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 3klr_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVRKFTEKHE WVTTENGVGT VGISNFAQEA LGDVVYCSLP EVGTKLNKQE DATA SEQUENCE EFGALESVKA ASELYSPLSG EVTEINKALA ENPGLVNKSC YEDGWLIKMT DATA SEQUENCE FSNPSELDEL MSEEAYEKYI KSIEE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.593 174.600 -0.011 0.000 1.055 1 S CA 0.000 58.200 58.200 0.001 0.000 1.107 1 S CB 0.000 63.205 63.200 0.009 0.000 0.593 2 V N -1.427 118.478 119.914 -0.016 0.000 3.141 2 V HA 0.796 4.851 4.120 -0.108 0.000 0.312 2 V C -0.126 175.945 176.094 -0.038 0.000 1.157 2 V CA -1.318 60.967 62.300 -0.025 0.000 1.041 2 V CB 1.682 33.501 31.823 -0.006 0.000 1.071 2 V HN 1.267 nan 8.190 nan 0.000 0.441 3 R N 1.213 121.673 120.500 -0.066 0.000 2.490 3 R HA 0.508 4.783 4.340 -0.108 0.000 0.280 3 R C -0.487 175.762 176.300 -0.085 0.000 1.077 3 R CA -0.326 55.694 56.100 -0.132 0.000 1.065 3 R CB 0.742 30.879 30.300 -0.271 0.000 1.003 3 R HN 0.886 nan 8.270 nan 0.000 0.470 4 K N 2.867 123.175 120.400 -0.154 0.000 2.340 4 K HA 0.436 4.691 4.320 -0.108 0.000 0.244 4 K C -1.171 175.268 176.600 -0.269 0.000 0.973 4 K CA -0.643 55.609 56.287 -0.058 0.000 0.828 4 K CB 1.615 34.103 32.500 -0.020 0.000 1.226 4 K HN 0.314 nan 8.250 nan 0.000 0.437 5 F N -0.246 119.690 119.950 -0.023 0.000 2.611 5 F HA 0.401 4.866 4.527 -0.103 0.000 0.324 5 F C 0.574 176.337 175.800 -0.063 0.000 1.061 5 F CA -0.704 57.240 58.000 -0.093 0.000 0.954 5 F CB 2.240 41.012 39.000 -0.379 0.000 1.301 5 F HN 0.528 nan 8.300 nan 0.000 0.482 6 T N -3.082 111.551 114.554 0.132 0.000 2.940 6 T HA 0.350 4.635 4.350 -0.108 0.000 0.288 6 T C 0.511 175.226 174.700 0.024 0.000 1.045 6 T CA -0.689 61.444 62.100 0.055 0.000 1.018 6 T CB 1.622 70.517 68.868 0.044 0.000 1.151 6 T HN 0.686 nan 8.240 nan 0.000 0.529 7 E N 0.138 120.285 120.200 -0.088 0.000 2.209 7 E HA -0.101 4.184 4.350 -0.108 0.000 0.196 7 E C 1.220 177.748 176.600 -0.121 0.000 0.993 7 E CA 0.790 57.083 56.400 -0.178 0.000 0.819 7 E CB 0.038 29.655 29.700 -0.137 0.000 0.745 7 E HN 0.426 nan 8.360 nan 0.000 0.477 8 K N 0.232 120.610 120.400 -0.036 0.000 2.446 8 K HA 0.054 4.309 4.320 -0.108 0.000 0.203 8 K C -0.493 176.237 176.600 0.217 0.000 1.027 8 K CA 0.005 56.336 56.287 0.074 0.000 1.166 8 K CB 0.280 32.869 32.500 0.148 0.000 0.869 8 K HN 0.241 nan 8.250 nan 0.000 0.504 9 H N -0.336 118.957 119.070 0.372 0.000 2.941 9 H HA -0.134 4.357 4.556 -0.108 0.000 0.279 9 H C -0.465 175.049 175.328 0.311 0.000 1.247 9 H CA 0.643 56.959 56.048 0.445 0.000 1.129 9 H CB -1.804 28.263 29.762 0.508 0.000 1.313 9 H HN 0.412 nan 8.280 nan 0.000 0.384 10 E N 0.393 120.749 120.200 0.260 0.000 2.239 10 E HA 0.473 4.758 4.350 -0.108 0.000 0.261 10 E C 0.717 177.358 176.600 0.068 0.000 1.016 10 E CA -0.799 55.666 56.400 0.109 0.000 0.882 10 E CB 1.722 31.442 29.700 0.035 0.000 1.190 10 E HN 0.362 nan 8.360 nan 0.000 0.415 11 W N -0.287 120.954 121.300 -0.097 0.000 2.962 11 W HA 0.687 5.282 4.660 -0.108 0.000 0.341 11 W C -1.678 174.718 176.519 -0.204 0.000 1.155 11 W CA -1.007 56.116 57.345 -0.371 0.000 1.165 11 W CB 0.425 29.518 29.460 -0.612 0.000 1.435 11 W HN 0.154 nan 8.180 nan 0.000 0.546 12 V N 2.141 122.123 119.914 0.113 0.000 2.577 12 V HA 0.451 4.506 4.120 -0.108 0.000 0.303 12 V C 0.021 176.234 176.094 0.198 0.000 1.042 12 V CA -0.527 61.823 62.300 0.084 0.000 0.872 12 V CB 1.823 33.598 31.823 -0.080 0.000 0.998 12 V HN 0.628 nan 8.190 nan 0.000 0.423 13 T N 0.327 115.041 114.554 0.266 0.000 2.885 13 T HA 0.842 5.127 4.350 -0.108 0.000 0.285 13 T C -0.240 174.499 174.700 0.065 0.000 1.019 13 T CA -0.579 61.592 62.100 0.118 0.000 1.010 13 T CB 1.930 70.864 68.868 0.110 0.000 1.022 13 T HN 0.843 nan 8.240 nan 0.000 0.466 14 T N -0.577 114.001 114.554 0.040 0.000 2.893 14 T HA 0.792 5.077 4.350 -0.108 0.000 0.291 14 T C -1.179 173.580 174.700 0.099 0.000 1.028 14 T CA -0.908 61.253 62.100 0.102 0.000 0.995 14 T CB 1.821 70.742 68.868 0.089 0.000 1.051 14 T HN 1.026 nan 8.240 nan 0.000 0.470 15 E N 0.932 121.204 120.200 0.120 0.000 2.354 15 E HA 0.412 4.697 4.350 -0.108 0.000 0.283 15 E C -0.778 175.846 176.600 0.040 0.000 0.938 15 E CA -1.321 55.118 56.400 0.064 0.000 0.777 15 E CB 0.686 30.398 29.700 0.018 0.000 1.222 15 E HN 0.770 nan 8.360 nan 0.000 0.423 16 N N 1.461 120.169 118.700 0.013 0.000 2.721 16 N HA -0.258 4.417 4.740 -0.108 0.000 0.249 16 N C 0.688 176.123 175.510 -0.125 0.000 1.072 16 N CA 0.664 53.688 53.050 -0.044 0.000 0.710 16 N CB -1.006 37.453 38.487 -0.046 0.000 0.993 16 N HN 1.128 nan 8.380 nan 0.000 0.547 17 G N -2.101 106.578 108.800 -0.200 0.000 2.143 17 G HA2 -0.286 3.610 3.960 -0.108 0.000 0.248 17 G HA3 -0.286 3.610 3.960 -0.108 0.000 0.248 17 G C -0.047 174.470 174.900 -0.638 0.000 0.991 17 G CA 0.327 45.007 45.100 -0.701 0.000 0.689 17 G HN 0.450 nan 8.290 nan 0.000 0.522 18 V N 0.072 119.924 119.914 -0.104 0.000 2.487 18 V HA 0.808 4.863 4.120 -0.108 0.000 0.298 18 V C 0.740 176.995 176.094 0.268 0.000 1.028 18 V CA -0.197 62.134 62.300 0.051 0.000 0.860 18 V CB 1.829 33.637 31.823 -0.024 0.000 0.991 18 V HN 0.791 nan 8.190 nan 0.000 0.427 19 G N 2.056 111.028 108.800 0.286 0.000 2.356 19 G HA2 0.588 4.484 3.960 -0.108 0.000 0.322 19 G HA3 0.588 4.484 3.960 -0.108 0.000 0.322 19 G C -0.425 174.483 174.900 0.013 0.000 1.125 19 G CA -0.333 44.846 45.100 0.132 0.000 0.885 19 G HN 0.573 nan 8.290 nan 0.000 0.467 20 T N 1.142 115.698 114.554 0.004 0.000 2.794 20 T HA 0.517 4.802 4.350 -0.108 0.000 0.280 20 T C -0.160 174.460 174.700 -0.134 0.000 0.987 20 T CA -0.262 61.820 62.100 -0.031 0.000 0.993 20 T CB 1.628 70.504 68.868 0.013 0.000 0.939 20 T HN 0.305 nan 8.240 nan 0.000 0.449 21 V N 2.364 122.101 119.914 -0.295 0.000 2.604 21 V HA 0.935 4.990 4.120 -0.108 0.000 0.305 21 V C 0.525 176.105 176.094 -0.857 0.000 1.043 21 V CA -0.467 61.477 62.300 -0.593 0.000 0.888 21 V CB 1.833 33.458 31.823 -0.330 0.000 0.995 21 V HN 1.078 nan 8.190 nan 0.000 0.429 22 G N 2.996 110.822 108.800 -1.623 0.000 2.782 22 G HA2 0.770 4.665 3.960 -0.108 0.000 0.304 22 G HA3 0.770 4.665 3.960 -0.108 0.000 0.304 22 G C -1.244 173.169 174.900 -0.812 0.000 1.315 22 G CA -0.645 43.807 45.100 -1.079 0.000 0.791 22 G HN 0.936 nan 8.290 nan 0.000 0.519 23 I N -0.986 119.469 120.570 -0.191 0.000 2.607 23 I HA 0.762 4.867 4.170 -0.108 0.000 0.305 23 I C 0.512 176.833 176.117 0.340 0.000 0.995 23 I CA -0.778 60.568 61.300 0.077 0.000 1.148 23 I CB 2.212 40.266 38.000 0.090 0.000 1.323 23 I HN 0.591 nan 8.210 nan 0.000 0.461 24 S N 2.676 118.643 115.700 0.446 0.000 2.634 24 S HA 0.144 4.549 4.470 -0.108 0.000 0.261 24 S C 0.739 175.472 174.600 0.222 0.000 1.271 24 S CA 0.143 58.626 58.200 0.471 0.000 0.985 24 S CB 1.013 64.658 63.200 0.743 0.000 0.968 24 S HN 0.895 nan 8.310 nan 0.000 0.568 25 N N 0.238 119.073 118.700 0.225 0.000 2.120 25 N HA -0.149 4.526 4.740 -0.108 0.000 0.188 25 N C 1.375 177.021 175.510 0.227 0.000 1.024 25 N CA 1.762 54.921 53.050 0.182 0.000 0.852 25 N CB -0.556 38.102 38.487 0.285 0.000 1.003 25 N HN 0.686 nan 8.380 nan 0.000 0.424 26 F N 0.688 120.751 119.950 0.189 0.000 2.126 26 F HA -0.125 4.337 4.527 -0.109 0.000 0.299 26 F C 2.148 177.942 175.800 -0.010 0.000 1.096 26 F CA 1.597 59.631 58.000 0.058 0.000 1.255 26 F CB -0.465 38.558 39.000 0.039 0.000 0.997 26 F HN 0.148 nan 8.300 nan 0.000 0.479 27 A N 0.365 123.379 122.820 0.323 0.000 1.898 27 A HA -0.240 4.015 4.320 -0.108 0.000 0.216 27 A C 1.998 179.615 177.584 0.055 0.000 1.181 27 A CA 1.695 53.852 52.037 0.199 0.000 0.620 27 A CB -0.968 18.215 19.000 0.305 0.000 0.819 27 A HN 0.629 nan 8.150 nan 0.000 0.442 28 Q N 0.096 119.928 119.800 0.054 0.000 2.119 28 Q HA -0.132 4.143 4.340 -0.108 0.000 0.201 28 Q C 1.506 177.483 176.000 -0.038 0.000 0.972 28 Q CA 1.790 57.597 55.803 0.007 0.000 0.847 28 Q CB -0.500 28.242 28.738 0.008 0.000 0.903 28 Q HN 0.632 nan 8.270 nan 0.000 0.433 29 E N 1.040 121.198 120.200 -0.071 0.000 2.085 29 E HA -0.176 4.109 4.350 -0.108 0.000 0.194 29 E C 2.069 178.569 176.600 -0.166 0.000 0.994 29 E CA 1.434 57.761 56.400 -0.122 0.000 0.801 29 E CB -0.406 29.201 29.700 -0.156 0.000 0.743 29 E HN 0.564 nan 8.360 nan 0.000 0.453 30 A N 1.176 123.855 122.820 -0.235 0.000 1.933 30 A HA -0.118 4.137 4.320 -0.108 0.000 0.218 30 A C 2.334 179.857 177.584 -0.101 0.000 1.175 30 A CA 0.961 52.870 52.037 -0.214 0.000 0.628 30 A CB -0.581 18.270 19.000 -0.248 0.000 0.814 30 A HN 0.141 nan 8.150 nan 0.000 0.444 31 L N -1.445 119.741 121.223 -0.062 0.000 2.109 31 L HA 0.158 4.433 4.340 -0.108 0.000 0.207 31 L C 1.665 178.514 176.870 -0.034 0.000 1.086 31 L CA 0.695 55.516 54.840 -0.031 0.000 0.760 31 L CB -0.765 41.286 42.059 -0.014 0.000 0.910 31 L HN 0.677 nan 8.230 nan 0.000 0.437 32 G N -0.044 108.731 108.800 -0.041 0.000 2.698 32 G HA2 -0.321 3.574 3.960 -0.108 0.000 0.233 32 G HA3 -0.321 3.574 3.960 -0.108 0.000 0.233 32 G C -0.500 174.388 174.900 -0.020 0.000 1.352 32 G CA -0.157 44.924 45.100 -0.032 0.000 0.879 32 G HN 0.259 nan 8.290 nan 0.000 0.567 33 D N -0.254 120.137 120.400 -0.015 0.000 2.434 33 D HA 0.333 4.908 4.640 -0.108 0.000 0.252 33 D C 0.902 177.198 176.300 -0.006 0.000 1.185 33 D CA 0.127 54.121 54.000 -0.010 0.000 0.886 33 D CB 0.848 41.644 40.800 -0.007 0.000 1.148 33 D HN 0.549 nan 8.370 nan 0.000 0.483 34 V N 5.210 125.119 119.914 -0.009 0.000 2.488 34 V HA 0.046 4.101 4.120 -0.108 0.000 0.277 34 V C 1.538 177.634 176.094 0.005 0.000 1.046 34 V CA -0.165 62.131 62.300 -0.006 0.000 0.986 34 V CB 1.219 33.028 31.823 -0.024 0.000 0.989 34 V HN 0.569 nan 8.190 nan 0.000 0.475 35 V N 2.625 122.558 119.914 0.031 0.000 3.565 35 V HA 0.396 4.451 4.120 -0.108 0.000 0.260 35 V C 0.055 176.231 176.094 0.138 0.000 1.231 35 V CA 0.434 62.770 62.300 0.060 0.000 1.100 35 V CB -0.407 31.448 31.823 0.053 0.000 0.807 35 V HN 0.696 nan 8.190 nan 0.000 0.454 36 Y N -0.619 119.658 120.300 -0.038 0.000 2.521 36 Y HA 0.624 5.110 4.550 -0.107 0.000 0.328 36 Y C -1.314 174.555 175.900 -0.052 0.000 1.151 36 Y CA -1.313 56.761 58.100 -0.042 0.000 1.054 36 Y CB 1.555 39.992 38.460 -0.038 0.000 1.338 36 Y HN 0.053 nan 8.280 nan 0.000 0.453 37 C N 3.548 122.428 119.300 -0.700 0.000 2.322 37 C HA 0.614 5.010 4.460 -0.108 0.000 0.324 37 C C -0.123 174.489 174.990 -0.630 0.000 1.249 37 C CA -0.826 57.909 59.018 -0.472 0.000 1.453 37 C CB 0.633 28.169 27.740 -0.341 0.000 2.145 37 C HN 0.743 nan 8.230 nan 0.000 0.466 38 S N 4.288 119.838 115.700 -0.249 0.000 2.410 38 S HA 0.743 5.148 4.470 -0.108 0.000 0.304 38 S C -0.643 173.915 174.600 -0.070 0.000 1.095 38 S CA -0.297 57.861 58.200 -0.070 0.000 1.089 38 S CB -0.186 63.077 63.200 0.105 0.000 0.968 38 S HN 0.623 nan 8.310 nan 0.000 0.480 39 L N 5.895 127.087 121.223 -0.052 0.000 2.333 39 L HA 0.668 4.943 4.340 -0.108 0.000 0.263 39 L C -1.940 174.958 176.870 0.047 0.000 1.014 39 L CA -2.297 52.555 54.840 0.019 0.000 0.820 39 L CB 2.198 44.244 42.059 -0.021 0.000 1.352 39 L HN 0.479 nan 8.230 nan 0.000 0.421 40 P HA 0.118 nan 4.420 nan 0.000 0.276 40 P C -1.038 176.285 177.300 0.038 0.000 1.252 40 P CA -0.502 62.641 63.100 0.073 0.000 0.802 40 P CB 0.879 32.639 31.700 0.101 0.000 1.035 41 E N 0.276 120.494 120.200 0.030 0.000 2.383 41 E HA 0.158 4.443 4.350 -0.108 0.000 0.264 41 E C -0.426 176.184 176.600 0.016 0.000 1.050 41 E CA -0.652 55.760 56.400 0.020 0.000 0.896 41 E CB 0.685 30.396 29.700 0.018 0.000 0.982 41 E HN 0.100 nan 8.360 nan 0.000 0.424 42 V N 3.888 123.811 119.914 0.015 0.000 2.694 42 V HA 0.135 4.190 4.120 -0.108 0.000 0.306 42 V C 1.431 177.529 176.094 0.007 0.000 1.054 42 V CA 1.701 64.008 62.300 0.012 0.000 1.161 42 V CB 0.530 32.364 31.823 0.017 0.000 0.916 42 V HN 1.077 nan 8.190 nan 0.000 0.490 43 G N 3.484 112.284 108.800 0.001 0.000 2.195 43 G HA2 -0.234 3.661 3.960 -0.108 0.000 0.246 43 G HA3 -0.234 3.661 3.960 -0.108 0.000 0.246 43 G C 0.328 175.228 174.900 0.000 0.000 0.984 43 G CA 0.063 45.163 45.100 -0.001 0.000 0.633 43 G HN 0.774 nan 8.290 nan 0.000 0.525 44 T N 2.269 116.824 114.554 0.002 0.000 2.888 44 T HA 0.383 4.668 4.350 -0.108 0.000 0.301 44 T C 0.623 175.323 174.700 0.001 0.000 1.001 44 T CA 0.413 62.517 62.100 0.007 0.000 1.147 44 T CB 0.865 69.742 68.868 0.016 0.000 0.931 44 T HN 0.362 nan 8.240 nan 0.000 0.541 45 K N 3.160 123.564 120.400 0.008 0.000 2.249 45 K HA 0.471 4.726 4.320 -0.108 0.000 0.280 45 K C -0.457 176.153 176.600 0.017 0.000 1.033 45 K CA -0.316 55.976 56.287 0.008 0.000 0.946 45 K CB 0.671 33.177 32.500 0.011 0.000 1.005 45 K HN 0.442 nan 8.250 nan 0.000 0.469 46 L N 2.741 123.972 121.223 0.014 0.000 2.381 46 L HA 0.378 4.653 4.340 -0.108 0.000 0.268 46 L C -0.342 176.549 176.870 0.035 0.000 0.997 46 L CA -1.170 53.687 54.840 0.029 0.000 0.818 46 L CB 1.812 43.876 42.059 0.008 0.000 1.310 46 L HN 0.581 nan 8.230 nan 0.000 0.416 47 N N 1.549 120.279 118.700 0.050 0.000 2.492 47 N HA 0.212 4.887 4.740 -0.108 0.000 0.289 47 N C -0.523 175.025 175.510 0.063 0.000 1.133 47 N CA -0.656 52.424 53.050 0.050 0.000 0.961 47 N CB 1.777 40.293 38.487 0.048 0.000 1.186 47 N HN 0.470 nan 8.380 nan 0.000 0.493 48 K N 0.883 121.313 120.400 0.050 0.000 2.524 48 K HA -0.127 4.128 4.320 -0.108 0.000 0.279 48 K C 0.160 176.804 176.600 0.074 0.000 0.993 48 K CA 0.786 57.105 56.287 0.053 0.000 1.030 48 K CB 0.219 32.736 32.500 0.028 0.000 0.891 48 K HN 0.557 nan 8.250 nan 0.000 0.488 49 Q N -0.615 119.251 119.800 0.108 0.000 2.311 49 Q HA -0.269 4.006 4.340 -0.108 0.000 0.178 49 Q C -0.548 175.595 176.000 0.239 0.000 0.596 49 Q CA 1.491 57.377 55.803 0.140 0.000 1.377 49 Q CB -1.167 27.597 28.738 0.043 0.000 1.372 49 Q HN 0.831 nan 8.270 nan 0.000 0.896 50 E N 1.958 122.280 120.200 0.203 0.000 2.384 50 E HA 0.051 4.336 4.350 -0.108 0.000 0.266 50 E C -0.469 176.273 176.600 0.238 0.000 1.012 50 E CA 0.037 56.558 56.400 0.201 0.000 0.901 50 E CB 0.579 30.360 29.700 0.135 0.000 0.967 50 E HN 0.069 nan 8.360 nan 0.000 0.435 51 E N 3.113 123.401 120.200 0.147 0.000 2.452 51 E HA -0.053 4.232 4.350 -0.108 0.000 0.261 51 E C 0.096 176.713 176.600 0.029 0.000 0.987 51 E CA 0.309 56.652 56.400 -0.097 0.000 0.926 51 E CB 0.264 29.872 29.700 -0.153 0.000 0.934 51 E HN 0.518 nan 8.360 nan 0.000 0.452 52 F N 0.235 120.104 119.950 -0.135 0.000 2.784 52 F HA 0.523 4.997 4.527 -0.088 0.000 0.323 52 F C 0.521 176.265 175.800 -0.094 0.000 1.085 52 F CA 0.219 58.169 58.000 -0.084 0.000 1.196 52 F CB 0.865 39.830 39.000 -0.058 0.000 1.053 52 F HN 0.508 nan 8.300 nan 0.000 0.578 53 G N 0.551 109.110 108.800 -0.402 0.000 2.336 53 G HA2 0.605 4.500 3.960 -0.108 0.000 0.286 53 G HA3 0.605 4.500 3.960 -0.108 0.000 0.286 53 G C -2.096 172.574 174.900 -0.383 0.000 1.269 53 G CA -0.250 44.678 45.100 -0.287 0.000 0.873 53 G HN 0.786 nan 8.290 nan 0.000 0.494 54 A N -1.058 121.614 122.820 -0.247 0.000 2.604 54 A HA 0.796 5.051 4.320 -0.108 0.000 0.295 54 A C -1.421 176.091 177.584 -0.121 0.000 1.067 54 A CA -0.533 51.387 52.037 -0.194 0.000 0.683 54 A CB 1.170 20.102 19.000 -0.114 0.000 1.281 54 A HN 1.142 nan 8.150 nan 0.000 0.407 55 L N 0.830 121.996 121.223 -0.096 0.000 2.334 55 L HA 0.731 5.006 4.340 -0.108 0.000 0.276 55 L C 0.056 176.925 176.870 -0.003 0.000 1.014 55 L CA -0.460 54.349 54.840 -0.051 0.000 0.815 55 L CB 1.981 44.005 42.059 -0.058 0.000 1.268 55 L HN 0.907 nan 8.230 nan 0.000 0.428 56 E N 1.253 121.476 120.200 0.038 0.000 2.288 56 E HA 0.625 4.910 4.350 -0.108 0.000 0.268 56 E C -1.232 175.387 176.600 0.033 0.000 0.885 56 E CA -0.442 55.984 56.400 0.042 0.000 0.767 56 E CB 2.155 31.900 29.700 0.075 0.000 1.220 56 E HN 0.664 nan 8.360 nan 0.000 0.427 57 S N 1.342 117.052 115.700 0.016 0.000 2.740 57 S HA 0.305 4.711 4.470 -0.108 0.000 0.300 57 S C 0.780 175.382 174.600 0.003 0.000 1.147 57 S CA -0.651 57.553 58.200 0.008 0.000 0.871 57 S CB 1.103 64.301 63.200 -0.002 0.000 1.173 57 S HN 0.274 nan 8.310 nan 0.000 0.510 58 V N 1.526 121.439 119.914 -0.002 0.000 2.392 58 V HA -0.159 3.897 4.120 -0.108 0.000 0.249 58 V C 2.699 178.788 176.094 -0.007 0.000 1.059 58 V CA 2.465 64.761 62.300 -0.005 0.000 1.051 58 V CB -0.962 30.857 31.823 -0.007 0.000 0.658 58 V HN 0.982 nan 8.190 nan 0.000 0.455 59 K N -0.261 120.134 120.400 -0.009 0.000 2.062 59 K HA 0.144 4.399 4.320 -0.108 0.000 0.205 59 K C 0.582 177.178 176.600 -0.006 0.000 1.051 59 K CA 1.239 57.520 56.287 -0.010 0.000 0.941 59 K CB 0.085 32.575 32.500 -0.016 0.000 0.719 59 K HN 0.506 nan 8.250 nan 0.000 0.440 60 A N -0.770 122.048 122.820 -0.003 0.000 2.566 60 A HA 0.649 4.904 4.320 -0.108 0.000 0.290 60 A C -1.722 175.864 177.584 0.004 0.000 1.071 60 A CA -0.525 51.513 52.037 0.002 0.000 0.658 60 A CB 0.944 19.948 19.000 0.007 0.000 1.285 60 A HN 0.181 nan 8.150 nan 0.000 0.427 61 A N 0.078 122.901 122.820 0.004 0.000 2.304 61 A HA 0.788 5.043 4.320 -0.108 0.000 0.301 61 A C 0.189 177.775 177.584 0.003 0.000 1.132 61 A CA 0.159 52.196 52.037 0.000 0.000 0.819 61 A CB 0.816 19.812 19.000 -0.006 0.000 1.094 61 A HN 1.922 nan 8.150 nan 0.000 0.492 62 S N 1.283 116.976 115.700 -0.012 0.000 2.659 62 S HA 0.386 4.791 4.470 -0.108 0.000 0.312 62 S C -0.691 173.860 174.600 -0.082 0.000 1.114 62 S CA -0.637 57.559 58.200 -0.007 0.000 1.063 62 S CB 0.444 63.653 63.200 0.014 0.000 0.996 62 S HN 0.661 nan 8.310 nan 0.000 0.478 63 E N 3.395 123.535 120.200 -0.100 0.000 2.373 63 E HA 0.241 4.526 4.350 -0.108 0.000 0.267 63 E C -0.477 175.833 176.600 -0.484 0.000 1.032 63 E CA -0.048 56.162 56.400 -0.318 0.000 0.889 63 E CB 0.803 30.280 29.700 -0.371 0.000 0.984 63 E HN 0.608 nan 8.360 nan 0.000 0.425 64 L N 3.442 124.221 121.223 -0.740 0.000 2.295 64 L HA 0.348 4.623 4.340 -0.108 0.000 0.285 64 L C -0.656 175.611 176.870 -1.005 0.000 1.035 64 L CA -0.722 53.599 54.840 -0.865 0.000 0.806 64 L CB 0.505 41.758 42.059 -1.343 0.000 1.214 64 L HN 0.400 nan 8.230 nan 0.000 0.426 65 Y N 0.639 120.826 120.300 -0.188 0.000 2.393 65 Y HA 0.292 4.775 4.550 -0.111 0.000 0.341 65 Y C 0.546 176.626 175.900 0.300 0.000 0.988 65 Y CA -0.688 57.447 58.100 0.059 0.000 1.078 65 Y CB 2.088 40.570 38.460 0.037 0.000 1.203 65 Y HN 0.459 nan 8.280 nan 0.000 0.453 66 S N 5.200 121.199 115.700 0.499 0.000 2.525 66 S HA 0.027 4.432 4.470 -0.108 0.000 0.285 66 S C -1.806 172.894 174.600 0.166 0.000 1.283 66 S CA -0.677 57.708 58.200 0.307 0.000 1.072 66 S CB 0.577 63.873 63.200 0.159 0.000 0.867 66 S HN 0.502 nan 8.310 nan 0.000 0.492 67 P HA 0.162 nan 4.420 nan 0.000 0.236 67 P C -0.360 176.925 177.300 -0.024 0.000 1.177 67 P CA 0.719 63.829 63.100 0.016 0.000 0.773 67 P CB 0.251 31.932 31.700 -0.032 0.000 0.878 68 L N -2.400 118.808 121.223 -0.025 0.000 2.415 68 L HA 0.353 4.628 4.340 -0.108 0.000 0.256 68 L C -0.197 176.683 176.870 0.016 0.000 1.010 68 L CA -0.879 53.945 54.840 -0.025 0.000 0.826 68 L CB 2.258 44.279 42.059 -0.063 0.000 1.405 68 L HN -0.417 nan 8.230 nan 0.000 0.410 69 S N 0.113 115.837 115.700 0.040 0.000 2.565 69 S HA 0.840 5.245 4.470 -0.108 0.000 0.274 69 S C 0.302 174.943 174.600 0.068 0.000 1.309 69 S CA 0.241 58.470 58.200 0.048 0.000 1.043 69 S CB 1.562 64.790 63.200 0.048 0.000 0.939 69 S HN 0.958 nan 8.310 nan 0.000 0.504 70 G N 1.414 110.238 108.800 0.040 0.000 2.491 70 G HA2 0.309 4.204 3.960 -0.108 0.000 0.183 70 G HA3 0.309 4.204 3.960 -0.108 0.000 0.183 70 G C -1.832 173.070 174.900 0.003 0.000 1.221 70 G CA -0.674 44.446 45.100 0.032 0.000 0.996 70 G HN 0.642 nan 8.290 nan 0.000 0.474 71 E N -0.344 119.851 120.200 -0.010 0.000 2.278 71 E HA 0.528 4.813 4.350 -0.108 0.000 0.272 71 E C -0.738 175.842 176.600 -0.032 0.000 0.890 71 E CA -0.677 55.711 56.400 -0.020 0.000 0.770 71 E CB 2.371 32.059 29.700 -0.020 0.000 1.212 71 E HN 0.413 nan 8.360 nan 0.000 0.415 72 V N 3.889 123.779 119.914 -0.040 0.000 2.599 72 V HA 0.006 4.061 4.120 -0.108 0.000 0.300 72 V C 1.342 177.424 176.094 -0.021 0.000 1.034 72 V CA 1.241 63.514 62.300 -0.046 0.000 1.115 72 V CB 0.904 32.698 31.823 -0.048 0.000 0.934 72 V HN 0.957 nan 8.190 nan 0.000 0.485 73 T N 0.868 115.414 114.554 -0.014 0.000 2.978 73 T HA 0.327 4.612 4.350 -0.108 0.000 0.248 73 T C 0.301 175.015 174.700 0.024 0.000 1.018 73 T CA -0.099 61.998 62.100 -0.004 0.000 1.026 73 T CB 0.380 69.236 68.868 -0.021 0.000 1.032 73 T HN 0.672 nan 8.240 nan 0.000 0.485 74 E N 0.680 120.915 120.200 0.059 0.000 2.375 74 E HA 0.583 4.868 4.350 -0.108 0.000 0.280 74 E C -1.590 175.137 176.600 0.212 0.000 0.972 74 E CA -1.070 55.413 56.400 0.139 0.000 0.782 74 E CB 2.564 32.371 29.700 0.179 0.000 1.229 74 E HN 0.432 nan 8.360 nan 0.000 0.439 75 I N -1.244 119.434 120.570 0.181 0.000 2.846 75 I HA 0.550 4.655 4.170 -0.108 0.000 0.307 75 I C -0.512 175.565 176.117 -0.066 0.000 1.053 75 I CA -0.866 60.486 61.300 0.087 0.000 1.050 75 I CB 1.548 39.549 38.000 0.002 0.000 1.239 75 I HN 0.253 nan 8.210 nan 0.000 0.439 76 N N 2.953 121.321 118.700 -0.552 0.000 2.415 76 N HA 0.177 4.852 4.740 -0.108 0.000 0.250 76 N C 0.322 175.597 175.510 -0.391 0.000 1.127 76 N CA 0.115 52.625 53.050 -0.900 0.000 0.945 76 N CB 0.590 38.118 38.487 -1.599 0.000 1.196 76 N HN 0.688 nan 8.380 nan 0.000 0.499 77 K N 2.039 122.327 120.400 -0.185 0.000 2.362 77 K HA -0.047 4.208 4.320 -0.108 0.000 0.200 77 K C 1.438 177.966 176.600 -0.119 0.000 1.046 77 K CA 0.969 57.190 56.287 -0.110 0.000 0.952 77 K CB 0.150 32.629 32.500 -0.034 0.000 0.753 77 K HN 0.559 nan 8.250 nan 0.000 0.466 78 A N 1.060 123.792 122.820 -0.146 0.000 2.067 78 A HA -0.062 4.193 4.320 -0.108 0.000 0.219 78 A C 1.867 179.368 177.584 -0.137 0.000 1.158 78 A CA 0.903 52.872 52.037 -0.114 0.000 0.661 78 A CB -0.382 18.558 19.000 -0.100 0.000 0.801 78 A HN 0.177 nan 8.150 nan 0.000 0.452 79 L N -1.109 119.995 121.223 -0.199 0.000 2.478 79 L HA -0.066 4.209 4.340 -0.108 0.000 0.223 79 L C 2.868 179.630 176.870 -0.180 0.000 1.140 79 L CA 0.522 55.243 54.840 -0.199 0.000 0.842 79 L CB -0.510 41.393 42.059 -0.260 0.000 0.953 79 L HN 0.433 nan 8.230 nan 0.000 0.452 80 A N 0.602 123.329 122.820 -0.154 0.000 1.877 80 A HA -0.194 4.061 4.320 -0.108 0.000 0.216 80 A C 2.135 179.680 177.584 -0.064 0.000 1.186 80 A CA 1.632 53.597 52.037 -0.120 0.000 0.620 80 A CB -0.221 18.733 19.000 -0.077 0.000 0.822 80 A HN 0.460 nan 8.150 nan 0.000 0.443 81 E N -1.259 118.910 120.200 -0.052 0.000 2.415 81 E HA 0.039 4.324 4.350 -0.108 0.000 0.197 81 E C -0.388 176.194 176.600 -0.029 0.000 1.007 81 E CA 0.212 56.596 56.400 -0.026 0.000 0.890 81 E CB 0.140 29.830 29.700 -0.016 0.000 0.891 81 E HN 0.597 nan 8.360 nan 0.000 0.496 82 N N 1.082 119.752 118.700 -0.050 0.000 2.723 82 N HA 0.072 4.747 4.740 -0.108 0.000 0.290 82 N C -2.162 173.309 175.510 -0.066 0.000 1.882 82 N CA -0.941 52.082 53.050 -0.045 0.000 0.851 82 N CB 1.276 39.741 38.487 -0.037 0.000 1.234 82 N HN -0.013 nan 8.380 nan 0.000 0.491 83 P HA -0.102 nan 4.420 nan 0.000 0.220 83 P C 1.428 178.692 177.300 -0.060 0.000 1.148 83 P CA 0.980 64.029 63.100 -0.085 0.000 0.803 83 P CB 0.237 31.895 31.700 -0.070 0.000 0.782 84 G N 0.146 108.924 108.800 -0.036 0.000 2.625 84 G HA2 -0.188 3.707 3.960 -0.108 0.000 0.214 84 G HA3 -0.188 3.707 3.960 -0.108 0.000 0.214 84 G C 1.397 176.283 174.900 -0.022 0.000 1.132 84 G CA -0.021 45.065 45.100 -0.024 0.000 0.782 84 G HN 0.177 nan 8.290 nan 0.000 0.538 85 L N 0.744 121.947 121.223 -0.033 0.000 2.127 85 L HA -0.070 4.205 4.340 -0.108 0.000 0.211 85 L C 2.900 179.761 176.870 -0.015 0.000 1.089 85 L CA 1.123 55.949 54.840 -0.024 0.000 0.757 85 L CB -0.355 41.675 42.059 -0.048 0.000 0.899 85 L HN 0.120 nan 8.230 nan 0.000 0.434 86 V N -0.289 119.605 119.914 -0.033 0.000 2.332 86 V HA -0.324 3.731 4.120 -0.108 0.000 0.248 86 V C 2.082 178.174 176.094 -0.003 0.000 1.055 86 V CA 2.221 64.511 62.300 -0.017 0.000 1.038 86 V CB -0.866 30.936 31.823 -0.036 0.000 0.651 86 V HN 0.561 nan 8.190 nan 0.000 0.450 87 N N -0.065 118.631 118.700 -0.007 0.000 2.250 87 N HA -0.127 4.548 4.740 -0.108 0.000 0.181 87 N C 1.837 177.351 175.510 0.006 0.000 1.017 87 N CA 0.950 53.998 53.050 -0.003 0.000 0.866 87 N CB -0.205 38.279 38.487 -0.006 0.000 0.985 87 N HN 0.440 nan 8.380 nan 0.000 0.429 88 K N -0.017 120.389 120.400 0.011 0.000 2.217 88 K HA 0.101 4.356 4.320 -0.108 0.000 0.202 88 K C 0.122 176.745 176.600 0.038 0.000 1.051 88 K CA 0.858 57.158 56.287 0.022 0.000 0.952 88 K CB 0.154 32.665 32.500 0.018 0.000 0.736 88 K HN 0.015 nan 8.250 nan 0.000 0.453 89 S N -0.097 115.628 115.700 0.043 0.000 2.630 89 S HA 0.083 4.488 4.470 -0.108 0.000 0.173 89 S C 0.531 175.181 174.600 0.084 0.000 1.048 89 S CA -0.545 57.699 58.200 0.074 0.000 1.172 89 S CB -0.579 62.674 63.200 0.088 0.000 1.638 89 S HN 0.457 nan 8.310 nan 0.000 0.429 90 C N 0.724 120.026 119.300 0.004 0.000 2.432 90 C HA 0.118 4.513 4.460 -0.108 0.000 0.282 90 C C 1.607 176.643 174.990 0.077 0.000 1.388 90 C CA 0.489 59.498 59.018 -0.015 0.000 1.777 90 C CB -1.923 25.718 27.740 -0.166 0.000 1.882 90 C HN 0.772 nan 8.230 nan 0.000 0.520 91 Y N 0.972 121.356 120.300 0.140 0.000 2.462 91 Y HA 0.288 4.772 4.550 -0.111 0.000 0.261 91 Y C 2.327 178.184 175.900 -0.072 0.000 1.146 91 Y CA 0.842 58.821 58.100 -0.200 0.000 1.283 91 Y CB -0.220 38.010 38.460 -0.384 0.000 1.090 91 Y HN 0.571 nan 8.280 nan 0.000 0.526 92 E N -0.510 119.842 120.200 0.254 0.000 3.208 92 E HA 0.015 4.300 4.350 -0.108 0.000 0.217 92 E C 0.713 177.535 176.600 0.370 0.000 1.211 92 E CA 0.336 56.881 56.400 0.242 0.000 1.104 92 E CB 0.134 29.924 29.700 0.149 0.000 2.792 92 E HN -0.010 nan 8.360 nan 0.000 0.552 93 D N 0.112 120.671 120.400 0.266 0.000 2.317 93 D HA 0.030 4.605 4.640 -0.108 0.000 0.211 93 D C 1.044 177.428 176.300 0.141 0.000 0.966 93 D CA 0.836 54.985 54.000 0.248 0.000 0.876 93 D CB 0.294 41.176 40.800 0.137 0.000 0.927 93 D HN 0.283 nan 8.370 nan 0.000 0.519 94 G N 0.663 109.549 108.800 0.143 0.000 3.448 94 G HA2 0.038 3.933 3.960 -0.108 0.000 0.261 94 G HA3 0.038 3.933 3.960 -0.108 0.000 0.261 94 G C 0.558 175.506 174.900 0.079 0.000 1.173 94 G CA -0.666 44.451 45.100 0.028 0.000 0.835 94 G HN 0.138 nan 8.290 nan 0.000 0.534 95 W N 0.186 121.593 121.300 0.179 0.000 2.160 95 W HA 0.244 4.840 4.660 -0.107 0.000 0.352 95 W C -0.335 176.192 176.519 0.015 0.000 1.288 95 W CA -0.562 56.866 57.345 0.139 0.000 1.279 95 W CB 0.395 29.977 29.460 0.204 0.000 1.181 95 W HN -0.029 nan 8.180 nan 0.000 0.593 96 L N 2.269 123.542 121.223 0.085 0.000 2.356 96 L HA 0.264 4.539 4.340 -0.108 0.000 0.193 96 L C 0.852 177.747 176.870 0.042 0.000 1.087 96 L CA 0.380 55.179 54.840 -0.069 0.000 0.817 96 L CB -0.199 41.879 42.059 0.032 0.000 1.035 96 L HN 0.530 nan 8.230 nan 0.000 0.482 97 I N -3.116 117.600 120.570 0.243 0.000 3.074 97 I HA 0.489 4.594 4.170 -0.108 0.000 0.310 97 I C -1.355 174.895 176.117 0.221 0.000 1.153 97 I CA -0.890 60.546 61.300 0.227 0.000 0.993 97 I CB 2.505 40.443 38.000 -0.102 0.000 1.237 97 I HN -0.115 nan 8.210 nan 0.000 0.443 98 K N 4.350 124.827 120.400 0.128 0.000 2.318 98 K HA 0.794 5.049 4.320 -0.108 0.000 0.249 98 K C -1.148 175.428 176.600 -0.040 0.000 0.942 98 K CA -0.851 55.420 56.287 -0.026 0.000 0.808 98 K CB 2.538 34.970 32.500 -0.113 0.000 1.189 98 K HN 0.839 nan 8.250 nan 0.000 0.428 99 M N -1.275 118.302 119.600 -0.038 0.000 2.465 99 M HA 0.329 4.744 4.480 -0.108 0.000 0.284 99 M C -0.563 175.746 176.300 0.016 0.000 1.212 99 M CA -0.910 54.373 55.300 -0.028 0.000 0.910 99 M CB 1.834 34.397 32.600 -0.061 0.000 1.725 99 M HN 0.568 nan 8.290 nan 0.000 0.477 100 T N 0.489 115.030 114.554 -0.021 0.000 2.898 100 T HA 0.577 4.862 4.350 -0.108 0.000 0.301 100 T C -0.425 174.288 174.700 0.021 0.000 1.049 100 T CA -0.357 61.701 62.100 -0.070 0.000 1.095 100 T CB 0.107 68.907 68.868 -0.112 0.000 0.976 100 T HN 0.601 nan 8.240 nan 0.000 0.539 101 F N 0.200 120.125 119.950 -0.043 0.000 2.482 101 F HA 0.642 5.153 4.527 -0.027 0.000 0.331 101 F C 0.855 176.639 175.800 -0.027 0.000 1.115 101 F CA -1.166 56.811 58.000 -0.038 0.000 0.955 101 F CB 1.395 40.372 39.000 -0.038 0.000 1.136 101 F HN 0.594 nan 8.300 nan 0.000 0.452 102 S N 0.898 116.675 115.700 0.128 0.000 2.503 102 S HA 0.195 4.600 4.470 -0.108 0.000 0.217 102 S C 0.046 174.700 174.600 0.090 0.000 0.999 102 S CA -0.101 58.128 58.200 0.049 0.000 0.914 102 S CB -0.379 62.840 63.200 0.030 0.000 0.782 102 S HN 0.735 nan 8.310 nan 0.000 0.520 103 N N 2.068 120.868 118.700 0.168 0.000 2.716 103 N HA 0.273 4.948 4.740 -0.108 0.000 0.253 103 N C -2.728 172.886 175.510 0.173 0.000 1.170 103 N CA -1.112 52.014 53.050 0.126 0.000 0.807 103 N CB 1.946 40.478 38.487 0.075 0.000 1.183 103 N HN 0.095 nan 8.380 nan 0.000 0.524 104 P HA -0.146 nan 4.420 nan 0.000 0.219 104 P C 1.642 178.985 177.300 0.072 0.000 1.146 104 P CA 1.147 64.382 63.100 0.225 0.000 0.808 104 P CB 0.295 32.140 31.700 0.242 0.000 0.779 105 S N -0.314 115.418 115.700 0.053 0.000 2.440 105 S HA -0.209 4.196 4.470 -0.108 0.000 0.238 105 S C 1.783 176.380 174.600 -0.005 0.000 1.010 105 S CA 1.115 59.327 58.200 0.020 0.000 0.972 105 S CB -1.127 62.085 63.200 0.019 0.000 0.774 105 S HN 0.256 nan 8.310 nan 0.000 0.501 106 E N 1.332 121.526 120.200 -0.011 0.000 2.204 106 E HA -0.042 4.243 4.350 -0.108 0.000 0.195 106 E C 1.860 178.415 176.600 -0.076 0.000 0.990 106 E CA 1.106 57.484 56.400 -0.037 0.000 0.821 106 E CB -0.494 29.185 29.700 -0.035 0.000 0.750 106 E HN 0.571 nan 8.360 nan 0.000 0.477 107 L N 1.144 122.299 121.223 -0.113 0.000 2.129 107 L HA -0.228 4.047 4.340 -0.108 0.000 0.212 107 L C 1.570 178.395 176.870 -0.075 0.000 1.087 107 L CA 0.938 55.691 54.840 -0.145 0.000 0.757 107 L CB -0.340 41.622 42.059 -0.162 0.000 0.896 107 L HN 0.114 nan 8.230 nan 0.000 0.434 108 D N -0.466 119.908 120.400 -0.044 0.000 2.348 108 D HA -0.063 4.512 4.640 -0.108 0.000 0.211 108 D C 1.685 177.970 176.300 -0.024 0.000 0.998 108 D CA 0.539 54.524 54.000 -0.025 0.000 0.873 108 D CB 0.217 41.009 40.800 -0.014 0.000 0.925 108 D HN 0.475 nan 8.370 nan 0.000 0.524 109 E N 0.166 120.347 120.200 -0.032 0.000 2.442 109 E HA 0.083 4.368 4.350 -0.108 0.000 0.195 109 E C 0.552 177.133 176.600 -0.032 0.000 1.030 109 E CA 0.027 56.409 56.400 -0.031 0.000 0.869 109 E CB 0.559 30.240 29.700 -0.031 0.000 0.857 109 E HN 0.217 nan 8.360 nan 0.000 0.505 110 L N 1.123 122.325 121.223 -0.035 0.000 2.418 110 L HA 0.242 4.517 4.340 -0.108 0.000 0.265 110 L C 0.416 177.293 176.870 0.011 0.000 1.143 110 L CA -0.403 54.425 54.840 -0.020 0.000 0.809 110 L CB 0.640 42.676 42.059 -0.039 0.000 1.124 110 L HN 0.017 nan 8.230 nan 0.000 0.456 111 M N 1.827 121.456 119.600 0.049 0.000 2.200 111 M HA 0.116 4.531 4.480 -0.108 0.000 0.355 111 M C 0.484 176.878 176.300 0.156 0.000 1.283 111 M CA -0.112 55.236 55.300 0.080 0.000 1.124 111 M CB 1.175 33.830 32.600 0.093 0.000 1.625 111 M HN 0.812 nan 8.290 nan 0.000 0.463 112 S N 2.282 118.051 115.700 0.114 0.000 2.589 112 S HA 0.036 4.441 4.470 -0.108 0.000 0.265 112 S C 0.989 175.714 174.600 0.208 0.000 1.342 112 S CA -0.549 57.735 58.200 0.140 0.000 1.005 112 S CB 0.932 64.177 63.200 0.075 0.000 0.909 112 S HN 0.811 nan 8.310 nan 0.000 0.555 113 E N 0.784 121.119 120.200 0.225 0.000 2.118 113 E HA -0.245 4.040 4.350 -0.108 0.000 0.195 113 E C 1.825 178.454 176.600 0.049 0.000 0.992 113 E CA 1.769 58.267 56.400 0.163 0.000 0.804 113 E CB -0.351 29.465 29.700 0.193 0.000 0.741 113 E HN 0.921 nan 8.360 nan 0.000 0.458 114 E N -0.149 120.081 120.200 0.049 0.000 2.077 114 E HA -0.172 4.113 4.350 -0.108 0.000 0.193 114 E C 1.973 178.582 176.600 0.016 0.000 0.989 114 E CA 1.126 57.539 56.400 0.022 0.000 0.800 114 E CB -0.140 29.571 29.700 0.019 0.000 0.746 114 E HN 0.259 nan 8.360 nan 0.000 0.452 115 A N 0.208 123.047 122.820 0.032 0.000 1.933 115 A HA -0.201 4.054 4.320 -0.108 0.000 0.218 115 A C 2.040 179.638 177.584 0.023 0.000 1.175 115 A CA 1.442 53.492 52.037 0.020 0.000 0.628 115 A CB -0.901 18.108 19.000 0.015 0.000 0.814 115 A HN 0.574 nan 8.150 nan 0.000 0.444 116 Y N 0.485 120.715 120.300 -0.116 0.000 2.242 116 Y HA -0.160 4.327 4.550 -0.105 0.000 0.291 116 Y C 2.451 178.280 175.900 -0.117 0.000 1.137 116 Y CA 1.917 59.913 58.100 -0.174 0.000 1.181 116 Y CB -0.086 38.019 38.460 -0.591 0.000 0.989 116 Y HN 0.462 nan 8.280 nan 0.000 0.527 117 E N 0.893 121.023 120.200 -0.116 0.000 2.058 117 E HA -0.263 4.023 4.350 -0.108 0.000 0.194 117 E C 1.910 178.438 176.600 -0.119 0.000 0.997 117 E CA 1.835 58.162 56.400 -0.121 0.000 0.801 117 E CB -0.135 29.535 29.700 -0.050 0.000 0.746 117 E HN 0.526 nan 8.360 nan 0.000 0.450 118 K N -0.549 119.813 120.400 -0.063 0.000 2.057 118 K HA -0.187 4.068 4.320 -0.108 0.000 0.207 118 K C 2.283 178.862 176.600 -0.035 0.000 1.049 118 K CA 1.449 57.713 56.287 -0.038 0.000 0.931 118 K CB -0.449 32.045 32.500 -0.010 0.000 0.714 118 K HN 0.169 nan 8.250 nan 0.000 0.440 119 Y N 2.391 122.556 120.300 -0.225 0.000 2.070 119 Y HA -0.238 4.248 4.550 -0.107 0.000 0.280 119 Y C 1.946 177.651 175.900 -0.326 0.000 1.148 119 Y CA 1.734 59.673 58.100 -0.267 0.000 1.125 119 Y CB -0.363 37.902 38.460 -0.325 0.000 0.975 119 Y HN 0.076 nan 8.280 nan 0.000 0.492 120 I N -1.282 118.995 120.570 -0.489 0.000 2.439 120 I HA -0.132 3.973 4.170 -0.108 0.000 0.251 120 I C 2.390 178.352 176.117 -0.257 0.000 1.139 120 I CA 1.690 62.659 61.300 -0.551 0.000 1.438 120 I CB -0.658 36.983 38.000 -0.599 0.000 1.085 120 I HN 0.116 nan 8.210 nan 0.000 0.427 121 K N 1.610 121.907 120.400 -0.171 0.000 2.032 121 K HA -0.160 4.095 4.320 -0.108 0.000 0.209 121 K C 2.208 178.756 176.600 -0.086 0.000 1.048 121 K CA 2.103 58.336 56.287 -0.091 0.000 0.927 121 K CB -0.080 32.382 32.500 -0.063 0.000 0.712 121 K HN 0.375 nan 8.250 nan 0.000 0.441 122 S N 0.945 116.582 115.700 -0.104 0.000 2.368 122 S HA -0.096 4.309 4.470 -0.108 0.000 0.225 122 S C 1.898 176.436 174.600 -0.103 0.000 1.030 122 S CA 1.345 59.495 58.200 -0.082 0.000 0.999 122 S CB -0.225 62.940 63.200 -0.059 0.000 0.844 122 S HN 0.280 nan 8.310 nan 0.000 0.459 123 I N 1.471 121.929 120.570 -0.188 0.000 2.226 123 I HA -0.196 3.909 4.170 -0.108 0.000 0.245 123 I C 2.375 178.461 176.117 -0.051 0.000 1.100 123 I CA 1.329 62.532 61.300 -0.162 0.000 1.374 123 I CB -0.314 37.497 38.000 -0.315 0.000 1.057 123 I HN 0.331 nan 8.210 nan 0.000 0.413 124 E N 0.124 120.306 120.200 -0.030 0.000 2.285 124 E HA -0.097 4.188 4.350 -0.108 0.000 0.194 124 E C 1.025 177.623 176.600 -0.004 0.000 0.997 124 E CA 0.094 56.504 56.400 0.017 0.000 0.845 124 E CB 0.120 29.844 29.700 0.039 0.000 0.782 124 E HN 0.477 nan 8.360 nan 0.000 0.491 125 E N 0.000 120.189 120.200 -0.018 0.000 2.725 125 E HA 0.000 4.285 4.350 -0.108 0.000 0.291 125 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 125 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 125 E HN 0.000 nan 8.360 nan 0.000 0.440