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 2icc_1_A DATA FIRST_RESID 0 DATA SEQUENCE GRPILEVPES VTGPWKGDVN LPcTYDPLQG YTQVLVKWLV QRGSDPVTIF DATA SEQUENCE LRDSSGDHIQ QAKYQGRLHV SHKVPGDVSL QLSTLEMDDR SHYTcEVTWQ DATA SEQUENCE TPDGNQVVRD KITELRVQK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 0 G C 0.000 174.812 174.900 -0.147 0.000 0.946 0 G CA 0.000 45.054 45.100 -0.077 0.000 0.502 1 R N 0.991 121.354 120.500 -0.227 0.000 2.803 1 R HA 0.689 5.031 4.340 0.004 0.000 0.276 1 R C -3.312 172.653 176.300 -0.559 0.000 0.978 1 R CA -1.916 53.937 56.100 -0.412 0.000 0.939 1 R CB 0.853 31.016 30.300 -0.228 0.000 1.179 1 R HN -0.083 nan 8.270 nan 0.000 0.472 2 P HA 0.256 nan 4.420 nan 0.000 0.268 2 P C -0.632 176.361 177.300 -0.511 0.000 1.205 2 P CA -0.036 62.522 63.100 -0.904 0.000 0.771 2 P CB 0.434 30.991 31.700 -1.905 0.000 0.858 3 I N 2.940 123.357 120.570 -0.255 0.000 2.439 3 I HA 0.248 4.421 4.170 0.004 0.000 0.285 3 I C 0.007 176.149 176.117 0.043 0.000 1.021 3 I CA -0.780 60.467 61.300 -0.090 0.000 1.091 3 I CB 1.184 39.147 38.000 -0.061 0.000 1.242 3 I HN 0.090 nan 8.210 nan 0.000 0.439 4 L N 6.400 127.673 121.223 0.084 0.000 2.397 4 L HA 0.272 4.614 4.340 0.004 0.000 0.271 4 L C -0.005 176.926 176.870 0.102 0.000 1.148 4 L CA -0.138 54.791 54.840 0.148 0.000 0.825 4 L CB 0.412 42.543 42.059 0.120 0.000 1.117 4 L HN 0.576 nan 8.230 nan 0.000 0.456 5 E N 3.068 123.339 120.200 0.118 0.000 2.141 5 E HA 0.465 4.817 4.350 0.004 0.000 0.259 5 E C -1.304 175.349 176.600 0.088 0.000 0.883 5 E CA -0.395 56.056 56.400 0.085 0.000 0.744 5 E CB 2.134 31.880 29.700 0.077 0.000 1.150 5 E HN 0.194 nan 8.360 nan 0.000 0.420 6 V N 4.487 124.447 119.914 0.077 0.000 2.524 6 V HA 0.280 4.403 4.120 0.004 0.000 0.297 6 V C -2.251 173.893 176.094 0.084 0.000 1.035 6 V CA -1.944 60.411 62.300 0.092 0.000 0.867 6 V CB 1.652 33.524 31.823 0.081 0.000 1.004 6 V HN 0.598 nan 8.190 nan 0.000 0.426 7 P HA 0.050 nan 4.420 nan 0.000 0.266 7 P C 0.938 178.287 177.300 0.082 0.000 1.193 7 P CA 0.118 63.259 63.100 0.069 0.000 0.770 7 P CB 0.835 32.570 31.700 0.059 0.000 0.836 8 E N 1.219 121.462 120.200 0.072 0.000 2.153 8 E HA -0.098 4.254 4.350 0.004 0.000 0.194 8 E C 0.176 176.834 176.600 0.096 0.000 0.988 8 E CA 1.139 57.590 56.400 0.086 0.000 0.811 8 E CB 0.218 29.959 29.700 0.070 0.000 0.746 8 E HN 0.539 nan 8.360 nan 0.000 0.466 9 S N -1.396 114.346 115.700 0.071 0.000 2.570 9 S HA 0.583 5.056 4.470 0.004 0.000 0.270 9 S C -0.938 173.683 174.600 0.035 0.000 1.149 9 S CA -0.929 57.303 58.200 0.055 0.000 0.837 9 S CB 2.295 65.520 63.200 0.043 0.000 1.124 9 S HN -0.101 nan 8.310 nan 0.000 0.465 10 V N 1.461 121.385 119.914 0.018 0.000 2.760 10 V HA 0.650 4.772 4.120 0.004 0.000 0.309 10 V C -0.521 175.568 176.094 -0.009 0.000 1.077 10 V CA -0.521 61.778 62.300 -0.002 0.000 0.910 10 V CB 2.167 33.974 31.823 -0.026 0.000 1.008 10 V HN 1.047 nan 8.190 nan 0.000 0.424 11 T N 3.187 117.738 114.554 -0.006 0.000 2.779 11 T HA 0.731 5.083 4.350 0.004 0.000 0.280 11 T C 0.256 174.954 174.700 -0.003 0.000 0.987 11 T CA -0.301 61.799 62.100 -0.001 0.000 0.966 11 T CB 1.575 70.447 68.868 0.006 0.000 0.933 11 T HN 1.032 nan 8.240 nan 0.000 0.442 12 G N 3.156 111.958 108.800 0.004 0.000 2.569 12 G HA2 0.752 4.715 3.960 0.004 0.000 0.300 12 G HA3 0.752 4.715 3.960 0.004 0.000 0.300 12 G C -3.116 171.811 174.900 0.044 0.000 1.269 12 G CA -1.919 43.185 45.100 0.008 0.000 0.959 12 G HN 0.398 nan 8.290 nan 0.000 0.478 13 P HA 0.148 nan 4.420 nan 0.000 0.285 13 P C -0.663 176.726 177.300 0.148 0.000 1.259 13 P CA -0.656 62.497 63.100 0.088 0.000 0.794 13 P CB 1.039 32.767 31.700 0.047 0.000 0.940 14 W N 5.915 127.211 121.300 -0.007 0.000 2.347 14 W HA 0.003 4.667 4.660 0.008 0.000 0.333 14 W C 0.909 177.425 176.519 -0.004 0.000 1.383 14 W CA 0.480 57.823 57.345 -0.003 0.000 1.283 14 W CB -0.314 29.145 29.460 -0.001 0.000 1.253 14 W HN 0.631 nan 8.180 nan 0.000 0.563 15 K N 2.073 122.310 120.400 -0.273 0.000 3.529 15 K HA -0.212 4.110 4.320 0.004 0.000 0.313 15 K C 0.751 177.248 176.600 -0.172 0.000 1.316 15 K CA 1.058 57.132 56.287 -0.354 0.000 0.988 15 K CB -1.668 30.438 32.500 -0.656 0.000 1.252 15 K HN 0.678 nan 8.250 nan 0.000 0.438 16 G N 0.311 109.062 108.800 -0.082 0.000 2.736 16 G HA2 0.458 4.421 3.960 0.004 0.000 0.229 16 G HA3 0.458 4.421 3.960 0.004 0.000 0.229 16 G C -0.727 174.153 174.900 -0.034 0.000 1.380 16 G CA -0.331 44.738 45.100 -0.052 0.000 1.040 16 G HN 0.049 nan 8.290 nan 0.000 0.568 17 D N -1.311 119.069 120.400 -0.033 0.000 2.433 17 D HA 0.643 5.286 4.640 0.004 0.000 0.236 17 D C -0.864 175.407 176.300 -0.047 0.000 1.026 17 D CA -0.256 53.720 54.000 -0.039 0.000 0.884 17 D CB 2.463 43.237 40.800 -0.043 0.000 1.384 17 D HN 0.244 nan 8.370 nan 0.000 0.477 18 V N 1.110 120.982 119.914 -0.070 0.000 3.178 18 V HA 0.385 4.508 4.120 0.004 0.000 0.302 18 V C -1.535 174.480 176.094 -0.131 0.000 1.262 18 V CA -0.719 61.529 62.300 -0.086 0.000 1.030 18 V CB 2.679 34.458 31.823 -0.074 0.000 1.074 18 V HN 0.412 nan 8.190 nan 0.000 0.438 19 N N 3.060 121.686 118.700 -0.123 0.000 2.421 19 N HA 0.590 5.333 4.740 0.004 0.000 0.285 19 N C -0.951 174.462 175.510 -0.162 0.000 1.027 19 N CA -0.285 52.673 53.050 -0.154 0.000 0.918 19 N CB 1.557 39.982 38.487 -0.103 0.000 1.152 19 N HN 0.559 nan 8.380 nan 0.000 0.485 20 L N 3.783 124.856 121.223 -0.250 0.000 2.270 20 L HA 0.424 4.766 4.340 0.004 0.000 0.286 20 L C -2.138 174.740 176.870 0.014 0.000 1.059 20 L CA -1.748 52.989 54.840 -0.173 0.000 0.839 20 L CB 0.834 42.668 42.059 -0.376 0.000 1.221 20 L HN 0.229 nan 8.230 nan 0.000 0.431 21 P HA 0.056 nan 4.420 nan 0.000 0.271 21 P C -0.711 176.728 177.300 0.232 0.000 1.216 21 P CA -0.264 62.906 63.100 0.118 0.000 0.776 21 P CB 0.843 32.583 31.700 0.067 0.000 0.881 22 c N 3.706 122.452 118.600 0.243 0.000 2.727 22 c HA 0.646 5.218 4.570 0.004 0.000 0.369 22 c C -0.555 173.640 174.090 0.175 0.000 1.067 22 c CA 0.130 56.587 56.329 0.214 0.000 1.273 22 c CB -0.374 42.273 42.510 0.227 0.000 1.778 22 c HN 0.800 nan 8.230 nan 0.000 0.467 23 T N 2.574 117.220 114.554 0.154 0.000 2.883 23 T HA 0.902 5.255 4.350 0.004 0.000 0.296 23 T C -1.031 173.806 174.700 0.229 0.000 1.117 23 T CA -0.505 61.666 62.100 0.117 0.000 1.006 23 T CB 1.873 70.764 68.868 0.038 0.000 1.191 23 T HN 1.362 nan 8.240 nan 0.000 0.508 24 Y N -1.354 119.004 120.300 0.097 0.000 2.609 24 Y HA 0.724 5.276 4.550 0.004 0.000 0.336 24 Y C -1.469 174.464 175.900 0.054 0.000 1.129 24 Y CA -1.362 56.788 58.100 0.082 0.000 1.040 24 Y CB 0.937 39.493 38.460 0.160 0.000 1.310 24 Y HN 0.604 nan 8.280 nan 0.000 0.460 25 D N 3.310 123.792 120.400 0.137 0.000 2.316 25 D HA 0.386 5.028 4.640 0.004 0.000 0.245 25 D C -2.642 173.739 176.300 0.135 0.000 1.171 25 D CA -1.873 52.154 54.000 0.045 0.000 0.856 25 D CB 1.043 41.855 40.800 0.021 0.000 1.090 25 D HN 0.356 nan 8.370 nan 0.000 0.476 26 P HA 0.115 nan 4.420 nan 0.000 0.268 26 P C -0.577 176.781 177.300 0.096 0.000 1.204 26 P CA 0.047 63.269 63.100 0.203 0.000 0.768 26 P CB 0.556 32.341 31.700 0.142 0.000 0.842 27 L N 2.884 124.139 121.223 0.053 0.000 2.325 27 L HA 0.326 4.669 4.340 0.004 0.000 0.278 27 L C 0.797 177.754 176.870 0.144 0.000 1.023 27 L CA -0.930 53.914 54.840 0.006 0.000 0.811 27 L CB 1.140 43.062 42.059 -0.227 0.000 1.249 27 L HN 0.306 nan 8.230 nan 0.000 0.431 28 Q N 1.350 121.224 119.800 0.123 0.000 2.286 28 Q HA 0.148 4.491 4.340 0.004 0.000 0.290 28 Q C 1.003 177.106 176.000 0.172 0.000 1.049 28 Q CA 1.044 56.922 55.803 0.126 0.000 0.923 28 Q CB 0.564 29.348 28.738 0.076 0.000 1.183 28 Q HN 0.966 nan 8.270 nan 0.000 0.383 29 G N 2.162 111.034 108.800 0.121 0.000 2.176 29 G HA2 -0.287 3.676 3.960 0.004 0.000 0.253 29 G HA3 -0.287 3.676 3.960 0.004 0.000 0.253 29 G C -0.621 174.251 174.900 -0.048 0.000 0.979 29 G CA -0.309 44.807 45.100 0.027 0.000 0.641 29 G HN 0.563 nan 8.290 nan 0.000 0.530 30 Y N 1.087 121.406 120.300 0.031 0.000 2.342 30 Y HA 0.614 5.166 4.550 0.004 0.000 0.334 30 Y C 0.755 176.766 175.900 0.185 0.000 1.067 30 Y CA -0.150 57.988 58.100 0.063 0.000 1.128 30 Y CB 1.970 40.372 38.460 -0.097 0.000 1.200 30 Y HN 0.030 nan 8.280 nan 0.000 0.464 31 T N 3.842 118.605 114.554 0.348 0.000 2.786 31 T HA 0.175 4.527 4.350 0.004 0.000 0.283 31 T C -0.619 174.290 174.700 0.348 0.000 0.992 31 T CA -0.865 61.410 62.100 0.291 0.000 0.954 31 T CB 0.886 69.846 68.868 0.153 0.000 0.934 31 T HN 0.529 nan 8.240 nan 0.000 0.440 32 Q N 2.716 122.697 119.800 0.301 0.000 2.297 32 Q HA 0.267 4.610 4.340 0.004 0.000 0.267 32 Q C 0.788 176.789 176.000 0.001 0.000 1.006 32 Q CA -0.211 55.612 55.803 0.032 0.000 0.896 32 Q CB 0.583 29.370 28.738 0.082 0.000 1.186 32 Q HN 0.698 nan 8.270 nan 0.000 0.392 33 V N 2.211 122.077 119.914 -0.080 0.000 3.612 33 V HA 0.392 4.514 4.120 0.004 0.000 0.268 33 V C -0.294 175.763 176.094 -0.062 0.000 1.365 33 V CA -0.187 62.091 62.300 -0.036 0.000 1.044 33 V CB 0.771 32.590 31.823 -0.007 0.000 0.820 33 V HN 0.524 nan 8.190 nan 0.000 0.444 34 L N 0.669 121.816 121.223 -0.127 0.000 2.545 34 L HA 0.815 5.157 4.340 0.004 0.000 0.258 34 L C -1.334 175.453 176.870 -0.137 0.000 0.942 34 L CA -0.443 54.338 54.840 -0.100 0.000 0.855 34 L CB 2.349 44.352 42.059 -0.093 0.000 1.374 34 L HN -0.049 nan 8.230 nan 0.000 0.411 35 V N 3.710 123.602 119.914 -0.035 0.000 2.588 35 V HA 0.639 4.761 4.120 0.004 0.000 0.304 35 V C -0.606 175.544 176.094 0.094 0.000 1.042 35 V CA -0.786 61.519 62.300 0.008 0.000 0.877 35 V CB 2.031 33.952 31.823 0.163 0.000 0.996 35 V HN 0.696 nan 8.190 nan 0.000 0.425 36 K N 3.016 123.431 120.400 0.026 0.000 2.371 36 K HA 0.559 4.881 4.320 0.004 0.000 0.251 36 K C -1.808 174.828 176.600 0.061 0.000 0.934 36 K CA -0.522 55.834 56.287 0.114 0.000 0.798 36 K CB 2.626 35.142 32.500 0.026 0.000 1.204 36 K HN 0.574 nan 8.250 nan 0.000 0.427 37 W N 3.056 124.495 121.300 0.231 0.000 2.573 37 W HA 0.482 5.146 4.660 0.007 0.000 0.326 37 W C -0.869 175.726 176.519 0.126 0.000 1.049 37 W CA -0.555 56.882 57.345 0.153 0.000 1.220 37 W CB 1.076 30.599 29.460 0.105 0.000 1.373 37 W HN 0.256 nan 8.180 nan 0.000 0.507 38 L N 3.151 124.579 121.223 0.342 0.000 2.333 38 L HA 0.801 5.143 4.340 0.004 0.000 0.263 38 L C -0.577 176.393 176.870 0.166 0.000 1.014 38 L CA -1.185 53.774 54.840 0.198 0.000 0.820 38 L CB 1.598 43.718 42.059 0.102 0.000 1.352 38 L HN 0.162 nan 8.230 nan 0.000 0.421 39 V N 0.854 120.781 119.914 0.022 0.000 2.962 39 V HA 0.513 4.636 4.120 0.004 0.000 0.313 39 V C -1.152 174.882 176.094 -0.099 0.000 1.099 39 V CA -0.283 61.895 62.300 -0.203 0.000 0.971 39 V CB 2.160 33.769 31.823 -0.357 0.000 1.028 39 V HN 0.885 nan 8.190 nan 0.000 0.430 40 Q N 4.693 124.424 119.800 -0.115 0.000 2.907 40 Q HA 0.392 4.734 4.340 0.004 0.000 0.262 40 Q C 0.376 176.364 176.000 -0.021 0.000 0.997 40 Q CA -0.655 55.130 55.803 -0.031 0.000 0.797 40 Q CB 0.724 29.467 28.738 0.008 0.000 1.228 40 Q HN 0.706 nan 8.270 nan 0.000 0.466 41 R N 0.694 121.178 120.500 -0.026 0.000 2.148 41 R HA 0.041 4.383 4.340 0.004 0.000 0.223 41 R C 0.924 177.230 176.300 0.010 0.000 1.088 41 R CA 1.149 57.247 56.100 -0.004 0.000 0.985 41 R CB 0.251 30.552 30.300 0.002 0.000 0.880 41 R HN 0.535 nan 8.270 nan 0.000 0.451 42 G N -1.009 107.797 108.800 0.009 0.000 3.310 42 G HA2 0.106 4.068 3.960 0.004 0.000 0.176 42 G HA3 0.106 4.068 3.960 0.004 0.000 0.176 42 G C 0.601 175.507 174.900 0.009 0.000 1.307 42 G CA -0.211 44.895 45.100 0.010 0.000 0.935 42 G HN 0.080 nan 8.290 nan 0.000 0.628 43 S N 0.048 115.752 115.700 0.007 0.000 2.503 43 S HA 0.252 4.724 4.470 0.004 0.000 0.217 43 S C -0.377 174.224 174.600 0.001 0.000 0.999 43 S CA 0.341 58.544 58.200 0.003 0.000 0.914 43 S CB 0.053 63.255 63.200 0.003 0.000 0.782 43 S HN 0.504 nan 8.310 nan 0.000 0.520 44 D N 0.550 120.952 120.400 0.004 0.000 2.661 44 D HA 0.360 5.003 4.640 0.004 0.000 0.228 44 D C -2.897 173.407 176.300 0.007 0.000 1.210 44 D CA -1.406 52.596 54.000 0.003 0.000 0.826 44 D CB 1.713 42.515 40.800 0.003 0.000 1.542 44 D HN -0.098 nan 8.370 nan 0.000 0.447 45 P HA 0.164 nan 4.420 nan 0.000 0.271 45 P C -0.788 176.526 177.300 0.023 0.000 1.216 45 P CA -0.429 62.679 63.100 0.014 0.000 0.776 45 P CB 0.801 32.511 31.700 0.018 0.000 0.881 46 V N -0.476 119.458 119.914 0.034 0.000 2.680 46 V HA 0.531 4.654 4.120 0.004 0.000 0.309 46 V C -0.073 176.065 176.094 0.073 0.000 1.052 46 V CA -0.671 61.658 62.300 0.048 0.000 0.908 46 V CB 1.503 33.356 31.823 0.051 0.000 1.001 46 V HN 0.433 nan 8.190 nan 0.000 0.431 47 T N 5.135 119.733 114.554 0.074 0.000 2.834 47 T HA 0.379 4.731 4.350 0.004 0.000 0.298 47 T C 1.228 176.005 174.700 0.129 0.000 0.966 47 T CA 0.614 62.774 62.100 0.099 0.000 1.141 47 T CB 0.625 69.533 68.868 0.066 0.000 0.905 47 T HN 0.881 nan 8.240 nan 0.000 0.535 48 I N 0.101 120.770 120.570 0.165 0.000 3.939 48 I HA 0.552 4.725 4.170 0.004 0.000 0.313 48 I C -0.011 176.222 176.117 0.194 0.000 1.274 48 I CA -0.062 61.325 61.300 0.145 0.000 1.301 48 I CB 0.485 38.462 38.000 -0.037 0.000 1.105 48 I HN 0.445 nan 8.210 nan 0.000 0.427 49 F N 2.043 122.044 119.950 0.084 0.000 2.615 49 F HA 0.707 5.234 4.527 0.001 0.000 0.312 49 F C -2.056 173.827 175.800 0.138 0.000 1.119 49 F CA -1.043 57.017 58.000 0.099 0.000 0.979 49 F CB 2.088 41.142 39.000 0.090 0.000 1.266 49 F HN -0.080 nan 8.300 nan 0.000 0.444 50 L N 6.038 126.858 121.223 -0.672 0.000 2.431 50 L HA 0.643 4.985 4.340 0.004 0.000 0.266 50 L C -1.509 174.919 176.870 -0.737 0.000 0.978 50 L CA -0.479 54.096 54.840 -0.440 0.000 0.822 50 L CB 1.960 43.933 42.059 -0.143 0.000 1.310 50 L HN 0.767 nan 8.230 nan 0.000 0.409 51 R N 3.223 123.530 120.500 -0.322 0.000 2.393 51 R HA 0.600 4.943 4.340 0.004 0.000 0.315 51 R C -1.464 174.835 176.300 -0.002 0.000 0.952 51 R CA -0.359 55.672 56.100 -0.116 0.000 0.842 51 R CB 0.922 31.315 30.300 0.155 0.000 1.163 51 R HN 0.879 nan 8.270 nan 0.000 0.450 52 D N 1.523 121.942 120.400 0.031 0.000 2.904 52 D HA 0.062 4.705 4.640 0.004 0.000 0.290 52 D C 0.538 176.865 176.300 0.046 0.000 1.180 52 D CA -0.292 53.731 54.000 0.039 0.000 1.065 52 D CB 0.198 41.017 40.800 0.033 0.000 1.386 52 D HN 0.304 nan 8.370 nan 0.000 0.599 53 S N -0.965 114.759 115.700 0.040 0.000 2.469 53 S HA -0.125 4.347 4.470 0.004 0.000 0.238 53 S C 1.497 176.122 174.600 0.042 0.000 0.998 53 S CA 1.208 59.428 58.200 0.034 0.000 0.957 53 S CB -0.886 62.329 63.200 0.024 0.000 0.764 53 S HN 0.586 nan 8.310 nan 0.000 0.514 54 S N 0.166 115.916 115.700 0.084 0.000 2.556 54 S HA 0.574 5.046 4.470 0.004 0.000 0.216 54 S C 1.154 175.760 174.600 0.010 0.000 0.970 54 S CA 0.074 58.327 58.200 0.089 0.000 0.912 54 S CB -0.462 62.834 63.200 0.161 0.000 0.790 54 S HN 1.350 nan 8.310 nan 0.000 0.504 55 G N 1.134 109.905 108.800 -0.047 0.000 2.445 55 G HA2 -0.090 3.872 3.960 0.004 0.000 0.212 55 G HA3 -0.090 3.872 3.960 0.004 0.000 0.212 55 G C -1.793 172.844 174.900 -0.437 0.000 1.217 55 G CA -0.322 44.667 45.100 -0.185 0.000 1.002 55 G HN 0.384 nan 8.290 nan 0.000 0.574 56 D N 1.467 121.566 120.400 -0.502 0.000 2.175 56 D HA 0.659 5.302 4.640 0.004 0.000 0.248 56 D C -0.188 175.622 176.300 -0.816 0.000 1.047 56 D CA 0.072 53.749 54.000 -0.538 0.000 0.883 56 D CB 0.732 41.480 40.800 -0.086 0.000 1.180 56 D HN 0.467 nan 8.370 nan 0.000 0.438 57 H N 1.797 120.648 119.070 -0.366 0.000 3.013 57 H HA 0.356 4.914 4.556 0.004 0.000 0.326 57 H C -0.266 174.949 175.328 -0.188 0.000 0.973 57 H CA -0.415 55.504 56.048 -0.215 0.000 1.369 57 H CB 1.007 30.654 29.762 -0.190 0.000 1.598 57 H HN 0.231 nan 8.280 nan 0.000 0.518 58 I N 2.977 123.577 120.570 0.050 0.000 2.342 58 I HA 0.039 4.212 4.170 0.004 0.000 0.291 58 I C 1.002 177.194 176.117 0.125 0.000 1.010 58 I CA -0.327 61.045 61.300 0.119 0.000 1.308 58 I CB 1.468 39.546 38.000 0.129 0.000 1.400 58 I HN 0.443 nan 8.210 nan 0.000 0.488 59 Q N 4.965 124.857 119.800 0.154 0.000 2.282 59 Q HA 0.206 4.549 4.340 0.004 0.000 0.206 59 Q C -0.451 175.637 176.000 0.148 0.000 0.878 59 Q CA 0.351 56.230 55.803 0.127 0.000 0.944 59 Q CB 0.789 29.593 28.738 0.110 0.000 1.100 59 Q HN 0.656 nan 8.270 nan 0.000 0.509 60 Q N -1.185 118.746 119.800 0.218 0.000 2.331 60 Q HA 0.575 4.918 4.340 0.004 0.000 0.272 60 Q C -0.021 176.033 176.000 0.089 0.000 1.062 60 Q CA -0.232 55.657 55.803 0.144 0.000 0.806 60 Q CB 1.796 30.621 28.738 0.146 0.000 1.312 60 Q HN 0.004 nan 8.270 nan 0.000 0.431 61 A N 2.474 125.305 122.820 0.019 0.000 1.978 61 A HA -0.231 4.092 4.320 0.004 0.000 0.220 61 A C 1.797 179.356 177.584 -0.043 0.000 1.170 61 A CA 1.872 53.910 52.037 0.002 0.000 0.636 61 A CB -0.415 18.581 19.000 -0.006 0.000 0.810 61 A HN 0.786 nan 8.150 nan 0.000 0.448 62 K N -1.884 118.427 120.400 -0.148 0.000 2.442 62 K HA -0.126 4.196 4.320 0.004 0.000 0.198 62 K C 0.977 177.420 176.600 -0.263 0.000 1.042 62 K CA 1.447 57.590 56.287 -0.239 0.000 0.958 62 K CB -0.380 31.906 32.500 -0.356 0.000 0.766 62 K HN 0.496 nan 8.250 nan 0.000 0.474 63 Y N 1.324 121.635 120.300 0.019 0.000 2.478 63 Y HA 0.184 4.736 4.550 0.003 0.000 0.261 63 Y C 0.570 176.454 175.900 -0.025 0.000 1.127 63 Y CA -0.339 57.763 58.100 0.003 0.000 1.288 63 Y CB 0.234 38.706 38.460 0.020 0.000 1.084 63 Y HN -0.000 nan 8.280 nan 0.000 0.530 64 Q N 0.962 120.827 119.800 0.108 0.000 2.300 64 Q HA 0.279 4.622 4.340 0.004 0.000 0.262 64 Q C 0.932 176.955 176.000 0.039 0.000 1.109 64 Q CA 0.969 56.805 55.803 0.056 0.000 0.905 64 Q CB 0.519 29.285 28.738 0.048 0.000 1.280 64 Q HN 0.712 nan 8.270 nan 0.000 0.426 65 G N 3.348 112.161 108.800 0.021 0.000 2.184 65 G HA2 -0.230 3.732 3.960 0.004 0.000 0.206 65 G HA3 -0.230 3.732 3.960 0.004 0.000 0.206 65 G C 0.759 175.723 174.900 0.107 0.000 0.995 65 G CA -0.141 45.002 45.100 0.072 0.000 0.651 65 G HN 0.574 nan 8.290 nan 0.000 0.511 66 R N -0.952 119.582 120.500 0.056 0.000 2.521 66 R HA 0.431 4.773 4.340 0.004 0.000 0.289 66 R C 0.271 176.593 176.300 0.037 0.000 0.936 66 R CA -0.020 56.131 56.100 0.085 0.000 1.089 66 R CB 1.061 31.428 30.300 0.112 0.000 1.348 66 R HN 0.387 nan 8.270 nan 0.000 0.536 67 L N 1.748 122.876 121.223 -0.159 0.000 2.406 67 L HA 0.475 4.818 4.340 0.004 0.000 0.272 67 L C -1.292 175.232 176.870 -0.577 0.000 0.980 67 L CA -0.624 54.070 54.840 -0.244 0.000 0.831 67 L CB 1.457 43.401 42.059 -0.190 0.000 1.253 67 L HN 0.061 nan 8.230 nan 0.000 0.406 68 H N 3.356 122.330 119.070 -0.159 0.000 2.946 68 H HA 0.583 5.138 4.556 -0.001 0.000 0.365 68 H C -1.325 173.816 175.328 -0.311 0.000 1.197 68 H CA -0.800 55.160 56.048 -0.146 0.000 1.131 68 H CB 2.675 32.407 29.762 -0.050 0.000 1.849 68 H HN 0.310 nan 8.280 nan 0.000 0.555 69 V N 1.345 121.154 119.914 -0.175 0.000 2.588 69 V HA 0.135 4.257 4.120 0.004 0.000 0.304 69 V C 0.223 176.326 176.094 0.016 0.000 1.042 69 V CA -0.728 61.403 62.300 -0.283 0.000 0.877 69 V CB 1.907 33.299 31.823 -0.718 0.000 0.996 69 V HN 0.784 nan 8.190 nan 0.000 0.425 70 S N 2.580 118.276 115.700 -0.007 0.000 2.563 70 S HA 0.110 4.583 4.470 0.004 0.000 0.284 70 S C 0.656 175.311 174.600 0.092 0.000 1.331 70 S CA 0.587 58.783 58.200 -0.007 0.000 1.047 70 S CB 0.093 63.268 63.200 -0.042 0.000 0.859 70 S HN 1.139 nan 8.310 nan 0.000 0.514 71 H N -0.229 118.852 119.070 0.019 0.000 3.838 71 H HA 0.371 4.929 4.556 0.004 0.000 0.255 71 H C 1.160 176.500 175.328 0.021 0.000 1.074 71 H CA -0.379 55.691 56.048 0.036 0.000 1.143 71 H CB -0.158 29.637 29.762 0.054 0.000 1.479 71 H HN 0.398 nan 8.280 nan 0.000 0.644 72 K N 1.134 121.357 120.400 -0.294 0.000 2.057 72 K HA 0.062 4.384 4.320 0.004 0.000 0.206 72 K C -0.022 176.547 176.600 -0.052 0.000 1.050 72 K CA 1.189 57.393 56.287 -0.138 0.000 0.935 72 K CB 0.328 32.703 32.500 -0.209 0.000 0.715 72 K HN 0.061 nan 8.250 nan 0.000 0.439 73 V N 3.641 123.514 119.914 -0.069 0.000 2.383 73 V HA 0.141 4.263 4.120 0.004 0.000 0.275 73 V C -2.343 173.721 176.094 -0.050 0.000 1.036 73 V CA -2.031 60.237 62.300 -0.053 0.000 0.889 73 V CB 0.995 32.779 31.823 -0.066 0.000 0.985 73 V HN 0.077 nan 8.190 nan 0.000 0.459 74 P HA 0.236 nan 4.420 nan 0.000 0.264 74 P C 0.970 178.154 177.300 -0.193 0.000 1.193 74 P CA 1.165 64.234 63.100 -0.051 0.000 0.763 74 P CB 0.623 32.322 31.700 -0.003 0.000 0.810 75 G N 1.818 110.394 108.800 -0.372 0.000 2.199 75 G HA2 -0.208 3.755 3.960 0.004 0.000 0.254 75 G HA3 -0.208 3.755 3.960 0.004 0.000 0.254 75 G C -0.003 174.616 174.900 -0.469 0.000 0.982 75 G CA 0.017 44.551 45.100 -0.944 0.000 0.632 75 G HN 0.647 nan 8.290 nan 0.000 0.529 76 D N 0.693 120.984 120.400 -0.181 0.000 2.427 76 D HA 0.505 5.148 4.640 0.004 0.000 0.226 76 D C 0.965 177.284 176.300 0.032 0.000 1.076 76 D CA 0.101 54.069 54.000 -0.054 0.000 0.849 76 D CB 1.168 41.936 40.800 -0.053 0.000 1.052 76 D HN 0.734 nan 8.370 nan 0.000 0.515 77 V N 1.292 121.275 119.914 0.115 0.000 2.854 77 V HA 0.389 4.511 4.120 0.004 0.000 0.366 77 V C 0.359 176.635 176.094 0.303 0.000 1.322 77 V CA -0.741 61.677 62.300 0.197 0.000 1.243 77 V CB -0.223 31.737 31.823 0.228 0.000 1.337 77 V HN 0.279 nan 8.190 nan 0.000 0.585 78 S N 1.994 117.802 115.700 0.179 0.000 2.568 78 S HA 0.492 4.965 4.470 0.004 0.000 0.282 78 S C -0.276 174.261 174.600 -0.105 0.000 1.338 78 S CA -0.008 58.277 58.200 0.141 0.000 1.045 78 S CB 1.405 64.621 63.200 0.028 0.000 0.873 78 S HN 0.627 nan 8.310 nan 0.000 0.516 79 L N 3.100 124.037 121.223 -0.476 0.000 2.276 79 L HA 0.347 4.689 4.340 0.004 0.000 0.286 79 L C -0.506 176.037 176.870 -0.545 0.000 1.061 79 L CA 0.145 54.447 54.840 -0.896 0.000 0.807 79 L CB 0.858 41.801 42.059 -1.860 0.000 1.177 79 L HN 0.599 nan 8.230 nan 0.000 0.429 80 Q N 5.099 124.667 119.800 -0.386 0.000 2.372 80 Q HA 0.517 4.860 4.340 0.004 0.000 0.259 80 Q C -1.327 174.560 176.000 -0.188 0.000 0.993 80 Q CA -0.558 55.111 55.803 -0.224 0.000 0.854 80 Q CB 2.066 30.739 28.738 -0.110 0.000 1.231 80 Q HN 0.467 nan 8.270 nan 0.000 0.462 81 L N 2.393 123.506 121.223 -0.183 0.000 2.322 81 L HA 0.558 4.901 4.340 0.004 0.000 0.281 81 L C -0.514 176.328 176.870 -0.046 0.000 1.014 81 L CA -0.030 54.741 54.840 -0.116 0.000 0.815 81 L CB 1.890 43.855 42.059 -0.156 0.000 1.247 81 L HN 0.717 nan 8.230 nan 0.000 0.421 82 S N 1.087 116.790 115.700 0.006 0.000 2.621 82 S HA 0.663 5.136 4.470 0.004 0.000 0.302 82 S C -0.254 174.352 174.600 0.010 0.000 1.093 82 S CA -0.202 58.002 58.200 0.006 0.000 1.017 82 S CB 1.355 64.568 63.200 0.022 0.000 1.077 82 S HN 0.729 nan 8.310 nan 0.000 0.517 83 T N 1.373 115.918 114.554 -0.015 0.000 3.357 83 T HA -0.141 4.211 4.350 0.004 0.000 0.422 83 T C 0.049 174.748 174.700 -0.002 0.000 0.768 83 T CA 0.350 62.429 62.100 -0.035 0.000 2.153 83 T CB -1.964 66.880 68.868 -0.040 0.000 1.688 83 T HN 0.630 nan 8.240 nan 0.000 0.659 84 L N 1.651 122.883 121.223 0.015 0.000 2.499 84 L HA 0.138 4.481 4.340 0.004 0.000 0.273 84 L C 1.129 178.099 176.870 0.166 0.000 1.195 84 L CA 0.290 55.181 54.840 0.085 0.000 0.882 84 L CB 0.290 42.407 42.059 0.095 0.000 1.133 84 L HN 0.380 nan 8.230 nan 0.000 0.483 85 E N 2.878 123.193 120.200 0.191 0.000 2.248 85 E HA 0.190 4.542 4.350 0.004 0.000 0.272 85 E C 0.727 177.476 176.600 0.248 0.000 1.008 85 E CA -0.752 55.804 56.400 0.260 0.000 0.856 85 E CB 1.518 31.314 29.700 0.160 0.000 1.120 85 E HN 0.514 nan 8.360 nan 0.000 0.397 86 M N 0.863 120.593 119.600 0.216 0.000 2.144 86 M HA -0.152 4.330 4.480 0.004 0.000 0.260 86 M C 0.724 177.058 176.300 0.057 0.000 1.067 86 M CA 1.513 56.840 55.300 0.044 0.000 1.095 86 M CB -0.712 31.837 32.600 -0.085 0.000 1.365 86 M HN 0.347 nan 8.290 nan 0.000 0.406 87 D N 0.373 120.819 120.400 0.076 0.000 2.378 87 D HA -0.069 4.574 4.640 0.004 0.000 0.227 87 D C 1.119 177.481 176.300 0.102 0.000 1.012 87 D CA 0.542 54.582 54.000 0.066 0.000 0.905 87 D CB -0.226 40.604 40.800 0.050 0.000 0.895 87 D HN 0.325 nan 8.370 nan 0.000 0.532 88 D N 0.213 120.700 120.400 0.145 0.000 2.347 88 D HA -0.064 4.579 4.640 0.004 0.000 0.215 88 D C 0.968 177.410 176.300 0.237 0.000 0.976 88 D CA 0.105 54.241 54.000 0.226 0.000 0.884 88 D CB 0.097 41.034 40.800 0.229 0.000 0.915 88 D HN 0.176 nan 8.370 nan 0.000 0.526 89 R N 1.173 121.756 120.500 0.138 0.000 2.446 89 R HA 0.166 4.509 4.340 0.004 0.000 0.314 89 R C -0.353 175.994 176.300 0.077 0.000 1.003 89 R CA 0.476 56.636 56.100 0.101 0.000 1.018 89 R CB 0.249 30.572 30.300 0.038 0.000 0.945 89 R HN -0.102 nan 8.270 nan 0.000 0.419 90 S N 2.163 117.913 115.700 0.082 0.000 2.663 90 S HA 0.170 4.643 4.470 0.004 0.000 0.264 90 S C -1.921 172.624 174.600 -0.092 0.000 1.112 90 S CA -0.840 57.335 58.200 -0.043 0.000 0.823 90 S CB 0.557 63.656 63.200 -0.169 0.000 1.111 90 S HN 0.799 nan 8.310 nan 0.000 0.476 91 H N 0.503 119.575 119.070 0.003 0.000 2.562 91 H HA 0.506 5.065 4.556 0.004 0.000 0.314 91 H C -1.143 174.172 175.328 -0.022 0.000 1.079 91 H CA 0.233 56.325 56.048 0.072 0.000 1.349 91 H CB 0.520 30.313 29.762 0.051 0.000 1.432 91 H HN 0.388 nan 8.280 nan 0.000 0.479 92 Y N 1.186 121.625 120.300 0.232 0.000 2.446 92 Y HA 0.382 4.933 4.550 0.003 0.000 0.338 92 Y C 0.257 176.311 175.900 0.256 0.000 1.055 92 Y CA -0.823 57.440 58.100 0.271 0.000 1.101 92 Y CB 1.903 40.565 38.460 0.337 0.000 1.221 92 Y HN 0.510 nan 8.280 nan 0.000 0.460 93 T N 2.029 116.776 114.554 0.322 0.000 2.792 93 T HA 0.245 4.598 4.350 0.004 0.000 0.280 93 T C -1.103 173.470 174.700 -0.211 0.000 0.990 93 T CA -0.536 61.608 62.100 0.073 0.000 0.960 93 T CB 0.792 69.678 68.868 0.029 0.000 0.939 93 T HN 0.748 nan 8.240 nan 0.000 0.439 94 c N 4.144 122.391 118.600 -0.588 0.000 2.307 94 c HA 0.595 5.168 4.570 0.004 0.000 0.340 94 c C 0.105 173.896 174.090 -0.498 0.000 1.275 94 c CA -0.388 55.286 56.329 -1.092 0.000 1.811 94 c CB -0.833 40.946 42.510 -1.218 0.000 2.372 94 c HN 0.983 nan 8.230 nan 0.000 0.531 95 E N 4.589 124.536 120.200 -0.421 0.000 2.218 95 E HA 0.636 4.989 4.350 0.004 0.000 0.263 95 E C -1.605 174.825 176.600 -0.283 0.000 0.879 95 E CA -0.394 55.855 56.400 -0.253 0.000 0.762 95 E CB 1.790 31.393 29.700 -0.163 0.000 1.166 95 E HN 0.614 nan 8.360 nan 0.000 0.415 96 V N 3.118 122.820 119.914 -0.353 0.000 2.604 96 V HA 0.461 4.583 4.120 0.004 0.000 0.305 96 V C -0.268 175.385 176.094 -0.736 0.000 1.043 96 V CA -0.671 61.248 62.300 -0.635 0.000 0.888 96 V CB 2.117 33.366 31.823 -0.957 0.000 0.995 96 V HN 0.723 nan 8.190 nan 0.000 0.429 97 T N 3.987 118.140 114.554 -0.667 0.000 2.807 97 T HA 0.545 4.898 4.350 0.004 0.000 0.279 97 T C -1.003 173.434 174.700 -0.438 0.000 0.993 97 T CA -0.313 61.559 62.100 -0.380 0.000 0.970 97 T CB 0.938 69.705 68.868 -0.170 0.000 0.950 97 T HN 0.584 nan 8.240 nan 0.000 0.441 98 W N 1.598 122.900 121.300 0.003 0.000 2.761 98 W HA 0.387 5.051 4.660 0.006 0.000 0.340 98 W C 0.062 176.613 176.519 0.053 0.000 1.072 98 W CA -0.894 56.484 57.345 0.056 0.000 1.215 98 W CB 1.410 30.958 29.460 0.147 0.000 1.420 98 W HN 0.358 nan 8.180 nan 0.000 0.519 99 Q N 1.513 121.469 119.800 0.259 0.000 2.288 99 Q HA 0.223 4.566 4.340 0.004 0.000 0.254 99 Q C 0.570 176.578 176.000 0.013 0.000 0.932 99 Q CA 0.324 56.196 55.803 0.115 0.000 0.902 99 Q CB 1.962 30.738 28.738 0.064 0.000 1.203 99 Q HN 0.503 nan 8.270 nan 0.000 0.415 100 T N -1.193 113.274 114.554 -0.145 0.000 2.936 100 T HA 0.373 4.725 4.350 0.004 0.000 0.282 100 T C -1.947 172.510 174.700 -0.406 0.000 1.003 100 T CA -1.993 59.790 62.100 -0.529 0.000 1.005 100 T CB 1.211 69.860 68.868 -0.365 0.000 1.097 100 T HN 0.180 nan 8.240 nan 0.000 0.532 101 P HA -0.031 nan 4.420 nan 0.000 0.217 101 P C 0.707 177.918 177.300 -0.148 0.000 1.148 101 P CA 0.955 63.904 63.100 -0.252 0.000 0.828 101 P CB 0.009 31.578 31.700 -0.219 0.000 0.783 102 D N -2.228 118.089 120.400 -0.139 0.000 2.349 102 D HA 0.103 4.746 4.640 0.004 0.000 0.224 102 D C 1.647 177.911 176.300 -0.060 0.000 1.029 102 D CA 1.057 55.010 54.000 -0.078 0.000 0.879 102 D CB -0.173 40.592 40.800 -0.058 0.000 0.906 102 D HN 0.174 nan 8.370 nan 0.000 0.528 103 G N 1.333 110.090 108.800 -0.072 0.000 2.195 103 G HA2 -0.289 3.673 3.960 0.004 0.000 0.246 103 G HA3 -0.289 3.673 3.960 0.004 0.000 0.246 103 G C 0.315 175.200 174.900 -0.026 0.000 0.984 103 G CA 0.238 45.313 45.100 -0.042 0.000 0.633 103 G HN 0.550 nan 8.290 nan 0.000 0.525 104 N N -0.337 118.347 118.700 -0.027 0.000 2.347 104 N HA 0.562 5.305 4.740 0.004 0.000 0.253 104 N C -0.030 175.491 175.510 0.018 0.000 1.274 104 N CA -0.405 52.643 53.050 -0.002 0.000 0.941 104 N CB 0.537 39.025 38.487 0.002 0.000 1.200 104 N HN 0.408 nan 8.380 nan 0.000 0.514 105 Q N -0.401 119.424 119.800 0.042 0.000 2.365 105 Q HA 0.529 4.872 4.340 0.004 0.000 0.269 105 Q C -1.182 174.881 176.000 0.105 0.000 1.061 105 Q CA -1.183 54.668 55.803 0.081 0.000 0.816 105 Q CB 2.549 31.324 28.738 0.061 0.000 1.325 105 Q HN 0.588 nan 8.270 nan 0.000 0.446 106 V N -1.178 118.846 119.914 0.182 0.000 2.823 106 V HA 0.810 4.933 4.120 0.004 0.000 0.312 106 V C -0.704 175.542 176.094 0.254 0.000 1.072 106 V CA -0.758 61.658 62.300 0.193 0.000 0.937 106 V CB 1.893 33.834 31.823 0.197 0.000 1.013 106 V HN 0.488 nan 8.190 nan 0.000 0.430 107 V N 4.161 124.177 119.914 0.169 0.000 2.604 107 V HA 0.771 4.894 4.120 0.004 0.000 0.305 107 V C -0.304 175.874 176.094 0.140 0.000 1.043 107 V CA -0.642 61.729 62.300 0.118 0.000 0.888 107 V CB 1.945 33.785 31.823 0.029 0.000 0.995 107 V HN 0.992 nan 8.190 nan 0.000 0.429 108 R N 2.637 123.229 120.500 0.152 0.000 2.744 108 R HA 0.690 5.032 4.340 0.004 0.000 0.279 108 R C -1.461 174.846 176.300 0.012 0.000 0.977 108 R CA -0.671 55.499 56.100 0.115 0.000 0.906 108 R CB 2.496 32.926 30.300 0.218 0.000 1.197 108 R HN 1.021 nan 8.270 nan 0.000 0.463 109 D N -0.094 120.302 120.400 -0.006 0.000 2.559 109 D HA 0.537 5.180 4.640 0.004 0.000 0.250 109 D C -0.893 175.387 176.300 -0.033 0.000 1.135 109 D CA -0.737 53.232 54.000 -0.052 0.000 0.955 109 D CB 1.926 42.687 40.800 -0.065 0.000 1.442 109 D HN 0.183 nan 8.370 nan 0.000 0.471 110 K N 0.076 120.442 120.400 -0.057 0.000 2.546 110 K HA 0.481 4.803 4.320 0.004 0.000 0.264 110 K C -1.076 175.523 176.600 -0.001 0.000 0.937 110 K CA -0.727 55.550 56.287 -0.016 0.000 0.833 110 K CB 2.350 34.852 32.500 0.003 0.000 1.378 110 K HN 0.450 nan 8.250 nan 0.000 0.432 111 I N 0.909 121.510 120.570 0.052 0.000 2.460 111 I HA 0.329 4.501 4.170 0.004 0.000 0.298 111 I C 0.169 176.392 176.117 0.178 0.000 0.989 111 I CA -0.532 60.841 61.300 0.121 0.000 1.173 111 I CB 2.068 40.129 38.000 0.101 0.000 1.338 111 I HN 0.462 nan 8.210 nan 0.000 0.456 112 T N 4.315 119.027 114.554 0.263 0.000 2.906 112 T HA 0.280 4.632 4.350 0.004 0.000 0.295 112 T C -1.067 173.799 174.700 0.278 0.000 1.061 112 T CA -0.576 61.675 62.100 0.251 0.000 1.000 112 T CB 1.656 70.659 68.868 0.225 0.000 1.103 112 T HN 0.684 nan 8.240 nan 0.000 0.486 113 E N 3.125 123.414 120.200 0.149 0.000 2.156 113 E HA 0.465 4.817 4.350 0.004 0.000 0.279 113 E C -1.200 175.409 176.600 0.014 0.000 0.965 113 E CA -0.805 55.559 56.400 -0.060 0.000 0.789 113 E CB 0.972 30.561 29.700 -0.184 0.000 1.098 113 E HN 0.407 nan 8.360 nan 0.000 0.397 114 L N 5.187 126.447 121.223 0.062 0.000 2.264 114 L HA 0.394 4.737 4.340 0.004 0.000 0.289 114 L C -0.806 176.077 176.870 0.021 0.000 1.044 114 L CA -0.072 54.784 54.840 0.027 0.000 0.807 114 L CB 0.792 42.854 42.059 0.005 0.000 1.192 114 L HN 0.528 nan 8.230 nan 0.000 0.425 115 R N 3.799 124.301 120.500 0.004 0.000 2.532 115 R HA 0.723 5.065 4.340 0.004 0.000 0.295 115 R C -1.257 175.053 176.300 0.018 0.000 0.968 115 R CA -0.917 55.186 56.100 0.005 0.000 0.916 115 R CB 1.963 32.262 30.300 -0.001 0.000 1.124 115 R HN 0.457 nan 8.270 nan 0.000 0.463 116 V N 2.792 122.720 119.914 0.023 0.000 2.378 116 V HA 0.234 4.357 4.120 0.004 0.000 0.288 116 V C -0.319 175.792 176.094 0.029 0.000 1.016 116 V CA -0.688 61.642 62.300 0.049 0.000 0.840 116 V CB 1.381 33.252 31.823 0.080 0.000 0.994 116 V HN 0.688 nan 8.190 nan 0.000 0.431 117 Q N 4.537 124.373 119.800 0.059 0.000 2.290 117 Q HA 0.426 4.768 4.340 0.004 0.000 0.259 117 Q C -0.060 176.000 176.000 0.100 0.000 0.941 117 Q CA -0.636 55.195 55.803 0.046 0.000 0.912 117 Q CB 1.319 30.082 28.738 0.041 0.000 1.244 117 Q HN 0.654 nan 8.270 nan 0.000 0.441 118 K N 0.000 120.430 120.400 0.050 0.000 2.780 118 K HA 0.000 4.322 4.320 0.004 0.000 0.191 118 K CA 0.000 56.364 56.287 0.128 0.000 0.838 118 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 118 K HN 0.000 nan 8.250 nan 0.000 0.543