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 1gu9_1_B DATA FIRST_RESID 3 DATA SEQUENCE IEKLKAALPE YAKDIKLNLS SITRSSVLDQ EQLWGTLLAS AAATRNPQVL DATA SEQUENCE ADIGAEATDH LSAAARHAAL GAAAIXGXNN VFYRGRGFLE GRYDDLRPGL DATA SEQUENCE RMNIIANPGI PKANFELWSF AVSAINGCSH CLVAHEHTLR TVGVDREAIF DATA SEQUENCE EALKAAAIVS GVAQALATIE ALS 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.159 176.117 0.070 0.000 1.063 3 I CA 0.000 61.370 61.300 0.117 0.000 1.566 3 I CB 0.000 38.064 38.000 0.107 0.000 1.214 4 E N 2.456 122.701 120.200 0.074 0.000 2.106 4 E HA -0.177 4.173 4.350 0.000 0.000 0.192 4 E C 1.941 178.557 176.600 0.027 0.000 0.984 4 E CA 1.892 58.320 56.400 0.046 0.000 0.806 4 E CB 0.111 29.838 29.700 0.045 0.000 0.750 4 E HN 0.449 nan 8.360 nan 0.000 0.458 5 K N 0.125 120.542 120.400 0.028 0.000 2.103 5 K HA 0.021 4.341 4.320 0.000 0.000 0.204 5 K C 1.958 178.563 176.600 0.007 0.000 1.052 5 K CA 0.954 57.250 56.287 0.015 0.000 0.945 5 K CB -0.474 32.035 32.500 0.015 0.000 0.722 5 K HN 0.185 nan 8.250 nan 0.000 0.443 6 L N 0.599 121.829 121.223 0.013 0.000 1.989 6 L HA -0.238 4.102 4.340 0.000 0.000 0.211 6 L C 2.276 179.139 176.870 -0.012 0.000 1.071 6 L CA 1.854 56.695 54.840 0.001 0.000 0.749 6 L CB -0.450 41.612 42.059 0.004 0.000 0.890 6 L HN 0.148 nan 8.230 nan 0.000 0.431 7 K N 0.088 120.483 120.400 -0.008 0.000 2.074 7 K HA -0.206 4.114 4.320 0.000 0.000 0.209 7 K C 2.176 178.761 176.600 -0.026 0.000 1.048 7 K CA 1.616 57.892 56.287 -0.018 0.000 0.926 7 K CB -0.430 32.066 32.500 -0.008 0.000 0.713 7 K HN 0.332 nan 8.250 nan 0.000 0.444 8 A N 1.308 124.118 122.820 -0.017 0.000 1.933 8 A HA -0.072 4.248 4.320 0.000 0.000 0.218 8 A C 2.362 179.927 177.584 -0.033 0.000 1.175 8 A CA 1.702 53.726 52.037 -0.022 0.000 0.628 8 A CB -0.707 18.286 19.000 -0.011 0.000 0.814 8 A HN 0.336 nan 8.150 nan 0.000 0.444 9 A N -0.341 122.461 122.820 -0.031 0.000 2.015 9 A HA 0.184 4.504 4.320 0.000 0.000 0.219 9 A C 1.100 178.645 177.584 -0.065 0.000 1.163 9 A CA 0.326 52.340 52.037 -0.038 0.000 0.646 9 A CB -0.580 18.405 19.000 -0.025 0.000 0.806 9 A HN 0.467 nan 8.150 nan 0.000 0.448 10 L N 1.588 122.766 121.223 -0.075 0.000 2.485 10 L HA 0.154 4.494 4.340 0.000 0.000 0.275 10 L C -1.807 174.953 176.870 -0.183 0.000 1.207 10 L CA -1.398 53.369 54.840 -0.121 0.000 0.855 10 L CB 0.114 42.114 42.059 -0.099 0.000 1.114 10 L HN 0.241 nan 8.230 nan 0.000 0.485 11 P HA 0.115 nan 4.420 nan 0.000 0.279 11 P C 0.003 177.054 177.300 -0.415 0.000 1.252 11 P CA -0.525 62.303 63.100 -0.452 0.000 0.811 11 P CB 1.221 32.395 31.700 -0.878 0.000 1.035 12 E N 1.063 121.109 120.200 -0.258 0.000 2.171 12 E HA -0.189 4.161 4.350 0.000 0.000 0.197 12 E C 1.586 178.140 176.600 -0.077 0.000 0.997 12 E CA 1.536 57.861 56.400 -0.125 0.000 0.810 12 E CB -0.698 28.976 29.700 -0.044 0.000 0.738 12 E HN 0.623 nan 8.360 nan 0.000 0.467 13 Y N -1.495 118.803 120.300 -0.003 0.000 2.632 13 Y HA 0.357 4.907 4.550 0.000 0.000 0.301 13 Y C 1.198 177.095 175.900 -0.005 0.000 1.172 13 Y CA 0.434 58.531 58.100 -0.004 0.000 1.328 13 Y CB -0.422 38.035 38.460 -0.004 0.000 1.016 13 Y HN -0.070 nan 8.280 nan 0.000 0.529 14 A N 0.381 123.136 122.820 -0.107 0.000 2.631 14 A HA 0.258 4.578 4.320 0.000 0.000 0.294 14 A C 1.810 179.369 177.584 -0.041 0.000 1.156 14 A CA -0.353 51.670 52.037 -0.023 0.000 0.963 14 A CB -0.336 18.606 19.000 -0.097 0.000 1.202 14 A HN 0.357 nan 8.150 nan 0.000 0.523 15 K N 0.611 120.993 120.400 -0.030 0.000 2.074 15 K HA -0.216 4.104 4.320 0.000 0.000 0.209 15 K C 1.048 177.641 176.600 -0.013 0.000 1.048 15 K CA 2.028 58.300 56.287 -0.026 0.000 0.926 15 K CB -0.101 32.391 32.500 -0.013 0.000 0.713 15 K HN 0.488 nan 8.250 nan 0.000 0.444 16 D N 0.666 121.067 120.400 0.002 0.000 2.116 16 D HA -0.201 4.439 4.640 0.000 0.000 0.193 16 D C 1.975 178.270 176.300 -0.009 0.000 0.998 16 D CA 1.563 55.563 54.000 0.001 0.000 0.836 16 D CB -0.181 40.625 40.800 0.010 0.000 0.951 16 D HN 0.335 nan 8.370 nan 0.000 0.449 17 I N 0.988 121.552 120.570 -0.009 0.000 2.226 17 I HA -0.244 3.926 4.170 0.000 0.000 0.245 17 I C 2.555 178.654 176.117 -0.030 0.000 1.100 17 I CA 1.001 62.289 61.300 -0.020 0.000 1.374 17 I CB -0.188 37.803 38.000 -0.016 0.000 1.057 17 I HN -0.063 nan 8.210 nan 0.000 0.413 18 K N 1.434 121.815 120.400 -0.032 0.000 2.009 18 K HA -0.196 4.124 4.320 0.000 0.000 0.210 18 K C 2.199 178.782 176.600 -0.028 0.000 1.049 18 K CA 1.598 57.865 56.287 -0.034 0.000 0.929 18 K CB -0.177 32.299 32.500 -0.039 0.000 0.714 18 K HN 0.234 nan 8.250 nan 0.000 0.440 19 L N 0.805 122.015 121.223 -0.022 0.000 2.042 19 L HA -0.233 4.107 4.340 0.000 0.000 0.210 19 L C 2.059 178.916 176.870 -0.022 0.000 1.076 19 L CA 1.861 56.690 54.840 -0.017 0.000 0.749 19 L CB -0.594 41.459 42.059 -0.011 0.000 0.893 19 L HN 0.335 nan 8.230 nan 0.000 0.432 20 N N -0.440 118.244 118.700 -0.026 0.000 2.188 20 N HA -0.195 4.545 4.740 0.000 0.000 0.184 20 N C 1.706 177.186 175.510 -0.050 0.000 1.018 20 N CA 0.699 53.727 53.050 -0.036 0.000 0.858 20 N CB -0.074 38.390 38.487 -0.038 0.000 0.989 20 N HN 0.130 nan 8.380 nan 0.000 0.426 21 L N 0.777 121.970 121.223 -0.051 0.000 2.027 21 L HA -0.044 4.297 4.340 0.000 0.000 0.206 21 L C 1.967 178.800 176.870 -0.061 0.000 1.074 21 L CA 1.663 56.463 54.840 -0.067 0.000 0.745 21 L CB -0.743 41.281 42.059 -0.058 0.000 0.898 21 L HN -0.000 nan 8.230 nan 0.000 0.433 22 S N -0.979 114.698 115.700 -0.038 0.000 2.370 22 S HA -0.228 4.242 4.470 0.000 0.000 0.226 22 S C 2.123 176.707 174.600 -0.026 0.000 1.033 22 S CA 1.549 59.735 58.200 -0.023 0.000 1.011 22 S CB -0.578 62.615 63.200 -0.012 0.000 0.852 22 S HN 0.671 nan 8.310 nan 0.000 0.457 23 S N 0.860 116.543 115.700 -0.029 0.000 2.368 23 S HA -0.045 4.425 4.470 0.000 0.000 0.224 23 S C 1.824 176.400 174.600 -0.040 0.000 1.029 23 S CA 0.846 59.031 58.200 -0.025 0.000 0.988 23 S CB -0.343 62.846 63.200 -0.019 0.000 0.838 23 S HN 0.353 nan 8.310 nan 0.000 0.462 24 I N 2.037 122.568 120.570 -0.065 0.000 2.493 24 I HA -0.085 4.086 4.170 0.000 0.000 0.254 24 I C 2.447 178.489 176.117 -0.125 0.000 1.160 24 I CA 1.928 63.173 61.300 -0.092 0.000 1.445 24 I CB -0.628 37.303 38.000 -0.117 0.000 1.086 24 I HN 0.599 nan 8.210 nan 0.000 0.433 25 T N -0.955 113.522 114.554 -0.129 0.000 2.896 25 T HA -0.162 4.188 4.350 0.000 0.000 0.263 25 T C 1.901 176.568 174.700 -0.055 0.000 1.050 25 T CA 1.036 63.042 62.100 -0.156 0.000 1.140 25 T CB -0.532 68.261 68.868 -0.126 0.000 0.877 25 T HN 0.525 nan 8.240 nan 0.000 0.457 26 R N 1.396 121.884 120.500 -0.020 0.000 2.297 26 R HA 0.319 4.659 4.340 0.000 0.000 0.197 26 R C 1.279 177.585 176.300 0.011 0.000 0.943 26 R CA 0.065 56.174 56.100 0.014 0.000 1.038 26 R CB -0.259 30.053 30.300 0.019 0.000 0.957 26 R HN 0.296 nan 8.270 nan 0.000 0.484 27 S N 1.015 116.709 115.700 -0.010 0.000 2.573 27 S HA 0.027 4.497 4.470 0.000 0.000 0.277 27 S C 0.881 175.489 174.600 0.013 0.000 1.346 27 S CA -0.033 58.167 58.200 0.000 0.000 1.034 27 S CB 1.058 64.251 63.200 -0.012 0.000 0.879 27 S HN 0.489 nan 8.310 nan 0.000 0.528 28 S N 2.876 118.590 115.700 0.024 0.000 2.629 28 S HA 0.073 4.543 4.470 0.000 0.000 0.236 28 S C 1.332 175.953 174.600 0.034 0.000 1.010 28 S CA 0.217 58.438 58.200 0.035 0.000 0.981 28 S CB 0.223 63.445 63.200 0.038 0.000 0.919 28 S HN 0.753 nan 8.310 nan 0.000 0.514 29 V N 1.468 121.400 119.914 0.030 0.000 2.720 29 V HA 0.269 4.389 4.120 0.000 0.000 0.256 29 V C 0.412 176.526 176.094 0.033 0.000 1.082 29 V CA 1.240 63.560 62.300 0.033 0.000 1.101 29 V CB -0.414 31.434 31.823 0.041 0.000 0.693 29 V HN 0.584 nan 8.190 nan 0.000 0.479 30 L N 0.234 121.478 121.223 0.035 0.000 2.330 30 L HA 0.509 4.849 4.340 0.000 0.000 0.271 30 L C 0.019 176.929 176.870 0.067 0.000 1.013 30 L CA -0.996 53.871 54.840 0.045 0.000 0.816 30 L CB 1.409 43.495 42.059 0.045 0.000 1.287 30 L HN 0.066 nan 8.230 nan 0.000 0.435 31 D N 0.127 120.576 120.400 0.081 0.000 2.346 31 D HA -0.076 4.564 4.640 0.000 0.000 0.236 31 D C 0.664 177.059 176.300 0.158 0.000 1.259 31 D CA 0.250 54.315 54.000 0.108 0.000 0.898 31 D CB 0.589 41.456 40.800 0.112 0.000 1.178 31 D HN 0.410 nan 8.370 nan 0.000 0.457 32 Q N 0.399 120.311 119.800 0.188 0.000 2.172 32 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 32 Q C 1.551 177.756 176.000 0.341 0.000 0.964 32 Q CA 1.434 57.402 55.803 0.276 0.000 0.855 32 Q CB 0.057 28.950 28.738 0.257 0.000 0.918 32 Q HN 0.610 nan 8.270 nan 0.000 0.444 33 E N -0.724 119.647 120.200 0.285 0.000 2.076 33 E HA -0.173 4.177 4.350 0.000 0.000 0.190 33 E C 1.832 178.713 176.600 0.468 0.000 0.979 33 E CA 0.686 57.301 56.400 0.358 0.000 0.807 33 E CB 0.076 29.965 29.700 0.315 0.000 0.761 33 E HN 0.455 nan 8.360 nan 0.000 0.454 34 Q N 0.509 120.517 119.800 0.346 0.000 2.061 34 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 34 Q C 2.345 178.562 176.000 0.362 0.000 0.984 34 Q CA 1.184 57.206 55.803 0.364 0.000 0.846 34 Q CB -0.163 28.663 28.738 0.147 0.000 0.902 34 Q HN 0.324 nan 8.270 nan 0.000 0.421 35 L N -0.386 120.949 121.223 0.187 0.000 1.976 35 L HA -0.177 4.163 4.340 0.000 0.000 0.209 35 L C 1.820 178.603 176.870 -0.146 0.000 1.071 35 L CA 1.954 56.790 54.840 -0.007 0.000 0.746 35 L CB -0.819 41.183 42.059 -0.096 0.000 0.890 35 L HN 0.405 nan 8.230 nan 0.000 0.432 36 W N 0.102 121.409 121.300 0.011 0.000 2.402 36 W HA -0.048 4.612 4.660 0.000 0.000 0.286 36 W C 2.473 178.909 176.519 -0.139 0.000 1.221 36 W CA 1.155 58.463 57.345 -0.063 0.000 1.257 36 W CB -0.774 28.653 29.460 -0.055 0.000 1.120 36 W HN 0.282 nan 8.180 nan 0.000 0.551 37 G N -1.124 107.694 108.800 0.029 0.000 2.443 37 G HA2 -0.176 3.784 3.960 0.000 0.000 0.219 37 G HA3 -0.176 3.784 3.960 0.000 0.000 0.219 37 G C 1.429 175.769 174.900 -0.934 0.000 1.131 37 G CA 1.519 46.214 45.100 -0.675 0.000 0.775 37 G HN 0.177 nan 8.290 nan 0.000 0.547 38 T N 0.962 115.401 114.554 -0.193 0.000 2.937 38 T HA 0.031 4.381 4.350 0.000 0.000 0.260 38 T C 2.230 176.842 174.700 -0.146 0.000 1.051 38 T CA 0.354 62.440 62.100 -0.024 0.000 1.141 38 T CB -0.036 68.949 68.868 0.194 0.000 0.879 38 T HN 0.050 nan 8.240 nan 0.000 0.459 39 L N 0.805 121.901 121.223 -0.212 0.000 2.201 39 L HA 0.115 4.455 4.340 0.000 0.000 0.212 39 L C 2.040 178.807 176.870 -0.171 0.000 1.105 39 L CA 1.024 55.721 54.840 -0.239 0.000 0.775 39 L CB -0.815 40.981 42.059 -0.437 0.000 0.913 39 L HN 0.212 nan 8.230 nan 0.000 0.440 40 L N -0.690 120.424 121.223 -0.183 0.000 2.068 40 L HA 0.061 4.401 4.340 0.000 0.000 0.204 40 L C 2.486 179.245 176.870 -0.184 0.000 1.076 40 L CA 1.790 56.538 54.840 -0.154 0.000 0.753 40 L CB -0.882 41.078 42.059 -0.165 0.000 0.910 40 L HN 0.127 nan 8.230 nan 0.000 0.439 41 A N -1.289 121.368 122.820 -0.271 0.000 1.902 41 A HA -0.168 4.152 4.320 0.000 0.000 0.217 41 A C 2.370 179.883 177.584 -0.119 0.000 1.181 41 A CA 1.974 53.894 52.037 -0.194 0.000 0.623 41 A CB -0.938 17.948 19.000 -0.190 0.000 0.818 41 A HN 0.518 nan 8.150 nan 0.000 0.443 42 S N -0.164 115.468 115.700 -0.113 0.000 2.348 42 S HA -0.052 4.418 4.470 0.000 0.000 0.221 42 S C 2.375 176.928 174.600 -0.080 0.000 1.033 42 S CA 1.239 59.386 58.200 -0.088 0.000 1.010 42 S CB -0.563 62.583 63.200 -0.090 0.000 0.891 42 S HN 0.817 nan 8.310 nan 0.000 0.442 43 A N 1.683 124.452 122.820 -0.085 0.000 1.917 43 A HA -0.052 4.268 4.320 0.000 0.000 0.219 43 A C 2.353 179.905 177.584 -0.053 0.000 1.182 43 A CA 2.003 54.002 52.037 -0.063 0.000 0.633 43 A CB -1.195 17.772 19.000 -0.054 0.000 0.819 43 A HN 0.537 nan 8.150 nan 0.000 0.448 44 A N -0.266 122.517 122.820 -0.061 0.000 1.877 44 A HA 0.158 4.478 4.320 0.000 0.000 0.216 44 A C 2.506 180.064 177.584 -0.043 0.000 1.186 44 A CA 2.156 54.163 52.037 -0.051 0.000 0.620 44 A CB -1.090 17.873 19.000 -0.062 0.000 0.822 44 A HN 1.194 nan 8.150 nan 0.000 0.443 45 A N -0.336 122.455 122.820 -0.049 0.000 2.070 45 A HA -0.071 4.249 4.320 0.000 0.000 0.220 45 A C 2.279 179.842 177.584 -0.035 0.000 1.159 45 A CA 2.285 54.297 52.037 -0.041 0.000 0.656 45 A CB -1.215 17.755 19.000 -0.050 0.000 0.800 45 A HN 0.810 nan 8.150 nan 0.000 0.453 46 T N -4.425 110.107 114.554 -0.037 0.000 3.088 46 T HA 0.007 4.357 4.350 0.000 0.000 0.259 46 T C 0.988 175.675 174.700 -0.022 0.000 1.122 46 T CA 0.610 62.692 62.100 -0.031 0.000 1.095 46 T CB -0.132 68.716 68.868 -0.033 0.000 0.930 46 T HN 0.494 nan 8.240 nan 0.000 0.508 47 R N 0.569 121.056 120.500 -0.022 0.000 4.000 47 R HA -0.141 4.199 4.340 0.000 0.000 0.362 47 R C -0.217 176.075 176.300 -0.013 0.000 1.183 47 R CA 0.834 56.924 56.100 -0.016 0.000 1.011 47 R CB -3.054 27.238 30.300 -0.012 0.000 1.501 47 R HN 0.645 nan 8.270 nan 0.000 0.553 48 N N 1.625 120.316 118.700 -0.015 0.000 2.408 48 N HA 0.120 4.860 4.740 0.000 0.000 0.257 48 N C -1.634 173.870 175.510 -0.010 0.000 1.064 48 N CA -1.566 51.478 53.050 -0.011 0.000 0.952 48 N CB 1.398 39.879 38.487 -0.011 0.000 1.093 48 N HN -0.133 nan 8.380 nan 0.000 0.490 49 P HA -0.176 nan 4.420 nan 0.000 0.214 49 P C 1.291 178.589 177.300 -0.003 0.000 1.163 49 P CA 1.266 64.362 63.100 -0.005 0.000 0.883 49 P CB 0.234 31.932 31.700 -0.004 0.000 0.788 50 Q N -0.105 119.694 119.800 -0.002 0.000 2.096 50 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 50 Q C 1.869 177.870 176.000 0.002 0.000 0.982 50 Q CA 1.698 57.502 55.803 0.001 0.000 0.850 50 Q CB -0.455 28.284 28.738 0.000 0.000 0.901 50 Q HN 0.025 nan 8.270 nan 0.000 0.422 51 V N 0.997 120.909 119.914 -0.003 0.000 2.427 51 V HA -0.228 3.892 4.120 0.000 0.000 0.248 51 V C 2.263 178.356 176.094 -0.001 0.000 1.051 51 V CA 1.309 63.606 62.300 -0.005 0.000 1.048 51 V CB -0.513 31.301 31.823 -0.016 0.000 0.666 51 V HN 0.394 nan 8.190 nan 0.000 0.456 52 L N 0.855 122.074 121.223 -0.006 0.000 2.056 52 L HA 0.003 4.343 4.340 0.000 0.000 0.207 52 L C 2.429 179.303 176.870 0.006 0.000 1.078 52 L CA 2.260 57.096 54.840 -0.006 0.000 0.749 52 L CB -0.990 41.060 42.059 -0.015 0.000 0.901 52 L HN 0.212 nan 8.230 nan 0.000 0.433 53 A N -0.788 122.037 122.820 0.007 0.000 1.877 53 A HA -0.200 4.120 4.320 0.000 0.000 0.216 53 A C 2.032 179.629 177.584 0.023 0.000 1.186 53 A CA 1.856 53.899 52.037 0.011 0.000 0.620 53 A CB -0.788 18.215 19.000 0.006 0.000 0.822 53 A HN 0.525 nan 8.150 nan 0.000 0.443 54 D N 0.038 120.455 120.400 0.029 0.000 2.084 54 D HA -0.116 4.524 4.640 0.000 0.000 0.194 54 D C 1.969 178.321 176.300 0.086 0.000 0.990 54 D CA 1.162 55.190 54.000 0.047 0.000 0.826 54 D CB -0.267 40.558 40.800 0.042 0.000 0.971 54 D HN 0.315 nan 8.370 nan 0.000 0.453 55 I N 1.191 121.819 120.570 0.096 0.000 2.315 55 I HA -0.118 4.052 4.170 0.000 0.000 0.248 55 I C 2.573 178.793 176.117 0.170 0.000 1.117 55 I CA 0.960 62.367 61.300 0.179 0.000 1.404 55 I CB -1.458 36.598 38.000 0.095 0.000 1.071 55 I HN -0.029 nan 8.210 nan 0.000 0.419 56 G N 0.687 109.535 108.800 0.080 0.000 2.422 56 G HA2 -0.184 3.776 3.960 0.000 0.000 0.218 56 G HA3 -0.184 3.776 3.960 0.000 0.000 0.218 56 G C 1.856 176.777 174.900 0.035 0.000 1.146 56 G CA 0.939 46.068 45.100 0.047 0.000 0.769 56 G HN 0.484 nan 8.290 nan 0.000 0.547 57 A N 0.572 123.411 122.820 0.032 0.000 1.897 57 A HA 0.066 4.386 4.320 0.000 0.000 0.215 57 A C 2.090 179.661 177.584 -0.021 0.000 1.181 57 A CA 1.816 53.855 52.037 0.004 0.000 0.620 57 A CB -0.343 18.661 19.000 0.007 0.000 0.821 57 A HN 0.428 nan 8.150 nan 0.000 0.443 58 E N -0.449 119.752 120.200 0.001 0.000 2.482 58 E HA 0.117 4.467 4.350 0.000 0.000 0.196 58 E C 1.624 178.037 176.600 -0.310 0.000 1.047 58 E CA 0.547 56.880 56.400 -0.112 0.000 0.869 58 E CB -0.107 29.585 29.700 -0.013 0.000 0.836 58 E HN 0.562 nan 8.360 nan 0.000 0.520 59 A N -0.015 122.750 122.820 -0.091 0.000 2.132 59 A HA -0.047 4.273 4.320 0.000 0.000 0.213 59 A C 2.193 179.735 177.584 -0.070 0.000 1.154 59 A CA 1.043 53.055 52.037 -0.042 0.000 0.753 59 A CB -0.464 18.638 19.000 0.171 0.000 0.826 59 A HN 0.408 nan 8.150 nan 0.000 0.469 60 T N -1.842 112.662 114.554 -0.083 0.000 2.777 60 T HA -0.115 4.235 4.350 0.000 0.000 0.266 60 T C 0.819 175.441 174.700 -0.130 0.000 1.040 60 T CA 1.515 63.570 62.100 -0.076 0.000 1.141 60 T CB -0.404 68.427 68.868 -0.062 0.000 0.868 60 T HN 0.279 nan 8.240 nan 0.000 0.444 61 D N 0.516 120.780 120.400 -0.227 0.000 2.319 61 D HA 0.101 4.742 4.640 0.000 0.000 0.230 61 D C 1.112 177.079 176.300 -0.555 0.000 1.094 61 D CA 0.298 54.096 54.000 -0.338 0.000 0.856 61 D CB -0.071 40.506 40.800 -0.372 0.000 0.915 61 D HN 0.573 nan 8.370 nan 0.000 0.517 62 H N -1.145 117.749 119.070 -0.294 0.000 3.643 62 H HA 0.293 4.849 4.556 0.000 0.000 0.256 62 H C 0.213 175.481 175.328 -0.099 0.000 1.107 62 H CA 0.060 55.921 56.048 -0.313 0.000 1.175 62 H CB 1.918 31.182 29.762 -0.830 0.000 1.519 62 H HN 0.027 nan 8.280 nan 0.000 0.565 63 L N 1.711 122.957 121.223 0.039 0.000 2.381 63 L HA 0.288 4.628 4.340 0.000 0.000 0.268 63 L C 0.664 177.567 176.870 0.054 0.000 0.997 63 L CA -0.759 54.134 54.840 0.088 0.000 0.818 63 L CB 2.347 44.462 42.059 0.094 0.000 1.310 63 L HN 0.084 nan 8.230 nan 0.000 0.416 64 S N 1.228 116.977 115.700 0.082 0.000 2.634 64 S HA 0.270 4.740 4.470 0.000 0.000 0.254 64 S C 1.052 175.689 174.600 0.062 0.000 1.299 64 S CA 0.155 58.392 58.200 0.063 0.000 0.974 64 S CB 1.026 64.274 63.200 0.080 0.000 1.001 64 S HN 0.715 nan 8.310 nan 0.000 0.584 65 A N 0.744 123.595 122.820 0.051 0.000 1.855 65 A HA 0.333 4.653 4.320 0.000 0.000 0.213 65 A C 2.452 180.089 177.584 0.089 0.000 1.195 65 A CA 1.385 53.454 52.037 0.054 0.000 0.610 65 A CB -1.751 17.266 19.000 0.029 0.000 0.837 65 A HN 1.343 nan 8.150 nan 0.000 0.444 66 A N 0.025 122.890 122.820 0.076 0.000 1.940 66 A HA 0.103 4.423 4.320 0.000 0.000 0.219 66 A C 2.449 180.154 177.584 0.200 0.000 1.176 66 A CA 2.235 54.329 52.037 0.096 0.000 0.631 66 A CB -0.954 18.084 19.000 0.063 0.000 0.814 66 A HN 0.999 nan 8.150 nan 0.000 0.446 67 A N -0.277 122.665 122.820 0.202 0.000 1.841 67 A HA -0.166 4.154 4.320 0.000 0.000 0.214 67 A C 2.245 179.912 177.584 0.138 0.000 1.195 67 A CA 1.700 53.905 52.037 0.280 0.000 0.611 67 A CB -0.605 18.559 19.000 0.273 0.000 0.835 67 A HN 0.533 nan 8.150 nan 0.000 0.443 68 R N -1.356 119.189 120.500 0.075 0.000 2.139 68 R HA -0.242 4.098 4.340 0.000 0.000 0.243 68 R C 2.185 178.513 176.300 0.048 0.000 1.145 68 R CA 1.897 58.002 56.100 0.008 0.000 0.976 68 R CB -0.472 29.847 30.300 0.031 0.000 0.866 68 R HN 0.799 nan 8.270 nan 0.000 0.449 69 H N -0.277 118.818 119.070 0.043 0.000 2.343 69 H HA 0.024 4.581 4.556 0.000 0.000 0.303 69 H C 1.664 177.070 175.328 0.130 0.000 1.068 69 H CA 1.603 57.692 56.048 0.068 0.000 1.359 69 H CB 0.076 29.878 29.762 0.067 0.000 1.402 69 H HN 0.346 nan 8.280 nan 0.000 0.515 70 A N 1.088 124.138 122.820 0.383 0.000 1.930 70 A HA -0.016 4.305 4.320 0.000 0.000 0.217 70 A C 2.666 180.554 177.584 0.507 0.000 1.175 70 A CA 1.504 53.860 52.037 0.532 0.000 0.627 70 A CB -0.874 18.537 19.000 0.685 0.000 0.815 70 A HN 0.539 nan 8.150 nan 0.000 0.443 71 A N -0.039 122.851 122.820 0.117 0.000 1.858 71 A HA -0.040 4.280 4.320 0.000 0.000 0.216 71 A C 2.133 179.649 177.584 -0.114 0.000 1.190 71 A CA 1.504 53.379 52.037 -0.270 0.000 0.617 71 A CB -0.643 17.855 19.000 -0.838 0.000 0.827 71 A HN 0.460 nan 8.150 nan 0.000 0.443 72 L N -0.738 120.427 121.223 -0.097 0.000 2.141 72 L HA -0.079 4.261 4.340 0.000 0.000 0.209 72 L C 2.699 179.546 176.870 -0.038 0.000 1.094 72 L CA 0.886 55.676 54.840 -0.084 0.000 0.763 72 L CB -0.626 41.373 42.059 -0.100 0.000 0.908 72 L HN 0.506 nan 8.230 nan 0.000 0.437 73 G N -0.589 108.218 108.800 0.012 0.000 2.448 73 G HA2 -0.109 3.851 3.960 0.000 0.000 0.218 73 G HA3 -0.109 3.851 3.960 0.000 0.000 0.218 73 G C 1.760 176.788 174.900 0.213 0.000 1.135 73 G CA 0.677 45.832 45.100 0.092 0.000 0.784 73 G HN 0.431 nan 8.290 nan 0.000 0.543 74 A N 1.202 124.136 122.820 0.191 0.000 1.897 74 A HA 0.369 4.690 4.320 0.000 0.000 0.215 74 A C 2.783 180.333 177.584 -0.056 0.000 1.181 74 A CA 1.936 53.921 52.037 -0.088 0.000 0.620 74 A CB -0.685 18.065 19.000 -0.417 0.000 0.821 74 A HN 0.628 nan 8.150 nan 0.000 0.443 75 A N 0.098 122.896 122.820 -0.037 0.000 1.877 75 A HA 0.130 4.450 4.320 0.000 0.000 0.216 75 A C 2.528 180.109 177.584 -0.005 0.000 1.186 75 A CA 2.228 54.244 52.037 -0.036 0.000 0.620 75 A CB -1.114 17.858 19.000 -0.048 0.000 0.822 75 A HN 1.042 nan 8.150 nan 0.000 0.443 76 A N -0.461 122.365 122.820 0.010 0.000 1.883 76 A HA 0.051 4.371 4.320 0.000 0.000 0.217 76 A C 1.514 179.126 177.584 0.047 0.000 1.186 76 A CA 1.166 53.216 52.037 0.022 0.000 0.624 76 A CB -0.507 18.504 19.000 0.018 0.000 0.822 76 A HN 0.559 nan 8.150 nan 0.000 0.444 82 N N 0.924 119.735 118.700 0.185 0.000 2.364 82 N HA -0.020 4.720 4.740 0.000 0.000 0.183 82 N C 1.467 177.008 175.510 0.052 0.000 1.022 82 N CA 0.850 53.975 53.050 0.125 0.000 0.883 82 N CB 0.171 38.703 38.487 0.075 0.000 0.965 82 N HN 0.134 nan 8.380 nan 0.000 0.438 83 V N -0.088 119.853 119.914 0.045 0.000 2.426 83 V HA -0.048 4.072 4.120 0.000 0.000 0.242 83 V C 1.823 177.879 176.094 -0.064 0.000 1.036 83 V CA 0.641 62.935 62.300 -0.010 0.000 1.044 83 V CB -0.515 31.315 31.823 0.011 0.000 0.688 83 V HN 0.108 nan 8.190 nan 0.000 0.462 84 F N 0.514 120.355 119.950 -0.181 0.000 2.075 84 F HA -0.210 4.317 4.527 0.000 0.000 0.297 84 F C 2.288 177.861 175.800 -0.377 0.000 1.113 84 F CA 1.903 59.715 58.000 -0.313 0.000 1.218 84 F CB -0.443 38.287 39.000 -0.450 0.000 0.984 84 F HN 0.162 nan 8.300 nan 0.000 0.472 85 Y N 0.345 120.534 120.300 -0.186 0.000 2.242 85 Y HA -0.124 4.426 4.550 0.000 0.000 0.291 85 Y C 2.740 178.335 175.900 -0.507 0.000 1.137 85 Y CA 1.721 59.554 58.100 -0.444 0.000 1.181 85 Y CB -0.931 37.295 38.460 -0.390 0.000 0.989 85 Y HN 0.047 nan 8.280 nan 0.000 0.527 86 R N 0.225 120.566 120.500 -0.265 0.000 2.083 86 R HA -0.145 4.196 4.340 0.000 0.000 0.237 86 R C 2.485 178.260 176.300 -0.875 0.000 1.137 86 R CA 1.678 57.470 56.100 -0.514 0.000 0.951 86 R CB -0.868 29.193 30.300 -0.398 0.000 0.851 86 R HN 0.419 nan 8.270 nan 0.000 0.434 87 G N 0.578 109.016 108.800 -0.604 0.000 2.421 87 G HA2 -0.309 3.651 3.960 0.000 0.000 0.216 87 G HA3 -0.309 3.651 3.960 0.000 0.000 0.216 87 G C 1.521 176.163 174.900 -0.431 0.000 1.171 87 G CA 0.746 45.566 45.100 -0.468 0.000 0.775 87 G HN 0.361 nan 8.290 nan 0.000 0.543 88 R N 0.428 120.584 120.500 -0.572 0.000 2.105 88 R HA -0.037 4.303 4.340 0.000 0.000 0.239 88 R C 2.649 178.812 176.300 -0.229 0.000 1.135 88 R CA 1.556 57.384 56.100 -0.453 0.000 0.967 88 R CB -0.693 29.225 30.300 -0.636 0.000 0.861 88 R HN 0.317 nan 8.270 nan 0.000 0.442 89 G N -0.329 108.300 108.800 -0.285 0.000 2.470 89 G HA2 -0.199 3.761 3.960 0.000 0.000 0.220 89 G HA3 -0.199 3.761 3.960 0.000 0.000 0.220 89 G C 0.896 175.827 174.900 0.050 0.000 1.121 89 G CA 0.248 45.270 45.100 -0.131 0.000 0.766 89 G HN 0.266 nan 8.290 nan 0.000 0.553 90 F N 0.398 120.314 119.950 -0.055 0.000 2.512 90 F HA 0.302 4.829 4.527 0.000 0.000 0.296 90 F C 1.942 177.731 175.800 -0.018 0.000 1.110 90 F CA -0.445 57.534 58.000 -0.035 0.000 1.446 90 F CB -0.290 38.679 39.000 -0.052 0.000 1.092 90 F HN 0.005 nan 8.300 nan 0.000 0.554 91 L N 0.632 121.955 121.223 0.167 0.000 2.855 91 L HA 0.065 4.405 4.340 0.000 0.000 0.245 91 L C 0.214 177.188 176.870 0.172 0.000 1.276 91 L CA 0.199 55.132 54.840 0.155 0.000 1.118 91 L CB -1.427 40.702 42.059 0.117 0.000 1.444 91 L HN 0.227 nan 8.230 nan 0.000 0.440 92 E N -0.269 120.007 120.200 0.125 0.000 2.539 92 E HA -0.301 4.049 4.350 0.000 0.000 0.253 92 E C 1.341 177.987 176.600 0.078 0.000 1.145 92 E CA 0.268 56.722 56.400 0.090 0.000 0.738 92 E CB -1.602 28.142 29.700 0.072 0.000 1.308 92 E HN 0.811 nan 8.360 nan 0.000 0.409 93 G N -0.089 108.765 108.800 0.090 0.000 2.189 93 G HA2 -0.456 3.504 3.960 0.000 0.000 0.267 93 G HA3 -0.456 3.504 3.960 0.000 0.000 0.267 93 G C 0.863 175.792 174.900 0.048 0.000 0.975 93 G CA 0.760 45.901 45.100 0.068 0.000 0.644 93 G HN 0.420 nan 8.290 nan 0.000 0.537 94 R N -1.110 119.423 120.500 0.055 0.000 2.249 94 R HA -0.021 4.319 4.340 0.000 0.000 0.230 94 R C 1.180 177.258 176.300 -0.369 0.000 1.121 94 R CA 1.538 57.560 56.100 -0.130 0.000 0.997 94 R CB -0.184 30.022 30.300 -0.156 0.000 0.867 94 R HN 0.589 nan 8.270 nan 0.000 0.465 95 Y N -0.801 119.496 120.300 -0.006 0.000 2.612 95 Y HA 0.160 4.710 4.550 0.000 0.000 0.250 95 Y C 0.749 176.656 175.900 0.011 0.000 1.175 95 Y CA -0.674 57.424 58.100 -0.004 0.000 1.205 95 Y CB 0.456 38.895 38.460 -0.034 0.000 1.201 95 Y HN -0.096 nan 8.280 nan 0.000 0.532 96 D N 0.456 120.916 120.400 0.100 0.000 2.310 96 D HA -0.132 4.508 4.640 0.000 0.000 0.212 96 D C 1.222 177.573 176.300 0.085 0.000 0.965 96 D CA 1.390 55.447 54.000 0.095 0.000 0.879 96 D CB -0.063 40.780 40.800 0.072 0.000 0.921 96 D HN 0.532 nan 8.370 nan 0.000 0.510 97 D N -0.375 120.057 120.400 0.054 0.000 2.349 97 D HA -0.022 4.618 4.640 0.000 0.000 0.214 97 D C 0.539 176.873 176.300 0.057 0.000 1.063 97 D CA -0.124 53.903 54.000 0.045 0.000 0.847 97 D CB -0.184 40.624 40.800 0.014 0.000 0.933 97 D HN 0.148 nan 8.370 nan 0.000 0.513 98 L N 0.761 122.037 121.223 0.089 0.000 2.334 98 L HA 0.354 4.694 4.340 0.000 0.000 0.277 98 L C 0.798 177.738 176.870 0.117 0.000 1.075 98 L CA -1.051 53.851 54.840 0.102 0.000 0.804 98 L CB 1.665 43.811 42.059 0.145 0.000 1.174 98 L HN -0.117 nan 8.230 nan 0.000 0.438 99 R N 3.596 124.146 120.500 0.084 0.000 2.316 99 R HA 0.182 4.522 4.340 0.000 0.000 0.314 99 R C -1.651 174.679 176.300 0.050 0.000 1.069 99 R CA -1.048 55.091 56.100 0.065 0.000 0.959 99 R CB 0.878 31.201 30.300 0.039 0.000 0.987 99 R HN 0.388 nan 8.270 nan 0.000 0.446 100 P HA -0.021 nan 4.420 nan 0.000 0.216 100 P C 0.383 177.575 177.300 -0.180 0.000 1.150 100 P CA 1.371 64.384 63.100 -0.144 0.000 0.837 100 P CB 0.188 31.689 31.700 -0.332 0.000 0.786 101 G N -0.768 107.970 108.800 -0.103 0.000 2.283 101 G HA2 -0.252 3.708 3.960 0.000 0.000 0.280 101 G HA3 -0.252 3.708 3.960 0.000 0.000 0.280 101 G C -0.193 174.633 174.900 -0.123 0.000 1.029 101 G CA -0.076 44.974 45.100 -0.082 0.000 0.840 101 G HN 0.317 nan 8.290 nan 0.000 0.505 102 L N 0.391 121.507 121.223 -0.178 0.000 2.313 102 L HA 0.531 4.871 4.340 0.000 0.000 0.283 102 L C 0.638 177.452 176.870 -0.094 0.000 1.013 102 L CA -1.228 53.501 54.840 -0.185 0.000 0.816 102 L CB 1.256 43.105 42.059 -0.349 0.000 1.236 102 L HN 0.010 nan 8.230 nan 0.000 0.419 103 R N 5.410 125.876 120.500 -0.055 0.000 2.438 103 R HA 0.335 4.675 4.340 0.000 0.000 0.287 103 R C 0.119 176.424 176.300 0.008 0.000 1.077 103 R CA -0.058 56.033 56.100 -0.016 0.000 1.034 103 R CB 0.987 31.282 30.300 -0.008 0.000 0.993 103 R HN 0.746 nan 8.270 nan 0.000 0.459 104 M N -0.124 119.497 119.600 0.035 0.000 3.859 104 M HA 0.226 4.706 4.480 0.000 0.000 0.494 104 M C 0.083 176.425 176.300 0.070 0.000 1.804 104 M CA -0.451 54.894 55.300 0.074 0.000 0.670 104 M CB 0.318 32.988 32.600 0.117 0.000 1.466 104 M HN 0.226 nan 8.290 nan 0.000 0.548 105 N N 2.221 120.944 118.700 0.039 0.000 2.192 105 N HA -0.138 4.602 4.740 0.000 0.000 0.188 105 N C 1.490 176.993 175.510 -0.011 0.000 1.013 105 N CA 1.768 54.829 53.050 0.017 0.000 0.863 105 N CB -0.021 38.472 38.487 0.009 0.000 0.990 105 N HN 0.729 nan 8.380 nan 0.000 0.430 106 I N -0.113 120.454 120.570 -0.004 0.000 2.315 106 I HA -0.259 3.911 4.170 0.000 0.000 0.251 106 I C 1.619 177.576 176.117 -0.265 0.000 1.125 106 I CA 1.112 62.363 61.300 -0.082 0.000 1.392 106 I CB -0.065 37.940 38.000 0.009 0.000 1.065 106 I HN 0.248 nan 8.210 nan 0.000 0.424 107 I N 0.789 121.318 120.570 -0.069 0.000 2.286 107 I HA -0.243 3.927 4.170 0.000 0.000 0.248 107 I C 2.517 178.589 176.117 -0.075 0.000 1.115 107 I CA 1.335 62.641 61.300 0.010 0.000 1.392 107 I CB -0.419 37.734 38.000 0.256 0.000 1.065 107 I HN 0.292 nan 8.210 nan 0.000 0.418 108 A N -0.104 122.688 122.820 -0.047 0.000 2.132 108 A HA 0.062 4.382 4.320 0.000 0.000 0.213 108 A C 0.724 178.259 177.584 -0.083 0.000 1.154 108 A CA 0.623 52.638 52.037 -0.036 0.000 0.753 108 A CB -0.028 18.970 19.000 -0.004 0.000 0.826 108 A HN 0.403 nan 8.150 nan 0.000 0.469 109 N N -0.048 118.572 118.700 -0.134 0.000 2.726 109 N HA 0.163 4.903 4.740 0.000 0.000 0.253 109 N C -2.574 172.820 175.510 -0.194 0.000 1.530 109 N CA -0.734 52.240 53.050 -0.127 0.000 0.772 109 N CB 1.168 39.613 38.487 -0.070 0.000 1.220 109 N HN 0.200 nan 8.380 nan 0.000 0.508 110 P HA 0.020 nan 4.420 nan 0.000 0.229 110 P C 0.917 178.158 177.300 -0.098 0.000 1.160 110 P CA 1.011 63.869 63.100 -0.404 0.000 0.777 110 P CB 0.491 31.749 31.700 -0.736 0.000 0.814 111 G N 0.731 109.488 108.800 -0.072 0.000 2.132 111 G HA2 -0.195 3.765 3.960 0.000 0.000 0.234 111 G HA3 -0.195 3.765 3.960 0.000 0.000 0.234 111 G C 0.077 174.985 174.900 0.013 0.000 0.989 111 G CA 0.244 45.327 45.100 -0.028 0.000 0.676 111 G HN 0.601 nan 8.290 nan 0.000 0.522 112 I N -4.423 116.156 120.570 0.015 0.000 3.066 112 I HA 0.695 4.865 4.170 0.000 0.000 0.307 112 I C -2.743 173.379 176.117 0.008 0.000 1.366 112 I CA -2.956 58.370 61.300 0.044 0.000 0.972 112 I CB 1.144 39.218 38.000 0.122 0.000 1.307 112 I HN -0.123 nan 8.210 nan 0.000 0.470 113 P HA 0.173 nan 4.420 nan 0.000 0.266 113 P C -0.062 177.224 177.300 -0.023 0.000 1.195 113 P CA -0.154 62.937 63.100 -0.015 0.000 0.768 113 P CB 0.623 32.313 31.700 -0.017 0.000 0.838 114 K N 2.389 122.779 120.400 -0.017 0.000 2.113 114 K HA -0.239 4.081 4.320 0.000 0.000 0.208 114 K C 1.951 178.542 176.600 -0.014 0.000 1.047 114 K CA 1.758 58.053 56.287 0.012 0.000 0.928 114 K CB -0.584 31.930 32.500 0.023 0.000 0.716 114 K HN 0.497 nan 8.250 nan 0.000 0.446 115 A N 2.220 125.000 122.820 -0.067 0.000 1.882 115 A HA -0.350 3.970 4.320 0.000 0.000 0.220 115 A C 1.858 179.289 177.584 -0.255 0.000 1.253 115 A CA 2.419 54.381 52.037 -0.125 0.000 0.664 115 A CB -1.158 17.774 19.000 -0.115 0.000 0.838 115 A HN 0.462 nan 8.150 nan 0.000 0.460 116 N N -1.991 116.478 118.700 -0.386 0.000 2.166 116 N HA -0.144 4.596 4.740 0.000 0.000 0.186 116 N C 1.631 176.424 175.510 -1.194 0.000 1.019 116 N CA 1.323 53.831 53.050 -0.904 0.000 0.856 116 N CB -0.244 37.644 38.487 -0.998 0.000 0.993 116 N HN 0.530 nan 8.380 nan 0.000 0.426 117 F N 2.694 122.250 119.950 -0.657 0.000 2.095 117 F HA -0.151 4.376 4.527 0.000 0.000 0.298 117 F C 2.373 178.059 175.800 -0.190 0.000 1.104 117 F CA 1.374 59.226 58.000 -0.247 0.000 1.232 117 F CB -0.107 38.870 39.000 -0.039 0.000 0.987 117 F HN -0.060 nan 8.300 nan 0.000 0.475 118 E N 0.189 120.326 120.200 -0.106 0.000 2.160 118 E HA -0.222 4.128 4.350 0.000 0.000 0.195 118 E C 2.235 178.726 176.600 -0.181 0.000 0.991 118 E CA 1.147 57.467 56.400 -0.134 0.000 0.810 118 E CB -0.780 28.926 29.700 0.009 0.000 0.742 118 E HN 0.423 nan 8.360 nan 0.000 0.466 119 L N -0.035 121.027 121.223 -0.268 0.000 2.093 119 L HA -0.112 4.228 4.340 0.000 0.000 0.208 119 L C 1.981 178.856 176.870 0.008 0.000 1.085 119 L CA 1.348 56.082 54.840 -0.176 0.000 0.755 119 L CB -0.378 41.478 42.059 -0.338 0.000 0.904 119 L HN 0.140 nan 8.230 nan 0.000 0.435 120 W N -0.954 120.286 121.300 -0.100 0.000 2.476 120 W HA 0.064 4.724 4.660 0.000 0.000 0.281 120 W C 2.660 179.027 176.519 -0.254 0.000 1.230 120 W CA 0.784 58.038 57.345 -0.152 0.000 1.287 120 W CB -1.525 27.832 29.460 -0.171 0.000 1.108 120 W HN 0.161 nan 8.180 nan 0.000 0.567 121 S N 0.594 116.147 115.700 -0.245 0.000 2.368 121 S HA -0.164 4.306 4.470 0.000 0.000 0.224 121 S C 1.614 176.084 174.600 -0.216 0.000 1.029 121 S CA 1.298 59.238 58.200 -0.434 0.000 0.988 121 S CB -0.797 61.840 63.200 -0.938 0.000 0.838 121 S HN 0.206 nan 8.310 nan 0.000 0.462 122 F N 2.804 122.619 119.950 -0.225 0.000 2.102 122 F HA -0.109 4.418 4.527 0.000 0.000 0.298 122 F C 2.320 178.109 175.800 -0.017 0.000 1.105 122 F CA 1.152 59.128 58.000 -0.040 0.000 1.239 122 F CB -0.815 38.181 39.000 -0.007 0.000 0.991 122 F HN 0.169 nan 8.300 nan 0.000 0.474 123 A N 0.043 122.863 122.820 -0.001 0.000 1.908 123 A HA -0.155 4.165 4.320 0.000 0.000 0.218 123 A C 2.283 179.774 177.584 -0.155 0.000 1.181 123 A CA 2.185 54.163 52.037 -0.097 0.000 0.627 123 A CB -1.443 17.601 19.000 0.074 0.000 0.818 123 A HN 0.314 nan 8.150 nan 0.000 0.445 124 V N 0.942 120.793 119.914 -0.105 0.000 2.427 124 V HA -0.220 3.901 4.120 0.000 0.000 0.248 124 V C 2.932 178.965 176.094 -0.101 0.000 1.051 124 V CA 2.225 64.469 62.300 -0.093 0.000 1.048 124 V CB -0.950 30.828 31.823 -0.075 0.000 0.666 124 V HN 0.816 nan 8.190 nan 0.000 0.456 125 S N 1.134 116.766 115.700 -0.113 0.000 2.419 125 S HA -0.125 4.345 4.470 0.000 0.000 0.233 125 S C 2.021 176.535 174.600 -0.143 0.000 1.016 125 S CA 1.282 59.437 58.200 -0.075 0.000 0.974 125 S CB -0.420 62.780 63.200 -0.000 0.000 0.786 125 S HN 0.565 nan 8.310 nan 0.000 0.492 126 A N 2.210 124.872 122.820 -0.263 0.000 1.897 126 A HA 0.166 4.487 4.320 0.000 0.000 0.215 126 A C 2.237 179.737 177.584 -0.139 0.000 1.181 126 A CA 1.152 53.038 52.037 -0.251 0.000 0.620 126 A CB -0.582 18.198 19.000 -0.365 0.000 0.821 126 A HN 0.505 nan 8.150 nan 0.000 0.443 127 I N 0.738 121.235 120.570 -0.121 0.000 2.179 127 I HA -0.196 3.974 4.170 0.000 0.000 0.242 127 I C 1.519 177.606 176.117 -0.050 0.000 1.088 127 I CA 1.365 62.619 61.300 -0.078 0.000 1.357 127 I CB -1.327 36.630 38.000 -0.071 0.000 1.051 127 I HN 0.323 nan 8.210 nan 0.000 0.409 128 N N 0.847 119.522 118.700 -0.043 0.000 2.457 128 N HA -0.024 4.716 4.740 0.000 0.000 0.180 128 N C 1.217 176.721 175.510 -0.008 0.000 1.050 128 N CA 1.034 54.073 53.050 -0.018 0.000 0.906 128 N CB 0.003 38.486 38.487 -0.006 0.000 0.968 128 N HN 0.473 nan 8.380 nan 0.000 0.445 129 G N 0.998 109.786 108.800 -0.020 0.000 2.341 129 G HA2 -0.246 3.714 3.960 0.000 0.000 0.278 129 G HA3 -0.246 3.714 3.960 0.000 0.000 0.278 129 G C -0.228 174.680 174.900 0.013 0.000 1.111 129 G CA 0.123 45.221 45.100 -0.003 0.000 0.982 129 G HN 0.468 nan 8.290 nan 0.000 0.502 130 C N 1.840 121.145 119.300 0.008 0.000 2.264 130 C HA 0.734 5.194 4.460 0.000 0.000 0.322 130 C C 2.117 177.131 174.990 0.040 0.000 1.210 130 C CA 0.447 59.478 59.018 0.022 0.000 1.539 130 C CB -0.110 27.661 27.740 0.051 0.000 2.167 130 C HN 1.206 nan 8.230 nan 0.000 0.463 131 S N 3.179 118.906 115.700 0.045 0.000 2.370 131 S HA -0.282 4.188 4.470 0.000 0.000 0.226 131 S C 1.684 176.320 174.600 0.059 0.000 1.033 131 S CA 2.036 60.268 58.200 0.054 0.000 1.011 131 S CB -0.865 62.374 63.200 0.066 0.000 0.852 131 S HN 0.998 nan 8.310 nan 0.000 0.457 132 H N 0.525 119.577 119.070 -0.030 0.000 2.319 132 H HA -0.082 4.475 4.556 0.000 0.000 0.299 132 H C 2.019 177.296 175.328 -0.086 0.000 1.092 132 H CA 2.281 58.294 56.048 -0.059 0.000 1.302 132 H CB -0.715 29.009 29.762 -0.063 0.000 1.373 132 H HN 0.512 nan 8.280 nan 0.000 0.497 133 C N -0.212 119.164 119.300 0.126 0.000 2.457 133 C HA -0.022 4.438 4.460 0.000 0.000 0.278 133 C C 2.760 177.802 174.990 0.087 0.000 1.309 133 C CA 0.522 59.579 59.018 0.065 0.000 1.735 133 C CB -1.076 26.797 27.740 0.222 0.000 1.992 133 C HN 0.610 nan 8.230 nan 0.000 0.493 134 L N 1.053 122.332 121.223 0.094 0.000 1.989 134 L HA -0.136 4.204 4.340 0.000 0.000 0.211 134 L C 2.534 179.535 176.870 0.218 0.000 1.071 134 L CA 2.008 56.928 54.840 0.132 0.000 0.749 134 L CB -0.646 41.425 42.059 0.020 0.000 0.890 134 L HN 0.199 nan 8.230 nan 0.000 0.431 135 V N -0.280 119.675 119.914 0.069 0.000 2.343 135 V HA -0.291 3.829 4.120 0.000 0.000 0.247 135 V C 2.726 178.799 176.094 -0.035 0.000 1.051 135 V CA 1.604 63.916 62.300 0.020 0.000 1.036 135 V CB -1.336 30.447 31.823 -0.066 0.000 0.654 135 V HN 0.609 nan 8.190 nan 0.000 0.451 136 A N -0.485 122.225 122.820 -0.185 0.000 1.865 136 A HA -0.283 4.037 4.320 0.000 0.000 0.217 136 A C 2.004 179.509 177.584 -0.132 0.000 1.191 136 A CA 2.318 54.198 52.037 -0.260 0.000 0.623 136 A CB -0.933 17.761 19.000 -0.511 0.000 0.826 136 A HN 0.712 nan 8.150 nan 0.000 0.444 137 H N -1.311 117.806 119.070 0.078 0.000 2.423 137 H HA -0.058 4.498 4.556 0.000 0.000 0.297 137 H C 2.151 177.519 175.328 0.066 0.000 1.075 137 H CA 1.045 57.156 56.048 0.106 0.000 1.342 137 H CB 0.199 30.064 29.762 0.171 0.000 1.395 137 H HN 0.510 nan 8.280 nan 0.000 0.530 138 E N 0.711 121.030 120.200 0.199 0.000 2.072 138 E HA -0.215 4.135 4.350 0.000 0.000 0.191 138 E C 1.798 178.406 176.600 0.013 0.000 0.985 138 E CA 1.168 57.556 56.400 -0.021 0.000 0.801 138 E CB -0.041 29.699 29.700 0.066 0.000 0.750 138 E HN 0.565 nan 8.360 nan 0.000 0.452 139 H N -0.044 119.003 119.070 -0.038 0.000 2.389 139 H HA -0.005 4.551 4.556 0.000 0.000 0.299 139 H C 1.865 177.167 175.328 -0.043 0.000 1.081 139 H CA 2.258 58.276 56.048 -0.050 0.000 1.345 139 H CB -0.130 29.596 29.762 -0.060 0.000 1.393 139 H HN 0.072 nan 8.280 nan 0.000 0.520 140 T N 0.691 115.238 114.554 -0.013 0.000 2.777 140 T HA -0.088 4.262 4.350 0.000 0.000 0.266 140 T C 1.938 176.593 174.700 -0.076 0.000 1.040 140 T CA 0.893 62.964 62.100 -0.048 0.000 1.141 140 T CB -0.212 68.689 68.868 0.054 0.000 0.868 140 T HN 0.092 nan 8.240 nan 0.000 0.444 141 L N 1.494 122.676 121.223 -0.070 0.000 2.012 141 L HA -0.048 4.292 4.340 0.000 0.000 0.210 141 L C 2.578 179.372 176.870 -0.126 0.000 1.073 141 L CA 1.658 56.431 54.840 -0.112 0.000 0.748 141 L CB -0.879 41.073 42.059 -0.179 0.000 0.891 141 L HN 0.150 nan 8.230 nan 0.000 0.431 142 R N -1.090 119.324 120.500 -0.143 0.000 2.073 142 R HA -0.104 4.236 4.340 0.000 0.000 0.234 142 R C 2.078 178.284 176.300 -0.157 0.000 1.134 142 R CA 1.730 57.745 56.100 -0.142 0.000 0.952 142 R CB -1.362 28.854 30.300 -0.140 0.000 0.850 142 R HN 0.360 nan 8.270 nan 0.000 0.433 143 T N 1.552 115.975 114.554 -0.218 0.000 2.699 143 T HA -0.109 4.241 4.350 0.000 0.000 0.268 143 T C 1.611 176.242 174.700 -0.114 0.000 1.036 143 T CA 1.776 63.762 62.100 -0.191 0.000 1.147 143 T CB -0.240 68.498 68.868 -0.217 0.000 0.862 143 T HN 0.305 nan 8.240 nan 0.000 0.446 144 V N -0.875 118.981 119.914 -0.097 0.000 3.337 144 V HA 0.653 4.773 4.120 0.000 0.000 0.343 144 V C 1.290 177.344 176.094 -0.067 0.000 1.302 144 V CA 0.089 62.347 62.300 -0.070 0.000 1.268 144 V CB -0.954 30.835 31.823 -0.056 0.000 1.185 144 V HN 0.571 nan 8.190 nan 0.000 0.447 145 G N -0.151 108.605 108.800 -0.073 0.000 2.136 145 G HA2 -0.206 3.755 3.960 0.000 0.000 0.242 145 G HA3 -0.206 3.755 3.960 0.000 0.000 0.242 145 G C 0.013 174.874 174.900 -0.064 0.000 0.989 145 G CA 0.049 45.111 45.100 -0.063 0.000 0.682 145 G HN 0.918 nan 8.290 nan 0.000 0.522 146 V N 1.044 120.910 119.914 -0.080 0.000 2.461 146 V HA 0.369 4.489 4.120 0.000 0.000 0.275 146 V C 0.788 176.835 176.094 -0.079 0.000 1.047 146 V CA -0.779 61.471 62.300 -0.083 0.000 0.955 146 V CB 1.473 33.229 31.823 -0.111 0.000 0.988 146 V HN 0.304 nan 8.190 nan 0.000 0.471 147 D N 3.130 123.494 120.400 -0.059 0.000 2.400 147 D HA 0.101 4.741 4.640 0.000 0.000 0.238 147 D C 1.351 177.620 176.300 -0.051 0.000 1.157 147 D CA -0.062 53.910 54.000 -0.047 0.000 0.889 147 D CB 0.858 41.641 40.800 -0.028 0.000 1.199 147 D HN 0.470 nan 8.370 nan 0.000 0.436 148 R N 1.633 122.106 120.500 -0.044 0.000 2.075 148 R HA -0.113 4.227 4.340 0.000 0.000 0.232 148 R C 1.744 178.052 176.300 0.015 0.000 1.126 148 R CA 0.924 57.003 56.100 -0.036 0.000 0.963 148 R CB -0.262 30.008 30.300 -0.050 0.000 0.858 148 R HN 0.505 nan 8.270 nan 0.000 0.435 149 E N 1.691 121.899 120.200 0.014 0.000 2.160 149 E HA -0.210 4.140 4.350 0.000 0.000 0.195 149 E C 1.961 178.621 176.600 0.100 0.000 0.991 149 E CA 1.550 57.991 56.400 0.069 0.000 0.810 149 E CB -0.330 29.392 29.700 0.036 0.000 0.742 149 E HN 0.447 nan 8.360 nan 0.000 0.466 150 A N 1.751 124.594 122.820 0.039 0.000 1.872 150 A HA -0.029 4.291 4.320 0.000 0.000 0.214 150 A C 2.418 180.012 177.584 0.017 0.000 1.187 150 A CA 0.925 52.975 52.037 0.021 0.000 0.614 150 A CB -0.616 18.373 19.000 -0.018 0.000 0.826 150 A HN 0.163 nan 8.150 nan 0.000 0.442 151 I N -1.738 118.811 120.570 -0.036 0.000 2.163 151 I HA -0.254 3.916 4.170 0.000 0.000 0.243 151 I C 2.372 178.534 176.117 0.074 0.000 1.085 151 I CA 1.711 62.928 61.300 -0.139 0.000 1.347 151 I CB -0.389 37.427 38.000 -0.307 0.000 1.044 151 I HN 0.409 nan 8.210 nan 0.000 0.408 152 F N 1.953 121.896 119.950 -0.011 0.000 2.126 152 F HA -0.263 4.264 4.527 0.000 0.000 0.299 152 F C 2.449 178.291 175.800 0.070 0.000 1.096 152 F CA 2.037 60.071 58.000 0.056 0.000 1.255 152 F CB -0.244 38.772 39.000 0.026 0.000 0.997 152 F HN 0.013 nan 8.300 nan 0.000 0.479 153 E N 0.275 120.531 120.200 0.093 0.000 2.110 153 E HA -0.135 4.215 4.350 0.000 0.000 0.193 153 E C 2.164 178.749 176.600 -0.026 0.000 0.988 153 E CA 1.292 57.687 56.400 -0.008 0.000 0.804 153 E CB -0.440 29.286 29.700 0.043 0.000 0.745 153 E HN 0.390 nan 8.360 nan 0.000 0.458 154 A N 0.371 123.225 122.820 0.055 0.000 1.898 154 A HA -0.122 4.198 4.320 0.000 0.000 0.216 154 A C 2.150 179.787 177.584 0.089 0.000 1.181 154 A CA 1.400 53.504 52.037 0.111 0.000 0.620 154 A CB -0.809 18.328 19.000 0.227 0.000 0.819 154 A HN 0.385 nan 8.150 nan 0.000 0.442 155 L N 0.151 121.458 121.223 0.139 0.000 2.012 155 L HA -0.197 4.143 4.340 0.000 0.000 0.210 155 L C 2.218 179.003 176.870 -0.142 0.000 1.073 155 L CA 2.360 57.203 54.840 0.005 0.000 0.748 155 L CB -0.540 41.536 42.059 0.028 0.000 0.891 155 L HN 0.366 nan 8.230 nan 0.000 0.431 156 K N -0.525 119.729 120.400 -0.243 0.000 2.026 156 K HA -0.091 4.229 4.320 0.000 0.000 0.208 156 K C 2.088 178.600 176.600 -0.147 0.000 1.048 156 K CA 1.346 57.487 56.287 -0.242 0.000 0.929 156 K CB -0.481 31.842 32.500 -0.295 0.000 0.713 156 K HN 0.476 nan 8.250 nan 0.000 0.439 157 A N 1.793 124.543 122.820 -0.116 0.000 1.933 157 A HA -0.131 4.189 4.320 0.000 0.000 0.218 157 A C 2.423 179.947 177.584 -0.100 0.000 1.175 157 A CA 1.872 53.844 52.037 -0.108 0.000 0.628 157 A CB -0.675 18.267 19.000 -0.097 0.000 0.814 157 A HN 0.343 nan 8.150 nan 0.000 0.444 158 A N -0.132 122.638 122.820 -0.084 0.000 1.877 158 A HA 0.138 4.458 4.320 0.000 0.000 0.216 158 A C 2.514 180.044 177.584 -0.091 0.000 1.186 158 A CA 2.188 54.173 52.037 -0.087 0.000 0.620 158 A CB -1.023 17.918 19.000 -0.099 0.000 0.822 158 A HN 1.064 nan 8.150 nan 0.000 0.443 159 A N -0.155 122.606 122.820 -0.098 0.000 1.898 159 A HA -0.040 4.280 4.320 0.000 0.000 0.216 159 A C 2.106 179.646 177.584 -0.074 0.000 1.181 159 A CA 1.472 53.458 52.037 -0.085 0.000 0.620 159 A CB -0.604 18.342 19.000 -0.091 0.000 0.819 159 A HN 0.499 nan 8.150 nan 0.000 0.442 160 I N -0.507 120.013 120.570 -0.083 0.000 2.226 160 I HA -0.197 3.973 4.170 0.000 0.000 0.245 160 I C 2.282 178.356 176.117 -0.072 0.000 1.100 160 I CA 0.978 62.233 61.300 -0.075 0.000 1.374 160 I CB -0.330 37.618 38.000 -0.086 0.000 1.057 160 I HN 0.133 nan 8.210 nan 0.000 0.413 161 V N 0.031 119.895 119.914 -0.083 0.000 2.407 161 V HA -0.289 3.831 4.120 0.000 0.000 0.248 161 V C 2.635 178.694 176.094 -0.059 0.000 1.055 161 V CA 2.205 64.458 62.300 -0.079 0.000 1.049 161 V CB -0.493 31.274 31.823 -0.093 0.000 0.662 161 V HN 0.504 nan 8.190 nan 0.000 0.455 162 S N 0.509 116.174 115.700 -0.057 0.000 2.383 162 S HA -0.111 4.359 4.470 0.000 0.000 0.227 162 S C 2.071 176.652 174.600 -0.032 0.000 1.026 162 S CA 1.712 59.886 58.200 -0.044 0.000 0.981 162 S CB -0.503 62.669 63.200 -0.047 0.000 0.818 162 S HN 0.614 nan 8.310 nan 0.000 0.472 163 G N 0.617 109.398 108.800 -0.033 0.000 2.422 163 G HA2 -0.092 3.868 3.960 0.000 0.000 0.218 163 G HA3 -0.092 3.868 3.960 0.000 0.000 0.218 163 G C 1.457 176.348 174.900 -0.015 0.000 1.140 163 G CA 0.971 46.060 45.100 -0.019 0.000 0.775 163 G HN 0.471 nan 8.290 nan 0.000 0.545 164 V N 1.439 121.337 119.914 -0.028 0.000 2.358 164 V HA -0.102 4.018 4.120 0.000 0.000 0.246 164 V C 3.308 179.391 176.094 -0.018 0.000 1.047 164 V CA 1.941 64.225 62.300 -0.027 0.000 1.035 164 V CB -0.755 31.044 31.823 -0.040 0.000 0.658 164 V HN 0.461 nan 8.190 nan 0.000 0.452 165 A N -0.266 122.541 122.820 -0.021 0.000 1.883 165 A HA -0.319 4.001 4.320 0.000 0.000 0.217 165 A C 2.187 179.769 177.584 -0.003 0.000 1.186 165 A CA 2.320 54.348 52.037 -0.015 0.000 0.624 165 A CB -0.615 18.373 19.000 -0.020 0.000 0.822 165 A HN 0.547 nan 8.150 nan 0.000 0.444 166 Q N 0.052 119.853 119.800 0.001 0.000 2.030 166 Q HA -0.097 4.243 4.340 0.000 0.000 0.204 166 Q C 2.066 178.085 176.000 0.033 0.000 0.986 166 Q CA 2.616 58.427 55.803 0.014 0.000 0.843 166 Q CB -0.764 27.983 28.738 0.014 0.000 0.904 166 Q HN 0.545 nan 8.270 nan 0.000 0.420 167 A N -0.126 122.715 122.820 0.036 0.000 1.883 167 A HA -0.167 4.153 4.320 0.000 0.000 0.217 167 A C 1.998 179.603 177.584 0.035 0.000 1.186 167 A CA 1.719 53.789 52.037 0.055 0.000 0.624 167 A CB -0.782 18.230 19.000 0.020 0.000 0.822 167 A HN 0.442 nan 8.150 nan 0.000 0.444 168 L N -0.801 120.428 121.223 0.010 0.000 2.179 168 L HA 0.053 4.393 4.340 0.000 0.000 0.208 168 L C 2.909 179.787 176.870 0.013 0.000 1.096 168 L CA 1.543 56.385 54.840 0.003 0.000 0.779 168 L CB -1.044 41.011 42.059 -0.006 0.000 0.922 168 L HN 0.395 nan 8.230 nan 0.000 0.443 169 A N -0.724 122.105 122.820 0.015 0.000 1.908 169 A HA -0.253 4.067 4.320 0.000 0.000 0.218 169 A C 2.394 179.993 177.584 0.025 0.000 1.181 169 A CA 2.453 54.499 52.037 0.015 0.000 0.627 169 A CB -1.108 17.899 19.000 0.011 0.000 0.818 169 A HN 0.527 nan 8.150 nan 0.000 0.445 170 T N -0.567 114.012 114.554 0.042 0.000 2.821 170 T HA -0.121 4.229 4.350 0.000 0.000 0.267 170 T C 1.854 176.593 174.700 0.064 0.000 1.046 170 T CA 1.438 63.572 62.100 0.057 0.000 1.139 170 T CB -0.818 68.104 68.868 0.090 0.000 0.871 170 T HN 0.723 nan 8.240 nan 0.000 0.454 171 I N -0.475 120.132 120.570 0.061 0.000 2.286 171 I HA 0.008 4.178 4.170 0.000 0.000 0.245 171 I C 2.676 178.809 176.117 0.028 0.000 1.104 171 I CA 1.533 62.861 61.300 0.047 0.000 1.397 171 I CB -0.563 37.448 38.000 0.018 0.000 1.072 171 I HN 0.052 nan 8.210 nan 0.000 0.417 172 E N 2.174 122.386 120.200 0.019 0.000 2.049 172 E HA -0.288 4.062 4.350 0.000 0.000 0.198 172 E C 2.238 178.847 176.600 0.014 0.000 1.007 172 E CA 2.189 58.597 56.400 0.012 0.000 0.809 172 E CB -0.197 29.508 29.700 0.009 0.000 0.749 172 E HN 0.641 nan 8.360 nan 0.000 0.450 173 A N 0.604 123.434 122.820 0.017 0.000 2.019 173 A HA -0.077 4.243 4.320 0.000 0.000 0.219 173 A C 2.227 179.822 177.584 0.017 0.000 1.164 173 A CA 0.952 52.998 52.037 0.015 0.000 0.644 173 A CB -0.306 18.703 19.000 0.015 0.000 0.805 173 A HN 0.301 nan 8.150 nan 0.000 0.449 174 L N -0.006 121.232 121.223 0.025 0.000 2.700 174 L HA 0.170 4.510 4.340 0.000 0.000 0.234 174 L C 0.601 177.486 176.870 0.025 0.000 1.156 174 L CA 0.251 55.108 54.840 0.027 0.000 0.946 174 L CB -0.181 41.903 42.059 0.042 0.000 1.216 174 L HN 0.515 nan 8.230 nan 0.000 0.493 175 S N 0.000 115.712 115.700 0.020 0.000 2.498 175 S HA 0.000 4.470 4.470 0.000 0.000 0.327 175 S CA 0.000 58.209 58.200 0.015 0.000 1.107 175 S CB 0.000 63.209 63.200 0.016 0.000 0.593 175 S HN 0.000 nan 8.310 nan 0.000 0.517