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 2idg_1_C DATA FIRST_RESID 0 DATA SEQUENCE SXTIGRAKVY ATLSKIFYHL FYDEAIPKDC REIIEKFGEI DFNLRSVLVR DATA SEQUENCE ELRGSVLIKD XPQSLAEVYE SVXKDFYERY GFQASELHAD HIAVELAFXS DATA SEQUENCE KLVEREISLA XQXKEEELYK IRAAQHRFIK AHLQPLVKNL PSAPLLNFVR DATA SEQUENCE DFVREDAKYL YSSLV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.621 174.600 0.035 0.000 1.055 0 S CA 0.000 58.221 58.200 0.035 0.000 1.107 0 S CB 0.000 63.217 63.200 0.028 0.000 0.593 3 I N 2.024 122.631 120.570 0.062 0.000 2.394 3 I HA 0.027 4.198 4.170 0.003 0.000 0.251 3 I C 2.385 178.550 176.117 0.080 0.000 1.136 3 I CA 1.616 62.954 61.300 0.064 0.000 1.425 3 I CB -0.338 37.691 38.000 0.048 0.000 1.079 3 I HN 0.428 nan 8.210 nan 0.000 0.425 4 G N 0.831 109.678 108.800 0.078 0.000 2.480 4 G HA2 -0.289 3.673 3.960 0.003 0.000 0.216 4 G HA3 -0.289 3.673 3.960 0.003 0.000 0.216 4 G C 1.679 176.668 174.900 0.148 0.000 1.200 4 G CA 0.721 45.882 45.100 0.103 0.000 0.782 4 G HN 0.320 nan 8.290 nan 0.000 0.554 5 R N 0.597 121.191 120.500 0.157 0.000 2.113 5 R HA -0.153 4.189 4.340 0.003 0.000 0.244 5 R C 2.970 179.492 176.300 0.369 0.000 1.142 5 R CA 1.492 57.762 56.100 0.284 0.000 0.953 5 R CB -0.518 29.919 30.300 0.228 0.000 0.860 5 R HN 0.380 nan 8.270 nan 0.000 0.438 6 A N 1.180 124.147 122.820 0.245 0.000 1.969 6 A HA -0.188 4.134 4.320 0.003 0.000 0.218 6 A C 2.083 179.776 177.584 0.183 0.000 1.169 6 A CA 1.470 53.636 52.037 0.216 0.000 0.635 6 A CB -0.307 18.758 19.000 0.109 0.000 0.810 6 A HN 0.274 nan 8.150 nan 0.000 0.445 7 K N -0.200 120.281 120.400 0.134 0.000 2.025 7 K HA -0.076 4.246 4.320 0.003 0.000 0.207 7 K C 1.769 178.411 176.600 0.071 0.000 1.049 7 K CA 1.583 57.927 56.287 0.094 0.000 0.933 7 K CB -0.308 32.241 32.500 0.081 0.000 0.714 7 K HN 0.172 nan 8.250 nan 0.000 0.438 8 V N 0.791 120.718 119.914 0.023 0.000 2.287 8 V HA -0.283 3.839 4.120 0.003 0.000 0.248 8 V C 2.074 178.057 176.094 -0.185 0.000 1.053 8 V CA 1.920 64.099 62.300 -0.202 0.000 1.027 8 V CB -0.725 30.748 31.823 -0.583 0.000 0.646 8 V HN 0.336 nan 8.190 nan 0.000 0.447 9 Y N 0.452 120.768 120.300 0.027 0.000 2.181 9 Y HA -0.189 4.362 4.550 0.003 0.000 0.288 9 Y C 2.560 178.514 175.900 0.090 0.000 1.146 9 Y CA 1.542 59.713 58.100 0.118 0.000 1.164 9 Y CB -0.662 37.894 38.460 0.160 0.000 0.982 9 Y HN 0.197 nan 8.280 nan 0.000 0.515 10 A N -0.354 122.598 122.820 0.219 0.000 1.902 10 A HA -0.203 4.119 4.320 0.003 0.000 0.217 10 A C 2.243 179.895 177.584 0.112 0.000 1.181 10 A CA 2.303 54.423 52.037 0.140 0.000 0.623 10 A CB -1.255 17.802 19.000 0.094 0.000 0.818 10 A HN 0.424 nan 8.150 nan 0.000 0.443 11 T N 0.675 115.277 114.554 0.080 0.000 2.674 11 T HA -0.119 4.233 4.350 0.003 0.000 0.265 11 T C 1.845 176.590 174.700 0.075 0.000 1.039 11 T CA 1.513 63.642 62.100 0.050 0.000 1.150 11 T CB -0.477 68.400 68.868 0.014 0.000 0.864 11 T HN 0.354 nan 8.240 nan 0.000 0.427 12 L N 0.892 122.175 121.223 0.101 0.000 2.042 12 L HA -0.160 4.181 4.340 0.003 0.000 0.210 12 L C 2.920 180.016 176.870 0.375 0.000 1.076 12 L CA 1.254 56.219 54.840 0.207 0.000 0.749 12 L CB -0.679 41.533 42.059 0.255 0.000 0.893 12 L HN 0.300 nan 8.230 nan 0.000 0.432 13 S N -0.050 115.847 115.700 0.330 0.000 2.353 13 S HA -0.258 4.213 4.470 0.003 0.000 0.222 13 S C 2.401 177.178 174.600 0.294 0.000 1.035 13 S CA 2.068 60.476 58.200 0.346 0.000 1.025 13 S CB -0.129 63.224 63.200 0.254 0.000 0.902 13 S HN 0.415 nan 8.310 nan 0.000 0.440 14 K N 1.073 121.569 120.400 0.160 0.000 2.057 14 K HA 0.026 4.347 4.320 0.003 0.000 0.207 14 K C 1.974 178.651 176.600 0.129 0.000 1.049 14 K CA 1.673 57.995 56.287 0.057 0.000 0.931 14 K CB -1.297 31.206 32.500 0.005 0.000 0.714 14 K HN 0.635 nan 8.250 nan 0.000 0.440 15 I N -0.787 119.862 120.570 0.131 0.000 2.127 15 I HA -0.221 3.951 4.170 0.003 0.000 0.241 15 I C 2.499 178.685 176.117 0.114 0.000 1.075 15 I CA 1.794 63.124 61.300 0.050 0.000 1.334 15 I CB -0.287 37.614 38.000 -0.165 0.000 1.040 15 I HN 0.326 nan 8.210 nan 0.000 0.405 16 F N -0.672 119.423 119.950 0.240 0.000 2.216 16 F HA -0.269 4.260 4.527 0.003 0.000 0.300 16 F C 2.465 178.450 175.800 0.307 0.000 1.085 16 F CA 1.515 59.689 58.000 0.290 0.000 1.326 16 F CB -0.546 38.646 39.000 0.320 0.000 1.027 16 F HN 0.036 nan 8.300 nan 0.000 0.497 17 Y N -0.013 120.469 120.300 0.303 0.000 2.145 17 Y HA -0.307 4.245 4.550 0.003 0.000 0.286 17 Y C 2.840 178.864 175.900 0.207 0.000 1.145 17 Y CA 1.786 59.977 58.100 0.151 0.000 1.148 17 Y CB -0.452 37.999 38.460 -0.014 0.000 0.981 17 Y HN 0.001 nan 8.280 nan 0.000 0.507 18 H N 0.177 119.523 119.070 0.460 0.000 2.319 18 H HA -0.208 4.349 4.556 0.003 0.000 0.297 18 H C 2.379 177.867 175.328 0.266 0.000 1.097 18 H CA 2.120 58.359 56.048 0.319 0.000 1.285 18 H CB -0.632 29.217 29.762 0.146 0.000 1.368 18 H HN 0.398 nan 8.280 nan 0.000 0.495 19 L N -0.493 120.936 121.223 0.343 0.000 2.083 19 L HA -0.179 4.163 4.340 0.003 0.000 0.209 19 L C 2.518 179.523 176.870 0.224 0.000 1.083 19 L CA 0.826 55.814 54.840 0.247 0.000 0.752 19 L CB -0.576 41.609 42.059 0.211 0.000 0.899 19 L HN 0.104 nan 8.230 nan 0.000 0.433 20 F N -0.051 119.943 119.950 0.073 0.000 2.147 20 F HA -0.311 4.218 4.527 0.003 0.000 0.301 20 F C 1.712 177.321 175.800 -0.318 0.000 1.084 20 F CA 1.706 59.608 58.000 -0.165 0.000 1.268 20 F CB -0.070 38.691 39.000 -0.398 0.000 1.009 20 F HN 0.015 nan 8.300 nan 0.000 0.486 21 Y N -0.049 120.378 120.300 0.211 0.000 2.524 21 Y HA 0.150 4.701 4.550 0.003 0.000 0.266 21 Y C 0.517 176.471 175.900 0.089 0.000 1.180 21 Y CA -0.202 57.980 58.100 0.137 0.000 1.244 21 Y CB -0.215 38.341 38.460 0.161 0.000 1.125 21 Y HN -0.016 nan 8.280 nan 0.000 0.524 22 D N 0.812 121.314 120.400 0.171 0.000 2.945 22 D HA -0.209 4.433 4.640 0.003 0.000 0.225 22 D C -0.559 175.821 176.300 0.134 0.000 1.158 22 D CA 0.865 54.937 54.000 0.119 0.000 0.805 22 D CB -1.127 39.715 40.800 0.070 0.000 1.098 22 D HN 0.526 nan 8.370 nan 0.000 0.426 23 E N 0.151 120.468 120.200 0.195 0.000 2.316 23 E HA 0.478 4.830 4.350 0.003 0.000 0.275 23 E C 0.636 177.265 176.600 0.048 0.000 1.029 23 E CA -0.232 56.251 56.400 0.139 0.000 0.871 23 E CB 0.811 30.648 29.700 0.227 0.000 1.022 23 E HN 0.279 nan 8.360 nan 0.000 0.418 24 A N 3.231 126.040 122.820 -0.019 0.000 2.565 24 A HA 0.002 4.324 4.320 0.003 0.000 0.237 24 A C 0.051 177.516 177.584 -0.198 0.000 1.053 24 A CA -0.191 51.801 52.037 -0.074 0.000 0.755 24 A CB -0.098 18.863 19.000 -0.065 0.000 0.980 24 A HN 0.582 nan 8.150 nan 0.000 0.506 25 I N 5.381 125.821 120.570 -0.216 0.000 2.322 25 I HA 0.324 4.495 4.170 0.003 0.000 0.292 25 I C -1.859 174.048 176.117 -0.350 0.000 1.060 25 I CA -2.662 58.425 61.300 -0.355 0.000 1.309 25 I CB 0.530 38.282 38.000 -0.414 0.000 1.415 25 I HN 0.448 nan 8.210 nan 0.000 0.492 26 P HA 0.041 nan 4.420 nan 0.000 0.263 26 P C 0.622 177.811 177.300 -0.184 0.000 1.175 26 P CA 0.283 63.240 63.100 -0.239 0.000 0.761 26 P CB 0.234 31.805 31.700 -0.215 0.000 0.794 27 K N 2.519 122.843 120.400 -0.127 0.000 2.089 27 K HA -0.266 4.056 4.320 0.003 0.000 0.210 27 K C 2.000 178.554 176.600 -0.077 0.000 1.048 27 K CA 2.941 59.173 56.287 -0.092 0.000 0.926 27 K CB -2.121 30.344 32.500 -0.059 0.000 0.714 27 K HN 0.660 nan 8.250 nan 0.000 0.448 28 D N 0.108 120.469 120.400 -0.066 0.000 2.123 28 D HA -0.169 4.472 4.640 0.003 0.000 0.196 28 D C 2.253 178.524 176.300 -0.048 0.000 0.992 28 D CA 1.777 55.750 54.000 -0.045 0.000 0.833 28 D CB -1.056 39.726 40.800 -0.031 0.000 0.954 28 D HN 0.662 nan 8.370 nan 0.000 0.455 29 C N 0.017 119.270 119.300 -0.078 0.000 2.466 29 C HA 0.073 4.535 4.460 0.003 0.000 0.278 29 C C 2.762 177.672 174.990 -0.134 0.000 1.288 29 C CA 0.663 59.622 59.018 -0.099 0.000 1.722 29 C CB -0.907 26.757 27.740 -0.127 0.000 2.017 29 C HN 0.513 nan 8.230 nan 0.000 0.488 30 R N 1.295 121.674 120.500 -0.203 0.000 2.097 30 R HA -0.189 4.153 4.340 0.003 0.000 0.236 30 R C 2.157 178.480 176.300 0.037 0.000 1.135 30 R CA 1.829 57.862 56.100 -0.112 0.000 0.934 30 R CB -0.511 29.745 30.300 -0.072 0.000 0.846 30 R HN 0.660 nan 8.270 nan 0.000 0.431 31 E N 0.528 120.727 120.200 -0.001 0.000 2.049 31 E HA -0.237 4.114 4.350 0.003 0.000 0.198 31 E C 2.116 178.726 176.600 0.017 0.000 1.007 31 E CA 1.593 57.998 56.400 0.008 0.000 0.809 31 E CB -0.278 29.416 29.700 -0.011 0.000 0.749 31 E HN 0.327 nan 8.360 nan 0.000 0.450 32 I N 0.930 121.512 120.570 0.018 0.000 2.118 32 I HA -0.301 3.871 4.170 0.003 0.000 0.241 32 I C 2.288 178.483 176.117 0.131 0.000 1.070 32 I CA 0.896 62.227 61.300 0.052 0.000 1.327 32 I CB -0.220 37.810 38.000 0.050 0.000 1.034 32 I HN 0.162 nan 8.210 nan 0.000 0.405 33 I N 0.346 120.973 120.570 0.095 0.000 2.353 33 I HA -0.192 3.979 4.170 0.003 0.000 0.248 33 I C 2.343 178.512 176.117 0.087 0.000 1.119 33 I CA 1.495 62.820 61.300 0.041 0.000 1.417 33 I CB -1.221 36.710 38.000 -0.116 0.000 1.078 33 I HN 0.332 nan 8.210 nan 0.000 0.421 34 E N 0.760 121.008 120.200 0.080 0.000 2.409 34 E HA -0.177 4.175 4.350 0.003 0.000 0.198 34 E C 1.847 178.462 176.600 0.026 0.000 1.024 34 E CA 0.416 56.840 56.400 0.040 0.000 0.861 34 E CB 0.014 29.745 29.700 0.051 0.000 0.788 34 E HN 0.440 nan 8.360 nan 0.000 0.521 35 K N -0.082 120.321 120.400 0.005 0.000 2.280 35 K HA -0.091 4.231 4.320 0.003 0.000 0.202 35 K C 0.812 177.283 176.600 -0.217 0.000 1.047 35 K CA 0.735 56.940 56.287 -0.136 0.000 0.942 35 K CB 0.028 32.383 32.500 -0.241 0.000 0.739 35 K HN 0.111 nan 8.250 nan 0.000 0.457 36 F N 0.840 120.790 119.950 -0.000 0.000 2.664 36 F HA 0.184 4.714 4.527 0.005 0.000 0.301 36 F C 0.935 176.763 175.800 0.047 0.000 1.126 36 F CA -0.005 58.034 58.000 0.066 0.000 1.373 36 F CB 0.364 39.485 39.000 0.200 0.000 1.042 36 F HN 0.013 nan 8.300 nan 0.000 0.535 37 G N 0.624 109.492 108.800 0.114 0.000 2.663 37 G HA2 -0.162 3.799 3.960 0.003 0.000 0.686 37 G HA3 -0.162 3.799 3.960 0.003 0.000 0.686 37 G C -0.760 174.154 174.900 0.023 0.000 1.246 37 G CA -1.248 43.893 45.100 0.067 0.000 0.795 37 G HN 0.203 nan 8.290 nan 0.000 0.627 38 E N -0.172 120.024 120.200 -0.008 0.000 2.344 38 E HA 0.479 4.831 4.350 0.003 0.000 0.270 38 E C 0.890 177.432 176.600 -0.096 0.000 1.021 38 E CA 0.494 56.864 56.400 -0.050 0.000 0.887 38 E CB 0.862 30.540 29.700 -0.037 0.000 0.997 38 E HN 0.792 nan 8.360 nan 0.000 0.429 39 I N -1.263 119.188 120.570 -0.197 0.000 3.191 39 I HA 0.516 4.688 4.170 0.003 0.000 0.313 39 I C -1.187 174.650 176.117 -0.466 0.000 1.193 39 I CA -1.366 59.754 61.300 -0.300 0.000 0.968 39 I CB 2.349 40.130 38.000 -0.365 0.000 1.262 39 I HN 0.330 nan 8.210 nan 0.000 0.456 40 D N 0.868 120.992 120.400 -0.461 0.000 2.299 40 D HA 0.490 5.132 4.640 0.003 0.000 0.243 40 D C -0.783 175.148 176.300 -0.616 0.000 0.982 40 D CA -0.586 53.140 54.000 -0.456 0.000 0.924 40 D CB 1.556 42.249 40.800 -0.177 0.000 1.238 40 D HN 0.509 nan 8.370 nan 0.000 0.484 41 F N -0.309 119.607 119.950 -0.058 0.000 2.772 41 F HA 0.276 4.804 4.527 0.002 0.000 0.302 41 F C 0.943 176.720 175.800 -0.038 0.000 1.136 41 F CA -0.809 57.150 58.000 -0.069 0.000 1.322 41 F CB -0.338 38.609 39.000 -0.087 0.000 0.967 41 F HN 0.275 nan 8.300 nan 0.000 0.513 42 N N 2.343 121.084 118.700 0.068 0.000 3.193 42 N HA 0.153 4.895 4.740 0.003 0.000 0.312 42 N C -0.932 174.610 175.510 0.053 0.000 1.261 42 N CA 0.349 53.434 53.050 0.058 0.000 1.208 42 N CB -0.403 38.100 38.487 0.027 0.000 1.471 42 N HN 0.279 nan 8.380 nan 0.000 0.548 43 L N 0.131 121.399 121.223 0.076 0.000 2.346 43 L HA 0.699 5.041 4.340 0.003 0.000 0.274 43 L C 0.841 177.753 176.870 0.071 0.000 1.007 43 L CA -1.123 53.763 54.840 0.076 0.000 0.818 43 L CB 1.536 43.660 42.059 0.109 0.000 1.284 43 L HN 0.139 nan 8.230 nan 0.000 0.424 44 R N 0.336 120.866 120.500 0.050 0.000 2.457 44 R HA 0.440 4.782 4.340 0.003 0.000 0.284 44 R C 1.118 177.423 176.300 0.009 0.000 1.024 44 R CA -0.017 56.100 56.100 0.028 0.000 1.025 44 R CB 0.579 30.886 30.300 0.011 0.000 1.063 44 R HN 0.871 nan 8.270 nan 0.000 0.493 45 S N 0.327 116.010 115.700 -0.028 0.000 2.387 45 S HA -0.196 4.275 4.470 0.003 0.000 0.230 45 S C 2.021 176.519 174.600 -0.170 0.000 1.035 45 S CA 1.458 59.583 58.200 -0.125 0.000 1.014 45 S CB -0.563 62.525 63.200 -0.187 0.000 0.836 45 S HN 0.539 nan 8.310 nan 0.000 0.466 46 V N 1.925 121.771 119.914 -0.113 0.000 2.380 46 V HA -0.183 3.939 4.120 0.003 0.000 0.251 46 V C 2.460 178.513 176.094 -0.067 0.000 1.063 46 V CA 2.083 64.325 62.300 -0.097 0.000 1.055 46 V CB -0.900 30.889 31.823 -0.057 0.000 0.657 46 V HN 0.546 nan 8.190 nan 0.000 0.455 47 L N -0.460 120.746 121.223 -0.028 0.000 2.049 47 L HA -0.035 4.306 4.340 0.003 0.000 0.203 47 L C 2.338 179.223 176.870 0.024 0.000 1.074 47 L CA 1.748 56.590 54.840 0.004 0.000 0.749 47 L CB -0.426 41.653 42.059 0.032 0.000 0.907 47 L HN 0.088 nan 8.230 nan 0.000 0.439 48 V N 0.398 120.346 119.914 0.056 0.000 2.343 48 V HA -0.270 3.852 4.120 0.003 0.000 0.247 48 V C 2.687 178.900 176.094 0.199 0.000 1.051 48 V CA 1.985 64.386 62.300 0.169 0.000 1.036 48 V CB -0.867 31.114 31.823 0.264 0.000 0.654 48 V HN 0.463 nan 8.190 nan 0.000 0.451 49 R N 0.065 120.512 120.500 -0.087 0.000 2.261 49 R HA -0.162 4.180 4.340 0.003 0.000 0.236 49 R C 1.682 178.058 176.300 0.127 0.000 1.141 49 R CA 1.084 57.062 56.100 -0.202 0.000 1.001 49 R CB -0.142 29.838 30.300 -0.533 0.000 0.866 49 R HN 0.525 nan 8.270 nan 0.000 0.468 50 E N 0.148 120.385 120.200 0.061 0.000 2.481 50 E HA 0.084 4.436 4.350 0.003 0.000 0.198 50 E C 0.312 176.904 176.600 -0.014 0.000 1.027 50 E CA 0.090 56.507 56.400 0.029 0.000 0.900 50 E CB 0.449 30.144 29.700 -0.008 0.000 0.993 50 E HN 0.289 nan 8.360 nan 0.000 0.482 51 L N 2.554 123.740 121.223 -0.061 0.000 2.416 51 L HA 0.130 4.472 4.340 0.003 0.000 0.243 51 L C 0.364 177.040 176.870 -0.323 0.000 1.373 51 L CA 0.293 55.011 54.840 -0.202 0.000 1.227 51 L CB -0.428 41.484 42.059 -0.245 0.000 1.428 51 L HN -0.273 nan 8.230 nan 0.000 0.425 52 R N -0.252 120.157 120.500 -0.152 0.000 2.711 52 R HA 0.350 4.692 4.340 0.003 0.000 0.284 52 R C 1.206 177.473 176.300 -0.055 0.000 0.968 52 R CA -0.349 55.702 56.100 -0.082 0.000 0.924 52 R CB 1.619 31.920 30.300 0.002 0.000 1.162 52 R HN 0.320 nan 8.270 nan 0.000 0.465 53 G N 0.837 109.643 108.800 0.010 0.000 2.513 53 G HA2 -0.360 3.602 3.960 0.003 0.000 0.219 53 G HA3 -0.360 3.602 3.960 0.003 0.000 0.219 53 G C 1.352 176.153 174.900 -0.166 0.000 1.160 53 G CA 1.534 46.625 45.100 -0.015 0.000 0.767 53 G HN 0.649 nan 8.290 nan 0.000 0.571 54 S N -0.443 115.190 115.700 -0.112 0.000 2.481 54 S HA 0.083 4.555 4.470 0.003 0.000 0.231 54 S C 2.097 176.618 174.600 -0.132 0.000 0.996 54 S CA 1.158 59.243 58.200 -0.192 0.000 0.942 54 S CB 0.180 63.358 63.200 -0.036 0.000 0.768 54 S HN 0.126 nan 8.310 nan 0.000 0.520 55 V N 0.920 120.777 119.914 -0.095 0.000 2.575 55 V HA 0.207 4.329 4.120 0.003 0.000 0.242 55 V C 2.315 178.359 176.094 -0.084 0.000 1.045 55 V CA 0.981 63.234 62.300 -0.079 0.000 1.065 55 V CB -0.419 31.368 31.823 -0.060 0.000 0.717 55 V HN 0.405 nan 8.190 nan 0.000 0.467 56 L N -0.529 120.638 121.223 -0.093 0.000 2.162 56 L HA 0.177 4.519 4.340 0.003 0.000 0.205 56 L C 0.879 177.694 176.870 -0.093 0.000 1.086 56 L CA 0.742 55.532 54.840 -0.084 0.000 0.778 56 L CB 0.076 42.085 42.059 -0.083 0.000 0.928 56 L HN 0.195 nan 8.230 nan 0.000 0.446 57 I N 1.192 121.687 120.570 -0.126 0.000 2.357 57 I HA -0.039 4.133 4.170 0.003 0.000 0.300 57 I C 1.045 177.088 176.117 -0.122 0.000 1.159 57 I CA -0.073 61.146 61.300 -0.134 0.000 1.339 57 I CB 0.315 38.202 38.000 -0.188 0.000 1.458 57 I HN 0.101 nan 8.210 nan 0.000 0.577 58 K N 2.685 123.031 120.400 -0.090 0.000 2.097 58 K HA -0.031 4.291 4.320 0.003 0.000 0.205 58 K C 0.516 177.072 176.600 -0.073 0.000 1.050 58 K CA 0.847 57.090 56.287 -0.074 0.000 0.938 58 K CB -0.178 32.288 32.500 -0.056 0.000 0.718 58 K HN 0.495 nan 8.250 nan 0.000 0.442 62 Q N 0.457 120.240 119.800 -0.029 0.000 2.170 62 Q HA -0.081 4.261 4.340 0.003 0.000 0.203 62 Q C 1.286 177.281 176.000 -0.009 0.000 0.976 62 Q CA 2.105 57.894 55.803 -0.023 0.000 0.858 62 Q CB 0.137 28.864 28.738 -0.018 0.000 0.907 62 Q HN 0.552 nan 8.270 nan 0.000 0.433 63 S N 0.987 116.685 115.700 -0.003 0.000 2.382 63 S HA -0.172 4.300 4.470 0.003 0.000 0.228 63 S C 1.781 176.395 174.600 0.023 0.000 1.027 63 S CA 1.058 59.264 58.200 0.009 0.000 0.991 63 S CB -0.254 62.951 63.200 0.009 0.000 0.823 63 S HN 0.325 nan 8.310 nan 0.000 0.469 64 L N 1.867 123.102 121.223 0.021 0.000 2.109 64 L HA 0.207 4.549 4.340 0.003 0.000 0.207 64 L C 2.318 179.228 176.870 0.066 0.000 1.086 64 L CA 1.530 56.401 54.840 0.052 0.000 0.760 64 L CB -1.003 41.080 42.059 0.041 0.000 0.910 64 L HN 0.226 nan 8.230 nan 0.000 0.437 65 A N 0.028 122.851 122.820 0.004 0.000 1.972 65 A HA -0.201 4.120 4.320 0.003 0.000 0.219 65 A C 2.010 179.619 177.584 0.042 0.000 1.169 65 A CA 1.590 53.621 52.037 -0.010 0.000 0.635 65 A CB -0.699 18.267 19.000 -0.056 0.000 0.810 65 A HN 0.739 nan 8.150 nan 0.000 0.446 66 E N 0.092 120.315 120.200 0.038 0.000 2.489 66 E HA 0.072 4.424 4.350 0.003 0.000 0.193 66 E C 0.790 177.424 176.600 0.057 0.000 1.057 66 E CA 0.984 57.408 56.400 0.040 0.000 0.866 66 E CB -0.049 29.666 29.700 0.024 0.000 0.916 66 E HN 0.606 nan 8.360 nan 0.000 0.500 67 V N -3.468 116.495 119.914 0.082 0.000 3.330 67 V HA 0.173 4.295 4.120 0.003 0.000 0.309 67 V C 1.429 177.582 176.094 0.099 0.000 1.481 67 V CA -0.541 61.804 62.300 0.075 0.000 1.068 67 V CB -0.797 31.059 31.823 0.056 0.000 0.935 67 V HN 0.081 nan 8.190 nan 0.000 0.453 68 Y N 2.437 122.731 120.300 -0.010 0.000 2.181 68 Y HA -0.083 4.468 4.550 0.003 0.000 0.288 68 Y C 2.451 178.324 175.900 -0.045 0.000 1.146 68 Y CA 2.444 60.530 58.100 -0.023 0.000 1.164 68 Y CB 0.084 38.527 38.460 -0.028 0.000 0.982 68 Y HN 0.521 nan 8.280 nan 0.000 0.515 69 E N -1.062 119.137 120.200 -0.002 0.000 2.085 69 E HA -0.235 4.117 4.350 0.003 0.000 0.194 69 E C 2.458 178.993 176.600 -0.107 0.000 0.994 69 E CA 1.489 57.854 56.400 -0.057 0.000 0.801 69 E CB -0.409 29.338 29.700 0.079 0.000 0.743 69 E HN 0.373 nan 8.360 nan 0.000 0.453 70 S N -0.549 115.118 115.700 -0.056 0.000 2.368 70 S HA -0.068 4.404 4.470 0.003 0.000 0.225 70 S C 1.059 175.594 174.600 -0.109 0.000 1.030 70 S CA 0.614 58.783 58.200 -0.052 0.000 0.999 70 S CB -0.154 63.039 63.200 -0.011 0.000 0.844 70 S HN 0.140 nan 8.310 nan 0.000 0.459 74 D N 1.512 121.860 120.400 -0.088 0.000 2.103 74 D HA -0.162 4.480 4.640 0.003 0.000 0.190 74 D C 1.437 177.746 176.300 0.015 0.000 0.997 74 D CA 1.414 55.395 54.000 -0.032 0.000 0.833 74 D CB -0.240 40.539 40.800 -0.035 0.000 0.961 74 D HN 0.083 nan 8.370 nan 0.000 0.447 75 F N 0.062 119.909 119.950 -0.172 0.000 2.095 75 F HA -0.317 4.212 4.527 0.003 0.000 0.298 75 F C 2.153 177.963 175.800 0.017 0.000 1.104 75 F CA 1.256 59.219 58.000 -0.061 0.000 1.232 75 F CB -0.079 38.829 39.000 -0.153 0.000 0.987 75 F HN -0.015 nan 8.300 nan 0.000 0.475 76 Y N 0.652 120.996 120.300 0.074 0.000 2.114 76 Y HA -0.228 4.324 4.550 0.003 0.000 0.284 76 Y C 2.462 178.476 175.900 0.190 0.000 1.143 76 Y CA 1.378 59.497 58.100 0.031 0.000 1.135 76 Y CB -1.404 37.102 38.460 0.077 0.000 0.980 76 Y HN 0.187 nan 8.280 nan 0.000 0.499 77 E N -0.185 120.173 120.200 0.264 0.000 2.085 77 E HA -0.236 4.115 4.350 0.003 0.000 0.194 77 E C 2.382 179.034 176.600 0.087 0.000 0.994 77 E CA 0.899 57.390 56.400 0.152 0.000 0.801 77 E CB -0.226 29.523 29.700 0.081 0.000 0.743 77 E HN 0.294 nan 8.360 nan 0.000 0.453 78 R N -0.130 120.382 120.500 0.020 0.000 2.139 78 R HA -0.186 4.155 4.340 0.003 0.000 0.243 78 R C 0.912 177.038 176.300 -0.290 0.000 1.145 78 R CA 1.432 57.420 56.100 -0.186 0.000 0.976 78 R CB -0.003 30.093 30.300 -0.340 0.000 0.866 78 R HN 0.270 nan 8.270 nan 0.000 0.449 79 Y N -1.366 119.050 120.300 0.194 0.000 2.531 79 Y HA 0.283 4.835 4.550 0.003 0.000 0.249 79 Y C 1.123 177.174 175.900 0.252 0.000 1.168 79 Y CA 0.272 58.524 58.100 0.254 0.000 1.226 79 Y CB 1.195 39.913 38.460 0.430 0.000 1.177 79 Y HN 0.258 nan 8.280 nan 0.000 0.527 80 G N 1.042 110.020 108.800 0.297 0.000 2.198 80 G HA2 -0.360 3.601 3.960 0.003 0.000 0.260 80 G HA3 -0.360 3.601 3.960 0.003 0.000 0.260 80 G C -0.047 175.009 174.900 0.260 0.000 1.025 80 G CA -0.012 45.219 45.100 0.219 0.000 0.769 80 G HN 0.433 nan 8.290 nan 0.000 0.507 81 F N 1.348 121.400 119.950 0.171 0.000 2.421 81 F HA 0.605 5.133 4.527 0.003 0.000 0.358 81 F C 0.711 176.521 175.800 0.016 0.000 1.115 81 F CA 0.110 58.168 58.000 0.098 0.000 1.160 81 F CB 0.513 39.602 39.000 0.148 0.000 1.123 81 F HN 0.482 nan 8.300 nan 0.000 0.508 82 Q N 5.469 124.958 119.800 -0.519 0.000 2.276 82 Q HA 0.537 4.879 4.340 0.003 0.000 0.267 82 Q C -0.247 175.057 176.000 -1.160 0.000 1.135 82 Q CA -0.013 55.432 55.803 -0.597 0.000 0.910 82 Q CB 0.025 28.566 28.738 -0.328 0.000 1.271 82 Q HN 1.017 nan 8.270 nan 0.000 0.417 83 A N 2.480 124.767 122.820 -0.887 0.000 2.279 83 A HA 0.768 5.090 4.320 0.003 0.000 0.303 83 A C 0.914 178.327 177.584 -0.285 0.000 1.108 83 A CA 0.090 51.715 52.037 -0.687 0.000 0.830 83 A CB 0.681 19.532 19.000 -0.247 0.000 1.106 83 A HN 1.508 nan 8.150 nan 0.000 0.493 84 S N -0.090 115.537 115.700 -0.122 0.000 2.632 84 S HA 0.194 4.666 4.470 0.003 0.000 0.267 84 S C 0.974 175.557 174.600 -0.028 0.000 1.193 84 S CA 0.368 58.550 58.200 -0.030 0.000 1.003 84 S CB 0.320 63.591 63.200 0.119 0.000 1.073 84 S HN 0.821 nan 8.310 nan 0.000 0.553 85 E N 0.082 120.273 120.200 -0.016 0.000 2.358 85 E HA 0.034 4.386 4.350 0.003 0.000 0.195 85 E C 0.556 177.069 176.600 -0.146 0.000 1.010 85 E CA 0.099 56.462 56.400 -0.061 0.000 0.856 85 E CB -0.519 29.164 29.700 -0.028 0.000 0.795 85 E HN 0.627 nan 8.360 nan 0.000 0.504 86 L N 1.957 123.057 121.223 -0.204 0.000 2.476 86 L HA 0.083 4.425 4.340 0.003 0.000 0.264 86 L C 1.165 177.959 176.870 -0.125 0.000 1.224 86 L CA -0.339 54.310 54.840 -0.319 0.000 0.821 86 L CB -0.010 41.741 42.059 -0.514 0.000 1.101 86 L HN 0.130 nan 8.230 nan 0.000 0.488 87 H N 0.680 119.761 119.070 0.017 0.000 2.897 87 H HA -0.028 4.530 4.556 0.003 0.000 0.347 87 H C 0.756 176.178 175.328 0.156 0.000 1.068 87 H CA 0.416 56.525 56.048 0.103 0.000 1.426 87 H CB 1.111 30.959 29.762 0.143 0.000 1.410 87 H HN 0.762 nan 8.280 nan 0.000 0.597 88 A N 3.007 125.988 122.820 0.269 0.000 2.019 88 A HA -0.182 4.140 4.320 0.003 0.000 0.219 88 A C 1.504 179.239 177.584 0.252 0.000 1.164 88 A CA 1.622 53.836 52.037 0.295 0.000 0.644 88 A CB -0.174 18.928 19.000 0.170 0.000 0.805 88 A HN 0.768 nan 8.150 nan 0.000 0.449 89 D N -1.794 118.720 120.400 0.190 0.000 2.342 89 D HA -0.019 4.622 4.640 0.003 0.000 0.221 89 D C 0.447 176.862 176.300 0.191 0.000 1.101 89 D CA -0.341 53.752 54.000 0.155 0.000 0.837 89 D CB -0.792 40.132 40.800 0.206 0.000 0.938 89 D HN 0.494 nan 8.370 nan 0.000 0.508 90 H N 1.251 120.423 119.070 0.170 0.000 2.764 90 H HA 0.077 4.635 4.556 0.003 0.000 0.341 90 H C 1.372 176.759 175.328 0.099 0.000 1.072 90 H CA -0.171 55.958 56.048 0.135 0.000 1.444 90 H CB 1.456 31.303 29.762 0.141 0.000 1.458 90 H HN 0.023 nan 8.280 nan 0.000 0.572 91 I N 4.168 124.556 120.570 -0.304 0.000 2.236 91 I HA -0.347 3.825 4.170 0.003 0.000 0.249 91 I C 2.069 178.231 176.117 0.076 0.000 1.102 91 I CA 1.791 62.986 61.300 -0.174 0.000 1.365 91 I CB -0.206 37.490 38.000 -0.507 0.000 1.051 91 I HN 0.732 nan 8.210 nan 0.000 0.420 92 A N -0.261 122.772 122.820 0.355 0.000 1.933 92 A HA -0.140 4.182 4.320 0.003 0.000 0.218 92 A C 2.255 180.038 177.584 0.332 0.000 1.175 92 A CA 1.888 54.162 52.037 0.395 0.000 0.628 92 A CB -0.870 18.401 19.000 0.450 0.000 0.814 92 A HN 0.371 nan 8.150 nan 0.000 0.444 93 V N -0.016 120.098 119.914 0.334 0.000 2.379 93 V HA -0.203 3.919 4.120 0.003 0.000 0.245 93 V C 2.357 178.604 176.094 0.255 0.000 1.044 93 V CA 1.990 64.473 62.300 0.305 0.000 1.036 93 V CB -0.768 31.251 31.823 0.327 0.000 0.664 93 V HN 0.603 nan 8.190 nan 0.000 0.453 94 E N 0.180 120.574 120.200 0.323 0.000 2.077 94 E HA -0.182 4.169 4.350 0.003 0.000 0.193 94 E C 2.277 179.061 176.600 0.307 0.000 0.989 94 E CA 1.217 57.872 56.400 0.424 0.000 0.800 94 E CB -0.200 29.744 29.700 0.408 0.000 0.746 94 E HN 0.486 nan 8.360 nan 0.000 0.452 95 L N 0.707 122.094 121.223 0.273 0.000 2.012 95 L HA -0.221 4.121 4.340 0.003 0.000 0.210 95 L C 2.650 179.611 176.870 0.152 0.000 1.073 95 L CA 1.188 56.211 54.840 0.305 0.000 0.748 95 L CB -0.532 41.750 42.059 0.371 0.000 0.891 95 L HN 0.143 nan 8.230 nan 0.000 0.431 96 A N -0.198 122.696 122.820 0.123 0.000 1.940 96 A HA -0.213 4.109 4.320 0.003 0.000 0.219 96 A C 1.253 178.634 177.584 -0.338 0.000 1.176 96 A CA 0.790 52.851 52.037 0.041 0.000 0.631 96 A CB -0.713 18.428 19.000 0.236 0.000 0.814 96 A HN 0.277 nan 8.150 nan 0.000 0.446 100 K N 2.031 122.249 120.400 -0.304 0.000 2.063 100 K HA 0.187 4.509 4.320 0.003 0.000 0.208 100 K C 1.974 178.388 176.600 -0.309 0.000 1.048 100 K CA 1.757 57.898 56.287 -0.242 0.000 0.928 100 K CB -0.912 31.470 32.500 -0.197 0.000 0.713 100 K HN 0.558 nan 8.250 nan 0.000 0.442 101 L N 0.330 121.223 121.223 -0.550 0.000 2.027 101 L HA -0.168 4.174 4.340 0.003 0.000 0.206 101 L C 2.379 179.085 176.870 -0.274 0.000 1.074 101 L CA 0.887 55.438 54.840 -0.480 0.000 0.745 101 L CB -0.456 41.172 42.059 -0.719 0.000 0.898 101 L HN -0.090 nan 8.230 nan 0.000 0.433 102 V N 0.603 120.361 119.914 -0.260 0.000 2.427 102 V HA -0.259 3.862 4.120 0.003 0.000 0.248 102 V C 2.506 178.568 176.094 -0.053 0.000 1.051 102 V CA 2.007 64.239 62.300 -0.114 0.000 1.048 102 V CB -0.715 31.075 31.823 -0.055 0.000 0.666 102 V HN 0.638 nan 8.190 nan 0.000 0.456 103 E N 0.619 120.781 120.200 -0.063 0.000 2.106 103 E HA -0.248 4.104 4.350 0.003 0.000 0.192 103 E C 2.274 178.863 176.600 -0.018 0.000 0.984 103 E CA 1.189 57.576 56.400 -0.022 0.000 0.806 103 E CB -0.356 29.338 29.700 -0.011 0.000 0.750 103 E HN 0.499 nan 8.360 nan 0.000 0.458 104 R N 0.632 121.108 120.500 -0.038 0.000 2.115 104 R HA -0.096 4.246 4.340 0.003 0.000 0.230 104 R C 2.350 178.646 176.300 -0.006 0.000 1.111 104 R CA 1.398 57.488 56.100 -0.017 0.000 0.976 104 R CB -0.187 30.101 30.300 -0.020 0.000 0.870 104 R HN 0.395 nan 8.270 nan 0.000 0.445 105 E N 1.054 121.243 120.200 -0.017 0.000 2.204 105 E HA -0.162 4.190 4.350 0.003 0.000 0.194 105 E C 1.841 178.455 176.600 0.022 0.000 0.989 105 E CA 0.671 57.073 56.400 0.003 0.000 0.824 105 E CB 0.019 29.719 29.700 -0.000 0.000 0.756 105 E HN 0.290 nan 8.360 nan 0.000 0.477 106 I N 1.290 121.872 120.570 0.021 0.000 2.118 106 I HA -0.350 3.822 4.170 0.003 0.000 0.241 106 I C 2.584 178.718 176.117 0.028 0.000 1.070 106 I CA 1.775 63.093 61.300 0.029 0.000 1.327 106 I CB -0.397 37.619 38.000 0.026 0.000 1.034 106 I HN 0.160 nan 8.210 nan 0.000 0.405 107 S N 0.758 116.472 115.700 0.023 0.000 2.447 107 S HA -0.032 4.439 4.470 0.003 0.000 0.233 107 S C 1.875 176.490 174.600 0.026 0.000 1.006 107 S CA 0.771 58.986 58.200 0.023 0.000 0.957 107 S CB -0.630 62.583 63.200 0.021 0.000 0.773 107 S HN 0.409 nan 8.310 nan 0.000 0.507 108 L N 0.854 122.094 121.223 0.028 0.000 2.240 108 L HA 0.254 4.596 4.340 0.003 0.000 0.211 108 L C 1.712 178.603 176.870 0.035 0.000 1.106 108 L CA 0.408 55.267 54.840 0.032 0.000 0.793 108 L CB -0.672 41.409 42.059 0.035 0.000 0.927 108 L HN 0.367 nan 8.230 nan 0.000 0.446 114 E N 0.072 120.291 120.200 0.031 0.000 2.284 114 E HA -0.155 4.197 4.350 0.003 0.000 0.200 114 E C 1.956 178.591 176.600 0.057 0.000 1.008 114 E CA 2.803 59.227 56.400 0.040 0.000 0.829 114 E CB -0.692 29.019 29.700 0.019 0.000 0.744 114 E HN 1.283 nan 8.360 nan 0.000 0.491 115 E N 0.598 120.823 120.200 0.042 0.000 2.021 115 E HA -0.068 4.284 4.350 0.003 0.000 0.189 115 E C 2.035 178.694 176.600 0.098 0.000 0.980 115 E CA 1.140 57.570 56.400 0.050 0.000 0.803 115 E CB -0.523 29.188 29.700 0.018 0.000 0.766 115 E HN 0.683 nan 8.360 nan 0.000 0.449 116 E N -0.057 120.189 120.200 0.076 0.000 2.153 116 E HA -0.056 4.296 4.350 0.003 0.000 0.194 116 E C 2.031 178.686 176.600 0.091 0.000 0.988 116 E CA 0.993 57.443 56.400 0.083 0.000 0.811 116 E CB -0.108 29.630 29.700 0.062 0.000 0.746 116 E HN 0.432 nan 8.360 nan 0.000 0.466 117 L N -0.280 120.994 121.223 0.086 0.000 2.017 117 L HA -0.182 4.160 4.340 0.003 0.000 0.208 117 L C 2.101 179.022 176.870 0.085 0.000 1.073 117 L CA 1.738 56.622 54.840 0.073 0.000 0.745 117 L CB -0.578 41.521 42.059 0.066 0.000 0.894 117 L HN 0.188 nan 8.230 nan 0.000 0.432 118 Y N 0.371 120.670 120.300 -0.002 0.000 2.114 118 Y HA -0.269 4.282 4.550 0.002 0.000 0.284 118 Y C 2.492 178.397 175.900 0.008 0.000 1.143 118 Y CA 2.149 60.241 58.100 -0.013 0.000 1.135 118 Y CB -0.132 38.315 38.460 -0.021 0.000 0.980 118 Y HN 0.141 nan 8.280 nan 0.000 0.499 119 K N -0.106 120.442 120.400 0.246 0.000 2.034 119 K HA -0.271 4.051 4.320 0.003 0.000 0.214 119 K C 2.020 178.659 176.600 0.065 0.000 1.051 119 K CA 2.146 58.533 56.287 0.167 0.000 0.931 119 K CB -0.618 31.987 32.500 0.175 0.000 0.715 119 K HN 0.360 nan 8.250 nan 0.000 0.446 120 I N 1.426 122.024 120.570 0.047 0.000 2.286 120 I HA -0.262 3.910 4.170 0.003 0.000 0.248 120 I C 2.229 178.304 176.117 -0.070 0.000 1.115 120 I CA 1.434 62.731 61.300 -0.004 0.000 1.392 120 I CB 0.005 38.002 38.000 -0.004 0.000 1.065 120 I HN 0.085 nan 8.210 nan 0.000 0.418 121 R N -0.048 120.389 120.500 -0.106 0.000 2.090 121 R HA -0.018 4.324 4.340 0.003 0.000 0.228 121 R C 2.315 178.524 176.300 -0.152 0.000 1.110 121 R CA 1.134 57.151 56.100 -0.138 0.000 0.973 121 R CB -0.543 29.645 30.300 -0.188 0.000 0.869 121 R HN 0.421 nan 8.270 nan 0.000 0.440 122 A N 1.609 124.281 122.820 -0.247 0.000 1.883 122 A HA -0.153 4.168 4.320 0.003 0.000 0.217 122 A C 2.408 180.022 177.584 0.050 0.000 1.186 122 A CA 1.778 53.722 52.037 -0.156 0.000 0.624 122 A CB -0.671 18.202 19.000 -0.211 0.000 0.822 122 A HN 0.382 nan 8.150 nan 0.000 0.444 123 A N -0.656 122.197 122.820 0.054 0.000 1.883 123 A HA -0.268 4.054 4.320 0.003 0.000 0.217 123 A C 2.136 179.803 177.584 0.139 0.000 1.186 123 A CA 1.858 53.964 52.037 0.115 0.000 0.624 123 A CB -0.713 18.225 19.000 -0.104 0.000 0.822 123 A HN 0.669 nan 8.150 nan 0.000 0.444 124 Q N -1.567 118.234 119.800 0.001 0.000 2.061 124 Q HA -0.235 4.106 4.340 0.003 0.000 0.204 124 Q C 2.240 178.309 176.000 0.114 0.000 0.984 124 Q CA 1.638 57.436 55.803 -0.009 0.000 0.846 124 Q CB -0.415 28.274 28.738 -0.081 0.000 0.902 124 Q HN 0.877 nan 8.270 nan 0.000 0.421 125 H N 0.844 119.931 119.070 0.028 0.000 2.353 125 H HA -0.104 4.453 4.556 0.003 0.000 0.300 125 H C 2.230 177.609 175.328 0.085 0.000 1.090 125 H CA 1.719 57.793 56.048 0.043 0.000 1.327 125 H CB 0.171 29.937 29.762 0.006 0.000 1.383 125 H HN 0.121 nan 8.280 nan 0.000 0.508 126 R N -0.510 120.109 120.500 0.198 0.000 2.081 126 R HA -0.165 4.177 4.340 0.003 0.000 0.235 126 R C 2.348 178.737 176.300 0.148 0.000 1.131 126 R CA 1.594 57.809 56.100 0.192 0.000 0.960 126 R CB -0.505 29.986 30.300 0.318 0.000 0.856 126 R HN 0.249 nan 8.270 nan 0.000 0.436 127 F N 1.155 121.134 119.950 0.048 0.000 2.102 127 F HA -0.130 4.399 4.527 0.003 0.000 0.298 127 F C 1.909 177.636 175.800 -0.120 0.000 1.105 127 F CA 1.468 59.372 58.000 -0.160 0.000 1.239 127 F CB -0.122 38.725 39.000 -0.255 0.000 0.991 127 F HN -0.026 nan 8.300 nan 0.000 0.474 128 I N 0.162 120.711 120.570 -0.035 0.000 2.142 128 I HA -0.319 3.853 4.170 0.003 0.000 0.240 128 I C 2.315 178.293 176.117 -0.233 0.000 1.078 128 I CA 1.255 62.479 61.300 -0.125 0.000 1.343 128 I CB -0.578 37.371 38.000 -0.085 0.000 1.046 128 I HN 0.046 nan 8.210 nan 0.000 0.405 129 K N 1.059 121.280 120.400 -0.298 0.000 2.097 129 K HA -0.092 4.230 4.320 0.003 0.000 0.206 129 K C 2.068 178.517 176.600 -0.251 0.000 1.049 129 K CA 1.624 57.749 56.287 -0.271 0.000 0.933 129 K CB -0.550 31.773 32.500 -0.296 0.000 0.717 129 K HN 0.354 nan 8.250 nan 0.000 0.442 130 A N 0.593 123.216 122.820 -0.328 0.000 1.975 130 A HA -0.067 4.255 4.320 0.003 0.000 0.215 130 A C 1.553 178.765 177.584 -0.620 0.000 1.170 130 A CA 0.961 52.707 52.037 -0.484 0.000 0.656 130 A CB -0.101 18.530 19.000 -0.615 0.000 0.821 130 A HN 0.255 nan 8.150 nan 0.000 0.449 131 H N -2.712 116.141 119.070 -0.361 0.000 2.027 131 H HA 0.155 4.713 4.556 0.003 0.000 0.209 131 H C 1.738 176.863 175.328 -0.338 0.000 0.903 131 H CA 0.870 56.675 56.048 -0.404 0.000 1.078 131 H CB -0.589 28.666 29.762 -0.844 0.000 1.248 131 H HN 0.322 nan 8.280 nan 0.000 0.432 132 L N 1.702 122.745 121.223 -0.299 0.000 2.072 132 L HA -0.045 4.296 4.340 0.003 0.000 0.205 132 L C 2.499 179.325 176.870 -0.073 0.000 1.079 132 L CA 1.774 56.540 54.840 -0.123 0.000 0.752 132 L CB -0.449 41.607 42.059 -0.004 0.000 0.906 132 L HN 0.188 nan 8.230 nan 0.000 0.436 133 Q N -0.615 119.123 119.800 -0.104 0.000 2.083 133 Q HA -0.110 4.231 4.340 0.003 0.000 0.198 133 Q C -0.567 175.383 176.000 -0.082 0.000 0.969 133 Q CA 1.708 57.460 55.803 -0.084 0.000 0.838 133 Q CB -0.717 27.959 28.738 -0.104 0.000 0.900 133 Q HN 0.345 nan 8.270 nan 0.000 0.436 134 P HA -0.162 nan 4.420 nan 0.000 0.218 134 P C 1.209 178.461 177.300 -0.079 0.000 1.149 134 P CA 0.955 64.000 63.100 -0.091 0.000 0.817 134 P CB -0.072 31.565 31.700 -0.106 0.000 0.785 135 L N 0.159 121.340 121.223 -0.070 0.000 1.988 135 L HA -0.134 4.208 4.340 0.003 0.000 0.207 135 L C 2.237 179.072 176.870 -0.058 0.000 1.071 135 L CA 1.726 56.528 54.840 -0.064 0.000 0.744 135 L CB -0.760 41.268 42.059 -0.052 0.000 0.893 135 L HN -0.103 nan 8.230 nan 0.000 0.433 136 V N -2.737 117.151 119.914 -0.043 0.000 2.490 136 V HA -0.195 3.927 4.120 0.003 0.000 0.250 136 V C 2.501 178.580 176.094 -0.025 0.000 1.061 136 V CA 1.343 63.629 62.300 -0.024 0.000 1.064 136 V CB -0.921 30.904 31.823 0.004 0.000 0.670 136 V HN 0.327 nan 8.190 nan 0.000 0.461 137 K N 1.497 121.875 120.400 -0.038 0.000 2.160 137 K HA -0.097 4.225 4.320 0.003 0.000 0.206 137 K C 1.727 178.308 176.600 -0.033 0.000 1.047 137 K CA 1.571 57.836 56.287 -0.037 0.000 0.930 137 K CB -0.863 31.609 32.500 -0.047 0.000 0.720 137 K HN 0.631 nan 8.250 nan 0.000 0.450 138 N N 0.376 119.052 118.700 -0.039 0.000 2.270 138 N HA 0.059 4.800 4.740 0.003 0.000 0.198 138 N C -0.007 175.485 175.510 -0.029 0.000 1.117 138 N CA -0.014 53.013 53.050 -0.039 0.000 0.845 138 N CB 0.391 38.845 38.487 -0.054 0.000 0.980 138 N HN 0.116 nan 8.380 nan 0.000 0.486 139 L N 1.795 123.008 121.223 -0.017 0.000 2.467 139 L HA 0.199 4.541 4.340 0.003 0.000 0.270 139 L C -1.750 175.126 176.870 0.011 0.000 1.205 139 L CA -1.342 53.498 54.840 0.001 0.000 0.828 139 L CB -0.336 41.739 42.059 0.026 0.000 1.101 139 L HN -0.140 nan 8.230 nan 0.000 0.479 140 P HA 0.028 nan 4.420 nan 0.000 0.272 140 P C -0.683 176.635 177.300 0.031 0.000 1.240 140 P CA -0.463 62.649 63.100 0.021 0.000 0.791 140 P CB 0.601 32.316 31.700 0.024 0.000 0.978 141 S N 0.259 115.974 115.700 0.024 0.000 2.481 141 S HA 0.575 5.046 4.470 0.003 0.000 0.276 141 S C -0.539 174.079 174.600 0.030 0.000 1.247 141 S CA 0.033 58.248 58.200 0.026 0.000 1.053 141 S CB -1.234 61.975 63.200 0.016 0.000 0.925 141 S HN 0.598 nan 8.310 nan 0.000 0.491 142 A N 6.242 129.085 122.820 0.039 0.000 2.594 142 A HA 0.632 4.954 4.320 0.003 0.000 0.296 142 A C -2.646 174.959 177.584 0.035 0.000 1.056 142 A CA -1.112 50.945 52.037 0.034 0.000 0.693 142 A CB 0.423 19.451 19.000 0.047 0.000 1.278 142 A HN 0.507 nan 8.150 nan 0.000 0.408 143 P HA -0.159 nan 4.420 nan 0.000 0.214 143 P C 1.723 179.027 177.300 0.008 0.000 1.163 143 P CA 1.418 64.509 63.100 -0.016 0.000 0.889 143 P CB 0.187 31.834 31.700 -0.088 0.000 0.790 144 L N -1.117 120.085 121.223 -0.035 0.000 2.046 144 L HA -0.135 4.206 4.340 0.003 0.000 0.208 144 L C 2.180 179.171 176.870 0.202 0.000 1.077 144 L CA 1.766 56.614 54.840 0.012 0.000 0.747 144 L CB -1.282 40.746 42.059 -0.052 0.000 0.896 144 L HN -0.129 nan 8.230 nan 0.000 0.432 145 L N -0.428 120.915 121.223 0.200 0.000 2.056 145 L HA -0.186 4.156 4.340 0.003 0.000 0.207 145 L C 2.289 179.267 176.870 0.179 0.000 1.078 145 L CA 1.132 56.117 54.840 0.241 0.000 0.749 145 L CB -0.942 41.224 42.059 0.180 0.000 0.901 145 L HN 0.346 nan 8.230 nan 0.000 0.433 146 N N 0.164 118.943 118.700 0.132 0.000 2.166 146 N HA -0.222 4.519 4.740 0.003 0.000 0.186 146 N C 1.657 177.238 175.510 0.117 0.000 1.019 146 N CA 1.273 54.382 53.050 0.099 0.000 0.856 146 N CB -0.516 38.014 38.487 0.072 0.000 0.993 146 N HN 0.241 nan 8.380 nan 0.000 0.426 147 F N 1.773 121.735 119.950 0.021 0.000 2.075 147 F HA -0.180 4.348 4.527 0.002 0.000 0.297 147 F C 2.039 177.866 175.800 0.045 0.000 1.113 147 F CA 1.067 59.065 58.000 -0.002 0.000 1.218 147 F CB -0.334 38.632 39.000 -0.057 0.000 0.984 147 F HN -0.189 nan 8.300 nan 0.000 0.472 148 V N 1.095 121.159 119.914 0.251 0.000 2.332 148 V HA -0.320 3.801 4.120 0.003 0.000 0.248 148 V C 2.579 178.721 176.094 0.079 0.000 1.055 148 V CA 2.299 64.722 62.300 0.206 0.000 1.038 148 V CB -1.002 31.036 31.823 0.358 0.000 0.651 148 V HN 0.346 nan 8.190 nan 0.000 0.450 149 R N 0.087 120.621 120.500 0.056 0.000 2.073 149 R HA -0.194 4.147 4.340 0.003 0.000 0.234 149 R C 2.135 178.406 176.300 -0.048 0.000 1.134 149 R CA 2.189 58.294 56.100 0.009 0.000 0.952 149 R CB -0.363 29.947 30.300 0.016 0.000 0.850 149 R HN 0.520 nan 8.270 nan 0.000 0.433 150 D N -0.176 120.172 120.400 -0.086 0.000 2.117 150 D HA -0.177 4.465 4.640 0.003 0.000 0.197 150 D C 1.552 177.745 176.300 -0.177 0.000 0.987 150 D CA 1.006 54.931 54.000 -0.125 0.000 0.829 150 D CB -0.397 40.321 40.800 -0.138 0.000 0.961 150 D HN 0.171 nan 8.370 nan 0.000 0.460 151 F N 1.656 121.334 119.950 -0.453 0.000 2.069 151 F HA -0.235 4.294 4.527 0.002 0.000 0.298 151 F C 2.196 177.840 175.800 -0.260 0.000 1.113 151 F CA 1.143 58.852 58.000 -0.486 0.000 1.214 151 F CB -0.544 38.008 39.000 -0.747 0.000 0.978 151 F HN -0.200 nan 8.300 nan 0.000 0.474 152 V N 1.286 121.022 119.914 -0.297 0.000 2.287 152 V HA -0.332 3.790 4.120 0.003 0.000 0.248 152 V C 2.637 178.607 176.094 -0.205 0.000 1.053 152 V CA 2.350 64.498 62.300 -0.252 0.000 1.027 152 V CB -0.913 30.896 31.823 -0.023 0.000 0.646 152 V HN 0.359 nan 8.190 nan 0.000 0.447 153 R N -0.004 120.409 120.500 -0.145 0.000 2.097 153 R HA -0.203 4.138 4.340 0.003 0.000 0.236 153 R C 2.393 178.634 176.300 -0.099 0.000 1.135 153 R CA 2.015 58.055 56.100 -0.100 0.000 0.934 153 R CB -0.256 29.999 30.300 -0.075 0.000 0.846 153 R HN 0.507 nan 8.270 nan 0.000 0.431 154 E N 0.542 120.663 120.200 -0.132 0.000 2.110 154 E HA -0.198 4.154 4.350 0.003 0.000 0.193 154 E C 1.678 178.235 176.600 -0.072 0.000 0.988 154 E CA 1.251 57.598 56.400 -0.087 0.000 0.804 154 E CB -0.436 29.211 29.700 -0.088 0.000 0.745 154 E HN 0.418 nan 8.360 nan 0.000 0.458 155 D N 0.516 120.782 120.400 -0.223 0.000 2.149 155 D HA -0.115 4.527 4.640 0.003 0.000 0.198 155 D C 1.811 178.160 176.300 0.083 0.000 0.990 155 D CA 1.495 55.429 54.000 -0.111 0.000 0.839 155 D CB -0.057 40.541 40.800 -0.336 0.000 0.948 155 D HN 0.160 nan 8.370 nan 0.000 0.460 156 A N 0.264 123.102 122.820 0.029 0.000 1.902 156 A HA -0.197 4.125 4.320 0.003 0.000 0.217 156 A C 2.111 179.806 177.584 0.185 0.000 1.181 156 A CA 1.536 53.634 52.037 0.102 0.000 0.623 156 A CB -0.390 18.610 19.000 0.000 0.000 0.818 156 A HN 0.172 nan 8.150 nan 0.000 0.443 157 K N -1.717 118.753 120.400 0.117 0.000 2.057 157 K HA -0.145 4.177 4.320 0.003 0.000 0.206 157 K C 1.977 178.675 176.600 0.163 0.000 1.050 157 K CA 1.624 57.990 56.287 0.132 0.000 0.935 157 K CB -0.398 32.151 32.500 0.081 0.000 0.715 157 K HN 0.630 nan 8.250 nan 0.000 0.439 158 Y N 1.620 121.952 120.300 0.053 0.000 2.097 158 Y HA -0.227 4.325 4.550 0.003 0.000 0.282 158 Y C 1.707 177.632 175.900 0.042 0.000 1.152 158 Y CA 1.514 59.637 58.100 0.038 0.000 1.136 158 Y CB -0.362 38.104 38.460 0.009 0.000 0.975 158 Y HN -0.088 nan 8.280 nan 0.000 0.498 159 L N -1.038 120.069 121.223 -0.194 0.000 2.141 159 L HA -0.176 4.166 4.340 0.003 0.000 0.209 159 L C 2.322 179.027 176.870 -0.274 0.000 1.094 159 L CA 1.417 56.078 54.840 -0.297 0.000 0.763 159 L CB -0.918 41.152 42.059 0.018 0.000 0.908 159 L HN 0.327 nan 8.230 nan 0.000 0.437 160 Y N 1.203 121.369 120.300 -0.222 0.000 2.053 160 Y HA -0.376 4.175 4.550 0.003 0.000 0.277 160 Y C 2.908 178.665 175.900 -0.240 0.000 1.159 160 Y CA 1.954 59.868 58.100 -0.310 0.000 1.125 160 Y CB -0.473 37.901 38.460 -0.144 0.000 0.969 160 Y HN 0.272 nan 8.280 nan 0.000 0.492 161 S N -1.183 114.391 115.700 -0.210 0.000 2.474 161 S HA -0.140 4.332 4.470 0.003 0.000 0.235 161 S C 1.947 176.367 174.600 -0.300 0.000 0.997 161 S CA 1.034 59.083 58.200 -0.251 0.000 0.949 161 S CB -0.728 62.440 63.200 -0.053 0.000 0.766 161 S HN 0.455 nan 8.310 nan 0.000 0.517 162 S N 2.541 118.009 115.700 -0.386 0.000 2.382 162 S HA 0.125 4.596 4.470 0.003 0.000 0.228 162 S C 1.681 176.126 174.600 -0.259 0.000 1.027 162 S CA 1.169 59.165 58.200 -0.340 0.000 0.991 162 S CB -0.540 62.382 63.200 -0.464 0.000 0.823 162 S HN 0.517 nan 8.310 nan 0.000 0.469 163 L N 1.290 122.299 121.223 -0.358 0.000 2.395 163 L HA 0.095 4.437 4.340 0.003 0.000 0.218 163 L C 0.627 177.363 176.870 -0.223 0.000 1.130 163 L CA -0.088 54.594 54.840 -0.264 0.000 0.826 163 L CB -0.735 41.067 42.059 -0.429 0.000 0.941 163 L HN 0.050 nan 8.230 nan 0.000 0.451 164 V N 0.000 119.694 119.914 -0.367 0.000 2.409 164 V HA 0.000 4.122 4.120 0.003 0.000 0.244 164 V CA 0.000 62.131 62.300 -0.281 0.000 1.235 164 V CB 0.000 31.746 31.823 -0.128 0.000 1.184 164 V HN 0.000 nan 8.190 nan 0.000 0.556