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 2exz_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDCVKLM YKGQPMTFRL LLVDTPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK PNNTHEQHLR KSEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 177.015 176.870 0.242 0.000 1.165 7 L CA 0.000 54.952 54.840 0.186 0.000 0.813 7 L CB 0.000 42.158 42.059 0.166 0.000 0.961 8 H N 0.310 119.455 119.070 0.126 0.000 2.961 8 H HA 0.526 5.083 4.556 0.001 0.000 0.371 8 H C -1.881 173.512 175.328 0.108 0.000 1.190 8 H CA -1.017 55.086 56.048 0.091 0.000 1.138 8 H CB 2.322 32.133 29.762 0.081 0.000 1.816 8 H HN 0.518 nan 8.280 nan 0.000 0.551 9 K N 2.240 122.606 120.400 -0.057 0.000 2.205 9 K HA 0.303 4.623 4.320 0.001 0.000 0.279 9 K C -0.412 176.118 176.600 -0.118 0.000 1.027 9 K CA -0.410 55.804 56.287 -0.122 0.000 0.932 9 K CB 1.414 33.819 32.500 -0.159 0.000 1.032 9 K HN 0.567 nan 8.250 nan 0.000 0.466 10 E N 2.833 122.988 120.200 -0.075 0.000 2.277 10 E HA 0.316 4.666 4.350 0.001 0.000 0.266 10 E C -2.515 174.133 176.600 0.079 0.000 0.901 10 E CA -2.384 54.046 56.400 0.049 0.000 0.782 10 E CB 1.634 31.449 29.700 0.192 0.000 1.228 10 E HN 0.332 nan 8.360 nan 0.000 0.424 11 P HA 0.227 nan 4.420 nan 0.000 0.275 11 P C -1.296 176.066 177.300 0.104 0.000 1.228 11 P CA -0.121 63.017 63.100 0.064 0.000 0.786 11 P CB 1.168 32.895 31.700 0.044 0.000 0.927 12 A N 1.933 124.790 122.820 0.063 0.000 2.569 12 A HA 0.788 5.109 4.320 0.001 0.000 0.290 12 A C -0.948 176.656 177.584 0.034 0.000 1.136 12 A CA -0.458 51.625 52.037 0.077 0.000 0.710 12 A CB 1.115 20.129 19.000 0.023 0.000 1.303 12 A HN 0.415 nan 8.150 nan 0.000 0.413 13 T N 1.156 115.737 114.554 0.044 0.000 2.824 13 T HA 0.480 4.830 4.350 0.001 0.000 0.282 13 T C -0.493 174.222 174.700 0.026 0.000 0.993 13 T CA -0.349 61.768 62.100 0.029 0.000 0.967 13 T CB 1.143 70.031 68.868 0.034 0.000 0.960 13 T HN 0.734 nan 8.240 nan 0.000 0.441 14 L N 4.116 125.345 121.223 0.011 0.000 2.499 14 L HA 0.283 4.624 4.340 0.001 0.000 0.273 14 L C 0.505 177.390 176.870 0.024 0.000 1.195 14 L CA 0.658 55.504 54.840 0.011 0.000 0.882 14 L CB -0.146 41.913 42.059 0.000 0.000 1.133 14 L HN 0.753 nan 8.230 nan 0.000 0.483 15 I N 2.609 123.200 120.570 0.035 0.000 3.132 15 I HA 0.189 4.360 4.170 0.001 0.000 0.255 15 I C 0.245 176.378 176.117 0.026 0.000 1.118 15 I CA 0.011 61.333 61.300 0.036 0.000 1.463 15 I CB 0.117 38.148 38.000 0.051 0.000 1.356 15 I HN 0.621 nan 8.210 nan 0.000 0.463 16 K N 0.952 121.369 120.400 0.029 0.000 2.557 16 K HA 0.605 4.925 4.320 0.001 0.000 0.257 16 K C -1.456 175.155 176.600 0.019 0.000 0.933 16 K CA -0.559 55.740 56.287 0.020 0.000 0.820 16 K CB 1.930 34.442 32.500 0.020 0.000 1.330 16 K HN 0.060 nan 8.250 nan 0.000 0.432 17 A N 4.344 127.170 122.820 0.011 0.000 2.363 17 A HA 0.449 4.769 4.320 0.001 0.000 0.270 17 A C 0.368 177.956 177.584 0.007 0.000 1.121 17 A CA -0.442 51.600 52.037 0.009 0.000 0.800 17 A CB -0.030 18.973 19.000 0.005 0.000 1.052 17 A HN 0.832 nan 8.150 nan 0.000 0.493 18 I N 0.032 120.604 120.570 0.004 0.000 3.445 18 I HA 0.194 4.365 4.170 0.001 0.000 0.288 18 I C 0.280 176.388 176.117 -0.015 0.000 1.198 18 I CA 0.533 61.830 61.300 -0.005 0.000 1.417 18 I CB 0.427 38.422 38.000 -0.009 0.000 1.205 18 I HN 0.643 nan 8.210 nan 0.000 0.448 19 D N -1.685 118.706 120.400 -0.015 0.000 2.779 19 D HA 0.250 4.890 4.640 0.001 0.000 0.331 19 D C 0.613 176.906 176.300 -0.012 0.000 1.331 19 D CA 0.177 54.163 54.000 -0.022 0.000 0.866 19 D CB 0.789 41.559 40.800 -0.049 0.000 1.409 19 D HN -0.057 nan 8.370 nan 0.000 0.486 20 G N -0.199 108.592 108.800 -0.015 0.000 2.442 20 G HA2 -0.193 3.767 3.960 0.001 0.000 0.219 20 G HA3 -0.193 3.767 3.960 0.001 0.000 0.219 20 G C 0.710 175.601 174.900 -0.015 0.000 1.141 20 G CA 1.694 46.790 45.100 -0.007 0.000 0.763 20 G HN 0.560 nan 8.290 nan 0.000 0.554 21 D N -1.817 118.563 120.400 -0.033 0.000 2.469 21 D HA 0.189 4.829 4.640 0.001 0.000 0.215 21 D C 0.072 176.356 176.300 -0.026 0.000 1.154 21 D CA -0.554 53.424 54.000 -0.036 0.000 0.832 21 D CB -0.473 40.294 40.800 -0.055 0.000 1.008 21 D HN 0.104 nan 8.370 nan 0.000 0.506 22 C N 0.529 119.818 119.300 -0.019 0.000 2.535 22 C HA 0.746 5.207 4.460 0.001 0.000 0.319 22 C C -0.529 174.472 174.990 0.017 0.000 1.171 22 C CA -0.698 58.319 59.018 -0.001 0.000 1.394 22 C CB 1.572 29.296 27.740 -0.026 0.000 1.990 22 C HN 0.130 nan 8.230 nan 0.000 0.466 23 V N 2.632 122.576 119.914 0.051 0.000 2.735 23 V HA 0.544 4.664 4.120 0.001 0.000 0.310 23 V C -0.354 175.804 176.094 0.106 0.000 1.061 23 V CA -0.850 61.481 62.300 0.053 0.000 0.913 23 V CB 1.925 33.760 31.823 0.021 0.000 1.005 23 V HN 0.779 nan 8.190 nan 0.000 0.428 24 K N 3.517 123.968 120.400 0.084 0.000 2.211 24 K HA 0.748 5.069 4.320 0.001 0.000 0.275 24 K C -1.469 175.204 176.600 0.121 0.000 1.024 24 K CA -0.439 55.917 56.287 0.116 0.000 0.887 24 K CB 0.928 33.473 32.500 0.075 0.000 1.084 24 K HN 0.595 nan 8.250 nan 0.000 0.463 25 L N 3.464 124.803 121.223 0.194 0.000 2.354 25 L HA 0.480 4.820 4.340 0.001 0.000 0.264 25 L C -0.563 176.433 176.870 0.210 0.000 1.008 25 L CA -1.331 53.602 54.840 0.156 0.000 0.819 25 L CB 1.896 43.995 42.059 0.066 0.000 1.339 25 L HN 0.561 nan 8.230 nan 0.000 0.420 26 M N 2.790 122.484 119.600 0.158 0.000 2.077 26 M HA 0.297 4.777 4.480 0.001 0.000 0.348 26 M C -1.388 175.055 176.300 0.238 0.000 1.252 26 M CA -0.041 55.359 55.300 0.167 0.000 1.096 26 M CB 0.119 32.777 32.600 0.098 0.000 1.568 26 M HN 0.351 nan 8.290 nan 0.000 0.456 27 Y N 4.749 125.142 120.300 0.156 0.000 2.361 27 Y HA 0.442 4.993 4.550 0.001 0.000 0.337 27 Y C -0.114 175.875 175.900 0.149 0.000 0.965 27 Y CA -0.835 57.371 58.100 0.177 0.000 1.091 27 Y CB 1.016 39.679 38.460 0.338 0.000 1.182 27 Y HN 0.726 nan 8.280 nan 0.000 0.450 28 K N 4.402 124.517 120.400 -0.476 0.000 3.077 28 K HA -0.179 4.141 4.320 0.001 0.000 0.264 28 K C 0.830 177.363 176.600 -0.112 0.000 1.008 28 K CA 1.224 57.295 56.287 -0.361 0.000 0.740 28 K CB -1.680 30.544 32.500 -0.460 0.000 1.273 28 K HN 1.472 nan 8.250 nan 0.000 0.477 29 G N -1.592 107.181 108.800 -0.044 0.000 2.196 29 G HA2 -0.378 3.583 3.960 0.001 0.000 0.268 29 G HA3 -0.378 3.583 3.960 0.001 0.000 0.268 29 G C -0.048 174.874 174.900 0.037 0.000 0.975 29 G CA 0.730 45.832 45.100 0.003 0.000 0.648 29 G HN 0.415 nan 8.290 nan 0.000 0.538 30 Q N 0.699 120.543 119.800 0.073 0.000 2.316 30 Q HA 0.576 4.917 4.340 0.001 0.000 0.264 30 Q C -2.392 173.693 176.000 0.140 0.000 0.987 30 Q CA -2.437 53.425 55.803 0.098 0.000 0.852 30 Q CB 2.402 31.202 28.738 0.104 0.000 1.287 30 Q HN 0.231 nan 8.270 nan 0.000 0.448 31 P HA 0.170 nan 4.420 nan 0.000 0.271 31 P C -0.974 176.400 177.300 0.122 0.000 1.216 31 P CA -0.004 63.167 63.100 0.119 0.000 0.771 31 P CB 0.688 32.435 31.700 0.079 0.000 0.864 32 M N 1.625 121.319 119.600 0.156 0.000 2.365 32 M HA 0.215 4.696 4.480 0.001 0.000 0.287 32 M C -0.880 175.482 176.300 0.103 0.000 1.154 32 M CA -0.293 55.066 55.300 0.099 0.000 0.941 32 M CB 2.490 35.159 32.600 0.115 0.000 1.704 32 M HN 0.116 nan 8.290 nan 0.000 0.479 33 T N 3.934 118.485 114.554 -0.006 0.000 2.780 33 T HA 0.469 4.819 4.350 0.001 0.000 0.294 33 T C -0.917 173.724 174.700 -0.099 0.000 0.949 33 T CA 0.163 62.272 62.100 0.015 0.000 1.074 33 T CB -0.023 68.839 68.868 -0.010 0.000 0.910 33 T HN 0.262 nan 8.240 nan 0.000 0.501 34 F N 2.325 122.255 119.950 -0.034 0.000 2.443 34 F HA 0.557 5.084 4.527 0.001 0.000 0.335 34 F C 0.580 176.341 175.800 -0.066 0.000 1.104 34 F CA -1.224 56.737 58.000 -0.066 0.000 1.013 34 F CB 1.405 40.336 39.000 -0.115 0.000 1.136 34 F HN 0.295 nan 8.300 nan 0.000 0.470 35 R N 3.126 123.664 120.500 0.064 0.000 2.229 35 R HA 0.508 4.849 4.340 0.001 0.000 0.328 35 R C -1.493 174.816 176.300 0.015 0.000 1.009 35 R CA -0.561 55.550 56.100 0.018 0.000 0.864 35 R CB 0.329 30.624 30.300 -0.008 0.000 1.085 35 R HN 0.467 nan 8.270 nan 0.000 0.453 36 L N 5.796 127.015 121.223 -0.006 0.000 2.562 36 L HA 0.137 4.478 4.340 0.001 0.000 0.271 36 L C 0.314 177.150 176.870 -0.057 0.000 1.167 36 L CA 0.444 55.263 54.840 -0.035 0.000 0.917 36 L CB -0.264 41.778 42.059 -0.028 0.000 1.187 36 L HN 0.625 nan 8.230 nan 0.000 0.482 37 L N 5.352 126.495 121.223 -0.133 0.000 2.514 37 L HA -0.031 4.309 4.340 0.001 0.000 0.280 37 L C 1.097 177.953 176.870 -0.024 0.000 1.223 37 L CA -0.021 54.722 54.840 -0.163 0.000 0.864 37 L CB 0.195 41.931 42.059 -0.539 0.000 1.118 37 L HN 0.611 nan 8.230 nan 0.000 0.494 38 L N 1.945 123.179 121.223 0.019 0.000 4.625 38 L HA -0.204 4.137 4.340 0.001 0.000 0.428 38 L C -0.238 176.644 176.870 0.020 0.000 1.129 38 L CA 0.374 55.248 54.840 0.056 0.000 0.978 38 L CB -1.896 40.252 42.059 0.148 0.000 2.043 38 L HN 0.549 nan 8.230 nan 0.000 0.847 39 V N -3.974 115.935 119.914 -0.008 0.000 2.735 39 V HA 0.780 4.900 4.120 0.001 0.000 0.310 39 V C -0.474 175.581 176.094 -0.066 0.000 1.061 39 V CA -0.692 61.587 62.300 -0.035 0.000 0.913 39 V CB 2.653 34.457 31.823 -0.031 0.000 1.005 39 V HN 0.071 nan 8.190 nan 0.000 0.428 40 D N 2.702 123.047 120.400 -0.091 0.000 2.381 40 D HA 0.471 5.112 4.640 0.001 0.000 0.235 40 D C -0.343 175.894 176.300 -0.104 0.000 1.068 40 D CA 0.101 54.035 54.000 -0.109 0.000 0.832 40 D CB 2.006 42.715 40.800 -0.152 0.000 1.101 40 D HN 0.746 nan 8.370 nan 0.000 0.515 41 T N 2.740 117.238 114.554 -0.094 0.000 2.829 41 T HA 0.414 4.764 4.350 0.001 0.000 0.282 41 T C -2.312 172.339 174.700 -0.082 0.000 0.990 41 T CA -1.708 60.336 62.100 -0.094 0.000 1.028 41 T CB 1.269 70.091 68.868 -0.077 0.000 0.951 41 T HN 0.147 nan 8.240 nan 0.000 0.460 42 P HA 0.162 nan 4.420 nan 0.000 0.267 42 P C -0.588 176.689 177.300 -0.038 0.000 1.200 42 P CA -0.018 63.055 63.100 -0.045 0.000 0.772 42 P CB 0.733 32.427 31.700 -0.010 0.000 0.855 43 E N -0.024 120.155 120.200 -0.036 0.000 2.235 43 E HA 0.258 4.609 4.350 0.001 0.000 0.265 43 E C 0.931 177.513 176.600 -0.029 0.000 0.940 43 E CA -0.579 55.794 56.400 -0.044 0.000 0.819 43 E CB 1.065 30.722 29.700 -0.072 0.000 1.206 43 E HN 0.432 nan 8.360 nan 0.000 0.409 44 T N -1.326 113.209 114.554 -0.031 0.000 3.057 44 T HA 0.129 4.480 4.350 0.001 0.000 0.254 44 T C 0.587 175.276 174.700 -0.018 0.000 1.094 44 T CA 0.246 62.334 62.100 -0.021 0.000 1.088 44 T CB 0.159 69.017 68.868 -0.017 0.000 0.934 44 T HN 0.005 nan 8.240 nan 0.000 0.497 45 K N 0.845 121.222 120.400 -0.038 0.000 2.098 45 K HA 0.552 4.873 4.320 0.001 0.000 0.258 45 K C -0.880 175.747 176.600 0.045 0.000 0.973 45 K CA -0.546 55.720 56.287 -0.035 0.000 0.898 45 K CB 0.364 32.788 32.500 -0.128 0.000 1.057 45 K HN 0.458 nan 8.250 nan 0.000 0.447 46 H N 0.227 119.276 119.070 -0.035 0.000 4.353 46 H HA -0.104 4.453 4.556 0.001 0.000 0.354 46 H C -2.268 173.046 175.328 -0.023 0.000 0.855 46 H CA -0.783 55.246 56.048 -0.033 0.000 1.032 46 H CB -0.030 29.709 29.762 -0.037 0.000 1.242 46 H HN 0.521 nan 8.280 nan 0.000 0.350 47 P HA -0.171 nan 4.420 nan 0.000 0.217 47 P C 0.827 178.114 177.300 -0.021 0.000 1.148 47 P CA 1.207 64.305 63.100 -0.003 0.000 0.828 47 P CB 0.227 31.911 31.700 -0.027 0.000 0.783 48 K N 0.897 121.252 120.400 -0.076 0.000 2.199 48 K HA -0.036 4.285 4.320 0.001 0.000 0.226 48 K C 0.943 177.552 176.600 0.014 0.000 1.237 48 K CA 0.578 56.828 56.287 -0.060 0.000 1.170 48 K CB -0.850 31.567 32.500 -0.137 0.000 1.418 48 K HN 0.318 nan 8.250 nan 0.000 0.255 49 K N -1.540 118.872 120.400 0.021 0.000 3.269 49 K HA -0.158 4.162 4.320 0.001 0.000 0.431 49 K C 0.871 177.482 176.600 0.018 0.000 0.596 49 K CA 0.452 56.755 56.287 0.026 0.000 1.926 49 K CB -1.380 31.146 32.500 0.043 0.000 0.586 49 K HN 0.424 nan 8.250 nan 0.000 0.361 50 G N 0.939 109.758 108.800 0.032 0.000 2.826 50 G HA2 -0.126 3.834 3.960 0.001 0.000 0.233 50 G HA3 -0.126 3.834 3.960 0.001 0.000 0.233 50 G C -0.894 174.012 174.900 0.011 0.000 1.296 50 G CA -0.115 44.996 45.100 0.020 0.000 1.001 50 G HN 0.764 nan 8.290 nan 0.000 0.576 51 V N 3.207 123.119 119.914 -0.004 0.000 2.259 51 V HA 0.402 4.522 4.120 0.001 0.000 0.267 51 V C 0.541 176.620 176.094 -0.024 0.000 1.051 51 V CA -0.143 62.148 62.300 -0.014 0.000 0.830 51 V CB 0.345 32.157 31.823 -0.018 0.000 1.080 51 V HN 0.608 nan 8.190 nan 0.000 0.467 52 E N 2.524 122.711 120.200 -0.021 0.000 2.416 52 E HA 0.178 4.529 4.350 0.001 0.000 0.254 52 E C 0.023 176.592 176.600 -0.051 0.000 1.241 52 E CA -0.729 55.653 56.400 -0.029 0.000 0.969 52 E CB 0.871 30.560 29.700 -0.018 0.000 0.999 52 E HN 0.398 nan 8.360 nan 0.000 0.481 53 K N 0.875 121.231 120.400 -0.072 0.000 2.378 53 K HA -0.041 4.279 4.320 0.001 0.000 0.288 53 K C -1.229 175.317 176.600 -0.089 0.000 1.057 53 K CA 0.308 56.496 56.287 -0.166 0.000 0.971 53 K CB -0.203 32.179 32.500 -0.197 0.000 0.975 53 K HN 0.602 nan 8.250 nan 0.000 0.475 54 Y N 0.942 121.199 120.300 -0.072 0.000 4.911 54 Y HA -0.237 4.313 4.550 0.001 0.000 0.278 54 Y C 1.373 177.228 175.900 -0.073 0.000 0.869 54 Y CA 0.970 59.021 58.100 -0.082 0.000 1.736 54 Y CB -1.896 36.490 38.460 -0.123 0.000 1.151 54 Y HN 0.786 nan 8.280 nan 0.000 0.489 55 G N 0.441 109.267 108.800 0.044 0.000 2.480 55 G HA2 -0.215 3.746 3.960 0.001 0.000 0.216 55 G HA3 -0.215 3.746 3.960 0.001 0.000 0.216 55 G C -0.503 174.407 174.900 0.017 0.000 1.200 55 G CA 1.725 46.833 45.100 0.013 0.000 0.782 55 G HN 0.387 nan 8.290 nan 0.000 0.554 56 P HA -0.008 nan 4.420 nan 0.000 0.216 56 P C 1.448 178.775 177.300 0.044 0.000 1.150 56 P CA 1.299 64.409 63.100 0.016 0.000 0.837 56 P CB 0.066 31.766 31.700 -0.001 0.000 0.786 57 E N -0.239 120.003 120.200 0.070 0.000 2.047 57 E HA -0.116 4.234 4.350 0.001 0.000 0.191 57 E C 2.181 178.840 176.600 0.097 0.000 0.987 57 E CA 1.563 58.028 56.400 0.107 0.000 0.799 57 E CB -1.208 28.599 29.700 0.179 0.000 0.752 57 E HN 0.119 nan 8.360 nan 0.000 0.449 58 A N 0.171 123.023 122.820 0.053 0.000 1.898 58 A HA -0.187 4.134 4.320 0.001 0.000 0.216 58 A C 2.326 179.950 177.584 0.066 0.000 1.181 58 A CA 1.823 53.866 52.037 0.009 0.000 0.620 58 A CB -0.803 18.172 19.000 -0.041 0.000 0.819 58 A HN 0.241 nan 8.150 nan 0.000 0.442 59 S N -0.480 115.250 115.700 0.049 0.000 2.356 59 S HA -0.044 4.427 4.470 0.001 0.000 0.223 59 S C 2.204 176.846 174.600 0.069 0.000 1.032 59 S CA 1.523 59.751 58.200 0.046 0.000 1.005 59 S CB -0.458 62.754 63.200 0.021 0.000 0.867 59 S HN 0.799 nan 8.310 nan 0.000 0.449 60 A N 0.246 123.114 122.820 0.079 0.000 1.933 60 A HA -0.022 4.298 4.320 0.001 0.000 0.218 60 A C 1.958 179.602 177.584 0.100 0.000 1.175 60 A CA 1.506 53.586 52.037 0.072 0.000 0.628 60 A CB -0.975 18.065 19.000 0.066 0.000 0.814 60 A HN 0.662 nan 8.150 nan 0.000 0.444 61 F N 1.017 120.961 119.950 -0.010 0.000 2.075 61 F HA -0.167 4.361 4.527 0.001 0.000 0.297 61 F C 2.604 178.392 175.800 -0.021 0.000 1.113 61 F CA 2.345 60.335 58.000 -0.015 0.000 1.218 61 F CB -0.452 38.537 39.000 -0.019 0.000 0.984 61 F HN 0.206 nan 8.300 nan 0.000 0.472 62 T N 0.508 115.228 114.554 0.276 0.000 2.720 62 T HA -0.265 4.085 4.350 0.001 0.000 0.268 62 T C 1.958 176.676 174.700 0.030 0.000 1.037 62 T CA 1.752 63.939 62.100 0.144 0.000 1.144 62 T CB -0.365 68.566 68.868 0.104 0.000 0.864 62 T HN 0.240 nan 8.240 nan 0.000 0.444 63 K N 1.030 121.446 120.400 0.025 0.000 2.009 63 K HA -0.162 4.159 4.320 0.001 0.000 0.210 63 K C 2.392 178.970 176.600 -0.038 0.000 1.049 63 K CA 1.507 57.791 56.287 -0.004 0.000 0.929 63 K CB -0.105 32.398 32.500 0.004 0.000 0.714 63 K HN 0.151 nan 8.250 nan 0.000 0.440 64 K N 0.257 120.616 120.400 -0.069 0.000 2.057 64 K HA -0.155 4.166 4.320 0.001 0.000 0.207 64 K C 2.256 178.776 176.600 -0.133 0.000 1.049 64 K CA 1.757 57.980 56.287 -0.107 0.000 0.931 64 K CB -0.098 32.310 32.500 -0.153 0.000 0.714 64 K HN 0.256 nan 8.250 nan 0.000 0.440 65 M N 0.665 120.157 119.600 -0.181 0.000 2.132 65 M HA -0.165 4.315 4.480 0.001 0.000 0.263 65 M C 1.956 178.203 176.300 -0.088 0.000 1.065 65 M CA 1.515 56.711 55.300 -0.172 0.000 1.122 65 M CB 0.131 32.612 32.600 -0.197 0.000 1.365 65 M HN 0.067 nan 8.290 nan 0.000 0.411 66 V N -2.542 117.337 119.914 -0.059 0.000 2.488 66 V HA -0.090 4.030 4.120 0.001 0.000 0.246 66 V C 1.662 177.736 176.094 -0.034 0.000 1.046 66 V CA 1.576 63.852 62.300 -0.039 0.000 1.053 66 V CB -1.233 30.573 31.823 -0.030 0.000 0.679 66 V HN 0.476 nan 8.190 nan 0.000 0.458 67 E N 1.313 121.491 120.200 -0.036 0.000 2.153 67 E HA -0.142 4.209 4.350 0.001 0.000 0.194 67 E C 1.411 177.991 176.600 -0.032 0.000 0.988 67 E CA 1.365 57.748 56.400 -0.029 0.000 0.811 67 E CB -0.253 29.431 29.700 -0.028 0.000 0.746 67 E HN 0.618 nan 8.360 nan 0.000 0.466 68 N N 0.385 119.058 118.700 -0.045 0.000 2.322 68 N HA 0.089 4.829 4.740 0.001 0.000 0.194 68 N C -0.195 175.294 175.510 -0.035 0.000 1.126 68 N CA 0.097 53.122 53.050 -0.042 0.000 0.845 68 N CB 0.504 38.957 38.487 -0.057 0.000 0.976 68 N HN 0.019 nan 8.380 nan 0.000 0.475 69 A N 0.756 123.558 122.820 -0.031 0.000 2.340 69 A HA 0.228 4.549 4.320 0.001 0.000 0.268 69 A C 1.170 178.746 177.584 -0.013 0.000 1.100 69 A CA -0.318 51.706 52.037 -0.021 0.000 0.803 69 A CB 0.931 19.921 19.000 -0.017 0.000 1.043 69 A HN 0.080 nan 8.150 nan 0.000 0.488 70 K N 0.656 121.051 120.400 -0.009 0.000 2.116 70 K HA 0.004 4.324 4.320 0.001 0.000 0.203 70 K C -0.077 176.523 176.600 -0.001 0.000 1.052 70 K CA 1.124 57.408 56.287 -0.005 0.000 0.952 70 K CB -0.103 32.394 32.500 -0.004 0.000 0.729 70 K HN 0.765 nan 8.250 nan 0.000 0.446 71 K N 0.742 121.143 120.400 0.002 0.000 2.498 71 K HA 0.408 4.729 4.320 0.001 0.000 0.254 71 K C -1.061 175.545 176.600 0.009 0.000 0.933 71 K CA -0.800 55.490 56.287 0.005 0.000 0.806 71 K CB 2.082 34.586 32.500 0.006 0.000 1.301 71 K HN -0.234 nan 8.250 nan 0.000 0.432 72 I N 2.056 122.629 120.570 0.004 0.000 2.377 72 I HA 0.342 4.513 4.170 0.001 0.000 0.293 72 I C -0.246 175.872 176.117 0.001 0.000 0.987 72 I CA -0.580 60.720 61.300 -0.001 0.000 1.185 72 I CB 1.283 39.265 38.000 -0.030 0.000 1.341 72 I HN 0.727 nan 8.210 nan 0.000 0.455 73 E N 4.237 124.452 120.200 0.026 0.000 2.288 73 E HA 0.635 4.985 4.350 0.001 0.000 0.268 73 E C -1.002 175.596 176.600 -0.004 0.000 0.885 73 E CA -0.849 55.559 56.400 0.013 0.000 0.767 73 E CB 3.236 32.935 29.700 -0.001 0.000 1.220 73 E HN 0.437 nan 8.360 nan 0.000 0.427 74 V N -0.977 118.873 119.914 -0.106 0.000 2.667 74 V HA 0.615 4.736 4.120 0.001 0.000 0.308 74 V C -0.532 175.459 176.094 -0.171 0.000 1.048 74 V CA -0.631 61.505 62.300 -0.273 0.000 0.928 74 V CB 1.742 33.138 31.823 -0.713 0.000 1.004 74 V HN 0.803 nan 8.190 nan 0.000 0.444 75 E N 3.155 123.288 120.200 -0.111 0.000 2.279 75 E HA 0.460 4.810 4.350 0.001 0.000 0.252 75 E C -1.452 175.145 176.600 -0.005 0.000 0.894 75 E CA -0.641 55.796 56.400 0.063 0.000 0.785 75 E CB 1.153 31.096 29.700 0.405 0.000 1.237 75 E HN 0.700 nan 8.360 nan 0.000 0.418 76 F N 2.214 122.222 119.950 0.097 0.000 2.459 76 F HA 0.109 4.637 4.527 0.001 0.000 0.346 76 F C 1.398 177.267 175.800 0.115 0.000 1.128 76 F CA 0.135 58.174 58.000 0.066 0.000 1.268 76 F CB 0.549 39.579 39.000 0.049 0.000 1.161 76 F HN 0.485 nan 8.300 nan 0.000 0.583 77 D N 0.919 121.473 120.400 0.256 0.000 2.453 77 D HA 0.168 4.809 4.640 0.001 0.000 0.282 77 D C 0.846 177.252 176.300 0.178 0.000 1.222 77 D CA -0.171 53.961 54.000 0.220 0.000 1.079 77 D CB 0.794 41.688 40.800 0.155 0.000 1.128 77 D HN 0.417 nan 8.370 nan 0.000 0.568 78 K N -0.713 119.764 120.400 0.129 0.000 2.361 78 K HA 0.190 4.510 4.320 0.001 0.000 0.196 78 K C 1.066 177.711 176.600 0.074 0.000 1.039 78 K CA 0.061 56.406 56.287 0.096 0.000 1.001 78 K CB 0.456 33.002 32.500 0.078 0.000 0.795 78 K HN 0.290 nan 8.250 nan 0.000 0.495 79 G N 1.121 109.966 108.800 0.074 0.000 2.773 79 G HA2 0.043 4.003 3.960 0.001 0.000 0.186 79 G HA3 0.043 4.003 3.960 0.001 0.000 0.186 79 G C -0.595 174.328 174.900 0.037 0.000 1.411 79 G CA -0.527 44.605 45.100 0.053 0.000 1.054 79 G HN 0.046 nan 8.290 nan 0.000 0.579 80 Q N 0.001 119.815 119.800 0.023 0.000 2.392 80 Q HA 0.206 4.546 4.340 0.001 0.000 0.262 80 Q C 0.122 176.133 176.000 0.019 0.000 1.003 80 Q CA 0.141 55.944 55.803 0.000 0.000 0.888 80 Q CB 1.366 30.093 28.738 -0.017 0.000 1.260 80 Q HN 0.612 nan 8.270 nan 0.000 0.435 81 R N 0.292 120.784 120.500 -0.014 0.000 2.334 81 R HA 0.119 4.460 4.340 0.001 0.000 0.212 81 R C 0.282 176.612 176.300 0.049 0.000 0.897 81 R CA 0.638 56.762 56.100 0.040 0.000 1.056 81 R CB 0.621 30.770 30.300 -0.251 0.000 1.046 81 R HN 0.863 nan 8.270 nan 0.000 0.513 82 T N -1.222 113.322 114.554 -0.016 0.000 2.906 82 T HA 0.341 4.691 4.350 0.001 0.000 0.295 82 T C -0.786 173.894 174.700 -0.034 0.000 1.061 82 T CA -1.130 60.947 62.100 -0.038 0.000 1.000 82 T CB 2.415 71.246 68.868 -0.062 0.000 1.103 82 T HN 0.002 nan 8.240 nan 0.000 0.486 83 D N 0.256 120.641 120.400 -0.025 0.000 2.564 83 D HA 0.260 4.901 4.640 0.001 0.000 0.273 83 D C 1.242 177.508 176.300 -0.057 0.000 1.192 83 D CA -1.032 52.956 54.000 -0.020 0.000 1.080 83 D CB 0.752 41.577 40.800 0.041 0.000 1.160 83 D HN 0.750 nan 8.370 nan 0.000 0.607 84 K N -0.978 119.344 120.400 -0.130 0.000 2.515 84 K HA -0.124 4.196 4.320 0.001 0.000 0.196 84 K C 0.523 176.906 176.600 -0.362 0.000 1.038 84 K CA 0.894 57.014 56.287 -0.278 0.000 0.967 84 K CB -0.473 31.784 32.500 -0.405 0.000 0.780 84 K HN 0.423 nan 8.250 nan 0.000 0.483 85 Y N 0.440 120.719 120.300 -0.036 0.000 2.485 85 Y HA 0.241 4.792 4.550 0.001 0.000 0.260 85 Y C 1.392 177.268 175.900 -0.041 0.000 1.173 85 Y CA 0.162 58.244 58.100 -0.030 0.000 1.252 85 Y CB 1.023 39.470 38.460 -0.023 0.000 1.123 85 Y HN 0.355 nan 8.280 nan 0.000 0.524 86 G N 0.785 109.608 108.800 0.039 0.000 2.176 86 G HA2 -0.286 3.674 3.960 0.001 0.000 0.253 86 G HA3 -0.286 3.674 3.960 0.001 0.000 0.253 86 G C 0.283 175.160 174.900 -0.038 0.000 0.979 86 G CA -0.418 44.680 45.100 -0.003 0.000 0.641 86 G HN 0.320 nan 8.290 nan 0.000 0.530 87 R N 0.635 121.122 120.500 -0.023 0.000 2.390 87 R HA 0.490 4.831 4.340 0.001 0.000 0.291 87 R C 1.133 177.315 176.300 -0.197 0.000 1.070 87 R CA 0.086 56.121 56.100 -0.108 0.000 1.014 87 R CB 0.816 31.090 30.300 -0.043 0.000 1.007 87 R HN 0.285 nan 8.270 nan 0.000 0.466 88 G N 2.571 111.087 108.800 -0.475 0.000 2.491 88 G HA2 0.207 4.167 3.960 0.001 0.000 0.238 88 G HA3 0.207 4.167 3.960 0.001 0.000 0.238 88 G C -0.298 174.494 174.900 -0.180 0.000 1.277 88 G CA -0.529 44.257 45.100 -0.524 0.000 0.851 88 G HN 0.387 nan 8.290 nan 0.000 0.573 89 L N 1.898 123.140 121.223 0.032 0.000 2.295 89 L HA 0.645 4.986 4.340 0.001 0.000 0.281 89 L C 0.391 177.242 176.870 -0.031 0.000 1.018 89 L CA -0.373 54.478 54.840 0.020 0.000 0.841 89 L CB 1.120 43.191 42.059 0.020 0.000 1.218 89 L HN 0.713 nan 8.230 nan 0.000 0.424 90 A N 2.519 125.265 122.820 -0.123 0.000 2.602 90 A HA 0.751 5.071 4.320 0.001 0.000 0.290 90 A C -1.856 175.500 177.584 -0.380 0.000 1.114 90 A CA -0.523 51.324 52.037 -0.316 0.000 0.683 90 A CB 1.067 19.834 19.000 -0.388 0.000 1.281 90 A HN 0.407 nan 8.150 nan 0.000 0.416 91 Y N 0.802 121.066 120.300 -0.060 0.000 2.313 91 Y HA 0.522 5.073 4.550 0.001 0.000 0.332 91 Y C 0.364 176.146 175.900 -0.197 0.000 1.071 91 Y CA -0.579 57.467 58.100 -0.090 0.000 1.169 91 Y CB 0.791 39.282 38.460 0.052 0.000 1.192 91 Y HN 0.315 nan 8.280 nan 0.000 0.487 92 I N 4.274 124.748 120.570 -0.159 0.000 2.412 92 I HA 0.251 4.421 4.170 0.001 0.000 0.296 92 I C -0.787 175.180 176.117 -0.249 0.000 0.987 92 I CA -1.505 59.691 61.300 -0.174 0.000 1.180 92 I CB 0.993 38.888 38.000 -0.175 0.000 1.340 92 I HN 0.562 nan 8.210 nan 0.000 0.455 93 Y N 3.510 123.778 120.300 -0.054 0.000 2.364 93 Y HA 0.637 5.188 4.550 0.001 0.000 0.340 93 Y C 0.343 176.220 175.900 -0.039 0.000 0.975 93 Y CA -0.858 57.224 58.100 -0.030 0.000 1.089 93 Y CB 2.084 40.529 38.460 -0.024 0.000 1.192 93 Y HN 0.628 nan 8.280 nan 0.000 0.454 94 A N 2.531 125.407 122.820 0.093 0.000 2.291 94 A HA 0.483 4.804 4.320 0.001 0.000 0.311 94 A C -0.484 177.131 177.584 0.052 0.000 1.224 94 A CA -0.733 51.330 52.037 0.044 0.000 0.821 94 A CB 0.140 19.138 19.000 -0.003 0.000 1.172 94 A HN 0.906 nan 8.150 nan 0.000 0.494 95 D N 2.132 122.556 120.400 0.041 0.000 2.692 95 D HA -0.218 4.422 4.640 0.001 0.000 0.233 95 D C 1.243 177.572 176.300 0.049 0.000 1.172 95 D CA 2.487 56.506 54.000 0.030 0.000 0.636 95 D CB -1.161 39.646 40.800 0.011 0.000 1.028 95 D HN 1.857 nan 8.370 nan 0.000 0.419 96 G N -0.647 108.203 108.800 0.083 0.000 2.212 96 G HA2 -0.369 3.591 3.960 0.001 0.000 0.266 96 G HA3 -0.369 3.591 3.960 0.001 0.000 0.266 96 G C 0.358 175.379 174.900 0.203 0.000 0.978 96 G CA 0.713 45.870 45.100 0.094 0.000 0.632 96 G HN 0.473 nan 8.290 nan 0.000 0.537 97 K N 0.361 120.865 120.400 0.174 0.000 2.185 97 K HA 0.487 4.807 4.320 0.001 0.000 0.269 97 K C 0.313 176.956 176.600 0.072 0.000 0.987 97 K CA -0.717 55.652 56.287 0.136 0.000 0.865 97 K CB 1.249 33.785 32.500 0.061 0.000 1.090 97 K HN 0.222 nan 8.250 nan 0.000 0.450 98 M N 4.633 124.201 119.600 -0.053 0.000 2.251 98 M HA -0.020 4.461 4.480 0.001 0.000 0.346 98 M C 0.789 176.968 176.300 -0.200 0.000 1.499 98 M CA -0.046 54.992 55.300 -0.437 0.000 1.128 98 M CB 0.782 33.056 32.600 -0.543 0.000 1.809 98 M HN 0.468 nan 8.290 nan 0.000 0.464 99 V N 4.851 124.660 119.914 -0.174 0.000 2.407 99 V HA -0.301 3.820 4.120 0.001 0.000 0.248 99 V C 1.607 177.681 176.094 -0.034 0.000 1.055 99 V CA 2.093 64.369 62.300 -0.040 0.000 1.049 99 V CB -1.015 30.791 31.823 -0.029 0.000 0.662 99 V HN 0.821 nan 8.190 nan 0.000 0.455 100 N N 0.222 118.874 118.700 -0.081 0.000 2.166 100 N HA -0.169 4.572 4.740 0.001 0.000 0.186 100 N C 1.868 177.340 175.510 -0.063 0.000 1.019 100 N CA 1.241 54.268 53.050 -0.039 0.000 0.856 100 N CB -0.372 38.135 38.487 0.034 0.000 0.993 100 N HN 0.493 nan 8.380 nan 0.000 0.426 101 E N 0.968 121.105 120.200 -0.105 0.000 2.072 101 E HA -0.035 4.316 4.350 0.001 0.000 0.190 101 E C 1.753 178.292 176.600 -0.102 0.000 0.982 101 E CA 0.851 57.159 56.400 -0.153 0.000 0.803 101 E CB -0.096 29.461 29.700 -0.237 0.000 0.755 101 E HN 0.301 nan 8.360 nan 0.000 0.453 102 A N 1.475 124.275 122.820 -0.032 0.000 1.883 102 A HA -0.176 4.145 4.320 0.001 0.000 0.217 102 A C 2.435 179.965 177.584 -0.090 0.000 1.186 102 A CA 1.442 53.510 52.037 0.052 0.000 0.624 102 A CB -0.834 18.309 19.000 0.238 0.000 0.822 102 A HN 0.306 nan 8.150 nan 0.000 0.444 103 L N -0.674 120.460 121.223 -0.149 0.000 2.079 103 L HA -0.175 4.166 4.340 0.001 0.000 0.210 103 L C 2.504 179.211 176.870 -0.272 0.000 1.081 103 L CA 1.108 55.729 54.840 -0.364 0.000 0.752 103 L CB -0.467 41.462 42.059 -0.217 0.000 0.896 103 L HN 0.262 nan 8.230 nan 0.000 0.433 104 V N -0.484 119.339 119.914 -0.151 0.000 2.379 104 V HA -0.218 3.902 4.120 0.001 0.000 0.245 104 V C 2.622 178.674 176.094 -0.070 0.000 1.044 104 V CA 1.534 63.783 62.300 -0.086 0.000 1.036 104 V CB -0.506 31.277 31.823 -0.066 0.000 0.664 104 V HN 0.388 nan 8.190 nan 0.000 0.453 105 R N 0.663 121.104 120.500 -0.097 0.000 2.120 105 R HA -0.120 4.221 4.340 0.001 0.000 0.234 105 R C 1.981 178.242 176.300 -0.065 0.000 1.123 105 R CA 1.471 57.530 56.100 -0.069 0.000 0.975 105 R CB -0.389 29.879 30.300 -0.053 0.000 0.866 105 R HN 0.442 nan 8.270 nan 0.000 0.446 106 Q N -0.552 119.160 119.800 -0.146 0.000 2.365 106 Q HA 0.195 4.536 4.340 0.001 0.000 0.203 106 Q C 0.476 176.369 176.000 -0.179 0.000 0.929 106 Q CA 0.711 56.408 55.803 -0.177 0.000 0.948 106 Q CB 0.614 29.139 28.738 -0.355 0.000 1.043 106 Q HN 0.589 nan 8.270 nan 0.000 0.505 107 G N 1.368 110.110 108.800 -0.097 0.000 2.198 107 G HA2 -0.260 3.700 3.960 0.001 0.000 0.260 107 G HA3 -0.260 3.700 3.960 0.001 0.000 0.260 107 G C 0.462 175.137 174.900 -0.374 0.000 1.025 107 G CA 0.312 45.352 45.100 -0.101 0.000 0.769 107 G HN 0.427 nan 8.290 nan 0.000 0.507 108 L N -0.611 120.400 121.223 -0.352 0.000 2.769 108 L HA 0.646 4.987 4.340 0.001 0.000 0.240 108 L C 1.042 177.744 176.870 -0.280 0.000 1.163 108 L CA 0.572 55.185 54.840 -0.378 0.000 0.962 108 L CB 0.233 42.032 42.059 -0.433 0.000 1.258 108 L HN 0.626 nan 8.230 nan 0.000 0.513 109 A N 0.183 122.863 122.820 -0.233 0.000 2.605 109 A HA 0.641 4.962 4.320 0.001 0.000 0.294 109 A C -1.285 176.248 177.584 -0.086 0.000 1.062 109 A CA -0.786 51.157 52.037 -0.157 0.000 0.682 109 A CB 1.513 20.439 19.000 -0.123 0.000 1.278 109 A HN 0.001 nan 8.150 nan 0.000 0.410 110 K N 0.898 121.261 120.400 -0.061 0.000 2.166 110 K HA 0.661 4.981 4.320 0.001 0.000 0.245 110 K C -0.652 175.957 176.600 0.014 0.000 0.967 110 K CA -0.793 55.526 56.287 0.054 0.000 0.863 110 K CB 1.933 34.468 32.500 0.059 0.000 1.107 110 K HN 0.335 nan 8.250 nan 0.000 0.436 111 V N 2.030 121.971 119.914 0.046 0.000 2.521 111 V HA 0.090 4.210 4.120 0.001 0.000 0.286 111 V C 0.788 176.862 176.094 -0.034 0.000 1.034 111 V CA -0.289 62.018 62.300 0.012 0.000 1.045 111 V CB 0.552 32.394 31.823 0.031 0.000 0.974 111 V HN 0.930 nan 8.190 nan 0.000 0.480 112 A N 5.287 128.056 122.820 -0.085 0.000 2.387 112 A HA 0.357 4.678 4.320 0.001 0.000 0.251 112 A C -0.205 177.275 177.584 -0.172 0.000 1.113 112 A CA -0.145 51.764 52.037 -0.213 0.000 0.794 112 A CB -0.021 18.898 19.000 -0.135 0.000 1.069 112 A HN 0.748 nan 8.150 nan 0.000 0.506 113 Y N -0.449 119.812 120.300 -0.065 0.000 2.442 113 Y HA 0.370 4.920 4.550 0.001 0.000 0.330 113 Y C 0.392 176.085 175.900 -0.344 0.000 1.129 113 Y CA -0.593 57.396 58.100 -0.185 0.000 1.365 113 Y CB 0.405 38.741 38.460 -0.205 0.000 1.233 113 Y HN 0.257 nan 8.280 nan 0.000 0.529 114 V N 4.339 124.142 119.914 -0.185 0.000 2.472 114 V HA 0.197 4.318 4.120 0.001 0.000 0.290 114 V C -0.775 175.121 176.094 -0.330 0.000 1.037 114 V CA -1.102 61.086 62.300 -0.187 0.000 0.908 114 V CB 0.723 32.527 31.823 -0.033 0.000 0.985 114 V HN 0.560 nan 8.190 nan 0.000 0.454 115 Y N 3.454 123.800 120.300 0.078 0.000 2.356 115 Y HA 0.422 4.973 4.550 0.001 0.000 0.334 115 Y C 0.699 176.630 175.900 0.052 0.000 0.958 115 Y CA -0.747 57.390 58.100 0.061 0.000 1.196 115 Y CB 1.043 39.536 38.460 0.055 0.000 1.137 115 Y HN 0.475 nan 8.280 nan 0.000 0.485 116 K N 4.560 125.058 120.400 0.163 0.000 2.319 116 K HA 0.106 4.427 4.320 0.001 0.000 0.265 116 K C -1.735 174.936 176.600 0.117 0.000 1.000 116 K CA -1.341 55.015 56.287 0.116 0.000 0.943 116 K CB 0.573 33.122 32.500 0.080 0.000 0.950 116 K HN 0.407 nan 8.250 nan 0.000 0.485 117 P HA 0.073 nan 4.420 nan 0.000 0.254 117 P C -0.714 176.640 177.300 0.091 0.000 1.494 117 P CA 0.029 63.177 63.100 0.080 0.000 0.961 117 P CB 0.168 31.906 31.700 0.063 0.000 1.493 118 N N 2.723 121.489 118.700 0.110 0.000 3.245 118 N HA 0.036 4.777 4.740 0.001 0.000 0.296 118 N C 0.335 175.923 175.510 0.129 0.000 1.254 118 N CA 0.126 53.242 53.050 0.111 0.000 1.190 118 N CB -0.491 38.055 38.487 0.098 0.000 1.460 118 N HN 0.296 nan 8.380 nan 0.000 0.538 119 N N -1.775 117.000 118.700 0.125 0.000 2.381 119 N HA 0.036 4.776 4.740 0.001 0.000 0.257 119 N C 0.488 176.059 175.510 0.101 0.000 1.409 119 N CA -0.281 52.846 53.050 0.128 0.000 0.836 119 N CB -0.311 38.230 38.487 0.090 0.000 1.384 119 N HN -0.170 nan 8.380 nan 0.000 0.490 120 T N -0.143 114.449 114.554 0.064 0.000 2.759 120 T HA -0.110 4.240 4.350 0.001 0.000 0.269 120 T C 0.574 175.203 174.700 -0.119 0.000 1.042 120 T CA 1.352 63.404 62.100 -0.079 0.000 1.140 120 T CB -0.259 68.487 68.868 -0.203 0.000 0.864 120 T HN 0.410 nan 8.240 nan 0.000 0.455 121 H N 0.529 119.612 119.070 0.022 0.000 2.519 121 H HA 0.304 4.861 4.556 0.001 0.000 0.289 121 H C 1.847 177.217 175.328 0.070 0.000 1.040 121 H CA -0.176 55.851 56.048 -0.035 0.000 1.165 121 H CB -0.106 29.492 29.762 -0.273 0.000 1.462 121 H HN 0.552 nan 8.280 nan 0.000 0.555 122 E N 0.965 121.268 120.200 0.173 0.000 2.058 122 E HA -0.194 4.156 4.350 0.001 0.000 0.194 122 E C 1.347 178.012 176.600 0.107 0.000 0.997 122 E CA 1.050 57.529 56.400 0.131 0.000 0.801 122 E CB 0.468 30.225 29.700 0.095 0.000 0.746 122 E HN 0.289 nan 8.360 nan 0.000 0.450 123 Q N -0.229 119.635 119.800 0.107 0.000 2.084 123 Q HA -0.194 4.146 4.340 0.001 0.000 0.202 123 Q C 2.136 178.208 176.000 0.119 0.000 0.978 123 Q CA 1.531 57.387 55.803 0.088 0.000 0.844 123 Q CB -0.835 27.947 28.738 0.074 0.000 0.898 123 Q HN 0.465 nan 8.270 nan 0.000 0.426 124 H N 1.068 120.155 119.070 0.027 0.000 2.321 124 H HA -0.082 4.475 4.556 0.001 0.000 0.295 124 H C 1.948 177.271 175.328 -0.008 0.000 1.102 124 H CA 1.657 57.705 56.048 -0.001 0.000 1.266 124 H CB -0.320 29.424 29.762 -0.029 0.000 1.363 124 H HN 0.133 nan 8.280 nan 0.000 0.492 125 L N -0.546 120.653 121.223 -0.039 0.000 2.156 125 L HA -0.055 4.285 4.340 0.001 0.000 0.208 125 L C 2.784 179.615 176.870 -0.066 0.000 1.095 125 L CA 0.940 55.705 54.840 -0.125 0.000 0.770 125 L CB -0.268 41.775 42.059 -0.027 0.000 0.914 125 L HN 0.202 nan 8.230 nan 0.000 0.439 126 R N 0.103 120.596 120.500 -0.012 0.000 2.148 126 R HA -0.134 4.206 4.340 0.001 0.000 0.227 126 R C 2.236 178.511 176.300 -0.042 0.000 1.103 126 R CA 1.028 57.118 56.100 -0.018 0.000 0.983 126 R CB 0.003 30.305 30.300 0.002 0.000 0.874 126 R HN 0.274 nan 8.270 nan 0.000 0.451 127 K N -0.281 120.102 120.400 -0.028 0.000 2.057 127 K HA -0.035 4.285 4.320 0.001 0.000 0.206 127 K C 2.103 178.667 176.600 -0.061 0.000 1.050 127 K CA 1.573 57.844 56.287 -0.027 0.000 0.935 127 K CB 0.074 32.590 32.500 0.027 0.000 0.715 127 K HN -0.001 nan 8.250 nan 0.000 0.439 128 S N 0.851 116.492 115.700 -0.098 0.000 2.383 128 S HA -0.164 4.306 4.470 0.001 0.000 0.227 128 S C 1.857 176.403 174.600 -0.089 0.000 1.026 128 S CA 1.106 59.240 58.200 -0.109 0.000 0.981 128 S CB -0.108 62.989 63.200 -0.172 0.000 0.818 128 S HN 0.344 nan 8.310 nan 0.000 0.472 129 E N 1.189 121.340 120.200 -0.082 0.000 2.106 129 E HA -0.102 4.249 4.350 0.001 0.000 0.192 129 E C 2.147 178.614 176.600 -0.222 0.000 0.984 129 E CA 0.847 57.199 56.400 -0.080 0.000 0.806 129 E CB -0.198 29.485 29.700 -0.029 0.000 0.750 129 E HN 0.478 nan 8.360 nan 0.000 0.458 130 A N 0.814 123.520 122.820 -0.189 0.000 1.877 130 A HA -0.272 4.049 4.320 0.001 0.000 0.216 130 A C 2.123 179.583 177.584 -0.207 0.000 1.186 130 A CA 1.845 53.749 52.037 -0.221 0.000 0.620 130 A CB -0.660 18.256 19.000 -0.140 0.000 0.822 130 A HN 0.282 nan 8.150 nan 0.000 0.443 131 Q N -0.224 119.494 119.800 -0.138 0.000 2.020 131 Q HA -0.054 4.286 4.340 0.001 0.000 0.202 131 Q C 2.110 178.044 176.000 -0.109 0.000 0.982 131 Q CA 2.346 58.088 55.803 -0.103 0.000 0.838 131 Q CB -0.657 28.043 28.738 -0.064 0.000 0.899 131 Q HN 0.555 nan 8.270 nan 0.000 0.423 132 A N 0.425 123.186 122.820 -0.099 0.000 1.948 132 A HA -0.268 4.053 4.320 0.001 0.000 0.220 132 A C 1.925 179.432 177.584 -0.128 0.000 1.177 132 A CA 1.970 53.984 52.037 -0.037 0.000 0.636 132 A CB -0.503 18.551 19.000 0.091 0.000 0.815 132 A HN 0.453 nan 8.150 nan 0.000 0.449 133 K N -0.057 120.048 120.400 -0.492 0.000 2.025 133 K HA -0.091 4.230 4.320 0.001 0.000 0.207 133 K C 1.997 178.441 176.600 -0.259 0.000 1.049 133 K CA 1.399 57.279 56.287 -0.679 0.000 0.933 133 K CB -0.196 31.663 32.500 -1.067 0.000 0.714 133 K HN 0.407 nan 8.250 nan 0.000 0.438 134 K N 1.374 121.647 120.400 -0.212 0.000 2.074 134 K HA -0.203 4.117 4.320 0.001 0.000 0.209 134 K C 1.683 178.246 176.600 -0.062 0.000 1.048 134 K CA 1.631 57.849 56.287 -0.115 0.000 0.926 134 K CB -0.136 32.307 32.500 -0.096 0.000 0.713 134 K HN 0.298 nan 8.250 nan 0.000 0.444 135 E N 0.812 120.983 120.200 -0.050 0.000 2.502 135 E HA -0.006 4.345 4.350 0.001 0.000 0.194 135 E C -0.489 176.124 176.600 0.023 0.000 1.062 135 E CA -0.069 56.325 56.400 -0.010 0.000 0.867 135 E CB 0.077 29.774 29.700 -0.005 0.000 0.888 135 E HN 0.150 nan 8.360 nan 0.000 0.510 136 K N 0.910 121.333 120.400 0.038 0.000 3.156 136 K HA -0.208 4.113 4.320 0.001 0.000 0.266 136 K C -0.487 176.189 176.600 0.126 0.000 0.966 136 K CA 0.322 56.674 56.287 0.109 0.000 0.719 136 K CB -1.628 30.917 32.500 0.075 0.000 1.333 136 K HN 0.278 nan 8.250 nan 0.000 0.468 137 L N 1.026 122.334 121.223 0.142 0.000 2.349 137 L HA 0.111 4.451 4.340 0.001 0.000 0.275 137 L C 1.548 178.384 176.870 -0.058 0.000 1.115 137 L CA -0.303 54.569 54.840 0.054 0.000 0.820 137 L CB 0.560 42.642 42.059 0.038 0.000 1.135 137 L HN 0.351 nan 8.230 nan 0.000 0.445 138 N N 1.761 120.356 118.700 -0.176 0.000 1.414 138 N HA -0.377 4.364 4.740 0.001 0.000 0.142 138 N C 1.246 176.300 175.510 -0.759 0.000 0.587 138 N CA 2.314 55.032 53.050 -0.554 0.000 1.068 138 N CB -0.701 37.352 38.487 -0.723 0.000 1.317 138 N HN 0.632 nan 8.380 nan 0.000 0.463 139 I N 0.064 119.968 120.570 -1.110 0.000 2.290 139 I HA -0.252 3.918 4.170 0.001 0.000 0.253 139 I C 1.639 177.365 176.117 -0.652 0.000 1.112 139 I CA 1.785 62.556 61.300 -0.880 0.000 1.377 139 I CB -0.294 37.032 38.000 -1.124 0.000 1.060 139 I HN 0.431 nan 8.210 nan 0.000 0.428 140 W N -0.107 121.104 121.300 -0.149 0.000 3.290 140 W HA 0.165 4.825 4.660 0.000 0.000 0.287 140 W C 1.577 178.072 176.519 -0.040 0.000 1.288 140 W CA -0.626 56.674 57.345 -0.075 0.000 1.725 140 W CB -0.217 29.195 29.460 -0.080 0.000 1.103 140 W HN -0.155 nan 8.180 nan 0.000 0.670 141 S N 0.000 115.760 115.700 0.100 0.000 2.498 141 S HA 0.000 4.471 4.470 0.001 0.000 0.327 141 S CA 0.000 58.261 58.200 0.102 0.000 1.107 141 S CB 0.000 63.263 63.200 0.105 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517