.057 4.584 4.640 0.001 0.000 0.199 10 D C 2.028 178.299 176.300 -0.048 0.000 0.984 10 D CA 1.286 55.262 54.000 -0.041 0.000 0.834 10 D CB -0.238 40.564 40.800 0.004 0.000 0.955 10 D HN 0.728 nan 8.370 nan 0.000 0.465 11 E N 0.802 120.983 120.200 -0.031 0.000 2.051 11 E HA -0.055 4.296 4.350 0.001 0.000 0.192 11 E C 2.079 178.639 176.600 -0.067 0.000 0.991 11 E CA 1.230 57.610 56.400 -0.033 0.000 0.799 11 E CB -0.404 29.292 29.700 -0.006 0.000 0.748 11 E HN 0.244 nan 8.360 nan 0.000 0.449 12 A N 1.009 123.774 122.820 -0.091 0.000 1.933 12 A HA -0.235 4.085 4.320 0.001 0.000 0.218 12 A C 1.939 179.429 177.584 -0.157 0.000 1.175 12 A CA 1.649 53.607 52.037 -0.133 0.000 0.628 12 A CB -0.369 18.536 19.000 -0.159 0.000 0.814 12 A HN 0.088 nan 8.150 nan 0.000 0.444 13 K N -0.520 119.789 120.400 -0.152 0.000 2.032 13 K HA -0.172 4.148 4.320 0.001 0.000 0.209 13 K C 2.109 178.639 176.600 -0.116 0.000 1.048 13 K CA 1.503 57.703 56.287 -0.146 0.000 0.927 13 K CB -0.149 32.282 32.500 -0.116 0.000 0.712 13 K HN 0.371 nan 8.250 nan 0.000 0.441 14 E N 0.995 121.143 120.200 -0.088 0.000 2.033 14 E HA -0.207 4.143 4.350 0.001 0.000 0.199 14 E C 2.121 178.673 176.600 -0.080 0.000 1.011 14 E CA 1.202 57.560 56.400 -0.070 0.000 0.815 14 E CB -0.368 29.301 29.700 -0.052 0.000 0.755 14 E HN 0.262 nan 8.360 nan 0.000 0.451 15 L N 0.396 121.565 121.223 -0.090 0.000 1.971 15 L HA -0.247 4.093 4.340 0.001 0.000 0.215 15 L C 2.767 179.569 176.870 -0.113 0.000 1.072 15 L CA 1.142 55.923 54.840 -0.098 0.000 0.758 15 L CB -0.567 41.426 42.059 -0.111 0.000 0.889 15 L HN 0.157 nan 8.230 nan 0.000 0.433 16 L N -0.417 120.719 121.223 -0.146 0.000 2.081 16 L HA -0.262 4.078 4.340 0.001 0.000 0.212 16 L C 2.872 179.669 176.870 -0.123 0.000 1.080 16 L CA 1.728 56.467 54.840 -0.168 0.000 0.754 16 L CB -0.493 41.408 42.059 -0.264 0.000 0.893 16 L HN 0.470 nan 8.230 nan 0.000 0.433 17 S N 0.555 116.193 115.700 -0.103 0.000 2.357 17 S HA -0.182 4.288 4.470 0.001 0.000 0.221 17 S C 1.671 176.237 174.600 -0.057 0.000 1.031 17 S CA 1.046 59.201 58.200 -0.074 0.000 0.982 17 S CB -0.226 62.936 63.200 -0.064 0.000 0.853 17 S HN 0.563 nan 8.310 nan 0.000 0.458 18 K N 0.628 120.994 120.400 -0.057 0.000 2.373 18 K HA 0.426 4.747 4.320 0.001 0.000 0.202 18 K C -0.585 175.988 176.600 -0.046 0.000 1.025 18 K CA -0.102 56.158 56.287 -0.045 0.000 1.115 18 K CB 0.029 32.507 32.500 -0.038 0.000 0.858 18 K HN 0.322 nan 8.250 nan 0.000 0.525 19 D N 0.892 121.257 120.400 -0.059 0.000 2.549 19 D HA 0.117 4.758 4.640 0.001 0.000 0.251 19 D C 0.567 176.827 176.300 -0.066 0.000 1.153 19 D CA -0.532 53.431 54.000 -0.061 0.000 0.861 19 D CB 1.585 42.340 40.800 -0.076 0.000 1.207 19 D HN -0.055 nan 8.370 nan 0.000 0.543 20 K N 3.394 123.766 120.400 -0.047 0.000 2.057 20 K HA -0.048 4.272 4.320 0.001 0.000 0.207 20 K C 1.397 177.961 176.600 -0.061 0.000 1.049 20 K CA 1.495 57.759 56.287 -0.038 0.000 0.931 20 K CB -0.302 32.190 32.500 -0.014 0.000 0.714 20 K HN 0.593 nan 8.250 nan 0.000 0.440 21 L N 0.269 121.448 121.223 -0.074 0.000 2.046 21 L HA -0.177 4.163 4.340 0.001 0.000 0.208 21 L C 2.254 178.918 176.870 -0.343 0.000 1.077 21 L CA 0.830 55.591 54.840 -0.132 0.000 0.747 21 L CB -0.487 41.531 42.059 -0.069 0.000 0.896 21 L HN 0.184 nan 8.230 nan 0.000 0.432 22 I N -0.211 120.200 120.570 -0.266 0.000 2.226 22 I HA -0.273 3.898 4.170 0.001 0.000 0.245 22 I C 2.571 178.571 176.117 -0.195 0.000 1.100 22 I CA 1.486 62.617 61.300 -0.282 0.000 1.374 22 I CB -1.139 36.748 38.000 -0.188 0.000 1.057 22 I HN 0.400 nan 8.210 nan 0.000 0.413 23 Q N 0.142 119.870 119.800 -0.121 0.000 2.061 23 Q HA -0.276 4.065 4.340 0.001 0.000 0.204 23 Q C 2.249 178.237 176.000 -0.020 0.000 0.984 23 Q CA 1.780 57.561 55.803 -0.037 0.000 0.846 23 Q CB -0.280 28.441 28.738 -0.029 0.000 0.902 23 Q HN 0.551 nan 8.270 nan 0.000 0.421 24 Q N 0.278 120.031 119.800 -0.079 0.000 2.030 24 Q HA -0.229 4.112 4.340 0.001 0.000 0.204 24 Q C 2.096 178.053 176.000 -0.073 0.000 0.986 24 Q CA 1.499 57.279 55.803 -0.038 0.000 0.843 24 Q CB -0.204 28.553 28.738 0.032 0.000 0.904 24 Q HN 0.395 nan 8.270 nan 0.000 0.420 25 A N 0.232 122.826 122.820 -0.377 0.000 1.873 25 A HA -0.260 4.060 4.320 0.001 0.000 0.218 25 A C 1.952 179.551 177.584 0.024 0.000 1.193 25 A CA 1.723 53.570 52.037 -0.317 0.000 0.629 25 A CB -1.364 17.126 19.000 -0.851 0.000 0.826 25 A HN 0.706 nan 8.150 nan 0.000 0.447 26 Y N 1.353 121.569 120.300 -0.139 0.000 2.128 26 Y HA -0.290 4.261 4.550 0.001 0.000 0.284 26 Y C 2.104 177.944 175.900 -0.101 0.000 1.154 26 Y CA 2.305 60.341 58.100 -0.107 0.000 1.149 26 Y CB -0.748 37.642 38.460 -0.116 0.000 0.976 26 Y HN 0.477 nan 8.280 nan 0.000 0.505 27 N N -0.054 118.545 118.700 -0.169 0.000 2.120 27 N HA -0.169 4.571 4.740 0.001 0.000 0.188 27 N C 1.673 177.001 175.510 -0.304 0.000 1.024 27 N CA 1.599 54.508 53.050 -0.235 0.000 0.852 27 N CB -0.174 38.266 38.487 -0.079 0.000 1.003 27 N HN 0.508 nan 8.380 nan 0.000 0.424 28 E N 0.216 120.234 120.200 -0.303 0.000 2.077 28 E HA -0.139 4.212 4.350 0.001 0.000 0.193 28 E C 1.938 178.258 176.600 -0.465 0.000 0.989 28 E CA 0.955 56.997 56.400 -0.597 0.000 0.800 28 E CB -0.012 29.408 29.700 -0.466 0.000 0.746 28 E HN 0.154 nan 8.360 nan 0.000 0.452 29 V N 1.595 121.284 119.914 -0.375 0.000 2.261 29 V HA -0.281 3.839 4.120 0.001 0.000 0.246 29 V C 2.334 178.174 176.094 -0.423 0.000 1.047 29 V CA 1.806 63.837 62.300 -0.449 0.000 1.015 29 V CB -0.431 31.155 31.823 -0.396 0.000 0.642 29 V HN 0.178 nan 8.190 nan 0.000 0.446 30 K N -0.348 119.756 120.400 -0.493 0.000 2.032 30 K HA -0.198 4.123 4.320 0.001 0.000 0.209 30 K C 2.240 178.680 176.600 -0.265 0.000 1.048 30 K CA 2.065 58.098 56.287 -0.424 0.000 0.927 30 K CB -0.364 31.811 32.500 -0.542 0.000 0.712 30 K HN 0.525 nan 8.250 nan 0.000 0.441 31 T N 0.272 114.695 114.554 -0.218 0.000 2.746 31 T HA -0.097 4.254 4.350 0.001 0.000 0.267 31 T C 1.974 176.633 174.700 -0.068 0.000 1.039 31 T CA 1.562 63.606 62.100 -0.093 0.000 1.142 31 T CB -0.138 68.732 68.868 0.004 0.000 0.866 31 T HN 0.176 nan 8.240 nan 0.000 0.444 32 S N 1.154 116.792 115.700 -0.103 0.000 2.368 32 S HA -0.017 4.453 4.470 0.001 0.000 0.224 32 S C 1.954 176.429 174.600 -0.208 0.000 1.029 32 S CA 0.589 58.729 58.200 -0.100 0.000 0.988 32 S CB -0.384 62.732 63.200 -0.139 0.000 0.838 32 S HN 0.310 nan 8.310 nan 0.000 0.462 33 I N 1.131 121.511 120.570 -0.317 0.000 2.614 33 I HA -0.064 4.106 4.170 0.001 0.000 0.258 33 I C 1.678 177.590 176.117 -0.341 0.000 1.189 33 I CA 0.612 61.649 61.300 -0.438 0.000 1.462 33 I CB -0.462 37.249 38.000 -0.482 0.000 1.092 33 I HN 0.273 nan 8.210 nan 0.000 0.442 34 C N -0.033 119.143 119.300 -0.207 0.000 2.563 34 C HA 0.051 4.512 4.460 0.001 0.000 0.268 34 C C 2.956 177.898 174.990 -0.081 0.000 1.365 34 C CA 0.740 59.681 59.018 -0.128 0.000 1.754 34 C CB -1.460 26.232 27.740 -0.080 0.000 1.932 34 C HN 0.678 nan 8.230 nan 0.000 0.536 35 S N 1.244 116.898 115.700 -0.076 0.000 2.423 35 S HA -0.034 4.437 4.470 0.001 0.000 0.231 35 S C -1.926 172.684 174.600 0.018 0.000 1.014 35 S CA 0.503 58.692 58.200 -0.019 0.000 0.965 35 S CB -1.732 61.464 63.200 -0.006 0.000 0.785 35 S HN 0.410 nan 8.310 nan 0.000 0.495 36 P HA 0.306 nan 4.420 nan 0.000 0.263 36 P C -0.447 177.046 177.300 0.322 0.000 1.195 36 P CA -0.026 63.137 63.100 0.104 0.000 0.762 36 P CB 0.401 32.062 31.700 -0.066 0.000 0.799 37 I N -0.165 120.649 120.570 0.406 0.000 3.002 37 I HA 0.823 4.993 4.170 0.001 0.000 0.310 37 I C -1.380 174.912 176.117 0.291 0.000 1.087 37 I CA -1.109 60.414 61.300 0.373 0.000 1.017 37 I CB 2.120 40.205 38.000 0.141 0.000 1.226 37 I HN 0.372 nan 8.210 nan 0.000 0.443 38 W N 4.693 125.823 121.300 -0.282 0.000 3.800 38 W HA 0.417 5.077 4.660 0.001 0.000 0.299 38 W C -3.171 173.131 176.519 -0.362 0.000 1.231 38 W CA -1.288 55.765 57.345 -0.487 0.000 1.232 38 W CB 2.253 31.027 29.460 -1.143 0.000 1.291 38 W HN 0.504 nan 8.180 nan 0.000 0.514 39 P HA 0.118 nan 4.420 nan 0.000 0.277 39 P C 0.598 177.499 177.300 -0.666 0.000 1.276 39 P CA 0.421 62.749 63.100 -1.287 0.000 0.788 39 P CB 0.724 31.869 31.700 -0.925 0.000 1.114 40 A N 0.546 122.982 122.820 -0.639 0.000 2.042 40 A HA -0.188 4.132 4.320 0.001 0.000 0.222 40 A C 1.799 179.264 177.584 -0.198 0.000 1.167 40 A CA 2.666 54.518 52.037 -0.309 0.000 0.649 40 A CB -2.036 16.808 19.000 -0.259 0.000 0.809 40 A HN 0.714 nan 8.150 nan 0.000 0.457 41 T N -3.431 110.992 114.554 -0.218 0.000 3.086 41 T HA 0.323 4.674 4.350 0.001 0.000 0.250 41 T C 0.722 175.353 174.700 -0.115 0.000 1.074 41 T CA 0.526 62.541 62.100 -0.142 0.000 0.988 41 T CB -0.143 68.645 68.868 -0.134 0.000 0.988 41 T HN 0.273 nan 8.240 nan 0.000 0.530 42 S N 0.100 115.721 115.700 -0.131 0.000 2.672 42 S HA 0.443 4.913 4.470 0.001 0.000 0.276 42 S C 0.917 175.495 174.600 -0.037 0.000 1.207 42 S CA -0.812 57.337 58.200 -0.085 0.000 1.002 42 S CB 0.961 64.099 63.200 -0.103 0.000 0.998 42 S HN 0.069 nan 8.310 nan 0.000 0.542 43 K N 0.923 121.314 120.400 -0.014 0.000 2.361 43 K HA 0.168 4.489 4.320 0.001 0.000 0.194 43 K C 0.600 177.223 176.600 0.038 0.000 1.032 43 K CA 0.384 56.676 56.287 0.009 0.000 1.048 43 K CB 0.218 32.721 32.500 0.006 0.000 0.842 43 K HN 0.849 nan 8.250 nan 0.000 0.526 44 T N -2.892 111.690 114.554 0.047 0.000 2.864 44 T HA 0.489 4.840 4.350 0.001 0.000 0.289 44 T C -0.779 174.007 174.700 0.144 0.000 1.082 44 T CA -0.793 61.364 62.100 0.096 0.000 1.009 44 T CB 1.417 70.334 68.868 0.081 0.000 1.234 44 T HN -0.070 nan 8.240 nan 0.000 0.526 45 F N 1.759 121.740 119.950 0.053 0.000 2.334 45 F HA 0.527 5.055 4.527 0.001 0.000 0.367 45 F C -0.150 175.676 175.800 0.042 0.000 1.115 45 F CA -0.250 57.802 58.000 0.085 0.000 1.116 45 F CB 0.751 39.794 39.000 0.071 0.000 1.230 45 F HN 0.644 nan 8.300 nan 0.000 0.484 46 T N 7.700 122.187 114.554 -0.113 0.000 2.758 46 T HA 0.405 4.756 4.350 0.001 0.000 0.285 46 T C -0.648 173.931 174.700 -0.201 0.000 0.981 46 T CA -0.347 61.700 62.100 -0.088 0.000 0.965 46 T CB 1.012 69.855 68.868 -0.041 0.000 0.927 46 T HN 0.458 nan 8.240 nan 0.000 0.448 47 I N 3.890 124.313 120.570 -0.245 0.000 2.385 47 I HA 0.323 4.494 4.170 0.001 0.000 0.294 47 I C 0.260 176.237 176.117 -0.233 0.000 0.988 47 I CA -0.715 60.424 61.300 -0.268 0.000 1.265 47 I CB 0.988 38.840 38.000 -0.248 0.000 1.388 47 I HN 0.475 nan 8.210 nan 0.000 0.480 48 N N 5.798 124.410 118.700 -0.148 0.000 2.452 48 N HA -0.006 4.734 4.740 0.001 0.000 0.266 48 N C -0.467 174.968 175.510 -0.125 0.000 1.175 48 N CA 0.093 53.096 53.050 -0.077 0.000 0.945 48 N CB 0.358 38.841 38.487 -0.007 0.000 1.063 48 N HN 0.712 nan 8.380 nan 0.000 0.472 49 N N 2.037 120.639 118.700 -0.164 0.000 2.458 49 N HA -0.021 4.720 4.740 0.001 0.000 0.274 49 N C 0.831 176.379 175.510 0.064 0.000 1.242 49 N CA -0.342 52.508 53.050 -0.333 0.000 0.904 49 N CB -0.297 37.864 38.487 -0.543 0.000 1.206 49 N HN 0.507 nan 8.380 nan 0.000 0.510 50 T N -1.987 112.638 114.554 0.119 0.000 2.788 50 T HA -0.123 4.227 4.350 0.001 0.000 0.268 50 T C 0.493 175.324 174.700 0.218 0.000 1.044 50 T CA 1.124 63.310 62.100 0.143 0.000 1.139 50 T CB -0.244 68.683 68.868 0.099 0.000 0.867 50 T HN 0.637 nan 8.240 nan 0.000 0.454 51 E N -0.532 119.845 120.200 0.295 0.000 2.429 51 E HA 0.404 4.755 4.350 0.001 0.000 0.280 51 E C -1.303 175.430 176.600 0.222 0.000 1.068 51 E CA -1.341 55.215 56.400 0.260 0.000 0.837 51 E CB 1.033 30.811 29.700 0.130 0.000 1.357 51 E HN 0.093 nan 8.360 nan 0.000 0.455 52 K N 0.796 121.207 120.400 0.018 0.000 2.489 52 K HA -0.038 4.283 4.320 0.001 0.000 0.278 52 K C -0.378 176.076 176.600 -0.243 0.000 1.000 52 K CA 1.269 57.317 56.287 -0.398 0.000 1.012 52 K CB -0.268 31.907 32.500 -0.542 0.000 0.903 52 K HN 0.728 nan 8.250 nan 0.000 0.485 53 N N 1.671 120.197 118.700 -0.289 0.000 2.681 53 N HA -0.297 4.444 4.740 0.001 0.000 0.250 53 N C 0.733 176.230 175.510 -0.022 0.000 1.133 53 N CA 0.749 53.720 53.050 -0.132 0.000 0.732 53 N CB -2.105 36.296 38.487 -0.144 0.000 1.107 53 N HN 0.798 nan 8.380 nan 0.000 0.559 54 C N -1.727 117.604 119.300 0.053 0.000 2.472 54 C HA 0.110 4.571 4.460 0.001 0.000 0.278 54 C C 0.731 175.746 174.990 0.041 0.000 1.447 54 C CA -0.535 58.523 59.018 0.066 0.000 1.773 54 C CB -0.738 27.072 27.740 0.116 0.000 1.793 54 C HN 0.317 nan 8.230 nan 0.000 0.544 55 N N 0.981 119.704 118.700 0.038 0.000 2.314 55 N HA 0.493 5.233 4.740 0.001 0.000 0.304 55 N C 0.135 175.630 175.510 -0.025 0.000 1.073 55 N CA 0.218 53.259 53.050 -0.016 0.000 0.822 55 N CB 1.801 40.264 38.487 -0.040 0.000 1.280 55 N HN 0.471 nan 8.380 nan 0.000 0.489 56 G N -0.563 108.204 108.800 -0.054 0.000 2.599 56 G HA2 0.306 4.266 3.960 0.001 0.000 0.264 56 G HA3 0.306 4.266 3.960 0.001 0.000 0.264 56 G C 1.117 175.991 174.900 -0.043 0.000 1.200 56 G CA -0.469 44.608 45.100 -0.039 0.000 0.896 56 G HN 0.371 nan 8.290 nan 0.000 0.536 57 V N -1.241 118.660 119.914 -0.021 0.000 3.523 57 V HA 0.049 4.169 4.120 0.001 0.000 0.255 57 V C 2.331 178.404 176.094 -0.035 0.000 1.226 57 V CA 1.011 63.303 62.300 -0.013 0.000 1.092 57 V CB -0.318 31.511 31.823 0.009 0.000 0.817 57 V HN 0.387 nan 8.190 nan 0.000 0.458 58 V N 1.078 120.976 119.914 -0.028 0.000 2.255 58 V HA -0.106 4.015 4.120 0.001 0.000 0.247 58 V C 0.438 176.524 176.094 -0.013 0.000 1.051 58 V CA 2.877 65.163 62.300 -0.023 0.000 1.018 58 V CB -2.117 29.708 31.823 0.004 0.000 0.641 58 V HN 0.488 nan 8.190 nan 0.000 0.445 59 P HA -0.096 nan 4.420 nan 0.000 0.221 59 P C 1.684 179.046 177.300 0.102 0.000 1.145 59 P CA 1.286 64.436 63.100 0.085 0.000 0.795 59 P CB -0.126 31.646 31.700 0.120 0.000 0.775 60 I N -0.454 120.136 120.570 0.034 0.000 2.361 60 I HA -0.245 3.925 4.170 0.001 0.000 0.251 60 I C 1.885 177.946 176.117 -0.093 0.000 1.133 60 I CA 1.556 62.881 61.300 0.041 0.000 1.413 60 I CB -0.471 37.526 38.000 -0.004 0.000 1.073 60 I HN 0.013 nan 8.210 nan 0.000 0.424 61 K N 0.295 120.534 120.400 -0.268 0.000 2.305 61 K HA -0.071 4.249 4.320 0.001 0.000 0.199 61 K C 1.843 178.319 176.600 -0.207 0.000 1.047 61 K CA 0.431 56.369 56.287 -0.581 0.000 0.976 61 K CB -0.086 31.771 32.500 -1.072 0.000 0.765 61 K HN 0.251 nan 8.250 nan 0.000 0.474 62 E N 1.137 121.344 120.200 0.011 0.000 2.048 62 E HA -0.242 4.108 4.350 0.001 0.000 0.202 62 E C 1.713 178.384 176.600 0.117 0.000 1.021 62 E CA 1.320 57.796 56.400 0.126 0.000 0.825 62 E CB 0.034 29.809 29.700 0.124 0.000 0.756 62 E HN 0.082 nan 8.360 nan 0.000 0.454 63 L N 0.480 121.756 121.223 0.088 0.000 2.083 63 L HA -0.201 4.139 4.340 0.001 0.000 0.209 63 L C 2.613 179.511 176.870 0.047 0.000 1.083 63 L CA 1.373 56.255 54.840 0.070 0.000 0.752 63 L CB -1.069 41.034 42.059 0.074 0.000 0.899 63 L HN 0.420 nan 8.230 nan 0.000 0.433 64 C N -1.502 117.807 119.300 0.015 0.000 2.462 64 C HA -0.222 4.238 4.460 0.001 0.000 0.278 64 C C 2.823 177.833 174.990 0.033 0.000 1.253 64 C CA 0.364 59.365 59.018 -0.029 0.000 1.713 64 C CB -0.746 26.962 27.740 -0.054 0.000 2.049 64 C HN 0.524 nan 8.230 nan 0.000 0.477 65 Y N 1.758 122.118 120.300 0.100 0.000 2.128 65 Y HA -0.139 4.411 4.550 0.001 0.000 0.284 65 Y C 2.900 178.825 175.900 0.041 0.000 1.154 65 Y CA 2.221 60.363 58.100 0.070 0.000 1.149 65 Y CB -1.436 37.061 38.460 0.062 0.000 0.976 65 Y HN 0.334 nan 8.280 nan 0.000 0.505 66 T N 0.477 115.153 114.554 0.203 0.000 2.665 66 T HA -0.233 4.118 4.350 0.001 0.000 0.268 66 T C 2.026 176.762 174.700 0.059 0.000 1.035 66 T CA 1.600 63.764 62.100 0.106 0.000 1.151 66 T CB -0.761 68.152 68.868 0.075 0.000 0.862 66 T HN 0.153 nan 8.240 nan 0.000 0.438 67 L N 0.598 121.851 121.223 0.049 0.000 2.027 67 L HA 0.059 4.399 4.340 0.001 0.000 0.206 67 L C 2.248 179.162 176.870 0.073 0.000 1.074 67 L CA 1.482 56.322 54.840 0.001 0.000 0.745 67 L CB -0.633 41.447 42.059 0.035 0.000 0.898 67 L HN 0.250 nan 8.230 nan 0.000 0.433 68 L N -0.887 120.426 121.223 0.150 0.000 2.012 68 L HA -0.253 4.087 4.340 0.001 0.000 0.210 68 L C 2.487 179.521 176.870 0.274 0.000 1.073 68 L CA 1.712 56.663 54.840 0.186 0.000 0.748 68 L CB -0.593 41.414 42.059 -0.086 0.000 0.891 68 L HN 0.349 nan 8.230 nan 0.000 0.431 69 E N -0.208 120.090 120.200 0.164 0.000 2.016 69 E HA -0.181 4.170 4.350 0.001 0.000 0.190 69 E C 1.794 178.401 176.600 0.011 0.000 0.985 69 E CA 1.323 57.774 56.400 0.085 0.000 0.802 69 E CB -0.006 29.727 29.700 0.056 0.000 0.762 69 E HN 0.437 nan 8.360 nan 0.000 0.448 70 D N -0.462 119.937 120.400 -0.003 0.000 2.194 70 D HA -0.042 4.599 4.640 0.001 0.000 0.204 70 D C 1.706 177.953 176.300 -0.089 0.000 0.964 70 D CA 1.093 55.068 54.000 -0.043 0.000 0.846 70 D CB -0.067 40.712 40.800 -0.034 0.000 0.962 70 D HN 0.073 nan 8.370 nan 0.000 0.490 71 T N -0.776 113.682 114.554 -0.161 0.000 3.021 71 T HA -0.002 4.349 4.350 0.001 0.000 0.245 71 T C 1.119 175.625 174.700 -0.324 0.000 1.028 71 T CA 0.342 62.240 62.100 -0.337 0.000 1.139 71 T CB -0.024 68.481 68.868 -0.605 0.000 0.884 71 T HN 0.087 nan 8.240 nan 0.000 0.457 72 Y N 1.690 122.055 120.300 0.109 0.000 2.457 72 Y HA 0.348 4.898 4.550 0.001 0.000 0.263 72 Y C 0.779 176.752 175.900 0.122 0.000 1.164 72 Y CA -1.210 56.998 58.100 0.181 0.000 1.274 72 Y CB -0.502 38.183 38.460 0.375 0.000 1.097 72 Y HN 0.120 nan 8.280 nan 0.000 0.523 73 N N -1.237 117.546 118.700 0.138 0.000 2.735 73 N HA -0.215 4.526 4.740 0.001 0.000 0.248 73 N C -1.085 174.341 175.510 -0.140 0.000 1.083 73 N CA 0.764 53.774 53.050 -0.067 0.000 0.703 73 N CB -1.523 36.902 38.487 -0.103 0.000 1.005 73 N HN 0.372 nan 8.380 nan 0.000 0.550 74 W N 0.313 121.533 121.300 -0.133 0.000 2.237 74 W HA 0.453 5.114 4.660 0.001 0.000 0.335 74 W C 0.940 177.370 176.519 -0.148 0.000 1.230 74 W CA -0.035 57.284 57.345 -0.043 0.000 1.253 74 W CB 0.323 29.832 29.460 0.081 0.000 1.129 74 W HN 0.004 nan 8.180 nan 0.000 0.590 75 Y N 1.607 122.168 120.300 0.435 0.000 2.534 75 Y HA 0.564 5.114 4.550 0.001 0.000 0.329 75 Y C 0.644 176.764 175.900 0.367 0.000 1.154 75 Y CA -1.064 57.281 58.100 0.407 0.000 1.192 75 Y CB 1.025 39.848 38.460 0.605 0.000 1.275 75 Y HN 0.027 nan 8.280 nan 0.000 0.491 76 R N 0.471 121.225 120.500 0.423 0.000 2.787 76 R HA 0.305 4.646 4.340 0.001 0.000 0.271 76 R C -0.733 175.713 176.300 0.244 0.000 0.993 76 R CA -1.091 55.161 56.100 0.254 0.000 0.993 76 R CB 1.034 31.391 30.300 0.095 0.000 1.155 76 R HN 0.825 nan 8.270 nan 0.000 0.486 77 E N 0.422 120.712 120.200 0.151 0.000 2.302 77 E HA -0.233 4.118 4.350 0.001 0.000 0.186 77 E C -0.767 175.881 176.600 0.081 0.000 1.444 77 E CA 0.569 57.031 56.400 0.102 0.000 0.671 77 E CB -0.749 29.007 29.700 0.093 0.000 1.122 77 E HN 0.229 nan 8.360 nan 0.000 0.366 78 K N 2.357 122.736 120.400 -0.036 0.000 2.264 78 K HA 0.239 4.559 4.320 0.001 0.000 0.277 78 K C -2.410 174.014 176.600 -0.293 0.000 1.067 78 K CA -2.282 53.802 56.287 -0.337 0.000 0.900 78 K CB 0.852 32.869 32.500 -0.804 0.000 1.124 78 K HN -0.050 nan 8.250 nan 0.000 0.469 79 P HA 0.080 nan 4.420 nan 0.000 0.275 79 P C -0.663 176.515 177.300 -0.205 0.000 1.227 79 P CA -0.221 62.795 63.100 -0.141 0.000 0.781 79 P CB 0.842 32.505 31.700 -0.061 0.000 0.906 80 L N 2.990 124.124 121.223 -0.148 0.000 2.292 80 L HA 0.162 4.502 4.340 0.001 0.000 0.284 80 L C 1.497 178.304 176.870 -0.106 0.000 1.065 80 L CA -0.482 54.272 54.840 -0.142 0.000 0.806 80 L CB 0.549 42.546 42.059 -0.104 0.000 1.175 80 L HN 0.262 nan 8.230 nan 0.000 0.431 81 D N 1.860 122.203 120.400 -0.095 0.000 2.116 81 D HA -0.240 4.400 4.640 0.001 0.000 0.193 81 D C 1.919 178.174 176.300 -0.076 0.000 0.998 81 D CA 1.421 55.382 54.000 -0.065 0.000 0.836 81 D CB 0.130 40.906 40.800 -0.040 0.000 0.951 81 D HN 0.583 nan 8.370 nan 0.000 0.449 82 I N 0.104 120.604 120.570 -0.117 0.000 2.335 82 I HA -0.239 3.931 4.170 0.001 0.000 0.251 82 I C 1.750 177.783 176.117 -0.140 0.000 1.129 82 I CA 0.999 62.187 61.300 -0.187 0.000 1.402 82 I CB 0.134 37.869 38.000 -0.442 0.000 1.069 82 I HN 0.013 nan 8.210 nan 0.000 0.424 83 L N 0.156 121.315 121.223 -0.106 0.000 2.130 83 L HA -0.106 4.234 4.340 0.001 0.000 0.200 83 L C 2.565 179.406 176.870 -0.049 0.000 1.075 83 L CA 0.814 55.611 54.840 -0.071 0.000 0.768 83 L CB -0.623 41.402 42.059 -0.057 0.000 0.933 83 L HN 0.110 nan 8.230 nan 0.000 0.451 84 K N 0.564 120.935 120.400 -0.047 0.000 2.031 84 K HA -0.105 4.215 4.320 0.001 0.000 0.205 84 K C 2.051 178.636 176.600 -0.025 0.000 1.049 84 K CA 1.200 57.468 56.287 -0.031 0.000 0.939 84 K CB 0.146 32.629 32.500 -0.029 0.000 0.717 84 K HN 0.181 nan 8.250 nan 0.000 0.438 85 L N -0.003 121.203 121.223 -0.029 0.000 2.121 85 L HA 0.006 4.346 4.340 0.001 0.000 0.200 85 L C 2.657 179.514 176.870 -0.021 0.000 1.077 85 L CA 0.765 55.593 54.840 -0.020 0.000 0.766 85 L CB -0.585 41.465 42.059 -0.016 0.000 0.931 85 L HN 0.285 nan 8.230 nan 0.000 0.452 86 E N 1.173 121.353 120.200 -0.032 0.000 1.999 86 E HA -0.212 4.139 4.350 0.001 0.000 0.194 86 E C 1.900 178.484 176.600 -0.028 0.000 0.995 86 E CA 1.373 57.755 56.400 -0.030 0.000 0.825 86 E CB 0.136 29.809 29.700 -0.045 0.000 0.777 86 E HN 0.281 nan 8.360 nan 0.000 0.459 87 K N 0.335 120.711 120.400 -0.041 0.000 2.459 87 K HA -0.035 4.285 4.320 0.001 0.000 0.193 87 K C -0.137 176.450 176.600 -0.022 0.000 1.030 87 K CA 0.505 56.774 56.287 -0.030 0.000 1.026 87 K CB 0.062 32.539 32.500 -0.039 0.000 0.809 87 K HN 0.107 nan 8.250 nan 0.000 0.504 88 K N 1.195 121.581 120.400 -0.023 0.000 3.356 88 K HA -0.234 4.086 4.320 0.001 0.000 0.270 88 K C -0.538 176.055 176.600 -0.012 0.000 0.901 88 K CA 0.685 56.963 56.287 -0.016 0.000 0.688 88 K CB -1.278 31.216 32.500 -0.010 0.000 1.460 88 K HN -0.011 nan 8.250 nan 0.000 0.458 89 K N 0.142 120.532 120.400 -0.016 0.000 2.587 89 K HA 0.637 4.957 4.320 0.001 0.000 0.256 89 K C -0.535 176.057 176.600 -0.012 0.000 0.974 89 K CA 0.375 56.656 56.287 -0.010 0.000 0.855 89 K CB 1.701 34.196 32.500 -0.008 0.000 1.292 89 K HN 0.786 nan 8.250 nan 0.000 0.444 90 G N 1.268 110.064 108.800 -0.006 0.000 2.528 90 G HA2 0.348 4.309 3.960 0.001 0.000 0.681 90 G HA3 0.348 4.309 3.960 0.001 0.000 0.681 90 G C -0.257 174.641 174.900 -0.003 0.000 1.340 90 G CA -0.434 44.664 45.100 -0.004 0.000 0.855 90 G HN 0.828 nan 8.290 nan 0.000 0.649 91 G N 1.031 109.834 108.800 0.005 0.000 2.557 91 G HA2 0.868 4.829 3.960 0.001 0.000 0.292 91 G HA3 0.868 4.829 3.960 0.001 0.000 0.292 91 G C -1.737 173.163 174.900 0.000 0.000 1.237 91 G CA -0.616 44.488 45.100 0.007 0.000 0.978 91 G HN 0.703 nan 8.290 nan 0.000 0.498 92 P HA 0.339 nan 4.420 nan 0.000 0.279 92 P C -0.376 176.928 177.300 0.006 0.000 1.282 92 P CA -0.486 62.606 63.100 -0.013 0.000 0.788 92 P CB 1.446 33.144 31.700 -0.003 0.000 1.139 93 I N 0.764 121.327 120.570 -0.011 0.000 2.472 93 I HA 0.018 4.188 4.170 0.001 0.000 0.290 93 I C 1.844 178.011 176.117 0.083 0.000 1.016 93 I CA 0.034 61.355 61.300 0.036 0.000 1.348 93 I CB 0.849 38.859 38.000 0.017 0.000 1.417 93 I HN 0.385 nan 8.210 nan 0.000 0.521 94 D N 4.254 124.731 120.400 0.128 0.000 2.088 94 D HA -0.114 4.527 4.640 0.001 0.000 0.191 94 D C 0.119 176.544 176.300 0.208 0.000 0.992 94 D CA 1.670 55.769 54.000 0.163 0.000 0.831 94 D CB 0.350 41.282 40.800 0.221 0.000 0.973 94 D HN 0.145 nan 8.370 nan 0.000 0.447 95 V N -0.527 119.553 119.914 0.276 0.000 2.735 95 V HA 0.490 4.611 4.120 0.001 0.000 0.310 95 V C -0.907 175.491 176.094 0.508 0.000 1.061 95 V CA -1.019 61.508 62.300 0.379 0.000 0.913 95 V CB 1.950 33.974 31.823 0.335 0.000 1.005 95 V HN 0.211 nan 8.190 nan 0.000 0.428 96 Y N 2.661 123.218 120.300 0.428 0.000 2.552 96 Y HA 0.719 5.270 4.550 0.001 0.000 0.337 96 Y C -0.891 175.129 175.900 0.200 0.000 1.094 96 Y CA -0.773 57.487 58.100 0.266 0.000 1.028 96 Y CB 1.976 40.417 38.460 -0.032 0.000 1.321 96 Y HN 0.715 nan 8.280 nan 0.000 0.456 97 K N 3.655 123.576 120.400 -0.798 0.000 2.546 97 K HA 0.384 4.704 4.320 0.001 0.000 0.264 97 K C -1.922 174.132 176.600 -0.911 0.000 0.937 97 K CA -0.640 55.124 56.287 -0.872 0.000 0.833 97 K CB 1.923 33.473 32.500 -1.584 0.000 1.378 97 K HN 0.809 nan 8.250 nan 0.000 0.432 98 E N 3.275 123.126 120.200 -0.581 0.000 2.129 98 E HA 0.260 4.611 4.350 0.001 0.000 0.268 98 E C -1.147 175.246 176.600 -0.344 0.000 0.900 98 E CA -0.585 55.621 56.400 -0.323 0.000 0.755 98 E CB 1.082 30.735 29.700 -0.080 0.000 1.117 98 E HN 0.263 nan 8.360 nan 0.000 0.410 99 F N 2.927 122.738 119.950 -0.232 0.000 2.404 99 F HA 0.459 4.987 4.527 0.001 0.000 0.339 99 F C 0.401 176.144 175.800 -0.094 0.000 1.105 99 F CA -0.552 57.349 58.000 -0.164 0.000 1.087 99 F CB 0.897 39.794 39.000 -0.171 0.000 1.143 99 F HN 0.224 nan 8.300 nan 0.000 0.491 100 I N 2.339 122.948 120.570 0.066 0.000 2.619 100 I HA 0.345 4.515 4.170 0.001 0.000 0.292 100 I C -1.393 174.751 176.117 0.044 0.000 1.100 100 I CA -0.851 60.475 61.300 0.043 0.000 1.043 100 I CB 2.494 40.502 38.000 0.012 0.000 1.239 100 I HN 0.554 nan 8.210 nan 0.000 0.420 101 E N 6.027 126.249 120.200 0.036 0.000 2.343 101 E HA 0.463 4.814 4.350 0.001 0.000 0.260 101 E C -0.251 176.360 176.600 0.019 0.000 0.908 101 E CA -0.589 55.828 56.400 0.028 0.000 0.814 101 E CB 0.844 30.562 29.700 0.030 0.000 1.302 101 E HN 0.582 nan 8.360 nan 0.000 0.408 102 N N 2.108 120.817 118.700 0.015 0.000 1.518 102 N HA -0.326 4.415 4.740 0.001 0.000 0.146 102 N C 0.936 176.452 175.510 0.011 0.000 0.621 102 N CA 2.775 55.832 53.050 0.011 0.000 1.108 102 N CB -1.649 36.844 38.487 0.009 0.000 1.310 102 N HN 0.711 nan 8.380 nan 0.000 0.457 103 S N 0.892 116.598 115.700 0.010 0.000 2.575 103 S HA 0.129 4.600 4.470 0.001 0.000 0.215 103 S C 0.477 175.084 174.600 0.011 0.000 0.966 103 S CA 0.273 58.479 58.200 0.010 0.000 0.911 103 S CB 0.467 63.671 63.200 0.007 0.000 0.780 103 S HN 0.493 nan 8.310 nan 0.000 0.514 104 E N 0.994 121.202 120.200 0.012 0.000 2.200 104 E HA 0.452 4.802 4.350 0.001 0.000 0.283 104 E C -1.445 175.168 176.600 0.020 0.000 1.015 104 E CA -0.757 55.651 56.400 0.012 0.000 0.819 104 E CB 0.801 30.506 29.700 0.008 0.000 1.081 104 E HN 0.309 nan 8.360 nan 0.000 0.397 105 L N 5.072 126.307 121.223 0.020 0.000 2.356 105 L HA 0.475 4.815 4.340 0.001 0.000 0.277 105 L C -1.485 175.397 176.870 0.020 0.000 0.996 105 L CA -0.501 54.355 54.840 0.027 0.000 0.822 105 L CB 1.372 43.448 42.059 0.029 0.000 1.256 105 L HN 0.328 nan 8.230 nan 0.000 0.413 106 K N 5.128 125.548 120.400 0.032 0.000 2.413 106 K HA 0.511 4.831 4.320 0.001 0.000 0.257 106 K C -0.988 175.615 176.600 0.004 0.000 0.946 106 K CA -0.511 55.778 56.287 0.003 0.000 0.823 106 K CB 1.987 34.465 32.500 -0.037 0.000 1.109 106 K HN 0.620 nan 8.250 nan 0.000 0.427 107 R N 1.383 121.855 120.500 -0.047 0.000 2.295 107 R HA 0.464 4.804 4.340 0.001 0.000 0.324 107 R C -0.370 175.847 176.300 -0.139 0.000 0.968 107 R CA -0.710 55.302 56.100 -0.147 0.000 0.837 107 R CB 1.402 31.684 30.300 -0.029 0.000 1.133 107 R HN 0.132 nan 8.270 nan 0.000 0.450 108 V N 2.173 121.956 119.914 -0.218 0.000 2.417 108 V HA 0.591 4.711 4.120 0.001 0.000 0.291 108 V C 0.439 176.562 176.094 0.048 0.000 1.024 108 V CA -0.810 61.455 62.300 -0.059 0.000 0.861 108 V CB 1.912 33.762 31.823 0.046 0.000 0.985 108 V HN 0.932 nan 8.190 nan 0.000 0.436 109 G N 4.175 113.041 108.800 0.110 0.000 2.379 109 G HA2 0.717 4.678 3.960 0.001 0.000 0.327 109 G HA3 0.717 4.678 3.960 0.001 0.000 0.327 109 G C -0.930 174.043 174.900 0.122 0.000 1.145 109 G CA -0.520 44.697 45.100 0.195 0.000 0.905 109 G HN 0.656 nan 8.290 nan 0.000 0.466 110 M N 1.627 121.341 119.600 0.189 0.000 2.531 110 M HA 0.665 5.146 4.480 0.001 0.000 0.286 110 M C -1.807 174.575 176.300 0.136 0.000 1.232 110 M CA -0.831 54.528 55.300 0.099 0.000 0.877 110 M CB 2.807 35.431 32.600 0.040 0.000 1.726 110 M HN 0.492 nan 8.290 nan 0.000 0.463 111 E N 2.599 122.871 120.200 0.120 0.000 2.224 111 E HA 0.395 4.745 4.350 0.001 0.000 0.265 111 E C -2.270 174.477 176.600 0.245 0.000 0.878 111 E CA -0.448 56.071 56.400 0.199 0.000 0.759 111 E CB 1.361 31.172 29.700 0.186 0.000 1.164 111 E HN 0.517 nan 8.360 nan 0.000 0.414 112 F N 4.328 124.363 119.950 0.142 0.000 2.313 112 F HA 0.403 4.931 4.527 0.001 0.000 0.369 112 F C -0.508 175.378 175.800 0.143 0.000 1.109 112 F CA -1.078 56.975 58.000 0.088 0.000 1.132 112 F CB 0.763 39.713 39.000 -0.083 0.000 1.291 112 F HN 0.418 nan 8.300 nan 0.000 0.496 113 E N 3.456 123.966 120.200 0.517 0.000 2.089 113 E HA 0.214 4.565 4.350 0.001 0.000 0.284 113 E C 0.525 177.307 176.600 0.303 0.000 1.023 113 E CA 0.110 56.709 56.400 0.332 0.000 0.819 113 E CB 1.152 31.000 29.700 0.247 0.000 1.076 113 E HN 0.661 nan 8.360 nan 0.000 0.396 114 T N -0.451 114.212 114.554 0.181 0.000 3.111 114 T HA 0.307 4.658 4.350 0.001 0.000 0.284 114 T C 0.772 175.520 174.700 0.080 0.000 0.983 114 T CA -0.297 61.876 62.100 0.120 0.000 0.900 114 T CB 0.559 69.450 68.868 0.038 0.000 1.132 114 T HN 0.270 nan 8.240 nan 0.000 0.531 115 G N 1.210 110.064 108.800 0.089 0.000 2.543 115 G HA2 0.373 4.333 3.960 0.001 0.000 0.290 115 G HA3 0.373 4.333 3.960 0.001 0.000 0.290 115 G C -0.176 174.762 174.900 0.064 0.000 1.310 115 G CA -0.734 44.407 45.100 0.068 0.000 1.025 115 G HN 0.323 nan 8.290 nan 0.000 0.502 116 N N -0.677 118.053 118.700 0.051 0.000 2.345 116 N HA -0.100 4.641 4.740 0.001 0.000 0.243 116 N C 1.611 177.158 175.510 0.062 0.000 1.246 116 N CA -0.365 52.712 53.050 0.045 0.000 0.863 116 N CB 0.732 39.238 38.487 0.032 0.000 1.096 116 N HN 0.283 nan 8.380 nan 0.000 0.446 117 I N 3.356 123.962 120.570 0.061 0.000 2.300 117 I HA -0.323 3.848 4.170 0.001 0.000 0.252 117 I C 2.283 178.490 176.117 0.151 0.000 1.119 117 I CA 1.847 63.197 61.300 0.084 0.000 1.384 117 I CB -0.568 37.475 38.000 0.072 0.000 1.062 117 I HN 0.705 nan 8.210 nan 0.000 0.426 118 S N -1.437 114.328 115.700 0.110 0.000 2.383 118 S HA -0.189 4.281 4.470 0.001 0.000 0.227 118 S C 2.186 176.862 174.600 0.128 0.000 1.026 118 S CA 1.313 59.574 58.200 0.101 0.000 0.981 118 S CB -1.081 62.117 63.200 -0.004 0.000 0.818 118 S HN 0.537 nan 8.310 nan 0.000 0.472 119 S N 1.871 117.629 115.700 0.095 0.000 2.399 119 S HA 0.062 4.533 4.470 0.001 0.000 0.231 119 S C 2.089 176.753 174.600 0.108 0.000 1.022 119 S CA 1.004 59.258 58.200 0.091 0.000 0.983 119 S CB -0.855 62.391 63.200 0.078 0.000 0.803 119 S HN 0.759 nan 8.310 nan 0.000 0.480 120 A N 1.064 123.944 122.820 0.101 0.000 1.978 120 A HA -0.145 4.176 4.320 0.001 0.000 0.220 120 A C 1.935 179.523 177.584 0.007 0.000 1.170 120 A CA 1.521 53.597 52.037 0.066 0.000 0.636 120 A CB -0.965 18.049 19.000 0.025 0.000 0.810 120 A HN 0.749 nan 8.150 nan 0.000 0.448 121 H N -1.029 118.037 119.070 -0.007 0.000 2.357 121 H HA -0.087 4.470 4.556 0.001 0.000 0.301 121 H C 2.357 177.691 175.328 0.010 0.000 1.082 121 H CA 1.710 57.729 56.048 -0.049 0.000 1.342 121 H CB -0.071 29.601 29.762 -0.150 0.000 1.389 121 H HN 0.582 nan 8.280 nan 0.000 0.511 122 R N 0.839 121.423 120.500 0.139 0.000 2.066 122 R HA -0.104 4.237 4.340 0.001 0.000 0.232 122 R C 2.432 178.799 176.300 0.112 0.000 1.131 122 R CA 1.509 57.671 56.100 0.103 0.000 0.955 122 R CB 0.024 30.372 30.300 0.080 0.000 0.851 122 R HN 0.058 nan 8.270 nan 0.000 0.432 123 S N 0.888 116.661 115.700 0.122 0.000 2.365 123 S HA -0.235 4.236 4.470 0.001 0.000 0.225 123 S C 1.831 176.546 174.600 0.191 0.000 1.039 123 S CA 1.798 60.086 58.200 0.147 0.000 1.033 123 S CB -0.275 63.021 63.200 0.160 0.000 0.887 123 S HN 0.409 nan 8.310 nan 0.000 0.447 124 M N 1.525 121.242 119.600 0.195 0.000 2.117 124 M HA -0.143 4.338 4.480 0.001 0.000 0.262 124 M C 1.724 178.164 176.300 0.233 0.000 1.065 124 M CA 1.535 56.987 55.300 0.253 0.000 1.114 124 M CB -0.406 32.270 32.600 0.126 0.000 1.361 124 M HN 0.337 nan 8.290 nan 0.000 0.408 125 N N -0.148 118.647 118.700 0.159 0.000 2.166 125 N HA -0.207 4.534 4.740 0.001 0.000 0.186 125 N C 1.727 177.320 175.510 0.138 0.000 1.019 125 N CA 1.213 54.348 53.050 0.141 0.000 0.856 125 N CB -0.112 38.438 38.487 0.106 0.000 0.993 125 N HN 0.350 nan 8.380 nan 0.000 0.426 126 K N 1.413 121.888 120.400 0.124 0.000 2.025 126 K HA -0.080 4.240 4.320 0.001 0.000 0.207 126 K C 1.948 178.611 176.600 0.106 0.000 1.049 126 K CA 0.850 57.194 56.287 0.094 0.000 0.933 126 K CB -0.041 32.505 32.500 0.076 0.000 0.714 126 K HN 0.111 nan 8.250 nan 0.000 0.438 127 L N 0.847 122.157 121.223 0.146 0.000 2.046 127 L HA -0.209 4.132 4.340 0.001 0.000 0.208 127 L C 2.446 179.408 176.870 0.153 0.000 1.077 127 L CA 0.498 55.406 54.840 0.113 0.000 0.747 127 L CB -0.405 41.712 42.059 0.096 0.000 0.896 127 L HN 0.218 nan 8.230 nan 0.000 0.432 128 L N -0.587 120.795 121.223 0.266 0.000 2.046 128 L HA -0.220 4.121 4.340 0.001 0.000 0.208 128 L C 2.313 179.292 176.870 0.181 0.000 1.077 128 L CA 1.595 56.591 54.840 0.260 0.000 0.747 128 L CB -0.625 41.585 42.059 0.251 0.000 0.896 128 L HN 0.124 nan 8.230 nan 0.000 0.432 129 L N -0.679 120.638 121.223 0.157 0.000 2.046 129 L HA -0.054 4.287 4.340 0.001 0.000 0.208 129 L C 2.371 179.346 176.870 0.176 0.000 1.077 129 L CA 2.003 56.942 54.840 0.165 0.000 0.747 129 L CB -1.317 40.793 42.059 0.085 0.000 0.896 129 L HN 0.308 nan 8.230 nan 0.000 0.432 130 G N -0.946 107.915 108.800 0.102 0.000 2.418 130 G HA2 -0.230 3.731 3.960 0.001 0.000 0.217 130 G HA3 -0.230 3.731 3.960 0.001 0.000 0.217 130 G C 1.656 176.612 174.900 0.094 0.000 1.158 130 G CA 0.970 46.115 45.100 0.075 0.000 0.771 130 G HN 0.380 nan 8.290 nan 0.000 0.545 131 L N -0.002 121.270 121.223 0.081 0.000 1.994 131 L HA -0.059 4.282 4.340 0.001 0.000 0.208 131 L C 2.991 179.902 176.870 0.069 0.000 1.071 131 L CA 1.430 56.306 54.840 0.059 0.000 0.745 131 L CB -0.271 41.825 42.059 0.060 0.000 0.892 131 L HN 0.165 nan 8.230 nan 0.000 0.431 132 K N -1.099 119.358 120.400 0.095 0.000 2.209 132 K HA -0.151 4.170 4.320 0.001 0.000 0.204 132 K C 1.502 178.054 176.600 -0.080 0.000 1.048 132 K CA 0.917 57.221 56.287 0.027 0.000 0.940 132 K CB -0.160 32.372 32.500 0.053 0.000 0.729 132 K HN 0.464 nan 8.250 nan 0.000 0.451 133 H N -0.482 118.602 119.070 0.023 0.000 2.517 133 H HA 0.085 4.641 4.556 0.001 0.000 0.282 133 H C 0.751 176.085 175.328 0.010 0.000 1.023 133 H CA 0.480 56.536 56.048 0.015 0.000 1.169 133 H CB 0.559 30.328 29.762 0.011 0.000 1.454 133 H HN 0.406 nan 8.280 nan 0.000 0.556 134 G N 1.942 110.780 108.800 0.063 0.000 2.249 134 G HA2 -0.311 3.650 3.960 0.001 0.000 0.273 134 G HA3 -0.311 3.650 3.960 0.001 0.000 0.273 134 G C 0.789 175.719 174.900 0.049 0.000 1.036 134 G CA 0.668 45.792 45.100 0.040 0.000 0.824 134 G HN 0.515 nan 8.290 nan 0.000 0.504 135 E N -0.965 119.270 120.200 0.059 0.000 2.364 135 E HA 0.242 4.592 4.350 0.001 0.000 0.196 135 E C 1.411 178.046 176.600 0.059 0.000 0.990 135 E CA 0.887 57.313 56.400 0.043 0.000 0.886 135 E CB 0.381 30.090 29.700 0.015 0.000 0.866 135 E HN 0.877 nan 8.360 nan 0.000 0.493 136 I N -2.408 118.193 120.570 0.050 0.000 2.730 136 I HA 0.360 4.531 4.170 0.001 0.000 0.298 136 I C -0.328 175.788 176.117 -0.002 0.000 1.089 136 I CA -0.850 60.478 61.300 0.047 0.000 1.041 136 I CB 2.322 40.354 38.000 0.054 0.000 1.235 136 I HN -0.312 nan 8.210 nan 0.000 0.423 137 D N 3.311 123.695 120.400 -0.026 0.000 2.360 137 D HA 0.257 4.897 4.640 0.001 0.000 0.210 137 D C -0.216 176.034 176.300 -0.084 0.000 1.047 137 D CA 0.778 54.749 54.000 -0.048 0.000 0.854 137 D CB 1.479 42.250 40.800 -0.049 0.000 0.936 137 D HN 0.346 nan 8.370 nan 0.000 0.514 138 L N 0.312 121.469 121.223 -0.110 0.000 2.549 138 L HA 0.545 4.885 4.340 0.001 0.000 0.259 138 L C -2.044 174.679 176.870 -0.246 0.000 0.934 138 L CA -0.715 54.023 54.840 -0.170 0.000 0.865 138 L CB 2.004 43.975 42.059 -0.147 0.000 1.352 138 L HN -0.159 nan 8.230 nan 0.000 0.410 139 A N 5.584 128.112 122.820 -0.487 0.000 2.342 139 A HA 0.931 5.252 4.320 0.001 0.000 0.323 139 A C -1.066 176.016 177.584 -0.835 0.000 1.125 139 A CA -0.444 51.121 52.037 -0.786 0.000 0.785 139 A CB 0.917 19.048 19.000 -1.447 0.000 1.221 139 A HN 0.648 nan 8.150 nan 0.000 0.463 140 I N 2.030 122.311 120.570 -0.482 0.000 2.686 140 I HA 0.456 4.627 4.170 0.001 0.000 0.295 140 I C -1.044 174.999 176.117 -0.123 0.000 1.114 140 I CA -0.353 60.781 61.300 -0.276 0.000 1.038 140 I CB 2.243 40.162 38.000 -0.135 0.000 1.238 140 I HN 0.498 nan 8.210 nan 0.000 0.420 141 I N 6.225 126.770 120.570 -0.043 0.000 2.447 141 I HA 0.409 4.580 4.170 0.001 0.000 0.287 141 I C -0.826 175.366 176.117 0.125 0.000 1.023 141 I CA -0.530 60.830 61.300 0.101 0.000 1.083 141 I CB 1.935 40.079 38.000 0.240 0.000 1.245 141 I HN 0.270 nan 8.210 nan 0.000 0.434 142 L N 7.630 128.901 121.223 0.082 0.000 2.309 142 L HA 0.723 5.064 4.340 0.001 0.000 0.282 142 L C -0.248 176.774 176.870 0.253 0.000 1.036 142 L CA -0.557 54.319 54.840 0.060 0.000 0.806 142 L CB 1.511 43.342 42.059 -0.380 0.000 1.220 142 L HN 0.609 nan 8.230 nan 0.000 0.429 143 M N 2.192 121.953 119.600 0.269 0.000 2.562 143 M HA 0.569 5.050 4.480 0.001 0.000 0.281 143 M C -3.072 172.876 176.300 -0.587 0.000 1.195 143 M CA -1.754 53.604 55.300 0.096 0.000 0.888 143 M CB 2.565 35.265 32.600 0.166 0.000 1.731 143 M HN 0.072 nan 8.290 nan 0.000 0.493 144 P HA 0.314 nan 4.420 nan 0.000 0.274 144 P C -0.561 176.525 177.300 -0.357 0.000 1.237 144 P CA -0.269 62.222 63.100 -1.016 0.000 0.793 144 P CB 0.704 32.109 31.700 -0.493 0.000 0.977 145 I N -1.679 118.743 120.570 -0.247 0.000 2.834 145 I HA 0.275 4.446 4.170 0.001 0.000 0.305 145 I C 1.802 177.932 176.117 0.022 0.000 1.008 145 I CA -0.874 60.401 61.300 -0.040 0.000 1.273 145 I CB 0.753 38.725 38.000 -0.047 0.000 1.432 145 I HN 0.305 nan 8.210 nan 0.000 0.557 146 K N 1.585 122.023 120.400 0.063 0.000 2.059 146 K HA -0.298 4.023 4.320 0.001 0.000 0.212 146 K C 1.992 178.653 176.600 0.103 0.000 1.050 146 K CA 2.545 58.876 56.287 0.073 0.000 0.927 146 K CB -0.165 32.372 32.500 0.061 0.000 0.714 146 K HN 0.864 nan 8.250 nan 0.000 0.447 147 Q N 0.300 120.157 119.800 0.094 0.000 2.084 147 Q HA -0.198 4.143 4.340 0.001 0.000 0.202 147 Q C 2.166 178.356 176.000 0.316 0.000 0.978 147 Q CA 1.537 57.417 55.803 0.129 0.000 0.844 147 Q CB -0.090 28.683 28.738 0.058 0.000 0.898 147 Q HN 0.335 nan 8.270 nan 0.000 0.426 148 L N 0.533 121.938 121.223 0.303 0.000 2.072 148 L HA 0.005 4.346 4.340 0.001 0.000 0.205 148 L C 2.230 179.274 176.870 0.291 0.000 1.079 148 L CA 2.138 57.198 54.840 0.367 0.000 0.752 148 L CB -0.987 41.184 42.059 0.188 0.000 0.906 148 L HN 0.223 nan 8.230 nan 0.000 0.436 149 A N -1.206 121.710 122.820 0.161 0.000 1.986 149 A HA -0.331 3.990 4.320 0.001 0.000 0.220 149 A C 2.319 179.961 177.584 0.097 0.000 1.171 149 A CA 1.917 54.015 52.037 0.103 0.000 0.640 149 A CB -1.361 17.673 19.000 0.057 0.000 0.811 149 A HN 0.667 nan 8.150 nan 0.000 0.451 150 Y N -1.028 119.261 120.300 -0.018 0.000 2.241 150 Y HA -0.273 4.278 4.550 0.001 0.000 0.286 150 Y C 1.519 177.223 175.900 -0.327 0.000 1.166 150 Y CA 2.101 60.078 58.100 -0.205 0.000 1.203 150 Y CB -0.240 38.018 38.460 -0.337 0.000 0.977 150 Y HN 0.429 nan 8.280 nan 0.000 0.529 151 Y N -0.469 119.972 120.300 0.236 0.000 2.468 151 Y HA 0.261 4.811 4.550 0.001 0.000 0.268 151 Y C 0.158 176.089 175.900 0.051 0.000 1.177 151 Y CA -0.290 57.902 58.100 0.153 0.000 1.265 151 Y CB 0.047 38.656 38.460 0.247 0.000 1.103 151 Y HN -0.086 nan 8.280 nan 0.000 0.522 152 L N -0.999 120.292 121.223 0.114 0.000 2.335 152 L HA 0.404 4.745 4.340 0.001 0.000 0.268 152 L C 0.553 177.421 176.870 -0.002 0.000 1.016 152 L CA -1.198 53.678 54.840 0.060 0.000 0.805 152 L CB 0.816 42.917 42.059 0.070 0.000 1.311 152 L HN -0.161 nan 8.230 nan 0.000 0.456 153 T N 0.498 115.050 114.554 -0.003 0.000 2.867 153 T HA -0.097 4.254 4.350 0.001 0.000 0.290 153 T C -0.104 174.577 174.700 -0.032 0.000 1.025 153 T CA 0.092 62.181 62.100 -0.018 0.000 1.146 153 T CB -0.160 68.705 68.868 -0.006 0.000 1.024 153 T HN 0.463 nan 8.240 nan 0.000 0.519 154 D N 2.548 122.917 120.400 -0.051 0.000 2.533 154 D HA -0.044 4.597 4.640 0.001 0.000 0.236 154 D C 0.868 177.149 176.300 -0.033 0.000 1.137 154 D CA 0.315 54.278 54.000 -0.061 0.000 0.867 154 D CB 0.358 41.117 40.800 -0.068 0.000 1.170 154 D HN 0.458 nan 8.370 nan 0.000 0.474 155 R N 0.997 121.479 120.500 -0.030 0.000 3.919 155 R HA -0.132 4.208 4.340 0.001 0.000 0.412 155 R C -0.344 175.962 176.300 0.011 0.000 1.102 155 R CA 0.245 56.340 56.100 -0.008 0.000 1.082 155 R CB -2.831 27.465 30.300 -0.006 0.000 1.671 155 R HN 0.309 nan 8.270 nan 0.000 0.540 156 V N 2.269 122.190 119.914 0.012 0.000 2.872 156 V HA 0.013 4.134 4.120 0.001 0.000 0.307 156 V C 1.398 177.516 176.094 0.041 0.000 1.072 156 V CA 0.601 62.920 62.300 0.031 0.000 1.148 156 V CB 1.118 32.962 31.823 0.034 0.000 0.954 156 V HN 0.258 nan 8.190 nan 0.000 0.490 157 T N 5.271 119.860 114.554 0.059 0.000 2.923 157 T HA 0.101 4.451 4.350 0.001 0.000 0.304 157 T C -0.012 174.720 174.700 0.053 0.000 1.044 157 T CA 0.402 62.542 62.100 0.066 0.000 1.141 157 T CB -0.355 68.572 68.868 0.097 0.000 1.023 157 T HN 0.986 nan 8.240 nan 0.000 0.533 158 N N 1.047 119.779 118.700 0.053 0.000 2.324 158 N HA 0.356 5.097 4.740 0.001 0.000 0.285 158 N C 0.295 175.870 175.510 0.108 0.000 1.076 158 N CA -0.991 52.096 53.050 0.062 0.000 0.864 158 N CB 0.750 39.267 38.487 0.050 0.000 1.632 158 N HN 0.303 nan 8.380 nan 0.000 0.478 159 F N 1.393 121.351 119.950 0.012 0.000 2.063 159 F HA -0.285 4.243 4.527 0.001 0.000 0.298 159 F C 1.878 177.668 175.800 -0.016 0.000 1.105 159 F CA 2.074 60.122 58.000 0.080 0.000 1.215 159 F CB 0.024 39.079 39.000 0.091 0.000 0.972 159 F HN 0.696 nan 8.300 nan 0.000 0.483 160 E N -0.074 120.241 120.200 0.192 0.000 2.085 160 E HA -0.269 4.082 4.350 0.001 0.000 0.194 160 E C 2.141 178.666 176.600 -0.125 0.000 0.994 160 E CA 1.713 58.128 56.400 0.025 0.000 0.801 160 E CB -0.376 29.360 29.700 0.059 0.000 0.743 160 E HN 0.616 nan 8.360 nan 0.000 0.453 161 E N -0.273 119.887 120.200 -0.066 0.000 2.150 161 E HA -0.144 4.207 4.350 0.001 0.000 0.193 161 E C 1.707 178.265 176.600 -0.070 0.000 0.985 161 E CA 0.515 56.886 56.400 -0.049 0.000 0.814 161 E CB 0.065 29.772 29.700 0.011 0.000 0.752 161 E HN 0.147 nan 8.360 nan 0.000 0.466 162 L N 0.932 122.048 121.223 -0.178 0.000 2.375 162 L HA 0.042 4.382 4.340 0.001 0.000 0.215 162 L C 1.936 178.405 176.870 -0.667 0.000 1.108 162 L CA 1.267 55.962 54.840 -0.241 0.000 0.830 162 L CB -0.144 41.813 42.059 -0.170 0.000 0.959 162 L HN 0.118 nan 8.230 nan 0.000 0.457 163 E N 0.272 119.784 120.200 -1.148 0.000 2.108 163 E HA -0.252 4.098 4.350 0.001 0.000 0.203 163 E C -0.715 175.097 176.600 -1.314 0.000 1.022 163 E CA 1.967 57.167 56.400 -2.000 0.000 0.823 163 E CB -0.760 28.232 29.700 -1.181 0.000 0.744 163 E HN 0.370 nan 8.360 nan 0.000 0.456 164 P HA -0.139 nan 4.420 nan 0.000 0.223 164 P C 0.011 176.871 177.300 -0.733 0.000 1.144 164 P CA 1.192 63.886 63.100 -0.676 0.000 0.783 164 P CB -0.066 31.244 31.700 -0.650 0.000 0.771 165 Y N -3.906 116.132 120.300 -0.436 0.000 2.449 165 Y HA 0.152 4.703 4.550 0.001 0.000 0.254 165 Y C 1.786 177.567 175.900 -0.198 0.000 1.140 165 Y CA -0.254 57.697 58.100 -0.247 0.000 1.272 165 Y CB -0.563 37.806 38.460 -0.151 0.000 1.114 165 Y HN -0.162 nan 8.280 nan 0.000 0.525 166 F N 1.370 121.046 119.950 -0.457 0.000 2.192 166 F HA -0.262 4.266 4.527 0.001 0.000 0.301 166 F C 2.215 177.872 175.800 -0.239 0.000 1.079 166 F CA 1.373 59.014 58.000 -0.598 0.000 1.303 166 F CB -1.155 37.261 39.000 -0.974 0.000 1.024 166 F HN 0.365 nan 8.300 nan 0.000 0.494 167 E N 0.315 120.489 120.200 -0.044 0.000 2.401 167 E HA -0.164 4.186 4.350 0.001 0.000 0.199 167 E C 1.679 178.314 176.600 0.058 0.000 1.023 167 E CA 0.842 57.246 56.400 0.006 0.000 0.859 167 E CB -0.702 28.960 29.700 -0.064 0.000 0.780 167 E HN 0.430 nan 8.360 nan 0.000 0.523 168 L N 1.465 122.730 121.223 0.070 0.000 2.552 168 L HA 0.012 4.353 4.340 0.001 0.000 0.227 168 L C 2.019 178.950 176.870 0.101 0.000 1.146 168 L CA 1.174 56.068 54.840 0.090 0.000 0.858 168 L CB -0.282 41.848 42.059 0.119 0.000 0.969 168 L HN 0.347 nan 8.230 nan 0.000 0.451 169 T N -4.732 109.890 114.554 0.114 0.000 3.122 169 T HA 0.101 4.452 4.350 0.001 0.000 0.250 169 T C 0.612 175.422 174.700 0.185 0.000 1.067 169 T CA -0.408 61.778 62.100 0.144 0.000 0.966 169 T CB -0.124 68.785 68.868 0.068 0.000 1.002 169 T HN 0.171 nan 8.240 nan 0.000 0.542 170 E N 0.889 121.183 120.200 0.156 0.000 2.502 170 E HA 0.351 4.702 4.350 0.001 0.000 0.261 170 E C 1.291 177.960 176.600 0.114 0.000 0.974 170 E CA 1.062 57.546 56.400 0.141 0.000 0.936 170 E CB -0.006 29.759 29.700 0.108 0.000 0.926 170 E HN 0.547 nan 8.360 nan 0.000 0.459 171 G N 2.423 111.284 108.800 0.101 0.000 2.176 171 G HA2 -0.227 3.734 3.960 0.001 0.000 0.253 171 G HA3 -0.227 3.734 3.960 0.001 0.000 0.253 171 G C -0.042 174.906 174.900 0.079 0.000 0.979 171 G CA -0.135 45.010 45.100 0.075 0.000 0.641 171 G HN 0.396 nan 8.290 nan 0.000 0.530 172 Q N 0.080 119.949 119.800 0.115 0.000 2.394 172 Q HA 0.480 4.821 4.340 0.001 0.000 0.273 172 Q C -2.819 173.254 176.000 0.121 0.000 1.089 172 Q CA -2.006 53.870 55.803 0.122 0.000 0.812 172 Q CB 2.833 31.683 28.738 0.188 0.000 1.353 172 Q HN 0.254 nan 8.270 nan 0.000 0.438 173 P HA 0.265 nan 4.420 nan 0.000 0.279 173 P C -1.048 176.232 177.300 -0.033 0.000 1.318 173 P CA 0.193 63.286 63.100 -0.012 0.000 0.819 173 P CB -0.128 31.534 31.700 -0.063 0.000 0.927 174 F N 3.843 123.707 119.950 -0.144 0.000 2.578 174 F HA 0.544 5.071 4.527 0.001 0.000 0.311 174 F C -0.360 175.223 175.800 -0.362 0.000 1.094 174 F CA -1.000 56.844 58.000 -0.260 0.000 0.923 174 F CB 1.960 40.830 39.000 -0.218 0.000 1.230 174 F HN 0.094 nan 8.300 nan 0.000 0.450 175 I N 4.619 125.093 120.570 -0.159 0.000 2.499 175 I HA 0.344 4.515 4.170 0.001 0.000 0.288 175 I C -1.442 174.523 176.117 -0.253 0.000 1.048 175 I CA -0.570 60.638 61.300 -0.153 0.000 1.062 175 I CB 1.908 39.863 38.000 -0.075 0.000 1.238 175 I HN 0.352 nan 8.210 nan 0.000 0.426 176 F N 6.522 126.505 119.950 0.056 0.000 2.467 176 F HA 0.584 5.111 4.527 0.001 0.000 0.336 176 F C -0.025 175.955 175.800 0.300 0.000 1.123 176 F CA -0.521 57.508 58.000 0.048 0.000 0.964 176 F CB 1.468 40.168 39.000 -0.501 0.000 1.136 176 F HN 0.133 nan 8.300 nan 0.000 0.447 177 I N 2.339 123.165 120.570 0.427 0.000 2.406 177 I HA 0.557 4.728 4.170 0.001 0.000 0.290 177 I C 0.102 176.422 176.117 0.337 0.000 0.999 177 I CA -0.636 60.859 61.300 0.325 0.000 1.124 177 I CB 1.999 40.089 38.000 0.150 0.000 1.289 177 I HN 0.726 nan 8.210 nan 0.000 0.441 178 G N 6.312 115.195 108.800 0.137 0.000 2.487 178 G HA2 0.614 4.575 3.960 0.001 0.000 0.314 178 G HA3 0.614 4.575 3.960 0.001 0.000 0.314 178 G C -0.893 173.978 174.900 -0.048 0.000 1.267 178 G CA -0.344 44.749 45.100 -0.011 0.000 0.937 178 G HN 0.476 nan 8.290 nan 0.000 0.481 179 F N 1.427 121.365 119.950 -0.020 0.000 2.440 179 F HA 0.806 5.333 4.527 0.001 0.000 0.328 179 F C -0.372 175.416 175.800 -0.021 0.000 1.070 179 F CA -1.771 56.197 58.000 -0.054 0.000 1.011 179 F CB 1.758 40.696 39.000 -0.104 0.000 1.226 179 F HN 0.370 nan 8.300 nan 0.000 0.491 180 N N 0.233 119.061 118.700 0.213 0.000 2.416 180 N HA 0.643 5.384 4.740 0.001 0.000 0.276 180 N C -1.318 174.294 175.510 0.170 0.000 1.261 180 N CA -0.515 52.638 53.050 0.171 0.000 0.790 180 N CB 2.222 40.799 38.487 0.149 0.000 1.554 180 N HN 1.083 nan 8.380 nan 0.000 0.481 181 A N 0.895 123.810 122.820 0.159 0.000 2.313 181 A HA 0.296 4.617 4.320 0.001 0.000 0.261 181 A C 0.721 178.411 177.584 0.178 0.000 1.090 181 A CA 0.093 52.219 52.037 0.148 0.000 0.807 181 A CB 0.138 19.180 19.000 0.069 0.000 1.055 181 A HN 0.807 nan 8.150 nan 0.000 0.492 182 E N -0.316 119.991 120.200 0.178 0.000 2.170 182 E HA 0.319 4.669 4.350 0.001 0.000 0.191 182 E C 0.510 177.204 176.600 0.158 0.000 0.981 182 E CA 1.310 57.802 56.400 0.153 0.000 0.830 182 E CB 0.200 29.977 29.700 0.128 0.000 0.775 182 E HN 0.791 nan 8.360 nan 0.000 0.470 183 A N -0.509 122.380 122.820 0.115 0.000 2.556 183 A HA 0.660 4.981 4.320 0.001 0.000 0.294 183 A C -1.745 175.823 177.584 -0.027 0.000 1.091 183 A CA -0.598 51.513 52.037 0.123 0.000 0.704 183 A CB 0.893 19.938 19.000 0.075 0.000 1.300 183 A HN 0.116 nan 8.150 nan 0.000 0.406 184 Y N 1.435 121.734 120.300 -0.001 0.000 2.326 184 Y HA 0.596 5.146 4.550 0.001 0.000 0.329 184 Y C 0.183 176.041 175.900 -0.071 0.000 0.973 184 Y CA -0.346 57.709 58.100 -0.075 0.000 1.162 184 Y CB 2.015 40.400 38.460 -0.125 0.000 1.147 184 Y HN 0.751 nan 8.280 nan 0.000 0.456 185 N N 0.269 118.968 118.700 -0.002 0.000 2.446 185 N HA 0.083 4.824 4.740 0.001 0.000 0.272 185 N C -0.109 175.396 175.510 -0.008 0.000 1.127 185 N CA -0.111 52.944 53.050 0.008 0.000 0.896 185 N CB 2.089 40.584 38.487 0.012 0.000 1.658 185 N HN 0.544 nan 8.380 nan 0.000 0.483 186 S N 0.419 116.124 115.700 0.009 0.000 2.562 186 S HA -0.007 4.463 4.470 0.001 0.000 0.221 186 S C 1.561 176.175 174.600 0.023 0.000 0.975 186 S CA 0.908 59.119 58.200 0.018 0.000 0.918 186 S CB -0.713 62.505 63.200 0.029 0.000 0.772 186 S HN 0.688 nan 8.310 nan 0.000 0.531 187 N N 1.610 120.321 118.700 0.017 0.000 2.354 187 N HA 0.200 4.940 4.740 0.001 0.000 0.179 187 N C 0.897 176.417 175.510 0.017 0.000 1.021 187 N CA 1.016 54.074 53.050 0.014 0.000 0.887 187 N CB -0.697 37.794 38.487 0.006 0.000 0.974 187 N HN 0.624 nan 8.380 nan 0.000 0.437 188 V N -1.955 117.978 119.914 0.032 0.000 2.785 188 V HA 0.536 4.656 4.120 0.001 0.000 0.300 188 V C -2.438 173.735 176.094 0.133 0.000 1.062 188 V CA -2.464 59.875 62.300 0.065 0.000 1.029 188 V CB 1.200 33.087 31.823 0.107 0.000 1.024 188 V HN 0.205 nan 8.190 nan 0.000 0.477 189 P HA 0.247 nan 4.420 nan 0.000 0.272 189 P C -0.310 177.176 177.300 0.311 0.000 1.230 189 P CA -0.386 62.844 63.100 0.217 0.000 0.788 189 P CB 0.759 32.572 31.700 0.188 0.000 0.949 190 L N 1.641 122.965 121.223 0.169 0.000 2.439 190 L HA 0.206 4.546 4.340 0.001 0.000 0.269 190 L C 1.072 177.954 176.870 0.020 0.000 1.179 190 L CA -0.466 54.410 54.840 0.059 0.000 0.828 190 L CB -0.192 41.892 42.059 0.042 0.000 1.106 190 L HN 0.252 nan 8.230 nan 0.000 0.467 191 I N 3.554 123.965 120.570 -0.265 0.000 2.452 191 I HA 0.136 4.307 4.170 0.001 0.000 0.287 191 I C -1.936 174.104 176.117 -0.129 0.000 1.079 191 I CA -1.721 59.304 61.300 -0.457 0.000 1.387 191 I CB 0.608 38.223 38.000 -0.641 0.000 1.404 191 I HN 0.308 nan 8.210 nan 0.000 0.522 192 P HA 0.083 nan 4.420 nan 0.000 0.268 192 P C -0.805 176.497 177.300 0.002 0.000 1.208 192 P CA -0.031 63.085 63.100 0.026 0.000 0.777 192 P CB 0.582 32.326 31.700 0.072 0.000 0.875 193 K N 1.223 121.629 120.400 0.010 0.000 2.221 193 K HA 0.613 4.933 4.320 0.001 0.000 0.243 193 K C 0.584 177.192 176.600 0.013 0.000 0.968 193 K CA -0.389 55.901 56.287 0.006 0.000 0.846 193 K CB 1.304 33.806 32.500 0.003 0.000 1.141 193 K HN 0.734 nan 8.250 nan 0.000 0.434 194 G N 0.675 109.482 108.800 0.011 0.000 2.575 194 G HA2 -0.327 3.634 3.960 0.001 0.000 0.267 194 G HA3 -0.327 3.634 3.960 0.001 0.000 0.267 194 G C 0.812 175.723 174.900 0.018 0.000 1.264 194 G CA 0.158 45.266 45.100 0.014 0.000 0.935 194 G HN 0.527 nan 8.290 nan 0.000 0.568 195 S N 0.369 116.080 115.700 0.019 0.000 2.381 195 S HA -0.206 4.264 4.470 0.001 0.000 0.230 195 S C 1.807 176.424 174.600 0.028 0.000 1.052 195 S CA 2.344 60.556 58.200 0.021 0.000 1.068 195 S CB -0.488 62.724 63.200 0.019 0.000 0.918 195 S HN 0.678 nan 8.310 nan 0.000 0.448 196 D N 0.663 121.081 120.400 0.031 0.000 2.309 196 D HA -0.023 4.618 4.640 0.001 0.000 0.212 196 D C 1.818 178.151 176.300 0.055 0.000 0.968 196 D CA 1.019 55.044 54.000 0.042 0.000 0.882 196 D CB -0.619 40.207 40.800 0.044 0.000 0.918 196 D HN 0.527 nan 8.370 nan 0.000 0.503 197 G N -0.770 108.057 108.800 0.045 0.000 2.985 197 G HA2 0.112 4.073 3.960 0.001 0.000 0.209 197 G HA3 0.112 4.073 3.960 0.001 0.000 0.209 197 G C 0.715 175.646 174.900 0.052 0.000 1.165 197 G CA -0.165 44.964 45.100 0.050 0.000 0.776 197 G HN 0.132 nan 8.290 nan 0.000 0.541 198 M N -0.648 118.978 119.600 0.044 0.000 2.513 198 M HA 0.562 5.042 4.480 0.001 0.000 0.291 198 M C 1.024 177.352 176.300 0.046 0.000 1.190 198 M CA -0.242 55.083 55.300 0.041 0.000 0.960 198 M CB 1.931 34.549 32.600 0.029 0.000 1.517 198 M HN 0.099 nan 8.290 nan 0.000 0.499 199 S N -0.921 114.803 115.700 0.040 0.000 7.065 199 S HA -0.049 4.421 4.470 0.001 0.000 0.056 199 S C -0.061 174.559 174.600 0.034 0.000 1.410 199 S CA 0.434 58.656 58.200 0.037 0.000 1.148 199 S CB -0.424 62.804 63.200 0.046 0.000 1.338 199 S HN 0.775 nan 8.310 nan 0.000 0.534 200 K N 1.938 122.365 120.400 0.044 0.000 3.290 200 K HA -0.283 4.038 4.320 0.001 0.000 0.309 200 K C 0.232 176.849 176.600 0.028 0.000 1.207 200 K CA 1.617 57.929 56.287 0.042 0.000 0.939 200 K CB -1.500 31.016 32.500 0.027 0.000 1.230 200 K HN 0.919 nan 8.250 nan 0.000 0.428 201 R N -0.352 120.164 120.500 0.026 0.000 3.334 201 R HA -0.209 4.131 4.340 0.001 0.000 0.654 201 R C -1.193 175.112 176.300 0.010 0.000 0.242 201 R CA 1.824 57.936 56.100 0.019 0.000 2.008 201 R CB -1.383 28.931 30.300 0.024 0.000 0.823 201 R HN 0.076 nan 8.270 nan 0.000 0.638 202 S N 1.149 116.854 115.700 0.009 0.000 2.488 202 S HA 0.377 4.847 4.470 0.001 0.000 0.278 202 S C 0.759 175.363 174.600 0.006 0.000 1.259 202 S CA -0.132 58.073 58.200 0.008 0.000 1.061 202 S CB -0.107 63.099 63.200 0.010 0.000 0.910 202 S HN 0.437 nan 8.310 nan 0.000 0.491 203 I N 0.425 120.995 120.570 0.001 0.000 2.677 203 I HA 0.475 4.646 4.170 0.001 0.000 0.305 203 I C 0.194 176.329 176.117 0.030 0.000 0.988 203 I CA -0.914 60.385 61.300 -0.002 0.000 1.260 203 I CB 0.819 38.793 38.000 -0.044 0.000 1.410 203 I HN 0.328 nan 8.210 nan 0.000 0.523 204 K N 4.041 124.465 120.400 0.040 0.000 2.171 204 K HA 0.219 4.540 4.320 0.001 0.000 0.274 204 K C -0.709 176.013 176.600 0.203 0.000 1.110 204 K CA -0.363 55.971 56.287 0.077 0.000 0.952 204 K CB 0.224 32.709 32.500 -0.026 0.000 1.309 204 K HN 0.545 nan 8.250 nan 0.000 0.414 205 K N 2.441 122.965 120.400 0.208 0.000 2.185 205 K HA 0.001 4.321 4.320 0.001 0.000 0.271 205 K C 0.810 177.630 176.600 0.366 0.000 1.013 205 K CA -0.439 56.003 56.287 0.259 0.000 0.943 205 K CB 0.718 33.307 32.500 0.148 0.000 0.998 205 K HN 0.551 nan 8.250 nan 0.000 0.468 206 W N 4.392 125.798 121.300 0.178 0.000 2.363 206 W HA -0.211 4.449 4.660 0.001 0.000 0.296 206 W C 1.377 177.847 176.519 -0.082 0.000 1.212 206 W CA 1.650 58.987 57.345 -0.012 0.000 1.260 206 W CB 0.158 29.598 29.460 -0.033 0.000 1.131 206 W HN 0.610 nan 8.180 nan 0.000 0.530 207 K N 1.513 121.949 120.400 0.061 0.000 2.360 207 K HA -0.194 4.127 4.320 0.001 0.000 0.201 207 K C -0.782 175.740 176.600 -0.130 0.000 1.046 207 K CA 1.956 58.216 56.287 -0.045 0.000 0.940 207 K CB -0.654 31.868 32.500 0.035 0.000 0.748 207 K HN 0.225 nan 8.250 nan 0.000 0.465 208 D N -1.083 119.264 120.400 -0.089 0.000 10.327 208 D HA 0.053 4.694 4.640 0.001 0.000 0.281 208 D C -1.312 175.004 176.300 0.027 0.000 2.922 208 D CA 0.154 54.119 54.000 -0.058 0.000 2.796 208 D CB 0.079 40.801 40.800 -0.130 0.000 1.091 208 D HN 0.176 nan 8.370 nan 0.000 0.820 209 K N 0.000 120.448 120.400 0.080 0.000 2.780 209 K HA 0.000 4.321 4.320 0.001 0.000 0.191 209 K CA 0.000 56.328 56.287 0.069 0.000 0.838 209 K CB 0.000 32.544 32.500 0.073 0.000 1.064 209 K HN 0.000 nan 8.250 nan 0.000 0.543