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 2wro_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AKEEAQKA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 N N -0.017 118.686 118.700 0.005 0.000 2.181 2 N HA 0.345 5.086 4.740 0.000 0.000 0.207 2 N C 0.457 175.970 175.510 0.005 0.000 1.182 2 N CA 0.115 53.168 53.050 0.004 0.000 0.893 2 N CB 1.014 39.503 38.487 0.003 0.000 1.032 2 N HN 0.306 nan 8.380 nan 0.000 0.513 3 R N -0.175 120.328 120.500 0.006 0.000 2.478 3 R HA 0.155 4.495 4.340 0.000 0.000 0.377 3 R C 1.100 177.405 176.300 0.009 0.000 0.853 3 R CA 0.323 56.427 56.100 0.006 0.000 1.113 3 R CB 0.526 30.829 30.300 0.005 0.000 1.725 3 R HN 0.080 nan 8.270 nan 0.000 0.524 4 G N 2.169 110.975 108.800 0.010 0.000 2.850 4 G HA2 -0.492 3.468 3.960 0.000 0.000 0.353 4 G HA3 -0.492 3.468 3.960 0.000 0.000 0.353 4 G C 1.162 176.071 174.900 0.016 0.000 0.983 4 G CA 2.126 47.234 45.100 0.013 0.000 0.832 4 G HN 0.437 nan 8.290 nan 0.000 0.889 5 A N -0.493 122.338 122.820 0.018 0.000 2.186 5 A HA 0.247 4.567 4.320 0.000 0.000 0.219 5 A C 2.433 180.031 177.584 0.023 0.000 1.159 5 A CA 1.830 53.881 52.037 0.024 0.000 0.680 5 A CB -0.246 18.769 19.000 0.026 0.000 0.787 5 A HN 0.732 nan 8.150 nan 0.000 0.467 6 L N -0.843 120.390 121.223 0.017 0.000 2.492 6 L HA 0.090 4.430 4.340 0.000 0.000 0.223 6 L C 1.890 178.766 176.870 0.010 0.000 1.132 6 L CA 0.364 55.212 54.840 0.013 0.000 0.850 6 L CB -0.073 41.991 42.059 0.009 0.000 0.966 6 L HN 0.420 nan 8.230 nan 0.000 0.454 7 I N -0.910 119.668 120.570 0.012 0.000 2.585 7 I HA -0.185 3.986 4.170 0.000 0.000 0.254 7 I C 2.104 178.230 176.117 0.014 0.000 1.129 7 I CA 0.642 61.948 61.300 0.010 0.000 1.455 7 I CB -0.038 37.969 38.000 0.011 0.000 1.111 7 I HN 0.133 nan 8.210 nan 0.000 0.433 8 K N 1.042 121.456 120.400 0.023 0.000 2.211 8 K HA -0.047 4.273 4.320 0.000 0.000 0.203 8 K C 1.797 178.412 176.600 0.026 0.000 1.050 8 K CA 1.010 57.317 56.287 0.033 0.000 0.945 8 K CB -0.084 32.446 32.500 0.050 0.000 0.732 8 K HN 0.331 nan 8.250 nan 0.000 0.451 9 L N 0.925 122.160 121.223 0.021 0.000 2.633 9 L HA -0.102 4.239 4.340 0.000 0.000 0.235 9 L C 1.768 178.626 176.870 -0.020 0.000 1.163 9 L CA 0.259 55.104 54.840 0.010 0.000 0.859 9 L CB -0.334 41.733 42.059 0.015 0.000 0.973 9 L HN -0.027 nan 8.230 nan 0.000 0.451 10 V N -1.141 118.764 119.914 -0.016 0.000 2.521 10 V HA -0.060 4.060 4.120 0.000 0.000 0.239 10 V C 1.982 178.061 176.094 -0.025 0.000 1.053 10 V CA 0.727 63.012 62.300 -0.025 0.000 1.073 10 V CB -0.052 31.763 31.823 -0.013 0.000 0.746 10 V HN 0.257 nan 8.190 nan 0.000 0.476 11 E N 1.024 121.225 120.200 0.002 0.000 2.396 11 E HA -0.115 4.235 4.350 0.000 0.000 0.200 11 E C 1.821 178.455 176.600 0.057 0.000 1.023 11 E CA 0.808 57.244 56.400 0.059 0.000 0.857 11 E CB -0.496 29.249 29.700 0.075 0.000 0.775 11 E HN 0.433 nan 8.360 nan 0.000 0.525 12 S N 1.112 116.751 115.700 -0.102 0.000 2.894 12 S HA -0.008 4.462 4.470 0.000 0.000 0.231 12 S C 0.631 175.105 174.600 -0.210 0.000 0.971 12 S CA 0.120 58.117 58.200 -0.339 0.000 1.005 12 S CB -0.123 62.923 63.200 -0.256 0.000 0.799 12 S HN 0.121 nan 8.310 nan 0.000 0.527 13 R N 1.029 121.497 120.500 -0.053 0.000 4.464 13 R HA 0.187 4.527 4.340 0.000 0.000 0.229 13 R C -0.507 175.622 176.300 -0.285 0.000 1.916 13 R CA 0.085 56.090 56.100 -0.159 0.000 1.601 13 R CB -0.872 29.312 30.300 -0.193 0.000 1.315 13 R HN 0.495 nan 8.270 nan 0.000 0.725 14 Y N -2.072 118.054 120.300 -0.289 0.000 2.437 14 Y HA 0.081 4.631 4.550 0.000 0.000 0.266 14 Y C 1.069 176.833 175.900 -0.228 0.000 1.077 14 Y CA -0.817 57.167 58.100 -0.193 0.000 1.235 14 Y CB 0.153 38.542 38.460 -0.118 0.000 1.303 14 Y HN -0.077 nan 8.280 nan 0.000 0.536 15 V N 2.812 122.608 119.914 -0.195 0.000 3.239 15 V HA -0.048 4.072 4.120 0.000 0.000 0.297 15 V C 0.446 176.340 176.094 -0.334 0.000 1.206 15 V CA 0.102 62.140 62.300 -0.436 0.000 1.325 15 V CB 0.635 32.294 31.823 -0.272 0.000 0.981 15 V HN 0.233 nan 8.190 nan 0.000 0.513 16 R N 2.676 122.937 120.500 -0.398 0.000 3.173 16 R HA 0.604 4.944 4.340 0.000 0.000 0.225 16 R C 0.222 176.451 176.300 -0.117 0.000 1.587 16 R CA 0.122 56.118 56.100 -0.173 0.000 1.033 16 R CB 0.785 31.033 30.300 -0.087 0.000 1.804 16 R HN 0.813 nan 8.270 nan 0.000 0.526 17 T N 0.098 114.611 114.554 -0.069 0.000 4.722 17 T HA -0.002 4.348 4.350 0.000 0.000 0.321 17 T C -0.808 173.867 174.700 -0.042 0.000 0.886 17 T CA 0.022 62.088 62.100 -0.057 0.000 0.714 17 T CB -0.234 68.599 68.868 -0.059 0.000 0.929 17 T HN 0.657 nan 8.240 nan 0.000 0.537 18 D N 1.447 121.829 120.400 -0.030 0.000 2.368 18 D HA 0.181 4.821 4.640 0.000 0.000 0.218 18 D C 0.475 176.771 176.300 -0.007 0.000 1.112 18 D CA -0.233 53.757 54.000 -0.018 0.000 0.834 18 D CB 0.205 40.997 40.800 -0.013 0.000 0.953 18 D HN 0.477 nan 8.370 nan 0.000 0.505 19 L N 1.309 122.523 121.223 -0.015 0.000 2.262 19 L HA 0.427 4.767 4.340 0.000 0.000 0.288 19 L C -2.296 174.549 176.870 -0.042 0.000 1.035 19 L CA -1.952 52.886 54.840 -0.002 0.000 0.820 19 L CB 0.583 42.636 42.059 -0.011 0.000 1.204 19 L HN -0.417 nan 8.230 nan 0.000 0.424 20 P HA -0.082 nan 4.420 nan 0.000 0.264 20 P C -0.330 176.847 177.300 -0.204 0.000 1.179 20 P CA 0.040 63.143 63.100 0.004 0.000 0.763 20 P CB 0.501 32.286 31.700 0.141 0.000 0.806 21 E N 3.183 123.249 120.200 -0.223 0.000 1.861 21 E HA 0.138 4.488 4.350 0.000 0.000 0.263 21 E C -0.209 176.212 176.600 -0.300 0.000 1.137 21 E CA -0.451 55.718 56.400 -0.385 0.000 0.944 21 E CB -0.305 29.266 29.700 -0.216 0.000 1.092 21 E HN 0.277 nan 8.360 nan 0.000 0.420 22 F N 1.973 121.906 119.950 -0.027 0.000 2.364 22 F HA 0.607 5.134 4.527 0.000 0.000 0.242 22 F C 0.144 175.944 175.800 0.000 0.000 0.885 22 F CA -0.982 57.017 58.000 -0.002 0.000 1.095 22 F CB 0.163 39.173 39.000 0.018 0.000 2.077 22 F HN 0.197 nan 8.300 nan 0.000 0.628 23 R N -3.117 117.715 120.500 0.554 0.000 4.106 23 R HA 0.173 4.513 4.340 0.000 0.000 0.252 23 R C -3.270 173.183 176.300 0.256 0.000 0.977 23 R CA -1.552 54.751 56.100 0.338 0.000 1.118 23 R CB -0.540 29.840 30.300 0.134 0.000 1.237 23 R HN 0.247 nan 8.270 nan 0.000 0.587 24 P HA -0.239 nan 4.420 nan 0.000 0.024 24 P C -0.253 177.095 177.300 0.080 0.000 0.563 24 P CA 2.044 65.209 63.100 0.107 0.000 1.021 24 P CB -0.539 31.213 31.700 0.087 0.000 1.859 25 G N -0.187 108.658 108.800 0.075 0.000 3.377 25 G HA2 0.354 4.314 3.960 0.000 0.000 0.182 25 G HA3 0.354 4.314 3.960 0.000 0.000 0.182 25 G C -1.099 173.806 174.900 0.009 0.000 1.166 25 G CA -0.118 45.013 45.100 0.051 0.000 0.771 25 G HN 0.165 nan 8.290 nan 0.000 0.701 26 D N 0.111 120.515 120.400 0.008 0.000 2.400 26 D HA 0.516 5.157 4.640 0.000 0.000 0.272 26 D C -0.142 176.143 176.300 -0.025 0.000 1.220 26 D CA -0.218 53.772 54.000 -0.016 0.000 0.897 26 D CB 1.017 41.813 40.800 -0.005 0.000 1.134 26 D HN 0.267 nan 8.370 nan 0.000 0.507 27 T N 0.437 114.946 114.554 -0.076 0.000 2.819 27 T HA 0.825 5.175 4.350 0.000 0.000 0.271 27 T C -1.048 173.630 174.700 -0.036 0.000 0.986 27 T CA -0.505 61.548 62.100 -0.080 0.000 0.989 27 T CB 1.083 69.814 68.868 -0.228 0.000 1.396 27 T HN 0.045 nan 8.240 nan 0.000 0.597 28 V N 1.472 121.381 119.914 -0.007 0.000 2.859 28 V HA 0.619 4.739 4.120 0.000 0.000 0.257 28 V C -1.380 174.747 176.094 0.055 0.000 1.691 28 V CA -0.832 61.503 62.300 0.057 0.000 0.901 28 V CB 2.048 33.903 31.823 0.053 0.000 1.246 28 V HN 0.945 nan 8.190 nan 0.000 0.466 29 R N 1.500 122.043 120.500 0.071 0.000 2.824 29 R HA 0.564 4.905 4.340 0.000 0.000 0.267 29 R C -0.600 175.680 176.300 -0.033 0.000 1.035 29 R CA -0.028 56.086 56.100 0.023 0.000 0.887 29 R CB 1.430 31.729 30.300 -0.002 0.000 1.262 29 R HN 1.213 nan 8.270 nan 0.000 0.487 30 V N 0.330 120.249 119.914 0.008 0.000 3.524 30 V HA 0.613 4.733 4.120 0.000 0.000 0.303 30 V C 0.247 176.324 176.094 -0.028 0.000 1.130 30 V CA 0.670 62.985 62.300 0.025 0.000 1.225 30 V CB 0.675 32.525 31.823 0.044 0.000 1.056 30 V HN 1.087 nan 8.190 nan 0.000 0.495 31 S N 0.547 116.294 115.700 0.078 0.000 2.669 31 S HA 0.375 4.845 4.470 0.000 0.000 0.266 31 S C 0.271 175.092 174.600 0.368 0.000 1.149 31 S CA -0.464 57.805 58.200 0.115 0.000 0.842 31 S CB 0.328 63.533 63.200 0.008 0.000 1.160 31 S HN 1.610 nan 8.310 nan 0.000 0.487 32 Y N 0.207 120.520 120.300 0.022 0.000 1.436 32 Y HA -0.026 4.524 4.550 0.000 0.000 0.104 32 Y C 0.604 176.530 175.900 0.043 0.000 0.658 32 Y CA 1.020 59.141 58.100 0.035 0.000 0.447 32 Y CB -0.495 37.991 38.460 0.043 0.000 0.596 32 Y HN 0.752 nan 8.280 nan 0.000 0.767 33 K N -0.527 119.755 120.400 -0.197 0.000 2.703 33 K HA -0.063 4.257 4.320 0.000 0.000 0.716 33 K C -1.504 175.003 176.600 -0.156 0.000 1.042 33 K CA 0.592 56.702 56.287 -0.295 0.000 0.920 33 K CB -1.277 31.178 32.500 -0.075 0.000 2.380 33 K HN 0.418 nan 8.250 nan 0.000 0.359 34 V N 3.518 123.313 119.914 -0.197 0.000 2.450 34 V HA 0.169 4.289 4.120 0.000 0.000 0.281 34 V C 0.781 176.838 176.094 -0.062 0.000 1.019 34 V CA 0.656 62.915 62.300 -0.069 0.000 1.062 34 V CB 0.171 31.971 31.823 -0.039 0.000 0.979 34 V HN 0.543 nan 8.190 nan 0.000 0.477 35 K N 2.966 123.348 120.400 -0.029 0.000 2.587 35 K HA 0.498 4.818 4.320 0.000 0.000 0.276 35 K C -0.851 175.745 176.600 -0.007 0.000 0.956 35 K CA -1.020 55.254 56.287 -0.022 0.000 0.857 35 K CB 1.589 34.073 32.500 -0.027 0.000 1.431 35 K HN 0.445 nan 8.250 nan 0.000 0.420 36 E N 0.986 121.183 120.200 -0.006 0.000 2.966 36 E HA -0.208 4.142 4.350 0.000 0.000 0.153 36 E C 0.473 177.075 176.600 0.003 0.000 1.949 36 E CA 0.814 57.213 56.400 -0.001 0.000 0.672 36 E CB -1.448 28.252 29.700 0.001 0.000 1.072 36 E HN 1.056 nan 8.360 nan 0.000 0.344 37 G N 3.235 112.038 108.800 0.004 0.000 2.473 37 G HA2 -0.363 3.597 3.960 0.000 0.000 0.307 37 G HA3 -0.363 3.597 3.960 0.000 0.000 0.307 37 G C 0.071 174.977 174.900 0.011 0.000 0.937 37 G CA 1.403 46.507 45.100 0.007 0.000 0.947 37 G HN 0.917 nan 8.290 nan 0.000 0.513 38 N N -2.894 115.813 118.700 0.012 0.000 3.521 38 N HA 0.339 5.079 4.740 0.000 0.000 0.228 38 N C -0.988 174.534 175.510 0.020 0.000 1.328 38 N CA -1.247 51.813 53.050 0.017 0.000 0.907 38 N CB 0.686 39.183 38.487 0.017 0.000 1.487 38 N HN -0.034 nan 8.380 nan 0.000 0.503 39 R N 0.975 121.494 120.500 0.031 0.000 3.436 39 R HA 0.365 4.706 4.340 0.000 0.000 0.247 39 R C -0.320 176.010 176.300 0.050 0.000 1.434 39 R CA -0.285 55.841 56.100 0.044 0.000 1.543 39 R CB 0.237 30.575 30.300 0.064 0.000 1.289 39 R HN 0.722 nan 8.270 nan 0.000 0.664 40 T N -2.710 111.867 114.554 0.037 0.000 2.716 40 T HA 0.590 4.940 4.350 0.000 0.000 0.286 40 T C -0.553 174.170 174.700 0.038 0.000 1.052 40 T CA -1.068 61.057 62.100 0.041 0.000 1.024 40 T CB 1.442 70.329 68.868 0.031 0.000 1.349 40 T HN 0.377 nan 8.240 nan 0.000 0.525 41 R N 0.436 120.960 120.500 0.040 0.000 1.238 41 R HA -0.141 4.199 4.340 0.000 0.000 0.414 41 R C -0.996 175.338 176.300 0.056 0.000 1.344 41 R CA 0.614 56.737 56.100 0.039 0.000 1.242 41 R CB -1.347 28.969 30.300 0.027 0.000 3.546 41 R HN 0.980 nan 8.270 nan 0.000 0.491 42 I N 1.696 122.304 120.570 0.063 0.000 2.359 42 I HA 0.348 4.518 4.170 0.000 0.000 0.284 42 I C 0.122 176.290 176.117 0.086 0.000 1.018 42 I CA -0.997 60.356 61.300 0.089 0.000 1.173 42 I CB 1.669 39.718 38.000 0.082 0.000 1.326 42 I HN 0.455 nan 8.210 nan 0.000 0.462 43 Q N 4.597 124.460 119.800 0.106 0.000 2.314 43 Q HA 0.239 4.579 4.340 0.000 0.000 0.258 43 Q C -0.787 175.306 176.000 0.156 0.000 0.954 43 Q CA 0.248 56.120 55.803 0.115 0.000 0.890 43 Q CB 1.178 29.992 28.738 0.126 0.000 1.210 43 Q HN 0.743 nan 8.270 nan 0.000 0.410 44 D N 1.740 122.217 120.400 0.128 0.000 2.478 44 D HA 0.335 4.975 4.640 0.000 0.000 0.274 44 D C -0.957 175.500 176.300 0.262 0.000 1.234 44 D CA 0.030 54.117 54.000 0.144 0.000 1.069 44 D CB 0.432 41.276 40.800 0.072 0.000 1.113 44 D HN 0.534 nan 8.370 nan 0.000 0.571 45 F N -0.112 119.858 119.950 0.033 0.000 2.946 45 F HA 0.134 4.661 4.527 0.000 0.000 0.399 45 F C -0.710 175.097 175.800 0.010 0.000 1.269 45 F CA -0.554 57.473 58.000 0.046 0.000 1.165 45 F CB 0.728 39.806 39.000 0.131 0.000 2.380 45 F HN 0.040 nan 8.300 nan 0.000 0.589 46 E N 2.037 122.223 120.200 -0.022 0.000 2.037 46 E HA 0.454 4.804 4.350 0.000 0.000 0.253 46 E C 0.318 176.886 176.600 -0.053 0.000 1.265 46 E CA 0.697 57.080 56.400 -0.029 0.000 0.972 46 E CB -0.170 29.489 29.700 -0.068 0.000 1.054 46 E HN 0.636 nan 8.360 nan 0.000 0.432 47 G N 2.311 111.133 108.800 0.037 0.000 2.606 47 G HA2 0.485 4.445 3.960 0.000 0.000 0.300 47 G HA3 0.485 4.445 3.960 0.000 0.000 0.300 47 G C -1.167 173.750 174.900 0.028 0.000 1.360 47 G CA -0.677 44.440 45.100 0.029 0.000 0.783 47 G HN 0.318 nan 8.290 nan 0.000 0.484 48 I N -0.955 119.609 120.570 -0.009 0.000 2.924 48 I HA 0.779 4.949 4.170 0.000 0.000 0.316 48 I C 0.261 176.331 176.117 -0.079 0.000 1.014 48 I CA -1.617 59.654 61.300 -0.047 0.000 1.106 48 I CB 1.514 39.472 38.000 -0.069 0.000 1.311 48 I HN 0.440 nan 8.210 nan 0.000 0.502 49 V N 3.427 123.284 119.914 -0.094 0.000 2.547 49 V HA 0.510 4.630 4.120 0.000 0.000 0.299 49 V C -0.109 175.911 176.094 -0.123 0.000 1.040 49 V CA -0.033 62.198 62.300 -0.114 0.000 0.913 49 V CB 1.518 33.328 31.823 -0.022 0.000 0.992 49 V HN 0.740 nan 8.190 nan 0.000 0.449 50 I N 5.018 125.472 120.570 -0.194 0.000 4.412 50 I HA 0.393 4.563 4.170 0.000 0.000 0.236 50 I C 1.218 177.184 176.117 -0.253 0.000 1.046 50 I CA 0.457 61.587 61.300 -0.283 0.000 1.677 50 I CB -0.357 37.348 38.000 -0.490 0.000 1.542 50 I HN 0.775 nan 8.210 nan 0.000 0.459 51 R N 2.296 122.589 120.500 -0.344 0.000 2.577 51 R HA 0.564 4.904 4.340 0.000 0.000 0.269 51 R C -0.973 175.336 176.300 0.015 0.000 1.084 51 R CA -0.116 55.879 56.100 -0.175 0.000 1.163 51 R CB 0.848 31.052 30.300 -0.159 0.000 1.100 51 R HN 0.275 nan 8.270 nan 0.000 0.547 52 I N 2.204 122.824 120.570 0.083 0.000 2.603 52 I HA 0.201 4.371 4.170 0.000 0.000 0.276 52 I C -0.196 175.983 176.117 0.104 0.000 1.133 52 I CA -0.552 60.840 61.300 0.155 0.000 1.070 52 I CB 1.732 39.834 38.000 0.170 0.000 1.215 52 I HN 0.683 nan 8.210 nan 0.000 0.487 53 R N 5.350 125.906 120.500 0.093 0.000 4.559 53 R HA 0.160 4.500 4.340 0.000 0.000 0.177 53 R C -0.064 176.257 176.300 0.035 0.000 1.875 53 R CA -0.316 55.817 56.100 0.056 0.000 1.509 53 R CB -0.470 29.852 30.300 0.036 0.000 1.395 53 R HN 0.410 nan 8.270 nan 0.000 0.830 54 R N 1.559 122.081 120.500 0.037 0.000 2.486 54 R HA -0.090 4.250 4.340 0.000 0.000 0.303 54 R C 0.301 176.613 176.300 0.020 0.000 0.958 54 R CA 0.413 56.526 56.100 0.022 0.000 1.077 54 R CB -0.028 30.285 30.300 0.021 0.000 0.921 54 R HN 0.303 nan 8.270 nan 0.000 0.406 55 N N 1.619 120.330 118.700 0.018 0.000 2.605 55 N HA 0.122 4.862 4.740 0.000 0.000 0.265 55 N C 0.362 175.904 175.510 0.055 0.000 1.625 55 N CA 0.663 53.728 53.050 0.025 0.000 0.862 55 N CB 0.667 39.156 38.487 0.004 0.000 1.415 55 N HN 0.723 nan 8.380 nan 0.000 0.513 56 G N 1.656 110.499 108.800 0.072 0.000 2.686 56 G HA2 -0.466 3.494 3.960 0.000 0.000 0.329 56 G HA3 -0.466 3.494 3.960 0.000 0.000 0.329 56 G C 0.907 175.943 174.900 0.226 0.000 1.187 56 G CA 0.626 45.801 45.100 0.124 0.000 0.965 56 G HN 0.466 nan 8.290 nan 0.000 0.549 57 F N 3.373 123.371 119.950 0.080 0.000 1.982 57 F HA -0.092 4.436 4.527 0.000 0.000 0.296 57 F C 2.263 178.112 175.800 0.083 0.000 1.199 57 F CA 1.937 60.030 58.000 0.154 0.000 1.174 57 F CB -0.372 38.687 39.000 0.098 0.000 0.963 57 F HN 0.518 nan 8.300 nan 0.000 0.495 58 N N 1.251 119.715 118.700 -0.393 0.000 2.715 58 N HA -0.022 4.718 4.740 0.000 0.000 0.254 58 N C -0.363 174.971 175.510 -0.293 0.000 1.306 58 N CA 0.283 52.954 53.050 -0.631 0.000 0.956 58 N CB -0.743 37.322 38.487 -0.704 0.000 1.296 58 N HN 0.250 nan 8.380 nan 0.000 0.512 59 T N -0.556 113.890 114.554 -0.180 0.000 2.902 59 T HA 0.070 4.420 4.350 0.000 0.000 0.301 59 T C 0.548 175.204 174.700 -0.073 0.000 1.012 59 T CA -0.435 61.615 62.100 -0.083 0.000 1.151 59 T CB 1.065 69.909 68.868 -0.039 0.000 0.946 59 T HN 0.314 nan 8.240 nan 0.000 0.542 60 T N 2.951 117.515 114.554 0.017 0.000 3.068 60 T HA 0.489 4.839 4.350 0.000 0.000 0.364 60 T C 0.100 174.946 174.700 0.243 0.000 1.161 60 T CA -1.146 61.029 62.100 0.125 0.000 1.155 60 T CB -0.470 68.404 68.868 0.010 0.000 1.060 60 T HN 0.700 nan 8.240 nan 0.000 0.513 61 F N 1.525 121.480 119.950 0.007 0.000 2.408 61 F HA 0.707 5.235 4.527 0.000 0.000 0.303 61 F C 0.375 176.118 175.800 -0.094 0.000 1.268 61 F CA -0.726 57.277 58.000 0.005 0.000 1.218 61 F CB 0.316 39.384 39.000 0.113 0.000 1.283 61 F HN 0.552 nan 8.300 nan 0.000 0.545 62 T N -1.001 113.328 114.554 -0.375 0.000 2.933 62 T HA 0.626 4.976 4.350 0.000 0.000 0.305 62 T C -1.172 173.197 174.700 -0.551 0.000 1.092 62 T CA -0.798 60.950 62.100 -0.587 0.000 1.008 62 T CB 1.351 70.006 68.868 -0.356 0.000 1.102 62 T HN 0.657 nan 8.240 nan 0.000 0.469 63 V N 2.400 121.946 119.914 -0.612 0.000 2.769 63 V HA 0.828 4.948 4.120 0.000 0.000 0.312 63 V C 0.158 176.182 176.094 -0.116 0.000 1.058 63 V CA -1.080 61.025 62.300 -0.326 0.000 0.952 63 V CB 1.817 33.486 31.823 -0.256 0.000 1.019 63 V HN 1.131 nan 8.190 nan 0.000 0.445 64 R N 2.442 122.940 120.500 -0.003 0.000 2.771 64 R HA 0.811 5.151 4.340 0.000 0.000 0.274 64 R C -1.451 174.866 176.300 0.030 0.000 0.987 64 R CA -0.723 55.394 56.100 0.028 0.000 0.908 64 R CB 2.110 32.374 30.300 -0.060 0.000 1.213 64 R HN 0.794 nan 8.270 nan 0.000 0.468 65 K N 1.370 121.764 120.400 -0.010 0.000 2.774 65 K HA 0.163 4.483 4.320 0.000 0.000 0.283 65 K C -2.000 174.539 176.600 -0.100 0.000 1.050 65 K CA -0.598 55.643 56.287 -0.077 0.000 0.872 65 K CB 1.542 33.962 32.500 -0.134 0.000 1.434 65 K HN 0.293 nan 8.250 nan 0.000 0.372 66 V N 1.209 121.062 119.914 -0.101 0.000 2.240 66 V HA 0.545 4.665 4.120 0.000 0.000 0.265 66 V C -0.566 175.451 176.094 -0.128 0.000 1.073 66 V CA -0.568 61.679 62.300 -0.087 0.000 0.857 66 V CB 0.869 32.658 31.823 -0.056 0.000 1.114 66 V HN 0.571 nan 8.190 nan 0.000 0.469 67 S N 4.656 120.260 115.700 -0.160 0.000 2.409 67 S HA 0.738 5.208 4.470 0.000 0.000 0.308 67 S C -0.708 173.822 174.600 -0.116 0.000 1.080 67 S CA -0.141 57.904 58.200 -0.259 0.000 1.081 67 S CB -0.379 62.646 63.200 -0.291 0.000 1.009 67 S HN 0.758 nan 8.310 nan 0.000 0.502 68 Y N -0.625 119.636 120.300 -0.065 0.000 2.506 68 Y HA -0.224 4.326 4.550 0.000 0.000 0.065 68 Y C 1.353 177.228 175.900 -0.042 0.000 1.701 68 Y CA 0.310 58.381 58.100 -0.048 0.000 1.420 68 Y CB -1.158 37.274 38.460 -0.047 0.000 2.065 68 Y HN 0.633 nan 8.280 nan 0.000 0.254 69 G N 0.003 108.904 108.800 0.168 0.000 2.773 69 G HA2 0.126 4.087 3.960 0.000 0.000 0.208 69 G HA3 0.126 4.087 3.960 0.000 0.000 0.208 69 G C 0.039 174.968 174.900 0.047 0.000 1.154 69 G CA 1.152 46.295 45.100 0.073 0.000 0.769 69 G HN 0.517 nan 8.290 nan 0.000 0.555 70 V N -1.380 118.568 119.914 0.056 0.000 3.001 70 V HA 0.790 4.911 4.120 0.000 0.000 0.314 70 V C 0.612 176.711 176.094 0.008 0.000 1.099 70 V CA -0.515 61.803 62.300 0.029 0.000 0.989 70 V CB 1.963 33.806 31.823 0.033 0.000 1.040 70 V HN 0.170 nan 8.190 nan 0.000 0.434 71 G N 0.756 109.557 108.800 0.002 0.000 2.371 71 G HA2 0.660 4.620 3.960 0.000 0.000 0.326 71 G HA3 0.660 4.620 3.960 0.000 0.000 0.326 71 G C -1.028 173.872 174.900 -0.000 0.000 1.127 71 G CA -0.428 44.667 45.100 -0.009 0.000 0.885 71 G HN 0.765 nan 8.290 nan 0.000 0.477 72 V N 0.588 120.501 119.914 -0.001 0.000 2.925 72 V HA 0.663 4.783 4.120 0.000 0.000 0.311 72 V C -0.684 175.461 176.094 0.086 0.000 1.104 72 V CA -1.120 61.204 62.300 0.040 0.000 0.954 72 V CB 2.081 33.925 31.823 0.036 0.000 1.022 72 V HN 0.794 nan 8.190 nan 0.000 0.427 73 E N 2.401 122.650 120.200 0.081 0.000 2.260 73 E HA 0.537 4.887 4.350 0.000 0.000 0.266 73 E C -1.109 175.428 176.600 -0.105 0.000 0.887 73 E CA -0.849 55.556 56.400 0.008 0.000 0.777 73 E CB 2.701 32.371 29.700 -0.050 0.000 1.205 73 E HN 0.478 nan 8.360 nan 0.000 0.414 74 R N 1.771 122.071 120.500 -0.333 0.000 2.782 74 R HA 0.668 5.008 4.340 0.000 0.000 0.258 74 R C -0.673 175.062 176.300 -0.942 0.000 1.055 74 R CA -0.871 54.784 56.100 -0.742 0.000 1.065 74 R CB 1.097 30.511 30.300 -1.478 0.000 1.172 74 R HN 0.423 nan 8.270 nan 0.000 0.510 75 I N 0.610 120.522 120.570 -1.097 0.000 2.722 75 I HA 0.381 4.551 4.170 0.000 0.000 0.295 75 I C -1.066 174.468 176.117 -0.972 0.000 1.161 75 I CA -0.283 60.452 61.300 -0.942 0.000 1.032 75 I CB 1.759 39.501 38.000 -0.430 0.000 1.244 75 I HN 0.367 nan 8.210 nan 0.000 0.421 76 F N 4.799 124.620 119.950 -0.214 0.000 2.507 76 F HA 0.434 4.961 4.527 0.000 0.000 0.328 76 F C -1.774 174.106 175.800 0.133 0.000 1.136 76 F CA -1.629 56.391 58.000 0.034 0.000 0.930 76 F CB 1.891 41.030 39.000 0.232 0.000 1.166 76 F HN 0.300 nan 8.300 nan 0.000 0.436 77 P HA -0.158 nan 4.420 nan 0.000 0.220 77 P C 1.130 178.315 177.300 -0.192 0.000 1.144 77 P CA 1.539 64.596 63.100 -0.071 0.000 0.800 77 P CB 0.390 32.021 31.700 -0.116 0.000 0.772 78 L N -4.982 116.259 121.223 0.029 0.000 4.383 78 L HA -0.222 4.118 4.340 0.000 0.000 0.402 78 L C -0.470 176.516 176.870 0.192 0.000 0.803 78 L CA 0.655 55.495 54.840 -0.000 0.000 2.175 78 L CB -1.292 40.638 42.059 -0.215 0.000 1.434 78 L HN 0.281 nan 8.230 nan 0.000 0.591 79 H N -1.925 117.185 119.070 0.066 0.000 2.679 79 H HA 0.578 5.134 4.556 0.000 0.000 0.360 79 H C 0.454 175.810 175.328 0.048 0.000 1.105 79 H CA 0.020 56.122 56.048 0.089 0.000 1.196 79 H CB 1.943 31.842 29.762 0.228 0.000 1.636 79 H HN 0.155 nan 8.280 nan 0.000 0.531 80 S N 1.875 117.668 115.700 0.155 0.000 4.159 80 S HA -0.178 4.292 4.470 0.000 0.000 0.612 80 S C -1.386 173.179 174.600 -0.058 0.000 1.866 80 S CA 0.689 58.927 58.200 0.062 0.000 4.249 80 S CB -1.950 61.303 63.200 0.089 0.000 0.202 80 S HN 0.622 nan 8.310 nan 0.000 0.455 81 P HA 0.099 nan 4.420 nan 0.000 0.216 81 P C 0.240 177.344 177.300 -0.327 0.000 1.150 81 P CA 1.061 63.924 63.100 -0.395 0.000 0.843 81 P CB -0.344 30.650 31.700 -1.177 0.000 0.787 82 L N 0.518 121.558 121.223 -0.305 0.000 2.791 82 L HA -0.039 4.301 4.340 0.000 0.000 0.276 82 L C 1.186 177.990 176.870 -0.110 0.000 1.136 82 L CA 0.512 55.217 54.840 -0.225 0.000 1.008 82 L CB -1.950 39.999 42.059 -0.183 0.000 1.348 82 L HN 0.070 nan 8.230 nan 0.000 0.476 83 I N 0.972 121.493 120.570 -0.081 0.000 3.950 83 I HA 0.331 4.501 4.170 0.000 0.000 0.217 83 I C 0.843 176.943 176.117 -0.029 0.000 1.498 83 I CA -1.055 60.225 61.300 -0.033 0.000 0.801 83 I CB 0.097 38.093 38.000 -0.007 0.000 1.804 83 I HN 0.731 nan 8.210 nan 0.000 0.837 84 Q N 0.740 120.534 119.800 -0.009 0.000 2.448 84 Q HA -0.066 4.275 4.340 0.000 0.000 0.336 84 Q C -0.697 175.301 176.000 -0.003 0.000 1.277 84 Q CA 0.734 56.537 55.803 -0.000 0.000 1.033 84 Q CB 0.041 28.783 28.738 0.007 0.000 1.286 84 Q HN 0.667 nan 8.270 nan 0.000 0.448 85 K N 0.932 121.343 120.400 0.018 0.000 2.972 85 K HA 0.257 4.578 4.320 0.000 0.000 0.187 85 K C -0.426 176.205 176.600 0.052 0.000 1.122 85 K CA -0.295 56.010 56.287 0.031 0.000 1.080 85 K CB 0.394 32.930 32.500 0.061 0.000 0.720 85 K HN 0.740 nan 8.250 nan 0.000 0.429 86 I N 3.302 123.896 120.570 0.040 0.000 2.996 86 I HA -0.173 3.998 4.170 0.000 0.000 0.310 86 I C 0.109 176.253 176.117 0.045 0.000 1.225 86 I CA 0.482 61.808 61.300 0.043 0.000 1.442 86 I CB 0.316 38.334 38.000 0.029 0.000 1.334 86 I HN 0.274 nan 8.210 nan 0.000 0.550 87 D N 7.138 127.573 120.400 0.059 0.000 2.387 87 D HA 0.218 4.859 4.640 0.000 0.000 0.251 87 D C 0.615 176.935 176.300 0.033 0.000 1.141 87 D CA -0.436 53.593 54.000 0.048 0.000 0.987 87 D CB 1.094 41.944 40.800 0.084 0.000 1.116 87 D HN 0.317 nan 8.370 nan 0.000 0.491 88 I N -0.279 120.303 120.570 0.021 0.000 4.229 88 I HA 0.056 4.226 4.170 0.000 0.000 0.228 88 I C 0.696 176.825 176.117 0.020 0.000 0.998 88 I CA 0.132 61.441 61.300 0.015 0.000 1.530 88 I CB -0.800 37.204 38.000 0.005 0.000 1.406 88 I HN 0.298 nan 8.210 nan 0.000 0.449 89 V N 1.397 121.322 119.914 0.017 0.000 2.383 89 V HA 0.298 4.418 4.120 0.000 0.000 0.264 89 V C 0.879 176.991 176.094 0.030 0.000 1.001 89 V CA -0.471 61.843 62.300 0.023 0.000 0.828 89 V CB 0.633 32.466 31.823 0.016 0.000 1.069 89 V HN 0.364 nan 8.190 nan 0.000 0.451 90 Q N 2.001 121.829 119.800 0.047 0.000 2.084 90 Q HA -0.307 4.033 4.340 0.000 0.000 0.215 90 Q C 1.832 177.864 176.000 0.052 0.000 1.020 90 Q CA 3.438 59.281 55.803 0.066 0.000 0.887 90 Q CB -0.117 28.676 28.738 0.092 0.000 0.975 90 Q HN 0.774 nan 8.270 nan 0.000 0.413 91 R N -2.966 117.561 120.500 0.045 0.000 2.875 91 R HA -0.408 3.932 4.340 0.000 0.000 0.262 91 R C 1.472 177.800 176.300 0.047 0.000 0.863 91 R CA 1.821 57.945 56.100 0.040 0.000 0.670 91 R CB -1.973 28.345 30.300 0.031 0.000 0.590 91 R HN 0.597 nan 8.270 nan 0.000 0.337 92 G N -0.388 108.441 108.800 0.047 0.000 4.026 92 G HA2 -0.442 3.518 3.960 0.000 0.000 0.309 92 G HA3 -0.442 3.518 3.960 0.000 0.000 0.309 92 G C 0.148 175.084 174.900 0.060 0.000 1.411 92 G CA 0.754 45.888 45.100 0.057 0.000 1.037 92 G HN 0.493 nan 8.290 nan 0.000 0.687 93 R N -0.139 120.395 120.500 0.058 0.000 3.847 93 R HA -0.161 4.179 4.340 0.000 0.000 0.304 93 R C 1.055 177.399 176.300 0.074 0.000 1.203 93 R CA 1.801 57.935 56.100 0.057 0.000 0.835 93 R CB -2.540 27.790 30.300 0.050 0.000 1.253 93 R HN 2.115 nan 8.270 nan 0.000 0.516 94 A N 1.896 124.767 122.820 0.085 0.000 2.639 94 A HA 0.110 4.430 4.320 0.000 0.000 0.295 94 A C 1.212 178.857 177.584 0.103 0.000 1.443 94 A CA -0.048 52.059 52.037 0.116 0.000 1.117 94 A CB -0.043 19.023 19.000 0.109 0.000 1.098 94 A HN 0.117 nan 8.150 nan 0.000 0.552 95 R N 1.099 121.654 120.500 0.092 0.000 2.500 95 R HA -0.007 4.334 4.340 0.000 0.000 0.212 95 R C 0.486 176.822 176.300 0.060 0.000 1.330 95 R CA 0.579 56.713 56.100 0.058 0.000 1.262 95 R CB -1.067 29.250 30.300 0.029 0.000 0.998 95 R HN 0.811 nan 8.270 nan 0.000 0.484 96 R N -2.184 118.376 120.500 0.100 0.000 2.664 96 R HA 0.353 4.693 4.340 0.000 0.000 0.266 96 R C -0.434 175.941 176.300 0.126 0.000 1.046 96 R CA 0.031 56.198 56.100 0.111 0.000 0.885 96 R CB 0.716 31.098 30.300 0.136 0.000 1.254 96 R HN -0.076 nan 8.270 nan 0.000 0.465 97 A N 2.405 125.292 122.820 0.112 0.000 2.028 97 A HA 0.171 4.492 4.320 0.000 0.000 0.213 97 A C -0.026 177.625 177.584 0.112 0.000 1.486 97 A CA 0.710 52.809 52.037 0.102 0.000 0.597 97 A CB -0.481 18.574 19.000 0.092 0.000 1.089 97 A HN 0.522 nan 8.150 nan 0.000 0.489 98 K N 1.246 121.735 120.400 0.148 0.000 2.165 98 K HA 0.232 4.552 4.320 0.000 0.000 0.270 98 K C -0.181 176.579 176.600 0.266 0.000 1.091 98 K CA 0.071 56.472 56.287 0.190 0.000 1.019 98 K CB -0.193 32.569 32.500 0.436 0.000 1.101 98 K HN 0.433 nan 8.250 nan 0.000 0.397 99 L N 0.538 121.831 121.223 0.117 0.000 2.737 99 L HA 0.224 4.564 4.340 0.000 0.000 0.236 99 L C 0.396 177.314 176.870 0.080 0.000 1.219 99 L CA 0.007 54.998 54.840 0.251 0.000 1.021 99 L CB -1.045 41.105 42.059 0.153 0.000 1.291 99 L HN 0.367 nan 8.230 nan 0.000 0.470 100 Y N 0.569 120.903 120.300 0.056 0.000 2.264 100 Y HA -0.373 4.177 4.550 0.000 0.000 0.282 100 Y C 2.349 178.232 175.900 -0.028 0.000 1.204 100 Y CA 2.064 60.158 58.100 -0.009 0.000 1.228 100 Y CB -1.335 37.145 38.460 0.033 0.000 0.971 100 Y HN 0.525 nan 8.280 nan 0.000 0.538 101 F N 0.744 120.792 119.950 0.163 0.000 2.115 101 F HA -0.335 4.193 4.527 0.001 0.000 0.300 101 F C 2.253 178.090 175.800 0.061 0.000 1.092 101 F CA 1.156 59.211 58.000 0.091 0.000 1.245 101 F CB -1.662 37.377 39.000 0.066 0.000 0.995 101 F HN 0.152 nan 8.300 nan 0.000 0.481 102 I N 0.248 120.276 120.570 -0.903 0.000 2.285 102 I HA -0.379 3.791 4.170 0.000 0.000 0.253 102 I C 2.425 178.439 176.117 -0.170 0.000 1.104 102 I CA 1.617 62.584 61.300 -0.556 0.000 1.372 102 I CB -0.598 37.087 38.000 -0.524 0.000 1.057 102 I HN 0.222 nan 8.210 nan 0.000 0.431 103 R N 1.258 121.699 120.500 -0.099 0.000 2.221 103 R HA -0.163 4.177 4.340 0.000 0.000 0.215 103 R C 2.114 178.427 176.300 0.022 0.000 1.092 103 R CA 1.962 58.053 56.100 -0.015 0.000 0.858 103 R CB -1.087 29.234 30.300 0.034 0.000 0.791 103 R HN 0.467 nan 8.270 nan 0.000 0.442 104 N N 0.622 119.357 118.700 0.059 0.000 2.476 104 N HA -0.186 4.554 4.740 0.000 0.000 0.196 104 N C 0.294 175.842 175.510 0.064 0.000 1.024 104 N CA 1.169 54.256 53.050 0.063 0.000 0.909 104 N CB 0.041 38.575 38.487 0.079 0.000 0.947 104 N HN 0.243 nan 8.380 nan 0.000 0.450 105 L N 0.352 121.620 121.223 0.073 0.000 2.435 105 L HA 0.105 4.445 4.340 0.000 0.000 0.259 105 L C -0.085 176.817 176.870 0.054 0.000 1.563 105 L CA -0.256 54.627 54.840 0.072 0.000 0.789 105 L CB 0.770 42.892 42.059 0.106 0.000 0.989 105 L HN -0.072 nan 8.230 nan 0.000 0.522 106 S N -0.997 114.714 115.700 0.018 0.000 2.713 106 S HA 0.822 5.292 4.470 0.000 0.000 0.277 106 S C -0.099 174.503 174.600 0.004 0.000 1.168 106 S CA 0.440 58.638 58.200 -0.004 0.000 0.994 106 S CB 2.365 65.548 63.200 -0.028 0.000 1.054 106 S HN 0.626 nan 8.310 nan 0.000 0.555 107 D N 0.395 120.792 120.400 -0.005 0.000 5.160 107 D HA -0.181 4.459 4.640 0.000 0.000 0.155 107 D C 0.636 176.934 176.300 -0.002 0.000 0.820 107 D CA 0.193 54.192 54.000 -0.002 0.000 0.950 107 D CB -1.139 39.665 40.800 0.007 0.000 0.871 107 D HN 0.687 nan 8.370 nan 0.000 0.598 108 R N 1.133 121.637 120.500 0.006 0.000 2.335 108 R HA 0.364 4.704 4.340 0.000 0.000 0.210 108 R C 1.497 177.807 176.300 0.017 0.000 0.892 108 R CA 0.342 56.446 56.100 0.007 0.000 1.048 108 R CB 0.103 30.407 30.300 0.007 0.000 1.067 108 R HN 0.299 nan 8.270 nan 0.000 0.524 109 E N 1.327 121.542 120.200 0.025 0.000 2.265 109 E HA -0.091 4.259 4.350 0.000 0.000 0.196 109 E C 1.582 178.215 176.600 0.054 0.000 0.996 109 E CA 0.628 57.054 56.400 0.043 0.000 0.832 109 E CB 0.039 29.772 29.700 0.055 0.000 0.756 109 E HN 0.221 nan 8.360 nan 0.000 0.491 110 I N 1.772 122.361 120.570 0.033 0.000 2.039 110 I HA -0.263 3.907 4.170 0.000 0.000 0.233 110 I C 1.578 177.715 176.117 0.033 0.000 1.040 110 I CA 1.453 62.765 61.300 0.021 0.000 1.308 110 I CB -0.984 37.006 38.000 -0.016 0.000 1.035 110 I HN 0.157 nan 8.210 nan 0.000 0.392 111 R N 2.779 123.291 120.500 0.019 0.000 2.853 111 R HA 0.150 4.490 4.340 0.000 0.000 0.238 111 R C 0.697 177.015 176.300 0.029 0.000 1.538 111 R CA 0.166 56.279 56.100 0.021 0.000 1.166 111 R CB -0.124 30.183 30.300 0.010 0.000 1.201 111 R HN 0.587 nan 8.270 nan 0.000 0.606 112 R N -0.268 120.257 120.500 0.042 0.000 1.932 112 R HA 0.054 4.395 4.340 0.000 0.000 0.090 112 R C 0.442 176.774 176.300 0.054 0.000 0.795 112 R CA -0.637 55.488 56.100 0.041 0.000 2.486 112 R CB -0.424 29.899 30.300 0.038 0.000 1.216 112 R HN 0.138 nan 8.270 nan 0.000 0.503 113 K N 1.249 121.698 120.400 0.081 0.000 2.370 113 K HA 0.400 4.720 4.320 0.000 0.000 0.194 113 K C 0.233 176.904 176.600 0.117 0.000 1.070 113 K CA 0.472 56.827 56.287 0.112 0.000 0.998 113 K CB 0.745 33.364 32.500 0.199 0.000 0.911 113 K HN 0.245 nan 8.250 nan 0.000 0.533 114 L N 2.125 123.403 121.223 0.091 0.000 2.594 114 L HA 0.368 4.708 4.340 0.000 0.000 0.245 114 L C 0.244 177.141 176.870 0.046 0.000 1.460 114 L CA -0.654 54.230 54.840 0.074 0.000 0.865 114 L CB 0.826 42.922 42.059 0.063 0.000 1.131 114 L HN -0.217 nan 8.230 nan 0.000 0.506 115 R N 1.208 121.734 120.500 0.043 0.000 2.783 115 R HA 0.533 4.873 4.340 0.000 0.000 0.276 115 R C 0.381 176.699 176.300 0.030 0.000 1.223 115 R CA -0.132 55.987 56.100 0.032 0.000 1.173 115 R CB 0.761 31.078 30.300 0.029 0.000 1.157 115 R HN 0.463 nan 8.270 nan 0.000 0.600 116 A N 0.969 123.804 122.820 0.024 0.000 2.450 116 A HA 0.020 4.341 4.320 0.000 0.000 0.255 116 A C -0.179 177.420 177.584 0.025 0.000 1.096 116 A CA -0.064 51.987 52.037 0.023 0.000 0.778 116 A CB -0.036 18.976 19.000 0.019 0.000 1.031 116 A HN 0.530 nan 8.150 nan 0.000 0.494 117 D N 1.956 122.373 120.400 0.028 0.000 2.557 117 D HA 0.239 4.879 4.640 0.000 0.000 0.236 117 D C 1.314 177.629 176.300 0.026 0.000 1.154 117 D CA -0.288 53.729 54.000 0.029 0.000 0.985 117 D CB 0.021 40.842 40.800 0.035 0.000 1.010 117 D HN 0.528 nan 8.370 nan 0.000 0.516 118 R N 1.478 121.991 120.500 0.022 0.000 2.154 118 R HA -0.221 4.120 4.340 0.000 0.000 0.248 118 R C 1.922 178.233 176.300 0.019 0.000 1.155 118 R CA 1.149 57.261 56.100 0.019 0.000 0.979 118 R CB -0.085 30.225 30.300 0.016 0.000 0.869 118 R HN 0.343 nan 8.270 nan 0.000 0.452 119 K N 1.285 121.696 120.400 0.020 0.000 2.107 119 K HA -0.193 4.127 4.320 0.000 0.000 0.211 119 K C 1.283 177.895 176.600 0.020 0.000 1.049 119 K CA 1.603 57.901 56.287 0.019 0.000 0.927 119 K CB 0.004 32.516 32.500 0.020 0.000 0.714 119 K HN 0.145 nan 8.250 nan 0.000 0.452 120 R N -0.010 120.506 120.500 0.025 0.000 2.555 120 R HA 0.216 4.556 4.340 0.000 0.000 0.272 120 R C 1.018 177.335 176.300 0.029 0.000 1.089 120 R CA -0.021 56.096 56.100 0.029 0.000 1.126 120 R CB 0.297 30.620 30.300 0.038 0.000 1.250 120 R HN 0.339 nan 8.270 nan 0.000 0.551 121 I N -1.714 118.870 120.570 0.023 0.000 4.147 121 I HA -0.074 4.096 4.170 0.000 0.000 0.278 121 I C 1.018 177.146 176.117 0.017 0.000 1.133 121 I CA -0.087 61.226 61.300 0.022 0.000 1.317 121 I CB 0.408 38.421 38.000 0.022 0.000 1.688 121 I HN -0.041 nan 8.210 nan 0.000 0.432 122 D N 1.997 122.406 120.400 0.015 0.000 2.315 122 D HA -0.197 4.443 4.640 0.000 0.000 0.211 122 D C 1.316 177.622 176.300 0.011 0.000 0.977 122 D CA 1.256 55.263 54.000 0.012 0.000 0.894 122 D CB 0.092 40.899 40.800 0.012 0.000 0.910 122 D HN 0.566 nan 8.370 nan 0.000 0.490 123 Q N -0.403 119.404 119.800 0.012 0.000 2.206 123 Q HA 0.175 4.515 4.340 0.000 0.000 0.265 123 Q C -0.418 175.589 176.000 0.011 0.000 0.866 123 Q CA -0.131 55.678 55.803 0.010 0.000 1.073 123 Q CB 0.701 29.444 28.738 0.010 0.000 1.165 123 Q HN -0.114 nan 8.270 nan 0.000 0.465 124 D N 0.069 120.477 120.400 0.013 0.000 2.602 124 D HA 0.091 4.732 4.640 0.000 0.000 0.284 124 D C 1.123 177.431 176.300 0.012 0.000 1.065 124 D CA -0.018 53.991 54.000 0.014 0.000 0.923 124 D CB 0.562 41.374 40.800 0.020 0.000 1.373 124 D HN 0.025 nan 8.370 nan 0.000 0.492 125 R N 0.632 121.140 120.500 0.012 0.000 2.320 125 R HA 0.421 4.761 4.340 0.000 0.000 0.211 125 R C 0.756 177.061 176.300 0.008 0.000 0.931 125 R CA 0.132 56.238 56.100 0.010 0.000 1.071 125 R CB 0.348 30.654 30.300 0.010 0.000 1.025 125 R HN 0.136 nan 8.270 nan 0.000 0.495 126 A N -0.137 122.688 122.820 0.008 0.000 2.138 126 A HA 0.393 4.713 4.320 0.000 0.000 0.203 126 A C 1.320 178.907 177.584 0.005 0.000 1.286 126 A CA 0.477 52.518 52.037 0.006 0.000 0.929 126 A CB 0.486 19.489 19.000 0.006 0.000 0.975 126 A HN 0.136 nan 8.150 nan 0.000 0.480 127 A N 0.790 123.613 122.820 0.005 0.000 2.713 127 A HA 0.471 4.792 4.320 0.000 0.000 0.296 127 A C 0.704 178.290 177.584 0.003 0.000 1.255 127 A CA 0.474 52.513 52.037 0.003 0.000 0.955 127 A CB -0.351 18.651 19.000 0.003 0.000 1.149 127 A HN 0.370 nan 8.150 nan 0.000 0.538 128 E N -0.494 119.709 120.200 0.004 0.000 2.474 128 E HA 0.112 4.463 4.350 0.000 0.000 0.195 128 E C 0.651 177.253 176.600 0.003 0.000 1.039 128 E CA -0.237 56.166 56.400 0.005 0.000 0.881 128 E CB -0.495 29.209 29.700 0.007 0.000 0.970 128 E HN 0.328 nan 8.360 nan 0.000 0.486 129 R N 1.656 122.157 120.500 0.002 0.000 2.223 129 R HA -0.239 4.101 4.340 0.000 0.000 0.256 129 R C -0.465 175.836 176.300 0.001 0.000 1.013 129 R CA 0.813 56.914 56.100 0.001 0.000 0.970 129 R CB -1.399 28.901 30.300 -0.001 0.000 2.597 129 R HN 0.343 nan 8.270 nan 0.000 0.514 130 A N 4.320 127.140 122.820 0.001 0.000 3.003 130 A HA 0.592 4.912 4.320 0.000 0.000 0.301 130 A C 0.692 178.277 177.584 0.001 0.000 1.280 130 A CA 0.041 52.079 52.037 0.001 0.000 0.973 130 A CB 0.038 19.040 19.000 0.002 0.000 1.110 130 A HN 1.073 nan 8.150 nan 0.000 0.590 131 A N 0.699 123.519 122.820 0.000 0.000 2.618 131 A HA 0.229 4.549 4.320 0.000 0.000 0.293 131 A C 0.802 178.386 177.584 -0.001 0.000 1.413 131 A CA 0.152 52.188 52.037 -0.000 0.000 1.074 131 A CB -0.495 18.504 19.000 -0.001 0.000 1.087 131 A HN 0.514 nan 8.150 nan 0.000 0.553 132 K N 1.394 121.794 120.400 -0.000 0.000 2.546 132 K HA 0.000 4.320 4.320 0.000 0.000 0.198 132 K C 1.352 177.951 176.600 -0.001 0.000 1.028 132 K CA 0.352 56.639 56.287 -0.000 0.000 1.150 132 K CB 0.164 32.664 32.500 0.000 0.000 0.876 132 K HN 0.862 nan 8.250 nan 0.000 0.508 133 E N 1.671 121.870 120.200 -0.001 0.000 2.396 133 E HA -0.182 4.169 4.350 0.000 0.000 0.200 133 E C -0.085 176.514 176.600 -0.001 0.000 1.023 133 E CA 0.333 56.733 56.400 -0.001 0.000 0.857 133 E CB 0.168 29.867 29.700 -0.001 0.000 0.775 133 E HN 0.149 nan 8.360 nan 0.000 0.525 134 E N 0.411 120.610 120.200 -0.001 0.000 2.868 134 E HA -0.053 4.298 4.350 0.000 0.000 0.246 134 E C -0.523 176.076 176.600 -0.002 0.000 0.962 134 E CA 1.064 57.463 56.400 -0.002 0.000 0.955 134 E CB -0.188 29.511 29.700 -0.002 0.000 0.903 134 E HN 0.326 nan 8.360 nan 0.000 0.524 135 A N 4.462 127.281 122.820 -0.002 0.000 3.201 135 A HA -0.171 4.149 4.320 0.000 0.000 0.268 135 A C 0.590 178.173 177.584 -0.001 0.000 1.372 135 A CA 0.947 52.983 52.037 -0.002 0.000 0.753 135 A CB -1.918 17.081 19.000 -0.001 0.000 1.029 135 A HN 0.545 nan 8.150 nan 0.000 0.498 136 Q N -1.447 118.352 119.800 -0.002 0.000 1.921 136 Q HA 0.361 4.701 4.340 0.000 0.000 0.192 136 Q C 0.794 176.793 176.000 -0.002 0.000 0.755 136 Q CA 0.868 56.670 55.803 -0.001 0.000 0.904 136 Q CB 0.359 29.096 28.738 -0.001 0.000 1.222 136 Q HN 0.661 nan 8.270 nan 0.000 0.417 137 K N -1.679 118.720 120.400 -0.002 0.000 2.591 137 K HA 0.636 4.956 4.320 0.000 0.000 0.207 137 K C -0.558 176.040 176.600 -0.002 0.000 1.711 137 K CA 0.510 56.795 56.287 -0.002 0.000 1.059 137 K CB 1.943 34.442 32.500 -0.002 0.000 1.449 137 K HN 0.046 nan 8.250 nan 0.000 0.605 138 A N 0.000 122.818 122.820 -0.003 0.000 2.254 138 A HA 0.000 4.320 4.320 0.000 0.000 0.244 138 A CA 0.000 nan 52.037 nan 0.000 0.836 138 A CB 0.000 19.000 19.000 0.000 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486