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 1vq5_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRD AWENPGDGQL AELQWQRQQE WRNEGAVERI ERPTRLDKAR DATA SEQUENCE SQGYKAKQGV IVARVSVRKG SARKRRHKAG RRSKRQGVTR ITRRKDIQRV DATA SEQUENCE AEERASRTFP NLRVLNSYSV GQDGRQKWHE VILIDPNHPA IQNDDDLSWI DATA SEQUENCE CADDQADRVF RGLTGAGRRN RGLSGKGKGS EKTRPSLRSN GGKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.607 177.584 0.038 0.000 1.274 1 A CA 0.000 52.055 52.037 0.030 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 R N 0.704 121.234 120.500 0.050 0.000 2.698 2 R HA 0.348 4.688 4.340 0.000 0.000 0.266 2 R C 0.801 177.155 176.300 0.090 0.000 1.026 2 R CA 0.794 56.925 56.100 0.051 0.000 1.102 2 R CB 0.354 30.671 30.300 0.028 0.000 0.978 2 R HN 0.908 nan 8.270 nan 0.000 0.436 3 S N 1.168 116.913 115.700 0.076 0.000 2.652 3 S HA 0.287 4.757 4.470 0.000 0.000 0.270 3 S C 1.155 175.819 174.600 0.106 0.000 1.243 3 S CA -0.349 57.879 58.200 0.047 0.000 0.999 3 S CB 1.820 65.070 63.200 0.084 0.000 0.973 3 S HN 0.669 nan 8.310 nan 0.000 0.544 4 A N 0.926 123.711 122.820 -0.058 0.000 1.933 4 A HA 0.031 4.351 4.320 0.000 0.000 0.218 4 A C 1.797 179.477 177.584 0.159 0.000 1.175 4 A CA 1.168 53.224 52.037 0.031 0.000 0.628 4 A CB -1.435 17.450 19.000 -0.192 0.000 0.814 4 A HN 0.939 nan 8.150 nan 0.000 0.444 5 Y N 1.052 121.437 120.300 0.142 0.000 2.151 5 Y HA -0.293 4.257 4.550 0.000 0.000 0.284 5 Y C 3.105 179.059 175.900 0.089 0.000 1.166 5 Y CA 1.326 59.483 58.100 0.095 0.000 1.163 5 Y CB -0.372 38.119 38.460 0.051 0.000 0.974 5 Y HN 0.521 nan 8.280 nan 0.000 0.511 6 S N -0.338 115.489 115.700 0.212 0.000 2.440 6 S HA -0.270 4.200 4.470 0.000 0.000 0.238 6 S C 1.529 176.104 174.600 -0.042 0.000 1.010 6 S CA 1.368 59.589 58.200 0.035 0.000 0.972 6 S CB -0.914 62.234 63.200 -0.087 0.000 0.774 6 S HN 0.526 nan 8.310 nan 0.000 0.501 7 Y N 1.329 121.676 120.300 0.078 0.000 2.286 7 Y HA 0.248 4.798 4.550 0.000 0.000 0.293 7 Y C 2.276 178.238 175.900 0.103 0.000 1.124 7 Y CA 0.740 58.881 58.100 0.068 0.000 1.178 7 Y CB -0.330 38.156 38.460 0.042 0.000 1.010 7 Y HN 0.253 nan 8.280 nan 0.000 0.536 8 I N -0.235 120.504 120.570 0.281 0.000 2.179 8 I HA -0.319 3.851 4.170 0.000 0.000 0.242 8 I C 2.633 178.923 176.117 0.288 0.000 1.088 8 I CA 1.493 62.959 61.300 0.275 0.000 1.357 8 I CB -0.390 37.743 38.000 0.222 0.000 1.051 8 I HN 0.103 nan 8.210 nan 0.000 0.409 9 R N 1.119 121.727 120.500 0.180 0.000 2.080 9 R HA -0.252 4.088 4.340 0.000 0.000 0.236 9 R C 2.210 178.596 176.300 0.144 0.000 1.137 9 R CA 2.199 58.382 56.100 0.138 0.000 0.943 9 R CB -0.455 29.881 30.300 0.061 0.000 0.846 9 R HN 0.344 nan 8.270 nan 0.000 0.431 10 D N -0.346 120.099 120.400 0.076 0.000 2.221 10 D HA -0.162 4.479 4.640 0.000 0.000 0.204 10 D C 1.467 177.803 176.300 0.059 0.000 0.982 10 D CA 1.296 55.316 54.000 0.034 0.000 0.857 10 D CB 0.145 40.915 40.800 -0.049 0.000 0.934 10 D HN 0.461 nan 8.370 nan 0.000 0.475 11 A N -0.139 122.741 122.820 0.099 0.000 1.897 11 A HA -0.121 4.199 4.320 0.000 0.000 0.215 11 A C 1.733 179.277 177.584 -0.066 0.000 1.181 11 A CA 0.536 52.583 52.037 0.016 0.000 0.620 11 A CB -1.188 17.827 19.000 0.025 0.000 0.821 11 A HN 0.329 nan 8.150 nan 0.000 0.443 12 W N 1.120 122.434 121.300 0.024 0.000 3.096 12 W HA 0.104 4.764 4.660 -0.000 0.000 0.241 12 W C 1.603 178.135 176.519 0.022 0.000 1.316 12 W CA 0.698 58.058 57.345 0.025 0.000 1.520 12 W CB 0.051 29.520 29.460 0.015 0.000 1.128 12 W HN 0.491 nan 8.180 nan 0.000 0.707 13 E N -0.307 119.974 120.200 0.135 0.000 2.371 13 E HA -0.023 4.327 4.350 0.000 0.000 0.194 13 E C 0.334 176.962 176.600 0.046 0.000 1.012 13 E CA 0.578 57.034 56.400 0.094 0.000 0.860 13 E CB -0.008 29.727 29.700 0.058 0.000 0.811 13 E HN 0.210 nan 8.360 nan 0.000 0.502 14 N N 1.065 119.759 118.700 -0.010 0.000 2.733 14 N HA 0.088 4.828 4.740 0.000 0.000 0.271 14 N C -2.254 173.178 175.510 -0.131 0.000 1.720 14 N CA -0.789 52.234 53.050 -0.045 0.000 0.803 14 N CB 1.268 39.730 38.487 -0.041 0.000 1.208 14 N HN 0.033 nan 8.380 nan 0.000 0.498 15 P HA -0.101 nan 4.420 nan 0.000 0.227 15 P C 1.113 178.286 177.300 -0.213 0.000 1.145 15 P CA 0.987 63.876 63.100 -0.352 0.000 0.769 15 P CB 0.189 31.715 31.700 -0.290 0.000 0.769 16 G N -1.478 107.255 108.800 -0.111 0.000 3.088 16 G HA2 0.043 4.003 3.960 0.000 0.000 0.217 16 G HA3 0.043 4.003 3.960 0.000 0.000 0.217 16 G C 0.142 174.997 174.900 -0.074 0.000 1.159 16 G CA -0.048 45.011 45.100 -0.069 0.000 0.760 16 G HN 0.189 nan 8.290 nan 0.000 0.550 17 D N -0.727 119.616 120.400 -0.094 0.000 2.467 17 D HA 0.507 5.147 4.640 0.000 0.000 0.245 17 D C 1.105 177.347 176.300 -0.096 0.000 1.038 17 D CA 0.522 54.473 54.000 -0.081 0.000 1.038 17 D CB 1.595 42.359 40.800 -0.061 0.000 1.278 17 D HN 0.206 nan 8.370 nan 0.000 0.564 18 G N 0.505 109.260 108.800 -0.076 0.000 2.581 18 G HA2 -0.361 3.599 3.960 0.000 0.000 0.291 18 G HA3 -0.361 3.599 3.960 0.000 0.000 0.291 18 G C 0.853 175.705 174.900 -0.081 0.000 1.277 18 G CA 0.729 45.786 45.100 -0.071 0.000 0.959 18 G HN 0.565 nan 8.290 nan 0.000 0.554 19 Q N -0.900 118.858 119.800 -0.070 0.000 2.119 19 Q HA -0.012 4.328 4.340 0.000 0.000 0.201 19 Q C 2.792 178.738 176.000 -0.090 0.000 0.972 19 Q CA 1.452 57.215 55.803 -0.065 0.000 0.847 19 Q CB -0.162 28.551 28.738 -0.042 0.000 0.903 19 Q HN 0.476 nan 8.270 nan 0.000 0.433 20 L N 1.018 122.157 121.223 -0.139 0.000 2.079 20 L HA -0.159 4.181 4.340 0.000 0.000 0.210 20 L C 2.128 178.870 176.870 -0.212 0.000 1.081 20 L CA 1.948 56.648 54.840 -0.232 0.000 0.752 20 L CB -0.864 40.936 42.059 -0.431 0.000 0.896 20 L HN 0.127 nan 8.230 nan 0.000 0.433 21 A N -0.723 122.000 122.820 -0.162 0.000 1.845 21 A HA -0.290 4.030 4.320 0.000 0.000 0.215 21 A C 2.342 179.897 177.584 -0.047 0.000 1.195 21 A CA 1.845 53.816 52.037 -0.110 0.000 0.616 21 A CB -0.882 18.061 19.000 -0.095 0.000 0.832 21 A HN 0.575 nan 8.150 nan 0.000 0.443 22 E N -0.467 119.701 120.200 -0.054 0.000 2.118 22 E HA -0.176 4.174 4.350 0.000 0.000 0.195 22 E C 1.972 178.608 176.600 0.059 0.000 0.992 22 E CA 0.957 57.351 56.400 -0.010 0.000 0.804 22 E CB -0.190 29.476 29.700 -0.058 0.000 0.741 22 E HN 0.602 nan 8.360 nan 0.000 0.458 23 L N 0.504 121.717 121.223 -0.017 0.000 2.046 23 L HA -0.233 4.107 4.340 0.000 0.000 0.208 23 L C 2.642 179.450 176.870 -0.103 0.000 1.077 23 L CA 1.165 55.979 54.840 -0.043 0.000 0.747 23 L CB -0.220 41.806 42.059 -0.054 0.000 0.896 23 L HN 0.266 nan 8.230 nan 0.000 0.432 24 Q N -1.304 118.427 119.800 -0.116 0.000 2.079 24 Q HA -0.265 4.075 4.340 0.000 0.000 0.200 24 Q C 1.810 177.709 176.000 -0.168 0.000 0.974 24 Q CA 1.717 57.401 55.803 -0.198 0.000 0.840 24 Q CB -0.578 28.085 28.738 -0.125 0.000 0.898 24 Q HN 0.618 nan 8.270 nan 0.000 0.430 25 W N 2.035 123.220 121.300 -0.192 0.000 2.364 25 W HA -0.222 4.438 4.660 0.000 0.000 0.281 25 W C 1.810 178.223 176.519 -0.177 0.000 1.219 25 W CA 1.706 58.963 57.345 -0.147 0.000 1.220 25 W CB 0.148 29.547 29.460 -0.102 0.000 1.127 25 W HN 0.218 nan 8.180 nan 0.000 0.556 26 Q N -0.565 119.168 119.800 -0.112 0.000 2.084 26 Q HA -0.056 4.284 4.340 0.000 0.000 0.194 26 Q C 2.355 178.090 176.000 -0.442 0.000 0.969 26 Q CA 1.181 56.820 55.803 -0.273 0.000 0.829 26 Q CB -0.371 28.332 28.738 -0.058 0.000 0.904 26 Q HN 0.184 nan 8.270 nan 0.000 0.464 27 R N 0.842 121.022 120.500 -0.534 0.000 2.094 27 R HA -0.215 4.125 4.340 0.000 0.000 0.239 27 R C 2.318 177.889 176.300 -1.214 0.000 1.137 27 R CA 1.893 57.440 56.100 -0.922 0.000 0.943 27 R CB -0.309 29.214 30.300 -1.295 0.000 0.850 27 R HN 0.349 nan 8.270 nan 0.000 0.433 28 Q N 0.454 119.579 119.800 -1.124 0.000 2.173 28 Q HA -0.275 4.065 4.340 0.000 0.000 0.208 28 Q C 2.175 177.930 176.000 -0.409 0.000 0.989 28 Q CA 1.645 56.958 55.803 -0.816 0.000 0.872 28 Q CB -0.190 28.267 28.738 -0.468 0.000 0.909 28 Q HN 0.530 nan 8.270 nan 0.000 0.420 29 Q N 0.586 120.134 119.800 -0.421 0.000 2.096 29 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 29 Q C 1.848 177.748 176.000 -0.167 0.000 0.982 29 Q CA 1.534 57.166 55.803 -0.285 0.000 0.850 29 Q CB -0.047 28.462 28.738 -0.381 0.000 0.901 29 Q HN 0.489 nan 8.270 nan 0.000 0.422 30 E N -0.441 119.635 120.200 -0.205 0.000 2.072 30 E HA -0.155 4.195 4.350 0.000 0.000 0.190 30 E C 1.763 178.421 176.600 0.096 0.000 0.982 30 E CA 0.731 57.095 56.400 -0.061 0.000 0.803 30 E CB -0.049 29.610 29.700 -0.068 0.000 0.755 30 E HN 0.397 nan 8.360 nan 0.000 0.453 31 W N 1.499 122.681 121.300 -0.197 0.000 2.335 31 W HA -0.102 4.558 4.660 0.000 0.000 0.311 31 W C 1.998 178.536 176.519 0.032 0.000 1.213 31 W CA 0.711 57.928 57.345 -0.214 0.000 1.274 31 W CB -0.841 28.189 29.460 -0.717 0.000 1.148 31 W HN 0.045 nan 8.180 nan 0.000 0.498 32 R N 0.186 120.880 120.500 0.323 0.000 2.355 32 R HA -0.131 4.209 4.340 0.000 0.000 0.219 32 R C 1.233 177.655 176.300 0.204 0.000 1.107 32 R CA 0.992 57.301 56.100 0.349 0.000 1.021 32 R CB -0.356 30.097 30.300 0.256 0.000 0.852 32 R HN 0.226 nan 8.270 nan 0.000 0.475 33 N N 0.318 119.110 118.700 0.152 0.000 2.294 33 N HA 0.014 4.754 4.740 0.000 0.000 0.186 33 N C 0.079 175.650 175.510 0.102 0.000 1.107 33 N CA 0.314 53.423 53.050 0.100 0.000 0.884 33 N CB 0.504 39.026 38.487 0.059 0.000 1.030 33 N HN 0.331 nan 8.380 nan 0.000 0.482 34 E N 0.046 120.326 120.200 0.133 0.000 2.405 34 E HA 0.321 4.671 4.350 0.000 0.000 0.253 34 E C 0.883 177.544 176.600 0.101 0.000 1.257 34 E CA -0.480 55.982 56.400 0.104 0.000 0.960 34 E CB 0.690 30.448 29.700 0.098 0.000 1.077 34 E HN 0.059 nan 8.360 nan 0.000 0.512 35 G N -0.308 108.533 108.800 0.069 0.000 2.580 35 G HA2 0.194 4.154 3.960 0.000 0.000 0.225 35 G HA3 0.194 4.154 3.960 0.000 0.000 0.225 35 G C 0.611 175.551 174.900 0.067 0.000 1.521 35 G CA 0.394 45.527 45.100 0.055 0.000 1.068 35 G HN 0.499 nan 8.290 nan 0.000 0.564 36 A N -2.147 120.694 122.820 0.035 0.000 2.014 36 A HA 0.516 4.836 4.320 0.000 0.000 0.210 36 A C 0.376 177.974 177.584 0.023 0.000 1.188 36 A CA 0.699 52.753 52.037 0.027 0.000 0.731 36 A CB 0.285 19.286 19.000 0.001 0.000 0.858 36 A HN 0.572 nan 8.150 nan 0.000 0.464 37 V N 2.074 121.994 119.914 0.009 0.000 2.462 37 V HA 0.349 4.469 4.120 0.000 0.000 0.288 37 V C -1.528 174.580 176.094 0.023 0.000 1.020 37 V CA -0.780 61.529 62.300 0.014 0.000 0.857 37 V CB 1.466 33.277 31.823 -0.020 0.000 1.013 37 V HN 0.320 nan 8.190 nan 0.000 0.431 38 E N 3.548 123.766 120.200 0.029 0.000 2.158 38 E HA 0.407 4.757 4.350 0.000 0.000 0.271 38 E C -0.280 176.361 176.600 0.068 0.000 0.911 38 E CA -0.730 55.690 56.400 0.034 0.000 0.767 38 E CB 2.595 32.288 29.700 -0.012 0.000 1.120 38 E HN 0.600 nan 8.360 nan 0.000 0.405 39 R N 3.666 124.246 120.500 0.134 0.000 2.438 39 R HA 0.367 4.707 4.340 0.000 0.000 0.287 39 R C 0.050 176.381 176.300 0.051 0.000 1.077 39 R CA -0.174 56.008 56.100 0.136 0.000 1.034 39 R CB 0.312 30.736 30.300 0.208 0.000 0.993 39 R HN 0.599 nan 8.270 nan 0.000 0.459 40 I N 0.394 120.973 120.570 0.015 0.000 2.608 40 I HA 0.325 4.495 4.170 0.000 0.000 0.295 40 I C 0.278 176.406 176.117 0.018 0.000 1.049 40 I CA -0.927 60.380 61.300 0.011 0.000 1.063 40 I CB 2.491 40.483 38.000 -0.013 0.000 1.248 40 I HN 0.684 nan 8.210 nan 0.000 0.424 41 E N 2.815 123.035 120.200 0.034 0.000 2.110 41 E HA -0.001 4.349 4.350 0.000 0.000 0.193 41 E C -0.044 176.589 176.600 0.056 0.000 0.988 41 E CA 1.009 57.435 56.400 0.044 0.000 0.804 41 E CB 0.268 29.995 29.700 0.046 0.000 0.745 41 E HN 0.453 nan 8.360 nan 0.000 0.458 42 R N 0.441 120.965 120.500 0.039 0.000 2.621 42 R HA 0.351 4.691 4.340 0.000 0.000 0.284 42 R C -2.736 173.542 176.300 -0.036 0.000 0.998 42 R CA -2.401 53.711 56.100 0.021 0.000 0.895 42 R CB 1.161 31.488 30.300 0.044 0.000 1.195 42 R HN -0.095 nan 8.270 nan 0.000 0.450 43 P HA 0.086 nan 4.420 nan 0.000 0.265 43 P C 0.424 177.691 177.300 -0.056 0.000 1.193 43 P CA 0.148 63.156 63.100 -0.152 0.000 0.765 43 P CB 0.612 32.068 31.700 -0.407 0.000 0.823 44 T N 2.018 116.586 114.554 0.024 0.000 2.995 44 T HA -0.045 4.305 4.350 0.000 0.000 0.269 44 T C 0.647 175.319 174.700 -0.047 0.000 1.091 44 T CA 1.126 63.269 62.100 0.071 0.000 1.128 44 T CB -0.182 68.795 68.868 0.183 0.000 0.891 44 T HN 0.361 nan 8.240 nan 0.000 0.492 45 R N 0.849 121.207 120.500 -0.237 0.000 2.494 45 R HA 0.401 4.741 4.340 0.000 0.000 0.284 45 R C 0.704 176.749 176.300 -0.425 0.000 1.525 45 R CA -0.228 55.591 56.100 -0.468 0.000 1.460 45 R CB 0.451 30.175 30.300 -0.960 0.000 1.134 45 R HN 0.167 nan 8.270 nan 0.000 0.592 46 L N 1.838 122.926 121.223 -0.224 0.000 2.021 46 L HA -0.319 4.021 4.340 0.000 0.000 0.215 46 L C 2.053 178.757 176.870 -0.277 0.000 1.074 46 L CA 2.144 56.858 54.840 -0.211 0.000 0.760 46 L CB -0.136 41.915 42.059 -0.013 0.000 0.889 46 L HN 0.667 nan 8.230 nan 0.000 0.433 47 D N -0.248 120.025 120.400 -0.211 0.000 2.116 47 D HA -0.317 4.323 4.640 0.000 0.000 0.193 47 D C 1.967 178.099 176.300 -0.280 0.000 0.998 47 D CA 1.685 55.543 54.000 -0.238 0.000 0.836 47 D CB -0.319 40.440 40.800 -0.068 0.000 0.951 47 D HN 0.152 nan 8.370 nan 0.000 0.449 48 K N 1.291 121.462 120.400 -0.381 0.000 2.026 48 K HA -0.013 4.307 4.320 0.000 0.000 0.208 48 K C 2.250 178.621 176.600 -0.382 0.000 1.048 48 K CA 1.887 57.898 56.287 -0.460 0.000 0.929 48 K CB -0.782 31.207 32.500 -0.851 0.000 0.713 48 K HN 0.167 nan 8.250 nan 0.000 0.439 49 A N 1.082 123.635 122.820 -0.445 0.000 1.859 49 A HA -0.225 4.095 4.320 0.000 0.000 0.217 49 A C 2.179 179.754 177.584 -0.014 0.000 1.198 49 A CA 2.108 54.037 52.037 -0.180 0.000 0.629 49 A CB -0.674 18.080 19.000 -0.409 0.000 0.830 49 A HN 0.393 nan 8.150 nan 0.000 0.446 50 R N -0.762 119.705 120.500 -0.054 0.000 2.105 50 R HA -0.114 4.226 4.340 0.000 0.000 0.239 50 R C 2.598 178.870 176.300 -0.046 0.000 1.135 50 R CA 1.431 57.528 56.100 -0.004 0.000 0.967 50 R CB -0.484 29.711 30.300 -0.174 0.000 0.861 50 R HN 0.548 nan 8.270 nan 0.000 0.442 51 S N 0.717 116.358 115.700 -0.098 0.000 2.399 51 S HA -0.145 4.325 4.470 0.000 0.000 0.231 51 S C 1.634 176.224 174.600 -0.016 0.000 1.022 51 S CA 1.216 59.376 58.200 -0.067 0.000 0.983 51 S CB 0.076 63.222 63.200 -0.090 0.000 0.803 51 S HN 0.354 nan 8.310 nan 0.000 0.480 52 Q N -0.755 119.048 119.800 0.006 0.000 2.403 52 Q HA 0.262 4.602 4.340 0.000 0.000 0.203 52 Q C 1.224 177.278 176.000 0.091 0.000 0.932 52 Q CA 0.434 56.270 55.803 0.055 0.000 0.945 52 Q CB 0.559 29.348 28.738 0.086 0.000 1.045 52 Q HN 0.681 nan 8.270 nan 0.000 0.511 53 G N 0.203 109.056 108.800 0.088 0.000 2.260 53 G HA2 -0.280 3.680 3.960 0.000 0.000 0.179 53 G HA3 -0.280 3.680 3.960 0.000 0.000 0.179 53 G C -0.196 174.760 174.900 0.093 0.000 1.002 53 G CA -0.414 44.746 45.100 0.100 0.000 0.677 53 G HN 0.361 nan 8.290 nan 0.000 0.486 54 Y N 1.888 122.178 120.300 -0.018 0.000 2.607 54 Y HA 0.473 5.023 4.550 0.000 0.000 0.348 54 Y C 0.460 176.332 175.900 -0.046 0.000 1.261 54 Y CA 0.811 58.891 58.100 -0.034 0.000 1.480 54 Y CB 0.485 38.923 38.460 -0.036 0.000 1.358 54 Y HN 0.168 nan 8.280 nan 0.000 0.630 55 K N 3.274 123.079 120.400 -0.992 0.000 2.575 55 K HA 0.490 4.810 4.320 0.000 0.000 0.255 55 K C -1.561 174.508 176.600 -0.884 0.000 0.953 55 K CA -0.541 55.328 56.287 -0.697 0.000 0.840 55 K CB 1.503 33.800 32.500 -0.339 0.000 1.303 55 K HN 0.722 nan 8.250 nan 0.000 0.438 56 A N 3.932 126.420 122.820 -0.552 0.000 2.639 56 A HA 0.148 4.468 4.320 0.000 0.000 0.295 56 A C -0.164 177.284 177.584 -0.227 0.000 1.443 56 A CA 0.789 52.649 52.037 -0.295 0.000 1.117 56 A CB -0.371 18.588 19.000 -0.069 0.000 1.098 56 A HN 0.664 nan 8.150 nan 0.000 0.552 57 K N 1.930 122.176 120.400 -0.256 0.000 2.597 57 K HA 0.269 4.589 4.320 0.000 0.000 0.282 57 K C -0.947 175.517 176.600 -0.226 0.000 0.975 57 K CA -0.675 55.486 56.287 -0.210 0.000 0.867 57 K CB 0.984 33.352 32.500 -0.220 0.000 1.465 57 K HN 0.657 nan 8.250 nan 0.000 0.417 58 Q N 0.571 120.217 119.800 -0.256 0.000 2.330 58 Q HA 0.242 4.582 4.340 0.000 0.000 0.279 58 Q C 0.680 176.393 176.000 -0.477 0.000 1.024 58 Q CA 1.308 56.894 55.803 -0.363 0.000 0.900 58 Q CB 0.710 29.150 28.738 -0.497 0.000 1.221 58 Q HN 0.944 nan 8.270 nan 0.000 0.396 59 G N 1.128 109.723 108.800 -0.343 0.000 2.195 59 G HA2 -0.242 3.718 3.960 0.000 0.000 0.246 59 G HA3 -0.242 3.718 3.960 0.000 0.000 0.246 59 G C -0.018 174.771 174.900 -0.185 0.000 0.984 59 G CA -0.115 44.840 45.100 -0.242 0.000 0.633 59 G HN 0.478 nan 8.290 nan 0.000 0.525 60 V N 1.568 121.367 119.914 -0.191 0.000 2.370 60 V HA 0.735 4.855 4.120 0.000 0.000 0.279 60 V C 0.119 176.148 176.094 -0.108 0.000 1.029 60 V CA -0.488 61.715 62.300 -0.163 0.000 0.870 60 V CB 1.361 33.044 31.823 -0.233 0.000 0.984 60 V HN 0.284 nan 8.190 nan 0.000 0.451 61 I N 4.978 125.476 120.570 -0.119 0.000 2.740 61 I HA 0.655 4.825 4.170 0.000 0.000 0.303 61 I C -0.298 175.745 176.117 -0.124 0.000 1.044 61 I CA -0.473 60.737 61.300 -0.151 0.000 1.064 61 I CB 2.329 40.130 38.000 -0.332 0.000 1.249 61 I HN 0.295 nan 8.210 nan 0.000 0.433 62 V N 3.088 122.938 119.914 -0.105 0.000 2.823 62 V HA 0.966 5.086 4.120 0.000 0.000 0.312 62 V C -0.613 175.413 176.094 -0.113 0.000 1.072 62 V CA -0.749 61.492 62.300 -0.097 0.000 0.937 62 V CB 1.733 33.524 31.823 -0.053 0.000 1.013 62 V HN 0.882 nan 8.190 nan 0.000 0.430 63 A N 3.361 126.118 122.820 -0.105 0.000 2.517 63 A HA 0.785 5.105 4.320 0.000 0.000 0.297 63 A C -0.844 176.691 177.584 -0.081 0.000 1.050 63 A CA -0.735 51.284 52.037 -0.030 0.000 0.694 63 A CB 1.636 20.710 19.000 0.123 0.000 1.277 63 A HN 0.810 nan 8.150 nan 0.000 0.400 64 R N 2.044 122.479 120.500 -0.108 0.000 2.265 64 R HA 0.621 4.961 4.340 0.000 0.000 0.319 64 R C -1.433 174.828 176.300 -0.065 0.000 1.006 64 R CA -0.182 55.810 56.100 -0.179 0.000 0.880 64 R CB 0.923 30.988 30.300 -0.391 0.000 1.077 64 R HN 0.494 nan 8.270 nan 0.000 0.454 65 V N 3.075 122.983 119.914 -0.010 0.000 2.555 65 V HA 0.312 4.432 4.120 0.000 0.000 0.302 65 V C -0.177 175.960 176.094 0.072 0.000 1.038 65 V CA -0.650 61.670 62.300 0.033 0.000 0.887 65 V CB 1.789 33.614 31.823 0.003 0.000 0.991 65 V HN 0.817 nan 8.190 nan 0.000 0.434 66 S N 3.424 119.145 115.700 0.034 0.000 2.489 66 S HA 0.828 5.298 4.470 0.000 0.000 0.291 66 S C -0.891 173.619 174.600 -0.151 0.000 1.151 66 S CA -0.391 57.717 58.200 -0.153 0.000 1.082 66 S CB 1.357 64.484 63.200 -0.121 0.000 1.019 66 S HN 0.522 nan 8.310 nan 0.000 0.492 67 V N 5.617 125.403 119.914 -0.213 0.000 2.888 67 V HA 0.548 4.668 4.120 0.000 0.000 0.309 67 V C -0.236 175.759 176.094 -0.165 0.000 1.114 67 V CA -1.168 61.049 62.300 -0.139 0.000 0.940 67 V CB 2.085 33.853 31.823 -0.090 0.000 1.021 67 V HN 1.002 nan 8.190 nan 0.000 0.426 68 R N 3.188 123.619 120.500 -0.117 0.000 2.643 68 R HA 0.292 4.632 4.340 0.000 0.000 0.270 68 R C -0.565 175.687 176.300 -0.081 0.000 1.061 68 R CA -0.093 55.945 56.100 -0.103 0.000 1.107 68 R CB 0.228 30.488 30.300 -0.066 0.000 0.999 68 R HN 0.674 nan 8.270 nan 0.000 0.460 69 K N 0.779 121.135 120.400 -0.073 0.000 2.098 69 K HA 0.549 4.869 4.320 0.000 0.000 0.257 69 K C 0.070 176.655 176.600 -0.025 0.000 0.999 69 K CA 0.226 56.487 56.287 -0.043 0.000 0.924 69 K CB 1.093 33.570 32.500 -0.039 0.000 1.028 69 K HN 0.947 nan 8.250 nan 0.000 0.466 70 G N 0.314 109.106 108.800 -0.012 0.000 2.549 70 G HA2 -0.199 3.761 3.960 0.000 0.000 0.404 70 G HA3 -0.199 3.761 3.960 0.000 0.000 0.404 70 G C -0.241 174.656 174.900 -0.006 0.000 1.292 70 G CA -0.396 44.700 45.100 -0.007 0.000 0.935 70 G HN 0.709 nan 8.290 nan 0.000 0.512 71 S N -0.126 115.573 115.700 -0.002 0.000 2.625 71 S HA 0.720 5.190 4.470 0.000 0.000 0.258 71 S C 1.091 175.689 174.600 -0.003 0.000 1.256 71 S CA 0.829 59.029 58.200 -0.001 0.000 0.983 71 S CB 0.703 63.904 63.200 0.002 0.000 1.032 71 S HN 2.456 nan 8.310 nan 0.000 0.572 72 A N 0.293 123.113 122.820 -0.001 0.000 2.462 72 A HA 0.473 4.793 4.320 0.000 0.000 0.243 72 A C 0.170 177.753 177.584 -0.001 0.000 1.076 72 A CA -0.438 51.598 52.037 -0.001 0.000 0.773 72 A CB -0.295 18.706 19.000 0.002 0.000 1.010 72 A HN 0.671 nan 8.150 nan 0.000 0.493 73 R N 1.778 122.276 120.500 -0.003 0.000 2.419 73 R HA 0.249 4.589 4.340 0.000 0.000 0.305 73 R C -0.187 176.113 176.300 -0.000 0.000 1.242 73 R CA 0.385 56.483 56.100 -0.003 0.000 1.105 73 R CB 0.074 30.370 30.300 -0.007 0.000 1.116 73 R HN 0.597 nan 8.270 nan 0.000 0.523 74 K N 2.169 122.571 120.400 0.003 0.000 2.207 74 K HA 0.416 4.736 4.320 0.000 0.000 0.255 74 K C -0.311 176.293 176.600 0.006 0.000 0.941 74 K CA -0.860 55.432 56.287 0.007 0.000 0.825 74 K CB 1.619 34.127 32.500 0.014 0.000 1.119 74 K HN 0.392 nan 8.250 nan 0.000 0.430 75 R N 2.348 122.852 120.500 0.006 0.000 2.357 75 R HA 0.232 4.572 4.340 0.000 0.000 0.296 75 R C 0.321 176.623 176.300 0.004 0.000 1.052 75 R CA -0.633 55.466 56.100 -0.002 0.000 0.988 75 R CB 1.189 31.486 30.300 -0.004 0.000 1.025 75 R HN 0.482 nan 8.270 nan 0.000 0.469 76 R N 2.738 123.225 120.500 -0.022 0.000 2.694 76 R HA -0.010 4.330 4.340 0.000 0.000 0.268 76 R C 0.293 176.548 176.300 -0.074 0.000 1.061 76 R CA -0.405 55.669 56.100 -0.044 0.000 1.133 76 R CB 0.521 30.742 30.300 -0.132 0.000 1.020 76 R HN 0.697 nan 8.270 nan 0.000 0.475 77 H N 2.158 121.228 119.070 -0.001 0.000 2.972 77 H HA 0.009 4.565 4.556 0.000 0.000 0.343 77 H C -0.644 174.683 175.328 -0.001 0.000 1.054 77 H CA 0.309 56.356 56.048 -0.001 0.000 1.412 77 H CB 0.634 30.395 29.762 -0.001 0.000 1.385 77 H HN 0.574 nan 8.280 nan 0.000 0.600 78 K N 1.644 122.062 120.400 0.030 0.000 2.414 78 K HA 0.452 4.772 4.320 0.000 0.000 0.204 78 K C -0.245 176.380 176.600 0.042 0.000 1.026 78 K CA 0.039 56.320 56.287 -0.010 0.000 1.108 78 K CB 0.942 33.434 32.500 -0.014 0.000 0.855 78 K HN 0.717 nan 8.250 nan 0.000 0.517 79 A N 0.044 122.929 122.820 0.109 0.000 2.567 79 A HA 0.677 4.997 4.320 0.000 0.000 0.289 79 A C -0.515 177.148 177.584 0.132 0.000 1.177 79 A CA -0.617 51.475 52.037 0.091 0.000 0.694 79 A CB 0.486 19.520 19.000 0.055 0.000 1.292 79 A HN 0.138 nan 8.150 nan 0.000 0.425 80 G N -0.314 108.528 108.800 0.070 0.000 2.380 80 G HA2 0.484 4.444 3.960 0.000 0.000 0.242 80 G HA3 0.484 4.444 3.960 0.000 0.000 0.242 80 G C -0.296 174.595 174.900 -0.015 0.000 1.298 80 G CA 0.230 45.352 45.100 0.037 0.000 0.878 80 G HN 0.646 nan 8.290 nan 0.000 0.542 81 R N -0.291 120.151 120.500 -0.096 0.000 2.626 81 R HA 0.320 4.660 4.340 0.000 0.000 0.274 81 R C 0.234 176.441 176.300 -0.156 0.000 1.031 81 R CA -0.876 55.122 56.100 -0.170 0.000 0.898 81 R CB 1.392 31.468 30.300 -0.373 0.000 1.222 81 R HN 0.827 nan 8.270 nan 0.000 0.455 82 R N 0.959 121.395 120.500 -0.107 0.000 2.615 82 R HA 0.204 4.544 4.340 0.000 0.000 0.270 82 R C 0.640 176.881 176.300 -0.099 0.000 1.081 82 R CA 0.300 56.353 56.100 -0.080 0.000 1.154 82 R CB 0.669 30.939 30.300 -0.051 0.000 1.063 82 R HN 0.798 nan 8.270 nan 0.000 0.519 83 S N 1.026 116.684 115.700 -0.070 0.000 2.400 83 S HA -0.245 4.225 4.470 0.000 0.000 0.234 83 S C 1.662 176.227 174.600 -0.059 0.000 1.049 83 S CA 1.215 59.377 58.200 -0.062 0.000 1.039 83 S CB -0.284 62.897 63.200 -0.032 0.000 0.856 83 S HN 0.679 nan 8.310 nan 0.000 0.465 84 K N 1.077 121.448 120.400 -0.048 0.000 2.160 84 K HA -0.014 4.306 4.320 0.000 0.000 0.206 84 K C 1.330 177.903 176.600 -0.045 0.000 1.047 84 K CA 0.988 57.253 56.287 -0.037 0.000 0.930 84 K CB -0.182 32.300 32.500 -0.030 0.000 0.720 84 K HN 0.373 nan 8.250 nan 0.000 0.450 85 R N 0.160 120.617 120.500 -0.073 0.000 2.507 85 R HA 0.132 4.472 4.340 0.000 0.000 0.298 85 R C 0.993 177.217 176.300 -0.126 0.000 0.999 85 R CA 0.086 56.139 56.100 -0.079 0.000 1.082 85 R CB 0.299 30.552 30.300 -0.077 0.000 1.246 85 R HN 0.298 nan 8.270 nan 0.000 0.553 86 Q N 0.087 119.800 119.800 -0.145 0.000 2.360 86 Q HA 0.158 4.498 4.340 0.000 0.000 0.202 86 Q C 0.662 176.697 176.000 0.058 0.000 0.915 86 Q CA -0.054 55.652 55.803 -0.163 0.000 0.943 86 Q CB 0.885 29.513 28.738 -0.184 0.000 1.064 86 Q HN 0.215 nan 8.270 nan 0.000 0.511 87 G N -0.424 108.393 108.800 0.028 0.000 2.527 87 G HA2 0.278 4.238 3.960 0.000 0.000 0.248 87 G HA3 0.278 4.238 3.960 0.000 0.000 0.248 87 G C 0.377 175.312 174.900 0.058 0.000 1.231 87 G CA -0.301 44.824 45.100 0.042 0.000 0.838 87 G HN 0.091 nan 8.290 nan 0.000 0.570 88 V N 0.149 120.090 119.914 0.046 0.000 3.359 88 V HA -0.004 4.116 4.120 0.000 0.000 0.204 88 V C 2.639 178.747 176.094 0.023 0.000 1.410 88 V CA 1.316 63.639 62.300 0.038 0.000 1.303 88 V CB -0.197 31.649 31.823 0.038 0.000 1.198 88 V HN 0.691 nan 8.190 nan 0.000 0.531 89 T N 0.584 115.150 114.554 0.020 0.000 2.746 89 T HA -0.163 4.187 4.350 0.000 0.000 0.267 89 T C 1.786 176.493 174.700 0.012 0.000 1.039 89 T CA 1.717 63.825 62.100 0.014 0.000 1.142 89 T CB -0.154 68.722 68.868 0.013 0.000 0.866 89 T HN 0.276 nan 8.240 nan 0.000 0.444 90 R N -0.064 120.444 120.500 0.013 0.000 2.300 90 R HA 0.305 4.645 4.340 0.000 0.000 0.199 90 R C 0.230 176.536 176.300 0.009 0.000 0.920 90 R CA -0.087 56.019 56.100 0.010 0.000 1.046 90 R CB 0.010 30.316 30.300 0.010 0.000 0.984 90 R HN 0.374 nan 8.270 nan 0.000 0.493 91 I N 2.151 122.728 120.570 0.011 0.000 2.618 91 I HA -0.036 4.134 4.170 0.000 0.000 0.284 91 I C 0.627 176.748 176.117 0.007 0.000 1.146 91 I CA 0.502 61.808 61.300 0.009 0.000 1.425 91 I CB 0.789 38.796 38.000 0.012 0.000 1.383 91 I HN 0.115 nan 8.210 nan 0.000 0.562 92 T N 4.133 118.690 114.554 0.005 0.000 2.924 92 T HA 0.552 4.902 4.350 0.000 0.000 0.291 92 T C -0.067 174.634 174.700 0.002 0.000 1.045 92 T CA -1.242 60.860 62.100 0.003 0.000 1.015 92 T CB 1.716 70.586 68.868 0.004 0.000 1.103 92 T HN 0.374 nan 8.240 nan 0.000 0.496 93 R N 0.826 121.326 120.500 -0.000 0.000 2.615 93 R HA 0.365 4.705 4.340 0.000 0.000 0.270 93 R C 1.020 177.319 176.300 -0.002 0.000 1.081 93 R CA -0.605 55.494 56.100 -0.001 0.000 1.154 93 R CB 0.743 31.040 30.300 -0.005 0.000 1.063 93 R HN 0.738 nan 8.270 nan 0.000 0.519 94 R N 0.484 120.983 120.500 -0.001 0.000 2.310 94 R HA 0.068 4.408 4.340 0.000 0.000 0.202 94 R C 0.403 176.700 176.300 -0.005 0.000 0.933 94 R CA 0.402 56.502 56.100 -0.001 0.000 1.054 94 R CB 0.278 30.579 30.300 0.001 0.000 0.985 94 R HN 0.289 nan 8.270 nan 0.000 0.489 95 K N 2.413 122.807 120.400 -0.009 0.000 2.235 95 K HA 0.045 4.365 4.320 0.000 0.000 0.266 95 K C -0.759 175.826 176.600 -0.026 0.000 0.980 95 K CA -0.639 55.637 56.287 -0.018 0.000 0.849 95 K CB 1.013 33.502 32.500 -0.018 0.000 1.098 95 K HN 0.002 nan 8.250 nan 0.000 0.445 96 D N 3.940 124.321 120.400 -0.032 0.000 2.362 96 D HA -0.028 4.612 4.640 0.000 0.000 0.242 96 D C 1.405 177.664 176.300 -0.069 0.000 1.132 96 D CA -0.230 53.748 54.000 -0.036 0.000 0.907 96 D CB 0.894 41.680 40.800 -0.024 0.000 1.195 96 D HN 0.488 nan 8.370 nan 0.000 0.429 97 I N 0.054 120.586 120.570 -0.064 0.000 2.300 97 I HA -0.352 3.818 4.170 0.000 0.000 0.252 97 I C 2.618 178.583 176.117 -0.254 0.000 1.119 97 I CA 1.468 62.706 61.300 -0.103 0.000 1.384 97 I CB -0.341 37.638 38.000 -0.034 0.000 1.062 97 I HN 0.550 nan 8.210 nan 0.000 0.426 98 Q N 0.852 120.454 119.800 -0.330 0.000 2.167 98 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 98 Q C 2.317 178.111 176.000 -0.343 0.000 0.970 98 Q CA 1.399 56.846 55.803 -0.593 0.000 0.855 98 Q CB 0.076 28.600 28.738 -0.356 0.000 0.911 98 Q HN 0.376 nan 8.270 nan 0.000 0.438 99 R N -0.858 119.522 120.500 -0.200 0.000 2.090 99 R HA -0.055 4.285 4.340 0.000 0.000 0.228 99 R C 2.231 178.443 176.300 -0.146 0.000 1.110 99 R CA 1.081 57.091 56.100 -0.150 0.000 0.973 99 R CB 0.030 30.270 30.300 -0.099 0.000 0.869 99 R HN 0.126 nan 8.270 nan 0.000 0.440 100 V N 0.804 120.640 119.914 -0.130 0.000 2.287 100 V HA -0.291 3.829 4.120 0.000 0.000 0.248 100 V C 2.362 178.389 176.094 -0.110 0.000 1.053 100 V CA 2.081 64.324 62.300 -0.096 0.000 1.027 100 V CB -0.811 30.964 31.823 -0.081 0.000 0.646 100 V HN 0.463 nan 8.190 nan 0.000 0.447 101 A N -0.355 122.365 122.820 -0.165 0.000 1.902 101 A HA -0.251 4.069 4.320 0.000 0.000 0.217 101 A C 2.185 179.691 177.584 -0.129 0.000 1.181 101 A CA 1.916 53.862 52.037 -0.152 0.000 0.623 101 A CB -0.511 18.347 19.000 -0.237 0.000 0.818 101 A HN 0.639 nan 8.150 nan 0.000 0.443 102 E N -0.384 119.716 120.200 -0.166 0.000 2.153 102 E HA -0.199 4.151 4.350 0.000 0.000 0.194 102 E C 1.957 178.455 176.600 -0.169 0.000 0.988 102 E CA 1.286 57.594 56.400 -0.153 0.000 0.811 102 E CB -0.159 29.439 29.700 -0.168 0.000 0.746 102 E HN 0.742 nan 8.360 nan 0.000 0.466 103 E N 0.549 120.643 120.200 -0.178 0.000 2.076 103 E HA -0.088 4.262 4.350 0.000 0.000 0.190 103 E C 2.145 178.738 176.600 -0.012 0.000 0.979 103 E CA 0.359 56.641 56.400 -0.197 0.000 0.807 103 E CB 0.032 29.665 29.700 -0.111 0.000 0.761 103 E HN 0.119 nan 8.360 nan 0.000 0.454 104 R N 0.555 121.053 120.500 -0.004 0.000 2.105 104 R HA -0.124 4.216 4.340 0.000 0.000 0.239 104 R C 2.300 178.620 176.300 0.034 0.000 1.135 104 R CA 1.163 57.276 56.100 0.023 0.000 0.967 104 R CB -0.228 30.069 30.300 -0.005 0.000 0.861 104 R HN 0.093 nan 8.270 nan 0.000 0.442 105 A N 0.058 122.901 122.820 0.038 0.000 1.855 105 A HA -0.166 4.154 4.320 0.000 0.000 0.215 105 A C 2.153 179.866 177.584 0.215 0.000 1.191 105 A CA 1.727 53.841 52.037 0.129 0.000 0.613 105 A CB -0.758 18.307 19.000 0.110 0.000 0.829 105 A HN 0.297 nan 8.150 nan 0.000 0.442 106 S N -0.743 115.032 115.700 0.125 0.000 2.400 106 S HA -0.191 4.279 4.470 0.000 0.000 0.232 106 S C 2.154 176.911 174.600 0.261 0.000 1.025 106 S CA 1.556 59.858 58.200 0.171 0.000 0.993 106 S CB -0.363 62.828 63.200 -0.015 0.000 0.808 106 S HN 0.581 nan 8.310 nan 0.000 0.478 107 R N -0.238 120.414 120.500 0.252 0.000 2.115 107 R HA -0.013 4.327 4.340 0.000 0.000 0.230 107 R C 2.319 178.639 176.300 0.033 0.000 1.111 107 R CA 1.676 57.889 56.100 0.187 0.000 0.976 107 R CB -0.659 29.735 30.300 0.157 0.000 0.870 107 R HN 0.378 nan 8.270 nan 0.000 0.445 108 T N 0.157 114.675 114.554 -0.059 0.000 2.867 108 T HA -0.075 4.275 4.350 0.000 0.000 0.268 108 T C 0.315 174.712 174.700 -0.505 0.000 1.057 108 T CA 1.079 62.975 62.100 -0.339 0.000 1.136 108 T CB -0.021 68.524 68.868 -0.538 0.000 0.874 108 T HN 0.064 nan 8.240 nan 0.000 0.466 109 F N 1.520 121.489 119.950 0.031 0.000 2.438 109 F HA 0.314 4.841 4.527 0.000 0.000 0.315 109 F C -1.552 174.271 175.800 0.037 0.000 1.258 109 F CA -2.577 55.438 58.000 0.024 0.000 1.180 109 F CB 1.033 40.040 39.000 0.013 0.000 1.412 109 F HN -0.056 nan 8.300 nan 0.000 0.544 110 P HA -0.290 nan 4.420 nan 0.000 0.219 110 P C 1.011 178.377 177.300 0.110 0.000 1.151 110 P CA 1.785 64.951 63.100 0.110 0.000 0.850 110 P CB 0.173 31.903 31.700 0.049 0.000 0.784 111 N N -0.521 118.248 118.700 0.114 0.000 2.424 111 N HA -0.014 4.726 4.740 0.000 0.000 0.178 111 N C 0.898 176.450 175.510 0.070 0.000 1.060 111 N CA 0.249 53.347 53.050 0.080 0.000 0.901 111 N CB -0.571 37.956 38.487 0.068 0.000 0.979 111 N HN 0.222 nan 8.380 nan 0.000 0.451 112 L N 0.611 121.891 121.223 0.096 0.000 2.454 112 L HA 0.430 4.771 4.340 0.000 0.000 0.256 112 L C 0.452 177.343 176.870 0.035 0.000 1.136 112 L CA -0.776 54.086 54.840 0.036 0.000 0.804 112 L CB 0.742 42.795 42.059 -0.010 0.000 1.181 112 L HN -0.090 nan 8.230 nan 0.000 0.469 113 R N 0.035 120.522 120.500 -0.023 0.000 2.621 113 R HA 0.494 4.834 4.340 0.000 0.000 0.292 113 R C -1.217 175.050 176.300 -0.056 0.000 0.969 113 R CA -0.910 55.175 56.100 -0.026 0.000 0.887 113 R CB 2.310 32.580 30.300 -0.050 0.000 1.180 113 R HN 0.260 nan 8.270 nan 0.000 0.450 114 V N 4.224 124.110 119.914 -0.048 0.000 2.655 114 V HA -0.037 4.083 4.120 0.000 0.000 0.300 114 V C 1.016 177.098 176.094 -0.020 0.000 1.044 114 V CA 0.205 62.472 62.300 -0.054 0.000 1.095 114 V CB 1.072 32.845 31.823 -0.084 0.000 0.952 114 V HN 0.670 nan 8.190 nan 0.000 0.485 115 L N 3.369 124.587 121.223 -0.009 0.000 2.445 115 L HA 0.457 4.797 4.340 0.000 0.000 0.207 115 L C 0.515 177.435 176.870 0.083 0.000 1.053 115 L CA 1.268 56.140 54.840 0.053 0.000 0.841 115 L CB 0.526 42.599 42.059 0.023 0.000 1.074 115 L HN 0.827 nan 8.230 nan 0.000 0.479 116 N N -1.030 117.694 118.700 0.041 0.000 3.465 116 N HA 0.226 4.966 4.740 0.000 0.000 0.244 116 N C -1.528 173.985 175.510 0.006 0.000 1.454 116 N CA 0.440 53.517 53.050 0.045 0.000 0.865 116 N CB 1.588 40.129 38.487 0.089 0.000 1.439 116 N HN 0.152 nan 8.380 nan 0.000 0.480 117 S N -0.479 115.230 115.700 0.014 0.000 2.588 117 S HA 0.810 5.280 4.470 0.000 0.000 0.269 117 S C -1.801 172.816 174.600 0.027 0.000 1.157 117 S CA -0.736 57.416 58.200 -0.080 0.000 0.824 117 S CB 1.828 64.964 63.200 -0.107 0.000 1.126 117 S HN 0.631 nan 8.310 nan 0.000 0.464 118 Y N -1.377 118.941 120.300 0.031 0.000 2.638 118 Y HA 0.835 5.386 4.550 0.000 0.000 0.335 118 Y C -0.288 175.617 175.900 0.007 0.000 1.155 118 Y CA -0.956 57.155 58.100 0.018 0.000 1.046 118 Y CB 0.886 39.295 38.460 -0.085 0.000 1.303 118 Y HN 0.864 nan 8.280 nan 0.000 0.460 119 S N 0.354 116.128 115.700 0.124 0.000 2.584 119 S HA 0.510 4.980 4.470 0.000 0.000 0.273 119 S C 0.042 174.629 174.600 -0.022 0.000 1.311 119 S CA 0.073 58.166 58.200 -0.178 0.000 1.034 119 S CB 0.733 63.852 63.200 -0.135 0.000 0.939 119 S HN 1.438 nan 8.310 nan 0.000 0.513 120 V N 0.986 120.890 119.914 -0.017 0.000 3.017 120 V HA 0.731 4.851 4.120 0.000 0.000 0.354 120 V C 0.671 177.104 176.094 0.565 0.000 1.389 120 V CA 0.176 62.584 62.300 0.180 0.000 1.163 120 V CB -0.811 31.086 31.823 0.124 0.000 1.178 120 V HN 1.454 nan 8.190 nan 0.000 0.547 121 G N 0.815 109.885 108.800 0.450 0.000 2.566 121 G HA2 0.234 4.194 3.960 0.000 0.000 0.599 121 G HA3 0.234 4.194 3.960 0.000 0.000 0.599 121 G C -0.918 174.276 174.900 0.490 0.000 1.292 121 G CA -0.089 45.302 45.100 0.486 0.000 0.922 121 G HN 1.566 nan 8.290 nan 0.000 0.514 122 Q N -0.892 119.185 119.800 0.461 0.000 2.479 122 Q HA 0.607 4.947 4.340 0.000 0.000 0.276 122 Q C -0.794 175.407 176.000 0.335 0.000 0.989 122 Q CA -0.295 55.719 55.803 0.352 0.000 0.864 122 Q CB 1.773 30.591 28.738 0.135 0.000 1.444 122 Q HN 0.817 nan 8.270 nan 0.000 0.388 123 D N 1.127 121.689 120.400 0.269 0.000 2.509 123 D HA 0.362 5.002 4.640 0.000 0.000 0.275 123 D C 1.072 177.430 176.300 0.096 0.000 1.189 123 D CA 0.036 54.170 54.000 0.223 0.000 1.098 123 D CB -0.309 40.656 40.800 0.275 0.000 1.177 123 D HN 0.637 nan 8.370 nan 0.000 0.599 124 G N -1.673 107.172 108.800 0.075 0.000 2.572 124 G HA2 -0.118 3.842 3.960 0.000 0.000 0.216 124 G HA3 -0.118 3.842 3.960 0.000 0.000 0.216 124 G C 1.079 175.984 174.900 0.008 0.000 1.133 124 G CA 0.459 45.584 45.100 0.043 0.000 0.791 124 G HN 0.561 nan 8.290 nan 0.000 0.538 125 R N -0.523 119.965 120.500 -0.020 0.000 2.549 125 R HA 0.295 4.635 4.340 0.000 0.000 0.344 125 R C 0.200 176.427 176.300 -0.122 0.000 0.979 125 R CA -0.278 55.791 56.100 -0.051 0.000 1.140 125 R CB 0.014 30.295 30.300 -0.031 0.000 1.377 125 R HN 0.454 nan 8.270 nan 0.000 0.541 126 Q N 0.574 120.247 119.800 -0.212 0.000 2.522 126 Q HA 0.458 4.798 4.340 0.000 0.000 0.285 126 Q C -1.783 173.929 176.000 -0.480 0.000 0.982 126 Q CA -1.193 54.385 55.803 -0.374 0.000 0.805 126 Q CB 1.779 30.189 28.738 -0.546 0.000 1.457 126 Q HN -0.019 nan 8.270 nan 0.000 0.394 127 K N 0.683 120.824 120.400 -0.432 0.000 2.318 127 K HA 0.554 4.874 4.320 0.000 0.000 0.249 127 K C -1.285 175.130 176.600 -0.309 0.000 0.942 127 K CA -0.657 55.480 56.287 -0.250 0.000 0.808 127 K CB 1.970 34.478 32.500 0.014 0.000 1.189 127 K HN 0.442 nan 8.250 nan 0.000 0.428 128 W N 1.325 122.636 121.300 0.018 0.000 2.666 128 W HA 0.325 4.985 4.660 0.000 0.000 0.334 128 W C -0.191 176.191 176.519 -0.229 0.000 1.051 128 W CA -0.405 56.902 57.345 -0.064 0.000 1.224 128 W CB 1.744 31.118 29.460 -0.142 0.000 1.405 128 W HN 0.632 nan 8.180 nan 0.000 0.513 129 H N 0.184 119.264 119.070 0.018 0.000 2.930 129 H HA 0.247 4.803 4.556 0.000 0.000 0.371 129 H C -1.071 174.091 175.328 -0.277 0.000 1.169 129 H CA -0.677 55.293 56.048 -0.131 0.000 1.157 129 H CB 2.370 32.056 29.762 -0.126 0.000 1.789 129 H HN 0.217 nan 8.280 nan 0.000 0.547 130 E N 1.532 121.467 120.200 -0.442 0.000 2.151 130 E HA 0.475 4.825 4.350 0.000 0.000 0.275 130 E C -0.949 175.325 176.600 -0.542 0.000 0.936 130 E CA -0.703 55.371 56.400 -0.543 0.000 0.777 130 E CB 1.554 30.818 29.700 -0.726 0.000 1.108 130 E HN 0.206 nan 8.360 nan 0.000 0.401 131 V N 4.980 124.722 119.914 -0.286 0.000 2.581 131 V HA 0.407 4.527 4.120 0.000 0.000 0.303 131 V C -0.046 175.958 176.094 -0.150 0.000 1.041 131 V CA -0.722 61.461 62.300 -0.196 0.000 0.907 131 V CB 1.556 33.310 31.823 -0.115 0.000 0.994 131 V HN 0.607 nan 8.190 nan 0.000 0.442 132 I N 5.277 125.792 120.570 -0.093 0.000 2.321 132 I HA 0.458 4.628 4.170 0.000 0.000 0.291 132 I C -0.779 175.297 176.117 -0.068 0.000 0.998 132 I CA -0.236 61.041 61.300 -0.039 0.000 1.227 132 I CB 1.307 39.340 38.000 0.055 0.000 1.368 132 I HN 0.370 nan 8.210 nan 0.000 0.466 133 L N 7.068 128.218 121.223 -0.122 0.000 2.303 133 L HA 0.628 4.968 4.340 0.000 0.000 0.266 133 L C -0.518 176.262 176.870 -0.150 0.000 1.011 133 L CA -0.643 54.109 54.840 -0.148 0.000 0.818 133 L CB 1.768 43.691 42.059 -0.226 0.000 1.326 133 L HN 0.315 nan 8.230 nan 0.000 0.435 134 I N 0.358 120.842 120.570 -0.145 0.000 2.647 134 I HA 0.244 4.414 4.170 0.000 0.000 0.295 134 I C -0.994 175.050 176.117 -0.123 0.000 1.078 134 I CA -0.436 60.772 61.300 -0.153 0.000 1.048 134 I CB 1.937 39.818 38.000 -0.199 0.000 1.239 134 I HN 0.556 nan 8.210 nan 0.000 0.421 135 D N 8.210 128.549 120.400 -0.101 0.000 2.422 135 D HA 0.225 4.865 4.640 0.000 0.000 0.227 135 D C -1.518 174.756 176.300 -0.043 0.000 1.190 135 D CA -1.994 51.980 54.000 -0.044 0.000 0.905 135 D CB 1.344 42.149 40.800 0.008 0.000 1.034 135 D HN 0.224 nan 8.370 nan 0.000 0.507 136 P HA -0.064 nan 4.420 nan 0.000 0.236 136 P C 0.327 177.609 177.300 -0.031 0.000 1.172 136 P CA 0.493 63.551 63.100 -0.071 0.000 0.759 136 P CB 0.536 32.193 31.700 -0.072 0.000 0.843 137 N N -1.679 117.020 118.700 -0.002 0.000 2.250 137 N HA -0.019 4.721 4.740 0.000 0.000 0.190 137 N C 0.562 176.080 175.510 0.014 0.000 1.116 137 N CA 0.014 53.064 53.050 0.000 0.000 0.881 137 N CB -0.197 38.287 38.487 -0.005 0.000 1.006 137 N HN 0.275 nan 8.380 nan 0.000 0.491 138 H N 3.919 122.960 119.070 -0.048 0.000 2.767 138 H HA 0.107 4.663 4.556 0.000 0.000 0.316 138 H C -1.455 173.845 175.328 -0.047 0.000 1.059 138 H CA -1.300 54.721 56.048 -0.045 0.000 1.461 138 H CB 1.607 31.338 29.762 -0.052 0.000 1.475 138 H HN -0.003 nan 8.280 nan 0.000 0.531 139 P HA -0.131 nan 4.420 nan 0.000 0.221 139 P C 1.031 178.443 177.300 0.186 0.000 1.145 139 P CA 1.292 64.458 63.100 0.110 0.000 0.795 139 P CB 0.096 31.803 31.700 0.011 0.000 0.775 140 A N -0.390 122.681 122.820 0.419 0.000 2.070 140 A HA -0.107 4.213 4.320 0.000 0.000 0.220 140 A C 2.226 179.788 177.584 -0.036 0.000 1.159 140 A CA 1.172 53.248 52.037 0.065 0.000 0.656 140 A CB -1.241 17.616 19.000 -0.237 0.000 0.800 140 A HN 0.204 nan 8.150 nan 0.000 0.453 141 I N -1.669 118.890 120.570 -0.018 0.000 3.081 141 I HA -0.110 4.060 4.170 0.000 0.000 0.274 141 I C 2.284 178.369 176.117 -0.053 0.000 1.178 141 I CA 0.378 61.633 61.300 -0.075 0.000 1.460 141 I CB -0.166 37.769 38.000 -0.109 0.000 1.137 141 I HN 0.303 nan 8.210 nan 0.000 0.443 142 Q N 0.905 120.696 119.800 -0.014 0.000 2.364 142 Q HA -0.095 4.245 4.340 0.000 0.000 0.209 142 Q C 0.922 176.917 176.000 -0.009 0.000 0.977 142 Q CA 0.872 56.664 55.803 -0.017 0.000 0.885 142 Q CB -0.045 28.692 28.738 -0.002 0.000 0.941 142 Q HN 0.478 nan 8.270 nan 0.000 0.464 143 N N 0.404 119.101 118.700 -0.004 0.000 2.205 143 N HA -0.010 4.730 4.740 0.000 0.000 0.201 143 N C -0.567 174.939 175.510 -0.006 0.000 1.128 143 N CA 0.205 53.255 53.050 -0.000 0.000 0.867 143 N CB 0.569 39.060 38.487 0.006 0.000 0.996 143 N HN 0.144 nan 8.380 nan 0.000 0.503 144 D N 1.418 121.806 120.400 -0.020 0.000 2.347 144 D HA 0.052 4.692 4.640 0.000 0.000 0.235 144 D C 0.280 176.583 176.300 0.005 0.000 1.149 144 D CA -0.185 53.802 54.000 -0.021 0.000 0.850 144 D CB 1.014 41.783 40.800 -0.052 0.000 1.061 144 D HN -0.052 nan 8.370 nan 0.000 0.487 145 D N 2.291 122.704 120.400 0.022 0.000 2.311 145 D HA -0.129 4.511 4.640 0.000 0.000 0.212 145 D C 0.347 176.699 176.300 0.087 0.000 0.972 145 D CA 0.888 54.917 54.000 0.048 0.000 0.887 145 D CB 0.430 41.252 40.800 0.037 0.000 0.915 145 D HN 0.534 nan 8.370 nan 0.000 0.497 146 D N -0.565 119.882 120.400 0.077 0.000 2.363 146 D HA 0.146 4.786 4.640 0.000 0.000 0.214 146 D C 1.592 178.007 176.300 0.192 0.000 1.093 146 D CA 0.064 54.144 54.000 0.133 0.000 0.837 146 D CB 1.038 41.886 40.800 0.080 0.000 0.948 146 D HN 0.269 nan 8.370 nan 0.000 0.507 147 L N -0.534 120.731 121.223 0.070 0.000 3.503 147 L HA -0.040 4.300 4.340 0.000 0.000 0.327 147 L C 1.899 178.514 176.870 -0.424 0.000 1.108 147 L CA 0.179 54.892 54.840 -0.212 0.000 1.214 147 L CB 0.111 42.045 42.059 -0.209 0.000 1.806 147 L HN -0.164 nan 8.230 nan 0.000 0.610 148 S N 0.962 116.575 115.700 -0.144 0.000 2.488 148 S HA -0.205 4.265 4.470 0.000 0.000 0.246 148 S C 1.692 176.246 174.600 -0.076 0.000 0.992 148 S CA 1.182 59.316 58.200 -0.110 0.000 0.963 148 S CB -0.754 62.438 63.200 -0.013 0.000 0.754 148 S HN 0.689 nan 8.310 nan 0.000 0.519 149 W N 1.139 122.437 121.300 -0.005 0.000 2.374 149 W HA 0.092 4.752 4.660 0.000 0.000 0.288 149 W C 1.663 178.182 176.519 -0.001 0.000 1.218 149 W CA 0.250 57.593 57.345 -0.003 0.000 1.245 149 W CB -0.824 28.634 29.460 -0.004 0.000 1.126 149 W HN 0.361 nan 8.180 nan 0.000 0.545 150 I N 1.131 121.209 120.570 -0.819 0.000 3.334 150 I HA -0.131 4.039 4.170 0.000 0.000 0.282 150 I C 1.406 177.347 176.117 -0.292 0.000 1.313 150 I CA 0.648 61.484 61.300 -0.773 0.000 1.396 150 I CB -0.131 37.074 38.000 -1.325 0.000 1.054 150 I HN -0.061 nan 8.210 nan 0.000 0.495 151 C N 1.193 120.382 119.300 -0.185 0.000 2.563 151 C HA 0.336 4.796 4.460 0.000 0.000 0.268 151 C C 1.622 176.600 174.990 -0.020 0.000 1.365 151 C CA -0.139 58.825 59.018 -0.090 0.000 1.754 151 C CB -1.415 26.282 27.740 -0.072 0.000 1.932 151 C HN 0.546 nan 8.230 nan 0.000 0.536 152 A N 1.326 124.160 122.820 0.024 0.000 2.483 152 A HA 0.156 4.476 4.320 0.000 0.000 0.238 152 A C 1.076 178.686 177.584 0.044 0.000 1.070 152 A CA 0.180 52.246 52.037 0.049 0.000 0.770 152 A CB 0.237 19.290 19.000 0.088 0.000 1.008 152 A HN 0.452 nan 8.150 nan 0.000 0.497 153 D N 1.220 121.643 120.400 0.037 0.000 2.133 153 D HA -0.196 4.444 4.640 0.000 0.000 0.195 153 D C 1.148 177.476 176.300 0.046 0.000 0.997 153 D CA 2.132 56.153 54.000 0.034 0.000 0.840 153 D CB -0.332 40.485 40.800 0.028 0.000 0.947 153 D HN 0.849 nan 8.370 nan 0.000 0.452 154 D N -0.115 120.317 120.400 0.055 0.000 2.392 154 D HA -0.111 4.529 4.640 0.000 0.000 0.228 154 D C 1.234 177.583 176.300 0.081 0.000 1.003 154 D CA 0.463 54.500 54.000 0.062 0.000 0.917 154 D CB -0.167 40.667 40.800 0.057 0.000 0.890 154 D HN 0.049 nan 8.370 nan 0.000 0.532 155 Q N -0.046 119.807 119.800 0.089 0.000 2.247 155 Q HA 0.322 4.662 4.340 0.000 0.000 0.204 155 Q C 0.093 176.142 176.000 0.082 0.000 0.872 155 Q CA -0.105 55.764 55.803 0.110 0.000 0.951 155 Q CB 0.753 29.571 28.738 0.134 0.000 1.099 155 Q HN 0.424 nan 8.270 nan 0.000 0.501 156 A N 1.722 124.585 122.820 0.071 0.000 2.492 156 A HA 0.140 4.460 4.320 0.000 0.000 0.254 156 A C 0.129 177.781 177.584 0.113 0.000 1.091 156 A CA -0.031 52.050 52.037 0.075 0.000 0.768 156 A CB 0.100 19.135 19.000 0.058 0.000 1.028 156 A HN 0.389 nan 8.150 nan 0.000 0.498 157 D N 0.830 121.325 120.400 0.158 0.000 2.837 157 D HA -0.225 4.415 4.640 0.000 0.000 0.230 157 D C 1.358 177.794 176.300 0.227 0.000 1.152 157 D CA 1.301 55.483 54.000 0.303 0.000 0.736 157 D CB -0.849 40.150 40.800 0.332 0.000 1.084 157 D HN 0.947 nan 8.370 nan 0.000 0.429 158 R N -0.394 120.175 120.500 0.114 0.000 2.139 158 R HA -0.131 4.209 4.340 0.000 0.000 0.243 158 R C 1.976 178.276 176.300 -0.000 0.000 1.145 158 R CA 1.456 57.600 56.100 0.073 0.000 0.976 158 R CB -0.653 29.699 30.300 0.087 0.000 0.866 158 R HN 0.292 nan 8.270 nan 0.000 0.449 159 V N 1.050 120.889 119.914 -0.125 0.000 2.427 159 V HA -0.156 3.964 4.120 0.000 0.000 0.248 159 V C 1.589 177.486 176.094 -0.329 0.000 1.051 159 V CA 1.461 63.586 62.300 -0.291 0.000 1.048 159 V CB -0.426 31.096 31.823 -0.501 0.000 0.666 159 V HN 0.323 nan 8.190 nan 0.000 0.456 160 F N 0.213 120.171 119.950 0.012 0.000 2.604 160 F HA 0.124 4.651 4.527 0.000 0.000 0.298 160 F C 2.210 178.014 175.800 0.007 0.000 1.131 160 F CA 0.667 58.671 58.000 0.007 0.000 1.457 160 F CB -0.114 38.889 39.000 0.006 0.000 1.095 160 F HN 0.051 nan 8.300 nan 0.000 0.574 161 R N -0.205 120.372 120.500 0.128 0.000 2.509 161 R HA 0.268 4.608 4.340 0.000 0.000 0.300 161 R C 1.292 177.617 176.300 0.042 0.000 0.985 161 R CA 0.445 56.597 56.100 0.088 0.000 1.092 161 R CB 0.419 30.771 30.300 0.088 0.000 1.237 161 R HN 0.249 nan 8.270 nan 0.000 0.546 162 G N 1.425 110.233 108.800 0.014 0.000 2.153 162 G HA2 -0.274 3.686 3.960 0.000 0.000 0.252 162 G HA3 -0.274 3.686 3.960 0.000 0.000 0.252 162 G C 0.617 175.517 174.900 -0.001 0.000 0.994 162 G CA 0.078 45.176 45.100 -0.003 0.000 0.698 162 G HN 0.326 nan 8.290 nan 0.000 0.521 163 L N 0.338 121.567 121.223 0.010 0.000 2.610 163 L HA 0.140 4.480 4.340 0.000 0.000 0.232 163 L C 1.766 178.648 176.870 0.020 0.000 1.149 163 L CA 0.530 55.382 54.840 0.020 0.000 0.872 163 L CB -0.340 41.747 42.059 0.046 0.000 0.992 163 L HN 0.282 nan 8.230 nan 0.000 0.447 164 T N -0.539 114.016 114.554 0.001 0.000 2.816 164 T HA 0.276 4.626 4.350 0.000 0.000 0.282 164 T C 1.365 176.065 174.700 0.000 0.000 0.993 164 T CA 0.320 62.422 62.100 0.004 0.000 0.994 164 T CB 1.803 70.652 68.868 -0.032 0.000 1.025 164 T HN 0.311 nan 8.240 nan 0.000 0.529 165 G N 0.640 109.445 108.800 0.008 0.000 2.414 165 G HA2 -0.077 3.883 3.960 0.000 0.000 0.215 165 G HA3 -0.077 3.883 3.960 0.000 0.000 0.215 165 G C 1.748 176.646 174.900 -0.002 0.000 1.188 165 G CA 0.850 45.953 45.100 0.004 0.000 0.783 165 G HN 0.798 nan 8.290 nan 0.000 0.537 166 A N 0.746 123.562 122.820 -0.007 0.000 1.972 166 A HA 0.178 4.498 4.320 0.000 0.000 0.219 166 A C 2.639 180.209 177.584 -0.023 0.000 1.169 166 A CA 2.002 54.030 52.037 -0.015 0.000 0.635 166 A CB -0.875 18.106 19.000 -0.031 0.000 0.810 166 A HN 0.522 nan 8.150 nan 0.000 0.446 167 G N -0.651 108.132 108.800 -0.028 0.000 2.408 167 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 167 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 167 G C 1.771 176.662 174.900 -0.015 0.000 1.150 167 G CA 0.825 45.908 45.100 -0.028 0.000 0.776 167 G HN 0.551 nan 8.290 nan 0.000 0.542 168 R N -0.169 120.324 120.500 -0.012 0.000 2.119 168 R HA 0.123 4.463 4.340 0.000 0.000 0.222 168 R C 2.795 179.091 176.300 -0.007 0.000 1.088 168 R CA 0.612 56.706 56.100 -0.010 0.000 0.984 168 R CB -0.104 30.188 30.300 -0.012 0.000 0.884 168 R HN 0.270 nan 8.270 nan 0.000 0.447 169 R N -0.040 120.456 120.500 -0.006 0.000 2.073 169 R HA -0.050 4.290 4.340 0.000 0.000 0.229 169 R C 1.890 178.189 176.300 -0.002 0.000 1.120 169 R CA 1.412 57.511 56.100 -0.002 0.000 0.967 169 R CB -0.412 29.890 30.300 0.003 0.000 0.862 169 R HN 0.145 nan 8.270 nan 0.000 0.436 170 N N 1.258 119.955 118.700 -0.005 0.000 2.364 170 N HA -0.127 4.613 4.740 0.000 0.000 0.183 170 N C 1.199 176.706 175.510 -0.004 0.000 1.022 170 N CA 0.976 54.022 53.050 -0.006 0.000 0.883 170 N CB 0.131 38.610 38.487 -0.013 0.000 0.965 170 N HN 0.075 nan 8.380 nan 0.000 0.438 171 R N -0.779 119.718 120.500 -0.004 0.000 2.320 171 R HA 0.157 4.497 4.340 0.000 0.000 0.211 171 R C 0.612 176.911 176.300 -0.002 0.000 0.931 171 R CA 0.533 56.632 56.100 -0.003 0.000 1.071 171 R CB -0.034 30.265 30.300 -0.002 0.000 1.025 171 R HN 0.279 nan 8.270 nan 0.000 0.495 172 G N 1.336 110.135 108.800 -0.001 0.000 2.221 172 G HA2 -0.254 3.706 3.960 0.000 0.000 0.265 172 G HA3 -0.254 3.706 3.960 0.000 0.000 0.265 172 G C 0.416 175.314 174.900 -0.002 0.000 1.041 172 G CA -0.064 45.035 45.100 -0.001 0.000 0.807 172 G HN 0.343 nan 8.290 nan 0.000 0.502 173 L N 0.135 121.356 121.223 -0.004 0.000 2.628 173 L HA 0.133 4.473 4.340 0.000 0.000 0.229 173 L C 2.436 179.302 176.870 -0.007 0.000 1.137 173 L CA 0.628 55.465 54.840 -0.006 0.000 0.909 173 L CB 0.057 42.111 42.059 -0.009 0.000 1.137 173 L HN 0.295 nan 8.230 nan 0.000 0.470 174 S N 0.168 115.865 115.700 -0.005 0.000 2.345 174 S HA -0.047 4.423 4.470 0.000 0.000 0.220 174 S C 1.307 175.904 174.600 -0.005 0.000 1.031 174 S CA 0.893 59.090 58.200 -0.005 0.000 0.996 174 S CB -0.306 62.893 63.200 -0.001 0.000 0.882 174 S HN 0.513 nan 8.310 nan 0.000 0.445 175 G N 0.809 109.607 108.800 -0.004 0.000 2.406 175 G HA2 0.294 4.254 3.960 0.000 0.000 0.251 175 G HA3 0.294 4.254 3.960 0.000 0.000 0.251 175 G C 0.236 175.133 174.900 -0.005 0.000 1.271 175 G CA -0.459 44.639 45.100 -0.004 0.000 0.859 175 G HN 0.316 nan 8.290 nan 0.000 0.540 176 K N 1.737 122.133 120.400 -0.006 0.000 2.361 176 K HA 0.148 4.468 4.320 0.000 0.000 0.194 176 K C 1.600 178.196 176.600 -0.006 0.000 1.032 176 K CA 0.394 56.677 56.287 -0.007 0.000 1.048 176 K CB 0.980 33.475 32.500 -0.009 0.000 0.842 176 K HN 0.528 nan 8.250 nan 0.000 0.526 177 G N 1.268 110.066 108.800 -0.004 0.000 3.410 177 G HA2 0.086 4.046 3.960 0.000 0.000 0.189 177 G HA3 0.086 4.046 3.960 0.000 0.000 0.189 177 G C -0.875 174.024 174.900 -0.002 0.000 1.404 177 G CA -0.418 44.680 45.100 -0.003 0.000 0.898 177 G HN -0.050 nan 8.290 nan 0.000 0.650 178 K N 0.640 121.039 120.400 -0.002 0.000 2.489 178 K HA 0.338 4.658 4.320 0.000 0.000 0.278 178 K C 1.041 177.641 176.600 -0.001 0.000 1.000 178 K CA 1.141 57.427 56.287 -0.001 0.000 1.012 178 K CB 0.188 32.688 32.500 -0.001 0.000 0.903 178 K HN 1.113 nan 8.250 nan 0.000 0.485 179 G N 1.873 110.673 108.800 -0.000 0.000 2.232 179 G HA2 -0.285 3.675 3.960 0.000 0.000 0.226 179 G HA3 -0.285 3.675 3.960 0.000 0.000 0.226 179 G C 0.303 175.203 174.900 -0.000 0.000 0.996 179 G CA 0.399 45.498 45.100 0.000 0.000 0.626 179 G HN 0.770 nan 8.290 nan 0.000 0.509 180 S N 0.223 115.922 115.700 -0.001 0.000 2.537 180 S HA 0.509 4.979 4.470 0.000 0.000 0.246 180 S C 1.104 175.703 174.600 -0.002 0.000 1.036 180 S CA 0.712 58.911 58.200 -0.002 0.000 1.041 180 S CB 0.761 63.959 63.200 -0.003 0.000 0.799 180 S HN 0.351 nan 8.310 nan 0.000 0.456 181 E N 2.319 122.518 120.200 -0.001 0.000 2.107 181 E HA 0.018 4.368 4.350 0.000 0.000 0.191 181 E C 1.570 178.170 176.600 -0.001 0.000 0.982 181 E CA 0.938 57.337 56.400 -0.001 0.000 0.809 181 E CB 0.017 29.716 29.700 -0.001 0.000 0.756 181 E HN 0.499 nan 8.360 nan 0.000 0.459 182 K N 0.090 120.490 120.400 -0.000 0.000 2.374 182 K HA 0.137 4.457 4.320 0.000 0.000 0.196 182 K C 1.456 178.056 176.600 0.000 0.000 1.023 182 K CA 0.900 57.187 56.287 -0.000 0.000 1.103 182 K CB 0.817 33.317 32.500 0.000 0.000 0.848 182 K HN 0.251 nan 8.250 nan 0.000 0.528 183 T N -1.760 112.793 114.554 -0.001 0.000 3.044 183 T HA 0.060 4.410 4.350 0.000 0.000 0.237 183 T C 1.155 175.854 174.700 -0.001 0.000 1.001 183 T CA -0.175 61.924 62.100 -0.001 0.000 1.160 183 T CB 0.166 69.033 68.868 -0.001 0.000 0.889 183 T HN 0.016 nan 8.240 nan 0.000 0.442 184 R N 2.655 123.154 120.500 -0.002 0.000 2.410 184 R HA 0.325 4.665 4.340 0.000 0.000 0.288 184 R C -1.654 174.645 176.300 -0.002 0.000 1.051 184 R CA -1.768 54.330 56.100 -0.003 0.000 1.021 184 R CB 0.970 31.267 30.300 -0.005 0.000 1.032 184 R HN 0.159 nan 8.270 nan 0.000 0.481 185 P HA 0.007 nan 4.420 nan 0.000 0.236 185 P C -0.692 176.607 177.300 -0.001 0.000 1.177 185 P CA 0.527 63.626 63.100 -0.003 0.000 0.773 185 P CB 0.456 32.155 31.700 -0.002 0.000 0.878 186 S N -2.133 113.567 115.700 0.001 0.000 2.567 186 S HA 0.311 4.781 4.470 0.000 0.000 0.270 186 S C 0.474 175.076 174.600 0.003 0.000 1.152 186 S CA -0.831 57.371 58.200 0.003 0.000 0.835 186 S CB 0.505 63.708 63.200 0.005 0.000 1.115 186 S HN -0.144 nan 8.310 nan 0.000 0.459 187 L N 1.078 122.303 121.223 0.004 0.000 2.072 187 L HA 0.126 4.466 4.340 0.000 0.000 0.205 187 L C 2.948 179.821 176.870 0.004 0.000 1.079 187 L CA 1.338 56.180 54.840 0.004 0.000 0.752 187 L CB -0.394 41.668 42.059 0.004 0.000 0.906 187 L HN 0.848 nan 8.230 nan 0.000 0.436 188 R N 0.190 120.694 120.500 0.006 0.000 2.096 188 R HA -0.164 4.176 4.340 0.000 0.000 0.235 188 R C 2.518 178.821 176.300 0.005 0.000 1.127 188 R CA 1.655 57.758 56.100 0.006 0.000 0.968 188 R CB -0.134 30.171 30.300 0.008 0.000 0.861 188 R HN 0.439 nan 8.270 nan 0.000 0.440 189 S N -0.062 115.641 115.700 0.004 0.000 2.474 189 S HA -0.015 4.455 4.470 0.000 0.000 0.235 189 S C 1.024 175.625 174.600 0.002 0.000 0.997 189 S CA 0.682 58.884 58.200 0.003 0.000 0.949 189 S CB -0.043 63.159 63.200 0.003 0.000 0.766 189 S HN 0.322 nan 8.310 nan 0.000 0.517 190 N N 1.583 120.285 118.700 0.002 0.000 2.327 190 N HA 0.220 4.960 4.740 0.000 0.000 0.231 190 N C 0.913 176.424 175.510 0.001 0.000 1.130 190 N CA 0.598 53.649 53.050 0.001 0.000 0.845 190 N CB 0.257 38.744 38.487 0.001 0.000 1.073 190 N HN 0.649 nan 8.380 nan 0.000 0.496 191 G N 0.896 109.697 108.800 0.002 0.000 2.283 191 G HA2 -0.293 3.667 3.960 0.000 0.000 0.280 191 G HA3 -0.293 3.667 3.960 0.000 0.000 0.280 191 G C 0.851 175.752 174.900 0.002 0.000 1.029 191 G CA 0.548 45.649 45.100 0.002 0.000 0.840 191 G HN 0.648 nan 8.290 nan 0.000 0.505 192 G N -0.946 107.856 108.800 0.003 0.000 2.366 192 G HA2 -0.271 3.689 3.960 0.000 0.000 0.299 192 G HA3 -0.271 3.689 3.960 0.000 0.000 0.299 192 G C 0.690 175.591 174.900 0.002 0.000 1.020 192 G CA 1.208 46.309 45.100 0.003 0.000 1.026 192 G HN 1.048 nan 8.290 nan 0.000 0.512 193 K N -0.685 119.716 120.400 0.001 0.000 2.374 193 K HA 0.538 4.858 4.320 0.000 0.000 0.202 193 K C 1.459 178.060 176.600 0.001 0.000 1.040 193 K CA 0.352 56.639 56.287 0.001 0.000 1.085 193 K CB 0.941 33.441 32.500 0.001 0.000 0.873 193 K HN 0.541 nan 8.250 nan 0.000 0.539 194 A N 0.000 122.821 122.820 0.001 0.000 2.254 194 A HA 0.000 4.320 4.320 0.000 0.000 0.244 194 A CA 0.000 52.038 52.037 0.001 0.000 0.836 194 A CB 0.000 19.001 19.000 0.001 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486