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 2i5b_1_B DATA FIRST_RESID 2 DATA SEQUENCE SMHKALTIAG SDSSGGAGIQ ADLKTFQEKN VYGMTALTVI VAMDPNNSWN DATA SEQUENCE HQVFPIDTDT IRAQLATITD GIGVDAMKTG MLPTVDIIEL AAKTIKEKQL DATA SEQUENCE KNVVIDPVMX XXXXXXXXYP EHAQALREQL APLATVITPN LFEASQLSGM DATA SEQUENCE DELKTVDDMI EAAKKIHALG AQYVVITGGG KLKHEKAVDV LYDGETAEVL DATA SEQUENCE ESEMIDTPYT HGAGCTFSAA VTAELAKGAE VKEAIYAAKE FITAAIKESF DATA SEQUENCE PLNQYVGPTK HSALRLN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.502 174.600 -0.163 0.000 1.055 2 S CA 0.000 58.120 58.200 -0.133 0.000 1.107 2 S CB 0.000 63.152 63.200 -0.080 0.000 0.593 3 M N 2.793 122.274 119.600 -0.197 0.000 2.393 3 M HA 0.508 4.988 4.480 0.001 0.000 0.316 3 M C -0.532 175.615 176.300 -0.254 0.000 1.087 3 M CA -0.392 54.804 55.300 -0.174 0.000 0.937 3 M CB 1.580 34.148 32.600 -0.053 0.000 1.668 3 M HN 0.309 nan 8.290 nan 0.000 0.438 4 H N 1.942 120.990 119.070 -0.038 0.000 2.607 4 H HA 0.375 4.931 4.556 0.001 0.000 0.367 4 H C -0.724 174.575 175.328 -0.048 0.000 1.181 4 H CA 0.183 56.198 56.048 -0.055 0.000 1.402 4 H CB 0.839 30.561 29.762 -0.067 0.000 1.474 4 H HN 0.436 nan 8.280 nan 0.000 0.596 5 K N 0.645 121.077 120.400 0.055 0.000 2.371 5 K HA 0.712 5.032 4.320 0.001 0.000 0.251 5 K C -1.052 175.474 176.600 -0.123 0.000 0.934 5 K CA -0.864 55.431 56.287 0.013 0.000 0.798 5 K CB 2.731 35.261 32.500 0.049 0.000 1.204 5 K HN 0.636 nan 8.250 nan 0.000 0.427 6 A N 2.045 124.706 122.820 -0.265 0.000 2.414 6 A HA 0.669 4.989 4.320 0.001 0.000 0.306 6 A C -1.747 175.699 177.584 -0.229 0.000 1.054 6 A CA -0.738 51.047 52.037 -0.419 0.000 0.724 6 A CB 1.185 19.569 19.000 -1.027 0.000 1.267 6 A HN 0.597 nan 8.150 nan 0.000 0.418 7 L N 1.241 122.416 121.223 -0.080 0.000 2.317 7 L HA 0.849 5.190 4.340 0.001 0.000 0.281 7 L C -0.079 176.873 176.870 0.137 0.000 1.024 7 L CA 0.218 55.083 54.840 0.041 0.000 0.810 7 L CB 2.005 44.080 42.059 0.026 0.000 1.240 7 L HN 0.676 nan 8.230 nan 0.000 0.427 8 T N 5.947 120.608 114.554 0.179 0.000 2.840 8 T HA 0.565 4.915 4.350 0.001 0.000 0.287 8 T C -0.511 174.238 174.700 0.081 0.000 0.991 8 T CA -0.377 61.816 62.100 0.155 0.000 0.964 8 T CB 0.214 69.172 68.868 0.151 0.000 0.954 8 T HN 0.537 nan 8.240 nan 0.000 0.438 9 I N 5.144 125.751 120.570 0.062 0.000 2.310 9 I HA 0.628 4.799 4.170 0.001 0.000 0.287 9 I C 0.441 176.582 176.117 0.041 0.000 1.073 9 I CA -0.297 61.030 61.300 0.045 0.000 1.216 9 I CB 0.248 38.272 38.000 0.040 0.000 1.415 9 I HN 0.785 nan 8.210 nan 0.000 0.480 10 A N 4.431 127.271 122.820 0.033 0.000 2.524 10 A HA 0.901 5.222 4.320 0.001 0.000 0.303 10 A C -0.504 177.093 177.584 0.021 0.000 1.195 10 A CA -0.512 51.541 52.037 0.027 0.000 0.651 10 A CB 0.806 19.815 19.000 0.014 0.000 1.323 10 A HN 0.533 nan 8.150 nan 0.000 0.479 11 G N -0.453 108.357 108.800 0.017 0.000 2.461 11 G HA2 0.522 4.483 3.960 0.001 0.000 0.329 11 G HA3 0.522 4.483 3.960 0.001 0.000 0.329 11 G C -0.290 174.611 174.900 0.001 0.000 1.170 11 G CA 0.237 45.346 45.100 0.014 0.000 0.935 11 G HN 1.048 nan 8.290 nan 0.000 0.492 12 S N -0.385 115.315 115.700 0.001 0.000 2.489 12 S HA 0.308 4.778 4.470 0.001 0.000 0.277 12 S C -0.742 173.852 174.600 -0.011 0.000 1.230 12 S CA -0.560 57.635 58.200 -0.009 0.000 1.053 12 S CB 1.035 64.228 63.200 -0.013 0.000 0.955 12 S HN 0.550 nan 8.310 nan 0.000 0.488 13 D N 3.536 123.933 120.400 -0.004 0.000 2.412 13 D HA 0.358 4.998 4.640 0.001 0.000 0.224 13 D C 0.921 177.223 176.300 0.003 0.000 1.093 13 D CA -0.309 53.696 54.000 0.008 0.000 0.850 13 D CB 1.057 41.901 40.800 0.072 0.000 1.046 13 D HN 0.392 nan 8.370 nan 0.000 0.507 14 S N 1.834 117.510 115.700 -0.041 0.000 2.387 14 S HA -0.206 4.265 4.470 0.001 0.000 0.230 14 S C 1.872 176.477 174.600 0.007 0.000 1.035 14 S CA 1.615 59.789 58.200 -0.043 0.000 1.014 14 S CB -0.141 62.997 63.200 -0.104 0.000 0.836 14 S HN 0.705 nan 8.310 nan 0.000 0.466 15 S N 0.210 115.934 115.700 0.041 0.000 2.489 15 S HA 0.281 4.752 4.470 0.001 0.000 0.228 15 S C 1.533 176.214 174.600 0.136 0.000 0.995 15 S CA 0.848 59.129 58.200 0.134 0.000 0.934 15 S CB -0.163 63.170 63.200 0.222 0.000 0.771 15 S HN 0.857 nan 8.310 nan 0.000 0.522 16 G N -0.141 108.734 108.800 0.124 0.000 2.141 16 G HA2 -0.108 3.853 3.960 0.001 0.000 0.231 16 G HA3 -0.108 3.853 3.960 0.001 0.000 0.231 16 G C 0.638 175.623 174.900 0.142 0.000 0.984 16 G CA 0.021 45.184 45.100 0.105 0.000 0.660 16 G HN 1.093 nan 8.290 nan 0.000 0.525 17 G N -0.994 107.941 108.800 0.226 0.000 2.848 17 G HA2 0.738 4.698 3.960 0.001 0.000 0.213 17 G HA3 0.738 4.698 3.960 0.001 0.000 0.213 17 G C 0.657 175.639 174.900 0.135 0.000 1.101 17 G CA 1.725 46.984 45.100 0.265 0.000 0.778 17 G HN 1.543 nan 8.290 nan 0.000 0.536 18 A N -0.627 122.226 122.820 0.055 0.000 2.793 18 A HA 0.863 5.183 4.320 0.001 0.000 0.236 18 A C 1.327 178.897 177.584 -0.024 0.000 1.242 18 A CA 0.401 52.395 52.037 -0.072 0.000 0.885 18 A CB -0.124 18.747 19.000 -0.215 0.000 1.436 18 A HN 1.616 nan 8.150 nan 0.000 0.483 19 G N -0.608 108.171 108.800 -0.034 0.000 2.568 19 G HA2 -0.205 3.756 3.960 0.001 0.000 0.334 19 G HA3 -0.205 3.756 3.960 0.001 0.000 0.334 19 G C 0.855 175.714 174.900 -0.069 0.000 1.348 19 G CA 0.779 45.858 45.100 -0.034 0.000 0.949 19 G HN 1.180 nan 8.290 nan 0.000 0.532 20 I N 0.464 121.000 120.570 -0.057 0.000 2.182 20 I HA -0.275 3.896 4.170 0.001 0.000 0.248 20 I C 2.919 178.967 176.117 -0.115 0.000 1.073 20 I CA 2.822 64.075 61.300 -0.078 0.000 1.335 20 I CB -0.689 37.286 38.000 -0.042 0.000 1.031 20 I HN 0.607 nan 8.210 nan 0.000 0.420 21 Q N -0.273 119.476 119.800 -0.086 0.000 2.016 21 Q HA -0.037 4.303 4.340 0.001 0.000 0.200 21 Q C 2.402 178.289 176.000 -0.190 0.000 0.978 21 Q CA 1.947 57.690 55.803 -0.100 0.000 0.833 21 Q CB -0.801 27.914 28.738 -0.039 0.000 0.895 21 Q HN 0.566 nan 8.270 nan 0.000 0.427 22 A N 1.284 124.003 122.820 -0.169 0.000 1.892 22 A HA -0.289 4.031 4.320 0.001 0.000 0.218 22 A C 1.716 179.088 177.584 -0.353 0.000 1.188 22 A CA 2.099 53.997 52.037 -0.232 0.000 0.631 22 A CB -0.875 18.110 19.000 -0.025 0.000 0.822 22 A HN 0.319 nan 8.150 nan 0.000 0.447 23 D N -0.050 120.126 120.400 -0.374 0.000 2.084 23 D HA -0.122 4.518 4.640 0.001 0.000 0.194 23 D C 2.003 177.767 176.300 -0.893 0.000 0.990 23 D CA 1.270 54.840 54.000 -0.716 0.000 0.826 23 D CB -0.495 39.961 40.800 -0.574 0.000 0.971 23 D HN 0.451 nan 8.370 nan 0.000 0.453 24 L N 0.571 121.523 121.223 -0.453 0.000 2.046 24 L HA -0.165 4.175 4.340 0.001 0.000 0.208 24 L C 2.400 179.161 176.870 -0.181 0.000 1.077 24 L CA 1.180 55.885 54.840 -0.226 0.000 0.747 24 L CB -0.259 41.731 42.059 -0.116 0.000 0.896 24 L HN -0.003 nan 8.230 nan 0.000 0.432 25 K N -0.607 119.639 120.400 -0.257 0.000 2.032 25 K HA -0.146 4.175 4.320 0.001 0.000 0.209 25 K C 2.072 178.589 176.600 -0.138 0.000 1.048 25 K CA 1.924 58.071 56.287 -0.233 0.000 0.927 25 K CB -0.361 31.851 32.500 -0.481 0.000 0.712 25 K HN 0.299 nan 8.250 nan 0.000 0.441 26 T N 1.146 115.565 114.554 -0.226 0.000 2.701 26 T HA -0.087 4.264 4.350 0.001 0.000 0.263 26 T C 1.686 176.362 174.700 -0.040 0.000 1.040 26 T CA 1.226 63.261 62.100 -0.108 0.000 1.147 26 T CB -0.462 68.285 68.868 -0.202 0.000 0.865 26 T HN 0.165 nan 8.240 nan 0.000 0.426 27 F N 1.266 121.145 119.950 -0.118 0.000 2.063 27 F HA -0.257 4.270 4.527 0.001 0.000 0.298 27 F C 3.012 178.776 175.800 -0.060 0.000 1.109 27 F CA 1.016 58.957 58.000 -0.099 0.000 1.212 27 F CB -0.357 38.590 39.000 -0.089 0.000 0.973 27 F HN 0.135 nan 8.300 nan 0.000 0.480 28 Q N 0.878 120.772 119.800 0.156 0.000 2.050 28 Q HA -0.201 4.140 4.340 0.001 0.000 0.202 28 Q C 1.906 177.969 176.000 0.105 0.000 0.980 28 Q CA 1.592 57.456 55.803 0.101 0.000 0.840 28 Q CB -0.371 28.403 28.738 0.060 0.000 0.898 28 Q HN 0.206 nan 8.270 nan 0.000 0.424 29 E N 0.420 120.697 120.200 0.128 0.000 2.130 29 E HA -0.182 4.169 4.350 0.001 0.000 0.196 29 E C 0.865 177.549 176.600 0.140 0.000 0.998 29 E CA 1.261 57.771 56.400 0.183 0.000 0.806 29 E CB -0.052 29.864 29.700 0.359 0.000 0.738 29 E HN 0.391 nan 8.360 nan 0.000 0.459 30 K N 0.754 121.197 120.400 0.071 0.000 2.493 30 K HA 0.057 4.377 4.320 0.001 0.000 0.207 30 K C 0.122 176.753 176.600 0.052 0.000 1.033 30 K CA -0.219 56.089 56.287 0.035 0.000 1.161 30 K CB 0.082 32.549 32.500 -0.056 0.000 0.873 30 K HN -0.071 nan 8.250 nan 0.000 0.491 31 N N 1.031 119.777 118.700 0.075 0.000 2.721 31 N HA -0.167 4.573 4.740 0.001 0.000 0.249 31 N C -1.422 174.136 175.510 0.079 0.000 1.072 31 N CA 0.466 53.563 53.050 0.079 0.000 0.710 31 N CB -1.064 37.468 38.487 0.075 0.000 0.993 31 N HN -0.028 nan 8.380 nan 0.000 0.547 32 V N 2.117 122.069 119.914 0.064 0.000 2.384 32 V HA 0.222 4.343 4.120 0.001 0.000 0.287 32 V C 0.144 176.260 176.094 0.037 0.000 1.020 32 V CA -0.917 61.396 62.300 0.021 0.000 0.850 32 V CB 1.106 32.855 31.823 -0.123 0.000 0.987 32 V HN 0.248 nan 8.190 nan 0.000 0.436 33 Y N 4.228 124.494 120.300 -0.056 0.000 2.713 33 Y HA 0.437 4.988 4.550 0.001 0.000 0.341 33 Y C 0.883 176.743 175.900 -0.067 0.000 1.167 33 Y CA 0.345 58.423 58.100 -0.036 0.000 1.503 33 Y CB 0.406 38.843 38.460 -0.039 0.000 1.199 33 Y HN 0.710 nan 8.280 nan 0.000 0.525 34 G N 6.748 115.370 108.800 -0.296 0.000 2.389 34 G HA2 0.576 4.537 3.960 0.001 0.000 0.317 34 G HA3 0.576 4.537 3.960 0.001 0.000 0.317 34 G C -1.185 173.606 174.900 -0.182 0.000 1.137 34 G CA -0.956 44.091 45.100 -0.087 0.000 0.870 34 G HN 0.644 nan 8.290 nan 0.000 0.496 35 M N 0.979 120.575 119.600 -0.006 0.000 2.446 35 M HA 0.405 4.886 4.480 0.001 0.000 0.294 35 M C -0.414 175.923 176.300 0.062 0.000 1.158 35 M CA -0.707 54.597 55.300 0.006 0.000 0.899 35 M CB 3.112 35.740 32.600 0.046 0.000 1.687 35 M HN 0.609 nan 8.290 nan 0.000 0.455 36 T N -0.336 114.239 114.554 0.036 0.000 2.824 36 T HA 0.862 5.213 4.350 0.001 0.000 0.282 36 T C -0.686 174.032 174.700 0.031 0.000 0.993 36 T CA -0.875 61.248 62.100 0.039 0.000 0.967 36 T CB 1.719 70.596 68.868 0.015 0.000 0.960 36 T HN 0.727 nan 8.240 nan 0.000 0.441 37 A N 4.373 127.214 122.820 0.035 0.000 2.277 37 A HA 0.659 4.980 4.320 0.001 0.000 0.318 37 A C -0.020 177.579 177.584 0.024 0.000 1.339 37 A CA -0.862 51.191 52.037 0.028 0.000 0.875 37 A CB 0.002 19.020 19.000 0.030 0.000 1.158 37 A HN 0.923 nan 8.150 nan 0.000 0.514 38 L N 2.781 124.015 121.223 0.018 0.000 2.360 38 L HA 0.294 4.635 4.340 0.001 0.000 0.276 38 L C 1.646 178.528 176.870 0.021 0.000 1.121 38 L CA 0.107 54.956 54.840 0.016 0.000 0.845 38 L CB 1.148 43.212 42.059 0.008 0.000 1.143 38 L HN 0.923 nan 8.230 nan 0.000 0.452 39 T N -0.918 113.651 114.554 0.026 0.000 3.000 39 T HA 0.283 4.633 4.350 0.001 0.000 0.248 39 T C 0.323 175.044 174.700 0.035 0.000 1.034 39 T CA 0.115 62.234 62.100 0.032 0.000 1.060 39 T CB 0.365 69.255 68.868 0.038 0.000 0.983 39 T HN 0.330 nan 8.240 nan 0.000 0.482 40 V N -0.753 119.182 119.914 0.034 0.000 3.120 40 V HA 0.616 4.737 4.120 0.001 0.000 0.303 40 V C -1.334 174.788 176.094 0.047 0.000 1.238 40 V CA -1.604 60.723 62.300 0.045 0.000 1.008 40 V CB 2.010 33.855 31.823 0.037 0.000 1.064 40 V HN 0.256 nan 8.190 nan 0.000 0.434 41 I N 2.118 122.738 120.570 0.083 0.000 2.339 41 I HA 0.590 4.761 4.170 0.001 0.000 0.290 41 I C -0.637 175.571 176.117 0.151 0.000 0.994 41 I CA -0.824 60.525 61.300 0.081 0.000 1.191 41 I CB 1.849 39.872 38.000 0.038 0.000 1.343 41 I HN 0.421 nan 8.210 nan 0.000 0.458 42 V N 5.836 125.781 119.914 0.052 0.000 2.459 42 V HA 0.777 4.897 4.120 0.001 0.000 0.295 42 V C 0.170 176.229 176.094 -0.058 0.000 1.029 42 V CA -0.412 61.882 62.300 -0.010 0.000 0.874 42 V CB 1.553 33.306 31.823 -0.117 0.000 0.985 42 V HN 0.844 nan 8.190 nan 0.000 0.438 43 A N 5.288 128.077 122.820 -0.051 0.000 2.423 43 A HA 1.019 5.340 4.320 0.001 0.000 0.304 43 A C -1.017 176.353 177.584 -0.358 0.000 1.104 43 A CA -0.801 51.138 52.037 -0.164 0.000 0.757 43 A CB 1.696 20.684 19.000 -0.019 0.000 1.313 43 A HN 0.709 nan 8.150 nan 0.000 0.423 44 M N 1.634 120.868 119.600 -0.610 0.000 2.181 44 M HA 0.308 4.789 4.480 0.001 0.000 0.323 44 M C -0.667 175.180 176.300 -0.756 0.000 1.004 44 M CA -0.468 54.290 55.300 -0.903 0.000 0.941 44 M CB 1.459 32.877 32.600 -1.970 0.000 1.579 44 M HN 0.617 nan 8.290 nan 0.000 0.427 45 D N 5.569 125.732 120.400 -0.395 0.000 2.346 45 D HA 0.131 4.772 4.640 0.001 0.000 0.260 45 D C -1.467 174.780 176.300 -0.087 0.000 1.252 45 D CA -1.560 52.325 54.000 -0.190 0.000 0.895 45 D CB 1.203 41.946 40.800 -0.094 0.000 1.097 45 D HN 0.325 nan 8.370 nan 0.000 0.489 46 P HA -0.104 nan 4.420 nan 0.000 0.220 46 P C -0.082 177.338 177.300 0.200 0.000 1.148 46 P CA 0.727 63.974 63.100 0.246 0.000 0.803 46 P CB 0.090 31.924 31.700 0.224 0.000 0.782 47 N N 0.135 118.900 118.700 0.108 0.000 3.112 47 N HA 0.144 4.884 4.740 0.001 0.000 0.270 47 N C -0.222 175.325 175.510 0.062 0.000 1.385 47 N CA -0.372 52.735 53.050 0.095 0.000 0.986 47 N CB 0.086 38.616 38.487 0.073 0.000 1.261 47 N HN -0.067 nan 8.380 nan 0.000 0.495 48 N N 0.879 119.617 118.700 0.064 0.000 3.503 48 N HA -0.100 4.640 4.740 0.001 0.000 0.145 48 N C -0.964 174.554 175.510 0.014 0.000 1.029 48 N CA 0.100 53.169 53.050 0.032 0.000 2.824 48 N CB -0.257 38.231 38.487 0.001 0.000 1.282 48 N HN 0.292 nan 8.380 nan 0.000 0.780 49 S N 0.104 115.833 115.700 0.048 0.000 3.614 49 S HA -0.199 4.272 4.470 0.001 0.000 0.360 49 S C 0.277 174.673 174.600 -0.340 0.000 1.023 49 S CA 0.951 59.136 58.200 -0.025 0.000 1.114 49 S CB -2.170 61.105 63.200 0.125 0.000 0.907 49 S HN 0.700 nan 8.310 nan 0.000 0.470 50 W N -0.591 120.300 121.300 -0.682 0.000 4.034 50 W HA -0.265 4.395 4.660 -0.001 0.000 0.345 50 W C -0.005 176.391 176.519 -0.205 0.000 1.308 50 W CA 0.487 57.486 57.345 -0.576 0.000 0.740 50 W CB -1.392 27.479 29.460 -0.983 0.000 2.404 50 W HN 0.668 nan 8.180 nan 0.000 1.353 51 N N 1.884 120.517 118.700 -0.112 0.000 2.452 51 N HA 0.019 4.759 4.740 0.001 0.000 0.266 51 N C 0.132 175.611 175.510 -0.052 0.000 1.209 51 N CA 0.650 53.662 53.050 -0.064 0.000 0.929 51 N CB 0.299 38.752 38.487 -0.057 0.000 1.063 51 N HN 0.030 nan 8.380 nan 0.000 0.472 52 H N 2.279 121.235 119.070 -0.190 0.000 3.145 52 H HA 0.018 4.575 4.556 0.001 0.000 0.288 52 H C -0.165 175.054 175.328 -0.181 0.000 0.969 52 H CA 0.569 56.505 56.048 -0.186 0.000 1.444 52 H CB 0.017 29.706 29.762 -0.122 0.000 1.500 52 H HN 0.483 nan 8.280 nan 0.000 0.552 53 Q N 2.290 122.015 119.800 -0.125 0.000 2.314 53 Q HA 0.428 4.768 4.340 0.001 0.000 0.259 53 Q C -0.496 175.303 176.000 -0.335 0.000 0.951 53 Q CA -1.006 54.656 55.803 -0.235 0.000 0.909 53 Q CB 2.232 30.882 28.738 -0.147 0.000 1.236 53 Q HN 0.514 nan 8.270 nan 0.000 0.444 54 V N 0.336 119.971 119.914 -0.465 0.000 2.417 54 V HA 0.632 4.753 4.120 0.001 0.000 0.291 54 V C -1.226 174.572 176.094 -0.493 0.000 1.024 54 V CA -0.629 61.479 62.300 -0.321 0.000 0.861 54 V CB 0.513 32.254 31.823 -0.137 0.000 0.985 54 V HN 0.606 nan 8.190 nan 0.000 0.436 55 F N 7.217 127.139 119.950 -0.046 0.000 2.325 55 F HA 0.611 5.140 4.527 0.002 0.000 0.369 55 F C -2.086 173.698 175.800 -0.027 0.000 1.095 55 F CA -2.321 55.657 58.000 -0.037 0.000 1.082 55 F CB 1.787 40.762 39.000 -0.042 0.000 1.289 55 F HN 0.416 nan 8.300 nan 0.000 0.462 56 P HA 0.270 nan 4.420 nan 0.000 0.278 56 P C -0.336 177.004 177.300 0.067 0.000 1.238 56 P CA -0.187 62.947 63.100 0.057 0.000 0.794 56 P CB 1.692 33.404 31.700 0.021 0.000 0.955 57 I N 2.094 122.694 120.570 0.050 0.000 2.353 57 I HA 0.120 4.291 4.170 0.001 0.000 0.293 57 I C 0.723 176.859 176.117 0.030 0.000 0.992 57 I CA -0.517 60.806 61.300 0.039 0.000 1.268 57 I CB 0.336 38.355 38.000 0.031 0.000 1.387 57 I HN 0.188 nan 8.210 nan 0.000 0.478 58 D N 5.458 125.874 120.400 0.026 0.000 2.772 58 D HA -0.093 4.548 4.640 0.001 0.000 0.227 58 D C 1.394 177.706 176.300 0.020 0.000 1.114 58 D CA 0.516 54.529 54.000 0.021 0.000 0.832 58 D CB 0.749 41.560 40.800 0.018 0.000 1.154 58 D HN 0.649 nan 8.370 nan 0.000 0.514 59 T N 2.017 116.583 114.554 0.020 0.000 2.684 59 T HA -0.258 4.092 4.350 0.001 0.000 0.267 59 T C 1.240 175.950 174.700 0.016 0.000 1.032 59 T CA 1.341 63.452 62.100 0.019 0.000 1.155 59 T CB -0.041 68.838 68.868 0.018 0.000 0.857 59 T HN 0.393 nan 8.240 nan 0.000 0.457 60 D N 0.775 121.184 120.400 0.014 0.000 2.117 60 D HA -0.060 4.580 4.640 0.001 0.000 0.197 60 D C 2.428 178.735 176.300 0.012 0.000 0.987 60 D CA 1.375 55.382 54.000 0.012 0.000 0.829 60 D CB -0.658 40.149 40.800 0.010 0.000 0.961 60 D HN 0.406 nan 8.370 nan 0.000 0.460 61 T N 0.847 115.408 114.554 0.013 0.000 2.788 61 T HA -0.067 4.283 4.350 0.001 0.000 0.268 61 T C 2.196 176.904 174.700 0.014 0.000 1.044 61 T CA 0.597 62.705 62.100 0.012 0.000 1.139 61 T CB -0.108 68.767 68.868 0.012 0.000 0.867 61 T HN 0.202 nan 8.240 nan 0.000 0.454 62 I N 0.625 121.205 120.570 0.017 0.000 2.252 62 I HA -0.127 4.044 4.170 0.001 0.000 0.245 62 I C 2.840 178.967 176.117 0.017 0.000 1.102 62 I CA 1.143 62.454 61.300 0.019 0.000 1.385 62 I CB -0.438 37.576 38.000 0.022 0.000 1.064 62 I HN 0.113 nan 8.210 nan 0.000 0.414 63 R N 1.343 121.852 120.500 0.016 0.000 2.080 63 R HA -0.207 4.134 4.340 0.001 0.000 0.236 63 R C 2.466 178.774 176.300 0.013 0.000 1.137 63 R CA 1.850 57.958 56.100 0.014 0.000 0.943 63 R CB -0.322 29.985 30.300 0.012 0.000 0.846 63 R HN 0.368 nan 8.270 nan 0.000 0.431 64 A N 0.661 123.488 122.820 0.012 0.000 1.892 64 A HA -0.269 4.051 4.320 0.001 0.000 0.218 64 A C 2.085 179.677 177.584 0.013 0.000 1.188 64 A CA 1.800 53.844 52.037 0.011 0.000 0.631 64 A CB -0.600 18.406 19.000 0.010 0.000 0.822 64 A HN 0.525 nan 8.150 nan 0.000 0.447 65 Q N -0.587 119.222 119.800 0.015 0.000 2.084 65 Q HA -0.070 4.271 4.340 0.001 0.000 0.202 65 Q C 2.128 178.140 176.000 0.020 0.000 0.978 65 Q CA 1.438 57.251 55.803 0.017 0.000 0.844 65 Q CB -0.318 28.431 28.738 0.018 0.000 0.898 65 Q HN 0.680 nan 8.270 nan 0.000 0.426 66 L N 0.178 121.413 121.223 0.019 0.000 2.017 66 L HA -0.233 4.107 4.340 0.001 0.000 0.208 66 L C 2.519 179.399 176.870 0.016 0.000 1.073 66 L CA 0.948 55.800 54.840 0.019 0.000 0.745 66 L CB -0.733 41.337 42.059 0.017 0.000 0.894 66 L HN 0.253 nan 8.230 nan 0.000 0.432 67 A N -0.050 122.778 122.820 0.013 0.000 1.870 67 A HA -0.381 3.940 4.320 0.001 0.000 0.219 67 A C 2.443 180.034 177.584 0.012 0.000 1.224 67 A CA 3.206 55.250 52.037 0.011 0.000 0.650 67 A CB -1.419 17.587 19.000 0.010 0.000 0.836 67 A HN 0.492 nan 8.150 nan 0.000 0.454 68 T N -1.126 113.437 114.554 0.015 0.000 2.720 68 T HA -0.136 4.215 4.350 0.001 0.000 0.268 68 T C 1.790 176.504 174.700 0.022 0.000 1.037 68 T CA 1.815 63.926 62.100 0.018 0.000 1.144 68 T CB -0.560 68.320 68.868 0.020 0.000 0.864 68 T HN 0.361 nan 8.240 nan 0.000 0.444 69 I N 1.692 122.278 120.570 0.026 0.000 2.252 69 I HA -0.089 4.081 4.170 0.001 0.000 0.245 69 I C 2.999 179.130 176.117 0.023 0.000 1.102 69 I CA 1.761 63.081 61.300 0.032 0.000 1.385 69 I CB -0.410 37.612 38.000 0.036 0.000 1.064 69 I HN 0.539 nan 8.210 nan 0.000 0.414 70 T N -3.109 111.455 114.554 0.016 0.000 2.925 70 T HA -0.004 4.346 4.350 0.001 0.000 0.245 70 T C 1.569 176.272 174.700 0.005 0.000 1.025 70 T CA 0.631 62.736 62.100 0.009 0.000 1.149 70 T CB -0.315 68.558 68.868 0.008 0.000 0.866 70 T HN 0.055 nan 8.240 nan 0.000 0.437 71 D N 1.706 122.109 120.400 0.005 0.000 2.149 71 D HA 0.111 4.752 4.640 0.001 0.000 0.201 71 D C 2.281 178.581 176.300 0.000 0.000 0.972 71 D CA 1.416 55.418 54.000 0.002 0.000 0.835 71 D CB -0.684 40.118 40.800 0.003 0.000 0.966 71 D HN 0.586 nan 8.370 nan 0.000 0.476 72 G N -0.764 108.038 108.800 0.003 0.000 2.662 72 G HA2 0.246 4.206 3.960 0.001 0.000 0.212 72 G HA3 0.246 4.206 3.960 0.001 0.000 0.212 72 G C 0.730 175.628 174.900 -0.003 0.000 1.141 72 G CA 0.031 45.131 45.100 0.001 0.000 0.797 72 G HN 0.169 nan 8.290 nan 0.000 0.531 73 I N -0.858 119.712 120.570 0.001 0.000 3.145 73 I HA 0.627 4.798 4.170 0.001 0.000 0.313 73 I C 0.353 176.467 176.117 -0.005 0.000 1.122 73 I CA -1.229 60.068 61.300 -0.005 0.000 0.987 73 I CB 2.401 40.408 38.000 0.013 0.000 1.236 73 I HN 0.015 nan 8.210 nan 0.000 0.453 74 G N 0.978 109.770 108.800 -0.013 0.000 2.537 74 G HA2 0.716 4.676 3.960 0.001 0.000 0.323 74 G HA3 0.716 4.676 3.960 0.001 0.000 0.323 74 G C -1.047 173.849 174.900 -0.007 0.000 1.207 74 G CA -0.594 44.500 45.100 -0.010 0.000 0.976 74 G HN 0.548 nan 8.290 nan 0.000 0.487 75 V N -1.691 118.217 119.914 -0.010 0.000 2.680 75 V HA 0.508 4.629 4.120 0.001 0.000 0.309 75 V C -0.093 175.985 176.094 -0.028 0.000 1.052 75 V CA -0.848 61.441 62.300 -0.020 0.000 0.908 75 V CB 2.194 34.001 31.823 -0.027 0.000 1.001 75 V HN 0.580 nan 8.190 nan 0.000 0.431 76 D N 2.017 122.396 120.400 -0.036 0.000 2.249 76 D HA 0.357 4.998 4.640 0.001 0.000 0.205 76 D C 0.729 176.986 176.300 -0.071 0.000 0.962 76 D CA 1.806 55.783 54.000 -0.038 0.000 0.860 76 D CB 1.074 41.867 40.800 -0.012 0.000 0.955 76 D HN 0.931 nan 8.370 nan 0.000 0.505 77 A N -0.267 122.495 122.820 -0.096 0.000 2.533 77 A HA 0.745 5.066 4.320 0.001 0.000 0.293 77 A C -1.345 176.186 177.584 -0.088 0.000 1.228 77 A CA -0.498 51.480 52.037 -0.098 0.000 0.689 77 A CB 2.614 21.536 19.000 -0.129 0.000 1.303 77 A HN -0.005 nan 8.150 nan 0.000 0.444 78 M N 0.474 120.042 119.600 -0.053 0.000 2.569 78 M HA 0.427 4.908 4.480 0.001 0.000 0.287 78 M C -2.309 174.009 176.300 0.030 0.000 1.130 78 M CA -0.241 55.055 55.300 -0.007 0.000 0.885 78 M CB 1.850 34.447 32.600 -0.005 0.000 1.759 78 M HN 1.047 nan 8.290 nan 0.000 0.515 79 K N 1.134 121.579 120.400 0.075 0.000 2.482 79 K HA 0.865 5.185 4.320 0.001 0.000 0.257 79 K C -1.120 175.517 176.600 0.062 0.000 0.969 79 K CA -0.609 55.721 56.287 0.071 0.000 0.842 79 K CB 2.140 34.699 32.500 0.098 0.000 1.359 79 K HN 0.694 nan 8.250 nan 0.000 0.441 80 T N -0.906 113.677 114.554 0.048 0.000 2.797 80 T HA 0.633 4.983 4.350 0.001 0.000 0.279 80 T C 0.331 175.060 174.700 0.049 0.000 0.991 80 T CA -0.494 61.633 62.100 0.046 0.000 0.979 80 T CB 1.586 70.477 68.868 0.038 0.000 0.943 80 T HN 0.737 nan 8.240 nan 0.000 0.444 81 G N 1.900 110.728 108.800 0.047 0.000 3.271 81 G HA2 0.451 4.411 3.960 0.001 0.000 0.174 81 G HA3 0.451 4.411 3.960 0.001 0.000 0.174 81 G C -0.081 174.860 174.900 0.068 0.000 1.385 81 G CA -1.070 44.060 45.100 0.050 0.000 0.979 81 G HN 0.868 nan 8.290 nan 0.000 0.610 82 M N 1.654 121.293 119.600 0.065 0.000 2.513 82 M HA 0.251 4.731 4.480 0.001 0.000 0.341 82 M C -1.111 175.241 176.300 0.086 0.000 1.689 82 M CA 0.350 55.699 55.300 0.082 0.000 1.202 82 M CB -0.471 32.165 32.600 0.060 0.000 1.996 82 M HN 0.105 nan 8.290 nan 0.000 0.458 83 L N 9.378 130.679 121.223 0.131 0.000 2.335 83 L HA 0.353 4.693 4.340 0.001 0.000 0.268 83 L C -1.578 175.402 176.870 0.183 0.000 1.037 83 L CA -1.550 53.370 54.840 0.133 0.000 0.895 83 L CB 0.728 42.857 42.059 0.117 0.000 1.266 83 L HN 0.544 nan 8.230 nan 0.000 0.439 84 P HA -0.007 nan 4.420 nan 0.000 0.237 84 P C 0.458 177.766 177.300 0.015 0.000 1.178 84 P CA 0.634 63.740 63.100 0.011 0.000 0.766 84 P CB 0.535 32.232 31.700 -0.005 0.000 0.876 85 T N -0.978 113.642 114.554 0.109 0.000 2.909 85 T HA 0.209 4.560 4.350 0.001 0.000 0.299 85 T C 0.761 175.546 174.700 0.142 0.000 1.073 85 T CA -0.481 61.678 62.100 0.099 0.000 0.999 85 T CB 2.408 71.306 68.868 0.052 0.000 1.098 85 T HN -0.361 nan 8.240 nan 0.000 0.477 86 V N 2.375 122.360 119.914 0.118 0.000 2.343 86 V HA -0.117 4.003 4.120 0.001 0.000 0.247 86 V C 1.829 177.954 176.094 0.051 0.000 1.051 86 V CA 2.280 64.630 62.300 0.084 0.000 1.036 86 V CB -0.329 31.530 31.823 0.061 0.000 0.654 86 V HN 0.886 nan 8.190 nan 0.000 0.451 87 D N 0.044 120.471 120.400 0.044 0.000 2.149 87 D HA -0.173 4.467 4.640 0.001 0.000 0.198 87 D C 1.989 178.309 176.300 0.033 0.000 0.990 87 D CA 2.061 56.080 54.000 0.031 0.000 0.839 87 D CB -0.199 40.617 40.800 0.027 0.000 0.948 87 D HN 0.537 nan 8.370 nan 0.000 0.460 88 I N 0.671 121.268 120.570 0.045 0.000 2.286 88 I HA -0.164 4.007 4.170 0.001 0.000 0.245 88 I C 2.408 178.549 176.117 0.040 0.000 1.104 88 I CA 0.472 61.799 61.300 0.044 0.000 1.397 88 I CB -0.088 37.944 38.000 0.054 0.000 1.072 88 I HN -0.070 nan 8.210 nan 0.000 0.417 89 I N 0.700 121.296 120.570 0.043 0.000 2.264 89 I HA -0.293 3.878 4.170 0.001 0.000 0.248 89 I C 2.381 178.501 176.117 0.005 0.000 1.111 89 I CA 1.611 62.919 61.300 0.013 0.000 1.382 89 I CB -0.528 37.458 38.000 -0.023 0.000 1.060 89 I HN 0.300 nan 8.210 nan 0.000 0.418 90 E N 0.636 120.842 120.200 0.010 0.000 2.072 90 E HA -0.233 4.118 4.350 0.001 0.000 0.191 90 E C 2.145 178.750 176.600 0.008 0.000 0.985 90 E CA 1.011 57.415 56.400 0.006 0.000 0.801 90 E CB -0.126 29.579 29.700 0.008 0.000 0.750 90 E HN 0.284 nan 8.360 nan 0.000 0.452 91 L N 1.126 122.358 121.223 0.014 0.000 2.017 91 L HA -0.151 4.190 4.340 0.001 0.000 0.208 91 L C 2.208 179.086 176.870 0.013 0.000 1.073 91 L CA 2.125 56.973 54.840 0.014 0.000 0.745 91 L CB -0.684 41.386 42.059 0.018 0.000 0.894 91 L HN 0.032 nan 8.230 nan 0.000 0.432 92 A N -0.468 122.361 122.820 0.015 0.000 1.883 92 A HA -0.127 4.194 4.320 0.001 0.000 0.217 92 A C 2.452 180.041 177.584 0.009 0.000 1.186 92 A CA 2.072 54.117 52.037 0.015 0.000 0.624 92 A CB -1.252 17.759 19.000 0.019 0.000 0.822 92 A HN 0.605 nan 8.150 nan 0.000 0.444 93 A N -0.396 122.426 122.820 0.004 0.000 1.873 93 A HA -0.148 4.172 4.320 0.001 0.000 0.215 93 A C 2.180 179.764 177.584 -0.000 0.000 1.186 93 A CA 1.921 53.957 52.037 -0.001 0.000 0.616 93 A CB -0.455 18.541 19.000 -0.006 0.000 0.823 93 A HN 0.412 nan 8.150 nan 0.000 0.442 94 K N -0.332 120.069 120.400 0.002 0.000 2.103 94 K HA -0.144 4.177 4.320 0.001 0.000 0.207 94 K C 1.915 178.517 176.600 0.003 0.000 1.048 94 K CA 2.052 58.340 56.287 0.002 0.000 0.930 94 K CB -0.598 31.904 32.500 0.003 0.000 0.716 94 K HN 0.471 nan 8.250 nan 0.000 0.444 95 T N 1.749 116.307 114.554 0.005 0.000 2.737 95 T HA -0.080 4.271 4.350 0.001 0.000 0.265 95 T C 2.050 176.752 174.700 0.004 0.000 1.038 95 T CA 1.460 63.563 62.100 0.006 0.000 1.144 95 T CB -0.140 68.734 68.868 0.010 0.000 0.866 95 T HN 0.185 nan 8.240 nan 0.000 0.434 96 I N 0.628 121.200 120.570 0.003 0.000 2.163 96 I HA -0.206 3.965 4.170 0.001 0.000 0.243 96 I C 2.560 178.677 176.117 -0.001 0.000 1.085 96 I CA 1.459 62.760 61.300 0.001 0.000 1.347 96 I CB -0.251 37.750 38.000 0.001 0.000 1.044 96 I HN 0.180 nan 8.210 nan 0.000 0.408 97 K N 0.662 121.060 120.400 -0.002 0.000 1.963 97 K HA -0.183 4.138 4.320 0.001 0.000 0.216 97 K C 2.059 178.657 176.600 -0.003 0.000 1.045 97 K CA 1.691 57.977 56.287 -0.003 0.000 0.954 97 K CB -0.279 32.219 32.500 -0.004 0.000 0.732 97 K HN 0.258 nan 8.250 nan 0.000 0.442 98 E N 0.672 120.871 120.200 -0.001 0.000 2.114 98 E HA -0.212 4.139 4.350 0.001 0.000 0.199 98 E C 1.651 178.251 176.600 -0.001 0.000 1.008 98 E CA 1.180 57.579 56.400 -0.001 0.000 0.810 98 E CB 0.077 29.777 29.700 0.000 0.000 0.739 98 E HN 0.116 nan 8.360 nan 0.000 0.456 99 K N 0.216 120.615 120.400 -0.001 0.000 2.444 99 K HA 0.044 4.365 4.320 0.001 0.000 0.193 99 K C 0.106 176.704 176.600 -0.003 0.000 1.024 99 K CA 0.141 56.428 56.287 -0.001 0.000 1.077 99 K CB 0.372 32.873 32.500 0.000 0.000 0.833 99 K HN 0.170 nan 8.250 nan 0.000 0.517 100 Q N 0.910 120.708 119.800 -0.003 0.000 2.451 100 Q HA -0.183 4.157 4.340 0.001 0.000 0.305 100 Q C -0.739 175.257 176.000 -0.006 0.000 1.345 100 Q CA 0.312 56.112 55.803 -0.005 0.000 0.854 100 Q CB -1.827 26.908 28.738 -0.005 0.000 1.162 100 Q HN 0.334 nan 8.270 nan 0.000 0.440 101 L N 0.892 122.112 121.223 -0.006 0.000 2.455 101 L HA 0.099 4.440 4.340 0.001 0.000 0.272 101 L C 0.936 177.800 176.870 -0.011 0.000 1.174 101 L CA 0.386 55.222 54.840 -0.008 0.000 0.869 101 L CB 0.180 42.236 42.059 -0.005 0.000 1.130 101 L HN -0.066 nan 8.230 nan 0.000 0.474 102 K N 2.146 122.536 120.400 -0.017 0.000 2.087 102 K HA 0.219 4.540 4.320 0.001 0.000 0.255 102 K C 0.038 176.620 176.600 -0.031 0.000 0.988 102 K CA -0.767 55.507 56.287 -0.022 0.000 0.915 102 K CB 0.586 33.071 32.500 -0.025 0.000 1.043 102 K HN 0.509 nan 8.250 nan 0.000 0.457 103 N N -0.670 118.008 118.700 -0.036 0.000 2.642 103 N HA -0.174 4.567 4.740 0.001 0.000 0.269 103 N C -0.996 174.490 175.510 -0.041 0.000 1.073 103 N CA 0.039 53.058 53.050 -0.052 0.000 0.748 103 N CB -1.001 37.437 38.487 -0.080 0.000 0.894 103 N HN 0.163 nan 8.380 nan 0.000 0.548 104 V N 1.349 121.250 119.914 -0.021 0.000 2.372 104 V HA 0.206 4.327 4.120 0.001 0.000 0.261 104 V C 0.585 176.677 176.094 -0.003 0.000 1.055 104 V CA -0.478 61.818 62.300 -0.008 0.000 0.930 104 V CB 1.323 33.146 31.823 0.001 0.000 1.031 104 V HN 0.135 nan 8.190 nan 0.000 0.479 105 V N 7.441 127.354 119.914 -0.003 0.000 2.318 105 V HA 0.405 4.526 4.120 0.001 0.000 0.271 105 V C 0.033 176.140 176.094 0.022 0.000 1.030 105 V CA -0.256 62.044 62.300 0.000 0.000 0.844 105 V CB 1.228 33.037 31.823 -0.023 0.000 1.015 105 V HN 0.674 nan 8.190 nan 0.000 0.460 106 I N 4.243 124.832 120.570 0.031 0.000 2.304 106 I HA 0.302 4.473 4.170 0.001 0.000 0.291 106 I C -0.023 176.126 176.117 0.053 0.000 1.018 106 I CA 0.005 61.327 61.300 0.037 0.000 1.260 106 I CB 1.191 39.207 38.000 0.027 0.000 1.390 106 I HN 0.473 nan 8.210 nan 0.000 0.475 107 D N 9.567 130.003 120.400 0.059 0.000 2.443 107 D HA 0.239 4.879 4.640 0.001 0.000 0.221 107 D C -2.132 174.214 176.300 0.077 0.000 1.097 107 D CA -2.113 51.935 54.000 0.079 0.000 0.865 107 D CB 1.370 42.220 40.800 0.083 0.000 1.034 107 D HN 0.179 nan 8.370 nan 0.000 0.511 108 P HA 0.039 nan 4.420 nan 0.000 0.218 108 P C -0.068 177.297 177.300 0.109 0.000 1.793 108 P CA -0.374 62.766 63.100 0.066 0.000 0.941 108 P CB -0.130 31.595 31.700 0.041 0.000 1.919 109 V N 2.149 122.139 119.914 0.127 0.000 2.506 109 V HA -0.104 4.016 4.120 0.001 0.000 0.296 109 V C 1.290 177.528 176.094 0.241 0.000 1.004 109 V CA 0.934 63.329 62.300 0.159 0.000 1.150 109 V CB -0.751 31.148 31.823 0.127 0.000 0.911 109 V HN 0.309 nan 8.190 nan 0.000 0.476 121 P HA -0.184 nan 4.420 nan 0.000 0.214 121 P C 1.537 178.875 177.300 0.063 0.000 1.163 121 P CA 2.671 65.807 63.100 0.059 0.000 0.889 121 P CB 0.308 32.030 31.700 0.037 0.000 0.790 122 E N -0.985 119.252 120.200 0.061 0.000 2.265 122 E HA -0.250 4.101 4.350 0.001 0.000 0.196 122 E C 1.979 178.616 176.600 0.061 0.000 0.996 122 E CA 1.079 57.507 56.400 0.048 0.000 0.832 122 E CB -1.348 28.375 29.700 0.038 0.000 0.756 122 E HN 0.515 nan 8.360 nan 0.000 0.491 123 H N 1.747 120.825 119.070 0.013 0.000 2.276 123 H HA 0.018 4.574 4.556 0.001 0.000 0.301 123 H C 2.016 177.353 175.328 0.015 0.000 1.073 123 H CA 1.974 58.033 56.048 0.017 0.000 1.311 123 H CB -0.059 29.718 29.762 0.025 0.000 1.379 123 H HN 0.181 nan 8.280 nan 0.000 0.494 124 A N 1.285 124.123 122.820 0.029 0.000 1.903 124 A HA -0.267 4.053 4.320 0.001 0.000 0.219 124 A C 2.507 180.042 177.584 -0.082 0.000 1.191 124 A CA 2.187 54.201 52.037 -0.039 0.000 0.638 124 A CB -1.023 17.997 19.000 0.035 0.000 0.823 124 A HN 0.690 nan 8.150 nan 0.000 0.451 125 Q N -0.799 118.975 119.800 -0.042 0.000 2.084 125 Q HA -0.133 4.207 4.340 0.001 0.000 0.202 125 Q C 2.267 178.233 176.000 -0.057 0.000 0.978 125 Q CA 1.562 57.341 55.803 -0.039 0.000 0.844 125 Q CB -0.323 28.405 28.738 -0.016 0.000 0.898 125 Q HN 0.623 nan 8.270 nan 0.000 0.426 126 A N 0.662 123.439 122.820 -0.071 0.000 1.933 126 A HA -0.176 4.145 4.320 0.001 0.000 0.218 126 A C 1.965 179.491 177.584 -0.097 0.000 1.175 126 A CA 1.038 53.031 52.037 -0.073 0.000 0.628 126 A CB -0.577 18.384 19.000 -0.065 0.000 0.814 126 A HN 0.403 nan 8.150 nan 0.000 0.444 127 L N -0.345 120.783 121.223 -0.159 0.000 2.017 127 L HA -0.119 4.222 4.340 0.001 0.000 0.208 127 L C 2.547 179.367 176.870 -0.083 0.000 1.073 127 L CA 2.114 56.867 54.840 -0.145 0.000 0.745 127 L CB -0.797 41.139 42.059 -0.205 0.000 0.894 127 L HN 0.450 nan 8.230 nan 0.000 0.432 128 R N -0.622 119.833 120.500 -0.075 0.000 2.073 128 R HA -0.162 4.178 4.340 0.001 0.000 0.234 128 R C 1.997 178.272 176.300 -0.041 0.000 1.134 128 R CA 1.803 57.873 56.100 -0.050 0.000 0.952 128 R CB -0.022 30.250 30.300 -0.046 0.000 0.850 128 R HN 0.448 nan 8.270 nan 0.000 0.433 129 E N -1.141 119.035 120.200 -0.041 0.000 2.400 129 E HA -0.048 4.303 4.350 0.001 0.000 0.195 129 E C 1.529 178.111 176.600 -0.029 0.000 1.012 129 E CA 0.461 56.843 56.400 -0.032 0.000 0.875 129 E CB 0.585 30.270 29.700 -0.026 0.000 0.859 129 E HN 0.392 nan 8.360 nan 0.000 0.498 130 Q N -0.934 118.846 119.800 -0.034 0.000 2.404 130 Q HA 0.116 4.456 4.340 0.001 0.000 0.262 130 Q C 1.446 177.431 176.000 -0.026 0.000 0.846 130 Q CA 0.063 55.850 55.803 -0.027 0.000 0.978 130 Q CB 0.596 29.318 28.738 -0.026 0.000 1.156 130 Q HN 0.104 nan 8.270 nan 0.000 0.548 131 L N 0.366 121.570 121.223 -0.032 0.000 2.349 131 L HA 0.278 4.618 4.340 0.001 0.000 0.200 131 L C 2.123 178.982 176.870 -0.019 0.000 1.064 131 L CA 1.218 56.043 54.840 -0.024 0.000 0.821 131 L CB -0.351 41.691 42.059 -0.029 0.000 1.027 131 L HN 0.107 nan 8.230 nan 0.000 0.476 132 A N 0.848 123.653 122.820 -0.024 0.000 1.884 132 A HA -0.188 4.133 4.320 0.001 0.000 0.219 132 A C -0.239 177.329 177.584 -0.026 0.000 1.197 132 A CA 2.442 54.467 52.037 -0.020 0.000 0.637 132 A CB -2.174 16.812 19.000 -0.024 0.000 0.827 132 A HN 0.380 nan 8.150 nan 0.000 0.450 133 P HA -0.093 nan 4.420 nan 0.000 0.221 133 P C 1.029 178.309 177.300 -0.034 0.000 1.145 133 P CA 0.852 63.926 63.100 -0.043 0.000 0.795 133 P CB -0.126 31.551 31.700 -0.038 0.000 0.775 134 L N -2.292 118.918 121.223 -0.021 0.000 2.558 134 L HA 0.168 4.508 4.340 0.001 0.000 0.225 134 L C 1.141 178.010 176.870 -0.002 0.000 1.128 134 L CA -0.375 54.458 54.840 -0.012 0.000 0.868 134 L CB -0.588 41.466 42.059 -0.009 0.000 1.006 134 L HN -0.141 nan 8.230 nan 0.000 0.454 135 A N -0.024 122.798 122.820 0.003 0.000 2.409 135 A HA 0.296 4.616 4.320 0.001 0.000 0.262 135 A C 1.237 178.847 177.584 0.043 0.000 1.113 135 A CA -0.126 51.924 52.037 0.022 0.000 0.790 135 A CB 0.364 19.383 19.000 0.031 0.000 1.046 135 A HN 0.177 nan 8.150 nan 0.000 0.496 136 T N 1.382 115.965 114.554 0.049 0.000 2.701 136 T HA 0.022 4.373 4.350 0.001 0.000 0.263 136 T C 0.674 175.462 174.700 0.146 0.000 1.040 136 T CA 1.560 63.715 62.100 0.091 0.000 1.147 136 T CB -0.148 68.734 68.868 0.023 0.000 0.865 136 T HN 0.428 nan 8.240 nan 0.000 0.426 137 V N 1.164 121.118 119.914 0.066 0.000 2.680 137 V HA 0.625 4.745 4.120 0.001 0.000 0.309 137 V C -0.685 175.456 176.094 0.078 0.000 1.052 137 V CA -1.139 61.210 62.300 0.081 0.000 0.908 137 V CB 2.331 34.147 31.823 -0.012 0.000 1.001 137 V HN 0.352 nan 8.190 nan 0.000 0.431 138 I N 3.398 124.035 120.570 0.110 0.000 2.545 138 I HA 0.630 4.801 4.170 0.001 0.000 0.292 138 I C 0.095 176.290 176.117 0.131 0.000 1.040 138 I CA -0.159 61.199 61.300 0.098 0.000 1.068 138 I CB 2.475 40.522 38.000 0.078 0.000 1.251 138 I HN 0.804 nan 8.210 nan 0.000 0.424 139 T N 3.835 118.470 114.554 0.135 0.000 3.532 139 T HA 0.475 4.825 4.350 0.001 0.000 0.241 139 T C -2.691 172.099 174.700 0.150 0.000 1.238 139 T CA -1.527 60.689 62.100 0.193 0.000 1.405 139 T CB -0.008 69.027 68.868 0.278 0.000 0.971 139 T HN 0.299 nan 8.240 nan 0.000 0.640 140 P HA 0.247 nan 4.420 nan 0.000 0.274 140 P C -0.312 177.032 177.300 0.073 0.000 1.231 140 P CA -0.294 62.856 63.100 0.084 0.000 0.790 140 P CB 0.894 32.626 31.700 0.054 0.000 0.951 141 N N 1.667 120.415 118.700 0.080 0.000 2.418 141 N HA 0.128 4.869 4.740 0.001 0.000 0.283 141 N C 1.346 176.899 175.510 0.071 0.000 1.267 141 N CA -0.664 52.426 53.050 0.066 0.000 0.975 141 N CB -0.536 37.999 38.487 0.080 0.000 1.167 141 N HN 0.196 nan 8.380 nan 0.000 0.581 142 L N -1.686 119.579 121.223 0.070 0.000 1.990 142 L HA -0.169 4.171 4.340 0.001 0.000 0.213 142 L C 2.180 179.107 176.870 0.094 0.000 1.072 142 L CA 1.726 56.605 54.840 0.066 0.000 0.755 142 L CB -0.597 41.501 42.059 0.066 0.000 0.889 142 L HN 0.460 nan 8.230 nan 0.000 0.432 143 F N 1.103 121.062 119.950 0.014 0.000 2.046 143 F HA -0.245 4.283 4.527 0.001 0.000 0.297 143 F C 2.483 178.298 175.800 0.025 0.000 1.123 143 F CA 1.980 59.992 58.000 0.019 0.000 1.199 143 F CB -0.265 38.748 39.000 0.022 0.000 0.972 143 F HN 0.024 nan 8.300 nan 0.000 0.474 144 E N 0.089 120.297 120.200 0.014 0.000 2.110 144 E HA -0.194 4.157 4.350 0.001 0.000 0.193 144 E C 2.336 178.873 176.600 -0.106 0.000 0.988 144 E CA 1.133 57.491 56.400 -0.070 0.000 0.804 144 E CB -0.450 29.297 29.700 0.078 0.000 0.745 144 E HN 0.512 nan 8.360 nan 0.000 0.458 145 A N 1.043 123.833 122.820 -0.051 0.000 1.883 145 A HA -0.243 4.077 4.320 0.001 0.000 0.217 145 A C 2.314 179.849 177.584 -0.081 0.000 1.186 145 A CA 2.125 54.137 52.037 -0.041 0.000 0.624 145 A CB -0.819 18.175 19.000 -0.010 0.000 0.822 145 A HN 0.356 nan 8.150 nan 0.000 0.444 146 S N -1.285 114.344 115.700 -0.117 0.000 2.402 146 S HA -0.203 4.267 4.470 0.001 0.000 0.229 146 S C 2.017 176.514 174.600 -0.172 0.000 1.021 146 S CA 1.557 59.682 58.200 -0.124 0.000 0.974 146 S CB -0.347 62.791 63.200 -0.104 0.000 0.800 146 S HN 0.460 nan 8.310 nan 0.000 0.484 147 Q N 1.380 121.010 119.800 -0.283 0.000 2.020 147 Q HA 0.122 4.463 4.340 0.001 0.000 0.202 147 Q C 2.147 178.065 176.000 -0.137 0.000 0.982 147 Q CA 1.901 57.550 55.803 -0.257 0.000 0.838 147 Q CB -0.731 27.778 28.738 -0.381 0.000 0.899 147 Q HN 0.655 nan 8.270 nan 0.000 0.423 148 L N -0.105 121.053 121.223 -0.109 0.000 2.083 148 L HA -0.169 4.171 4.340 0.001 0.000 0.209 148 L C 2.305 179.146 176.870 -0.048 0.000 1.083 148 L CA 1.496 56.297 54.840 -0.064 0.000 0.752 148 L CB -0.581 41.454 42.059 -0.041 0.000 0.899 148 L HN 0.296 nan 8.230 nan 0.000 0.433 149 S N -0.802 114.868 115.700 -0.049 0.000 2.489 149 S HA 0.064 4.534 4.470 0.001 0.000 0.228 149 S C 1.619 176.196 174.600 -0.038 0.000 0.995 149 S CA 0.441 58.620 58.200 -0.035 0.000 0.934 149 S CB 0.119 63.300 63.200 -0.033 0.000 0.771 149 S HN 0.535 nan 8.310 nan 0.000 0.522 150 G N 1.769 110.537 108.800 -0.052 0.000 2.143 150 G HA2 -0.289 3.672 3.960 0.001 0.000 0.248 150 G HA3 -0.289 3.672 3.960 0.001 0.000 0.248 150 G C -0.006 174.870 174.900 -0.040 0.000 0.991 150 G CA 0.660 45.733 45.100 -0.046 0.000 0.689 150 G HN 0.845 nan 8.290 nan 0.000 0.522 151 M N -1.520 118.053 119.600 -0.045 0.000 2.823 151 M HA 0.810 5.291 4.480 0.001 0.000 0.282 151 M C -0.183 176.096 176.300 -0.034 0.000 1.177 151 M CA -1.049 54.230 55.300 -0.034 0.000 0.871 151 M CB 0.720 33.303 32.600 -0.029 0.000 1.595 151 M HN -0.115 nan 8.290 nan 0.000 0.524 152 D N 1.024 121.413 120.400 -0.020 0.000 2.414 152 D HA 0.094 4.735 4.640 0.001 0.000 0.251 152 D C -0.644 175.654 176.300 -0.004 0.000 1.252 152 D CA -0.185 53.810 54.000 -0.009 0.000 0.999 152 D CB 0.400 41.200 40.800 0.000 0.000 1.093 152 D HN 0.655 nan 8.370 nan 0.000 0.515 153 E N 0.415 120.624 120.200 0.016 0.000 2.558 153 E HA -0.023 4.328 4.350 0.001 0.000 0.255 153 E C -0.364 176.249 176.600 0.021 0.000 0.968 153 E CA -0.088 56.331 56.400 0.033 0.000 0.939 153 E CB 0.238 29.969 29.700 0.051 0.000 0.921 153 E HN 0.217 nan 8.360 nan 0.000 0.477 154 L N 5.768 127.003 121.223 0.021 0.000 2.360 154 L HA 0.111 4.452 4.340 0.001 0.000 0.276 154 L C 1.147 178.030 176.870 0.022 0.000 1.121 154 L CA 0.201 55.050 54.840 0.014 0.000 0.845 154 L CB 0.577 42.641 42.059 0.007 0.000 1.143 154 L HN 0.624 nan 8.230 nan 0.000 0.452 155 K N 0.671 121.083 120.400 0.019 0.000 2.474 155 K HA 0.118 4.438 4.320 0.001 0.000 0.202 155 K C 0.525 177.143 176.600 0.029 0.000 1.248 155 K CA 0.214 56.516 56.287 0.024 0.000 0.946 155 K CB 1.062 33.575 32.500 0.021 0.000 1.102 155 K HN 0.775 nan 8.250 nan 0.000 0.541 156 T N -2.524 112.044 114.554 0.024 0.000 2.932 156 T HA 0.243 4.593 4.350 0.001 0.000 0.289 156 T C 1.257 175.972 174.700 0.026 0.000 1.039 156 T CA -0.848 61.272 62.100 0.035 0.000 1.024 156 T CB 1.927 70.811 68.868 0.026 0.000 1.090 156 T HN -0.226 nan 8.240 nan 0.000 0.496 157 V N 1.245 121.184 119.914 0.042 0.000 2.568 157 V HA -0.137 3.983 4.120 0.001 0.000 0.253 157 V C 2.268 178.363 176.094 0.000 0.000 1.072 157 V CA 1.972 64.282 62.300 0.017 0.000 1.084 157 V CB -0.793 31.054 31.823 0.039 0.000 0.676 157 V HN 0.872 nan 8.190 nan 0.000 0.469 158 D N -0.138 120.264 120.400 0.004 0.000 2.149 158 D HA -0.125 4.516 4.640 0.001 0.000 0.201 158 D C 1.924 178.209 176.300 -0.026 0.000 0.972 158 D CA 1.126 55.119 54.000 -0.013 0.000 0.835 158 D CB -0.209 40.587 40.800 -0.007 0.000 0.966 158 D HN 0.419 nan 8.370 nan 0.000 0.476 159 D N 0.259 120.649 120.400 -0.016 0.000 2.123 159 D HA -0.134 4.507 4.640 0.001 0.000 0.196 159 D C 2.211 178.493 176.300 -0.031 0.000 0.992 159 D CA 0.783 54.770 54.000 -0.020 0.000 0.833 159 D CB -0.234 40.562 40.800 -0.008 0.000 0.954 159 D HN 0.282 nan 8.370 nan 0.000 0.455 160 M N 0.042 119.625 119.600 -0.028 0.000 2.117 160 M HA -0.105 4.376 4.480 0.001 0.000 0.262 160 M C 2.365 178.631 176.300 -0.057 0.000 1.065 160 M CA 1.077 56.359 55.300 -0.031 0.000 1.114 160 M CB -0.200 32.385 32.600 -0.024 0.000 1.361 160 M HN -0.021 nan 8.290 nan 0.000 0.408 161 I N 0.545 121.071 120.570 -0.074 0.000 2.179 161 I HA -0.305 3.865 4.170 0.001 0.000 0.242 161 I C 2.520 178.520 176.117 -0.195 0.000 1.088 161 I CA 1.854 63.071 61.300 -0.137 0.000 1.357 161 I CB -0.606 37.327 38.000 -0.112 0.000 1.051 161 I HN 0.407 nan 8.210 nan 0.000 0.409 162 E N 1.759 121.881 120.200 -0.129 0.000 2.208 162 E HA -0.134 4.217 4.350 0.001 0.000 0.193 162 E C 2.162 178.702 176.600 -0.099 0.000 0.988 162 E CA 1.036 57.363 56.400 -0.122 0.000 0.828 162 E CB -0.267 29.387 29.700 -0.077 0.000 0.763 162 E HN 0.415 nan 8.360 nan 0.000 0.478 163 A N 1.929 124.704 122.820 -0.075 0.000 1.877 163 A HA -0.044 4.276 4.320 0.001 0.000 0.216 163 A C 2.573 180.131 177.584 -0.044 0.000 1.186 163 A CA 1.883 53.891 52.037 -0.049 0.000 0.620 163 A CB -0.974 18.006 19.000 -0.034 0.000 0.822 163 A HN 0.428 nan 8.150 nan 0.000 0.443 164 A N -0.143 122.633 122.820 -0.075 0.000 1.883 164 A HA -0.222 4.099 4.320 0.001 0.000 0.217 164 A C 2.126 179.685 177.584 -0.041 0.000 1.186 164 A CA 2.041 54.053 52.037 -0.041 0.000 0.624 164 A CB -0.492 18.455 19.000 -0.088 0.000 0.822 164 A HN 0.565 nan 8.150 nan 0.000 0.444 165 K N -0.279 119.960 120.400 -0.268 0.000 2.026 165 K HA -0.123 4.198 4.320 0.001 0.000 0.208 165 K C 2.160 178.795 176.600 0.059 0.000 1.048 165 K CA 1.560 57.747 56.287 -0.168 0.000 0.929 165 K CB -0.179 32.156 32.500 -0.276 0.000 0.713 165 K HN 0.389 nan 8.250 nan 0.000 0.439 166 K N 0.708 121.110 120.400 0.004 0.000 2.032 166 K HA -0.184 4.136 4.320 0.001 0.000 0.209 166 K C 2.310 178.941 176.600 0.051 0.000 1.048 166 K CA 1.731 58.032 56.287 0.024 0.000 0.927 166 K CB -0.323 32.173 32.500 -0.007 0.000 0.712 166 K HN 0.232 nan 8.250 nan 0.000 0.441 167 I N -1.081 119.524 120.570 0.059 0.000 2.500 167 I HA -0.180 3.990 4.170 0.001 0.000 0.252 167 I C 2.359 178.531 176.117 0.092 0.000 1.142 167 I CA 1.419 62.754 61.300 0.059 0.000 1.451 167 I CB -0.459 37.566 38.000 0.043 0.000 1.093 167 I HN 0.181 nan 8.210 nan 0.000 0.430 168 H N 1.881 121.004 119.070 0.089 0.000 2.387 168 H HA -0.111 4.445 4.556 0.001 0.000 0.299 168 H C 1.989 177.352 175.328 0.059 0.000 1.099 168 H CA 1.696 57.807 56.048 0.105 0.000 1.315 168 H CB 0.078 29.979 29.762 0.232 0.000 1.380 168 H HN 0.508 nan 8.280 nan 0.000 0.513 169 A N 0.751 123.643 122.820 0.120 0.000 2.178 169 A HA -0.069 4.251 4.320 0.001 0.000 0.218 169 A C 2.244 179.807 177.584 -0.035 0.000 1.157 169 A CA 0.646 52.715 52.037 0.054 0.000 0.689 169 A CB -0.401 18.649 19.000 0.082 0.000 0.787 169 A HN 0.316 nan 8.150 nan 0.000 0.465 170 L N -1.758 119.434 121.223 -0.051 0.000 2.313 170 L HA 0.166 4.507 4.340 0.001 0.000 0.214 170 L C 1.884 178.701 176.870 -0.089 0.000 1.119 170 L CA 1.533 56.340 54.840 -0.055 0.000 0.809 170 L CB -0.785 41.252 42.059 -0.036 0.000 0.933 170 L HN 0.627 nan 8.230 nan 0.000 0.449 171 G N -2.228 106.473 108.800 -0.165 0.000 2.227 171 G HA2 -0.097 3.863 3.960 0.001 0.000 0.168 171 G HA3 -0.097 3.863 3.960 0.001 0.000 0.168 171 G C 0.483 175.273 174.900 -0.183 0.000 1.006 171 G CA -0.134 44.860 45.100 -0.176 0.000 0.684 171 G HN 0.559 nan 8.290 nan 0.000 0.489 172 A N 0.785 123.502 122.820 -0.172 0.000 2.450 172 A HA 0.604 4.924 4.320 0.001 0.000 0.255 172 A C 1.468 178.965 177.584 -0.145 0.000 1.096 172 A CA 0.710 52.692 52.037 -0.092 0.000 0.778 172 A CB 0.402 19.399 19.000 -0.005 0.000 1.031 172 A HN 0.292 nan 8.150 nan 0.000 0.494 173 Q N 0.602 120.389 119.800 -0.023 0.000 2.020 173 Q HA -0.108 4.233 4.340 0.001 0.000 0.202 173 Q C -0.561 175.391 176.000 -0.081 0.000 0.982 173 Q CA 1.622 57.408 55.803 -0.029 0.000 0.838 173 Q CB -0.135 28.689 28.738 0.144 0.000 0.899 173 Q HN 0.796 nan 8.270 nan 0.000 0.423 174 Y N -1.238 119.109 120.300 0.078 0.000 2.477 174 Y HA 0.426 4.977 4.550 0.001 0.000 0.347 174 Y C -0.464 175.507 175.900 0.119 0.000 0.981 174 Y CA -1.017 57.136 58.100 0.089 0.000 1.033 174 Y CB 1.941 40.416 38.460 0.024 0.000 1.245 174 Y HN -0.341 nan 8.280 nan 0.000 0.455 175 V N 3.608 123.706 119.914 0.307 0.000 2.540 175 V HA 0.528 4.649 4.120 0.001 0.000 0.302 175 V C -0.863 175.374 176.094 0.238 0.000 1.035 175 V CA -0.911 61.541 62.300 0.252 0.000 0.873 175 V CB 1.843 33.820 31.823 0.258 0.000 0.992 175 V HN 0.527 nan 8.190 nan 0.000 0.428 176 V N 5.878 125.919 119.914 0.211 0.000 2.357 176 V HA 0.444 4.565 4.120 0.001 0.000 0.284 176 V C -0.149 176.031 176.094 0.143 0.000 1.018 176 V CA -0.461 61.961 62.300 0.203 0.000 0.841 176 V CB 1.634 33.641 31.823 0.306 0.000 0.991 176 V HN 0.609 nan 8.190 nan 0.000 0.437 177 I N 4.913 125.537 120.570 0.090 0.000 2.312 177 I HA 0.241 4.412 4.170 0.001 0.000 0.291 177 I C 0.850 176.961 176.117 -0.010 0.000 1.031 177 I CA 0.086 61.411 61.300 0.042 0.000 1.293 177 I CB 1.438 39.453 38.000 0.024 0.000 1.403 177 I HN 0.661 nan 8.210 nan 0.000 0.484 178 T N 2.047 116.580 114.554 -0.036 0.000 2.817 178 T HA 0.550 4.900 4.350 0.001 0.000 0.293 178 T C 0.829 175.485 174.700 -0.074 0.000 0.964 178 T CA -0.370 61.659 62.100 -0.119 0.000 1.085 178 T CB 2.031 70.785 68.868 -0.190 0.000 0.921 178 T HN 0.754 nan 8.240 nan 0.000 0.502 179 G N 1.924 110.668 108.800 -0.094 0.000 2.894 179 G HA2 0.524 4.484 3.960 0.001 0.000 0.202 179 G HA3 0.524 4.484 3.960 0.001 0.000 0.202 179 G C 1.056 175.918 174.900 -0.063 0.000 1.130 179 G CA 0.419 45.481 45.100 -0.064 0.000 0.820 179 G HN 1.323 nan 8.290 nan 0.000 0.647 180 G N 0.476 109.223 108.800 -0.088 0.000 2.660 180 G HA2 -0.128 3.833 3.960 0.001 0.000 0.338 180 G HA3 -0.128 3.833 3.960 0.001 0.000 0.338 180 G C 1.596 176.475 174.900 -0.034 0.000 1.336 180 G CA 1.297 46.356 45.100 -0.069 0.000 0.990 180 G HN 1.368 nan 8.290 nan 0.000 0.537 181 G N -0.474 108.311 108.800 -0.025 0.000 2.507 181 G HA2 -0.175 3.785 3.960 0.001 0.000 0.221 181 G HA3 -0.175 3.785 3.960 0.001 0.000 0.221 181 G C 1.562 176.460 174.900 -0.003 0.000 1.119 181 G CA 1.649 46.741 45.100 -0.012 0.000 0.751 181 G HN 0.738 nan 8.290 nan 0.000 0.574 182 K N -0.610 119.789 120.400 -0.002 0.000 2.487 182 K HA 0.258 4.579 4.320 0.001 0.000 0.192 182 K C 0.252 176.861 176.600 0.016 0.000 1.027 182 K CA -0.239 56.053 56.287 0.009 0.000 1.054 182 K CB 0.224 32.734 32.500 0.017 0.000 0.824 182 K HN 0.183 nan 8.250 nan 0.000 0.510 183 L N 1.941 123.172 121.223 0.014 0.000 2.307 183 L HA 0.237 4.578 4.340 0.001 0.000 0.284 183 L C -0.494 176.410 176.870 0.057 0.000 1.023 183 L CA -0.512 54.345 54.840 0.028 0.000 0.810 183 L CB 1.465 43.525 42.059 0.003 0.000 1.231 183 L HN -0.025 nan 8.230 nan 0.000 0.423 184 K N 4.739 125.177 120.400 0.063 0.000 2.336 184 K HA 0.229 4.549 4.320 0.001 0.000 0.290 184 K C -1.225 175.452 176.600 0.128 0.000 1.067 184 K CA 0.296 56.622 56.287 0.066 0.000 0.962 184 K CB 0.170 32.691 32.500 0.036 0.000 1.008 184 K HN 0.753 nan 8.250 nan 0.000 0.467 185 H N 0.773 119.838 119.070 -0.008 0.000 2.984 185 H HA 0.002 4.559 4.556 0.001 0.000 0.298 185 H C -0.332 174.990 175.328 -0.009 0.000 1.378 185 H CA -0.500 55.543 56.048 -0.008 0.000 1.241 185 H CB 1.344 31.102 29.762 -0.007 0.000 1.894 185 H HN 0.688 nan 8.280 nan 0.000 0.511 186 E N 1.331 121.478 120.200 -0.090 0.000 2.216 186 E HA 0.032 4.383 4.350 0.001 0.000 0.192 186 E C -0.339 176.359 176.600 0.164 0.000 0.988 186 E CA 0.739 57.146 56.400 0.011 0.000 0.834 186 E CB 0.380 30.023 29.700 -0.096 0.000 0.772 186 E HN 0.365 nan 8.360 nan 0.000 0.479 187 K N -0.579 120.084 120.400 0.439 0.000 2.352 187 K HA 0.530 4.851 4.320 0.001 0.000 0.240 187 K C -1.192 175.440 176.600 0.053 0.000 1.017 187 K CA -0.659 55.748 56.287 0.200 0.000 0.851 187 K CB 1.916 34.511 32.500 0.158 0.000 1.261 187 K HN -0.078 nan 8.250 nan 0.000 0.451 188 A N 1.627 124.442 122.820 -0.008 0.000 2.527 188 A HA 0.332 4.653 4.320 0.001 0.000 0.313 188 A C -0.092 177.427 177.584 -0.108 0.000 1.410 188 A CA -0.508 51.495 52.037 -0.057 0.000 1.060 188 A CB -0.740 18.238 19.000 -0.038 0.000 1.137 188 A HN 0.414 nan 8.150 nan 0.000 0.542 189 V N 0.612 120.415 119.914 -0.185 0.000 2.459 189 V HA 0.676 4.796 4.120 0.001 0.000 0.295 189 V C -0.871 175.133 176.094 -0.150 0.000 1.029 189 V CA -0.965 61.211 62.300 -0.207 0.000 0.874 189 V CB 1.618 33.206 31.823 -0.391 0.000 0.985 189 V HN 0.641 nan 8.190 nan 0.000 0.438 190 D N 2.928 123.265 120.400 -0.105 0.000 2.433 190 D HA 0.608 5.248 4.640 0.001 0.000 0.236 190 D C -0.872 175.419 176.300 -0.015 0.000 1.026 190 D CA -0.376 53.576 54.000 -0.079 0.000 0.884 190 D CB 2.708 43.434 40.800 -0.122 0.000 1.384 190 D HN 0.487 nan 8.370 nan 0.000 0.477 191 V N 2.003 121.924 119.914 0.011 0.000 2.334 191 V HA 0.204 4.325 4.120 0.001 0.000 0.281 191 V C -0.334 175.829 176.094 0.115 0.000 1.016 191 V CA -0.789 61.543 62.300 0.052 0.000 0.832 191 V CB 1.288 33.124 31.823 0.022 0.000 0.999 191 V HN 0.310 nan 8.190 nan 0.000 0.439 192 L N 6.457 127.775 121.223 0.158 0.000 2.264 192 L HA 0.586 4.926 4.340 0.001 0.000 0.289 192 L C -1.218 175.809 176.870 0.261 0.000 1.044 192 L CA -0.166 54.799 54.840 0.208 0.000 0.807 192 L CB 0.876 43.057 42.059 0.204 0.000 1.192 192 L HN 0.605 nan 8.230 nan 0.000 0.425 193 Y N 4.303 124.660 120.300 0.096 0.000 2.326 193 Y HA 0.481 5.031 4.550 0.001 0.000 0.329 193 Y C -0.414 175.478 175.900 -0.012 0.000 0.973 193 Y CA -1.238 56.878 58.100 0.025 0.000 1.162 193 Y CB 0.946 39.401 38.460 -0.009 0.000 1.147 193 Y HN 0.867 nan 8.280 nan 0.000 0.456 194 D N 1.946 122.060 120.400 -0.477 0.000 2.403 194 D HA 0.244 4.884 4.640 0.001 0.000 0.278 194 D C 1.595 177.156 176.300 -1.232 0.000 1.230 194 D CA 0.045 53.604 54.000 -0.734 0.000 1.062 194 D CB -0.049 40.437 40.800 -0.523 0.000 1.119 194 D HN 0.602 nan 8.370 nan 0.000 0.557 195 G N -1.445 106.823 108.800 -0.886 0.000 2.479 195 G HA2 -0.201 3.760 3.960 0.001 0.000 0.220 195 G HA3 -0.201 3.760 3.960 0.001 0.000 0.220 195 G C 0.945 175.348 174.900 -0.829 0.000 1.115 195 G CA 0.825 45.367 45.100 -0.930 0.000 0.757 195 G HN 0.561 nan 8.290 nan 0.000 0.560 196 E N -0.903 118.874 120.200 -0.704 0.000 2.176 196 E HA 0.147 4.498 4.350 0.001 0.000 0.194 196 E C 0.882 177.412 176.600 -0.117 0.000 0.947 196 E CA 0.721 56.937 56.400 -0.307 0.000 0.960 196 E CB 0.297 29.881 29.700 -0.193 0.000 1.002 196 E HN 0.323 nan 8.360 nan 0.000 0.479 197 T N -1.005 113.489 114.554 -0.099 0.000 2.908 197 T HA 0.732 5.082 4.350 0.001 0.000 0.290 197 T C -0.662 174.215 174.700 0.295 0.000 1.034 197 T CA -0.961 61.224 62.100 0.141 0.000 1.010 197 T CB 1.982 70.894 68.868 0.073 0.000 1.068 197 T HN 0.183 nan 8.240 nan 0.000 0.481 198 A N 1.731 124.746 122.820 0.324 0.000 2.289 198 A HA 0.643 4.963 4.320 0.001 0.000 0.298 198 A C 0.049 177.726 177.584 0.155 0.000 1.208 198 A CA -0.695 51.503 52.037 0.268 0.000 0.845 198 A CB 0.336 19.394 19.000 0.096 0.000 1.125 198 A HN 0.950 nan 8.150 nan 0.000 0.517 199 E N 2.081 122.378 120.200 0.161 0.000 2.195 199 E HA 0.547 4.898 4.350 0.001 0.000 0.271 199 E C -1.473 175.194 176.600 0.112 0.000 0.923 199 E CA -0.606 55.875 56.400 0.134 0.000 0.790 199 E CB 1.686 31.492 29.700 0.177 0.000 1.155 199 E HN 0.382 nan 8.360 nan 0.000 0.402 200 V N 5.775 125.736 119.914 0.078 0.000 2.333 200 V HA 0.248 4.368 4.120 0.001 0.000 0.274 200 V C 0.018 176.142 176.094 0.050 0.000 1.028 200 V CA -0.574 61.754 62.300 0.047 0.000 0.851 200 V CB 0.727 32.563 31.823 0.022 0.000 1.000 200 V HN 0.608 nan 8.190 nan 0.000 0.456 201 L N 5.891 127.150 121.223 0.059 0.000 2.305 201 L HA 0.572 4.912 4.340 0.001 0.000 0.281 201 L C 0.397 177.274 176.870 0.011 0.000 1.085 201 L CA -0.070 54.811 54.840 0.068 0.000 0.813 201 L CB 0.815 42.950 42.059 0.126 0.000 1.157 201 L HN 0.793 nan 8.230 nan 0.000 0.436 202 E N 2.265 122.471 120.200 0.011 0.000 2.293 202 E HA 0.732 5.082 4.350 0.001 0.000 0.270 202 E C -1.450 175.155 176.600 0.008 0.000 0.879 202 E CA -0.766 55.631 56.400 -0.006 0.000 0.756 202 E CB 2.264 31.967 29.700 0.004 0.000 1.208 202 E HN 0.442 nan 8.360 nan 0.000 0.428 203 S N 1.040 116.742 115.700 0.004 0.000 2.651 203 S HA 0.194 4.665 4.470 0.001 0.000 0.279 203 S C -1.029 173.578 174.600 0.012 0.000 1.148 203 S CA -0.896 57.312 58.200 0.013 0.000 0.837 203 S CB 1.630 64.841 63.200 0.017 0.000 1.138 203 S HN 0.703 nan 8.310 nan 0.000 0.478 204 E N 1.507 121.715 120.200 0.014 0.000 2.502 204 E HA -0.044 4.306 4.350 0.001 0.000 0.261 204 E C -0.557 176.048 176.600 0.009 0.000 0.974 204 E CA 0.245 56.653 56.400 0.013 0.000 0.936 204 E CB 0.349 30.055 29.700 0.010 0.000 0.926 204 E HN 0.348 nan 8.360 nan 0.000 0.459 205 M N 4.545 124.153 119.600 0.013 0.000 2.188 205 M HA 0.145 4.626 4.480 0.001 0.000 0.354 205 M C -0.524 175.775 176.300 -0.001 0.000 1.342 205 M CA -0.229 55.075 55.300 0.007 0.000 1.117 205 M CB 0.331 32.942 32.600 0.017 0.000 1.670 205 M HN 0.437 nan 8.290 nan 0.000 0.466 206 I N 3.351 123.916 120.570 -0.009 0.000 2.315 206 I HA 0.073 4.243 4.170 0.001 0.000 0.291 206 I C 0.227 176.327 176.117 -0.027 0.000 1.006 206 I CA -0.208 61.084 61.300 -0.013 0.000 1.265 206 I CB 0.884 38.878 38.000 -0.009 0.000 1.387 206 I HN 0.484 nan 8.210 nan 0.000 0.475 207 D N 4.728 125.108 120.400 -0.032 0.000 2.383 207 D HA 0.274 4.915 4.640 0.001 0.000 0.245 207 D C -0.438 175.809 176.300 -0.088 0.000 1.263 207 D CA 0.577 54.546 54.000 -0.052 0.000 0.936 207 D CB 0.273 41.047 40.800 -0.044 0.000 1.053 207 D HN 0.499 nan 8.370 nan 0.000 0.507 208 T N 2.936 117.420 114.554 -0.118 0.000 3.225 208 T HA 0.327 4.678 4.350 0.001 0.000 0.356 208 T C -2.439 172.125 174.700 -0.228 0.000 1.460 208 T CA -1.056 60.914 62.100 -0.216 0.000 1.126 208 T CB 1.465 70.247 68.868 -0.143 0.000 1.321 208 T HN 0.098 nan 8.240 nan 0.000 0.478 209 P HA 0.262 nan 4.420 nan 0.000 0.262 209 P C -0.543 176.710 177.300 -0.078 0.000 1.304 209 P CA -0.045 62.916 63.100 -0.231 0.000 0.859 209 P CB -0.103 31.445 31.700 -0.254 0.000 1.310 210 Y N 1.560 121.844 120.300 -0.028 0.000 2.724 210 Y HA 0.299 4.850 4.550 0.002 0.000 0.332 210 Y C 1.232 177.107 175.900 -0.042 0.000 1.276 210 Y CA -0.890 57.181 58.100 -0.048 0.000 1.597 210 Y CB -0.574 37.836 38.460 -0.082 0.000 1.584 210 Y HN -0.033 nan 8.280 nan 0.000 0.478 211 T N -3.737 110.895 114.554 0.131 0.000 3.288 211 T HA 0.109 4.460 4.350 0.001 0.000 0.293 211 T C -0.128 174.626 174.700 0.090 0.000 1.008 211 T CA -0.506 61.637 62.100 0.073 0.000 0.929 211 T CB -0.870 68.019 68.868 0.036 0.000 1.152 211 T HN 0.415 nan 8.240 nan 0.000 0.517 212 H N 1.597 120.691 119.070 0.040 0.000 3.004 212 H HA 0.424 4.981 4.556 0.001 0.000 0.316 212 H C 1.582 176.942 175.328 0.053 0.000 1.014 212 H CA 1.666 57.748 56.048 0.056 0.000 1.454 212 H CB -0.194 29.607 29.762 0.063 0.000 1.472 212 H HN 0.520 nan 8.280 nan 0.000 0.571 213 G N 2.717 111.259 108.800 -0.430 0.000 2.148 213 G HA2 -0.349 3.612 3.960 0.001 0.000 0.254 213 G HA3 -0.349 3.612 3.960 0.001 0.000 0.254 213 G C 1.260 176.138 174.900 -0.038 0.000 0.981 213 G CA 0.504 45.443 45.100 -0.268 0.000 0.670 213 G HN 0.995 nan 8.290 nan 0.000 0.528 214 A N 0.113 122.925 122.820 -0.013 0.000 1.883 214 A HA 0.259 4.579 4.320 0.001 0.000 0.217 214 A C 2.822 180.470 177.584 0.106 0.000 1.186 214 A CA 2.398 54.462 52.037 0.045 0.000 0.624 214 A CB -1.038 17.976 19.000 0.023 0.000 0.822 214 A HN 1.625 nan 8.150 nan 0.000 0.444 215 G N -0.965 107.882 108.800 0.079 0.000 2.421 215 G HA2 -0.267 3.694 3.960 0.001 0.000 0.216 215 G HA3 -0.267 3.694 3.960 0.001 0.000 0.216 215 G C 1.584 176.579 174.900 0.157 0.000 1.171 215 G CA 1.322 46.499 45.100 0.129 0.000 0.775 215 G HN 0.532 nan 8.290 nan 0.000 0.543 216 C N 0.504 119.853 119.300 0.082 0.000 2.425 216 C HA 0.009 4.469 4.460 0.001 0.000 0.277 216 C C 3.214 178.243 174.990 0.065 0.000 1.280 216 C CA 1.487 60.535 59.018 0.050 0.000 1.744 216 C CB -0.957 26.782 27.740 -0.002 0.000 1.989 216 C HN 0.431 nan 8.230 nan 0.000 0.491 217 T N 0.600 115.239 114.554 0.142 0.000 2.896 217 T HA -0.078 4.273 4.350 0.001 0.000 0.263 217 T C 1.460 176.293 174.700 0.222 0.000 1.050 217 T CA 1.086 63.316 62.100 0.216 0.000 1.140 217 T CB -0.347 68.718 68.868 0.329 0.000 0.877 217 T HN 0.520 nan 8.240 nan 0.000 0.457 218 F N 3.122 123.133 119.950 0.102 0.000 2.051 218 F HA -0.182 4.346 4.527 0.001 0.000 0.296 218 F C 2.649 178.478 175.800 0.049 0.000 1.122 218 F CA 1.789 59.843 58.000 0.092 0.000 1.201 218 F CB -0.790 38.255 39.000 0.076 0.000 0.978 218 F HN 0.199 nan 8.300 nan 0.000 0.472 219 S N 0.744 116.429 115.700 -0.026 0.000 2.400 219 S HA -0.172 4.298 4.470 0.001 0.000 0.232 219 S C 2.242 176.771 174.600 -0.119 0.000 1.025 219 S CA 0.932 59.053 58.200 -0.132 0.000 0.993 219 S CB -1.365 61.853 63.200 0.031 0.000 0.808 219 S HN 0.512 nan 8.310 nan 0.000 0.478 220 A N 2.307 125.075 122.820 -0.087 0.000 1.877 220 A HA 0.309 4.630 4.320 0.001 0.000 0.216 220 A C 2.576 180.130 177.584 -0.051 0.000 1.186 220 A CA 1.755 53.728 52.037 -0.106 0.000 0.620 220 A CB -1.524 17.282 19.000 -0.323 0.000 0.822 220 A HN 0.881 nan 8.150 nan 0.000 0.443 221 A N -0.605 122.105 122.820 -0.184 0.000 1.972 221 A HA 0.033 4.354 4.320 0.001 0.000 0.219 221 A C 2.213 179.644 177.584 -0.255 0.000 1.169 221 A CA 1.739 53.601 52.037 -0.292 0.000 0.635 221 A CB -0.819 17.987 19.000 -0.324 0.000 0.810 221 A HN 0.367 nan 8.150 nan 0.000 0.446 222 V N -0.247 119.466 119.914 -0.334 0.000 2.270 222 V HA -0.232 3.889 4.120 0.001 0.000 0.245 222 V C 2.755 178.740 176.094 -0.181 0.000 1.043 222 V CA 2.491 64.603 62.300 -0.314 0.000 1.014 222 V CB -1.412 30.165 31.823 -0.411 0.000 0.645 222 V HN 0.608 nan 8.190 nan 0.000 0.447 223 T N 0.726 115.224 114.554 -0.093 0.000 2.665 223 T HA -0.251 4.100 4.350 0.001 0.000 0.268 223 T C 2.072 176.718 174.700 -0.090 0.000 1.035 223 T CA 1.861 63.941 62.100 -0.033 0.000 1.151 223 T CB -0.585 68.361 68.868 0.131 0.000 0.862 223 T HN 0.575 nan 8.240 nan 0.000 0.438 224 A N 1.384 124.192 122.820 -0.020 0.000 1.883 224 A HA -0.172 4.149 4.320 0.001 0.000 0.217 224 A C 2.273 179.770 177.584 -0.146 0.000 1.186 224 A CA 2.032 54.006 52.037 -0.105 0.000 0.624 224 A CB -0.712 18.301 19.000 0.022 0.000 0.822 224 A HN 0.428 nan 8.150 nan 0.000 0.444 225 E N -0.034 120.081 120.200 -0.141 0.000 2.051 225 E HA -0.107 4.243 4.350 0.001 0.000 0.192 225 E C 1.915 178.414 176.600 -0.168 0.000 0.991 225 E CA 1.048 57.361 56.400 -0.145 0.000 0.799 225 E CB -0.375 29.242 29.700 -0.138 0.000 0.748 225 E HN 0.596 nan 8.360 nan 0.000 0.449 226 L N -0.342 120.778 121.223 -0.172 0.000 2.079 226 L HA -0.199 4.142 4.340 0.001 0.000 0.210 226 L C 2.344 179.104 176.870 -0.184 0.000 1.081 226 L CA 1.143 55.880 54.840 -0.172 0.000 0.752 226 L CB -0.500 41.464 42.059 -0.159 0.000 0.896 226 L HN 0.184 nan 8.230 nan 0.000 0.433 227 A N -0.019 122.682 122.820 -0.198 0.000 1.969 227 A HA -0.180 4.140 4.320 0.001 0.000 0.218 227 A C 2.118 179.487 177.584 -0.359 0.000 1.169 227 A CA 1.345 53.256 52.037 -0.210 0.000 0.635 227 A CB -0.243 18.634 19.000 -0.205 0.000 0.810 227 A HN 0.325 nan 8.150 nan 0.000 0.445 228 K N -1.279 118.875 120.400 -0.411 0.000 2.487 228 K HA 0.256 4.577 4.320 0.001 0.000 0.192 228 K C 0.912 177.207 176.600 -0.507 0.000 1.027 228 K CA 0.482 56.359 56.287 -0.683 0.000 1.054 228 K CB 0.023 32.328 32.500 -0.326 0.000 0.824 228 K HN 0.631 nan 8.250 nan 0.000 0.510 229 G N 0.515 109.118 108.800 -0.328 0.000 2.144 229 G HA2 -0.251 3.710 3.960 0.001 0.000 0.218 229 G HA3 -0.251 3.710 3.960 0.001 0.000 0.218 229 G C 0.207 175.024 174.900 -0.139 0.000 0.988 229 G CA -0.128 44.851 45.100 -0.201 0.000 0.659 229 G HN 0.435 nan 8.290 nan 0.000 0.522 230 A N 0.041 122.774 122.820 -0.145 0.000 2.346 230 A HA 0.602 4.922 4.320 0.001 0.000 0.252 230 A C 0.694 178.207 177.584 -0.120 0.000 1.089 230 A CA -0.072 51.897 52.037 -0.113 0.000 0.797 230 A CB 0.356 19.289 19.000 -0.111 0.000 1.047 230 A HN 0.351 nan 8.150 nan 0.000 0.494 231 E N 0.559 120.697 120.200 -0.104 0.000 2.383 231 E HA 0.113 4.464 4.350 0.001 0.000 0.264 231 E C 1.472 177.947 176.600 -0.208 0.000 1.050 231 E CA -0.194 56.132 56.400 -0.123 0.000 0.896 231 E CB 0.716 30.370 29.700 -0.077 0.000 0.982 231 E HN 0.358 nan 8.360 nan 0.000 0.424 232 V N 3.602 123.338 119.914 -0.296 0.000 2.252 232 V HA -0.334 3.787 4.120 0.001 0.000 0.249 232 V C 2.196 177.999 176.094 -0.485 0.000 1.056 232 V CA 2.122 64.129 62.300 -0.488 0.000 1.022 232 V CB -0.473 30.786 31.823 -0.939 0.000 0.641 232 V HN 0.644 nan 8.190 nan 0.000 0.445 233 K N -0.445 119.686 120.400 -0.448 0.000 2.057 233 K HA -0.229 4.092 4.320 0.001 0.000 0.207 233 K C 2.295 178.450 176.600 -0.743 0.000 1.049 233 K CA 1.633 57.583 56.287 -0.562 0.000 0.931 233 K CB -0.239 32.060 32.500 -0.335 0.000 0.714 233 K HN 0.575 nan 8.250 nan 0.000 0.440 234 E N 0.763 120.765 120.200 -0.331 0.000 2.058 234 E HA -0.230 4.121 4.350 0.001 0.000 0.194 234 E C 1.932 178.449 176.600 -0.140 0.000 0.997 234 E CA 1.241 57.573 56.400 -0.114 0.000 0.801 234 E CB -0.032 29.647 29.700 -0.035 0.000 0.746 234 E HN 0.317 nan 8.360 nan 0.000 0.450 235 A N 1.038 123.736 122.820 -0.204 0.000 1.873 235 A HA -0.143 4.177 4.320 0.001 0.000 0.215 235 A C 2.179 179.651 177.584 -0.187 0.000 1.186 235 A CA 1.277 53.207 52.037 -0.178 0.000 0.616 235 A CB -0.599 18.275 19.000 -0.210 0.000 0.823 235 A HN 0.312 nan 8.150 nan 0.000 0.442 236 I N -1.471 118.936 120.570 -0.273 0.000 2.163 236 I HA -0.330 3.841 4.170 0.001 0.000 0.243 236 I C 2.448 178.576 176.117 0.018 0.000 1.085 236 I CA 1.661 62.853 61.300 -0.180 0.000 1.347 236 I CB -0.618 37.273 38.000 -0.183 0.000 1.044 236 I HN 0.483 nan 8.210 nan 0.000 0.408 237 Y N 0.781 121.123 120.300 0.070 0.000 2.081 237 Y HA -0.335 4.216 4.550 0.001 0.000 0.280 237 Y C 2.787 178.746 175.900 0.099 0.000 1.163 237 Y CA 0.757 58.911 58.100 0.090 0.000 1.135 237 Y CB -0.753 37.742 38.460 0.059 0.000 0.970 237 Y HN 0.158 nan 8.280 nan 0.000 0.498 238 A N 0.634 123.575 122.820 0.201 0.000 1.892 238 A HA -0.280 4.040 4.320 0.001 0.000 0.218 238 A C 2.417 180.103 177.584 0.169 0.000 1.188 238 A CA 2.265 54.390 52.037 0.148 0.000 0.631 238 A CB -1.322 17.718 19.000 0.067 0.000 0.822 238 A HN 0.497 nan 8.150 nan 0.000 0.447 239 A N -0.564 122.317 122.820 0.102 0.000 1.930 239 A HA -0.124 4.196 4.320 0.001 0.000 0.217 239 A C 2.054 179.883 177.584 0.409 0.000 1.175 239 A CA 2.295 54.398 52.037 0.110 0.000 0.627 239 A CB -0.389 18.429 19.000 -0.302 0.000 0.815 239 A HN 0.479 nan 8.150 nan 0.000 0.443 240 K N 0.376 121.055 120.400 0.465 0.000 2.097 240 K HA -0.151 4.170 4.320 0.001 0.000 0.206 240 K C 1.903 178.666 176.600 0.272 0.000 1.049 240 K CA 1.923 58.458 56.287 0.414 0.000 0.933 240 K CB -0.269 32.434 32.500 0.338 0.000 0.717 240 K HN 0.599 nan 8.250 nan 0.000 0.442 241 E N -1.137 119.215 120.200 0.252 0.000 2.106 241 E HA -0.180 4.171 4.350 0.001 0.000 0.192 241 E C 1.754 178.475 176.600 0.201 0.000 0.984 241 E CA 1.020 57.535 56.400 0.191 0.000 0.806 241 E CB -0.173 29.632 29.700 0.175 0.000 0.750 241 E HN 0.365 nan 8.360 nan 0.000 0.458 242 F N 1.342 121.363 119.950 0.118 0.000 2.039 242 F HA -0.192 4.335 4.527 0.000 0.000 0.294 242 F C 2.035 177.893 175.800 0.097 0.000 1.130 242 F CA 1.827 59.888 58.000 0.103 0.000 1.189 242 F CB -0.266 38.796 39.000 0.104 0.000 0.983 242 F HN 0.024 nan 8.300 nan 0.000 0.471 243 I N -0.724 120.025 120.570 0.298 0.000 2.286 243 I HA -0.230 3.941 4.170 0.001 0.000 0.248 243 I C 2.139 178.264 176.117 0.014 0.000 1.115 243 I CA 1.796 63.173 61.300 0.127 0.000 1.392 243 I CB -1.982 36.140 38.000 0.204 0.000 1.065 243 I HN 0.064 nan 8.210 nan 0.000 0.418 244 T N 1.299 115.882 114.554 0.047 0.000 2.624 244 T HA -0.259 4.092 4.350 0.001 0.000 0.268 244 T C 2.116 176.797 174.700 -0.032 0.000 1.041 244 T CA 2.231 64.338 62.100 0.011 0.000 1.159 244 T CB -0.703 68.185 68.868 0.034 0.000 0.863 244 T HN 0.580 nan 8.240 nan 0.000 0.434 245 A N 1.213 123.993 122.820 -0.066 0.000 1.898 245 A HA 0.211 4.531 4.320 0.001 0.000 0.216 245 A C 2.625 180.119 177.584 -0.150 0.000 1.181 245 A CA 1.804 53.778 52.037 -0.105 0.000 0.620 245 A CB -1.020 17.900 19.000 -0.133 0.000 0.819 245 A HN 0.529 nan 8.150 nan 0.000 0.442 246 A N -0.384 122.289 122.820 -0.245 0.000 1.968 246 A HA 0.037 4.358 4.320 0.001 0.000 0.217 246 A C 2.062 179.565 177.584 -0.136 0.000 1.169 246 A CA 1.339 53.220 52.037 -0.261 0.000 0.638 246 A CB -0.498 18.248 19.000 -0.423 0.000 0.812 246 A HN 0.479 nan 8.150 nan 0.000 0.446 247 I N -0.688 119.831 120.570 -0.085 0.000 2.353 247 I HA -0.189 3.982 4.170 0.001 0.000 0.248 247 I C 2.427 178.541 176.117 -0.004 0.000 1.119 247 I CA 1.419 62.698 61.300 -0.034 0.000 1.417 247 I CB -0.148 37.840 38.000 -0.020 0.000 1.078 247 I HN 0.301 nan 8.210 nan 0.000 0.421 248 K N 0.965 121.357 120.400 -0.013 0.000 2.152 248 K HA -0.179 4.141 4.320 0.001 0.000 0.206 248 K C 1.084 177.702 176.600 0.030 0.000 1.048 248 K CA 1.334 57.624 56.287 0.005 0.000 0.933 248 K CB 0.162 32.658 32.500 -0.006 0.000 0.721 248 K HN 0.242 nan 8.250 nan 0.000 0.447 249 E N 1.090 121.308 120.200 0.031 0.000 2.437 249 E HA 0.010 4.361 4.350 0.001 0.000 0.195 249 E C 0.009 176.712 176.600 0.172 0.000 1.029 249 E CA -0.040 56.406 56.400 0.077 0.000 0.948 249 E CB 0.798 30.525 29.700 0.044 0.000 1.082 249 E HN 0.275 nan 8.360 nan 0.000 0.456 250 S N 0.982 116.766 115.700 0.139 0.000 2.584 250 S HA 0.451 4.921 4.470 0.001 0.000 0.270 250 S C 0.067 174.825 174.600 0.265 0.000 1.346 250 S CA -0.554 57.720 58.200 0.123 0.000 1.018 250 S CB 0.303 63.546 63.200 0.072 0.000 0.899 250 S HN 0.205 nan 8.310 nan 0.000 0.542 251 F N -2.301 117.626 119.950 -0.039 0.000 2.711 251 F HA 0.846 5.373 4.527 -0.000 0.000 0.313 251 F C -3.319 172.017 175.800 -0.772 0.000 1.141 251 F CA -2.608 55.232 58.000 -0.267 0.000 0.941 251 F CB 0.786 39.704 39.000 -0.137 0.000 1.349 251 F HN 0.402 nan 8.300 nan 0.000 0.464 252 P HA 0.412 nan 4.420 nan 0.000 0.290 252 P C -0.300 176.885 177.300 -0.191 0.000 1.275 252 P CA -0.410 62.246 63.100 -0.740 0.000 0.841 252 P CB 2.604 33.952 31.700 -0.588 0.000 1.042 253 L N 0.915 122.005 121.223 -0.221 0.000 2.362 253 L HA 0.127 4.467 4.340 0.001 0.000 0.204 253 L C 1.012 177.814 176.870 -0.114 0.000 1.060 253 L CA 1.035 55.831 54.840 -0.075 0.000 0.827 253 L CB -0.168 41.846 42.059 -0.076 0.000 1.027 253 L HN 0.560 nan 8.230 nan 0.000 0.474 254 N N -2.422 116.147 118.700 -0.218 0.000 3.587 254 N HA -0.030 4.711 4.740 0.001 0.000 0.339 254 N C -0.019 175.310 175.510 -0.302 0.000 1.636 254 N CA -0.574 52.329 53.050 -0.245 0.000 0.788 254 N CB -0.136 38.175 38.487 -0.294 0.000 2.205 254 N HN -0.106 nan 8.380 nan 0.000 0.600 255 Q N -0.771 118.786 119.800 -0.404 0.000 2.444 255 Q HA 0.053 4.394 4.340 0.001 0.000 0.206 255 Q C -0.150 175.512 176.000 -0.564 0.000 0.948 255 Q CA 0.926 56.460 55.803 -0.449 0.000 0.946 255 Q CB -0.277 28.177 28.738 -0.474 0.000 1.027 255 Q HN 0.774 nan 8.270 nan 0.000 0.513 256 Y N -0.647 119.405 120.300 -0.413 0.000 2.498 256 Y HA 0.392 4.942 4.550 0.000 0.000 0.259 256 Y C 0.579 176.271 175.900 -0.346 0.000 1.086 256 Y CA -0.245 57.599 58.100 -0.426 0.000 1.287 256 Y CB 1.623 39.597 38.460 -0.809 0.000 1.146 256 Y HN -0.036 nan 8.280 nan 0.000 0.523 257 V N -0.139 119.629 119.914 -0.243 0.000 2.891 257 V HA 0.779 4.900 4.120 0.001 0.000 0.304 257 V C -0.941 175.017 176.094 -0.228 0.000 1.171 257 V CA -0.587 61.596 62.300 -0.195 0.000 0.943 257 V CB 1.863 33.539 31.823 -0.244 0.000 1.037 257 V HN 0.104 nan 8.190 nan 0.000 0.427 258 G N 6.922 115.626 108.800 -0.161 0.000 2.753 258 G HA2 0.705 4.666 3.960 0.001 0.000 0.282 258 G HA3 0.705 4.666 3.960 0.001 0.000 0.282 258 G C -3.252 171.529 174.900 -0.198 0.000 1.512 258 G CA -1.167 43.709 45.100 -0.372 0.000 1.076 258 G HN 0.552 nan 8.290 nan 0.000 0.545 259 P HA 0.356 nan 4.420 nan 0.000 0.279 259 P C 0.557 177.667 177.300 -0.318 0.000 1.276 259 P CA -0.204 62.790 63.100 -0.177 0.000 0.801 259 P CB 1.214 32.842 31.700 -0.120 0.000 1.127 260 T N -2.902 111.528 114.554 -0.208 0.000 2.874 260 T HA 0.283 4.634 4.350 0.001 0.000 0.281 260 T C 0.039 174.570 174.700 -0.282 0.000 0.994 260 T CA -0.713 61.235 62.100 -0.253 0.000 1.015 260 T CB 0.499 69.203 68.868 -0.274 0.000 1.028 260 T HN 0.383 nan 8.240 nan 0.000 0.523 261 K N 0.742 121.045 120.400 -0.160 0.000 2.300 261 K HA 0.224 4.544 4.320 0.001 0.000 0.264 261 K C 0.258 176.780 176.600 -0.131 0.000 1.083 261 K CA -0.581 55.712 56.287 0.010 0.000 0.958 261 K CB 0.016 32.627 32.500 0.185 0.000 1.318 261 K HN 0.769 nan 8.250 nan 0.000 0.448 262 H N 0.364 119.464 119.070 0.050 0.000 2.421 262 H HA -0.139 4.417 4.556 0.001 0.000 0.298 262 H C 1.718 177.049 175.328 0.006 0.000 1.087 262 H CA 2.116 58.194 56.048 0.051 0.000 1.330 262 H CB 0.349 30.237 29.762 0.209 0.000 1.388 262 H HN 0.635 nan 8.280 nan 0.000 0.526 263 S N -0.084 115.701 115.700 0.142 0.000 2.607 263 S HA 0.140 4.611 4.470 0.001 0.000 0.224 263 S C 2.203 176.808 174.600 0.009 0.000 0.969 263 S CA 0.233 58.491 58.200 0.098 0.000 0.927 263 S CB -0.014 63.246 63.200 0.100 0.000 0.772 263 S HN 0.486 nan 8.310 nan 0.000 0.533 264 A N 2.245 125.019 122.820 -0.077 0.000 1.877 264 A HA 0.018 4.339 4.320 0.001 0.000 0.216 264 A C 2.117 179.648 177.584 -0.087 0.000 1.186 264 A CA 1.539 53.524 52.037 -0.087 0.000 0.620 264 A CB -0.887 18.040 19.000 -0.123 0.000 0.822 264 A HN 0.512 nan 8.150 nan 0.000 0.443 265 L N -0.191 120.937 121.223 -0.159 0.000 2.012 265 L HA -0.142 4.198 4.340 0.001 0.000 0.210 265 L C 2.481 179.366 176.870 0.024 0.000 1.073 265 L CA 2.424 57.226 54.840 -0.064 0.000 0.748 265 L CB -0.650 41.383 42.059 -0.043 0.000 0.891 265 L HN 0.479 nan 8.230 nan 0.000 0.431 266 R N -0.934 119.600 120.500 0.055 0.000 2.073 266 R HA -0.144 4.197 4.340 0.001 0.000 0.234 266 R C 2.258 178.586 176.300 0.047 0.000 1.134 266 R CA 1.885 58.030 56.100 0.075 0.000 0.952 266 R CB -0.276 30.085 30.300 0.102 0.000 0.850 266 R HN 0.430 nan 8.270 nan 0.000 0.433 267 L N 0.221 121.462 121.223 0.031 0.000 2.072 267 L HA -0.029 4.312 4.340 0.001 0.000 0.205 267 L C 1.745 178.624 176.870 0.015 0.000 1.079 267 L CA 1.008 55.861 54.840 0.022 0.000 0.752 267 L CB -1.157 40.911 42.059 0.015 0.000 0.906 267 L HN 0.342 nan 8.230 nan 0.000 0.436 268 N N 0.000 118.705 118.700 0.009 0.000 1.763 268 N HA 0.000 4.741 4.740 0.001 0.000 0.220 268 N CA 0.000 53.055 53.050 0.008 0.000 0.885 268 N CB 0.000 38.487 38.487 0.001 0.000 1.341 268 N HN 0.000 nan 8.380 nan 0.000 0.667