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 1fg9_1_B DATA FIRST_RESID 0 DATA SEQUENCE MQDPYVKEAE NLKKYFNAGH SDVADNGTLF LGILKNWKEE SDRKIMQSQI DATA SEQUENCE VSFYFKLFKN FKDDQSIQKS VETIKEDMNV KFFNSNKKKR DDFEKLTNYS DATA SEQUENCE VTDLNVQRKA IHELIQVMAE LSPAAKT 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.284 176.300 -0.026 0.000 1.140 0 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 0 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 1 Q N 0.702 120.475 119.800 -0.045 0.000 2.315 1 Q HA 0.116 4.444 4.340 -0.020 0.000 0.289 1 Q C -0.667 175.290 176.000 -0.073 0.000 1.044 1 Q CA -0.120 55.639 55.803 -0.072 0.000 0.920 1 Q CB 0.331 29.002 28.738 -0.112 0.000 1.214 1 Q HN 0.409 nan 8.270 nan 0.000 0.392 2 D N 3.739 124.102 120.400 -0.061 0.000 2.648 2 D HA -0.066 4.562 4.640 -0.020 0.000 0.229 2 D C -1.465 174.808 176.300 -0.045 0.000 1.119 2 D CA -1.225 52.779 54.000 0.008 0.000 0.850 2 D CB 0.880 41.760 40.800 0.133 0.000 1.169 2 D HN 0.423 nan 8.370 nan 0.000 0.489 3 P HA -0.244 nan 4.420 nan 0.000 0.220 3 P C 1.197 178.500 177.300 0.006 0.000 1.155 3 P CA 1.759 64.873 63.100 0.023 0.000 0.880 3 P CB -0.188 31.550 31.700 0.063 0.000 0.790 4 Y N -0.743 119.542 120.300 -0.026 0.000 2.293 4 Y HA -0.128 4.409 4.550 -0.022 0.000 0.291 4 Y C 1.889 177.763 175.900 -0.042 0.000 1.137 4 Y CA 0.807 58.885 58.100 -0.038 0.000 1.202 4 Y CB -1.786 36.649 38.460 -0.042 0.000 0.990 4 Y HN -0.129 nan 8.280 nan 0.000 0.537 5 V N 0.301 119.541 119.914 -1.123 0.000 2.324 5 V HA -0.345 3.763 4.120 -0.020 0.000 0.250 5 V C 2.454 178.365 176.094 -0.306 0.000 1.060 5 V CA 2.387 64.233 62.300 -0.758 0.000 1.042 5 V CB -1.202 30.268 31.823 -0.587 0.000 0.650 5 V HN 0.516 nan 8.190 nan 0.000 0.450 6 K N 0.215 120.483 120.400 -0.221 0.000 2.001 6 K HA -0.244 4.064 4.320 -0.020 0.000 0.214 6 K C 2.287 178.838 176.600 -0.081 0.000 1.050 6 K CA 2.202 58.420 56.287 -0.115 0.000 0.934 6 K CB -0.279 32.172 32.500 -0.082 0.000 0.718 6 K HN 0.579 nan 8.250 nan 0.000 0.443 7 E N 0.119 120.277 120.200 -0.070 0.000 2.204 7 E HA -0.153 4.185 4.350 -0.020 0.000 0.194 7 E C 1.888 178.461 176.600 -0.044 0.000 0.989 7 E CA 1.060 57.431 56.400 -0.048 0.000 0.824 7 E CB -0.165 29.515 29.700 -0.033 0.000 0.756 7 E HN 0.474 nan 8.360 nan 0.000 0.477 8 A N 1.567 124.363 122.820 -0.039 0.000 1.897 8 A HA -0.161 4.146 4.320 -0.020 0.000 0.215 8 A C 2.031 179.607 177.584 -0.013 0.000 1.181 8 A CA 1.180 53.210 52.037 -0.011 0.000 0.620 8 A CB -0.325 18.692 19.000 0.027 0.000 0.821 8 A HN 0.169 nan 8.150 nan 0.000 0.443 9 E N -0.424 119.756 120.200 -0.033 0.000 2.150 9 E HA -0.175 4.163 4.350 -0.020 0.000 0.193 9 E C 1.874 178.485 176.600 0.019 0.000 0.985 9 E CA 0.998 57.393 56.400 -0.009 0.000 0.814 9 E CB -0.243 29.439 29.700 -0.029 0.000 0.752 9 E HN 0.772 nan 8.360 nan 0.000 0.466 10 N N 0.878 119.582 118.700 0.005 0.000 2.043 10 N HA -0.159 4.569 4.740 -0.020 0.000 0.193 10 N C 1.900 177.451 175.510 0.068 0.000 1.037 10 N CA 0.906 53.971 53.050 0.024 0.000 0.851 10 N CB 0.014 38.496 38.487 -0.008 0.000 1.027 10 N HN 0.034 nan 8.380 nan 0.000 0.422 11 L N 0.835 122.086 121.223 0.046 0.000 2.043 11 L HA -0.233 4.095 4.340 -0.020 0.000 0.212 11 L C 2.541 179.559 176.870 0.246 0.000 1.075 11 L CA 1.395 56.305 54.840 0.116 0.000 0.752 11 L CB -0.597 41.478 42.059 0.025 0.000 0.891 11 L HN 0.355 nan 8.230 nan 0.000 0.432 12 K N 0.388 120.870 120.400 0.136 0.000 2.089 12 K HA -0.249 4.059 4.320 -0.020 0.000 0.210 12 K C 2.155 178.862 176.600 0.179 0.000 1.048 12 K CA 1.657 58.025 56.287 0.134 0.000 0.926 12 K CB 0.057 32.599 32.500 0.070 0.000 0.714 12 K HN 0.214 nan 8.250 nan 0.000 0.448 13 K N -0.662 119.832 120.400 0.157 0.000 2.001 13 K HA -0.184 4.124 4.320 -0.020 0.000 0.208 13 K C 2.122 178.830 176.600 0.180 0.000 1.048 13 K CA 1.642 58.012 56.287 0.139 0.000 0.932 13 K CB -0.411 32.152 32.500 0.105 0.000 0.715 13 K HN 0.180 nan 8.250 nan 0.000 0.437 14 Y N 0.648 120.996 120.300 0.080 0.000 2.062 14 Y HA -0.304 4.233 4.550 -0.021 0.000 0.276 14 Y C 1.819 177.721 175.900 0.003 0.000 1.189 14 Y CA 1.847 59.964 58.100 0.028 0.000 1.130 14 Y CB -0.327 38.144 38.460 0.019 0.000 0.959 14 Y HN -0.012 nan 8.280 nan 0.000 0.499 15 F N 0.303 120.336 119.950 0.139 0.000 2.661 15 F HA -0.011 4.505 4.527 -0.019 0.000 0.298 15 F C 1.177 176.979 175.800 0.003 0.000 1.137 15 F CA 1.244 59.272 58.000 0.047 0.000 1.454 15 F CB -0.679 38.370 39.000 0.082 0.000 1.103 15 F HN 0.201 nan 8.300 nan 0.000 0.577 16 N N -0.435 118.366 118.700 0.168 0.000 2.756 16 N HA -0.236 4.492 4.740 -0.020 0.000 0.248 16 N C 0.489 176.071 175.510 0.119 0.000 1.062 16 N CA 0.549 53.659 53.050 0.099 0.000 0.696 16 N CB -0.969 37.530 38.487 0.020 0.000 0.946 16 N HN 0.271 nan 8.380 nan 0.000 0.548 17 A N -0.515 122.395 122.820 0.150 0.000 2.218 17 A HA 0.413 4.721 4.320 -0.020 0.000 0.209 17 A C 1.807 179.453 177.584 0.105 0.000 1.168 17 A CA 0.770 52.879 52.037 0.119 0.000 0.804 17 A CB -0.044 19.018 19.000 0.104 0.000 0.834 17 A HN 0.638 nan 8.150 nan 0.000 0.482 18 G N -0.805 108.063 108.800 0.112 0.000 3.496 18 G HA2 0.247 4.195 3.960 -0.020 0.000 0.273 18 G HA3 0.247 4.195 3.960 -0.020 0.000 0.273 18 G C 0.193 175.173 174.900 0.132 0.000 1.279 18 G CA -0.134 45.025 45.100 0.098 0.000 1.041 18 G HN 0.531 nan 8.290 nan 0.000 0.539 19 H N 0.216 119.302 119.070 0.027 0.000 2.472 19 H HA 0.346 4.889 4.556 -0.021 0.000 0.338 19 H C 1.220 176.557 175.328 0.015 0.000 1.133 19 H CA -0.226 55.834 56.048 0.020 0.000 1.216 19 H CB 1.855 31.631 29.762 0.023 0.000 1.497 19 H HN -0.013 nan 8.280 nan 0.000 0.500 20 S N 3.163 118.781 115.700 -0.136 0.000 2.451 20 S HA -0.297 4.161 4.470 -0.020 0.000 0.272 20 S C 1.353 176.037 174.600 0.139 0.000 1.136 20 S CA 2.082 60.257 58.200 -0.042 0.000 1.209 20 S CB -0.218 62.875 63.200 -0.179 0.000 1.130 20 S HN 0.757 nan 8.310 nan 0.000 0.440 21 D N 0.416 121.028 120.400 0.354 0.000 2.170 21 D HA -0.121 4.507 4.640 -0.020 0.000 0.193 21 D C 1.937 178.307 176.300 0.118 0.000 1.004 21 D CA 1.165 55.297 54.000 0.220 0.000 0.860 21 D CB -0.781 40.131 40.800 0.188 0.000 0.931 21 D HN 0.290 nan 8.370 nan 0.000 0.448 22 V N 1.004 120.995 119.914 0.127 0.000 2.546 22 V HA -0.270 3.838 4.120 -0.020 0.000 0.254 22 V C 2.171 178.286 176.094 0.035 0.000 1.076 22 V CA 2.157 64.494 62.300 0.063 0.000 1.087 22 V CB -0.469 31.394 31.823 0.067 0.000 0.674 22 V HN 0.238 nan 8.190 nan 0.000 0.470 23 A N -0.861 121.985 122.820 0.042 0.000 2.121 23 A HA -0.056 4.252 4.320 -0.020 0.000 0.218 23 A C 0.954 178.543 177.584 0.009 0.000 1.154 23 A CA 0.837 52.885 52.037 0.018 0.000 0.679 23 A CB -0.462 18.548 19.000 0.017 0.000 0.795 23 A HN 0.637 nan 8.150 nan 0.000 0.458 24 D N 0.622 121.033 120.400 0.019 0.000 2.399 24 D HA 0.256 4.884 4.640 -0.020 0.000 0.241 24 D C -0.371 175.927 176.300 -0.003 0.000 1.133 24 D CA 0.457 54.464 54.000 0.011 0.000 0.890 24 D CB 0.004 40.816 40.800 0.021 0.000 1.201 24 D HN 0.388 nan 8.370 nan 0.000 0.432 25 N N 0.785 119.481 118.700 -0.006 0.000 2.590 25 N HA -0.078 4.650 4.740 -0.020 0.000 0.273 25 N C 0.813 176.306 175.510 -0.028 0.000 1.210 25 N CA 0.346 53.387 53.050 -0.014 0.000 0.676 25 N CB -1.100 37.379 38.487 -0.013 0.000 0.881 25 N HN 0.802 nan 8.380 nan 0.000 0.550 26 G N 0.762 109.548 108.800 -0.024 0.000 2.568 26 G HA2 -0.235 3.713 3.960 -0.020 0.000 0.334 26 G HA3 -0.235 3.713 3.960 -0.020 0.000 0.334 26 G C 0.004 174.873 174.900 -0.051 0.000 1.348 26 G CA 0.798 45.880 45.100 -0.031 0.000 0.949 26 G HN 1.392 nan 8.290 nan 0.000 0.532 27 T N -2.288 112.227 114.554 -0.065 0.000 2.952 27 T HA 0.651 4.989 4.350 -0.020 0.000 0.305 27 T C 1.330 175.936 174.700 -0.157 0.000 1.064 27 T CA -0.182 61.853 62.100 -0.107 0.000 1.008 27 T CB 1.855 70.681 68.868 -0.071 0.000 1.078 27 T HN 0.558 nan 8.240 nan 0.000 0.459 28 L N 0.547 121.576 121.223 -0.323 0.000 1.948 28 L HA 0.036 4.364 4.340 -0.020 0.000 0.212 28 L C 1.835 178.561 176.870 -0.241 0.000 1.074 28 L CA 1.607 56.161 54.840 -0.478 0.000 0.753 28 L CB -0.530 40.849 42.059 -1.132 0.000 0.888 28 L HN 0.545 nan 8.230 nan 0.000 0.432 29 F N -0.829 119.056 119.950 -0.109 0.000 2.231 29 F HA 0.096 4.610 4.527 -0.022 0.000 0.267 29 F C 2.269 178.052 175.800 -0.029 0.000 1.108 29 F CA -0.302 57.650 58.000 -0.080 0.000 1.098 29 F CB -1.329 37.616 39.000 -0.090 0.000 1.088 29 F HN -0.176 nan 8.300 nan 0.000 0.541 30 L N 0.404 121.741 121.223 0.190 0.000 2.353 30 L HA -0.386 3.942 4.340 -0.020 0.000 0.232 30 L C 2.379 179.288 176.870 0.065 0.000 1.132 30 L CA 1.973 56.871 54.840 0.097 0.000 0.857 30 L CB -1.861 40.227 42.059 0.047 0.000 0.941 30 L HN 0.493 nan 8.230 nan 0.000 0.451 31 G N -0.878 107.950 108.800 0.046 0.000 2.395 31 G HA2 -0.098 3.850 3.960 -0.020 0.000 0.214 31 G HA3 -0.098 3.850 3.960 -0.020 0.000 0.214 31 G C 1.513 176.439 174.900 0.044 0.000 1.177 31 G CA 0.679 45.795 45.100 0.026 0.000 0.794 31 G HN 0.313 nan 8.290 nan 0.000 0.532 32 I N 0.098 120.725 120.570 0.095 0.000 2.163 32 I HA -0.144 4.014 4.170 -0.020 0.000 0.243 32 I C 2.530 178.789 176.117 0.235 0.000 1.085 32 I CA 0.667 62.071 61.300 0.174 0.000 1.347 32 I CB -0.160 37.964 38.000 0.206 0.000 1.044 32 I HN 0.096 nan 8.210 nan 0.000 0.408 33 L N 0.766 122.104 121.223 0.192 0.000 2.353 33 L HA -0.182 4.146 4.340 -0.020 0.000 0.220 33 L C 2.141 179.084 176.870 0.122 0.000 1.133 33 L CA 1.709 56.662 54.840 0.188 0.000 0.798 33 L CB -0.687 41.441 42.059 0.114 0.000 0.922 33 L HN 0.079 nan 8.230 nan 0.000 0.445 34 K N -1.110 119.319 120.400 0.047 0.000 2.361 34 K HA 0.068 4.376 4.320 -0.020 0.000 0.196 34 K C 1.535 178.052 176.600 -0.139 0.000 1.039 34 K CA 0.355 56.627 56.287 -0.025 0.000 1.001 34 K CB 0.152 32.637 32.500 -0.025 0.000 0.795 34 K HN 0.398 nan 8.250 nan 0.000 0.495 35 N N -0.328 118.206 118.700 -0.275 0.000 2.467 35 N HA -0.057 4.671 4.740 -0.020 0.000 0.184 35 N C -0.750 174.139 175.510 -1.035 0.000 1.106 35 N CA 0.619 53.270 53.050 -0.665 0.000 0.892 35 N CB 0.315 38.269 38.487 -0.889 0.000 0.969 35 N HN 0.114 nan 8.380 nan 0.000 0.454 36 W N 0.284 121.586 121.300 0.004 0.000 2.554 36 W HA 0.371 5.031 4.660 -0.001 0.000 0.324 36 W C 0.603 177.123 176.519 0.001 0.000 1.018 36 W CA -0.794 56.553 57.345 0.003 0.000 1.243 36 W CB 1.201 30.663 29.460 0.004 0.000 1.345 36 W HN -0.286 nan 8.180 nan 0.000 0.441 37 K N 0.492 120.971 120.400 0.132 0.000 2.391 37 K HA 0.087 4.395 4.320 -0.020 0.000 0.197 37 K C 0.209 176.866 176.600 0.096 0.000 1.087 37 K CA -0.036 56.302 56.287 0.085 0.000 1.012 37 K CB 0.440 32.956 32.500 0.028 0.000 0.925 37 K HN 0.197 nan 8.250 nan 0.000 0.547 38 E N 1.407 121.686 120.200 0.131 0.000 2.265 38 E HA -0.041 4.297 4.350 -0.020 0.000 0.272 38 E C 0.696 177.350 176.600 0.090 0.000 1.067 38 E CA 0.068 56.529 56.400 0.101 0.000 0.900 38 E CB 0.899 30.670 29.700 0.118 0.000 1.017 38 E HN 0.051 nan 8.360 nan 0.000 0.431 39 E N 2.736 122.968 120.200 0.053 0.000 2.136 39 E HA -0.313 4.025 4.350 -0.020 0.000 0.202 39 E C 1.642 178.255 176.600 0.022 0.000 1.019 39 E CA 2.013 58.433 56.400 0.034 0.000 0.819 39 E CB -0.248 29.459 29.700 0.011 0.000 0.739 39 E HN 0.521 nan 8.360 nan 0.000 0.458 40 S N 0.129 115.838 115.700 0.015 0.000 2.359 40 S HA -0.244 4.214 4.470 -0.020 0.000 0.222 40 S C 1.646 176.237 174.600 -0.015 0.000 1.038 40 S CA 1.829 60.026 58.200 -0.004 0.000 1.051 40 S CB -0.681 62.517 63.200 -0.003 0.000 0.944 40 S HN 0.330 nan 8.310 nan 0.000 0.433 41 D N 1.278 121.674 120.400 -0.006 0.000 2.104 41 D HA -0.080 4.548 4.640 -0.020 0.000 0.194 41 D C 2.335 178.605 176.300 -0.050 0.000 0.994 41 D CA 1.205 55.157 54.000 -0.081 0.000 0.830 41 D CB -0.542 40.245 40.800 -0.021 0.000 0.959 41 D HN 0.466 nan 8.370 nan 0.000 0.452 42 R N 0.466 121.007 120.500 0.069 0.000 2.154 42 R HA -0.130 4.198 4.340 -0.020 0.000 0.248 42 R C 1.900 178.227 176.300 0.044 0.000 1.155 42 R CA 0.971 57.122 56.100 0.086 0.000 0.979 42 R CB -0.084 30.273 30.300 0.095 0.000 0.869 42 R HN 0.199 nan 8.270 nan 0.000 0.452 43 K N 0.784 121.201 120.400 0.029 0.000 2.228 43 K HA -0.033 4.275 4.320 -0.020 0.000 0.202 43 K C 2.032 178.652 176.600 0.034 0.000 1.051 43 K CA 0.681 57.000 56.287 0.053 0.000 0.960 43 K CB -0.260 32.231 32.500 -0.014 0.000 0.743 43 K HN 0.385 nan 8.250 nan 0.000 0.458 44 I N -1.397 119.148 120.570 -0.040 0.000 2.916 44 I HA -0.126 4.032 4.170 -0.020 0.000 0.267 44 I C 1.492 177.565 176.117 -0.073 0.000 1.263 44 I CA 0.977 62.241 61.300 -0.060 0.000 1.471 44 I CB 0.028 37.960 38.000 -0.113 0.000 1.089 44 I HN -0.064 nan 8.210 nan 0.000 0.468 45 M N 0.237 119.784 119.600 -0.089 0.000 2.718 45 M HA 0.057 4.525 4.480 -0.020 0.000 0.259 45 M C 2.163 178.400 176.300 -0.104 0.000 1.240 45 M CA 0.946 56.188 55.300 -0.097 0.000 1.210 45 M CB -1.073 31.471 32.600 -0.094 0.000 1.281 45 M HN 0.243 nan 8.290 nan 0.000 0.515 46 Q N 0.196 119.950 119.800 -0.078 0.000 2.248 46 Q HA -0.153 4.175 4.340 -0.020 0.000 0.208 46 Q C 2.250 178.066 176.000 -0.307 0.000 0.984 46 Q CA 1.827 57.501 55.803 -0.215 0.000 0.875 46 Q CB -0.235 28.450 28.738 -0.089 0.000 0.910 46 Q HN 0.408 nan 8.270 nan 0.000 0.433 47 S N 0.138 115.851 115.700 0.022 0.000 2.353 47 S HA -0.197 4.261 4.470 -0.020 0.000 0.222 47 S C 1.889 176.532 174.600 0.072 0.000 1.035 47 S CA 1.151 59.446 58.200 0.159 0.000 1.025 47 S CB -0.004 63.381 63.200 0.308 0.000 0.902 47 S HN 0.338 nan 8.310 nan 0.000 0.440 48 Q N 0.401 120.203 119.800 0.003 0.000 2.170 48 Q HA -0.017 4.311 4.340 -0.020 0.000 0.203 48 Q C 2.240 178.143 176.000 -0.163 0.000 0.976 48 Q CA 1.130 56.919 55.803 -0.024 0.000 0.858 48 Q CB -0.488 28.233 28.738 -0.029 0.000 0.907 48 Q HN 0.626 nan 8.270 nan 0.000 0.433 49 I N 0.056 120.405 120.570 -0.368 0.000 2.315 49 I HA -0.204 3.954 4.170 -0.020 0.000 0.248 49 I C 2.165 177.961 176.117 -0.535 0.000 1.117 49 I CA 0.659 61.534 61.300 -0.709 0.000 1.404 49 I CB -0.111 37.357 38.000 -0.886 0.000 1.071 49 I HN -0.043 nan 8.210 nan 0.000 0.419 50 V N 0.429 120.031 119.914 -0.520 0.000 2.488 50 V HA -0.191 3.917 4.120 -0.020 0.000 0.246 50 V C 2.595 178.412 176.094 -0.461 0.000 1.046 50 V CA 1.830 63.730 62.300 -0.667 0.000 1.053 50 V CB -0.688 30.485 31.823 -1.084 0.000 0.679 50 V HN 0.569 nan 8.190 nan 0.000 0.458 51 S N 0.206 115.901 115.700 -0.009 0.000 2.399 51 S HA -0.238 4.220 4.470 -0.020 0.000 0.231 51 S C 1.965 176.614 174.600 0.083 0.000 1.022 51 S CA 1.588 59.892 58.200 0.173 0.000 0.983 51 S CB -0.805 62.484 63.200 0.148 0.000 0.803 51 S HN 0.568 nan 8.310 nan 0.000 0.480 52 F N 1.271 121.097 119.950 -0.207 0.000 2.060 52 F HA -0.039 4.478 4.527 -0.017 0.000 0.295 52 F C 2.160 177.752 175.800 -0.346 0.000 1.120 52 F CA 1.340 59.186 58.000 -0.257 0.000 1.205 52 F CB -0.369 38.429 39.000 -0.337 0.000 0.986 52 F HN 0.093 nan 8.300 nan 0.000 0.470 53 Y N -0.478 119.836 120.300 0.023 0.000 2.384 53 Y HA -0.244 4.292 4.550 -0.022 0.000 0.289 53 Y C 2.134 177.656 175.900 -0.630 0.000 1.152 53 Y CA 1.116 58.958 58.100 -0.430 0.000 1.258 53 Y CB -0.831 37.259 38.460 -0.617 0.000 0.979 53 Y HN 0.116 nan 8.280 nan 0.000 0.549 54 F N 0.238 120.062 119.950 -0.210 0.000 2.128 54 F HA -0.140 4.376 4.527 -0.018 0.000 0.295 54 F C 2.058 177.806 175.800 -0.087 0.000 1.100 54 F CA 0.949 58.889 58.000 -0.100 0.000 1.260 54 F CB -0.923 38.119 39.000 0.070 0.000 1.009 54 F HN 0.004 nan 8.300 nan 0.000 0.476 55 K N -0.107 120.327 120.400 0.057 0.000 1.991 55 K HA -0.193 4.115 4.320 -0.020 0.000 0.212 55 K C 2.039 178.642 176.600 0.005 0.000 1.049 55 K CA 1.148 57.416 56.287 -0.032 0.000 0.932 55 K CB -0.856 31.537 32.500 -0.178 0.000 0.717 55 K HN 0.084 nan 8.250 nan 0.000 0.441 56 L N 1.139 122.319 121.223 -0.072 0.000 1.997 56 L HA -0.245 4.083 4.340 -0.020 0.000 0.227 56 L C 2.288 179.477 176.870 0.531 0.000 1.087 56 L CA 2.061 57.002 54.840 0.168 0.000 0.797 56 L CB -1.061 41.047 42.059 0.082 0.000 0.902 56 L HN 0.127 nan 8.230 nan 0.000 0.441 57 F N 0.235 120.415 119.950 0.383 0.000 2.307 57 F HA -0.178 4.336 4.527 -0.021 0.000 0.301 57 F C 2.577 178.557 175.800 0.301 0.000 1.076 57 F CA 1.095 59.314 58.000 0.365 0.000 1.383 57 F CB -1.190 37.983 39.000 0.290 0.000 1.055 57 F HN 0.239 nan 8.300 nan 0.000 0.526 58 K N 0.542 121.158 120.400 0.359 0.000 2.025 58 K HA -0.131 4.176 4.320 -0.020 0.000 0.207 58 K C 1.111 177.792 176.600 0.134 0.000 1.049 58 K CA 1.330 57.731 56.287 0.191 0.000 0.933 58 K CB -0.126 32.433 32.500 0.097 0.000 0.714 58 K HN 0.071 nan 8.250 nan 0.000 0.438 59 N N 0.046 118.802 118.700 0.093 0.000 2.535 59 N HA -0.032 4.696 4.740 -0.020 0.000 0.203 59 N C -0.586 174.704 175.510 -0.367 0.000 1.301 59 N CA 0.598 53.575 53.050 -0.121 0.000 0.859 59 N CB 0.123 38.497 38.487 -0.187 0.000 1.055 59 N HN 0.139 nan 8.380 nan 0.000 0.457 60 F N -1.354 118.694 119.950 0.162 0.000 2.901 60 F HA 0.279 4.794 4.527 -0.020 0.000 0.329 60 F C 1.322 177.188 175.800 0.109 0.000 1.185 60 F CA -0.296 57.801 58.000 0.161 0.000 1.114 60 F CB 0.735 39.890 39.000 0.258 0.000 1.199 60 F HN -0.250 nan 8.300 nan 0.000 0.513 61 K N 0.747 121.266 120.400 0.199 0.000 2.314 61 K HA -0.015 4.292 4.320 -0.020 0.000 0.198 61 K C 1.912 178.565 176.600 0.089 0.000 1.045 61 K CA 0.966 57.334 56.287 0.136 0.000 0.988 61 K CB -0.249 32.314 32.500 0.105 0.000 0.783 61 K HN 0.280 nan 8.250 nan 0.000 0.484 62 D N 0.110 120.552 120.400 0.069 0.000 2.309 62 D HA -0.176 4.452 4.640 -0.020 0.000 0.212 62 D C -0.198 176.140 176.300 0.065 0.000 0.968 62 D CA 0.549 54.575 54.000 0.043 0.000 0.882 62 D CB -0.119 40.687 40.800 0.010 0.000 0.918 62 D HN 0.176 nan 8.370 nan 0.000 0.503 63 D N -0.399 120.067 120.400 0.109 0.000 2.210 63 D HA 0.084 4.712 4.640 -0.020 0.000 0.249 63 D C 1.361 177.704 176.300 0.072 0.000 1.078 63 D CA -0.506 53.568 54.000 0.123 0.000 0.875 63 D CB 1.454 42.386 40.800 0.221 0.000 1.175 63 D HN 0.113 nan 8.370 nan 0.000 0.440 64 Q N 1.752 121.583 119.800 0.052 0.000 2.324 64 Q HA -0.038 4.290 4.340 -0.020 0.000 0.207 64 Q C 1.453 177.450 176.000 -0.004 0.000 0.928 64 Q CA 0.652 56.469 55.803 0.023 0.000 0.890 64 Q CB -0.053 28.701 28.738 0.026 0.000 1.001 64 Q HN 0.428 nan 8.270 nan 0.000 0.517 65 S N 2.184 117.889 115.700 0.008 0.000 2.407 65 S HA -0.188 4.270 4.470 -0.020 0.000 0.235 65 S C 1.859 176.379 174.600 -0.132 0.000 1.036 65 S CA 1.527 59.718 58.200 -0.015 0.000 1.013 65 S CB -0.803 62.454 63.200 0.096 0.000 0.820 65 S HN 0.690 nan 8.310 nan 0.000 0.476 66 I N -2.636 117.780 120.570 -0.257 0.000 4.025 66 I HA 0.273 4.431 4.170 -0.020 0.000 0.336 66 I C 1.716 177.723 176.117 -0.183 0.000 1.390 66 I CA -0.389 60.720 61.300 -0.319 0.000 1.099 66 I CB 0.021 37.636 38.000 -0.641 0.000 1.049 66 I HN -0.053 nan 8.210 nan 0.000 0.394 67 Q N 2.528 122.265 119.800 -0.104 0.000 2.014 67 Q HA -0.245 4.083 4.340 -0.020 0.000 0.207 67 Q C 2.027 177.988 176.000 -0.066 0.000 0.993 67 Q CA 2.141 57.908 55.803 -0.060 0.000 0.850 67 Q CB -0.430 28.296 28.738 -0.020 0.000 0.916 67 Q HN 0.656 nan 8.270 nan 0.000 0.417 68 K N 0.332 120.699 120.400 -0.055 0.000 2.113 68 K HA -0.154 4.154 4.320 -0.020 0.000 0.208 68 K C 2.178 178.740 176.600 -0.064 0.000 1.047 68 K CA 1.642 57.902 56.287 -0.045 0.000 0.928 68 K CB 0.051 32.531 32.500 -0.033 0.000 0.716 68 K HN 0.041 nan 8.250 nan 0.000 0.446 69 S N 0.293 115.936 115.700 -0.095 0.000 2.345 69 S HA -0.109 4.349 4.470 -0.020 0.000 0.220 69 S C 1.935 176.430 174.600 -0.174 0.000 1.031 69 S CA 1.408 59.538 58.200 -0.117 0.000 0.996 69 S CB -0.183 62.936 63.200 -0.136 0.000 0.882 69 S HN 0.170 nan 8.310 nan 0.000 0.445 70 V N 2.768 122.540 119.914 -0.237 0.000 2.490 70 V HA -0.215 3.892 4.120 -0.020 0.000 0.250 70 V C 2.463 178.432 176.094 -0.207 0.000 1.061 70 V CA 2.095 64.165 62.300 -0.382 0.000 1.064 70 V CB -1.080 30.539 31.823 -0.340 0.000 0.670 70 V HN 0.658 nan 8.190 nan 0.000 0.461 71 E N 0.321 120.470 120.200 -0.086 0.000 2.051 71 E HA -0.152 4.186 4.350 -0.020 0.000 0.189 71 E C 2.013 178.611 176.600 -0.003 0.000 0.979 71 E CA 1.659 58.051 56.400 -0.013 0.000 0.803 71 E CB -1.093 28.607 29.700 -0.000 0.000 0.761 71 E HN 0.419 nan 8.360 nan 0.000 0.451 72 T N 1.420 115.961 114.554 -0.022 0.000 2.699 72 T HA -0.150 4.188 4.350 -0.020 0.000 0.268 72 T C 1.884 176.597 174.700 0.021 0.000 1.036 72 T CA 1.657 63.760 62.100 0.004 0.000 1.147 72 T CB -0.351 68.517 68.868 -0.000 0.000 0.862 72 T HN 0.145 nan 8.240 nan 0.000 0.446 73 I N 0.468 121.024 120.570 -0.023 0.000 2.179 73 I HA -0.181 3.977 4.170 -0.020 0.000 0.242 73 I C 2.657 178.807 176.117 0.056 0.000 1.088 73 I CA 1.362 62.660 61.300 -0.002 0.000 1.357 73 I CB -0.351 37.586 38.000 -0.105 0.000 1.051 73 I HN 0.212 nan 8.210 nan 0.000 0.409 74 K N 0.624 121.095 120.400 0.118 0.000 2.020 74 K HA -0.297 4.010 4.320 -0.020 0.000 0.212 74 K C 2.060 178.775 176.600 0.192 0.000 1.050 74 K CA 2.223 58.669 56.287 0.265 0.000 0.929 74 K CB -0.208 32.463 32.500 0.285 0.000 0.714 74 K HN 0.142 nan 8.250 nan 0.000 0.443 75 E N 1.578 121.850 120.200 0.121 0.000 2.070 75 E HA -0.267 4.071 4.350 -0.020 0.000 0.197 75 E C 1.721 178.368 176.600 0.078 0.000 1.004 75 E CA 1.992 58.452 56.400 0.101 0.000 0.805 75 E CB -0.431 29.310 29.700 0.069 0.000 0.744 75 E HN 0.254 nan 8.360 nan 0.000 0.451 76 D N -0.674 119.749 120.400 0.038 0.000 2.182 76 D HA -0.188 4.440 4.640 -0.020 0.000 0.201 76 D C 1.996 178.252 176.300 -0.073 0.000 0.986 76 D CA 1.301 55.286 54.000 -0.025 0.000 0.847 76 D CB -0.109 40.654 40.800 -0.062 0.000 0.942 76 D HN 0.350 nan 8.370 nan 0.000 0.467 77 M N 0.598 120.172 119.600 -0.044 0.000 2.254 77 M HA -0.141 4.327 4.480 -0.020 0.000 0.265 77 M C 1.958 178.243 176.300 -0.025 0.000 1.066 77 M CA 0.983 56.225 55.300 -0.096 0.000 1.123 77 M CB -0.097 32.473 32.600 -0.051 0.000 1.388 77 M HN -0.011 nan 8.290 nan 0.000 0.425 78 N N 0.210 118.985 118.700 0.126 0.000 2.080 78 N HA -0.134 4.594 4.740 -0.020 0.000 0.189 78 N C 1.343 176.941 175.510 0.147 0.000 1.036 78 N CA 1.946 55.144 53.050 0.247 0.000 0.846 78 N CB -0.472 38.186 38.487 0.285 0.000 1.015 78 N HN 0.262 nan 8.380 nan 0.000 0.423 79 V N 1.001 120.964 119.914 0.082 0.000 2.720 79 V HA -0.127 3.981 4.120 -0.020 0.000 0.256 79 V C 2.367 178.466 176.094 0.010 0.000 1.082 79 V CA 1.539 63.867 62.300 0.047 0.000 1.101 79 V CB -0.410 31.430 31.823 0.028 0.000 0.693 79 V HN 0.357 nan 8.190 nan 0.000 0.479 80 K N -1.666 118.720 120.400 -0.024 0.000 2.214 80 K HA 0.097 4.405 4.320 -0.020 0.000 0.201 80 K C 1.923 178.504 176.600 -0.033 0.000 1.049 80 K CA 0.776 57.034 56.287 -0.048 0.000 0.978 80 K CB -0.026 32.411 32.500 -0.104 0.000 0.842 80 K HN 0.367 nan 8.250 nan 0.000 0.474 81 F N -0.113 119.647 119.950 -0.316 0.000 2.317 81 F HA 0.106 4.620 4.527 -0.021 0.000 0.290 81 F C 0.982 176.521 175.800 -0.435 0.000 1.075 81 F CA 0.604 58.313 58.000 -0.485 0.000 1.380 81 F CB 0.355 38.860 39.000 -0.825 0.000 1.093 81 F HN -0.146 nan 8.300 nan 0.000 0.524 82 F N 0.854 120.775 119.950 -0.049 0.000 2.645 82 F HA 0.226 4.742 4.527 -0.019 0.000 0.300 82 F C 1.012 176.756 175.800 -0.094 0.000 1.115 82 F CA -0.530 57.388 58.000 -0.138 0.000 1.355 82 F CB -1.659 37.330 39.000 -0.018 0.000 1.026 82 F HN -0.066 nan 8.300 nan 0.000 0.536 83 N N 1.253 119.976 118.700 0.038 0.000 2.702 83 N HA -0.290 4.438 4.740 -0.020 0.000 0.255 83 N C 0.577 176.118 175.510 0.050 0.000 0.983 83 N CA 1.007 54.069 53.050 0.020 0.000 0.768 83 N CB -0.930 37.547 38.487 -0.016 0.000 0.918 83 N HN 0.278 nan 8.380 nan 0.000 0.540 84 S N -1.876 113.874 115.700 0.083 0.000 3.319 84 S HA -0.273 4.185 4.470 -0.020 0.000 0.319 84 S C 0.084 174.723 174.600 0.065 0.000 1.236 84 S CA 0.973 59.218 58.200 0.076 0.000 0.964 84 S CB -1.143 62.084 63.200 0.046 0.000 1.040 84 S HN 0.775 nan 8.310 nan 0.000 0.620 85 N N 1.591 120.335 118.700 0.073 0.000 2.602 85 N HA 0.188 4.915 4.740 -0.020 0.000 0.238 85 N C 0.866 176.385 175.510 0.015 0.000 1.084 85 N CA -0.142 52.929 53.050 0.035 0.000 0.952 85 N CB 0.565 39.065 38.487 0.022 0.000 1.244 85 N HN 0.483 nan 8.380 nan 0.000 0.512 86 K N 3.058 123.464 120.400 0.011 0.000 2.144 86 K HA -0.207 4.101 4.320 -0.020 0.000 0.209 86 K C 1.210 177.785 176.600 -0.042 0.000 1.047 86 K CA 1.317 57.600 56.287 -0.006 0.000 0.927 86 K CB 0.263 32.764 32.500 0.002 0.000 0.716 86 K HN 0.428 nan 8.250 nan 0.000 0.454 87 K N 0.661 121.037 120.400 -0.040 0.000 1.967 87 K HA -0.171 4.137 4.320 -0.020 0.000 0.212 87 K C 2.140 178.680 176.600 -0.101 0.000 1.044 87 K CA 1.528 57.783 56.287 -0.052 0.000 0.942 87 K CB -0.250 32.230 32.500 -0.034 0.000 0.726 87 K HN 0.080 nan 8.250 nan 0.000 0.440 88 K N 0.836 121.168 120.400 -0.113 0.000 2.090 88 K HA -0.325 3.982 4.320 -0.020 0.000 0.218 88 K C 2.210 178.519 176.600 -0.485 0.000 1.055 88 K CA 2.347 58.512 56.287 -0.202 0.000 0.941 88 K CB -0.196 32.227 32.500 -0.128 0.000 0.722 88 K HN -0.013 nan 8.250 nan 0.000 0.458 89 R N 1.136 121.277 120.500 -0.598 0.000 2.082 89 R HA -0.168 4.160 4.340 -0.020 0.000 0.234 89 R C 1.690 177.805 176.300 -0.309 0.000 1.136 89 R CA 2.517 58.157 56.100 -0.768 0.000 0.935 89 R CB -0.646 29.501 30.300 -0.256 0.000 0.842 89 R HN 0.288 nan 8.270 nan 0.000 0.430 90 D N 0.279 120.578 120.400 -0.167 0.000 2.149 90 D HA -0.153 4.475 4.640 -0.020 0.000 0.198 90 D C 1.432 177.684 176.300 -0.080 0.000 0.990 90 D CA 1.466 55.411 54.000 -0.092 0.000 0.839 90 D CB -0.415 40.349 40.800 -0.060 0.000 0.948 90 D HN 0.336 nan 8.370 nan 0.000 0.460 91 D N -0.235 120.118 120.400 -0.079 0.000 2.084 91 D HA -0.115 4.513 4.640 -0.020 0.000 0.196 91 D C 1.845 178.123 176.300 -0.036 0.000 0.985 91 D CA 0.331 54.305 54.000 -0.044 0.000 0.826 91 D CB -0.627 40.160 40.800 -0.023 0.000 0.978 91 D HN 0.173 nan 8.370 nan 0.000 0.456 92 F N 2.061 121.893 119.950 -0.196 0.000 2.045 92 F HA -0.293 4.222 4.527 -0.020 0.000 0.297 92 F C 2.249 177.997 175.800 -0.087 0.000 1.114 92 F CA 1.843 59.769 58.000 -0.123 0.000 1.207 92 F CB 0.035 38.907 39.000 -0.212 0.000 0.964 92 F HN -0.063 nan 8.300 nan 0.000 0.486 93 E N 0.333 120.479 120.200 -0.091 0.000 2.048 93 E HA -0.353 3.984 4.350 -0.020 0.000 0.202 93 E C 2.203 178.638 176.600 -0.275 0.000 1.021 93 E CA 1.926 58.217 56.400 -0.182 0.000 0.825 93 E CB -0.535 29.106 29.700 -0.099 0.000 0.756 93 E HN 0.461 nan 8.360 nan 0.000 0.454 94 K N 0.699 120.965 120.400 -0.225 0.000 2.052 94 K HA -0.228 4.080 4.320 -0.020 0.000 0.215 94 K C 2.310 178.513 176.600 -0.662 0.000 1.053 94 K CA 1.608 57.724 56.287 -0.285 0.000 0.934 94 K CB -0.235 32.182 32.500 -0.138 0.000 0.717 94 K HN -0.023 nan 8.250 nan 0.000 0.450 95 L N 0.456 121.326 121.223 -0.589 0.000 2.127 95 L HA -0.186 4.142 4.340 -0.020 0.000 0.211 95 L C 2.525 179.014 176.870 -0.635 0.000 1.089 95 L CA 2.016 56.438 54.840 -0.698 0.000 0.757 95 L CB -0.893 40.970 42.059 -0.327 0.000 0.899 95 L HN 0.425 nan 8.230 nan 0.000 0.434 96 T N -3.925 110.301 114.554 -0.547 0.000 3.055 96 T HA 0.022 4.360 4.350 -0.020 0.000 0.265 96 T C 0.691 175.215 174.700 -0.292 0.000 1.111 96 T CA 0.272 62.127 62.100 -0.408 0.000 1.118 96 T CB -0.366 68.232 68.868 -0.451 0.000 0.909 96 T HN 0.175 nan 8.240 nan 0.000 0.501 97 N N 1.697 120.195 118.700 -0.337 0.000 2.816 97 N HA 0.326 5.054 4.740 -0.020 0.000 0.236 97 N C -1.808 173.672 175.510 -0.050 0.000 1.076 97 N CA -0.520 52.433 53.050 -0.163 0.000 0.902 97 N CB 0.316 38.739 38.487 -0.106 0.000 1.149 97 N HN 0.252 nan 8.380 nan 0.000 0.506 98 Y N -0.205 120.067 120.300 -0.046 0.000 2.332 98 Y HA 0.262 4.800 4.550 -0.020 0.000 0.325 98 Y C 0.261 176.144 175.900 -0.028 0.000 1.054 98 Y CA -1.603 56.476 58.100 -0.034 0.000 1.119 98 Y CB 1.668 40.109 38.460 -0.032 0.000 1.168 98 Y HN 0.207 nan 8.280 nan 0.000 0.439 99 S N 2.718 118.496 115.700 0.130 0.000 2.519 99 S HA 0.032 4.490 4.470 -0.020 0.000 0.310 99 S C 1.130 175.758 174.600 0.047 0.000 1.201 99 S CA 0.010 58.245 58.200 0.059 0.000 1.179 99 S CB 0.019 63.236 63.200 0.028 0.000 1.104 99 S HN 0.639 nan 8.310 nan 0.000 0.527 100 V N 5.408 125.352 119.914 0.049 0.000 3.330 100 V HA -0.027 4.081 4.120 -0.020 0.000 0.273 100 V C 1.727 177.830 176.094 0.016 0.000 1.179 100 V CA 2.174 64.496 62.300 0.036 0.000 1.174 100 V CB -0.911 30.933 31.823 0.035 0.000 0.794 100 V HN 1.065 nan 8.190 nan 0.000 0.527 101 T N -4.452 110.109 114.554 0.011 0.000 2.975 101 T HA 0.123 4.461 4.350 -0.020 0.000 0.261 101 T C 0.733 175.431 174.700 -0.004 0.000 0.984 101 T CA 0.136 62.238 62.100 0.003 0.000 0.911 101 T CB -0.197 68.673 68.868 0.003 0.000 1.127 101 T HN 0.443 nan 8.240 nan 0.000 0.514 102 D N 2.590 122.987 120.400 -0.006 0.000 2.426 102 D HA -0.024 4.604 4.640 -0.020 0.000 0.261 102 D C 1.215 177.501 176.300 -0.023 0.000 1.245 102 D CA -0.319 53.671 54.000 -0.016 0.000 0.917 102 D CB 0.598 41.384 40.800 -0.023 0.000 1.123 102 D HN 0.016 nan 8.370 nan 0.000 0.508 103 L N 4.658 125.870 121.223 -0.020 0.000 2.263 103 L HA -0.193 4.135 4.340 -0.020 0.000 0.216 103 L C 1.478 178.332 176.870 -0.028 0.000 1.111 103 L CA 1.331 56.159 54.840 -0.020 0.000 0.773 103 L CB -0.816 41.233 42.059 -0.015 0.000 0.906 103 L HN 0.426 nan 8.230 nan 0.000 0.439 104 N N -1.453 117.225 118.700 -0.038 0.000 2.336 104 N HA -0.048 4.680 4.740 -0.020 0.000 0.177 104 N C 1.883 177.353 175.510 -0.068 0.000 1.018 104 N CA 0.561 53.581 53.050 -0.050 0.000 0.878 104 N CB 0.056 38.511 38.487 -0.053 0.000 0.997 104 N HN 0.015 nan 8.380 nan 0.000 0.433 105 V N 2.344 122.209 119.914 -0.081 0.000 2.407 105 V HA -0.239 3.869 4.120 -0.020 0.000 0.248 105 V C 2.260 178.304 176.094 -0.083 0.000 1.055 105 V CA 1.710 63.938 62.300 -0.122 0.000 1.049 105 V CB -0.595 31.146 31.823 -0.136 0.000 0.662 105 V HN 0.522 nan 8.190 nan 0.000 0.455 106 Q N -0.315 119.458 119.800 -0.045 0.000 2.291 106 Q HA -0.162 4.166 4.340 -0.020 0.000 0.205 106 Q C 2.170 178.162 176.000 -0.014 0.000 0.970 106 Q CA 1.177 56.967 55.803 -0.022 0.000 0.876 106 Q CB -0.294 28.438 28.738 -0.010 0.000 0.935 106 Q HN 0.550 nan 8.270 nan 0.000 0.455 107 R N 1.100 121.588 120.500 -0.021 0.000 2.057 107 R HA 0.011 4.339 4.340 -0.020 0.000 0.224 107 R C 2.246 178.553 176.300 0.011 0.000 1.136 107 R CA 1.132 57.229 56.100 -0.004 0.000 0.968 107 R CB -0.083 30.207 30.300 -0.017 0.000 0.863 107 R HN 0.133 nan 8.270 nan 0.000 0.433 108 K N 0.721 121.104 120.400 -0.030 0.000 2.044 108 K HA -0.185 4.123 4.320 -0.020 0.000 0.210 108 K C 2.006 178.619 176.600 0.021 0.000 1.049 108 K CA 1.799 58.065 56.287 -0.036 0.000 0.927 108 K CB -0.137 32.303 32.500 -0.100 0.000 0.713 108 K HN 0.171 nan 8.250 nan 0.000 0.443 109 A N 0.911 123.725 122.820 -0.010 0.000 1.898 109 A HA -0.111 4.197 4.320 -0.020 0.000 0.216 109 A C 1.975 179.580 177.584 0.035 0.000 1.181 109 A CA 1.195 53.239 52.037 0.012 0.000 0.620 109 A CB -0.440 18.561 19.000 0.001 0.000 0.819 109 A HN 0.297 nan 8.150 nan 0.000 0.442 110 I N -0.394 120.197 120.570 0.036 0.000 2.614 110 I HA -0.188 3.970 4.170 -0.020 0.000 0.258 110 I C 2.239 178.382 176.117 0.043 0.000 1.189 110 I CA 1.425 62.743 61.300 0.031 0.000 1.462 110 I CB -1.229 36.787 38.000 0.027 0.000 1.092 110 I HN 0.559 nan 8.210 nan 0.000 0.442 111 H N 2.351 121.410 119.070 -0.018 0.000 2.294 111 H HA -0.071 4.473 4.556 -0.020 0.000 0.306 111 H C 1.013 176.334 175.328 -0.011 0.000 1.065 111 H CA 1.278 57.317 56.048 -0.016 0.000 1.343 111 H CB 0.310 30.059 29.762 -0.021 0.000 1.396 111 H HN 0.410 nan 8.280 nan 0.000 0.506 112 E N 1.282 121.522 120.200 0.067 0.000 2.382 112 E HA -0.033 4.305 4.350 -0.020 0.000 0.190 112 E C 1.753 178.342 176.600 -0.018 0.000 1.125 112 E CA -0.262 56.145 56.400 0.012 0.000 0.929 112 E CB 0.145 29.889 29.700 0.072 0.000 1.053 112 E HN 0.276 nan 8.360 nan 0.000 0.475 113 L N 0.992 122.193 121.223 -0.037 0.000 1.961 113 L HA -0.166 4.162 4.340 -0.020 0.000 0.209 113 L C 2.086 178.935 176.870 -0.034 0.000 1.075 113 L CA 1.592 56.417 54.840 -0.024 0.000 0.749 113 L CB -0.253 41.793 42.059 -0.021 0.000 0.890 113 L HN 0.157 nan 8.230 nan 0.000 0.433 114 I N -0.570 119.966 120.570 -0.057 0.000 2.145 114 I HA -0.397 3.761 4.170 -0.020 0.000 0.244 114 I C 2.542 178.634 176.117 -0.041 0.000 1.075 114 I CA 1.804 63.074 61.300 -0.050 0.000 1.332 114 I CB -1.046 36.914 38.000 -0.067 0.000 1.033 114 I HN 0.520 nan 8.210 nan 0.000 0.410 115 Q N 0.299 120.069 119.800 -0.050 0.000 2.084 115 Q HA -0.155 4.173 4.340 -0.020 0.000 0.202 115 Q C 2.517 178.511 176.000 -0.011 0.000 0.978 115 Q CA 1.360 57.146 55.803 -0.029 0.000 0.844 115 Q CB -0.204 28.517 28.738 -0.028 0.000 0.898 115 Q HN 0.362 nan 8.270 nan 0.000 0.426 116 V N 0.958 120.868 119.914 -0.006 0.000 2.332 116 V HA -0.284 3.824 4.120 -0.020 0.000 0.248 116 V C 2.223 178.318 176.094 0.002 0.000 1.055 116 V CA 1.552 63.856 62.300 0.006 0.000 1.038 116 V CB -0.355 31.476 31.823 0.014 0.000 0.651 116 V HN 0.459 nan 8.190 nan 0.000 0.450 117 M N -0.598 118.999 119.600 -0.004 0.000 2.229 117 M HA -0.084 4.384 4.480 -0.020 0.000 0.264 117 M C 2.017 178.314 176.300 -0.005 0.000 1.063 117 M CA 1.808 57.105 55.300 -0.005 0.000 1.114 117 M CB -0.826 31.769 32.600 -0.008 0.000 1.387 117 M HN 0.406 nan 8.290 nan 0.000 0.420 118 A N 0.018 122.834 122.820 -0.007 0.000 2.276 118 A HA -0.002 4.305 4.320 -0.020 0.000 0.212 118 A C 1.221 178.803 177.584 -0.003 0.000 1.230 118 A CA 0.665 52.698 52.037 -0.006 0.000 0.844 118 A CB -0.239 18.756 19.000 -0.009 0.000 0.860 118 A HN 0.450 nan 8.150 nan 0.000 0.486 119 E N -1.182 119.018 120.200 -0.000 0.000 2.702 119 E HA 0.166 4.503 4.350 -0.020 0.000 0.225 119 E C 1.178 177.779 176.600 0.003 0.000 0.942 119 E CA -0.202 56.200 56.400 0.002 0.000 1.210 119 E CB -0.053 29.651 29.700 0.005 0.000 1.143 119 E HN 0.518 nan 8.360 nan 0.000 0.544 120 L N 1.145 122.369 121.223 0.002 0.000 2.017 120 L HA -0.045 4.283 4.340 -0.020 0.000 0.208 120 L C 1.022 177.891 176.870 -0.002 0.000 1.073 120 L CA 1.042 55.883 54.840 0.001 0.000 0.745 120 L CB -0.110 41.948 42.059 -0.001 0.000 0.894 120 L HN -0.063 nan 8.230 nan 0.000 0.432 121 S N 0.191 115.890 115.700 -0.002 0.000 2.584 121 S HA 0.164 4.622 4.470 -0.020 0.000 0.270 121 S C -1.992 172.607 174.600 -0.001 0.000 1.346 121 S CA -1.012 57.186 58.200 -0.002 0.000 1.018 121 S CB 0.391 63.590 63.200 -0.001 0.000 0.899 121 S HN 0.179 nan 8.310 nan 0.000 0.542 122 P HA 0.454 nan 4.420 nan 0.000 0.278 122 P C -1.038 176.263 177.300 0.001 0.000 1.238 122 P CA -0.469 62.631 63.100 -0.000 0.000 0.794 122 P CB 0.859 32.559 31.700 0.000 0.000 0.955 123 A N 1.666 124.486 122.820 0.001 0.000 2.269 123 A HA 0.661 4.968 4.320 -0.020 0.000 0.327 123 A C 0.955 178.540 177.584 0.001 0.000 1.112 123 A CA -0.021 52.017 52.037 0.001 0.000 0.865 123 A CB 0.830 19.831 19.000 0.001 0.000 1.227 123 A HN 0.508 nan 8.150 nan 0.000 0.498 124 A N -0.633 122.188 122.820 0.001 0.000 2.055 124 A HA 0.268 4.576 4.320 -0.020 0.000 0.205 124 A C 1.509 179.094 177.584 0.001 0.000 1.235 124 A CA 0.932 52.970 52.037 0.002 0.000 0.822 124 A CB 0.023 19.024 19.000 0.002 0.000 0.903 124 A HN 0.649 nan 8.150 nan 0.000 0.473 125 K N -0.191 120.210 120.400 0.001 0.000 2.478 125 K HA 0.381 4.689 4.320 -0.020 0.000 0.205 125 K C 0.384 176.985 176.600 0.001 0.000 1.033 125 K CA 0.777 57.064 56.287 0.001 0.000 1.091 125 K CB -0.283 32.217 32.500 0.001 0.000 0.844 125 K HN 0.644 nan 8.250 nan 0.000 0.507 126 T N 0.000 114.554 114.554 0.000 0.000 3.816 126 T HA 0.000 4.338 4.350 -0.020 0.000 0.228 126 T CA 0.000 62.100 62.100 0.000 0.000 1.349 126 T CB 0.000 68.868 68.868 0.000 0.000 0.612 126 T HN 0.000 nan 8.240 nan 0.000 0.658