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 1snd_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYXXX XXXTHEQHLR 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 0.000 176.991 176.870 0.202 0.000 1.165 7 L CA 0.000 54.964 54.840 0.206 0.000 0.813 7 L CB 0.000 42.149 42.059 0.151 0.000 0.961 8 H N 2.507 121.653 119.070 0.125 0.000 2.466 8 H HA 0.504 5.060 4.556 -0.000 0.000 0.338 8 H C -0.704 174.667 175.328 0.072 0.000 1.091 8 H CA -0.765 55.336 56.048 0.088 0.000 1.207 8 H CB 1.697 31.528 29.762 0.115 0.000 1.466 8 H HN 0.318 nan 8.280 nan 0.000 0.493 9 K N 3.499 123.676 120.400 -0.372 0.000 2.185 9 K HA 0.218 4.538 4.320 -0.000 0.000 0.271 9 K C -0.408 175.919 176.600 -0.455 0.000 1.013 9 K CA -0.469 55.592 56.287 -0.376 0.000 0.943 9 K CB 1.004 33.284 32.500 -0.366 0.000 0.998 9 K HN 0.622 nan 8.250 nan 0.000 0.468 10 E N 2.401 122.468 120.200 -0.222 0.000 2.343 10 E HA 0.270 4.620 4.350 -0.000 0.000 0.278 10 E C -2.640 173.962 176.600 0.003 0.000 0.910 10 E CA -1.941 54.434 56.400 -0.041 0.000 0.757 10 E CB 2.211 32.059 29.700 0.247 0.000 1.218 10 E HN 0.402 nan 8.360 nan 0.000 0.435 11 P HA 0.388 nan 4.420 nan 0.000 0.274 11 P C -1.172 176.190 177.300 0.104 0.000 1.246 11 P CA -0.294 62.823 63.100 0.028 0.000 0.795 11 P CB 0.988 32.697 31.700 0.014 0.000 1.006 12 A N 0.688 123.547 122.820 0.065 0.000 2.589 12 A HA 0.600 4.920 4.320 -0.000 0.000 0.296 12 A C -0.803 176.814 177.584 0.055 0.000 1.062 12 A CA -0.453 51.645 52.037 0.102 0.000 0.686 12 A CB 0.831 19.852 19.000 0.034 0.000 1.282 12 A HN 0.400 nan 8.150 nan 0.000 0.404 13 T N 2.890 117.490 114.554 0.076 0.000 2.795 13 T HA 0.470 4.820 4.350 -0.000 0.000 0.282 13 T C 0.256 174.992 174.700 0.059 0.000 0.980 13 T CA -0.429 61.704 62.100 0.054 0.000 1.012 13 T CB 0.937 69.836 68.868 0.051 0.000 0.936 13 T HN 0.595 nan 8.240 nan 0.000 0.457 14 L N 3.906 125.153 121.223 0.040 0.000 2.483 14 L HA 0.284 4.624 4.340 -0.000 0.000 0.276 14 L C 0.282 177.182 176.870 0.051 0.000 1.213 14 L CA 0.482 55.348 54.840 0.043 0.000 0.843 14 L CB 0.410 42.485 42.059 0.025 0.000 1.107 14 L HN 0.803 nan 8.230 nan 0.000 0.487 15 I N 1.821 122.427 120.570 0.059 0.000 3.739 15 I HA 0.141 4.311 4.170 -0.000 0.000 0.272 15 I C -0.078 176.066 176.117 0.044 0.000 1.167 15 I CA -0.044 61.289 61.300 0.055 0.000 1.386 15 I CB 0.579 38.621 38.000 0.070 0.000 1.490 15 I HN 0.527 nan 8.210 nan 0.000 0.452 16 K N 0.957 121.387 120.400 0.049 0.000 2.600 16 K HA 0.564 4.884 4.320 -0.000 0.000 0.262 16 K C -1.725 174.901 176.600 0.043 0.000 0.935 16 K CA -0.532 55.778 56.287 0.038 0.000 0.866 16 K CB 1.697 34.217 32.500 0.034 0.000 1.354 16 K HN 0.037 nan 8.250 nan 0.000 0.419 17 A N 3.883 126.724 122.820 0.034 0.000 2.363 17 A HA 0.484 4.804 4.320 -0.000 0.000 0.270 17 A C 0.334 177.938 177.584 0.033 0.000 1.121 17 A CA -0.413 51.646 52.037 0.037 0.000 0.800 17 A CB 0.135 19.153 19.000 0.030 0.000 1.052 17 A HN 0.745 nan 8.150 nan 0.000 0.493 18 I N 0.164 120.756 120.570 0.035 0.000 3.445 18 I HA 0.190 4.360 4.170 -0.000 0.000 0.288 18 I C 0.363 176.494 176.117 0.022 0.000 1.198 18 I CA 0.689 62.004 61.300 0.025 0.000 1.417 18 I CB 0.440 38.452 38.000 0.020 0.000 1.205 18 I HN 0.685 nan 8.210 nan 0.000 0.448 19 D N -1.916 118.502 120.400 0.030 0.000 2.779 19 D HA 0.266 4.906 4.640 -0.000 0.000 0.331 19 D C 0.675 177.003 176.300 0.046 0.000 1.331 19 D CA 0.148 54.167 54.000 0.032 0.000 0.866 19 D CB 0.825 41.636 40.800 0.018 0.000 1.409 19 D HN -0.084 nan 8.370 nan 0.000 0.486 20 G N -0.355 108.476 108.800 0.052 0.000 2.443 20 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.219 20 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.219 20 G C 0.724 175.655 174.900 0.051 0.000 1.131 20 G CA 1.400 46.539 45.100 0.065 0.000 0.775 20 G HN 0.543 nan 8.290 nan 0.000 0.547 21 D N -1.228 119.193 120.400 0.035 0.000 2.398 21 D HA 0.132 4.772 4.640 -0.000 0.000 0.210 21 D C 0.336 176.654 176.300 0.031 0.000 1.094 21 D CA 0.030 54.046 54.000 0.026 0.000 0.839 21 D CB 0.114 40.923 40.800 0.015 0.000 0.963 21 D HN 0.015 nan 8.370 nan 0.000 0.506 22 T N 0.131 114.707 114.554 0.037 0.000 2.928 22 T HA 0.533 4.883 4.350 -0.000 0.000 0.296 22 T C -0.958 173.780 174.700 0.063 0.000 1.000 22 T CA -0.608 61.520 62.100 0.047 0.000 0.989 22 T CB 2.326 71.206 68.868 0.019 0.000 1.005 22 T HN -0.140 nan 8.240 nan 0.000 0.442 23 V N 3.217 123.191 119.914 0.100 0.000 2.588 23 V HA 0.519 4.639 4.120 -0.000 0.000 0.304 23 V C -0.059 176.134 176.094 0.165 0.000 1.042 23 V CA -1.109 61.254 62.300 0.105 0.000 0.877 23 V CB 2.084 33.956 31.823 0.081 0.000 0.996 23 V HN 0.756 nan 8.190 nan 0.000 0.425 24 K N 4.763 125.240 120.400 0.128 0.000 2.276 24 K HA 0.687 5.007 4.320 -0.000 0.000 0.285 24 K C -1.254 175.452 176.600 0.177 0.000 1.062 24 K CA -0.315 56.061 56.287 0.148 0.000 0.918 24 K CB 0.572 33.125 32.500 0.089 0.000 1.055 24 K HN 0.624 nan 8.250 nan 0.000 0.477 25 L N 3.574 124.967 121.223 0.283 0.000 2.323 25 L HA 0.508 4.848 4.340 -0.000 0.000 0.265 25 L C -0.482 176.557 176.870 0.281 0.000 1.012 25 L CA -1.406 53.587 54.840 0.255 0.000 0.820 25 L CB 1.799 43.996 42.059 0.230 0.000 1.334 25 L HN 0.620 nan 8.230 nan 0.000 0.427 26 M N 2.389 122.118 119.600 0.215 0.000 2.206 26 M HA 0.276 4.756 4.480 -0.000 0.000 0.353 26 M C -1.505 174.953 176.300 0.263 0.000 1.242 26 M CA -0.187 55.233 55.300 0.199 0.000 1.179 26 M CB 0.018 32.688 32.600 0.117 0.000 1.374 26 M HN 0.332 nan 8.290 nan 0.000 0.427 27 Y N 4.920 125.336 120.300 0.193 0.000 2.342 27 Y HA 0.401 4.951 4.550 -0.000 0.000 0.338 27 Y C 0.041 176.033 175.900 0.154 0.000 0.965 27 Y CA -0.519 57.706 58.100 0.209 0.000 1.159 27 Y CB 0.630 39.333 38.460 0.404 0.000 1.157 27 Y HN 0.796 nan 8.280 nan 0.000 0.486 28 K N 4.820 125.022 120.400 -0.329 0.000 3.096 28 K HA -0.231 4.089 4.320 -0.000 0.000 0.266 28 K C 0.885 177.416 176.600 -0.114 0.000 1.043 28 K CA 0.863 56.957 56.287 -0.321 0.000 0.758 28 K CB -1.602 30.567 32.500 -0.552 0.000 1.260 28 K HN 1.297 nan 8.250 nan 0.000 0.481 29 G N -0.852 107.926 108.800 -0.036 0.000 2.205 29 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.261 29 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.261 29 G C -0.165 174.752 174.900 0.029 0.000 0.980 29 G CA 0.589 45.689 45.100 -0.000 0.000 0.632 29 G HN 0.284 nan 8.290 nan 0.000 0.533 30 Q N 0.138 119.972 119.800 0.056 0.000 2.353 30 Q HA 0.486 4.826 4.340 -0.000 0.000 0.268 30 Q C -2.727 173.350 176.000 0.127 0.000 1.045 30 Q CA -1.992 53.859 55.803 0.080 0.000 0.811 30 Q CB 2.249 31.030 28.738 0.071 0.000 1.305 30 Q HN 0.128 nan 8.270 nan 0.000 0.447 31 P HA 0.175 nan 4.420 nan 0.000 0.267 31 P C -0.557 176.805 177.300 0.104 0.000 1.205 31 P CA 0.428 63.592 63.100 0.107 0.000 0.765 31 P CB 0.545 32.286 31.700 0.067 0.000 0.828 32 M N 1.837 121.518 119.600 0.135 0.000 2.378 32 M HA 0.250 4.730 4.480 -0.000 0.000 0.289 32 M C -0.883 175.391 176.300 -0.044 0.000 1.136 32 M CA -0.267 55.032 55.300 -0.001 0.000 0.917 32 M CB 2.711 35.337 32.600 0.043 0.000 1.669 32 M HN 0.138 nan 8.290 nan 0.000 0.461 33 T N 3.337 117.768 114.554 -0.205 0.000 2.767 33 T HA 0.657 5.007 4.350 -0.000 0.000 0.284 33 T C -0.895 173.633 174.700 -0.286 0.000 0.973 33 T CA -0.146 61.895 62.100 -0.098 0.000 0.996 33 T CB 0.398 69.234 68.868 -0.053 0.000 0.927 33 T HN 0.268 nan 8.240 nan 0.000 0.456 34 F N 2.002 121.962 119.950 0.016 0.000 2.469 34 F HA 0.660 5.187 4.527 -0.000 0.000 0.332 34 F C 0.436 176.230 175.800 -0.009 0.000 1.103 34 F CA -1.255 56.747 58.000 0.003 0.000 0.979 34 F CB 1.550 40.538 39.000 -0.020 0.000 1.137 34 F HN 0.270 nan 8.300 nan 0.000 0.463 35 R N 2.961 123.549 120.500 0.146 0.000 2.346 35 R HA 0.531 4.871 4.340 -0.000 0.000 0.311 35 R C -1.423 174.910 176.300 0.055 0.000 0.983 35 R CA -0.440 55.703 56.100 0.072 0.000 0.880 35 R CB 0.574 30.896 30.300 0.038 0.000 1.100 35 R HN 0.749 nan 8.270 nan 0.000 0.453 36 L N 5.562 126.798 121.223 0.022 0.000 2.462 36 L HA 0.172 4.512 4.340 -0.000 0.000 0.272 36 L C 0.229 177.062 176.870 -0.061 0.000 1.166 36 L CA -0.124 54.703 54.840 -0.022 0.000 0.880 36 L CB 0.351 42.404 42.059 -0.009 0.000 1.142 36 L HN 0.520 nan 8.230 nan 0.000 0.473 37 L N 5.119 126.241 121.223 -0.168 0.000 2.426 37 L HA 0.085 4.425 4.340 -0.000 0.000 0.271 37 L C 0.997 177.815 176.870 -0.087 0.000 1.169 37 L CA -0.148 54.558 54.840 -0.224 0.000 0.836 37 L CB 0.640 42.322 42.059 -0.627 0.000 1.112 37 L HN 0.634 nan 8.230 nan 0.000 0.465 38 L N 2.358 123.563 121.223 -0.030 0.000 4.179 38 L HA -0.205 4.135 4.340 -0.000 0.000 0.418 38 L C -0.513 176.375 176.870 0.030 0.000 1.168 38 L CA 0.300 55.160 54.840 0.032 0.000 0.972 38 L CB -1.309 40.815 42.059 0.107 0.000 2.005 38 L HN 0.524 nan 8.230 nan 0.000 0.935 39 V N -4.810 115.112 119.914 0.014 0.000 2.971 39 V HA 0.768 4.888 4.120 -0.000 0.000 0.309 39 V C -0.715 175.384 176.094 0.007 0.000 1.130 39 V CA -0.873 61.431 62.300 0.007 0.000 0.964 39 V CB 2.502 34.324 31.823 -0.002 0.000 1.029 39 V HN 0.052 nan 8.190 nan 0.000 0.427 40 D N 2.887 123.292 120.400 0.008 0.000 2.481 40 D HA 0.522 5.162 4.640 -0.000 0.000 0.246 40 D C -0.048 176.259 176.300 0.011 0.000 1.109 40 D CA 0.062 54.071 54.000 0.016 0.000 0.845 40 D CB 2.080 42.897 40.800 0.028 0.000 1.160 40 D HN 1.024 nan 8.370 nan 0.000 0.534 41 T N -0.525 114.039 114.554 0.016 0.000 2.867 41 T HA 0.558 4.908 4.350 -0.000 0.000 0.282 41 T C -2.534 172.194 174.700 0.046 0.000 1.000 41 T CA -1.972 60.139 62.100 0.017 0.000 1.042 41 T CB 1.792 70.670 68.868 0.016 0.000 0.973 41 T HN -0.014 nan 8.240 nan 0.000 0.465 42 P HA 0.244 nan 4.420 nan 0.000 0.269 42 P C -0.585 176.765 177.300 0.084 0.000 1.209 42 P CA -0.065 63.084 63.100 0.081 0.000 0.776 42 P CB 0.572 32.336 31.700 0.106 0.000 0.876 43 E N -0.028 120.233 120.200 0.103 0.000 2.256 43 E HA 0.255 4.605 4.350 -0.000 0.000 0.267 43 E C 0.846 177.494 176.600 0.080 0.000 0.892 43 E CA -0.605 55.851 56.400 0.094 0.000 0.775 43 E CB 1.275 31.043 29.700 0.114 0.000 1.207 43 E HN 0.400 nan 8.360 nan 0.000 0.420 44 T N -1.174 113.415 114.554 0.058 0.000 3.035 44 T HA 0.041 4.391 4.350 -0.000 0.000 0.259 44 T C 0.798 175.525 174.700 0.044 0.000 1.078 44 T CA 0.429 62.555 62.100 0.043 0.000 1.132 44 T CB 0.034 68.922 68.868 0.033 0.000 0.900 44 T HN 0.207 nan 8.240 nan 0.000 0.480 45 K N 1.630 122.057 120.400 0.044 0.000 3.174 45 K HA 0.197 4.517 4.320 -0.000 0.000 0.207 45 K C -0.468 176.149 176.600 0.028 0.000 1.190 45 K CA -0.472 55.829 56.287 0.024 0.000 1.054 45 K CB 0.241 32.735 32.500 -0.010 0.000 1.154 45 K HN 0.398 nan 8.250 nan 0.000 0.495 46 H N 2.471 121.528 119.070 -0.022 0.000 2.690 46 H HA 0.083 4.639 4.556 -0.000 0.000 0.314 46 H C -1.562 173.750 175.328 -0.026 0.000 1.069 46 H CA -1.717 54.316 56.048 -0.024 0.000 1.436 46 H CB 1.411 31.166 29.762 -0.012 0.000 1.462 46 H HN 0.127 nan 8.280 nan 0.000 0.511 47 P HA -0.181 nan 4.420 nan 0.000 0.216 47 P C 0.565 177.918 177.300 0.088 0.000 1.157 47 P CA 1.706 64.774 63.100 -0.053 0.000 0.880 47 P CB 0.581 32.191 31.700 -0.151 0.000 0.791 48 K N -0.749 119.811 120.400 0.266 0.000 2.287 48 K HA 0.109 4.429 4.320 -0.000 0.000 0.199 48 K C 2.223 178.915 176.600 0.152 0.000 1.061 48 K CA 0.467 56.875 56.287 0.201 0.000 0.976 48 K CB 0.189 32.799 32.500 0.182 0.000 0.898 48 K HN 0.076 nan 8.250 nan 0.000 0.492 49 K N 0.300 120.808 120.400 0.181 0.000 2.166 49 K HA 0.082 4.402 4.320 -0.000 0.000 0.201 49 K C 1.159 177.755 176.600 -0.007 0.000 1.052 49 K CA 0.762 56.992 56.287 -0.094 0.000 0.969 49 K CB 0.377 32.590 32.500 -0.479 0.000 0.761 49 K HN 0.284 nan 8.250 nan 0.000 0.459 50 G N 0.907 109.758 108.800 0.085 0.000 2.728 50 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.269 50 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.269 50 G C -0.373 174.556 174.900 0.049 0.000 1.334 50 G CA -0.170 44.964 45.100 0.058 0.000 0.974 50 G HN 0.036 nan 8.290 nan 0.000 0.550 51 V N 2.759 122.681 119.914 0.013 0.000 2.364 51 V HA 0.512 4.632 4.120 -0.000 0.000 0.272 51 V C 0.432 176.514 176.094 -0.019 0.000 1.036 51 V CA -0.222 62.082 62.300 0.006 0.000 0.880 51 V CB 1.102 32.924 31.823 -0.001 0.000 0.991 51 V HN 0.603 nan 8.190 nan 0.000 0.460 52 E N 2.899 123.092 120.200 -0.012 0.000 2.280 52 E HA 0.343 4.693 4.350 -0.000 0.000 0.264 52 E C -0.256 176.327 176.600 -0.027 0.000 1.064 52 E CA -0.916 55.465 56.400 -0.032 0.000 0.900 52 E CB 1.568 31.257 29.700 -0.018 0.000 1.123 52 E HN 0.505 nan 8.360 nan 0.000 0.418 53 K N 1.240 121.611 120.400 -0.048 0.000 2.412 53 K HA -0.063 4.257 4.320 -0.000 0.000 0.281 53 K C -0.801 175.788 176.600 -0.017 0.000 1.027 53 K CA 0.238 56.446 56.287 -0.133 0.000 0.989 53 K CB 0.133 32.533 32.500 -0.168 0.000 0.935 53 K HN 0.551 nan 8.250 nan 0.000 0.475 54 Y N 0.415 120.711 120.300 -0.006 0.000 4.936 54 Y HA -0.269 4.281 4.550 -0.000 0.000 0.260 54 Y C 1.327 177.229 175.900 0.003 0.000 0.928 54 Y CA 1.163 59.261 58.100 -0.003 0.000 1.869 54 Y CB -1.994 36.458 38.460 -0.013 0.000 1.344 54 Y HN 0.912 nan 8.280 nan 0.000 0.521 55 G N -0.336 108.527 108.800 0.105 0.000 2.404 55 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.215 55 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.215 55 G C -0.540 174.404 174.900 0.072 0.000 1.174 55 G CA 1.458 46.606 45.100 0.080 0.000 0.780 55 G HN 0.395 nan 8.290 nan 0.000 0.537 56 P HA 0.001 nan 4.420 nan 0.000 0.217 56 P C 1.453 178.801 177.300 0.080 0.000 1.150 56 P CA 1.157 64.287 63.100 0.050 0.000 0.832 56 P CB 0.126 31.840 31.700 0.024 0.000 0.787 57 E N -0.132 120.133 120.200 0.108 0.000 2.031 57 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 57 E C 2.170 178.865 176.600 0.159 0.000 0.994 57 E CA 1.697 58.185 56.400 0.147 0.000 0.800 57 E CB -1.322 28.505 29.700 0.212 0.000 0.752 57 E HN 0.113 nan 8.360 nan 0.000 0.447 58 A N 0.239 123.135 122.820 0.127 0.000 1.933 58 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 58 A C 2.322 179.994 177.584 0.146 0.000 1.175 58 A CA 1.911 54.012 52.037 0.107 0.000 0.628 58 A CB -0.847 18.183 19.000 0.051 0.000 0.814 58 A HN 0.257 nan 8.150 nan 0.000 0.444 59 S N -0.292 115.474 115.700 0.110 0.000 2.356 59 S HA -0.062 4.408 4.470 -0.000 0.000 0.223 59 S C 2.208 176.868 174.600 0.100 0.000 1.032 59 S CA 1.658 59.913 58.200 0.092 0.000 1.005 59 S CB -0.512 62.726 63.200 0.063 0.000 0.867 59 S HN 0.840 nan 8.310 nan 0.000 0.449 60 A N 0.422 123.304 122.820 0.104 0.000 1.933 60 A HA -0.010 4.310 4.320 -0.000 0.000 0.218 60 A C 1.985 179.624 177.584 0.091 0.000 1.175 60 A CA 1.625 53.711 52.037 0.081 0.000 0.628 60 A CB -1.070 17.976 19.000 0.078 0.000 0.814 60 A HN 0.664 nan 8.150 nan 0.000 0.444 61 F N 1.243 121.203 119.950 0.017 0.000 2.075 61 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 61 F C 2.587 178.389 175.800 0.003 0.000 1.113 61 F CA 2.364 60.370 58.000 0.010 0.000 1.218 61 F CB -0.704 38.301 39.000 0.009 0.000 0.984 61 F HN 0.213 nan 8.300 nan 0.000 0.472 62 T N 0.606 115.324 114.554 0.273 0.000 2.652 62 T HA -0.273 4.077 4.350 -0.000 0.000 0.267 62 T C 2.013 176.728 174.700 0.026 0.000 1.039 62 T CA 1.839 64.033 62.100 0.157 0.000 1.153 62 T CB -0.409 68.539 68.868 0.134 0.000 0.863 62 T HN 0.230 nan 8.240 nan 0.000 0.428 63 K N 1.121 121.534 120.400 0.022 0.000 2.020 63 K HA -0.219 4.101 4.320 -0.000 0.000 0.212 63 K C 2.403 178.975 176.600 -0.047 0.000 1.050 63 K CA 1.828 58.112 56.287 -0.004 0.000 0.929 63 K CB -0.177 32.328 32.500 0.007 0.000 0.714 63 K HN 0.226 nan 8.250 nan 0.000 0.443 64 K N 0.493 120.839 120.400 -0.090 0.000 2.026 64 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 64 K C 2.296 178.794 176.600 -0.171 0.000 1.048 64 K CA 1.743 57.950 56.287 -0.133 0.000 0.929 64 K CB -0.160 32.236 32.500 -0.175 0.000 0.713 64 K HN 0.225 nan 8.250 nan 0.000 0.439 65 M N 0.297 119.743 119.600 -0.256 0.000 2.117 65 M HA -0.148 4.332 4.480 -0.000 0.000 0.262 65 M C 1.918 178.156 176.300 -0.103 0.000 1.065 65 M CA 1.437 56.599 55.300 -0.230 0.000 1.114 65 M CB 0.062 32.493 32.600 -0.283 0.000 1.361 65 M HN 0.119 nan 8.290 nan 0.000 0.408 66 V N 0.123 119.998 119.914 -0.066 0.000 2.535 66 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 66 V C 1.718 177.797 176.094 -0.026 0.000 1.045 66 V CA 1.776 64.057 62.300 -0.031 0.000 1.058 66 V CB -0.313 31.505 31.823 -0.008 0.000 0.689 66 V HN 0.536 nan 8.190 nan 0.000 0.461 67 E N 0.012 120.193 120.200 -0.032 0.000 2.285 67 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 67 E C 1.160 177.744 176.600 -0.027 0.000 0.997 67 E CA 0.711 57.097 56.400 -0.023 0.000 0.845 67 E CB -0.010 29.677 29.700 -0.021 0.000 0.782 67 E HN 0.580 nan 8.360 nan 0.000 0.491 68 N N 0.410 119.085 118.700 -0.041 0.000 2.270 68 N HA 0.104 4.844 4.740 -0.000 0.000 0.198 68 N C -0.232 175.259 175.510 -0.032 0.000 1.117 68 N CA 0.033 53.059 53.050 -0.039 0.000 0.845 68 N CB 0.841 39.297 38.487 -0.052 0.000 0.980 68 N HN -0.021 nan 8.380 nan 0.000 0.486 69 A N 0.848 123.652 122.820 -0.027 0.000 2.316 69 A HA 0.285 4.605 4.320 -0.000 0.000 0.284 69 A C 1.080 178.658 177.584 -0.010 0.000 1.115 69 A CA -0.336 51.691 52.037 -0.017 0.000 0.812 69 A CB 1.029 20.022 19.000 -0.011 0.000 1.064 69 A HN 0.063 nan 8.150 nan 0.000 0.489 70 K N 0.554 120.950 120.400 -0.007 0.000 2.166 70 K HA 0.058 4.378 4.320 -0.000 0.000 0.201 70 K C -0.212 176.386 176.600 -0.003 0.000 1.052 70 K CA 0.931 57.215 56.287 -0.005 0.000 0.969 70 K CB 0.091 32.588 32.500 -0.005 0.000 0.761 70 K HN 0.582 nan 8.250 nan 0.000 0.459 71 K N 1.305 121.704 120.400 -0.002 0.000 2.463 71 K HA 0.415 4.735 4.320 -0.000 0.000 0.255 71 K C -0.954 175.648 176.600 0.002 0.000 0.942 71 K CA -0.265 56.020 56.287 -0.003 0.000 0.814 71 K CB 2.342 34.837 32.500 -0.009 0.000 1.122 71 K HN -0.077 nan 8.250 nan 0.000 0.425 72 I N 2.272 122.841 120.570 -0.001 0.000 2.525 72 I HA 0.311 4.481 4.170 -0.000 0.000 0.301 72 I C -0.270 175.837 176.117 -0.018 0.000 0.992 72 I CA -0.563 60.736 61.300 -0.002 0.000 1.162 72 I CB 1.792 39.784 38.000 -0.013 0.000 1.332 72 I HN 0.559 nan 8.210 nan 0.000 0.458 73 E N 4.023 124.215 120.200 -0.013 0.000 2.383 73 E HA 0.524 4.874 4.350 -0.000 0.000 0.275 73 E C -1.537 175.011 176.600 -0.087 0.000 0.918 73 E CA -0.802 55.560 56.400 -0.063 0.000 0.764 73 E CB 3.139 32.769 29.700 -0.116 0.000 1.252 73 E HN 0.359 nan 8.360 nan 0.000 0.449 74 V N -1.219 118.543 119.914 -0.253 0.000 2.628 74 V HA 0.671 4.791 4.120 -0.000 0.000 0.306 74 V C -0.556 175.233 176.094 -0.508 0.000 1.045 74 V CA -0.667 61.338 62.300 -0.491 0.000 0.905 74 V CB 1.776 32.995 31.823 -1.006 0.000 0.997 74 V HN 0.795 nan 8.190 nan 0.000 0.436 75 E N 2.923 122.892 120.200 -0.384 0.000 2.234 75 E HA 0.621 4.971 4.350 -0.000 0.000 0.266 75 E C -1.887 174.561 176.600 -0.253 0.000 0.877 75 E CA -0.689 55.598 56.400 -0.189 0.000 0.758 75 E CB 1.824 31.651 29.700 0.212 0.000 1.170 75 E HN 0.666 nan 8.360 nan 0.000 0.415 76 F N 1.810 121.851 119.950 0.152 0.000 2.458 76 F HA 0.264 4.791 4.527 -0.000 0.000 0.330 76 F C 0.779 176.667 175.800 0.147 0.000 1.082 76 F CA -0.863 57.196 58.000 0.098 0.000 0.995 76 F CB 1.029 40.075 39.000 0.077 0.000 1.170 76 F HN 0.348 nan 8.300 nan 0.000 0.478 77 D N 1.981 122.552 120.400 0.285 0.000 2.389 77 D HA 0.014 4.654 4.640 -0.000 0.000 0.247 77 D C 0.863 177.280 176.300 0.195 0.000 1.128 77 D CA -0.039 54.090 54.000 0.215 0.000 0.884 77 D CB 1.161 42.024 40.800 0.105 0.000 1.194 77 D HN 0.768 nan 8.370 nan 0.000 0.441 78 K N 2.263 122.762 120.400 0.165 0.000 2.362 78 K HA -0.008 4.312 4.320 -0.000 0.000 0.200 78 K C 1.278 177.928 176.600 0.082 0.000 1.046 78 K CA 0.713 57.074 56.287 0.123 0.000 0.952 78 K CB 0.199 32.762 32.500 0.106 0.000 0.753 78 K HN 0.329 nan 8.250 nan 0.000 0.466 79 G N 1.933 110.781 108.800 0.080 0.000 2.593 79 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.212 79 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.212 79 G C -0.474 174.452 174.900 0.043 0.000 1.934 79 G CA -0.198 44.934 45.100 0.053 0.000 0.861 79 G HN 0.445 nan 8.290 nan 0.000 0.629 80 Q N 0.219 120.044 119.800 0.043 0.000 2.274 80 Q HA 0.327 4.667 4.340 -0.000 0.000 0.280 80 Q C 0.365 176.388 176.000 0.040 0.000 1.047 80 Q CA 0.290 56.111 55.803 0.031 0.000 0.907 80 Q CB 1.329 30.083 28.738 0.027 0.000 1.171 80 Q HN 0.516 nan 8.270 nan 0.000 0.381 81 R N 1.428 121.939 120.500 0.017 0.000 2.576 81 R HA 0.194 4.534 4.340 -0.000 0.000 0.237 81 R C -0.476 175.821 176.300 -0.006 0.000 0.917 81 R CA 0.619 56.724 56.100 0.009 0.000 1.002 81 R CB 1.356 31.613 30.300 -0.070 0.000 1.428 81 R HN 0.787 nan 8.270 nan 0.000 0.603 82 T N 0.177 114.720 114.554 -0.018 0.000 2.868 82 T HA 0.257 4.607 4.350 -0.000 0.000 0.306 82 T C -1.729 172.960 174.700 -0.019 0.000 1.224 82 T CA -0.957 61.124 62.100 -0.031 0.000 1.012 82 T CB 2.151 70.987 68.868 -0.054 0.000 1.221 82 T HN 0.155 nan 8.240 nan 0.000 0.499 83 D N -0.408 119.985 120.400 -0.012 0.000 2.525 83 D HA 0.312 4.952 4.640 -0.000 0.000 0.249 83 D C 0.975 177.240 176.300 -0.059 0.000 1.072 83 D CA -1.031 52.963 54.000 -0.010 0.000 1.067 83 D CB 0.815 41.648 40.800 0.054 0.000 1.282 83 D HN 0.585 nan 8.370 nan 0.000 0.587 84 K N -0.833 119.470 120.400 -0.161 0.000 2.442 84 K HA -0.151 4.168 4.320 -0.000 0.000 0.198 84 K C 0.543 176.947 176.600 -0.327 0.000 1.044 84 K CA 1.037 57.150 56.287 -0.289 0.000 0.948 84 K CB -0.482 31.767 32.500 -0.417 0.000 0.762 84 K HN 0.360 nan 8.250 nan 0.000 0.472 85 Y N 0.406 120.683 120.300 -0.037 0.000 2.466 85 Y HA 0.236 4.786 4.550 -0.000 0.000 0.272 85 Y C 1.632 177.503 175.900 -0.048 0.000 1.169 85 Y CA 0.274 58.351 58.100 -0.039 0.000 1.285 85 Y CB 0.795 39.232 38.460 -0.039 0.000 1.078 85 Y HN 0.378 nan 8.280 nan 0.000 0.523 86 G N 0.382 109.210 108.800 0.048 0.000 2.175 86 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 86 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 86 G C 0.426 175.296 174.900 -0.050 0.000 0.982 86 G CA -0.410 44.685 45.100 -0.008 0.000 0.641 86 G HN 0.289 nan 8.290 nan 0.000 0.527 87 R N 0.888 121.373 120.500 -0.025 0.000 2.491 87 R HA 0.457 4.797 4.340 -0.000 0.000 0.283 87 R C 1.182 177.394 176.300 -0.147 0.000 1.072 87 R CA 0.374 56.413 56.100 -0.102 0.000 1.048 87 R CB 0.627 30.911 30.300 -0.027 0.000 0.983 87 R HN 0.298 nan 8.270 nan 0.000 0.450 88 G N 2.513 111.107 108.800 -0.344 0.000 2.539 88 G HA2 0.367 4.327 3.960 -0.000 0.000 0.258 88 G HA3 0.367 4.327 3.960 -0.000 0.000 0.258 88 G C -0.403 174.522 174.900 0.041 0.000 1.202 88 G CA -0.684 44.263 45.100 -0.255 0.000 0.851 88 G HN 0.359 nan 8.290 nan 0.000 0.556 89 L N 0.932 122.275 121.223 0.200 0.000 2.305 89 L HA 0.726 5.066 4.340 -0.000 0.000 0.284 89 L C 0.249 177.248 176.870 0.216 0.000 1.013 89 L CA -0.613 54.327 54.840 0.166 0.000 0.819 89 L CB 1.573 43.673 42.059 0.068 0.000 1.227 89 L HN 0.715 nan 8.230 nan 0.000 0.417 90 A N 2.311 125.152 122.820 0.036 0.000 2.612 90 A HA 0.686 5.006 4.320 -0.000 0.000 0.293 90 A C -1.926 175.475 177.584 -0.304 0.000 1.075 90 A CA -0.547 51.359 52.037 -0.219 0.000 0.680 90 A CB 1.047 19.809 19.000 -0.397 0.000 1.279 90 A HN 0.467 nan 8.150 nan 0.000 0.411 91 Y N 0.946 121.158 120.300 -0.147 0.000 2.452 91 Y HA 0.502 5.052 4.550 -0.000 0.000 0.348 91 Y C 0.333 176.094 175.900 -0.231 0.000 0.985 91 Y CA -0.086 57.910 58.100 -0.174 0.000 1.214 91 Y CB 0.459 38.859 38.460 -0.099 0.000 1.136 91 Y HN 0.400 nan 8.280 nan 0.000 0.523 92 I N 4.290 124.771 120.570 -0.149 0.000 2.385 92 I HA 0.260 4.430 4.170 -0.000 0.000 0.294 92 I C -0.852 175.129 176.117 -0.227 0.000 0.988 92 I CA -0.866 60.346 61.300 -0.146 0.000 1.265 92 I CB 0.907 38.820 38.000 -0.144 0.000 1.388 92 I HN 0.425 nan 8.210 nan 0.000 0.480 93 Y N 3.829 124.077 120.300 -0.087 0.000 2.429 93 Y HA 0.644 5.194 4.550 0.000 0.000 0.342 93 Y C 0.181 176.048 175.900 -0.055 0.000 1.004 93 Y CA -0.981 57.084 58.100 -0.058 0.000 1.075 93 Y CB 2.008 40.428 38.460 -0.067 0.000 1.214 93 Y HN 0.540 nan 8.280 nan 0.000 0.455 94 A N 2.559 125.436 122.820 0.095 0.000 2.431 94 A HA 0.531 4.851 4.320 -0.000 0.000 0.318 94 A C -0.692 176.921 177.584 0.049 0.000 1.330 94 A CA -0.685 51.378 52.037 0.042 0.000 0.804 94 A CB -0.093 18.908 19.000 0.003 0.000 1.135 94 A HN 0.896 nan 8.150 nan 0.000 0.483 95 D N 1.899 122.325 120.400 0.044 0.000 2.699 95 D HA -0.203 4.437 4.640 -0.000 0.000 0.239 95 D C 1.196 177.525 176.300 0.048 0.000 1.136 95 D CA 2.381 56.398 54.000 0.029 0.000 0.668 95 D CB -1.266 39.541 40.800 0.012 0.000 1.060 95 D HN 1.876 nan 8.370 nan 0.000 0.429 96 G N -0.498 108.351 108.800 0.082 0.000 2.267 96 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.257 96 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.257 96 G C 0.316 175.350 174.900 0.224 0.000 0.998 96 G CA 0.780 45.944 45.100 0.106 0.000 0.620 96 G HN 0.481 nan 8.290 nan 0.000 0.529 97 K N 0.600 121.096 120.400 0.160 0.000 2.211 97 K HA 0.559 4.879 4.320 -0.000 0.000 0.275 97 K C 0.377 176.976 176.600 -0.001 0.000 1.024 97 K CA -0.632 55.713 56.287 0.096 0.000 0.887 97 K CB 1.442 33.971 32.500 0.048 0.000 1.084 97 K HN 0.228 nan 8.250 nan 0.000 0.463 98 M N 4.294 123.791 119.600 -0.172 0.000 2.227 98 M HA -0.026 4.454 4.480 -0.000 0.000 0.349 98 M C 0.811 176.992 176.300 -0.199 0.000 1.443 98 M CA -0.038 54.971 55.300 -0.486 0.000 1.110 98 M CB 0.877 33.139 32.600 -0.563 0.000 1.773 98 M HN 0.519 nan 8.290 nan 0.000 0.463 99 V N 4.927 124.746 119.914 -0.158 0.000 2.407 99 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 99 V C 1.603 177.691 176.094 -0.011 0.000 1.055 99 V CA 2.163 64.457 62.300 -0.010 0.000 1.049 99 V CB -1.050 30.774 31.823 0.003 0.000 0.662 99 V HN 0.835 nan 8.190 nan 0.000 0.455 100 N N 0.326 118.987 118.700 -0.065 0.000 2.036 100 N HA -0.206 4.534 4.740 -0.000 0.000 0.195 100 N C 1.964 177.447 175.510 -0.046 0.000 1.037 100 N CA 1.596 54.627 53.050 -0.032 0.000 0.855 100 N CB -0.349 38.154 38.487 0.026 0.000 1.033 100 N HN 0.448 nan 8.380 nan 0.000 0.423 101 E N 0.705 120.864 120.200 -0.067 0.000 2.107 101 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 101 E C 1.784 178.350 176.600 -0.057 0.000 0.982 101 E CA 0.826 57.188 56.400 -0.063 0.000 0.809 101 E CB -0.133 29.524 29.700 -0.071 0.000 0.756 101 E HN 0.331 nan 8.360 nan 0.000 0.459 102 A N 1.412 124.222 122.820 -0.018 0.000 1.883 102 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 102 A C 2.464 179.929 177.584 -0.199 0.000 1.186 102 A CA 1.357 53.418 52.037 0.040 0.000 0.624 102 A CB -0.802 18.368 19.000 0.283 0.000 0.822 102 A HN 0.299 nan 8.150 nan 0.000 0.444 103 L N -0.580 120.490 121.223 -0.254 0.000 2.012 103 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 103 L C 2.578 179.261 176.870 -0.311 0.000 1.073 103 L CA 1.313 55.886 54.840 -0.445 0.000 0.748 103 L CB -0.602 41.322 42.059 -0.224 0.000 0.891 103 L HN 0.263 nan 8.230 nan 0.000 0.431 104 V N -0.252 119.555 119.914 -0.179 0.000 2.332 104 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 104 V C 2.653 178.665 176.094 -0.138 0.000 1.055 104 V CA 1.884 64.105 62.300 -0.132 0.000 1.038 104 V CB -0.632 31.142 31.823 -0.081 0.000 0.651 104 V HN 0.407 nan 8.190 nan 0.000 0.450 105 R N 0.459 120.881 120.500 -0.130 0.000 2.096 105 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 105 R C 2.026 178.250 176.300 -0.126 0.000 1.127 105 R CA 1.413 57.452 56.100 -0.102 0.000 0.968 105 R CB -0.404 29.857 30.300 -0.065 0.000 0.861 105 R HN 0.449 nan 8.270 nan 0.000 0.440 106 Q N -0.598 119.078 119.800 -0.207 0.000 2.365 106 Q HA 0.208 4.548 4.340 -0.000 0.000 0.203 106 Q C 0.579 176.448 176.000 -0.218 0.000 0.929 106 Q CA 0.768 56.442 55.803 -0.214 0.000 0.948 106 Q CB 0.448 28.978 28.738 -0.346 0.000 1.043 106 Q HN 0.565 nan 8.270 nan 0.000 0.505 107 G N 1.221 109.898 108.800 -0.206 0.000 2.198 107 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 107 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 107 G C 0.491 175.234 174.900 -0.261 0.000 1.025 107 G CA 0.397 45.369 45.100 -0.212 0.000 0.769 107 G HN 0.433 nan 8.290 nan 0.000 0.507 108 L N -0.705 120.360 121.223 -0.263 0.000 2.728 108 L HA 0.624 4.964 4.340 -0.000 0.000 0.238 108 L C 1.090 177.863 176.870 -0.161 0.000 1.143 108 L CA 0.643 55.344 54.840 -0.233 0.000 0.937 108 L CB 0.196 42.073 42.059 -0.303 0.000 1.225 108 L HN 0.653 nan 8.230 nan 0.000 0.507 109 A N -0.055 122.676 122.820 -0.148 0.000 2.594 109 A HA 0.599 4.919 4.320 -0.000 0.000 0.296 109 A C -1.228 176.311 177.584 -0.075 0.000 1.061 109 A CA -0.689 51.293 52.037 -0.090 0.000 0.689 109 A CB 1.446 20.396 19.000 -0.083 0.000 1.280 109 A HN -0.003 nan 8.150 nan 0.000 0.406 110 K N 0.618 120.993 120.400 -0.042 0.000 2.156 110 K HA 0.639 4.959 4.320 -0.000 0.000 0.250 110 K C -0.685 175.908 176.600 -0.011 0.000 0.955 110 K CA -0.832 55.438 56.287 -0.027 0.000 0.855 110 K CB 2.190 34.684 32.500 -0.010 0.000 1.101 110 K HN 0.430 nan 8.250 nan 0.000 0.434 111 V N 2.414 122.323 119.914 -0.008 0.000 2.508 111 V HA 0.109 4.229 4.120 -0.000 0.000 0.281 111 V C 0.495 176.600 176.094 0.017 0.000 1.041 111 V CA -0.561 61.739 62.300 0.002 0.000 1.016 111 V CB 0.775 32.593 31.823 -0.007 0.000 0.984 111 V HN 0.901 nan 8.190 nan 0.000 0.478 112 A N 4.848 127.683 122.820 0.025 0.000 2.520 112 A HA 0.260 4.580 4.320 -0.000 0.000 0.235 112 A C -0.256 177.359 177.584 0.052 0.000 1.065 112 A CA 0.069 52.134 52.037 0.047 0.000 0.764 112 A CB -0.097 18.927 19.000 0.041 0.000 1.002 112 A HN 0.812 nan 8.150 nan 0.000 0.502 121 H N 0.030 119.031 119.070 -0.115 0.000 2.505 121 H HA 0.305 4.861 4.556 -0.000 0.000 0.289 121 H C 1.666 176.988 175.328 -0.011 0.000 1.052 121 H CA -0.125 55.900 56.048 -0.038 0.000 1.156 121 H CB 0.613 30.413 29.762 0.063 0.000 1.507 121 H HN 0.494 nan 8.280 nan 0.000 0.548 122 E N 1.098 121.319 120.200 0.036 0.000 2.077 122 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 122 E C 1.430 178.054 176.600 0.039 0.000 0.989 122 E CA 1.090 57.510 56.400 0.034 0.000 0.800 122 E CB 0.281 29.987 29.700 0.011 0.000 0.746 122 E HN 0.633 nan 8.360 nan 0.000 0.452 123 Q N -0.589 119.226 119.800 0.025 0.000 2.061 123 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 123 Q C 2.261 178.325 176.000 0.105 0.000 0.984 123 Q CA 1.692 57.518 55.803 0.038 0.000 0.846 123 Q CB -0.341 28.401 28.738 0.007 0.000 0.902 123 Q HN 0.354 nan 8.270 nan 0.000 0.421 124 H N 0.723 119.803 119.070 0.017 0.000 2.319 124 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 124 H C 1.759 177.100 175.328 0.023 0.000 1.092 124 H CA 1.388 57.452 56.048 0.027 0.000 1.302 124 H CB -0.218 29.573 29.762 0.049 0.000 1.373 124 H HN 0.094 nan 8.280 nan 0.000 0.497 125 L N 0.782 121.983 121.223 -0.038 0.000 2.083 125 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 125 L C 2.606 179.454 176.870 -0.036 0.000 1.083 125 L CA 1.509 56.279 54.840 -0.118 0.000 0.752 125 L CB -0.594 41.440 42.059 -0.042 0.000 0.899 125 L HN 0.284 nan 8.230 nan 0.000 0.433 126 R N -0.726 119.779 120.500 0.008 0.000 2.115 126 R HA -0.143 4.197 4.340 -0.000 0.000 0.226 126 R C 2.164 178.462 176.300 -0.003 0.000 1.100 126 R CA 0.784 56.887 56.100 0.005 0.000 0.980 126 R CB -0.276 30.028 30.300 0.007 0.000 0.875 126 R HN 0.366 nan 8.270 nan 0.000 0.445 127 K N 0.974 121.391 120.400 0.028 0.000 2.009 127 K HA -0.114 4.206 4.320 -0.000 0.000 0.210 127 K C 2.036 178.647 176.600 0.018 0.000 1.049 127 K CA 1.908 58.218 56.287 0.039 0.000 0.929 127 K CB 0.069 32.638 32.500 0.115 0.000 0.714 127 K HN -0.003 nan 8.250 nan 0.000 0.440 128 S N 0.721 116.426 115.700 0.009 0.000 2.383 128 S HA -0.152 4.318 4.470 -0.000 0.000 0.227 128 S C 1.774 176.371 174.600 -0.005 0.000 1.026 128 S CA 1.257 59.453 58.200 -0.007 0.000 0.981 128 S CB -0.195 62.968 63.200 -0.061 0.000 0.818 128 S HN 0.434 nan 8.310 nan 0.000 0.472 129 E N 1.485 121.681 120.200 -0.005 0.000 2.110 129 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 129 E C 2.106 178.620 176.600 -0.143 0.000 0.988 129 E CA 1.015 57.420 56.400 0.009 0.000 0.804 129 E CB -0.234 29.489 29.700 0.037 0.000 0.745 129 E HN 0.489 nan 8.360 nan 0.000 0.458 130 A N 0.796 123.537 122.820 -0.132 0.000 1.902 130 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 130 A C 2.162 179.654 177.584 -0.153 0.000 1.181 130 A CA 1.259 53.191 52.037 -0.176 0.000 0.623 130 A CB -0.425 18.510 19.000 -0.108 0.000 0.818 130 A HN 0.223 nan 8.150 nan 0.000 0.443 131 Q N -0.408 119.344 119.800 -0.081 0.000 2.084 131 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 131 Q C 2.412 178.386 176.000 -0.044 0.000 0.978 131 Q CA 1.725 57.500 55.803 -0.047 0.000 0.844 131 Q CB -0.802 27.931 28.738 -0.008 0.000 0.898 131 Q HN 0.632 nan 8.270 nan 0.000 0.426 132 A N 0.927 123.731 122.820 -0.028 0.000 1.877 132 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 132 A C 2.092 179.653 177.584 -0.039 0.000 1.186 132 A CA 1.685 53.761 52.037 0.064 0.000 0.620 132 A CB -0.357 18.781 19.000 0.230 0.000 0.822 132 A HN 0.311 nan 8.150 nan 0.000 0.443 133 K N -0.308 119.819 120.400 -0.455 0.000 2.032 133 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 133 K C 2.230 178.694 176.600 -0.227 0.000 1.048 133 K CA 1.784 57.661 56.287 -0.682 0.000 0.927 133 K CB -0.190 31.778 32.500 -0.886 0.000 0.712 133 K HN 0.504 nan 8.250 nan 0.000 0.441 134 K N 1.499 121.796 120.400 -0.172 0.000 2.103 134 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 134 K C 1.411 177.993 176.600 -0.030 0.000 1.048 134 K CA 1.645 57.881 56.287 -0.086 0.000 0.930 134 K CB 0.118 32.575 32.500 -0.072 0.000 0.716 134 K HN 0.189 nan 8.250 nan 0.000 0.444 135 E N 0.192 120.387 120.200 -0.007 0.000 2.481 135 E HA -0.021 4.329 4.350 -0.000 0.000 0.195 135 E C -0.253 176.381 176.600 0.057 0.000 1.047 135 E CA 0.098 56.513 56.400 0.026 0.000 0.867 135 E CB 0.284 30.004 29.700 0.033 0.000 0.858 135 E HN 0.188 nan 8.360 nan 0.000 0.513 136 K N 0.415 120.865 120.400 0.085 0.000 3.192 136 K HA -0.173 4.147 4.320 -0.000 0.000 0.278 136 K C -0.805 175.893 176.600 0.163 0.000 1.164 136 K CA 0.020 56.389 56.287 0.137 0.000 0.816 136 K CB -1.039 31.512 32.500 0.084 0.000 1.256 136 K HN 0.041 nan 8.250 nan 0.000 0.497 137 L N 1.730 123.074 121.223 0.201 0.000 2.367 137 L HA 0.146 4.486 4.340 -0.000 0.000 0.275 137 L C 1.628 178.568 176.870 0.117 0.000 1.129 137 L CA 0.506 55.438 54.840 0.154 0.000 0.839 137 L CB 0.359 42.511 42.059 0.154 0.000 1.133 137 L HN 0.241 nan 8.230 nan 0.000 0.453 138 N N 2.351 121.071 118.700 0.032 0.000 1.742 138 N HA -0.376 4.364 4.740 -0.000 0.000 0.145 138 N C 1.457 176.894 175.510 -0.122 0.000 0.356 138 N CA 2.888 55.912 53.050 -0.043 0.000 1.291 138 N CB -0.817 37.632 38.487 -0.063 0.000 1.350 138 N HN 0.787 nan 8.380 nan 0.000 0.415 139 I N -2.497 117.895 120.570 -0.298 0.000 2.700 139 I HA -0.084 4.086 4.170 -0.000 0.000 0.261 139 I C 1.176 176.997 176.117 -0.494 0.000 1.219 139 I CA 1.392 62.396 61.300 -0.494 0.000 1.463 139 I CB -0.612 36.936 38.000 -0.752 0.000 1.092 139 I HN 0.333 nan 8.210 nan 0.000 0.452 140 W N 1.743 123.042 121.300 -0.001 0.000 3.223 140 W HA 0.381 5.041 4.660 -0.000 0.000 0.389 140 W C 1.135 177.654 176.519 0.000 0.000 1.118 140 W CA -0.809 56.536 57.345 -0.000 0.000 1.902 140 W CB -0.080 29.380 29.460 -0.001 0.000 1.094 140 W HN -0.095 nan 8.180 nan 0.000 0.666 141 S N 0.000 115.778 115.700 0.129 0.000 2.498 141 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 141 S CA 0.000 58.251 58.200 0.085 0.000 1.107 141 S CB 0.000 63.221 63.200 0.035 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517