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 2wdi_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 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 N N 1.615 120.317 118.700 0.003 0.000 2.247 2 N HA -0.100 4.640 4.740 -0.000 0.000 0.189 2 N C -0.250 175.262 175.510 0.004 0.000 1.009 2 N CA 1.192 54.243 53.050 0.003 0.000 0.872 2 N CB -0.253 38.235 38.487 0.002 0.000 0.980 2 N HN 0.410 nan 8.380 nan 0.000 0.436 3 R N -0.352 120.150 120.500 0.005 0.000 2.718 3 R HA 0.250 4.590 4.340 -0.000 0.000 0.266 3 R C 0.831 177.136 176.300 0.007 0.000 1.776 3 R CA -0.313 55.790 56.100 0.006 0.000 1.567 3 R CB -0.114 30.189 30.300 0.006 0.000 1.336 3 R HN -0.014 nan 8.270 nan 0.000 0.619 4 G N 0.830 109.635 108.800 0.008 0.000 2.549 4 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.222 4 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.222 4 G C 1.074 175.981 174.900 0.012 0.000 1.100 4 G CA 1.309 46.414 45.100 0.009 0.000 0.739 4 G HN 0.530 nan 8.290 nan 0.000 0.577 5 A N 0.248 123.075 122.820 0.012 0.000 1.859 5 A HA 0.321 4.641 4.320 -0.000 0.000 0.212 5 A C 2.233 179.826 177.584 0.015 0.000 1.238 5 A CA 0.829 52.874 52.037 0.015 0.000 0.613 5 A CB -0.568 18.441 19.000 0.014 0.000 0.904 5 A HN 0.291 nan 8.150 nan 0.000 0.457 6 L N 0.144 121.373 121.223 0.011 0.000 2.197 6 L HA -0.209 4.131 4.340 -0.000 0.000 0.215 6 L C 2.075 178.950 176.870 0.008 0.000 1.095 6 L CA 0.973 55.819 54.840 0.009 0.000 0.764 6 L CB -0.278 41.784 42.059 0.005 0.000 0.897 6 L HN 0.350 nan 8.230 nan 0.000 0.436 7 I N 0.085 120.661 120.570 0.010 0.000 2.090 7 I HA -0.317 3.853 4.170 -0.000 0.000 0.236 7 I C 2.457 178.582 176.117 0.014 0.000 1.064 7 I CA 1.540 62.846 61.300 0.010 0.000 1.324 7 I CB -1.345 36.661 38.000 0.011 0.000 1.044 7 I HN 0.265 nan 8.210 nan 0.000 0.399 8 K N 0.673 121.085 120.400 0.020 0.000 2.059 8 K HA -0.191 4.129 4.320 -0.000 0.000 0.212 8 K C 2.200 178.816 176.600 0.027 0.000 1.050 8 K CA 1.296 57.601 56.287 0.029 0.000 0.927 8 K CB -0.463 32.059 32.500 0.037 0.000 0.714 8 K HN 0.259 nan 8.250 nan 0.000 0.447 9 L N 0.938 122.174 121.223 0.022 0.000 2.197 9 L HA -0.248 4.092 4.340 -0.000 0.000 0.215 9 L C 2.247 179.110 176.870 -0.012 0.000 1.095 9 L CA 0.923 55.770 54.840 0.011 0.000 0.764 9 L CB -0.326 41.740 42.059 0.011 0.000 0.897 9 L HN 0.077 nan 8.230 nan 0.000 0.436 10 V N -0.671 119.240 119.914 -0.005 0.000 2.283 10 V HA -0.233 3.887 4.120 -0.000 0.000 0.243 10 V C 2.175 178.262 176.094 -0.012 0.000 1.039 10 V CA 1.583 63.875 62.300 -0.013 0.000 1.016 10 V CB -0.393 31.426 31.823 -0.006 0.000 0.650 10 V HN 0.370 nan 8.190 nan 0.000 0.449 11 E N 0.653 120.861 120.200 0.014 0.000 2.333 11 E HA -0.144 4.206 4.350 -0.000 0.000 0.200 11 E C 1.511 178.154 176.600 0.071 0.000 1.010 11 E CA 0.856 57.288 56.400 0.053 0.000 0.841 11 E CB -0.448 29.289 29.700 0.061 0.000 0.757 11 E HN 0.436 nan 8.360 nan 0.000 0.508 12 S N 1.042 116.717 115.700 -0.041 0.000 3.864 12 S HA 0.083 4.553 4.470 -0.000 0.000 0.202 12 S C 0.941 175.415 174.600 -0.209 0.000 1.402 12 S CA -0.118 57.937 58.200 -0.240 0.000 1.072 12 S CB -0.085 62.897 63.200 -0.363 0.000 1.383 12 S HN 0.028 nan 8.310 nan 0.000 0.458 13 R N 0.937 121.390 120.500 -0.078 0.000 2.335 13 R HA 0.175 4.515 4.340 -0.000 0.000 0.223 13 R C -0.782 175.234 176.300 -0.472 0.000 0.940 13 R CA -0.048 55.880 56.100 -0.288 0.000 1.086 13 R CB -0.380 29.709 30.300 -0.351 0.000 1.073 13 R HN 0.405 nan 8.270 nan 0.000 0.504 14 Y N -1.349 118.807 120.300 -0.240 0.000 2.764 14 Y HA 0.313 4.863 4.550 -0.000 0.000 0.350 14 Y C -0.094 175.779 175.900 -0.045 0.000 0.982 14 Y CA -1.075 56.965 58.100 -0.100 0.000 1.431 14 Y CB 0.593 39.050 38.460 -0.004 0.000 1.326 14 Y HN -0.247 nan 8.280 nan 0.000 0.550 15 V N 1.818 121.744 119.914 0.020 0.000 2.417 15 V HA 0.578 4.698 4.120 -0.000 0.000 0.291 15 V C 0.014 176.124 176.094 0.027 0.000 1.024 15 V CA -0.771 61.630 62.300 0.169 0.000 0.861 15 V CB 1.001 32.853 31.823 0.047 0.000 0.985 15 V HN 0.290 nan 8.190 nan 0.000 0.436 16 R N 3.477 123.889 120.500 -0.147 0.000 2.879 16 R HA 0.503 4.843 4.340 -0.000 0.000 0.219 16 R C 0.746 176.956 176.300 -0.149 0.000 1.167 16 R CA 0.459 56.434 56.100 -0.209 0.000 1.062 16 R CB -0.110 29.975 30.300 -0.359 0.000 1.093 16 R HN 0.898 nan 8.270 nan 0.000 0.510 17 T N -1.668 112.806 114.554 -0.133 0.000 3.795 17 T HA -0.088 4.262 4.350 -0.000 0.000 0.279 17 T C 0.453 175.112 174.700 -0.069 0.000 0.922 17 T CA 0.536 62.585 62.100 -0.085 0.000 0.705 17 T CB -0.641 68.194 68.868 -0.055 0.000 1.164 17 T HN 0.643 nan 8.240 nan 0.000 0.882 18 D N 1.976 122.336 120.400 -0.066 0.000 2.178 18 D HA 0.023 4.663 4.640 -0.000 0.000 0.202 18 D C 0.705 176.987 176.300 -0.031 0.000 0.974 18 D CA 0.478 54.452 54.000 -0.043 0.000 0.841 18 D CB -0.543 40.234 40.800 -0.038 0.000 0.953 18 D HN 0.471 nan 8.370 nan 0.000 0.478 19 L N 1.570 122.769 121.223 -0.040 0.000 2.456 19 L HA 0.280 4.620 4.340 -0.000 0.000 0.272 19 L C -2.059 174.815 176.870 0.008 0.000 1.189 19 L CA -1.544 53.295 54.840 -0.003 0.000 0.846 19 L CB -0.810 41.252 42.059 0.004 0.000 1.111 19 L HN -0.213 nan 8.230 nan 0.000 0.475 20 P HA 0.037 nan 4.420 nan 0.000 0.266 20 P C -0.589 176.752 177.300 0.069 0.000 1.195 20 P CA -0.250 62.900 63.100 0.084 0.000 0.768 20 P CB 0.443 32.225 31.700 0.137 0.000 0.838 21 E N 2.267 122.459 120.200 -0.013 0.000 2.259 21 E HA 0.414 4.764 4.350 -0.000 0.000 0.281 21 E C -0.872 175.701 176.600 -0.046 0.000 1.027 21 E CA -0.474 55.831 56.400 -0.158 0.000 0.838 21 E CB 0.249 29.870 29.700 -0.132 0.000 1.066 21 E HN 0.357 nan 8.360 nan 0.000 0.401 22 F N 1.637 121.549 119.950 -0.062 0.000 2.715 22 F HA 0.662 5.189 4.527 -0.000 0.000 0.318 22 F C -1.028 174.751 175.800 -0.035 0.000 1.141 22 F CA -1.241 56.736 58.000 -0.038 0.000 0.950 22 F CB 0.929 39.909 39.000 -0.033 0.000 1.374 22 F HN 0.416 nan 8.300 nan 0.000 0.477 23 R N -1.392 119.300 120.500 0.321 0.000 2.734 23 R HA 0.460 4.800 4.340 -0.000 0.000 0.271 23 R C -2.961 173.474 176.300 0.225 0.000 1.021 23 R CA -1.881 54.342 56.100 0.205 0.000 0.893 23 R CB 0.718 31.063 30.300 0.074 0.000 1.244 23 R HN 0.298 nan 8.270 nan 0.000 0.464 24 P HA -0.286 nan 4.420 nan 0.000 0.226 24 P C 0.540 177.890 177.300 0.083 0.000 1.148 24 P CA 2.128 65.293 63.100 0.108 0.000 0.792 24 P CB -0.310 31.434 31.700 0.073 0.000 0.839 25 G N -0.870 107.989 108.800 0.098 0.000 2.620 25 G HA2 0.030 3.990 3.960 -0.000 0.000 0.200 25 G HA3 0.030 3.990 3.960 -0.000 0.000 0.200 25 G C -0.161 174.765 174.900 0.043 0.000 1.710 25 G CA 0.498 45.638 45.100 0.067 0.000 0.919 25 G HN 0.257 nan 8.290 nan 0.000 0.455 26 D N -1.512 118.906 120.400 0.030 0.000 2.474 26 D HA 0.226 4.866 4.640 -0.000 0.000 0.234 26 D C 0.547 176.825 176.300 -0.036 0.000 1.323 26 D CA -0.128 53.871 54.000 -0.001 0.000 0.915 26 D CB 0.573 41.375 40.800 0.004 0.000 1.487 26 D HN 0.214 nan 8.370 nan 0.000 0.524 27 T N 1.006 115.492 114.554 -0.113 0.000 5.829 27 T HA 0.404 4.754 4.350 -0.000 0.000 0.299 27 T C 0.039 174.699 174.700 -0.068 0.000 0.817 27 T CA 0.994 62.980 62.100 -0.190 0.000 1.545 27 T CB 0.018 68.587 68.868 -0.500 0.000 1.214 27 T HN 0.609 nan 8.240 nan 0.000 0.273 28 V N 1.174 121.071 119.914 -0.028 0.000 2.762 28 V HA 0.288 4.408 4.120 -0.000 0.000 0.404 28 V C -0.884 175.247 176.094 0.061 0.000 0.686 28 V CA -0.489 61.844 62.300 0.054 0.000 1.931 28 V CB -0.141 31.694 31.823 0.021 0.000 2.445 28 V HN 1.096 nan 8.190 nan 0.000 0.479 29 R N 2.436 123.009 120.500 0.123 0.000 3.466 29 R HA 0.617 4.957 4.340 -0.000 0.000 0.262 29 R C -0.187 176.135 176.300 0.038 0.000 0.997 29 R CA 0.383 56.529 56.100 0.077 0.000 0.978 29 R CB 1.124 31.445 30.300 0.035 0.000 1.256 29 R HN 2.096 nan 8.270 nan 0.000 0.536 30 V N 1.081 121.016 119.914 0.035 0.000 2.686 30 V HA -0.118 4.002 4.120 -0.000 0.000 0.152 30 V C 0.187 176.265 176.094 -0.027 0.000 2.471 30 V CA 1.893 64.204 62.300 0.018 0.000 1.949 30 V CB -0.405 31.431 31.823 0.021 0.000 1.096 30 V HN 1.619 nan 8.190 nan 0.000 0.496 31 S N 0.339 116.072 115.700 0.054 0.000 4.247 31 S HA 0.709 5.179 4.470 -0.000 0.000 0.246 31 S C 0.264 175.139 174.600 0.457 0.000 1.061 31 S CA 0.470 58.788 58.200 0.197 0.000 1.277 31 S CB 0.822 63.952 63.200 -0.118 0.000 1.801 31 S HN 2.081 nan 8.310 nan 0.000 0.614 32 Y N -1.646 118.645 120.300 -0.016 0.000 3.241 32 Y HA 0.524 5.074 4.550 -0.000 0.000 0.158 32 Y C -0.889 175.018 175.900 0.011 0.000 0.971 32 Y CA -0.703 57.397 58.100 -0.001 0.000 1.842 32 Y CB -0.487 37.974 38.460 0.001 0.000 1.377 32 Y HN 0.462 nan 8.280 nan 0.000 0.281 33 K N 1.643 121.880 120.400 -0.273 0.000 7.548 33 K HA -0.072 4.248 4.320 -0.000 0.000 0.614 33 K C -1.131 175.458 176.600 -0.018 0.000 2.594 33 K CA 0.758 56.936 56.287 -0.182 0.000 1.990 33 K CB -0.660 31.746 32.500 -0.156 0.000 2.036 33 K HN 0.321 nan 8.250 nan 0.000 0.281 34 V N 3.684 123.592 119.914 -0.011 0.000 2.448 34 V HA 0.713 4.833 4.120 -0.000 0.000 0.295 34 V C 0.423 176.516 176.094 -0.002 0.000 1.025 34 V CA -0.022 62.288 62.300 0.017 0.000 0.859 34 V CB 1.701 33.547 31.823 0.038 0.000 0.988 34 V HN 0.909 nan 8.190 nan 0.000 0.431 35 K N 2.366 122.767 120.400 0.001 0.000 4.085 35 K HA 0.344 4.664 4.320 -0.000 0.000 0.515 35 K C 0.182 176.781 176.600 -0.000 0.000 0.970 35 K CA -0.305 55.980 56.287 -0.004 0.000 0.835 35 K CB 0.486 32.977 32.500 -0.014 0.000 1.590 35 K HN 0.320 nan 8.250 nan 0.000 0.659 36 E N -0.630 119.569 120.200 -0.003 0.000 3.426 36 E HA -0.323 4.027 4.350 -0.000 0.000 0.291 36 E C 0.867 177.469 176.600 0.003 0.000 0.898 36 E CA 1.914 58.313 56.400 -0.000 0.000 0.970 36 E CB -1.547 28.153 29.700 0.000 0.000 1.489 36 E HN 1.202 nan 8.360 nan 0.000 0.461 37 G N 0.039 108.842 108.800 0.004 0.000 2.304 37 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.252 37 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.252 37 G C -0.087 174.819 174.900 0.010 0.000 1.014 37 G CA 0.419 45.523 45.100 0.006 0.000 0.619 37 G HN 0.608 nan 8.290 nan 0.000 0.525 38 N N 0.477 119.183 118.700 0.010 0.000 2.564 38 N HA 0.435 5.175 4.740 -0.000 0.000 0.248 38 N C 1.180 176.701 175.510 0.018 0.000 0.986 38 N CA -0.196 52.862 53.050 0.014 0.000 0.921 38 N CB 1.233 39.727 38.487 0.013 0.000 1.136 38 N HN 0.445 nan 8.380 nan 0.000 0.509 39 R N 0.619 121.133 120.500 0.025 0.000 2.273 39 R HA -0.223 4.117 4.340 -0.000 0.000 0.229 39 R C 0.501 176.823 176.300 0.036 0.000 1.104 39 R CA 2.433 58.554 56.100 0.036 0.000 0.870 39 R CB -1.720 28.608 30.300 0.047 0.000 0.894 39 R HN 0.817 nan 8.270 nan 0.000 0.421 40 T N 0.535 115.113 114.554 0.039 0.000 2.581 40 T HA -0.112 4.238 4.350 -0.000 0.000 0.227 40 T C 0.440 175.157 174.700 0.029 0.000 1.023 40 T CA 0.256 62.379 62.100 0.039 0.000 1.158 40 T CB 0.424 69.310 68.868 0.030 0.000 1.013 40 T HN 0.420 nan 8.240 nan 0.000 0.462 41 R N 2.745 123.264 120.500 0.032 0.000 2.335 41 R HA 0.032 4.372 4.340 -0.000 0.000 0.198 41 R C -1.084 175.229 176.300 0.021 0.000 1.084 41 R CA -0.760 55.351 56.100 0.018 0.000 0.749 41 R CB -0.812 29.490 30.300 0.004 0.000 1.436 41 R HN 0.777 nan 8.270 nan 0.000 0.314 42 I N 0.906 121.496 120.570 0.033 0.000 2.574 42 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 42 I C 0.871 177.002 176.117 0.024 0.000 1.131 42 I CA 0.348 61.674 61.300 0.042 0.000 1.352 42 I CB -0.012 38.014 38.000 0.044 0.000 1.431 42 I HN 0.304 nan 8.210 nan 0.000 0.543 43 Q N 4.155 123.961 119.800 0.009 0.000 2.230 43 Q HA 0.375 4.715 4.340 -0.000 0.000 0.248 43 Q C -1.077 174.946 176.000 0.039 0.000 0.915 43 Q CA -0.654 55.155 55.803 0.010 0.000 0.900 43 Q CB 1.294 30.024 28.738 -0.014 0.000 1.229 43 Q HN 0.678 nan 8.270 nan 0.000 0.439 44 D N 1.448 121.878 120.400 0.050 0.000 2.268 44 D HA 0.399 5.038 4.640 -0.000 0.000 0.249 44 D C -1.604 174.786 176.300 0.150 0.000 1.008 44 D CA -0.049 53.998 54.000 0.078 0.000 0.939 44 D CB 0.913 41.736 40.800 0.039 0.000 1.170 44 D HN 0.393 nan 8.370 nan 0.000 0.468 45 F N 1.227 121.192 119.950 0.025 0.000 2.949 45 F HA 0.204 4.731 4.527 -0.000 0.000 0.376 45 F C -0.663 175.172 175.800 0.058 0.000 1.205 45 F CA -0.713 57.324 58.000 0.062 0.000 1.155 45 F CB 1.010 40.107 39.000 0.161 0.000 1.495 45 F HN 0.175 nan 8.300 nan 0.000 0.551 46 E N 3.869 123.959 120.200 -0.182 0.000 2.289 46 E HA 0.663 5.013 4.350 -0.000 0.000 0.278 46 E C -0.124 176.392 176.600 -0.140 0.000 1.032 46 E CA -0.184 56.163 56.400 -0.089 0.000 0.854 46 E CB 1.139 30.784 29.700 -0.092 0.000 1.046 46 E HN 0.847 nan 8.360 nan 0.000 0.409 47 G N 2.934 111.747 108.800 0.021 0.000 2.368 47 G HA2 0.307 4.267 3.960 -0.000 0.000 0.293 47 G HA3 0.307 4.267 3.960 -0.000 0.000 0.293 47 G C -1.444 173.491 174.900 0.058 0.000 1.467 47 G CA -0.998 44.127 45.100 0.042 0.000 0.804 47 G HN 0.464 nan 8.290 nan 0.000 0.535 48 I N 0.461 121.050 120.570 0.031 0.000 2.529 48 I HA 0.317 4.487 4.170 -0.000 0.000 0.284 48 I C 0.868 177.004 176.117 0.031 0.000 1.082 48 I CA -0.397 60.910 61.300 0.013 0.000 1.406 48 I CB 1.755 39.743 38.000 -0.021 0.000 1.405 48 I HN 0.283 nan 8.210 nan 0.000 0.548 49 V N 7.927 127.865 119.914 0.040 0.000 2.356 49 V HA 0.153 4.273 4.120 -0.000 0.000 0.258 49 V C 0.859 176.979 176.094 0.044 0.000 1.065 49 V CA 0.167 62.522 62.300 0.093 0.000 0.935 49 V CB 0.218 32.135 31.823 0.157 0.000 1.061 49 V HN 0.681 nan 8.190 nan 0.000 0.484 50 I N 5.739 126.298 120.570 -0.019 0.000 2.584 50 I HA 0.255 4.425 4.170 -0.000 0.000 0.255 50 I C 1.266 177.267 176.117 -0.193 0.000 1.145 50 I CA 0.903 62.122 61.300 -0.135 0.000 1.462 50 I CB -0.157 37.737 38.000 -0.178 0.000 1.102 50 I HN 0.665 nan 8.210 nan 0.000 0.433 51 R N 0.674 121.123 120.500 -0.085 0.000 2.522 51 R HA 0.369 4.709 4.340 -0.000 0.000 0.273 51 R C -1.942 174.425 176.300 0.112 0.000 1.133 51 R CA -0.438 55.620 56.100 -0.071 0.000 0.969 51 R CB 1.032 31.200 30.300 -0.220 0.000 1.235 51 R HN 0.013 nan 8.270 nan 0.000 0.433 52 I N 5.314 125.959 120.570 0.126 0.000 2.355 52 I HA 0.410 4.580 4.170 -0.000 0.000 0.288 52 I C 0.280 176.452 176.117 0.092 0.000 0.999 52 I CA -0.785 60.616 61.300 0.168 0.000 1.163 52 I CB 1.493 39.550 38.000 0.095 0.000 1.316 52 I HN 0.321 nan 8.210 nan 0.000 0.454 53 R N 7.714 128.274 120.500 0.100 0.000 2.320 53 R HA 0.492 4.832 4.340 -0.000 0.000 0.319 53 R C -0.900 175.428 176.300 0.045 0.000 0.969 53 R CA -0.638 55.501 56.100 0.065 0.000 0.857 53 R CB 0.930 31.270 30.300 0.068 0.000 1.160 53 R HN 0.653 nan 8.270 nan 0.000 0.491 54 R N 2.319 122.836 120.500 0.027 0.000 2.641 54 R HA 0.125 4.465 4.340 -0.000 0.000 0.269 54 R C 0.107 176.413 176.300 0.010 0.000 1.074 54 R CA 0.004 56.112 56.100 0.014 0.000 1.133 54 R CB 0.416 30.719 30.300 0.005 0.000 1.029 54 R HN 0.752 nan 8.270 nan 0.000 0.488 55 N N -0.358 118.346 118.700 0.008 0.000 2.706 55 N HA 0.049 4.789 4.740 -0.000 0.000 0.219 55 N C 0.281 175.807 175.510 0.027 0.000 1.336 55 N CA 0.729 53.784 53.050 0.008 0.000 1.663 55 N CB 0.265 38.745 38.487 -0.013 0.000 1.373 55 N HN 0.778 nan 8.380 nan 0.000 0.619 56 G N 1.301 110.125 108.800 0.041 0.000 4.230 56 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.340 56 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.340 56 G C 0.299 175.275 174.900 0.125 0.000 1.315 56 G CA 0.745 45.894 45.100 0.081 0.000 1.033 56 G HN 0.459 nan 8.290 nan 0.000 0.741 57 F N 3.183 123.087 119.950 -0.077 0.000 2.362 57 F HA 0.375 4.902 4.527 -0.000 0.000 0.311 57 F C 1.585 177.252 175.800 -0.221 0.000 1.161 57 F CA 0.546 58.416 58.000 -0.217 0.000 1.085 57 F CB 0.560 39.479 39.000 -0.134 0.000 1.311 57 F HN 0.914 nan 8.300 nan 0.000 0.524 58 N N -0.190 117.789 118.700 -1.202 0.000 2.639 58 N HA -0.282 4.458 4.740 -0.000 0.000 0.247 58 N C -0.523 174.800 175.510 -0.312 0.000 1.113 58 N CA 1.134 53.697 53.050 -0.813 0.000 0.740 58 N CB -2.711 35.310 38.487 -0.777 0.000 1.032 58 N HN 0.716 nan 8.380 nan 0.000 0.547 59 T N -2.865 111.581 114.554 -0.179 0.000 2.832 59 T HA 0.518 4.868 4.350 -0.000 0.000 0.296 59 T C 0.561 175.292 174.700 0.050 0.000 0.968 59 T CA -0.031 62.048 62.100 -0.034 0.000 1.107 59 T CB 1.368 70.242 68.868 0.010 0.000 0.916 59 T HN 0.483 nan 8.240 nan 0.000 0.517 60 T N 1.095 115.708 114.554 0.099 0.000 2.919 60 T HA 0.820 5.170 4.350 -0.000 0.000 0.282 60 T C -0.470 174.453 174.700 0.372 0.000 1.020 60 T CA -1.108 61.129 62.100 0.229 0.000 0.994 60 T CB 1.258 70.179 68.868 0.088 0.000 1.180 60 T HN 0.995 nan 8.240 nan 0.000 0.566 61 F N -1.345 118.654 119.950 0.083 0.000 2.641 61 F HA 0.699 5.226 4.527 -0.000 0.000 0.308 61 F C -0.718 175.080 175.800 -0.002 0.000 1.105 61 F CA -1.132 56.924 58.000 0.093 0.000 0.964 61 F CB 1.506 40.654 39.000 0.247 0.000 1.294 61 F HN 0.874 nan 8.300 nan 0.000 0.442 62 T N 0.276 114.754 114.554 -0.128 0.000 2.885 62 T HA 0.809 5.159 4.350 -0.000 0.000 0.285 62 T C -1.131 173.440 174.700 -0.215 0.000 1.019 62 T CA -0.816 61.085 62.100 -0.332 0.000 1.010 62 T CB 1.782 70.528 68.868 -0.204 0.000 1.022 62 T HN 0.711 nan 8.240 nan 0.000 0.466 63 V N 1.949 121.690 119.914 -0.290 0.000 2.604 63 V HA 0.689 4.809 4.120 -0.000 0.000 0.305 63 V C -0.029 176.106 176.094 0.068 0.000 1.043 63 V CA -1.095 61.189 62.300 -0.027 0.000 0.888 63 V CB 1.638 33.546 31.823 0.142 0.000 0.995 63 V HN 1.003 nan 8.190 nan 0.000 0.429 64 R N 3.258 123.805 120.500 0.078 0.000 2.338 64 R HA 0.714 5.054 4.340 -0.000 0.000 0.317 64 R C -0.729 175.609 176.300 0.063 0.000 0.968 64 R CA -0.413 55.726 56.100 0.064 0.000 0.849 64 R CB 1.223 31.520 30.300 -0.006 0.000 1.128 64 R HN 0.740 nan 8.270 nan 0.000 0.448 65 K N 2.224 122.653 120.400 0.049 0.000 2.466 65 K HA 0.492 4.812 4.320 -0.000 0.000 0.260 65 K C -1.687 174.888 176.600 -0.043 0.000 1.011 65 K CA -0.793 55.457 56.287 -0.061 0.000 0.871 65 K CB 2.023 34.352 32.500 -0.286 0.000 1.404 65 K HN 0.282 nan 8.250 nan 0.000 0.450 66 V N 2.184 122.067 119.914 -0.052 0.000 2.260 66 V HA 0.287 4.407 4.120 -0.000 0.000 0.263 66 V C -0.361 175.739 176.094 0.009 0.000 1.036 66 V CA -0.772 61.519 62.300 -0.014 0.000 0.874 66 V CB 0.653 32.473 31.823 -0.006 0.000 1.116 66 V HN 0.741 nan 8.190 nan 0.000 0.454 67 S N 4.319 120.018 115.700 -0.002 0.000 2.519 67 S HA 0.364 4.834 4.470 -0.000 0.000 0.320 67 S C 0.492 175.214 174.600 0.202 0.000 1.179 67 S CA 0.251 58.472 58.200 0.036 0.000 1.173 67 S CB -0.799 62.343 63.200 -0.096 0.000 1.224 67 S HN 0.656 nan 8.310 nan 0.000 0.542 68 Y N 1.517 121.787 120.300 -0.049 0.000 2.877 68 Y HA -0.446 4.104 4.550 -0.000 0.000 0.467 68 Y C 1.968 177.851 175.900 -0.028 0.000 1.186 68 Y CA 0.725 58.804 58.100 -0.035 0.000 2.562 68 Y CB -1.653 36.790 38.460 -0.028 0.000 1.217 68 Y HN 0.592 nan 8.280 nan 0.000 0.628 69 G N 0.212 109.128 108.800 0.193 0.000 2.396 69 G HA2 0.192 4.152 3.960 -0.000 0.000 0.214 69 G HA3 0.192 4.152 3.960 -0.000 0.000 0.214 69 G C 0.363 175.297 174.900 0.056 0.000 1.166 69 G CA 1.117 46.268 45.100 0.085 0.000 0.793 69 G HN 0.302 nan 8.290 nan 0.000 0.533 70 V N -0.028 119.919 119.914 0.056 0.000 3.295 70 V HA 0.702 4.822 4.120 -0.000 0.000 0.308 70 V C 0.861 176.970 176.094 0.024 0.000 1.068 70 V CA -0.331 61.986 62.300 0.030 0.000 1.062 70 V CB 1.141 32.974 31.823 0.018 0.000 1.162 70 V HN 0.270 nan 8.190 nan 0.000 0.456 71 G N -0.543 108.267 108.800 0.016 0.000 2.448 71 G HA2 0.647 4.607 3.960 -0.000 0.000 0.324 71 G HA3 0.647 4.607 3.960 -0.000 0.000 0.324 71 G C -1.373 173.541 174.900 0.022 0.000 1.203 71 G CA -0.465 44.642 45.100 0.013 0.000 0.954 71 G HN 0.584 nan 8.290 nan 0.000 0.480 72 V N 0.790 120.729 119.914 0.041 0.000 2.925 72 V HA 0.537 4.657 4.120 -0.000 0.000 0.311 72 V C -0.617 175.557 176.094 0.134 0.000 1.104 72 V CA -0.914 61.436 62.300 0.083 0.000 0.954 72 V CB 2.235 34.131 31.823 0.122 0.000 1.022 72 V HN 0.822 nan 8.190 nan 0.000 0.427 73 E N 2.653 122.887 120.200 0.057 0.000 2.199 73 E HA 0.556 4.906 4.350 -0.000 0.000 0.265 73 E C -1.078 175.392 176.600 -0.217 0.000 0.882 73 E CA -0.911 55.468 56.400 -0.034 0.000 0.759 73 E CB 2.288 31.956 29.700 -0.055 0.000 1.148 73 E HN 0.323 nan 8.360 nan 0.000 0.412 74 R N 2.852 123.042 120.500 -0.517 0.000 2.514 74 R HA 0.533 4.873 4.340 -0.000 0.000 0.301 74 R C -0.740 174.869 176.300 -1.151 0.000 0.962 74 R CA -0.696 54.815 56.100 -0.983 0.000 0.882 74 R CB 1.059 30.274 30.300 -1.807 0.000 1.143 74 R HN 0.585 nan 8.270 nan 0.000 0.452 75 I N 4.459 124.458 120.570 -0.952 0.000 2.355 75 I HA 0.370 4.540 4.170 -0.000 0.000 0.288 75 I C -0.455 175.230 176.117 -0.719 0.000 0.999 75 I CA -0.499 60.349 61.300 -0.753 0.000 1.163 75 I CB 0.954 38.746 38.000 -0.347 0.000 1.316 75 I HN 0.304 nan 8.210 nan 0.000 0.454 76 F N 6.395 126.076 119.950 -0.448 0.000 2.458 76 F HA 0.387 4.914 4.527 -0.000 0.000 0.336 76 F C -1.714 174.113 175.800 0.046 0.000 1.114 76 F CA -1.982 55.862 58.000 -0.260 0.000 0.987 76 F CB 1.632 40.374 39.000 -0.429 0.000 1.130 76 F HN 0.273 nan 8.300 nan 0.000 0.458 77 P HA -0.061 nan 4.420 nan 0.000 0.230 77 P C 0.979 178.481 177.300 0.335 0.000 1.158 77 P CA 1.079 64.296 63.100 0.195 0.000 0.769 77 P CB 0.389 32.127 31.700 0.064 0.000 0.807 78 L N -4.394 117.162 121.223 0.555 0.000 5.044 78 L HA -0.231 4.109 4.340 -0.000 0.000 0.412 78 L C -1.001 176.204 176.870 0.558 0.000 0.971 78 L CA 0.618 55.785 54.840 0.546 0.000 1.411 78 L CB -1.226 41.097 42.059 0.441 0.000 1.884 78 L HN 0.234 nan 8.230 nan 0.000 0.631 79 H N -1.688 117.472 119.070 0.150 0.000 2.856 79 H HA 0.754 5.310 4.556 -0.000 0.000 0.355 79 H C 0.189 175.563 175.328 0.077 0.000 1.079 79 H CA 0.189 56.327 56.048 0.150 0.000 1.240 79 H CB 1.944 31.890 29.762 0.306 0.000 1.701 79 H HN 0.196 nan 8.280 nan 0.000 0.527 80 S N 1.315 117.087 115.700 0.121 0.000 4.050 80 S HA -0.135 4.335 4.470 -0.000 0.000 0.629 80 S C -2.415 172.112 174.600 -0.122 0.000 1.970 80 S CA -0.237 57.973 58.200 0.017 0.000 3.832 80 S CB -1.641 61.583 63.200 0.039 0.000 0.238 80 S HN 0.637 nan 8.310 nan 0.000 0.714 81 P HA 0.244 nan 4.420 nan 0.000 0.231 81 P C -0.703 176.358 177.300 -0.398 0.000 1.210 81 P CA 1.010 63.811 63.100 -0.498 0.000 1.332 81 P CB -0.505 30.473 31.700 -1.204 0.000 1.594 82 L N 2.533 123.675 121.223 -0.136 0.000 2.977 82 L HA 0.132 4.472 4.340 -0.000 0.000 0.338 82 L C 1.579 178.436 176.870 -0.020 0.000 1.291 82 L CA 0.012 54.816 54.840 -0.060 0.000 0.747 82 L CB -0.602 41.419 42.059 -0.063 0.000 1.160 82 L HN 0.117 nan 8.230 nan 0.000 0.567 83 I N -0.834 119.734 120.570 -0.003 0.000 2.889 83 I HA -0.412 3.758 4.170 -0.000 0.000 0.209 83 I C 1.144 177.262 176.117 0.001 0.000 0.878 83 I CA 2.290 63.592 61.300 0.003 0.000 1.175 83 I CB -0.447 37.564 38.000 0.019 0.000 0.900 83 I HN 0.583 nan 8.210 nan 0.000 0.357 84 Q N 0.802 120.606 119.800 0.008 0.000 2.699 84 Q HA 0.617 4.957 4.340 -0.000 0.000 0.240 84 Q C -0.301 175.706 176.000 0.013 0.000 1.033 84 Q CA -1.081 54.728 55.803 0.009 0.000 0.938 84 Q CB 1.373 30.119 28.738 0.012 0.000 1.312 84 Q HN 0.349 nan 8.270 nan 0.000 0.507 85 K N 0.328 120.741 120.400 0.021 0.000 3.506 85 K HA 0.238 4.558 4.320 -0.000 0.000 0.154 85 K C -0.806 175.812 176.600 0.031 0.000 0.966 85 K CA -0.070 56.236 56.287 0.032 0.000 0.896 85 K CB 0.740 33.275 32.500 0.058 0.000 0.679 85 K HN 0.819 nan 8.250 nan 0.000 0.422 86 I N 2.103 122.686 120.570 0.023 0.000 3.094 86 I HA -0.090 4.080 4.170 -0.000 0.000 0.291 86 I C -0.324 175.798 176.117 0.008 0.000 1.250 86 I CA 0.831 62.143 61.300 0.020 0.000 1.401 86 I CB 0.508 38.517 38.000 0.016 0.000 1.343 86 I HN 0.293 nan 8.210 nan 0.000 0.599 87 D N 6.190 126.594 120.400 0.006 0.000 2.619 87 D HA 0.313 4.953 4.640 -0.000 0.000 0.241 87 D C 0.295 176.593 176.300 -0.003 0.000 1.087 87 D CA -0.568 53.422 54.000 -0.018 0.000 0.851 87 D CB 1.873 42.662 40.800 -0.019 0.000 1.474 87 D HN 0.453 nan 8.370 nan 0.000 0.478 88 I N 0.117 120.682 120.570 -0.008 0.000 4.809 88 I HA 0.014 4.184 4.170 -0.000 0.000 0.209 88 I C 0.526 176.646 176.117 0.005 0.000 0.969 88 I CA -0.176 61.124 61.300 0.000 0.000 1.498 88 I CB -0.008 37.991 38.000 -0.002 0.000 1.359 88 I HN 0.192 nan 8.210 nan 0.000 0.433 89 V N 1.570 121.487 119.914 0.005 0.000 2.394 89 V HA 0.222 4.342 4.120 -0.000 0.000 0.282 89 V C -0.363 175.742 176.094 0.019 0.000 1.031 89 V CA -0.602 61.706 62.300 0.013 0.000 0.881 89 V CB 0.941 32.770 31.823 0.011 0.000 0.982 89 V HN 0.379 nan 8.190 nan 0.000 0.451 90 Q N 4.460 124.277 119.800 0.029 0.000 2.294 90 Q HA 0.603 4.943 4.340 -0.000 0.000 0.257 90 Q C -0.086 175.936 176.000 0.036 0.000 0.955 90 Q CA -0.037 55.790 55.803 0.041 0.000 0.936 90 Q CB 1.259 30.027 28.738 0.050 0.000 1.188 90 Q HN 0.731 nan 8.270 nan 0.000 0.420 91 R N 0.376 120.900 120.500 0.040 0.000 3.352 91 R HA 0.405 4.745 4.340 -0.000 0.000 0.117 91 R C 0.728 177.055 176.300 0.045 0.000 0.626 91 R CA -0.436 55.686 56.100 0.037 0.000 0.413 91 R CB -0.476 29.841 30.300 0.030 0.000 0.924 91 R HN 0.681 nan 8.270 nan 0.000 0.330 92 G N 1.004 109.831 108.800 0.045 0.000 2.587 92 G HA2 -0.480 3.480 3.960 -0.000 0.000 0.246 92 G HA3 -0.480 3.480 3.960 -0.000 0.000 0.246 92 G C 0.750 175.689 174.900 0.065 0.000 1.058 92 G CA 2.426 47.560 45.100 0.057 0.000 0.658 92 G HN 0.715 nan 8.290 nan 0.000 0.538 93 R N -1.072 119.461 120.500 0.056 0.000 4.070 93 R HA -0.193 4.147 4.340 -0.000 0.000 0.439 93 R C 1.212 177.549 176.300 0.062 0.000 0.831 93 R CA 2.340 58.471 56.100 0.052 0.000 1.684 93 R CB -2.159 28.168 30.300 0.046 0.000 2.331 93 R HN 2.471 nan 8.270 nan 0.000 0.477 94 A N 1.370 124.239 122.820 0.081 0.000 1.670 94 A HA -0.236 4.084 4.320 -0.000 0.000 0.227 94 A C 0.884 178.519 177.584 0.085 0.000 1.213 94 A CA 1.206 53.305 52.037 0.103 0.000 0.731 94 A CB -0.413 18.643 19.000 0.093 0.000 1.183 94 A HN 0.485 nan 8.150 nan 0.000 0.254 95 R N 0.673 121.220 120.500 0.079 0.000 2.357 95 R HA -0.074 4.266 4.340 -0.000 0.000 0.202 95 R C 0.987 177.315 176.300 0.047 0.000 1.047 95 R CA 1.544 57.672 56.100 0.047 0.000 1.034 95 R CB -0.502 29.811 30.300 0.021 0.000 0.875 95 R HN 0.966 nan 8.270 nan 0.000 0.473 96 R N -3.527 117.019 120.500 0.077 0.000 2.710 96 R HA 0.586 4.926 4.340 -0.000 0.000 0.270 96 R C 0.210 176.561 176.300 0.085 0.000 1.021 96 R CA -0.153 55.992 56.100 0.076 0.000 0.889 96 R CB 0.710 31.059 30.300 0.081 0.000 1.243 96 R HN -0.207 nan 8.270 nan 0.000 0.464 97 A N 1.736 124.598 122.820 0.070 0.000 1.829 97 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 97 A C 0.206 177.814 177.584 0.041 0.000 1.207 97 A CA 1.277 53.347 52.037 0.056 0.000 0.622 97 A CB -0.484 18.548 19.000 0.054 0.000 0.846 97 A HN 0.549 nan 8.150 nan 0.000 0.447 98 K N 0.035 120.463 120.400 0.047 0.000 2.227 98 K HA 0.490 4.810 4.320 -0.000 0.000 0.280 98 K C -1.137 175.472 176.600 0.015 0.000 1.041 98 K CA -0.076 56.175 56.287 -0.061 0.000 0.905 98 K CB 1.166 33.690 32.500 0.040 0.000 1.068 98 K HN 0.344 nan 8.250 nan 0.000 0.470 99 L N 1.351 122.505 121.223 -0.115 0.000 2.637 99 L HA 0.376 4.716 4.340 -0.000 0.000 0.241 99 L C -0.516 176.254 176.870 -0.166 0.000 1.398 99 L CA -0.363 54.519 54.840 0.070 0.000 0.895 99 L CB -0.437 41.684 42.059 0.104 0.000 1.183 99 L HN 0.507 nan 8.230 nan 0.000 0.497 100 Y N -0.123 120.199 120.300 0.036 0.000 2.571 100 Y HA -0.066 4.484 4.550 -0.000 0.000 0.294 100 Y C 2.105 177.984 175.900 -0.034 0.000 1.141 100 Y CA 0.841 58.929 58.100 -0.021 0.000 1.308 100 Y CB -0.704 37.774 38.460 0.030 0.000 1.002 100 Y HN 0.577 nan 8.280 nan 0.000 0.551 101 F N 0.670 120.724 119.950 0.172 0.000 2.236 101 F HA -0.225 4.302 4.527 -0.000 0.000 0.302 101 F C 1.893 177.736 175.800 0.072 0.000 1.073 101 F CA 0.915 58.977 58.000 0.104 0.000 1.336 101 F CB -1.357 37.690 39.000 0.077 0.000 1.040 101 F HN 0.149 nan 8.300 nan 0.000 0.507 102 I N -0.122 120.074 120.570 -0.623 0.000 2.315 102 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 102 I C 2.416 178.470 176.117 -0.106 0.000 1.117 102 I CA 1.024 62.100 61.300 -0.374 0.000 1.404 102 I CB -0.735 36.989 38.000 -0.459 0.000 1.071 102 I HN 0.054 nan 8.210 nan 0.000 0.419 103 R N 1.705 122.166 120.500 -0.065 0.000 2.134 103 R HA -0.208 4.132 4.340 -0.000 0.000 0.248 103 R C 2.109 178.420 176.300 0.018 0.000 1.143 103 R CA 2.246 58.344 56.100 -0.004 0.000 0.957 103 R CB -0.999 29.321 30.300 0.034 0.000 0.867 103 R HN 0.585 nan 8.270 nan 0.000 0.441 104 N N 0.433 119.161 118.700 0.046 0.000 2.109 104 N HA -0.049 4.691 4.740 -0.000 0.000 0.188 104 N C 0.582 176.124 175.510 0.052 0.000 1.034 104 N CA 1.009 54.091 53.050 0.054 0.000 0.846 104 N CB 0.122 38.656 38.487 0.077 0.000 1.010 104 N HN 0.152 nan 8.380 nan 0.000 0.425 105 L N 1.554 122.820 121.223 0.072 0.000 2.417 105 L HA 0.294 4.634 4.340 -0.000 0.000 0.259 105 L C -0.708 176.194 176.870 0.053 0.000 1.023 105 L CA -0.454 54.426 54.840 0.067 0.000 0.901 105 L CB 1.234 43.347 42.059 0.090 0.000 1.227 105 L HN -0.023 nan 8.230 nan 0.000 0.454 106 S N 1.122 116.835 115.700 0.022 0.000 2.596 106 S HA 0.855 5.325 4.470 -0.000 0.000 0.318 106 S C -0.752 173.852 174.600 0.007 0.000 1.097 106 S CA -0.604 57.597 58.200 0.001 0.000 1.080 106 S CB 2.164 65.351 63.200 -0.022 0.000 0.991 106 S HN 0.675 nan 8.310 nan 0.000 0.471 107 D N 3.038 123.444 120.400 0.010 0.000 5.010 107 D HA -0.017 4.623 4.640 -0.000 0.000 0.373 107 D C 0.822 177.129 176.300 0.013 0.000 1.786 107 D CA -0.742 53.264 54.000 0.009 0.000 1.023 107 D CB -0.223 40.584 40.800 0.012 0.000 1.505 107 D HN 0.498 nan 8.370 nan 0.000 0.663 108 R N 1.107 121.615 120.500 0.013 0.000 2.293 108 R HA -0.059 4.281 4.340 -0.000 0.000 0.219 108 R C 1.501 177.815 176.300 0.024 0.000 1.091 108 R CA 1.831 57.940 56.100 0.015 0.000 1.004 108 R CB -0.047 30.261 30.300 0.012 0.000 0.865 108 R HN 0.367 nan 8.270 nan 0.000 0.469 109 E N 0.300 120.519 120.200 0.032 0.000 2.060 109 E HA -0.082 4.268 4.350 -0.000 0.000 0.189 109 E C 1.951 178.588 176.600 0.062 0.000 0.974 109 E CA 1.125 57.555 56.400 0.050 0.000 0.808 109 E CB -0.019 29.718 29.700 0.060 0.000 0.768 109 E HN 0.340 nan 8.360 nan 0.000 0.453 110 I N 1.352 121.951 120.570 0.049 0.000 2.208 110 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 110 I C 2.346 178.487 176.117 0.040 0.000 1.097 110 I CA 1.227 62.552 61.300 0.041 0.000 1.363 110 I CB -0.359 37.640 38.000 -0.002 0.000 1.051 110 I HN 0.105 nan 8.210 nan 0.000 0.413 111 R N 0.440 120.957 120.500 0.028 0.000 2.159 111 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 111 R C 2.288 178.608 176.300 0.034 0.000 1.131 111 R CA 1.033 57.148 56.100 0.025 0.000 0.982 111 R CB -0.320 29.989 30.300 0.016 0.000 0.868 111 R HN 0.462 nan 8.270 nan 0.000 0.453 112 R N 0.243 120.768 120.500 0.042 0.000 2.100 112 R HA -0.013 4.327 4.340 -0.000 0.000 0.220 112 R C 1.786 178.122 176.300 0.060 0.000 1.091 112 R CA 0.772 56.899 56.100 0.045 0.000 0.986 112 R CB 0.040 30.365 30.300 0.042 0.000 0.888 112 R HN -0.111 nan 8.270 nan 0.000 0.444 113 K N 0.222 120.675 120.400 0.089 0.000 2.418 113 K HA 0.156 4.476 4.320 -0.000 0.000 0.195 113 K C 0.188 176.861 176.600 0.122 0.000 1.035 113 K CA 0.581 56.946 56.287 0.128 0.000 1.003 113 K CB 0.565 33.209 32.500 0.240 0.000 0.793 113 K HN 0.036 nan 8.250 nan 0.000 0.494 114 L N 1.312 122.585 121.223 0.083 0.000 2.732 114 L HA 0.287 4.627 4.340 -0.000 0.000 0.246 114 L C 0.644 177.542 176.870 0.045 0.000 1.407 114 L CA -0.515 54.364 54.840 0.065 0.000 0.861 114 L CB 0.530 42.617 42.059 0.047 0.000 1.161 114 L HN -0.006 nan 8.230 nan 0.000 0.510 115 R N 1.934 122.461 120.500 0.044 0.000 2.433 115 R HA 0.065 4.405 4.340 -0.000 0.000 0.183 115 R C 0.594 176.911 176.300 0.029 0.000 0.879 115 R CA 1.220 57.339 56.100 0.033 0.000 0.951 115 R CB -0.142 30.177 30.300 0.030 0.000 0.654 115 R HN 0.459 nan 8.270 nan 0.000 0.504 116 A N 1.211 124.049 122.820 0.029 0.000 2.483 116 A HA 0.105 4.425 4.320 -0.000 0.000 0.298 116 A C -1.470 176.130 177.584 0.027 0.000 1.052 116 A CA -0.741 51.312 52.037 0.027 0.000 0.978 116 A CB 0.743 19.756 19.000 0.022 0.000 1.506 116 A HN 0.315 nan 8.150 nan 0.000 0.388 117 D N 2.497 122.915 120.400 0.031 0.000 2.389 117 D HA 0.053 4.693 4.640 -0.000 0.000 0.278 117 D C 1.514 177.829 176.300 0.026 0.000 1.398 117 D CA 0.340 54.358 54.000 0.030 0.000 1.090 117 D CB 0.250 41.071 40.800 0.035 0.000 1.108 117 D HN 0.528 nan 8.370 nan 0.000 0.532 118 R N 2.952 123.465 120.500 0.022 0.000 2.082 118 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 118 R C 2.031 178.341 176.300 0.018 0.000 1.136 118 R CA 1.175 57.286 56.100 0.018 0.000 0.935 118 R CB -0.290 30.019 30.300 0.016 0.000 0.842 118 R HN 0.411 nan 8.270 nan 0.000 0.430 119 K N 1.055 121.465 120.400 0.018 0.000 2.066 119 K HA -0.260 4.060 4.320 -0.000 0.000 0.221 119 K C 2.082 178.693 176.600 0.018 0.000 1.056 119 K CA 1.989 58.286 56.287 0.016 0.000 0.950 119 K CB -0.130 32.380 32.500 0.016 0.000 0.726 119 K HN 0.169 nan 8.250 nan 0.000 0.456 120 R N -0.226 120.287 120.500 0.022 0.000 2.189 120 R HA -0.026 4.314 4.340 -0.000 0.000 0.218 120 R C 2.309 178.624 176.300 0.025 0.000 1.074 120 R CA 0.652 56.767 56.100 0.025 0.000 0.991 120 R CB -0.060 30.260 30.300 0.033 0.000 0.883 120 R HN 0.297 nan 8.270 nan 0.000 0.457 121 I N 1.313 121.897 120.570 0.023 0.000 2.277 121 I HA -0.188 3.982 4.170 -0.000 0.000 0.243 121 I C 1.388 177.515 176.117 0.017 0.000 1.094 121 I CA 1.484 62.797 61.300 0.021 0.000 1.393 121 I CB -0.758 37.254 38.000 0.020 0.000 1.078 121 I HN 0.099 nan 8.210 nan 0.000 0.417 122 D N 0.534 120.944 120.400 0.015 0.000 2.348 122 D HA -0.162 4.478 4.640 -0.000 0.000 0.216 122 D C 1.792 178.099 176.300 0.012 0.000 0.970 122 D CA 0.471 54.479 54.000 0.012 0.000 0.889 122 D CB -0.000 40.807 40.800 0.011 0.000 0.912 122 D HN 0.619 nan 8.370 nan 0.000 0.524 123 Q N 0.083 119.891 119.800 0.013 0.000 2.280 123 Q HA 0.051 4.391 4.340 -0.000 0.000 0.201 123 Q C 0.116 176.124 176.000 0.013 0.000 0.890 123 Q CA 0.332 56.142 55.803 0.012 0.000 0.947 123 Q CB 0.484 29.229 28.738 0.012 0.000 1.081 123 Q HN -0.085 nan 8.270 nan 0.000 0.502 124 D N 0.293 120.701 120.400 0.014 0.000 2.463 124 D HA 0.067 4.707 4.640 -0.000 0.000 0.237 124 D C 1.541 177.848 176.300 0.012 0.000 1.013 124 D CA 0.160 54.169 54.000 0.015 0.000 0.910 124 D CB 0.366 41.177 40.800 0.019 0.000 1.080 124 D HN 0.048 nan 8.370 nan 0.000 0.498 125 R N 0.715 121.222 120.500 0.011 0.000 2.236 125 R HA 0.224 4.564 4.340 -0.000 0.000 0.208 125 R C 1.536 177.841 176.300 0.008 0.000 1.036 125 R CA 0.516 56.621 56.100 0.009 0.000 1.001 125 R CB -0.256 30.050 30.300 0.009 0.000 0.896 125 R HN 0.114 nan 8.270 nan 0.000 0.464 126 A N 0.590 123.415 122.820 0.008 0.000 2.132 126 A HA 0.249 4.569 4.320 -0.000 0.000 0.213 126 A C 1.471 179.059 177.584 0.006 0.000 1.154 126 A CA 0.669 52.710 52.037 0.007 0.000 0.753 126 A CB 0.199 19.203 19.000 0.007 0.000 0.826 126 A HN 0.168 nan 8.150 nan 0.000 0.469 127 A N 1.032 123.856 122.820 0.007 0.000 3.105 127 A HA 0.445 4.765 4.320 -0.000 0.000 0.272 127 A C 0.369 177.957 177.584 0.006 0.000 1.466 127 A CA 0.130 52.171 52.037 0.007 0.000 1.101 127 A CB -0.659 18.346 19.000 0.008 0.000 1.065 127 A HN 0.402 nan 8.150 nan 0.000 0.643 128 E N -0.754 119.450 120.200 0.005 0.000 2.496 128 E HA 0.159 4.509 4.350 -0.000 0.000 0.200 128 E C 0.561 177.163 176.600 0.004 0.000 1.016 128 E CA -0.564 55.839 56.400 0.005 0.000 0.962 128 E CB -0.251 29.452 29.700 0.005 0.000 1.071 128 E HN 0.219 nan 8.360 nan 0.000 0.457 129 R N 1.762 122.263 120.500 0.003 0.000 3.416 129 R HA 0.121 4.461 4.340 -0.000 0.000 0.188 129 R C 0.402 176.703 176.300 0.001 0.000 1.727 129 R CA 0.400 56.502 56.100 0.002 0.000 1.165 129 R CB -1.146 29.154 30.300 0.001 0.000 1.277 129 R HN 0.286 nan 8.270 nan 0.000 0.679 130 A N 2.475 125.296 122.820 0.002 0.000 2.303 130 A HA 0.348 4.668 4.320 -0.000 0.000 0.217 130 A C 0.930 178.514 177.584 0.001 0.000 1.205 130 A CA 0.267 52.305 52.037 0.001 0.000 0.875 130 A CB -0.000 19.001 19.000 0.002 0.000 0.910 130 A HN 0.669 nan 8.150 nan 0.000 0.501 131 A N 1.562 124.382 122.820 0.001 0.000 2.453 131 A HA -0.027 4.293 4.320 -0.000 0.000 0.293 131 A C 0.308 177.892 177.584 0.000 0.000 1.022 131 A CA 0.480 52.518 52.037 0.001 0.000 1.078 131 A CB -0.884 18.117 19.000 0.001 0.000 0.846 131 A HN 0.486 nan 8.150 nan 0.000 0.473 132 K N 2.571 122.971 120.400 0.000 0.000 2.034 132 K HA 0.019 4.339 4.320 -0.000 0.000 0.225 132 K C 0.459 177.059 176.600 -0.000 0.000 1.190 132 K CA 0.096 56.383 56.287 -0.000 0.000 1.152 132 K CB 0.216 32.716 32.500 -0.000 0.000 1.300 132 K HN 0.641 nan 8.250 nan 0.000 0.268 133 E N 2.180 122.379 120.200 -0.001 0.000 2.352 133 E HA -0.064 4.286 4.350 -0.000 0.000 0.197 133 E C -0.421 176.179 176.600 -0.001 0.000 1.224 133 E CA 0.159 56.559 56.400 -0.001 0.000 1.118 133 E CB -0.344 29.355 29.700 -0.001 0.000 1.198 133 E HN 0.314 nan 8.360 nan 0.000 0.454 134 E N -0.957 119.243 120.200 -0.001 0.000 2.248 134 E HA 0.569 4.919 4.350 -0.000 0.000 0.272 134 E C 0.598 177.198 176.600 -0.001 0.000 1.008 134 E CA 0.451 56.850 56.400 -0.001 0.000 0.856 134 E CB 0.939 30.639 29.700 -0.001 0.000 1.120 134 E HN 0.064 nan 8.360 nan 0.000 0.397 135 A N 2.132 124.951 122.820 -0.001 0.000 2.617 135 A HA -0.395 3.925 4.320 -0.000 0.000 0.236 135 A C 1.519 179.103 177.584 -0.001 0.000 0.551 135 A CA 2.267 54.303 52.037 -0.001 0.000 1.144 135 A CB -1.904 17.096 19.000 -0.001 0.000 1.384 135 A HN 0.606 nan 8.150 nan 0.000 0.694 136 Q N 0.033 119.832 119.800 -0.001 0.000 1.506 136 Q HA 0.200 4.540 4.340 -0.000 0.000 0.553 136 Q C 0.524 176.524 176.000 -0.001 0.000 0.912 136 Q CA 1.418 57.221 55.803 -0.001 0.000 0.898 136 Q CB -0.125 28.613 28.738 -0.001 0.000 1.064 136 Q HN 0.436 nan 8.270 nan 0.000 0.369 137 K N 0.911 121.310 120.400 -0.001 0.000 3.000 137 K HA 0.459 4.779 4.320 -0.000 0.000 0.265 137 K C -0.941 175.658 176.600 -0.001 0.000 1.260 137 K CA 0.443 56.730 56.287 -0.001 0.000 1.209 137 K CB -0.703 31.796 32.500 -0.001 0.000 1.484 137 K HN 0.396 nan 8.250 nan 0.000 0.283 138 A N 0.000 122.819 122.820 -0.001 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