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 1vq4_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 0.000 177.608 177.584 0.040 0.000 1.274 1 A CA 0.000 52.056 52.037 0.032 0.000 0.836 1 A CB 0.000 19.022 19.000 0.036 0.000 0.831 2 R N 0.792 121.321 120.500 0.050 0.000 2.640 2 R HA 0.340 4.680 4.340 0.000 0.000 0.270 2 R C 0.818 177.174 176.300 0.093 0.000 1.024 2 R CA 0.800 56.930 56.100 0.050 0.000 1.085 2 R CB 0.336 30.650 30.300 0.023 0.000 0.963 2 R HN 0.905 nan 8.270 nan 0.000 0.426 3 S N 1.236 116.987 115.700 0.085 0.000 2.652 3 S HA 0.291 4.761 4.470 0.000 0.000 0.270 3 S C 1.146 175.813 174.600 0.112 0.000 1.243 3 S CA -0.372 57.869 58.200 0.069 0.000 0.999 3 S CB 1.783 65.063 63.200 0.133 0.000 0.973 3 S HN 0.671 nan 8.310 nan 0.000 0.544 4 A N 0.610 123.384 122.820 -0.076 0.000 1.930 4 A HA 0.057 4.377 4.320 0.000 0.000 0.217 4 A C 1.785 179.430 177.584 0.103 0.000 1.175 4 A CA 1.032 53.060 52.037 -0.016 0.000 0.627 4 A CB -1.355 17.497 19.000 -0.248 0.000 0.815 4 A HN 0.918 nan 8.150 nan 0.000 0.443 5 Y N 1.327 121.711 120.300 0.139 0.000 2.114 5 Y HA -0.292 4.258 4.550 0.000 0.000 0.282 5 Y C 3.098 179.053 175.900 0.092 0.000 1.165 5 Y CA 1.491 59.648 58.100 0.095 0.000 1.148 5 Y CB -0.525 37.966 38.460 0.051 0.000 0.972 5 Y HN 0.491 nan 8.280 nan 0.000 0.504 6 S N -0.493 115.337 115.700 0.216 0.000 2.441 6 S HA -0.294 4.177 4.470 0.000 0.000 0.242 6 S C 1.509 176.084 174.600 -0.042 0.000 1.018 6 S CA 1.548 59.773 58.200 0.042 0.000 0.988 6 S CB -1.032 62.129 63.200 -0.065 0.000 0.778 6 S HN 0.520 nan 8.310 nan 0.000 0.498 7 Y N 1.242 121.587 120.300 0.075 0.000 2.286 7 Y HA 0.257 4.807 4.550 0.000 0.000 0.293 7 Y C 2.339 178.299 175.900 0.101 0.000 1.124 7 Y CA 0.692 58.831 58.100 0.065 0.000 1.178 7 Y CB -0.294 38.188 38.460 0.037 0.000 1.010 7 Y HN 0.231 nan 8.280 nan 0.000 0.536 8 I N -0.254 120.484 120.570 0.280 0.000 2.226 8 I HA -0.335 3.835 4.170 0.000 0.000 0.245 8 I C 2.634 178.921 176.117 0.283 0.000 1.100 8 I CA 1.454 62.919 61.300 0.274 0.000 1.374 8 I CB -0.354 37.778 38.000 0.220 0.000 1.057 8 I HN 0.144 nan 8.210 nan 0.000 0.413 9 R N 1.061 121.666 120.500 0.175 0.000 2.070 9 R HA -0.250 4.090 4.340 0.000 0.000 0.232 9 R C 2.246 178.630 176.300 0.139 0.000 1.138 9 R CA 2.242 58.419 56.100 0.128 0.000 0.936 9 R CB -0.455 29.880 30.300 0.058 0.000 0.839 9 R HN 0.303 nan 8.270 nan 0.000 0.429 10 D N -0.176 120.266 120.400 0.070 0.000 2.221 10 D HA -0.164 4.476 4.640 0.000 0.000 0.204 10 D C 1.503 177.843 176.300 0.067 0.000 0.982 10 D CA 1.353 55.373 54.000 0.034 0.000 0.857 10 D CB 0.094 40.862 40.800 -0.053 0.000 0.934 10 D HN 0.447 nan 8.370 nan 0.000 0.475 11 A N -0.279 122.608 122.820 0.113 0.000 1.930 11 A HA -0.134 4.186 4.320 0.000 0.000 0.217 11 A C 1.770 179.341 177.584 -0.022 0.000 1.175 11 A CA 0.680 52.748 52.037 0.051 0.000 0.627 11 A CB -1.143 17.903 19.000 0.077 0.000 0.815 11 A HN 0.343 nan 8.150 nan 0.000 0.443 12 W N 0.793 122.106 121.300 0.022 0.000 3.292 12 W HA 0.170 4.830 4.660 0.000 0.000 0.263 12 W C 1.630 178.161 176.519 0.020 0.000 1.318 12 W CA 0.484 57.843 57.345 0.023 0.000 1.663 12 W CB 0.098 29.566 29.460 0.014 0.000 1.114 12 W HN 0.475 nan 8.180 nan 0.000 0.706 13 E N -0.206 120.084 120.200 0.150 0.000 2.285 13 E HA -0.045 4.305 4.350 0.000 0.000 0.194 13 E C 0.393 177.026 176.600 0.056 0.000 0.997 13 E CA 0.621 57.082 56.400 0.102 0.000 0.845 13 E CB 0.004 29.742 29.700 0.063 0.000 0.782 13 E HN 0.137 nan 8.360 nan 0.000 0.491 14 N N 0.686 119.389 118.700 0.005 0.000 2.703 14 N HA 0.080 4.821 4.740 0.000 0.000 0.283 14 N C -2.248 173.197 175.510 -0.109 0.000 1.851 14 N CA -0.780 52.252 53.050 -0.031 0.000 0.826 14 N CB 1.256 39.725 38.487 -0.030 0.000 1.239 14 N HN 0.030 nan 8.380 nan 0.000 0.495 15 P HA -0.110 nan 4.420 nan 0.000 0.227 15 P C 1.027 178.205 177.300 -0.204 0.000 1.145 15 P CA 0.989 63.896 63.100 -0.321 0.000 0.769 15 P CB 0.164 31.707 31.700 -0.261 0.000 0.769 16 G N -1.532 107.204 108.800 -0.107 0.000 3.277 16 G HA2 0.068 4.028 3.960 0.000 0.000 0.243 16 G HA3 0.068 4.028 3.960 0.000 0.000 0.243 16 G C 0.009 174.866 174.900 -0.071 0.000 1.107 16 G CA -0.081 44.978 45.100 -0.068 0.000 0.771 16 G HN 0.173 nan 8.290 nan 0.000 0.544 17 D N -0.656 119.690 120.400 -0.090 0.000 2.450 17 D HA 0.516 5.156 4.640 0.000 0.000 0.238 17 D C 1.022 177.267 176.300 -0.092 0.000 1.020 17 D CA 0.547 54.501 54.000 -0.077 0.000 1.010 17 D CB 1.857 42.623 40.800 -0.057 0.000 1.342 17 D HN 0.230 nan 8.370 nan 0.000 0.530 18 G N 0.638 109.393 108.800 -0.075 0.000 2.581 18 G HA2 -0.359 3.601 3.960 0.000 0.000 0.291 18 G HA3 -0.359 3.601 3.960 0.000 0.000 0.291 18 G C 0.891 175.740 174.900 -0.084 0.000 1.277 18 G CA 0.716 45.773 45.100 -0.071 0.000 0.959 18 G HN 0.567 nan 8.290 nan 0.000 0.554 19 Q N -0.993 118.762 119.800 -0.074 0.000 2.050 19 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 19 Q C 2.808 178.747 176.000 -0.100 0.000 0.980 19 Q CA 1.624 57.384 55.803 -0.072 0.000 0.840 19 Q CB -0.200 28.509 28.738 -0.048 0.000 0.898 19 Q HN 0.494 nan 8.270 nan 0.000 0.424 20 L N 0.989 122.123 121.223 -0.148 0.000 2.129 20 L HA -0.189 4.151 4.340 0.000 0.000 0.212 20 L C 2.138 178.873 176.870 -0.226 0.000 1.087 20 L CA 2.010 56.701 54.840 -0.248 0.000 0.757 20 L CB -0.856 40.935 42.059 -0.447 0.000 0.896 20 L HN 0.152 nan 8.230 nan 0.000 0.434 21 A N -0.913 121.806 122.820 -0.168 0.000 1.858 21 A HA -0.273 4.047 4.320 0.000 0.000 0.216 21 A C 2.346 179.895 177.584 -0.058 0.000 1.190 21 A CA 1.777 53.744 52.037 -0.116 0.000 0.617 21 A CB -0.745 18.196 19.000 -0.098 0.000 0.827 21 A HN 0.577 nan 8.150 nan 0.000 0.443 22 E N -0.449 119.712 120.200 -0.065 0.000 2.153 22 E HA -0.128 4.222 4.350 0.000 0.000 0.194 22 E C 1.940 178.560 176.600 0.035 0.000 0.988 22 E CA 0.682 57.069 56.400 -0.023 0.000 0.811 22 E CB -0.158 29.503 29.700 -0.065 0.000 0.746 22 E HN 0.621 nan 8.360 nan 0.000 0.466 23 L N 0.529 121.728 121.223 -0.040 0.000 2.017 23 L HA -0.227 4.113 4.340 0.000 0.000 0.208 23 L C 2.677 179.464 176.870 -0.137 0.000 1.073 23 L CA 1.072 55.870 54.840 -0.070 0.000 0.745 23 L CB -0.286 41.724 42.059 -0.082 0.000 0.894 23 L HN 0.245 nan 8.230 nan 0.000 0.432 24 Q N -1.148 118.561 119.800 -0.152 0.000 2.016 24 Q HA -0.273 4.067 4.340 0.000 0.000 0.200 24 Q C 1.841 177.731 176.000 -0.184 0.000 0.978 24 Q CA 1.843 57.505 55.803 -0.235 0.000 0.833 24 Q CB -0.733 27.915 28.738 -0.149 0.000 0.895 24 Q HN 0.581 nan 8.270 nan 0.000 0.427 25 W N 2.069 123.249 121.300 -0.200 0.000 2.313 25 W HA -0.261 4.399 4.660 0.000 0.000 0.293 25 W C 1.979 178.389 176.519 -0.181 0.000 1.216 25 W CA 2.024 59.279 57.345 -0.150 0.000 1.223 25 W CB 0.042 29.439 29.460 -0.106 0.000 1.138 25 W HN 0.246 nan 8.180 nan 0.000 0.535 26 Q N -0.659 119.111 119.800 -0.051 0.000 2.013 26 Q HA -0.095 4.245 4.340 0.000 0.000 0.195 26 Q C 2.370 178.126 176.000 -0.406 0.000 0.974 26 Q CA 1.345 57.028 55.803 -0.201 0.000 0.826 26 Q CB -0.390 28.331 28.738 -0.029 0.000 0.895 26 Q HN 0.174 nan 8.270 nan 0.000 0.448 27 R N 0.740 120.933 120.500 -0.511 0.000 2.112 27 R HA -0.229 4.111 4.340 0.000 0.000 0.242 27 R C 2.280 177.841 176.300 -1.231 0.000 1.137 27 R CA 1.917 57.477 56.100 -0.900 0.000 0.944 27 R CB -0.316 29.234 30.300 -1.250 0.000 0.857 27 R HN 0.337 nan 8.270 nan 0.000 0.435 28 Q N 0.272 119.376 119.800 -1.160 0.000 2.248 28 Q HA -0.254 4.086 4.340 0.000 0.000 0.208 28 Q C 2.126 177.884 176.000 -0.403 0.000 0.984 28 Q CA 1.475 56.780 55.803 -0.830 0.000 0.875 28 Q CB -0.051 28.398 28.738 -0.482 0.000 0.910 28 Q HN 0.503 nan 8.270 nan 0.000 0.433 29 Q N 0.194 119.742 119.800 -0.419 0.000 2.079 29 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 29 Q C 1.669 177.576 176.000 -0.156 0.000 0.974 29 Q CA 1.143 56.777 55.803 -0.283 0.000 0.840 29 Q CB 0.098 28.608 28.738 -0.380 0.000 0.898 29 Q HN 0.434 nan 8.270 nan 0.000 0.430 30 E N -0.517 119.572 120.200 -0.184 0.000 2.112 30 E HA -0.147 4.203 4.350 0.000 0.000 0.190 30 E C 1.621 178.293 176.600 0.120 0.000 0.979 30 E CA 0.552 56.929 56.400 -0.038 0.000 0.814 30 E CB 0.045 29.721 29.700 -0.041 0.000 0.762 30 E HN 0.394 nan 8.360 nan 0.000 0.460 31 W N 1.234 122.419 121.300 -0.192 0.000 2.358 31 W HA -0.084 4.576 4.660 0.000 0.000 0.303 31 W C 1.945 178.495 176.519 0.052 0.000 1.208 31 W CA 0.671 57.884 57.345 -0.219 0.000 1.274 31 W CB -0.681 28.325 29.460 -0.757 0.000 1.138 31 W HN 0.025 nan 8.180 nan 0.000 0.515 32 R N 0.117 120.817 120.500 0.334 0.000 2.285 32 R HA -0.081 4.260 4.340 0.000 0.000 0.213 32 R C 1.192 177.616 176.300 0.206 0.000 1.068 32 R CA 0.916 57.228 56.100 0.353 0.000 1.004 32 R CB -0.296 30.160 30.300 0.260 0.000 0.873 32 R HN 0.141 nan 8.270 nan 0.000 0.467 33 N N 0.332 119.124 118.700 0.154 0.000 2.205 33 N HA 0.025 4.765 4.740 0.000 0.000 0.201 33 N C -0.249 175.322 175.510 0.101 0.000 1.128 33 N CA 0.271 53.381 53.050 0.101 0.000 0.867 33 N CB 0.637 39.161 38.487 0.061 0.000 0.996 33 N HN 0.333 nan 8.380 nan 0.000 0.503 34 E N 0.063 120.345 120.200 0.135 0.000 2.359 34 E HA 0.414 4.764 4.350 0.000 0.000 0.255 34 E C 0.708 177.369 176.600 0.101 0.000 1.191 34 E CA -0.751 55.712 56.400 0.105 0.000 0.952 34 E CB 0.907 30.665 29.700 0.098 0.000 1.152 34 E HN 0.016 nan 8.360 nan 0.000 0.496 35 G N -0.435 108.406 108.800 0.068 0.000 2.516 35 G HA2 0.250 4.210 3.960 0.000 0.000 0.276 35 G HA3 0.250 4.210 3.960 0.000 0.000 0.276 35 G C 0.701 175.639 174.900 0.063 0.000 1.390 35 G CA 0.241 45.373 45.100 0.054 0.000 1.050 35 G HN 0.494 nan 8.290 nan 0.000 0.519 36 A N -1.673 121.167 122.820 0.033 0.000 1.897 36 A HA 0.316 4.636 4.320 0.000 0.000 0.215 36 A C 0.832 178.431 177.584 0.025 0.000 1.181 36 A CA 1.242 53.292 52.037 0.023 0.000 0.620 36 A CB -0.269 18.730 19.000 -0.002 0.000 0.821 36 A HN 0.593 nan 8.150 nan 0.000 0.443 37 V N 1.188 121.109 119.914 0.012 0.000 2.487 37 V HA 0.448 4.568 4.120 0.000 0.000 0.298 37 V C -1.230 174.883 176.094 0.030 0.000 1.028 37 V CA -0.774 61.538 62.300 0.020 0.000 0.860 37 V CB 1.683 33.504 31.823 -0.004 0.000 0.991 37 V HN 0.361 nan 8.190 nan 0.000 0.427 38 E N 3.547 123.772 120.200 0.041 0.000 2.244 38 E HA 0.360 4.710 4.350 0.000 0.000 0.260 38 E C -0.561 176.081 176.600 0.070 0.000 0.884 38 E CA -0.725 55.700 56.400 0.041 0.000 0.777 38 E CB 2.732 32.425 29.700 -0.011 0.000 1.197 38 E HN 0.647 nan 8.360 nan 0.000 0.416 39 R N 3.596 124.180 120.500 0.140 0.000 2.594 39 R HA 0.408 4.749 4.340 0.000 0.000 0.272 39 R C 0.069 176.394 176.300 0.043 0.000 1.074 39 R CA -0.074 56.099 56.100 0.121 0.000 1.105 39 R CB 0.401 30.811 30.300 0.184 0.000 1.008 39 R HN 0.625 nan 8.270 nan 0.000 0.472 40 I N -0.053 120.520 120.570 0.005 0.000 2.656 40 I HA 0.281 4.451 4.170 0.000 0.000 0.292 40 I C 0.225 176.348 176.117 0.010 0.000 1.144 40 I CA -0.921 60.383 61.300 0.006 0.000 1.038 40 I CB 2.534 40.526 38.000 -0.014 0.000 1.244 40 I HN 0.697 nan 8.210 nan 0.000 0.420 41 E N 2.923 123.140 120.200 0.028 0.000 2.085 41 E HA -0.044 4.306 4.350 0.000 0.000 0.194 41 E C -0.001 176.632 176.600 0.055 0.000 0.994 41 E CA 1.216 57.639 56.400 0.039 0.000 0.801 41 E CB 0.259 29.985 29.700 0.043 0.000 0.743 41 E HN 0.454 nan 8.360 nan 0.000 0.453 42 R N 0.448 120.971 120.500 0.039 0.000 2.628 42 R HA 0.351 4.691 4.340 0.000 0.000 0.288 42 R C -2.677 173.601 176.300 -0.037 0.000 0.980 42 R CA -2.389 53.726 56.100 0.025 0.000 0.891 42 R CB 1.159 31.489 30.300 0.051 0.000 1.188 42 R HN -0.072 nan 8.270 nan 0.000 0.450 43 P HA 0.081 nan 4.420 nan 0.000 0.266 43 P C 0.418 177.686 177.300 -0.054 0.000 1.195 43 P CA 0.115 63.117 63.100 -0.162 0.000 0.768 43 P CB 0.597 32.036 31.700 -0.435 0.000 0.838 44 T N 1.763 116.334 114.554 0.028 0.000 3.055 44 T HA -0.006 4.344 4.350 0.000 0.000 0.265 44 T C 0.630 175.299 174.700 -0.052 0.000 1.111 44 T CA 1.003 63.149 62.100 0.076 0.000 1.118 44 T CB -0.167 68.821 68.868 0.201 0.000 0.909 44 T HN 0.339 nan 8.240 nan 0.000 0.501 45 R N 0.884 121.224 120.500 -0.267 0.000 2.547 45 R HA 0.395 4.735 4.340 0.000 0.000 0.280 45 R C 0.618 176.658 176.300 -0.433 0.000 1.630 45 R CA -0.218 55.585 56.100 -0.495 0.000 1.470 45 R CB 0.579 30.275 30.300 -1.005 0.000 1.178 45 R HN 0.168 nan 8.270 nan 0.000 0.591 46 L N 1.881 122.981 121.223 -0.206 0.000 2.013 46 L HA -0.293 4.047 4.340 0.000 0.000 0.212 46 L C 2.077 178.817 176.870 -0.217 0.000 1.073 46 L CA 2.052 56.796 54.840 -0.159 0.000 0.753 46 L CB -0.105 41.987 42.059 0.055 0.000 0.890 46 L HN 0.674 nan 8.230 nan 0.000 0.432 47 D N -0.219 120.086 120.400 -0.158 0.000 2.092 47 D HA -0.317 4.323 4.640 0.000 0.000 0.193 47 D C 1.970 178.119 176.300 -0.251 0.000 0.994 47 D CA 1.593 55.475 54.000 -0.196 0.000 0.828 47 D CB -0.361 40.413 40.800 -0.043 0.000 0.963 47 D HN 0.097 nan 8.370 nan 0.000 0.450 48 K N 1.351 121.546 120.400 -0.342 0.000 2.009 48 K HA -0.080 4.240 4.320 0.000 0.000 0.210 48 K C 2.234 178.626 176.600 -0.347 0.000 1.049 48 K CA 2.060 58.096 56.287 -0.418 0.000 0.929 48 K CB -0.891 31.142 32.500 -0.778 0.000 0.714 48 K HN 0.205 nan 8.250 nan 0.000 0.440 49 A N 0.931 123.501 122.820 -0.416 0.000 1.841 49 A HA -0.225 4.095 4.320 0.000 0.000 0.216 49 A C 2.186 179.785 177.584 0.024 0.000 1.199 49 A CA 2.182 54.118 52.037 -0.168 0.000 0.621 49 A CB -0.714 18.033 19.000 -0.421 0.000 0.835 49 A HN 0.407 nan 8.150 nan 0.000 0.445 50 R N -0.684 119.823 120.500 0.012 0.000 2.117 50 R HA -0.128 4.212 4.340 0.000 0.000 0.243 50 R C 2.621 178.904 176.300 -0.029 0.000 1.143 50 R CA 1.467 57.590 56.100 0.037 0.000 0.968 50 R CB -0.515 29.710 30.300 -0.124 0.000 0.863 50 R HN 0.559 nan 8.270 nan 0.000 0.444 51 S N 0.801 116.450 115.700 -0.085 0.000 2.383 51 S HA -0.173 4.297 4.470 0.000 0.000 0.229 51 S C 1.626 176.220 174.600 -0.011 0.000 1.030 51 S CA 1.320 59.482 58.200 -0.063 0.000 1.002 51 S CB 0.039 63.187 63.200 -0.087 0.000 0.829 51 S HN 0.371 nan 8.310 nan 0.000 0.467 52 Q N -0.676 119.133 119.800 0.015 0.000 2.365 52 Q HA 0.277 4.617 4.340 0.000 0.000 0.203 52 Q C 1.216 177.273 176.000 0.096 0.000 0.929 52 Q CA 0.412 56.251 55.803 0.061 0.000 0.948 52 Q CB 0.518 29.311 28.738 0.091 0.000 1.043 52 Q HN 0.693 nan 8.270 nan 0.000 0.505 53 G N 0.231 109.086 108.800 0.091 0.000 2.229 53 G HA2 -0.286 3.674 3.960 0.000 0.000 0.189 53 G HA3 -0.286 3.674 3.960 0.000 0.000 0.189 53 G C -0.196 174.760 174.900 0.093 0.000 1.000 53 G CA -0.428 44.733 45.100 0.101 0.000 0.663 53 G HN 0.370 nan 8.290 nan 0.000 0.493 54 Y N 1.905 122.196 120.300 -0.015 0.000 2.757 54 Y HA 0.472 5.022 4.550 0.000 0.000 0.344 54 Y C 0.461 176.335 175.900 -0.045 0.000 1.263 54 Y CA 0.766 58.847 58.100 -0.031 0.000 1.493 54 Y CB 0.484 38.925 38.460 -0.031 0.000 1.342 54 Y HN 0.178 nan 8.280 nan 0.000 0.627 55 K N 3.365 123.177 120.400 -0.980 0.000 2.571 55 K HA 0.526 4.846 4.320 0.000 0.000 0.252 55 K C -1.559 174.507 176.600 -0.890 0.000 0.956 55 K CA -0.602 55.261 56.287 -0.707 0.000 0.822 55 K CB 1.570 33.864 32.500 -0.343 0.000 1.286 55 K HN 0.714 nan 8.250 nan 0.000 0.439 56 A N 3.913 126.391 122.820 -0.569 0.000 2.655 56 A HA 0.178 4.498 4.320 0.000 0.000 0.297 56 A C -0.189 177.258 177.584 -0.229 0.000 1.461 56 A CA 0.698 52.548 52.037 -0.312 0.000 1.146 56 A CB -0.333 18.610 19.000 -0.094 0.000 1.108 56 A HN 0.672 nan 8.150 nan 0.000 0.550 57 K N 1.446 121.695 120.400 -0.251 0.000 2.578 57 K HA 0.324 4.644 4.320 0.000 0.000 0.287 57 K C -0.927 175.543 176.600 -0.218 0.000 1.010 57 K CA -0.699 55.466 56.287 -0.203 0.000 0.889 57 K CB 1.071 33.444 32.500 -0.210 0.000 1.514 57 K HN 0.663 nan 8.250 nan 0.000 0.424 58 Q N 0.149 119.795 119.800 -0.256 0.000 2.314 58 Q HA 0.311 4.651 4.340 0.000 0.000 0.258 58 Q C 0.491 176.204 176.000 -0.478 0.000 0.954 58 Q CA 0.885 56.462 55.803 -0.378 0.000 0.890 58 Q CB 1.091 29.511 28.738 -0.531 0.000 1.210 58 Q HN 0.929 nan 8.270 nan 0.000 0.410 59 G N 1.115 109.691 108.800 -0.374 0.000 2.175 59 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 59 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 59 G C -0.088 174.698 174.900 -0.189 0.000 0.982 59 G CA -0.168 44.776 45.100 -0.260 0.000 0.641 59 G HN 0.468 nan 8.290 nan 0.000 0.527 60 V N 1.500 121.300 119.914 -0.189 0.000 2.347 60 V HA 0.739 4.859 4.120 0.000 0.000 0.280 60 V C 0.028 176.062 176.094 -0.100 0.000 1.021 60 V CA -0.585 61.625 62.300 -0.151 0.000 0.847 60 V CB 1.341 33.039 31.823 -0.208 0.000 0.990 60 V HN 0.281 nan 8.190 nan 0.000 0.444 61 I N 5.029 125.531 120.570 -0.113 0.000 2.846 61 I HA 0.690 4.860 4.170 0.000 0.000 0.307 61 I C -0.310 175.737 176.117 -0.118 0.000 1.053 61 I CA -0.584 60.625 61.300 -0.151 0.000 1.050 61 I CB 2.328 40.123 38.000 -0.342 0.000 1.239 61 I HN 0.281 nan 8.210 nan 0.000 0.439 62 V N 2.704 122.548 119.914 -0.117 0.000 2.841 62 V HA 0.948 5.068 4.120 0.000 0.000 0.310 62 V C -0.719 175.300 176.094 -0.125 0.000 1.090 62 V CA -0.720 61.514 62.300 -0.109 0.000 0.930 62 V CB 1.734 33.513 31.823 -0.074 0.000 1.014 62 V HN 0.892 nan 8.190 nan 0.000 0.425 63 A N 3.577 126.328 122.820 -0.115 0.000 2.488 63 A HA 0.832 5.152 4.320 0.000 0.000 0.298 63 A C -0.831 176.700 177.584 -0.089 0.000 1.044 63 A CA -0.759 51.252 52.037 -0.043 0.000 0.693 63 A CB 1.764 20.827 19.000 0.105 0.000 1.272 63 A HN 0.831 nan 8.150 nan 0.000 0.402 64 R N 1.725 122.159 120.500 -0.110 0.000 2.312 64 R HA 0.661 5.001 4.340 0.000 0.000 0.311 64 R C -1.504 174.761 176.300 -0.059 0.000 1.004 64 R CA -0.195 55.802 56.100 -0.171 0.000 0.902 64 R CB 1.031 31.109 30.300 -0.370 0.000 1.073 64 R HN 0.498 nan 8.270 nan 0.000 0.457 65 V N 3.330 123.242 119.914 -0.003 0.000 2.656 65 V HA 0.357 4.477 4.120 0.000 0.000 0.307 65 V C -0.517 175.616 176.094 0.067 0.000 1.051 65 V CA -0.809 61.511 62.300 0.035 0.000 0.893 65 V CB 1.910 33.734 31.823 0.001 0.000 0.999 65 V HN 0.949 nan 8.190 nan 0.000 0.426 66 S N 3.642 119.348 115.700 0.011 0.000 2.449 66 S HA 0.857 5.327 4.470 0.000 0.000 0.310 66 S C -0.921 173.570 174.600 -0.183 0.000 1.096 66 S CA -0.604 57.465 58.200 -0.219 0.000 1.095 66 S CB 1.673 64.651 63.200 -0.370 0.000 1.007 66 S HN 0.469 nan 8.310 nan 0.000 0.474 67 V N 4.048 123.838 119.914 -0.206 0.000 2.680 67 V HA 0.607 4.727 4.120 0.000 0.000 0.309 67 V C 0.273 176.268 176.094 -0.165 0.000 1.052 67 V CA -1.155 61.061 62.300 -0.140 0.000 0.908 67 V CB 1.880 33.645 31.823 -0.096 0.000 1.001 67 V HN 1.083 nan 8.190 nan 0.000 0.431 68 R N 3.215 123.643 120.500 -0.120 0.000 2.679 68 R HA 0.233 4.573 4.340 0.000 0.000 0.268 68 R C -0.476 175.774 176.300 -0.084 0.000 1.044 68 R CA 0.005 56.041 56.100 -0.107 0.000 1.105 68 R CB 0.079 30.337 30.300 -0.069 0.000 0.989 68 R HN 0.672 nan 8.270 nan 0.000 0.447 69 K N 0.543 120.898 120.400 -0.075 0.000 2.090 69 K HA 0.539 4.859 4.320 0.000 0.000 0.250 69 K C 0.072 176.656 176.600 -0.026 0.000 1.004 69 K CA 0.342 56.603 56.287 -0.044 0.000 0.919 69 K CB 0.894 33.371 32.500 -0.037 0.000 1.045 69 K HN 0.941 nan 8.250 nan 0.000 0.471 70 G N 0.157 108.950 108.800 -0.012 0.000 2.566 70 G HA2 -0.192 3.768 3.960 0.000 0.000 0.599 70 G HA3 -0.192 3.768 3.960 0.000 0.000 0.599 70 G C -0.313 174.583 174.900 -0.005 0.000 1.292 70 G CA -0.396 44.700 45.100 -0.007 0.000 0.922 70 G HN 0.694 nan 8.290 nan 0.000 0.514 71 S N -0.118 115.580 115.700 -0.002 0.000 2.633 71 S HA 0.755 5.225 4.470 0.000 0.000 0.257 71 S C 1.103 175.701 174.600 -0.004 0.000 1.265 71 S CA 0.747 58.947 58.200 -0.001 0.000 0.980 71 S CB 0.801 64.003 63.200 0.002 0.000 1.017 71 S HN 2.456 nan 8.310 nan 0.000 0.577 72 A N 0.260 123.079 122.820 -0.001 0.000 2.483 72 A HA 0.434 4.754 4.320 0.000 0.000 0.238 72 A C 0.217 177.800 177.584 -0.002 0.000 1.070 72 A CA -0.340 51.696 52.037 -0.002 0.000 0.770 72 A CB -0.327 18.674 19.000 0.001 0.000 1.008 72 A HN 0.664 nan 8.150 nan 0.000 0.497 73 R N 1.480 121.978 120.500 -0.004 0.000 2.593 73 R HA 0.249 4.589 4.340 0.000 0.000 0.282 73 R C -0.178 176.121 176.300 -0.001 0.000 1.300 73 R CA 0.358 56.455 56.100 -0.004 0.000 1.221 73 R CB 0.055 30.350 30.300 -0.008 0.000 1.157 73 R HN 0.642 nan 8.270 nan 0.000 0.555 74 K N 1.770 122.172 120.400 0.003 0.000 2.164 74 K HA 0.397 4.717 4.320 0.000 0.000 0.258 74 K C -0.334 176.270 176.600 0.007 0.000 0.951 74 K CA -0.811 55.481 56.287 0.007 0.000 0.844 74 K CB 1.296 33.805 32.500 0.014 0.000 1.099 74 K HN 0.339 nan 8.250 nan 0.000 0.435 75 R N 2.740 123.244 120.500 0.007 0.000 2.308 75 R HA 0.180 4.520 4.340 0.000 0.000 0.305 75 R C 0.213 176.517 176.300 0.008 0.000 1.053 75 R CA -0.566 55.535 56.100 0.000 0.000 0.957 75 R CB 1.164 31.461 30.300 -0.004 0.000 1.022 75 R HN 0.511 nan 8.270 nan 0.000 0.461 76 R N 3.044 123.536 120.500 -0.014 0.000 2.734 76 R HA -0.037 4.303 4.340 0.000 0.000 0.266 76 R C 0.366 176.630 176.300 -0.059 0.000 1.044 76 R CA -0.316 55.769 56.100 -0.025 0.000 1.128 76 R CB 0.501 30.738 30.300 -0.105 0.000 1.010 76 R HN 0.677 nan 8.270 nan 0.000 0.461 77 H N 2.323 121.392 119.070 -0.002 0.000 2.972 77 H HA 0.005 4.561 4.556 0.000 0.000 0.343 77 H C -0.642 174.685 175.328 -0.002 0.000 1.054 77 H CA 0.327 56.374 56.048 -0.002 0.000 1.412 77 H CB 0.643 30.405 29.762 -0.001 0.000 1.385 77 H HN 0.590 nan 8.280 nan 0.000 0.600 78 K N 1.504 121.917 120.400 0.021 0.000 2.438 78 K HA 0.458 4.778 4.320 0.000 0.000 0.205 78 K C -0.290 176.332 176.600 0.036 0.000 1.033 78 K CA 0.058 56.332 56.287 -0.021 0.000 1.089 78 K CB 0.975 33.463 32.500 -0.020 0.000 0.857 78 K HN 0.722 nan 8.250 nan 0.000 0.522 79 A N 0.020 122.906 122.820 0.109 0.000 2.533 79 A HA 0.671 4.991 4.320 0.000 0.000 0.293 79 A C -0.544 177.122 177.584 0.136 0.000 1.228 79 A CA -0.585 51.506 52.037 0.091 0.000 0.689 79 A CB 0.379 19.412 19.000 0.055 0.000 1.303 79 A HN 0.132 nan 8.150 nan 0.000 0.444 80 G N -0.339 108.504 108.800 0.072 0.000 2.353 80 G HA2 0.474 4.434 3.960 0.000 0.000 0.239 80 G HA3 0.474 4.434 3.960 0.000 0.000 0.239 80 G C -0.293 174.604 174.900 -0.005 0.000 1.295 80 G CA 0.289 45.414 45.100 0.042 0.000 0.884 80 G HN 0.645 nan 8.290 nan 0.000 0.537 81 R N -0.129 120.323 120.500 -0.080 0.000 2.566 81 R HA 0.294 4.634 4.340 0.000 0.000 0.271 81 R C 0.260 176.469 176.300 -0.153 0.000 1.071 81 R CA -0.859 55.145 56.100 -0.162 0.000 0.915 81 R CB 1.331 31.409 30.300 -0.370 0.000 1.228 81 R HN 0.843 nan 8.270 nan 0.000 0.449 82 R N 1.083 121.521 120.500 -0.104 0.000 2.679 82 R HA 0.195 4.535 4.340 0.000 0.000 0.269 82 R C 0.690 176.930 176.300 -0.100 0.000 1.076 82 R CA 0.299 56.352 56.100 -0.079 0.000 1.160 82 R CB 0.531 30.800 30.300 -0.050 0.000 1.054 82 R HN 0.783 nan 8.270 nan 0.000 0.507 83 S N 1.035 116.692 115.700 -0.071 0.000 2.372 83 S HA -0.252 4.218 4.470 0.000 0.000 0.227 83 S C 1.704 176.268 174.600 -0.061 0.000 1.044 83 S CA 1.195 59.357 58.200 -0.064 0.000 1.050 83 S CB -0.325 62.855 63.200 -0.034 0.000 0.901 83 S HN 0.668 nan 8.310 nan 0.000 0.447 84 K N 1.196 121.567 120.400 -0.048 0.000 2.127 84 K HA -0.043 4.277 4.320 0.000 0.000 0.208 84 K C 1.490 178.062 176.600 -0.046 0.000 1.047 84 K CA 1.162 57.426 56.287 -0.037 0.000 0.927 84 K CB -0.264 32.218 32.500 -0.030 0.000 0.716 84 K HN 0.379 nan 8.250 nan 0.000 0.450 85 R N 0.347 120.802 120.500 -0.074 0.000 2.466 85 R HA 0.118 4.458 4.340 0.000 0.000 0.279 85 R C 0.984 177.199 176.300 -0.141 0.000 0.976 85 R CA 0.114 56.163 56.100 -0.084 0.000 1.081 85 R CB 0.270 30.522 30.300 -0.081 0.000 1.215 85 R HN 0.328 nan 8.270 nan 0.000 0.546 86 Q N 0.018 119.727 119.800 -0.153 0.000 2.280 86 Q HA 0.162 4.502 4.340 0.000 0.000 0.201 86 Q C 0.656 176.675 176.000 0.032 0.000 0.890 86 Q CA -0.111 55.579 55.803 -0.188 0.000 0.947 86 Q CB 1.000 29.623 28.738 -0.191 0.000 1.081 86 Q HN 0.221 nan 8.270 nan 0.000 0.502 87 G N -0.447 108.363 108.800 0.016 0.000 2.569 87 G HA2 0.301 4.261 3.960 0.000 0.000 0.249 87 G HA3 0.301 4.261 3.960 0.000 0.000 0.249 87 G C 0.408 175.342 174.900 0.056 0.000 1.216 87 G CA -0.275 44.847 45.100 0.037 0.000 0.845 87 G HN 0.083 nan 8.290 nan 0.000 0.568 88 V N -0.338 119.602 119.914 0.044 0.000 4.060 88 V HA -0.004 4.116 4.120 0.000 0.000 0.170 88 V C 2.613 178.720 176.094 0.022 0.000 1.358 88 V CA 1.215 63.537 62.300 0.037 0.000 1.213 88 V CB -0.383 31.463 31.823 0.039 0.000 1.269 88 V HN 0.678 nan 8.190 nan 0.000 0.591 89 T N 1.141 115.707 114.554 0.020 0.000 2.635 89 T HA -0.222 4.128 4.350 0.000 0.000 0.267 89 T C 1.714 176.421 174.700 0.012 0.000 1.040 89 T CA 2.095 64.203 62.100 0.014 0.000 1.156 89 T CB -0.242 68.634 68.868 0.013 0.000 0.863 89 T HN 0.320 nan 8.240 nan 0.000 0.430 90 R N 0.232 120.739 120.500 0.012 0.000 2.313 90 R HA 0.280 4.620 4.340 0.000 0.000 0.199 90 R C 0.185 176.490 176.300 0.009 0.000 0.958 90 R CA -0.045 56.061 56.100 0.010 0.000 1.047 90 R CB -0.224 30.082 30.300 0.009 0.000 0.955 90 R HN 0.407 nan 8.270 nan 0.000 0.481 91 I N 1.865 122.441 120.570 0.010 0.000 2.556 91 I HA -0.003 4.167 4.170 0.000 0.000 0.284 91 I C 0.634 176.755 176.117 0.006 0.000 1.114 91 I CA 0.329 61.634 61.300 0.009 0.000 1.418 91 I CB 1.055 39.062 38.000 0.011 0.000 1.394 91 I HN 0.073 nan 8.210 nan 0.000 0.552 92 T N 3.908 118.465 114.554 0.005 0.000 2.893 92 T HA 0.537 4.887 4.350 0.000 0.000 0.291 92 T C -0.123 174.579 174.700 0.002 0.000 1.028 92 T CA -1.242 60.860 62.100 0.003 0.000 0.995 92 T CB 1.618 70.488 68.868 0.004 0.000 1.051 92 T HN 0.376 nan 8.240 nan 0.000 0.470 93 R N 1.368 121.868 120.500 -0.000 0.000 2.679 93 R HA 0.312 4.652 4.340 0.000 0.000 0.269 93 R C 0.918 177.217 176.300 -0.001 0.000 1.076 93 R CA -0.510 55.590 56.100 -0.001 0.000 1.160 93 R CB 0.672 30.969 30.300 -0.005 0.000 1.054 93 R HN 0.750 nan 8.270 nan 0.000 0.507 94 R N 0.552 121.052 120.500 -0.001 0.000 2.310 94 R HA 0.086 4.426 4.340 0.000 0.000 0.202 94 R C 0.336 176.633 176.300 -0.004 0.000 0.933 94 R CA 0.332 56.432 56.100 -0.001 0.000 1.054 94 R CB 0.281 30.582 30.300 0.001 0.000 0.985 94 R HN 0.299 nan 8.270 nan 0.000 0.489 95 K N 2.183 122.579 120.400 -0.008 0.000 2.244 95 K HA 0.064 4.384 4.320 0.000 0.000 0.260 95 K C -0.832 175.754 176.600 -0.023 0.000 0.951 95 K CA -0.674 55.604 56.287 -0.015 0.000 0.826 95 K CB 1.179 33.670 32.500 -0.015 0.000 1.108 95 K HN 0.002 nan 8.250 nan 0.000 0.433 96 D N 3.704 124.086 120.400 -0.030 0.000 2.313 96 D HA 0.020 4.660 4.640 0.000 0.000 0.247 96 D C 1.408 177.666 176.300 -0.070 0.000 1.094 96 D CA -0.332 53.647 54.000 -0.034 0.000 0.925 96 D CB 0.960 41.748 40.800 -0.020 0.000 1.188 96 D HN 0.462 nan 8.370 nan 0.000 0.430 97 I N 0.189 120.721 120.570 -0.064 0.000 2.229 97 I HA -0.386 3.784 4.170 0.000 0.000 0.250 97 I C 2.638 178.599 176.117 -0.259 0.000 1.096 97 I CA 1.702 62.940 61.300 -0.104 0.000 1.358 97 I CB -0.348 37.629 38.000 -0.038 0.000 1.047 97 I HN 0.563 nan 8.210 nan 0.000 0.422 98 Q N 1.086 120.675 119.800 -0.352 0.000 2.084 98 Q HA -0.257 4.083 4.340 0.000 0.000 0.202 98 Q C 2.314 178.094 176.000 -0.366 0.000 0.978 98 Q CA 1.663 57.060 55.803 -0.676 0.000 0.844 98 Q CB -0.065 28.443 28.738 -0.384 0.000 0.898 98 Q HN 0.331 nan 8.270 nan 0.000 0.426 99 R N -0.755 119.623 120.500 -0.203 0.000 2.115 99 R HA -0.061 4.279 4.340 0.000 0.000 0.230 99 R C 2.113 178.332 176.300 -0.134 0.000 1.111 99 R CA 1.133 57.148 56.100 -0.142 0.000 0.976 99 R CB 0.041 30.288 30.300 -0.088 0.000 0.870 99 R HN 0.180 nan 8.270 nan 0.000 0.445 100 V N 0.436 120.272 119.914 -0.129 0.000 2.343 100 V HA -0.212 3.908 4.120 0.000 0.000 0.247 100 V C 2.325 178.355 176.094 -0.106 0.000 1.051 100 V CA 1.914 64.159 62.300 -0.092 0.000 1.036 100 V CB -0.694 31.082 31.823 -0.078 0.000 0.654 100 V HN 0.463 nan 8.190 nan 0.000 0.451 101 A N -0.213 122.508 122.820 -0.165 0.000 1.933 101 A HA -0.229 4.091 4.320 0.000 0.000 0.218 101 A C 2.181 179.693 177.584 -0.121 0.000 1.175 101 A CA 1.789 53.739 52.037 -0.145 0.000 0.628 101 A CB -0.443 18.430 19.000 -0.212 0.000 0.814 101 A HN 0.633 nan 8.150 nan 0.000 0.444 102 E N -0.299 119.809 120.200 -0.154 0.000 2.110 102 E HA -0.204 4.146 4.350 0.000 0.000 0.193 102 E C 1.971 178.480 176.600 -0.152 0.000 0.988 102 E CA 1.321 57.635 56.400 -0.143 0.000 0.804 102 E CB -0.176 29.429 29.700 -0.159 0.000 0.745 102 E HN 0.741 nan 8.360 nan 0.000 0.458 103 E N 0.672 120.783 120.200 -0.148 0.000 2.046 103 E HA -0.111 4.239 4.350 0.000 0.000 0.190 103 E C 2.170 178.780 176.600 0.017 0.000 0.982 103 E CA 0.485 56.808 56.400 -0.129 0.000 0.800 103 E CB -0.000 29.686 29.700 -0.022 0.000 0.756 103 E HN 0.121 nan 8.360 nan 0.000 0.449 104 R N 0.384 120.889 120.500 0.008 0.000 2.127 104 R HA -0.136 4.204 4.340 0.000 0.000 0.238 104 R C 2.239 178.556 176.300 0.029 0.000 1.134 104 R CA 1.142 57.256 56.100 0.023 0.000 0.975 104 R CB -0.199 30.097 30.300 -0.007 0.000 0.865 104 R HN 0.103 nan 8.270 nan 0.000 0.447 105 A N -0.082 122.757 122.820 0.031 0.000 1.874 105 A HA -0.114 4.206 4.320 0.000 0.000 0.214 105 A C 2.130 179.818 177.584 0.173 0.000 1.189 105 A CA 1.419 53.518 52.037 0.104 0.000 0.615 105 A CB -0.594 18.462 19.000 0.093 0.000 0.830 105 A HN 0.269 nan 8.150 nan 0.000 0.443 106 S N -0.547 115.209 115.700 0.093 0.000 2.400 106 S HA -0.196 4.274 4.470 0.000 0.000 0.232 106 S C 2.132 176.872 174.600 0.233 0.000 1.025 106 S CA 1.596 59.870 58.200 0.125 0.000 0.993 106 S CB -0.358 62.776 63.200 -0.111 0.000 0.808 106 S HN 0.587 nan 8.310 nan 0.000 0.478 107 R N -0.283 120.354 120.500 0.227 0.000 2.148 107 R HA 0.009 4.349 4.340 0.000 0.000 0.223 107 R C 2.207 178.517 176.300 0.016 0.000 1.088 107 R CA 1.581 57.784 56.100 0.172 0.000 0.985 107 R CB -0.538 29.847 30.300 0.142 0.000 0.880 107 R HN 0.366 nan 8.270 nan 0.000 0.451 108 T N 0.002 114.512 114.554 -0.073 0.000 2.951 108 T HA -0.032 4.318 4.350 0.000 0.000 0.268 108 T C 0.240 174.579 174.700 -0.601 0.000 1.073 108 T CA 0.991 62.874 62.100 -0.362 0.000 1.134 108 T CB 0.031 68.594 68.868 -0.510 0.000 0.884 108 T HN 0.056 nan 8.240 nan 0.000 0.479 109 F N 1.367 121.335 119.950 0.030 0.000 2.471 109 F HA 0.315 4.842 4.527 0.000 0.000 0.318 109 F C -1.616 174.207 175.800 0.039 0.000 1.308 109 F CA -2.528 55.486 58.000 0.024 0.000 1.162 109 F CB 1.129 40.135 39.000 0.010 0.000 1.383 109 F HN -0.080 nan 8.300 nan 0.000 0.552 110 P HA -0.314 nan 4.420 nan 0.000 0.220 110 P C 1.174 178.544 177.300 0.116 0.000 1.155 110 P CA 1.916 65.083 63.100 0.111 0.000 0.880 110 P CB 0.132 31.862 31.700 0.051 0.000 0.790 111 N N -0.237 118.532 118.700 0.115 0.000 2.409 111 N HA -0.047 4.693 4.740 0.000 0.000 0.179 111 N C 0.934 176.490 175.510 0.077 0.000 1.032 111 N CA 0.428 53.529 53.050 0.085 0.000 0.898 111 N CB -0.756 37.775 38.487 0.074 0.000 0.971 111 N HN 0.234 nan 8.380 nan 0.000 0.441 112 L N 0.490 121.776 121.223 0.105 0.000 2.439 112 L HA 0.423 4.763 4.340 0.000 0.000 0.259 112 L C 0.464 177.359 176.870 0.041 0.000 1.129 112 L CA -0.765 54.103 54.840 0.048 0.000 0.803 112 L CB 0.710 42.778 42.059 0.014 0.000 1.161 112 L HN -0.094 nan 8.230 nan 0.000 0.462 113 R N 0.134 120.624 120.500 -0.018 0.000 2.621 113 R HA 0.463 4.803 4.340 0.000 0.000 0.292 113 R C -1.228 175.036 176.300 -0.059 0.000 0.969 113 R CA -0.903 55.180 56.100 -0.029 0.000 0.887 113 R CB 2.301 32.573 30.300 -0.047 0.000 1.180 113 R HN 0.274 nan 8.270 nan 0.000 0.450 114 V N 4.738 124.615 119.914 -0.060 0.000 2.485 114 V HA -0.066 4.054 4.120 0.000 0.000 0.287 114 V C 1.279 177.360 176.094 -0.022 0.000 1.022 114 V CA 0.291 62.554 62.300 -0.063 0.000 1.067 114 V CB 0.817 32.580 31.823 -0.100 0.000 0.967 114 V HN 0.682 nan 8.190 nan 0.000 0.479 115 L N 4.169 125.385 121.223 -0.012 0.000 2.200 115 L HA 0.346 4.686 4.340 0.000 0.000 0.200 115 L C 0.732 177.655 176.870 0.089 0.000 1.072 115 L CA 1.571 56.442 54.840 0.052 0.000 0.787 115 L CB 0.278 42.350 42.059 0.022 0.000 0.957 115 L HN 0.829 nan 8.230 nan 0.000 0.459 116 N N -1.252 117.474 118.700 0.044 0.000 3.413 116 N HA 0.209 4.949 4.740 0.000 0.000 0.273 116 N C -1.565 173.949 175.510 0.007 0.000 1.458 116 N CA 0.437 53.515 53.050 0.047 0.000 0.860 116 N CB 1.537 40.078 38.487 0.090 0.000 1.556 116 N HN 0.152 nan 8.380 nan 0.000 0.475 117 S N -0.513 115.198 115.700 0.018 0.000 2.567 117 S HA 0.741 5.211 4.470 0.000 0.000 0.270 117 S C -1.843 172.778 174.600 0.035 0.000 1.152 117 S CA -0.770 57.388 58.200 -0.070 0.000 0.835 117 S CB 1.492 64.632 63.200 -0.100 0.000 1.115 117 S HN 0.628 nan 8.310 nan 0.000 0.459 118 Y N -1.180 119.138 120.300 0.029 0.000 2.625 118 Y HA 0.854 5.404 4.550 0.000 0.000 0.338 118 Y C -0.195 175.699 175.900 -0.011 0.000 1.123 118 Y CA -1.029 57.078 58.100 0.012 0.000 1.046 118 Y CB 0.935 39.339 38.460 -0.093 0.000 1.299 118 Y HN 0.826 nan 8.280 nan 0.000 0.464 119 S N 0.188 115.949 115.700 0.102 0.000 2.584 119 S HA 0.548 5.018 4.470 0.000 0.000 0.273 119 S C -0.115 174.470 174.600 -0.024 0.000 1.311 119 S CA 0.005 58.069 58.200 -0.227 0.000 1.034 119 S CB 0.658 63.755 63.200 -0.171 0.000 0.939 119 S HN 1.329 nan 8.310 nan 0.000 0.513 120 V N 0.977 120.887 119.914 -0.006 0.000 2.872 120 V HA 0.737 4.857 4.120 0.000 0.000 0.367 120 V C 0.559 177.004 176.094 0.585 0.000 1.343 120 V CA 0.112 62.536 62.300 0.208 0.000 1.219 120 V CB -0.740 31.179 31.823 0.160 0.000 1.308 120 V HN 1.390 nan 8.190 nan 0.000 0.610 121 G N 0.977 110.067 108.800 0.483 0.000 2.566 121 G HA2 0.240 4.200 3.960 0.000 0.000 0.599 121 G HA3 0.240 4.200 3.960 0.000 0.000 0.599 121 G C -0.858 174.344 174.900 0.503 0.000 1.292 121 G CA -0.023 45.378 45.100 0.501 0.000 0.922 121 G HN 1.719 nan 8.290 nan 0.000 0.514 122 Q N -0.948 119.140 119.800 0.479 0.000 2.503 122 Q HA 0.565 4.905 4.340 0.000 0.000 0.268 122 Q C -0.724 175.483 176.000 0.346 0.000 0.982 122 Q CA -0.241 55.793 55.803 0.385 0.000 0.907 122 Q CB 1.496 30.333 28.738 0.165 0.000 1.467 122 Q HN 0.874 nan 8.270 nan 0.000 0.394 123 D N 1.525 122.118 120.400 0.322 0.000 2.475 123 D HA 0.333 4.973 4.640 0.000 0.000 0.286 123 D C 1.123 177.490 176.300 0.111 0.000 1.205 123 D CA 0.036 54.184 54.000 0.246 0.000 1.092 123 D CB -0.248 40.727 40.800 0.293 0.000 1.147 123 D HN 0.641 nan 8.370 nan 0.000 0.575 124 G N -1.769 107.082 108.800 0.085 0.000 2.650 124 G HA2 -0.127 3.833 3.960 0.000 0.000 0.214 124 G HA3 -0.127 3.833 3.960 0.000 0.000 0.214 124 G C 1.069 175.979 174.900 0.016 0.000 1.136 124 G CA 0.518 45.648 45.100 0.050 0.000 0.789 124 G HN 0.588 nan 8.290 nan 0.000 0.536 125 R N -0.661 119.832 120.500 -0.012 0.000 2.549 125 R HA 0.307 4.647 4.340 0.000 0.000 0.361 125 R C 0.203 176.433 176.300 -0.116 0.000 0.969 125 R CA -0.299 55.774 56.100 -0.046 0.000 1.158 125 R CB -0.007 30.276 30.300 -0.029 0.000 1.456 125 R HN 0.454 nan 8.270 nan 0.000 0.540 126 Q N 0.477 120.157 119.800 -0.200 0.000 2.575 126 Q HA 0.470 4.810 4.340 0.000 0.000 0.290 126 Q C -1.760 173.982 176.000 -0.430 0.000 0.963 126 Q CA -1.253 54.338 55.803 -0.353 0.000 0.783 126 Q CB 1.695 30.107 28.738 -0.543 0.000 1.467 126 Q HN -0.016 nan 8.270 nan 0.000 0.402 127 K N 0.542 120.705 120.400 -0.395 0.000 2.375 127 K HA 0.542 4.862 4.320 0.000 0.000 0.249 127 K C -1.346 175.105 176.600 -0.248 0.000 0.942 127 K CA -0.667 55.501 56.287 -0.198 0.000 0.806 127 K CB 1.996 34.522 32.500 0.044 0.000 1.227 127 K HN 0.441 nan 8.250 nan 0.000 0.430 128 W N 1.483 122.810 121.300 0.046 0.000 2.632 128 W HA 0.311 4.971 4.660 0.000 0.000 0.328 128 W C -0.222 176.187 176.519 -0.182 0.000 1.044 128 W CA -0.422 56.895 57.345 -0.047 0.000 1.225 128 W CB 1.738 31.113 29.460 -0.141 0.000 1.396 128 W HN 0.630 nan 8.180 nan 0.000 0.499 129 H N 0.335 119.420 119.070 0.025 0.000 2.851 129 H HA 0.252 4.808 4.556 0.000 0.000 0.372 129 H C -1.029 174.130 175.328 -0.282 0.000 1.158 129 H CA -0.648 55.325 56.048 -0.125 0.000 1.159 129 H CB 2.365 32.055 29.762 -0.121 0.000 1.757 129 H HN 0.228 nan 8.280 nan 0.000 0.546 130 E N 1.713 121.625 120.200 -0.481 0.000 2.133 130 E HA 0.403 4.753 4.350 0.000 0.000 0.274 130 E C -0.904 175.339 176.600 -0.595 0.000 0.930 130 E CA -0.653 55.389 56.400 -0.597 0.000 0.770 130 E CB 1.369 30.602 29.700 -0.778 0.000 1.104 130 E HN 0.221 nan 8.360 nan 0.000 0.403 131 V N 5.196 124.931 119.914 -0.299 0.000 2.539 131 V HA 0.359 4.479 4.120 0.000 0.000 0.292 131 V C 0.163 176.165 176.094 -0.154 0.000 1.045 131 V CA -0.624 61.556 62.300 -0.201 0.000 0.945 131 V CB 1.339 33.093 31.823 -0.115 0.000 0.993 131 V HN 0.615 nan 8.190 nan 0.000 0.464 132 I N 5.385 125.899 120.570 -0.094 0.000 2.321 132 I HA 0.432 4.602 4.170 0.000 0.000 0.291 132 I C -0.728 175.351 176.117 -0.062 0.000 0.998 132 I CA -0.233 61.045 61.300 -0.036 0.000 1.227 132 I CB 1.301 39.335 38.000 0.058 0.000 1.368 132 I HN 0.377 nan 8.210 nan 0.000 0.466 133 L N 7.152 128.309 121.223 -0.111 0.000 2.319 133 L HA 0.610 4.950 4.340 0.000 0.000 0.267 133 L C -0.549 176.237 176.870 -0.139 0.000 1.011 133 L CA -0.600 54.159 54.840 -0.135 0.000 0.818 133 L CB 1.848 43.784 42.059 -0.205 0.000 1.316 133 L HN 0.321 nan 8.230 nan 0.000 0.432 134 I N 0.669 121.158 120.570 -0.134 0.000 2.533 134 I HA 0.225 4.395 4.170 0.000 0.000 0.290 134 I C -0.824 175.223 176.117 -0.115 0.000 1.056 134 I CA -0.477 60.736 61.300 -0.145 0.000 1.057 134 I CB 1.848 39.732 38.000 -0.194 0.000 1.240 134 I HN 0.555 nan 8.210 nan 0.000 0.423 135 D N 8.747 129.090 120.400 -0.095 0.000 2.402 135 D HA 0.189 4.829 4.640 0.000 0.000 0.235 135 D C -1.469 174.810 176.300 -0.036 0.000 1.226 135 D CA -1.901 52.076 54.000 -0.038 0.000 0.918 135 D CB 1.247 42.051 40.800 0.007 0.000 1.043 135 D HN 0.241 nan 8.370 nan 0.000 0.506 136 P HA -0.070 nan 4.420 nan 0.000 0.236 136 P C 0.340 177.623 177.300 -0.028 0.000 1.172 136 P CA 0.475 63.537 63.100 -0.064 0.000 0.759 136 P CB 0.533 32.194 31.700 -0.064 0.000 0.843 137 N N -1.704 116.996 118.700 0.000 0.000 2.250 137 N HA -0.017 4.723 4.740 0.000 0.000 0.190 137 N C 0.593 176.105 175.510 0.002 0.000 1.116 137 N CA 0.035 53.084 53.050 -0.001 0.000 0.881 137 N CB -0.234 38.251 38.487 -0.003 0.000 1.006 137 N HN 0.291 nan 8.380 nan 0.000 0.491 138 H N 3.737 122.779 119.070 -0.046 0.000 2.722 138 H HA 0.102 4.658 4.556 0.000 0.000 0.328 138 H C -1.465 173.835 175.328 -0.047 0.000 1.067 138 H CA -1.178 54.843 56.048 -0.044 0.000 1.447 138 H CB 1.709 31.441 29.762 -0.051 0.000 1.469 138 H HN -0.008 nan 8.280 nan 0.000 0.544 139 P HA -0.111 nan 4.420 nan 0.000 0.222 139 P C 0.993 178.386 177.300 0.156 0.000 1.147 139 P CA 1.175 64.298 63.100 0.038 0.000 0.790 139 P CB 0.106 31.773 31.700 -0.056 0.000 0.780 140 A N -0.440 122.643 122.820 0.438 0.000 2.070 140 A HA -0.081 4.239 4.320 0.000 0.000 0.220 140 A C 2.193 179.791 177.584 0.023 0.000 1.159 140 A CA 1.080 53.211 52.037 0.157 0.000 0.656 140 A CB -1.175 17.794 19.000 -0.052 0.000 0.800 140 A HN 0.205 nan 8.150 nan 0.000 0.453 141 I N -1.982 118.610 120.570 0.037 0.000 3.172 141 I HA -0.093 4.077 4.170 0.000 0.000 0.278 141 I C 2.329 178.422 176.117 -0.040 0.000 1.174 141 I CA 0.322 61.594 61.300 -0.047 0.000 1.445 141 I CB -0.204 37.747 38.000 -0.082 0.000 1.175 141 I HN 0.271 nan 8.210 nan 0.000 0.447 142 Q N 0.982 120.777 119.800 -0.007 0.000 2.291 142 Q HA -0.121 4.219 4.340 0.000 0.000 0.206 142 Q C 1.272 177.268 176.000 -0.007 0.000 0.976 142 Q CA 1.047 56.841 55.803 -0.015 0.000 0.875 142 Q CB -0.030 28.704 28.738 -0.007 0.000 0.927 142 Q HN 0.488 nan 8.270 nan 0.000 0.450 143 N N 0.375 119.075 118.700 0.000 0.000 2.299 143 N HA -0.028 4.712 4.740 0.000 0.000 0.187 143 N C -0.258 175.250 175.510 -0.002 0.000 1.099 143 N CA 0.232 53.284 53.050 0.003 0.000 0.867 143 N CB 0.399 38.892 38.487 0.009 0.000 0.974 143 N HN 0.191 nan 8.380 nan 0.000 0.477 144 D N 1.371 121.762 120.400 -0.015 0.000 2.351 144 D HA 0.018 4.658 4.640 0.000 0.000 0.251 144 D C 0.146 176.448 176.300 0.004 0.000 1.137 144 D CA -0.021 53.969 54.000 -0.018 0.000 0.879 144 D CB 1.167 41.939 40.800 -0.046 0.000 1.181 144 D HN -0.032 nan 8.370 nan 0.000 0.448 145 D N 2.274 122.687 120.400 0.020 0.000 2.347 145 D HA -0.064 4.576 4.640 0.000 0.000 0.213 145 D C 0.360 176.710 176.300 0.084 0.000 0.985 145 D CA 0.494 54.522 54.000 0.047 0.000 0.879 145 D CB 0.468 41.290 40.800 0.037 0.000 0.919 145 D HN 0.451 nan 8.370 nan 0.000 0.526 146 D N -0.510 119.935 120.400 0.076 0.000 2.379 146 D HA 0.140 4.780 4.640 0.000 0.000 0.208 146 D C 1.717 178.139 176.300 0.202 0.000 1.065 146 D CA 0.147 54.227 54.000 0.133 0.000 0.848 146 D CB 0.982 41.829 40.800 0.079 0.000 0.949 146 D HN 0.233 nan 8.370 nan 0.000 0.509 147 L N -0.198 121.048 121.223 0.038 0.000 3.076 147 L HA 0.045 4.385 4.340 0.000 0.000 0.271 147 L C 1.876 178.472 176.870 -0.457 0.000 1.152 147 L CA 0.158 54.846 54.840 -0.253 0.000 0.996 147 L CB 0.231 42.148 42.059 -0.237 0.000 1.453 147 L HN -0.151 nan 8.230 nan 0.000 0.571 148 S N 0.890 116.495 115.700 -0.158 0.000 2.488 148 S HA -0.202 4.268 4.470 0.000 0.000 0.246 148 S C 1.713 176.260 174.600 -0.088 0.000 0.992 148 S CA 1.056 59.186 58.200 -0.117 0.000 0.963 148 S CB -0.734 62.457 63.200 -0.014 0.000 0.754 148 S HN 0.694 nan 8.310 nan 0.000 0.519 149 W N 0.883 122.181 121.300 -0.003 0.000 2.392 149 W HA 0.127 4.787 4.660 0.000 0.000 0.279 149 W C 1.620 178.140 176.519 0.000 0.000 1.225 149 W CA 0.097 57.441 57.345 -0.001 0.000 1.233 149 W CB -0.802 28.657 29.460 -0.003 0.000 1.122 149 W HN 0.347 nan 8.180 nan 0.000 0.561 150 I N 1.134 121.249 120.570 -0.758 0.000 3.444 150 I HA -0.139 4.031 4.170 0.000 0.000 0.287 150 I C 1.308 177.270 176.117 -0.258 0.000 1.302 150 I CA 0.617 61.506 61.300 -0.684 0.000 1.368 150 I CB -0.073 37.233 38.000 -1.157 0.000 1.048 150 I HN -0.070 nan 8.210 nan 0.000 0.487 151 C N 1.177 120.377 119.300 -0.167 0.000 2.594 151 C HA 0.350 4.810 4.460 0.000 0.000 0.265 151 C C 1.542 176.524 174.990 -0.013 0.000 1.351 151 C CA -0.367 58.604 59.018 -0.079 0.000 1.744 151 C CB -1.513 26.187 27.740 -0.067 0.000 1.890 151 C HN 0.513 nan 8.230 nan 0.000 0.551 152 A N 1.418 124.255 122.820 0.029 0.000 2.477 152 A HA 0.186 4.506 4.320 0.000 0.000 0.246 152 A C 1.016 178.630 177.584 0.049 0.000 1.078 152 A CA 0.141 52.211 52.037 0.054 0.000 0.770 152 A CB 0.228 19.285 19.000 0.095 0.000 1.011 152 A HN 0.436 nan 8.150 nan 0.000 0.494 153 D N 1.474 121.898 120.400 0.039 0.000 2.158 153 D HA -0.198 4.442 4.640 0.000 0.000 0.197 153 D C 1.181 177.509 176.300 0.048 0.000 0.995 153 D CA 2.103 56.125 54.000 0.037 0.000 0.846 153 D CB -0.211 40.607 40.800 0.029 0.000 0.941 153 D HN 0.849 nan 8.370 nan 0.000 0.456 154 D N -0.278 120.156 120.400 0.056 0.000 2.378 154 D HA -0.109 4.531 4.640 0.000 0.000 0.227 154 D C 1.285 177.634 176.300 0.081 0.000 1.012 154 D CA 0.456 54.494 54.000 0.062 0.000 0.905 154 D CB -0.176 40.658 40.800 0.057 0.000 0.895 154 D HN 0.047 nan 8.370 nan 0.000 0.532 155 Q N -0.020 119.835 119.800 0.091 0.000 2.282 155 Q HA 0.314 4.654 4.340 0.000 0.000 0.206 155 Q C 0.271 176.322 176.000 0.086 0.000 0.878 155 Q CA -0.017 55.853 55.803 0.112 0.000 0.944 155 Q CB 0.622 29.442 28.738 0.137 0.000 1.100 155 Q HN 0.423 nan 8.270 nan 0.000 0.509 156 A N 1.832 124.697 122.820 0.075 0.000 2.546 156 A HA 0.042 4.362 4.320 0.000 0.000 0.243 156 A C 0.196 177.853 177.584 0.121 0.000 1.063 156 A CA 0.069 52.155 52.037 0.081 0.000 0.757 156 A CB 0.049 19.088 19.000 0.066 0.000 0.991 156 A HN 0.405 nan 8.150 nan 0.000 0.503 157 D N 0.595 121.097 120.400 0.170 0.000 2.751 157 D HA -0.239 4.401 4.640 0.000 0.000 0.233 157 D C 1.370 177.791 176.300 0.203 0.000 1.149 157 D CA 1.323 55.518 54.000 0.324 0.000 0.682 157 D CB -0.798 40.246 40.800 0.406 0.000 1.068 157 D HN 0.941 nan 8.370 nan 0.000 0.429 158 R N -0.470 120.085 120.500 0.092 0.000 2.139 158 R HA -0.143 4.197 4.340 0.000 0.000 0.243 158 R C 1.979 178.266 176.300 -0.022 0.000 1.145 158 R CA 1.544 57.678 56.100 0.056 0.000 0.976 158 R CB -0.629 29.718 30.300 0.078 0.000 0.866 158 R HN 0.295 nan 8.270 nan 0.000 0.449 159 V N 0.995 120.808 119.914 -0.170 0.000 2.427 159 V HA -0.149 3.971 4.120 0.000 0.000 0.248 159 V C 1.632 177.538 176.094 -0.314 0.000 1.051 159 V CA 1.439 63.549 62.300 -0.317 0.000 1.048 159 V CB -0.416 31.077 31.823 -0.551 0.000 0.666 159 V HN 0.351 nan 8.190 nan 0.000 0.456 160 F N 0.312 120.269 119.950 0.012 0.000 2.604 160 F HA 0.109 4.636 4.527 0.000 0.000 0.298 160 F C 2.260 178.064 175.800 0.007 0.000 1.131 160 F CA 0.708 58.711 58.000 0.006 0.000 1.457 160 F CB -0.178 38.825 39.000 0.006 0.000 1.095 160 F HN 0.060 nan 8.300 nan 0.000 0.574 161 R N -0.092 120.490 120.500 0.136 0.000 2.468 161 R HA 0.261 4.601 4.340 0.000 0.000 0.280 161 R C 1.345 177.671 176.300 0.044 0.000 0.963 161 R CA 0.454 56.608 56.100 0.090 0.000 1.083 161 R CB 0.352 30.705 30.300 0.088 0.000 1.200 161 R HN 0.267 nan 8.270 nan 0.000 0.541 162 G N 1.324 110.135 108.800 0.019 0.000 2.153 162 G HA2 -0.276 3.684 3.960 0.000 0.000 0.252 162 G HA3 -0.276 3.684 3.960 0.000 0.000 0.252 162 G C 0.652 175.552 174.900 -0.001 0.000 0.994 162 G CA 0.060 45.160 45.100 -0.001 0.000 0.698 162 G HN 0.322 nan 8.290 nan 0.000 0.521 163 L N 0.265 121.493 121.223 0.008 0.000 2.610 163 L HA 0.096 4.436 4.340 0.000 0.000 0.232 163 L C 2.005 178.884 176.870 0.015 0.000 1.149 163 L CA 0.746 55.596 54.840 0.017 0.000 0.872 163 L CB -0.470 41.613 42.059 0.041 0.000 0.992 163 L HN 0.350 nan 8.230 nan 0.000 0.447 164 T N -0.561 113.992 114.554 -0.002 0.000 2.667 164 T HA 0.179 4.529 4.350 0.000 0.000 0.305 164 T C 1.387 176.087 174.700 0.000 0.000 1.022 164 T CA 0.445 62.545 62.100 0.001 0.000 0.995 164 T CB 1.571 70.418 68.868 -0.036 0.000 1.026 164 T HN 0.333 nan 8.240 nan 0.000 0.527 165 G N 0.352 109.157 108.800 0.008 0.000 2.404 165 G HA2 -0.008 3.952 3.960 0.000 0.000 0.214 165 G HA3 -0.008 3.952 3.960 0.000 0.000 0.214 165 G C 1.753 176.653 174.900 -0.001 0.000 1.189 165 G CA 0.789 45.892 45.100 0.005 0.000 0.789 165 G HN 0.815 nan 8.290 nan 0.000 0.533 166 A N 0.752 123.569 122.820 -0.005 0.000 2.019 166 A HA 0.195 4.515 4.320 0.000 0.000 0.219 166 A C 2.579 180.152 177.584 -0.019 0.000 1.164 166 A CA 1.963 53.993 52.037 -0.011 0.000 0.644 166 A CB -0.796 18.188 19.000 -0.026 0.000 0.805 166 A HN 0.490 nan 8.150 nan 0.000 0.449 167 G N -0.371 108.415 108.800 -0.024 0.000 2.414 167 G HA2 -0.197 3.763 3.960 0.000 0.000 0.215 167 G HA3 -0.197 3.763 3.960 0.000 0.000 0.215 167 G C 1.735 176.627 174.900 -0.012 0.000 1.188 167 G CA 0.778 45.865 45.100 -0.022 0.000 0.783 167 G HN 0.540 nan 8.290 nan 0.000 0.537 168 R N -0.108 120.386 120.500 -0.010 0.000 2.120 168 R HA 0.038 4.378 4.340 0.000 0.000 0.234 168 R C 2.778 179.074 176.300 -0.007 0.000 1.123 168 R CA 1.022 57.117 56.100 -0.009 0.000 0.975 168 R CB -0.166 30.126 30.300 -0.013 0.000 0.866 168 R HN 0.264 nan 8.270 nan 0.000 0.446 169 R N -0.285 120.212 120.500 -0.005 0.000 2.093 169 R HA -0.040 4.300 4.340 0.000 0.000 0.224 169 R C 1.895 178.195 176.300 -0.000 0.000 1.101 169 R CA 1.275 57.375 56.100 -0.001 0.000 0.979 169 R CB -0.243 30.059 30.300 0.004 0.000 0.877 169 R HN 0.153 nan 8.270 nan 0.000 0.441 170 N N 1.048 119.746 118.700 -0.003 0.000 2.381 170 N HA -0.104 4.636 4.740 0.000 0.000 0.182 170 N C 1.063 176.572 175.510 -0.002 0.000 1.025 170 N CA 0.877 53.925 53.050 -0.004 0.000 0.888 170 N CB 0.187 38.668 38.487 -0.010 0.000 0.965 170 N HN 0.030 nan 8.380 nan 0.000 0.438 171 R N -0.498 120.000 120.500 -0.003 0.000 2.325 171 R HA 0.149 4.489 4.340 0.000 0.000 0.214 171 R C 0.567 176.867 176.300 -0.001 0.000 0.961 171 R CA 0.521 56.620 56.100 -0.001 0.000 1.086 171 R CB -0.182 30.118 30.300 -0.001 0.000 1.037 171 R HN 0.275 nan 8.270 nan 0.000 0.493 172 G N 1.385 110.185 108.800 -0.000 0.000 2.273 172 G HA2 -0.256 3.704 3.960 0.000 0.000 0.280 172 G HA3 -0.256 3.704 3.960 0.000 0.000 0.280 172 G C 0.406 175.305 174.900 -0.001 0.000 1.047 172 G CA -0.019 45.081 45.100 0.000 0.000 0.869 172 G HN 0.365 nan 8.290 nan 0.000 0.502 173 L N -0.155 121.066 121.223 -0.003 0.000 2.640 173 L HA 0.155 4.495 4.340 0.000 0.000 0.230 173 L C 2.492 179.358 176.870 -0.007 0.000 1.123 173 L CA 0.581 55.418 54.840 -0.006 0.000 0.900 173 L CB 0.109 42.163 42.059 -0.008 0.000 1.146 173 L HN 0.285 nan 8.230 nan 0.000 0.484 174 S N 0.311 116.008 115.700 -0.004 0.000 2.353 174 S HA -0.071 4.399 4.470 0.000 0.000 0.222 174 S C 1.282 175.879 174.600 -0.005 0.000 1.035 174 S CA 1.112 59.309 58.200 -0.004 0.000 1.025 174 S CB -0.294 62.906 63.200 -0.000 0.000 0.902 174 S HN 0.529 nan 8.310 nan 0.000 0.440 175 G N 0.524 109.322 108.800 -0.003 0.000 2.432 175 G HA2 0.302 4.262 3.960 0.000 0.000 0.257 175 G HA3 0.302 4.262 3.960 0.000 0.000 0.257 175 G C 0.241 175.138 174.900 -0.005 0.000 1.238 175 G CA -0.449 44.649 45.100 -0.003 0.000 0.838 175 G HN 0.336 nan 8.290 nan 0.000 0.547 176 K N 1.523 121.920 120.400 -0.006 0.000 2.354 176 K HA 0.157 4.477 4.320 0.000 0.000 0.194 176 K C 1.567 178.164 176.600 -0.005 0.000 1.038 176 K CA 0.383 56.666 56.287 -0.007 0.000 1.052 176 K CB 1.015 33.510 32.500 -0.008 0.000 0.861 176 K HN 0.518 nan 8.250 nan 0.000 0.535 177 G N 1.333 110.131 108.800 -0.004 0.000 3.410 177 G HA2 0.081 4.042 3.960 0.000 0.000 0.189 177 G HA3 0.081 4.042 3.960 0.000 0.000 0.189 177 G C -0.881 174.018 174.900 -0.002 0.000 1.404 177 G CA -0.445 44.654 45.100 -0.003 0.000 0.898 177 G HN -0.043 nan 8.290 nan 0.000 0.650 178 K N 0.688 121.087 120.400 -0.001 0.000 2.511 178 K HA 0.300 4.620 4.320 0.000 0.000 0.280 178 K C 1.032 177.632 176.600 -0.000 0.000 1.008 178 K CA 1.225 57.511 56.287 -0.001 0.000 1.050 178 K CB 0.016 32.516 32.500 -0.000 0.000 0.889 178 K HN 1.167 nan 8.250 nan 0.000 0.484 179 G N 1.991 110.791 108.800 -0.000 0.000 2.213 179 G HA2 -0.276 3.684 3.960 0.000 0.000 0.226 179 G HA3 -0.276 3.684 3.960 0.000 0.000 0.226 179 G C 0.273 175.173 174.900 -0.000 0.000 0.992 179 G CA 0.388 45.488 45.100 0.000 0.000 0.632 179 G HN 0.787 nan 8.290 nan 0.000 0.511 180 S N -0.031 115.669 115.700 -0.001 0.000 2.562 180 S HA 0.506 4.976 4.470 0.000 0.000 0.246 180 S C 1.080 175.679 174.600 -0.002 0.000 1.056 180 S CA 0.693 58.892 58.200 -0.001 0.000 1.042 180 S CB 0.796 63.995 63.200 -0.002 0.000 0.822 180 S HN 0.304 nan 8.310 nan 0.000 0.465 181 E N 2.223 122.422 120.200 -0.001 0.000 2.106 181 E HA 0.035 4.385 4.350 0.000 0.000 0.192 181 E C 1.594 178.193 176.600 -0.001 0.000 0.984 181 E CA 0.910 57.309 56.400 -0.001 0.000 0.806 181 E CB 0.023 29.723 29.700 -0.001 0.000 0.750 181 E HN 0.381 nan 8.360 nan 0.000 0.458 182 K N 0.008 120.408 120.400 -0.000 0.000 2.404 182 K HA 0.125 4.445 4.320 0.000 0.000 0.194 182 K C 1.591 178.191 176.600 0.000 0.000 1.023 182 K CA 0.991 57.278 56.287 0.000 0.000 1.094 182 K CB 0.643 33.143 32.500 0.000 0.000 0.841 182 K HN 0.300 nan 8.250 nan 0.000 0.523 183 T N -2.101 112.453 114.554 -0.000 0.000 3.046 183 T HA 0.094 4.444 4.350 0.000 0.000 0.242 183 T C 1.157 175.856 174.700 -0.001 0.000 1.018 183 T CA -0.176 61.924 62.100 -0.000 0.000 1.131 183 T CB 0.319 69.187 68.868 -0.001 0.000 0.904 183 T HN 0.002 nan 8.240 nan 0.000 0.459 184 R N 2.516 123.014 120.500 -0.002 0.000 2.428 184 R HA 0.375 4.715 4.340 0.000 0.000 0.294 184 R C -1.801 174.498 176.300 -0.002 0.000 1.000 184 R CA -1.977 54.121 56.100 -0.003 0.000 0.960 184 R CB 1.178 31.475 30.300 -0.005 0.000 1.076 184 R HN 0.073 nan 8.270 nan 0.000 0.475 185 P HA 0.020 nan 4.420 nan 0.000 0.241 185 P C -0.869 176.430 177.300 -0.001 0.000 1.191 185 P CA 0.451 63.549 63.100 -0.003 0.000 0.771 185 P CB 0.447 32.145 31.700 -0.002 0.000 0.929 186 S N -2.001 113.699 115.700 0.001 0.000 2.614 186 S HA 0.226 4.696 4.470 0.000 0.000 0.280 186 S C 0.427 175.028 174.600 0.003 0.000 1.111 186 S CA -0.839 57.363 58.200 0.003 0.000 0.847 186 S CB 0.201 63.404 63.200 0.005 0.000 1.079 186 S HN -0.143 nan 8.310 nan 0.000 0.452 187 L N 1.398 122.623 121.223 0.004 0.000 2.017 187 L HA 0.033 4.373 4.340 0.000 0.000 0.208 187 L C 2.946 179.819 176.870 0.004 0.000 1.073 187 L CA 1.696 56.538 54.840 0.004 0.000 0.745 187 L CB -0.418 41.643 42.059 0.005 0.000 0.894 187 L HN 0.865 nan 8.230 nan 0.000 0.432 188 R N 0.049 120.553 120.500 0.006 0.000 2.120 188 R HA -0.163 4.177 4.340 0.000 0.000 0.234 188 R C 2.479 178.782 176.300 0.004 0.000 1.123 188 R CA 1.575 57.679 56.100 0.006 0.000 0.975 188 R CB -0.110 30.194 30.300 0.008 0.000 0.866 188 R HN 0.424 nan 8.270 nan 0.000 0.446 189 S N -0.367 115.335 115.700 0.004 0.000 2.522 189 S HA 0.032 4.502 4.470 0.000 0.000 0.227 189 S C 0.946 175.547 174.600 0.002 0.000 0.986 189 S CA 0.377 58.579 58.200 0.003 0.000 0.929 189 S CB 0.073 63.275 63.200 0.003 0.000 0.769 189 S HN 0.309 nan 8.310 nan 0.000 0.529 190 N N 1.359 120.060 118.700 0.002 0.000 2.276 190 N HA 0.227 4.967 4.740 0.000 0.000 0.212 190 N C 0.988 176.499 175.510 0.001 0.000 1.127 190 N CA 0.643 53.694 53.050 0.001 0.000 0.834 190 N CB 0.448 38.936 38.487 0.001 0.000 1.014 190 N HN 0.646 nan 8.380 nan 0.000 0.491 191 G N 0.678 109.479 108.800 0.002 0.000 2.160 191 G HA2 -0.263 3.697 3.960 0.000 0.000 0.251 191 G HA3 -0.263 3.697 3.960 0.000 0.000 0.251 191 G C 0.710 175.611 174.900 0.002 0.000 1.008 191 G CA 0.470 45.571 45.100 0.002 0.000 0.724 191 G HN 0.664 nan 8.290 nan 0.000 0.514 192 G N -0.685 108.116 108.800 0.002 0.000 2.350 192 G HA2 -0.226 3.734 3.960 0.000 0.000 0.298 192 G HA3 -0.226 3.734 3.960 0.000 0.000 0.298 192 G C 0.413 175.314 174.900 0.002 0.000 1.037 192 G CA 0.978 46.080 45.100 0.003 0.000 1.074 192 G HN 1.112 nan 8.290 nan 0.000 0.511 193 K N -0.381 120.020 120.400 0.001 0.000 2.699 193 K HA 0.588 4.908 4.320 0.000 0.000 0.210 193 K C 0.736 177.337 176.600 0.001 0.000 1.076 193 K CA 0.462 56.750 56.287 0.001 0.000 1.109 193 K CB 0.845 33.346 32.500 0.001 0.000 0.862 193 K HN 0.727 nan 8.250 nan 0.000 0.470 194 A N 0.000 122.821 122.820 0.002 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 0.002 0.000 0.836 194 A CB 0.000 19.001 19.000 0.002 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486