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 3i55_1_M DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRD AWKNPGDGQL AELQWQRQQE WRNEGAVERI ERPTRLDKAR DATA SEQUENCE SQGYKAKQGV IVARVSVRKG SARKRRHKAG RRSKRQGVTR ITRRKDIQRV DATA SEQUENCE AEERASRTFP NLRVLNSYSV GQDGRQKWHE VILIDPNHPA IQNDDDLSWI DATA SEQUENCE CADDQADRVF RGLTGAGRRN RGLSGKGKGS EKTRPSLRSN GGKG 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 0.039 0.000 1.274 1 A CA 0.000 52.053 52.037 0.027 0.000 0.836 1 A CB 0.000 19.020 19.000 0.033 0.000 0.831 2 R N 0.652 121.192 120.500 0.067 0.000 2.623 2 R HA 0.382 4.722 4.340 0.000 0.000 0.271 2 R C 0.438 176.817 176.300 0.133 0.000 1.043 2 R CA 0.760 56.916 56.100 0.093 0.000 1.083 2 R CB 0.365 30.736 30.300 0.120 0.000 0.974 2 R HN 0.847 nan 8.270 nan 0.000 0.436 3 S N 1.050 116.816 115.700 0.110 0.000 2.616 3 S HA 0.320 4.790 4.470 0.000 0.000 0.277 3 S C 1.169 175.860 174.600 0.151 0.000 1.234 3 S CA -0.415 57.804 58.200 0.032 0.000 1.028 3 S CB 1.935 65.115 63.200 -0.032 0.000 0.988 3 S HN 0.679 nan 8.310 nan 0.000 0.522 4 A N 1.564 124.363 122.820 -0.034 0.000 1.948 4 A HA -0.063 4.257 4.320 0.000 0.000 0.220 4 A C 1.732 179.482 177.584 0.275 0.000 1.177 4 A CA 1.482 53.539 52.037 0.034 0.000 0.636 4 A CB -1.482 17.443 19.000 -0.125 0.000 0.815 4 A HN 0.949 nan 8.150 nan 0.000 0.449 5 Y N 0.871 121.264 120.300 0.154 0.000 2.053 5 Y HA -0.297 4.253 4.550 0.000 0.000 0.277 5 Y C 3.106 179.084 175.900 0.130 0.000 1.159 5 Y CA 1.295 59.464 58.100 0.114 0.000 1.125 5 Y CB -0.523 37.977 38.460 0.066 0.000 0.969 5 Y HN 0.525 nan 8.280 nan 0.000 0.492 6 S N -0.274 115.595 115.700 0.281 0.000 2.512 6 S HA -0.259 4.211 4.470 0.000 0.000 0.253 6 S C 1.265 175.861 174.600 -0.007 0.000 0.984 6 S CA 1.354 59.610 58.200 0.094 0.000 0.962 6 S CB -0.910 62.287 63.200 -0.004 0.000 0.747 6 S HN 0.456 nan 8.310 nan 0.000 0.525 7 Y N 1.087 121.445 120.300 0.097 0.000 2.262 7 Y HA 0.314 4.864 4.550 0.000 0.000 0.295 7 Y C 2.333 178.297 175.900 0.108 0.000 1.121 7 Y CA 0.387 58.536 58.100 0.082 0.000 1.144 7 Y CB -0.398 38.101 38.460 0.065 0.000 1.043 7 Y HN 0.203 nan 8.280 nan 0.000 0.528 8 I N 0.011 120.756 120.570 0.292 0.000 2.118 8 I HA -0.399 3.771 4.170 0.000 0.000 0.241 8 I C 2.637 178.901 176.117 0.246 0.000 1.070 8 I CA 1.837 63.288 61.300 0.251 0.000 1.327 8 I CB -0.458 37.654 38.000 0.187 0.000 1.034 8 I HN 0.141 nan 8.210 nan 0.000 0.405 9 R N 1.068 121.662 120.500 0.157 0.000 2.088 9 R HA -0.262 4.078 4.340 0.000 0.000 0.232 9 R C 2.207 178.584 176.300 0.128 0.000 1.136 9 R CA 2.302 58.472 56.100 0.118 0.000 0.926 9 R CB -0.515 29.817 30.300 0.053 0.000 0.837 9 R HN 0.329 nan 8.270 nan 0.000 0.429 10 D N -0.435 120.001 120.400 0.060 0.000 2.271 10 D HA -0.175 4.465 4.640 0.000 0.000 0.207 10 D C 1.363 177.694 176.300 0.050 0.000 0.983 10 D CA 1.260 55.270 54.000 0.018 0.000 0.878 10 D CB 0.157 40.909 40.800 -0.080 0.000 0.920 10 D HN 0.487 nan 8.370 nan 0.000 0.479 11 A N -0.326 122.557 122.820 0.105 0.000 1.878 11 A HA -0.096 4.224 4.320 0.000 0.000 0.213 11 A C 1.721 179.323 177.584 0.031 0.000 1.192 11 A CA 0.361 52.437 52.037 0.065 0.000 0.619 11 A CB -1.130 17.925 19.000 0.092 0.000 0.837 11 A HN 0.278 nan 8.150 nan 0.000 0.446 12 W N 1.033 122.344 121.300 0.018 0.000 2.982 12 W HA 0.098 4.758 4.660 -0.000 0.000 0.239 12 W C 1.697 178.228 176.519 0.020 0.000 1.303 12 W CA 0.777 58.136 57.345 0.023 0.000 1.448 12 W CB 0.038 29.511 29.460 0.021 0.000 1.133 12 W HN 0.302 nan 8.180 nan 0.000 0.698 13 K N 0.006 120.495 120.400 0.149 0.000 2.365 13 K HA -0.045 4.275 4.320 0.000 0.000 0.199 13 K C 0.289 176.921 176.600 0.052 0.000 1.045 13 K CA 0.773 57.118 56.287 0.096 0.000 0.962 13 K CB -0.031 32.502 32.500 0.055 0.000 0.759 13 K HN 0.059 nan 8.250 nan 0.000 0.469 14 N N 0.380 119.081 118.700 0.002 0.000 2.732 14 N HA 0.063 4.803 4.740 0.000 0.000 0.235 14 N C -2.584 172.852 175.510 -0.122 0.000 1.466 14 N CA -0.606 52.423 53.050 -0.036 0.000 0.751 14 N CB 1.539 40.007 38.487 -0.030 0.000 1.317 14 N HN -0.042 nan 8.380 nan 0.000 0.525 15 P HA -0.034 nan 4.420 nan 0.000 0.249 15 P C 0.900 178.052 177.300 -0.247 0.000 1.227 15 P CA 0.740 63.601 63.100 -0.398 0.000 0.753 15 P CB -0.143 31.257 31.700 -0.500 0.000 0.966 16 G N -1.237 107.479 108.800 -0.141 0.000 3.377 16 G HA2 0.085 4.045 3.960 0.000 0.000 0.257 16 G HA3 0.085 4.045 3.960 0.000 0.000 0.257 16 G C -0.236 174.613 174.900 -0.086 0.000 1.038 16 G CA -0.117 44.928 45.100 -0.091 0.000 0.809 16 G HN 0.150 nan 8.290 nan 0.000 0.526 17 D N 0.220 120.560 120.400 -0.101 0.000 2.575 17 D HA 0.520 5.160 4.640 0.000 0.000 0.236 17 D C 0.848 177.093 176.300 -0.092 0.000 1.075 17 D CA 0.544 54.495 54.000 -0.082 0.000 0.860 17 D CB 2.134 42.898 40.800 -0.061 0.000 1.475 17 D HN 0.332 nan 8.370 nan 0.000 0.474 18 G N 1.329 110.083 108.800 -0.077 0.000 2.692 18 G HA2 -0.328 3.632 3.960 0.000 0.000 0.248 18 G HA3 -0.328 3.632 3.960 0.000 0.000 0.248 18 G C 0.907 175.758 174.900 -0.082 0.000 1.340 18 G CA 0.245 45.303 45.100 -0.070 0.000 0.896 18 G HN 0.544 nan 8.290 nan 0.000 0.570 19 Q N -1.134 118.627 119.800 -0.064 0.000 2.142 19 Q HA -0.270 4.070 4.340 0.000 0.000 0.213 19 Q C 2.777 178.724 176.000 -0.089 0.000 1.004 19 Q CA 2.124 57.890 55.803 -0.061 0.000 0.883 19 Q CB -0.241 28.477 28.738 -0.033 0.000 0.939 19 Q HN 0.602 nan 8.270 nan 0.000 0.413 20 L N 0.613 121.756 121.223 -0.132 0.000 2.127 20 L HA -0.170 4.170 4.340 0.000 0.000 0.211 20 L C 2.184 178.922 176.870 -0.221 0.000 1.089 20 L CA 2.007 56.710 54.840 -0.227 0.000 0.757 20 L CB -0.764 41.048 42.059 -0.411 0.000 0.899 20 L HN 0.185 nan 8.230 nan 0.000 0.434 21 A N -1.063 121.656 122.820 -0.169 0.000 1.902 21 A HA -0.260 4.060 4.320 0.000 0.000 0.217 21 A C 2.344 179.886 177.584 -0.069 0.000 1.181 21 A CA 1.786 53.748 52.037 -0.125 0.000 0.623 21 A CB -0.641 18.293 19.000 -0.110 0.000 0.818 21 A HN 0.580 nan 8.150 nan 0.000 0.443 22 E N -0.351 119.806 120.200 -0.072 0.000 2.106 22 E HA -0.124 4.226 4.350 0.000 0.000 0.192 22 E C 1.970 178.585 176.600 0.026 0.000 0.984 22 E CA 0.757 57.139 56.400 -0.031 0.000 0.806 22 E CB -0.164 29.503 29.700 -0.056 0.000 0.750 22 E HN 0.627 nan 8.360 nan 0.000 0.458 23 L N 0.729 121.927 121.223 -0.042 0.000 1.955 23 L HA -0.273 4.067 4.340 0.000 0.000 0.213 23 L C 2.820 179.607 176.870 -0.137 0.000 1.072 23 L CA 1.279 56.074 54.840 -0.075 0.000 0.755 23 L CB -0.546 41.462 42.059 -0.085 0.000 0.888 23 L HN 0.219 nan 8.230 nan 0.000 0.432 24 Q N -0.905 118.794 119.800 -0.168 0.000 2.077 24 Q HA -0.305 4.035 4.340 0.000 0.000 0.206 24 Q C 1.872 177.771 176.000 -0.169 0.000 0.989 24 Q CA 2.177 57.836 55.803 -0.241 0.000 0.853 24 Q CB -0.797 27.842 28.738 -0.166 0.000 0.907 24 Q HN 0.607 nan 8.270 nan 0.000 0.418 25 W N 1.772 122.956 121.300 -0.194 0.000 2.331 25 W HA -0.242 4.418 4.660 0.000 0.000 0.291 25 W C 1.993 178.415 176.519 -0.162 0.000 1.214 25 W CA 1.934 59.195 57.345 -0.140 0.000 1.228 25 W CB 0.017 29.416 29.460 -0.101 0.000 1.135 25 W HN 0.244 nan 8.180 nan 0.000 0.537 26 Q N -0.648 119.118 119.800 -0.057 0.000 1.990 26 Q HA -0.080 4.260 4.340 0.000 0.000 0.195 26 Q C 2.346 178.120 176.000 -0.378 0.000 0.977 26 Q CA 1.257 56.939 55.803 -0.202 0.000 0.828 26 Q CB -0.455 28.257 28.738 -0.043 0.000 0.896 26 Q HN 0.150 nan 8.270 nan 0.000 0.447 27 R N 0.890 121.108 120.500 -0.471 0.000 2.162 27 R HA -0.275 4.065 4.340 0.000 0.000 0.245 27 R C 2.328 178.047 176.300 -0.968 0.000 1.129 27 R CA 2.082 57.700 56.100 -0.804 0.000 0.940 27 R CB -0.482 29.078 30.300 -1.234 0.000 0.875 27 R HN 0.361 nan 8.270 nan 0.000 0.437 28 Q N 0.487 119.729 119.800 -0.930 0.000 2.156 28 Q HA -0.294 4.046 4.340 0.000 0.000 0.211 28 Q C 2.273 178.108 176.000 -0.275 0.000 0.995 28 Q CA 1.950 57.398 55.803 -0.592 0.000 0.877 28 Q CB -0.158 28.375 28.738 -0.341 0.000 0.920 28 Q HN 0.501 nan 8.270 nan 0.000 0.416 29 Q N 0.182 119.788 119.800 -0.323 0.000 2.112 29 Q HA -0.222 4.118 4.340 0.000 0.000 0.206 29 Q C 1.875 177.807 176.000 -0.113 0.000 0.987 29 Q CA 1.539 57.208 55.803 -0.223 0.000 0.858 29 Q CB -0.038 28.508 28.738 -0.320 0.000 0.905 29 Q HN 0.456 nan 8.270 nan 0.000 0.420 30 E N -0.564 119.548 120.200 -0.147 0.000 2.072 30 E HA -0.158 4.192 4.350 0.000 0.000 0.190 30 E C 1.745 178.417 176.600 0.120 0.000 0.982 30 E CA 0.662 57.044 56.400 -0.030 0.000 0.803 30 E CB -0.037 29.631 29.700 -0.052 0.000 0.755 30 E HN 0.398 nan 8.360 nan 0.000 0.453 31 W N 1.537 122.730 121.300 -0.178 0.000 2.333 31 W HA -0.118 4.542 4.660 0.000 0.000 0.316 31 W C 2.065 178.625 176.519 0.069 0.000 1.215 31 W CA 0.757 57.980 57.345 -0.203 0.000 1.278 31 W CB -0.859 28.165 29.460 -0.727 0.000 1.154 31 W HN 0.044 nan 8.180 nan 0.000 0.486 32 R N 0.126 120.857 120.500 0.386 0.000 2.316 32 R HA -0.150 4.190 4.340 0.000 0.000 0.232 32 R C 0.853 177.292 176.300 0.233 0.000 1.137 32 R CA 1.048 57.389 56.100 0.403 0.000 1.012 32 R CB -0.445 30.024 30.300 0.282 0.000 0.859 32 R HN 0.229 nan 8.270 nan 0.000 0.474 33 N N 0.439 119.246 118.700 0.177 0.000 2.187 33 N HA 0.051 4.791 4.740 0.000 0.000 0.212 33 N C -0.337 175.240 175.510 0.112 0.000 1.152 33 N CA 0.229 53.347 53.050 0.114 0.000 0.872 33 N CB 0.700 39.230 38.487 0.070 0.000 1.025 33 N HN 0.330 nan 8.380 nan 0.000 0.514 34 E N -0.189 120.101 120.200 0.150 0.000 2.254 34 E HA 0.443 4.793 4.350 0.000 0.000 0.261 34 E C 0.823 177.487 176.600 0.105 0.000 1.051 34 E CA -0.877 55.591 56.400 0.114 0.000 0.902 34 E CB 1.151 30.916 29.700 0.107 0.000 1.168 34 E HN 0.013 nan 8.360 nan 0.000 0.423 35 G N 0.126 108.967 108.800 0.069 0.000 2.335 35 G HA2 0.073 4.033 3.960 0.000 0.000 0.285 35 G HA3 0.073 4.033 3.960 0.000 0.000 0.285 35 G C 0.544 175.481 174.900 0.060 0.000 1.448 35 G CA 0.531 45.662 45.100 0.052 0.000 1.070 35 G HN 0.515 nan 8.290 nan 0.000 0.564 36 A N -2.466 120.374 122.820 0.034 0.000 2.229 36 A HA 0.558 4.878 4.320 0.000 0.000 0.211 36 A C 0.124 177.724 177.584 0.027 0.000 1.193 36 A CA 0.420 52.471 52.037 0.023 0.000 0.879 36 A CB 0.613 19.613 19.000 0.001 0.000 0.911 36 A HN 0.728 nan 8.150 nan 0.000 0.492 37 V N 1.922 121.854 119.914 0.031 0.000 2.555 37 V HA 0.334 4.454 4.120 0.000 0.000 0.283 37 V C -1.611 174.519 176.094 0.061 0.000 1.020 37 V CA -0.788 61.544 62.300 0.054 0.000 0.883 37 V CB 1.454 33.314 31.823 0.061 0.000 1.030 37 V HN 0.295 nan 8.190 nan 0.000 0.448 38 E N 3.252 123.480 120.200 0.047 0.000 2.158 38 E HA 0.455 4.805 4.350 0.000 0.000 0.271 38 E C -0.274 176.365 176.600 0.065 0.000 0.911 38 E CA -0.743 55.684 56.400 0.044 0.000 0.767 38 E CB 2.770 32.469 29.700 -0.002 0.000 1.120 38 E HN 0.624 nan 8.360 nan 0.000 0.405 39 R N 3.197 123.771 120.500 0.122 0.000 2.539 39 R HA 0.454 4.794 4.340 0.000 0.000 0.275 39 R C -0.012 176.314 176.300 0.043 0.000 1.077 39 R CA -0.224 55.944 56.100 0.114 0.000 1.097 39 R CB 0.417 30.831 30.300 0.190 0.000 1.018 39 R HN 0.621 nan 8.270 nan 0.000 0.483 40 I N -0.250 120.325 120.570 0.008 0.000 2.619 40 I HA 0.315 4.485 4.170 0.000 0.000 0.292 40 I C 0.338 176.463 176.117 0.014 0.000 1.100 40 I CA -0.932 60.373 61.300 0.009 0.000 1.043 40 I CB 2.539 40.532 38.000 -0.012 0.000 1.239 40 I HN 0.686 nan 8.210 nan 0.000 0.420 41 E N 2.993 123.212 120.200 0.033 0.000 2.058 41 E HA -0.042 4.308 4.350 0.000 0.000 0.194 41 E C 0.088 176.718 176.600 0.049 0.000 0.997 41 E CA 1.267 57.693 56.400 0.044 0.000 0.801 41 E CB 0.263 29.991 29.700 0.047 0.000 0.746 41 E HN 0.484 nan 8.360 nan 0.000 0.450 42 R N 0.439 120.958 120.500 0.031 0.000 2.686 42 R HA 0.375 4.715 4.340 0.000 0.000 0.286 42 R C -2.636 173.633 176.300 -0.051 0.000 0.969 42 R CA -2.315 53.792 56.100 0.012 0.000 0.898 42 R CB 1.192 31.518 30.300 0.043 0.000 1.183 42 R HN -0.072 nan 8.270 nan 0.000 0.456 43 P HA 0.095 nan 4.420 nan 0.000 0.268 43 P C 0.439 177.708 177.300 -0.051 0.000 1.204 43 P CA 0.119 63.121 63.100 -0.164 0.000 0.768 43 P CB 0.673 32.122 31.700 -0.419 0.000 0.842 44 T N 2.043 116.621 114.554 0.040 0.000 2.821 44 T HA -0.067 4.283 4.350 0.000 0.000 0.267 44 T C 0.680 175.352 174.700 -0.047 0.000 1.046 44 T CA 1.252 63.397 62.100 0.075 0.000 1.139 44 T CB -0.165 68.819 68.868 0.192 0.000 0.871 44 T HN 0.353 nan 8.240 nan 0.000 0.454 45 R N 1.301 121.656 120.500 -0.242 0.000 2.575 45 R HA 0.402 4.742 4.340 0.000 0.000 0.281 45 R C 0.889 176.906 176.300 -0.471 0.000 1.272 45 R CA -0.229 55.582 56.100 -0.483 0.000 1.417 45 R CB 0.356 30.110 30.300 -0.911 0.000 1.121 45 R HN 0.217 nan 8.270 nan 0.000 0.583 46 L N 2.168 123.231 121.223 -0.266 0.000 2.013 46 L HA -0.317 4.023 4.340 0.000 0.000 0.212 46 L C 2.030 178.692 176.870 -0.347 0.000 1.073 46 L CA 2.054 56.739 54.840 -0.258 0.000 0.753 46 L CB -0.155 41.828 42.059 -0.126 0.000 0.890 46 L HN 0.690 nan 8.230 nan 0.000 0.432 47 D N -0.263 119.950 120.400 -0.311 0.000 2.108 47 D HA -0.332 4.308 4.640 0.000 0.000 0.190 47 D C 1.953 178.074 176.300 -0.300 0.000 0.995 47 D CA 1.683 55.498 54.000 -0.307 0.000 0.834 47 D CB -0.449 40.277 40.800 -0.124 0.000 0.967 47 D HN 0.104 nan 8.370 nan 0.000 0.446 48 K N 1.439 121.621 120.400 -0.364 0.000 2.034 48 K HA -0.184 4.136 4.320 0.000 0.000 0.214 48 K C 2.237 178.595 176.600 -0.403 0.000 1.051 48 K CA 2.277 58.304 56.287 -0.433 0.000 0.931 48 K CB -0.970 31.087 32.500 -0.738 0.000 0.715 48 K HN 0.264 nan 8.250 nan 0.000 0.446 49 A N 0.898 123.408 122.820 -0.517 0.000 1.848 49 A HA -0.290 4.030 4.320 0.000 0.000 0.217 49 A C 2.143 179.712 177.584 -0.025 0.000 1.220 49 A CA 2.528 54.405 52.037 -0.267 0.000 0.645 49 A CB -0.900 17.842 19.000 -0.430 0.000 0.842 49 A HN 0.454 nan 8.150 nan 0.000 0.451 50 R N -0.771 119.728 120.500 -0.001 0.000 2.133 50 R HA -0.189 4.151 4.340 0.000 0.000 0.245 50 R C 2.668 178.959 176.300 -0.015 0.000 1.137 50 R CA 1.800 57.917 56.100 0.029 0.000 0.947 50 R CB -0.818 29.408 30.300 -0.124 0.000 0.865 50 R HN 0.590 nan 8.270 nan 0.000 0.437 51 S N 0.683 116.337 115.700 -0.078 0.000 2.380 51 S HA -0.230 4.240 4.470 0.000 0.000 0.229 51 S C 1.874 176.466 174.600 -0.012 0.000 1.043 51 S CA 1.538 59.709 58.200 -0.049 0.000 1.038 51 S CB -0.076 63.078 63.200 -0.076 0.000 0.872 51 S HN 0.378 nan 8.310 nan 0.000 0.456 52 Q N -0.816 118.980 119.800 -0.007 0.000 2.435 52 Q HA 0.157 4.497 4.340 0.000 0.000 0.207 52 Q C 1.455 177.504 176.000 0.081 0.000 0.956 52 Q CA 0.669 56.496 55.803 0.039 0.000 0.917 52 Q CB 0.182 28.955 28.738 0.059 0.000 0.997 52 Q HN 0.765 nan 8.270 nan 0.000 0.497 53 G N -0.399 108.453 108.800 0.087 0.000 2.425 53 G HA2 -0.239 3.721 3.960 0.000 0.000 0.177 53 G HA3 -0.239 3.721 3.960 0.000 0.000 0.177 53 G C -0.299 174.666 174.900 0.107 0.000 0.999 53 G CA -0.470 44.693 45.100 0.106 0.000 0.723 53 G HN 0.289 nan 8.290 nan 0.000 0.491 54 Y N 2.036 122.326 120.300 -0.017 0.000 2.757 54 Y HA 0.490 5.040 4.550 0.000 0.000 0.344 54 Y C 0.469 176.344 175.900 -0.041 0.000 1.263 54 Y CA 0.649 58.729 58.100 -0.033 0.000 1.493 54 Y CB 0.493 38.925 38.460 -0.047 0.000 1.342 54 Y HN 0.168 nan 8.280 nan 0.000 0.627 55 K N 2.779 122.628 120.400 -0.918 0.000 2.542 55 K HA 0.617 4.937 4.320 0.000 0.000 0.259 55 K C -1.518 174.518 176.600 -0.941 0.000 0.932 55 K CA -0.695 55.180 56.287 -0.687 0.000 0.820 55 K CB 1.831 34.132 32.500 -0.332 0.000 1.345 55 K HN 0.640 nan 8.250 nan 0.000 0.432 56 A N 3.474 125.968 122.820 -0.543 0.000 3.056 56 A HA 0.211 4.531 4.320 0.000 0.000 0.274 56 A C -0.233 177.220 177.584 -0.217 0.000 1.661 56 A CA 0.282 52.121 52.037 -0.329 0.000 1.363 56 A CB -0.298 18.628 19.000 -0.123 0.000 1.139 56 A HN 0.588 nan 8.150 nan 0.000 0.598 57 K N -0.094 120.156 120.400 -0.249 0.000 2.208 57 K HA 0.455 4.775 4.320 0.000 0.000 0.241 57 K C -0.539 175.947 176.600 -0.191 0.000 1.087 57 K CA -0.721 55.450 56.287 -0.194 0.000 0.883 57 K CB 1.264 33.643 32.500 -0.202 0.000 1.360 57 K HN 0.602 nan 8.250 nan 0.000 0.496 58 Q N -0.260 119.394 119.800 -0.244 0.000 2.274 58 Q HA 0.334 4.674 4.340 0.000 0.000 0.256 58 Q C 0.164 175.936 176.000 -0.381 0.000 0.927 58 Q CA 0.382 55.987 55.803 -0.330 0.000 0.939 58 Q CB 1.405 29.825 28.738 -0.530 0.000 1.201 58 Q HN 0.915 nan 8.270 nan 0.000 0.426 59 G N 1.454 110.130 108.800 -0.208 0.000 2.179 59 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 59 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 59 G C -0.124 174.715 174.900 -0.101 0.000 0.990 59 G CA -0.372 44.659 45.100 -0.116 0.000 0.646 59 G HN 0.474 nan 8.290 nan 0.000 0.517 60 V N 1.934 121.783 119.914 -0.109 0.000 2.318 60 V HA 0.646 4.766 4.120 0.000 0.000 0.271 60 V C 0.168 176.257 176.094 -0.009 0.000 1.030 60 V CA -0.569 61.686 62.300 -0.075 0.000 0.844 60 V CB 1.030 32.769 31.823 -0.140 0.000 1.015 60 V HN 0.270 nan 8.190 nan 0.000 0.460 61 I N 5.219 125.758 120.570 -0.053 0.000 2.607 61 I HA 0.605 4.775 4.170 0.000 0.000 0.305 61 I C -0.072 175.979 176.117 -0.110 0.000 0.995 61 I CA -0.409 60.830 61.300 -0.101 0.000 1.148 61 I CB 2.130 39.971 38.000 -0.265 0.000 1.323 61 I HN 0.274 nan 8.210 nan 0.000 0.461 62 V N 3.253 123.094 119.914 -0.122 0.000 2.709 62 V HA 0.927 5.047 4.120 0.000 0.000 0.308 62 V C -0.556 175.435 176.094 -0.173 0.000 1.062 62 V CA -0.771 61.438 62.300 -0.151 0.000 0.901 62 V CB 1.560 33.299 31.823 -0.141 0.000 1.003 62 V HN 0.866 nan 8.190 nan 0.000 0.425 63 A N 3.806 126.511 122.820 -0.193 0.000 2.459 63 A HA 0.782 5.102 4.320 0.000 0.000 0.296 63 A C -0.695 176.806 177.584 -0.139 0.000 1.039 63 A CA -0.755 51.212 52.037 -0.117 0.000 0.698 63 A CB 1.553 20.523 19.000 -0.051 0.000 1.261 63 A HN 0.832 nan 8.150 nan 0.000 0.405 64 R N 2.289 122.704 120.500 -0.143 0.000 2.265 64 R HA 0.587 4.927 4.340 0.000 0.000 0.314 64 R C -1.180 175.068 176.300 -0.086 0.000 1.053 64 R CA -0.127 55.849 56.100 -0.205 0.000 0.931 64 R CB 0.764 30.830 30.300 -0.390 0.000 1.024 64 R HN 0.495 nan 8.270 nan 0.000 0.457 65 V N 2.756 122.650 119.914 -0.034 0.000 2.769 65 V HA 0.382 4.502 4.120 0.000 0.000 0.312 65 V C -0.354 175.776 176.094 0.059 0.000 1.058 65 V CA -0.573 61.739 62.300 0.019 0.000 0.952 65 V CB 1.901 33.722 31.823 -0.003 0.000 1.019 65 V HN 0.831 nan 8.190 nan 0.000 0.445 66 S N 3.026 118.715 115.700 -0.018 0.000 2.756 66 S HA 0.668 5.138 4.470 0.000 0.000 0.303 66 S C -1.091 173.379 174.600 -0.216 0.000 1.135 66 S CA -0.458 57.591 58.200 -0.251 0.000 1.066 66 S CB 1.085 64.166 63.200 -0.198 0.000 1.008 66 S HN 0.466 nan 8.310 nan 0.000 0.482 67 V N 6.491 126.267 119.914 -0.231 0.000 2.483 67 V HA 0.603 4.723 4.120 0.000 0.000 0.295 67 V C 0.556 176.541 176.094 -0.183 0.000 1.035 67 V CA -1.197 61.011 62.300 -0.153 0.000 0.896 67 V CB 1.522 33.288 31.823 -0.095 0.000 0.986 67 V HN 0.972 nan 8.190 nan 0.000 0.447 68 R N 3.637 124.059 120.500 -0.130 0.000 2.758 68 R HA 0.112 4.452 4.340 0.000 0.000 0.263 68 R C -0.326 175.913 176.300 -0.101 0.000 1.010 68 R CA 0.224 56.255 56.100 -0.115 0.000 1.114 68 R CB 0.289 30.547 30.300 -0.071 0.000 0.985 68 R HN 0.801 nan 8.270 nan 0.000 0.439 69 K N -0.097 120.248 120.400 -0.091 0.000 2.646 69 K HA 0.517 4.837 4.320 0.000 0.000 0.270 69 K C -0.047 176.532 176.600 -0.035 0.000 1.026 69 K CA 0.271 56.521 56.287 -0.062 0.000 1.043 69 K CB 0.409 32.874 32.500 -0.058 0.000 1.383 69 K HN 0.916 nan 8.250 nan 0.000 0.513 70 G N -0.352 108.437 108.800 -0.019 0.000 2.526 70 G HA2 -0.216 3.744 3.960 0.000 0.000 0.250 70 G HA3 -0.216 3.744 3.960 0.000 0.000 0.250 70 G C 0.090 174.988 174.900 -0.004 0.000 1.289 70 G CA -0.009 45.086 45.100 -0.009 0.000 0.947 70 G HN 0.723 nan 8.290 nan 0.000 0.517 71 S N -0.381 115.318 115.700 -0.002 0.000 2.967 71 S HA 0.817 5.288 4.470 0.000 0.000 0.167 71 S C 0.974 175.572 174.600 -0.002 0.000 0.696 71 S CA 1.380 59.581 58.200 0.000 0.000 0.874 71 S CB 0.096 63.298 63.200 0.004 0.000 0.718 71 S HN 2.550 nan 8.310 nan 0.000 0.634 72 A N 0.551 123.371 122.820 -0.000 0.000 2.350 72 A HA 0.839 5.159 4.320 0.000 0.000 0.324 72 A C -0.971 176.614 177.584 0.000 0.000 1.118 72 A CA -0.877 51.160 52.037 -0.000 0.000 0.783 72 A CB 1.023 20.024 19.000 0.002 0.000 1.236 72 A HN 0.465 nan 8.150 nan 0.000 0.457 73 R N 1.292 121.791 120.500 -0.001 0.000 2.790 73 R HA 0.313 4.653 4.340 0.000 0.000 0.274 73 R C -0.443 175.859 176.300 0.003 0.000 1.334 73 R CA -0.011 56.089 56.100 -0.000 0.000 1.543 73 R CB 0.476 30.774 30.300 -0.004 0.000 1.154 73 R HN 0.639 nan 8.270 nan 0.000 0.601 74 K N 1.583 121.988 120.400 0.008 0.000 2.206 74 K HA 0.396 4.716 4.320 0.000 0.000 0.264 74 K C -0.238 176.373 176.600 0.018 0.000 0.967 74 K CA -0.718 55.577 56.287 0.013 0.000 0.844 74 K CB 1.055 33.564 32.500 0.015 0.000 1.099 74 K HN 0.253 nan 8.250 nan 0.000 0.441 75 R N 1.869 122.381 120.500 0.020 0.000 2.822 75 R HA 0.118 4.458 4.340 0.000 0.000 0.277 75 R C 1.166 177.493 176.300 0.045 0.000 1.102 75 R CA -0.145 55.968 56.100 0.022 0.000 1.207 75 R CB 0.380 30.691 30.300 0.017 0.000 1.139 75 R HN 0.612 nan 8.270 nan 0.000 0.557 76 R N 0.279 120.806 120.500 0.046 0.000 1.583 76 R HA 0.039 4.379 4.340 0.000 0.000 0.125 76 R C -0.196 176.221 176.300 0.194 0.000 0.977 76 R CA 0.574 56.740 56.100 0.110 0.000 1.738 76 R CB 0.203 30.518 30.300 0.025 0.000 0.679 76 R HN 0.805 nan 8.270 nan 0.000 0.652 77 H N -0.895 118.174 119.070 -0.001 0.000 3.099 77 H HA 0.206 4.762 4.556 0.000 0.000 0.342 77 H C -0.548 174.779 175.328 -0.002 0.000 1.054 77 H CA -0.869 55.178 56.048 -0.001 0.000 1.328 77 H CB 1.202 30.963 29.762 -0.001 0.000 1.876 77 H HN 0.270 nan 8.280 nan 0.000 0.495 78 K N 2.332 122.742 120.400 0.016 0.000 1.965 78 K HA -0.012 4.308 4.320 0.000 0.000 0.220 78 K C 1.531 178.121 176.600 -0.015 0.000 1.046 78 K CA 1.491 57.764 56.287 -0.024 0.000 0.974 78 K CB -0.462 32.040 32.500 0.004 0.000 0.738 78 K HN 0.676 nan 8.250 nan 0.000 0.444 79 A N 0.556 123.402 122.820 0.043 0.000 2.668 79 A HA 0.299 4.619 4.320 0.000 0.000 0.223 79 A C 0.889 178.545 177.584 0.121 0.000 1.896 79 A CA 0.708 52.778 52.037 0.055 0.000 0.922 79 A CB -0.879 18.151 19.000 0.050 0.000 1.713 79 A HN 0.378 nan 8.150 nan 0.000 0.750 80 G N -0.349 108.521 108.800 0.117 0.000 2.922 80 G HA2 0.482 4.442 3.960 0.000 0.000 0.335 80 G HA3 0.482 4.442 3.960 0.000 0.000 0.335 80 G C -0.170 174.799 174.900 0.115 0.000 1.016 80 G CA -0.383 44.804 45.100 0.146 0.000 1.306 80 G HN 0.547 nan 8.290 nan 0.000 0.465 81 R N 2.324 122.919 120.500 0.158 0.000 2.247 81 R HA 0.298 4.638 4.340 0.000 0.000 0.329 81 R C 1.373 177.402 176.300 -0.452 0.000 1.014 81 R CA -0.788 55.201 56.100 -0.185 0.000 0.907 81 R CB 0.538 30.716 30.300 -0.203 0.000 1.146 81 R HN 0.736 nan 8.270 nan 0.000 0.499 82 R N 1.943 122.324 120.500 -0.199 0.000 3.011 82 R HA -0.091 4.250 4.340 0.000 0.000 0.283 82 R C 0.883 177.070 176.300 -0.188 0.000 0.990 82 R CA 0.583 56.592 56.100 -0.151 0.000 1.178 82 R CB -0.060 30.196 30.300 -0.074 0.000 1.136 82 R HN 0.679 nan 8.270 nan 0.000 0.500 83 S N 0.157 115.797 115.700 -0.100 0.000 2.377 83 S HA -0.222 4.248 4.470 0.000 0.000 0.224 83 S C 1.653 176.210 174.600 -0.072 0.000 1.042 83 S CA 1.331 59.488 58.200 -0.071 0.000 1.086 83 S CB -0.445 62.734 63.200 -0.034 0.000 0.995 83 S HN 0.626 nan 8.310 nan 0.000 0.428 84 K N 1.242 121.606 120.400 -0.059 0.000 2.520 84 K HA 0.036 4.356 4.320 0.000 0.000 0.197 84 K C 0.020 176.583 176.600 -0.062 0.000 1.043 84 K CA 0.461 56.719 56.287 -0.048 0.000 0.944 84 K CB -0.085 32.393 32.500 -0.036 0.000 0.770 84 K HN 0.347 nan 8.250 nan 0.000 0.480 85 R N 0.517 120.955 120.500 -0.104 0.000 2.681 85 R HA 0.196 4.536 4.340 0.000 0.000 0.277 85 R C -0.242 175.929 176.300 -0.215 0.000 1.563 85 R CA -0.055 55.969 56.100 -0.126 0.000 1.673 85 R CB 0.574 30.800 30.300 -0.124 0.000 1.258 85 R HN 0.109 nan 8.270 nan 0.000 0.650 86 Q N -0.407 119.315 119.800 -0.129 0.000 2.038 86 Q HA 0.177 4.517 4.340 0.000 0.000 0.240 86 Q C 0.359 176.372 176.000 0.020 0.000 0.831 86 Q CA -0.328 55.433 55.803 -0.071 0.000 1.068 86 Q CB 1.885 30.594 28.738 -0.048 0.000 1.241 86 Q HN 0.527 nan 8.270 nan 0.000 0.435 87 G N 0.621 109.423 108.800 0.004 0.000 2.178 87 G HA2 0.169 4.130 3.960 0.000 0.000 0.244 87 G HA3 0.169 4.130 3.960 0.000 0.000 0.244 87 G C 0.772 175.690 174.900 0.030 0.000 1.213 87 G CA 0.678 45.787 45.100 0.014 0.000 0.912 87 G HN 0.221 nan 8.290 nan 0.000 0.474 88 V N -0.933 118.996 119.914 0.025 0.000 3.930 88 V HA 0.272 4.392 4.120 0.000 0.000 0.172 88 V C 1.281 177.385 176.094 0.016 0.000 1.399 88 V CA 0.940 63.255 62.300 0.025 0.000 1.191 88 V CB 0.211 32.054 31.823 0.034 0.000 1.204 88 V HN 0.524 nan 8.190 nan 0.000 0.584 89 T N 0.068 114.630 114.554 0.014 0.000 3.144 89 T HA 0.372 4.722 4.350 0.000 0.000 0.290 89 T C 1.134 175.839 174.700 0.009 0.000 0.966 89 T CA -0.167 61.939 62.100 0.011 0.000 0.907 89 T CB 0.542 69.416 68.868 0.010 0.000 1.152 89 T HN 0.152 nan 8.240 nan 0.000 0.532 90 R N 1.216 121.722 120.500 0.009 0.000 2.476 90 R HA 0.418 4.758 4.340 0.000 0.000 0.276 90 R C 0.501 176.804 176.300 0.006 0.000 0.941 90 R CA 0.063 56.167 56.100 0.007 0.000 1.088 90 R CB 0.385 30.689 30.300 0.007 0.000 1.216 90 R HN 0.549 nan 8.270 nan 0.000 0.533 91 I N -2.039 118.534 120.570 0.006 0.000 3.067 91 I HA 0.634 4.804 4.170 0.000 0.000 0.312 91 I C -0.137 175.982 176.117 0.004 0.000 1.073 91 I CA -0.868 60.435 61.300 0.004 0.000 1.016 91 I CB 2.391 40.392 38.000 0.003 0.000 1.227 91 I HN -0.148 nan 8.210 nan 0.000 0.456 92 T N -0.199 114.357 114.554 0.003 0.000 2.888 92 T HA 0.590 4.940 4.350 0.000 0.000 0.288 92 T C -0.212 174.489 174.700 0.002 0.000 1.063 92 T CA -1.066 61.036 62.100 0.003 0.000 1.010 92 T CB 1.766 70.636 68.868 0.004 0.000 1.214 92 T HN 0.728 nan 8.240 nan 0.000 0.533 93 R N -0.088 120.412 120.500 0.000 0.000 2.543 93 R HA 0.441 4.781 4.340 0.000 0.000 0.268 93 R C 1.183 177.483 176.300 -0.000 0.000 1.067 93 R CA -0.833 55.267 56.100 -0.000 0.000 1.142 93 R CB 0.802 31.101 30.300 -0.002 0.000 1.110 93 R HN 0.653 nan 8.270 nan 0.000 0.549 94 R N 0.571 121.072 120.500 0.000 0.000 2.313 94 R HA 0.032 4.372 4.340 0.000 0.000 0.199 94 R C 0.319 176.618 176.300 -0.002 0.000 0.958 94 R CA 0.573 56.673 56.100 0.000 0.000 1.047 94 R CB 0.153 30.454 30.300 0.002 0.000 0.955 94 R HN 0.235 nan 8.270 nan 0.000 0.481 95 K N 2.268 122.665 120.400 -0.005 0.000 2.358 95 K HA 0.056 4.376 4.320 0.000 0.000 0.260 95 K C -0.881 175.708 176.600 -0.019 0.000 0.956 95 K CA -0.675 55.605 56.287 -0.012 0.000 0.834 95 K CB 1.139 33.633 32.500 -0.011 0.000 1.102 95 K HN 0.005 nan 8.250 nan 0.000 0.431 96 D N 4.257 124.643 120.400 -0.024 0.000 2.362 96 D HA -0.028 4.612 4.640 0.000 0.000 0.242 96 D C 1.471 177.735 176.300 -0.060 0.000 1.132 96 D CA -0.223 53.761 54.000 -0.027 0.000 0.907 96 D CB 0.952 41.743 40.800 -0.016 0.000 1.195 96 D HN 0.480 nan 8.370 nan 0.000 0.429 97 I N 0.236 120.772 120.570 -0.055 0.000 2.185 97 I HA -0.380 3.790 4.170 0.000 0.000 0.246 97 I C 2.691 178.653 176.117 -0.258 0.000 1.088 97 I CA 1.678 62.918 61.300 -0.099 0.000 1.347 97 I CB -0.447 37.538 38.000 -0.024 0.000 1.041 97 I HN 0.563 nan 8.210 nan 0.000 0.415 98 Q N 1.168 120.750 119.800 -0.364 0.000 2.135 98 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 98 Q C 2.317 178.113 176.000 -0.340 0.000 0.981 98 Q CA 1.628 57.053 55.803 -0.631 0.000 0.856 98 Q CB 0.014 28.525 28.738 -0.379 0.000 0.902 98 Q HN 0.437 nan 8.270 nan 0.000 0.425 99 R N -0.689 119.695 120.500 -0.195 0.000 2.075 99 R HA -0.082 4.258 4.340 0.000 0.000 0.232 99 R C 2.344 178.568 176.300 -0.128 0.000 1.126 99 R CA 1.331 57.349 56.100 -0.136 0.000 0.963 99 R CB -0.168 30.081 30.300 -0.084 0.000 0.858 99 R HN 0.147 nan 8.270 nan 0.000 0.435 100 V N 1.223 121.067 119.914 -0.117 0.000 2.287 100 V HA -0.299 3.821 4.120 0.000 0.000 0.248 100 V C 2.451 178.487 176.094 -0.098 0.000 1.053 100 V CA 2.048 64.299 62.300 -0.082 0.000 1.027 100 V CB -0.866 30.914 31.823 -0.072 0.000 0.646 100 V HN 0.421 nan 8.190 nan 0.000 0.447 101 A N -0.103 122.623 122.820 -0.158 0.000 1.842 101 A HA -0.307 4.013 4.320 0.000 0.000 0.217 101 A C 2.135 179.646 177.584 -0.122 0.000 1.206 101 A CA 2.199 54.149 52.037 -0.146 0.000 0.630 101 A CB -0.824 18.034 19.000 -0.237 0.000 0.839 101 A HN 0.613 nan 8.150 nan 0.000 0.447 102 E N -0.453 119.650 120.200 -0.162 0.000 2.164 102 E HA -0.295 4.055 4.350 0.000 0.000 0.206 102 E C 2.028 178.531 176.600 -0.163 0.000 1.032 102 E CA 1.798 58.106 56.400 -0.153 0.000 0.832 102 E CB -0.290 29.310 29.700 -0.166 0.000 0.742 102 E HN 0.769 nan 8.360 nan 0.000 0.460 103 E N 0.335 120.437 120.200 -0.162 0.000 2.015 103 E HA -0.155 4.195 4.350 0.000 0.000 0.191 103 E C 2.215 178.820 176.600 0.008 0.000 0.991 103 E CA 0.715 57.018 56.400 -0.162 0.000 0.802 103 E CB -0.077 29.606 29.700 -0.028 0.000 0.759 103 E HN 0.174 nan 8.360 nan 0.000 0.447 104 R N 0.537 121.053 120.500 0.027 0.000 2.119 104 R HA -0.205 4.135 4.340 0.000 0.000 0.246 104 R C 2.373 178.721 176.300 0.079 0.000 1.146 104 R CA 1.260 57.393 56.100 0.056 0.000 0.962 104 R CB -0.446 29.865 30.300 0.019 0.000 0.863 104 R HN 0.135 nan 8.270 nan 0.000 0.442 105 A N 0.433 123.292 122.820 0.065 0.000 1.845 105 A HA -0.214 4.106 4.320 0.000 0.000 0.215 105 A C 2.210 179.944 177.584 0.251 0.000 1.195 105 A CA 1.946 54.076 52.037 0.156 0.000 0.616 105 A CB -0.867 18.166 19.000 0.054 0.000 0.832 105 A HN 0.326 nan 8.150 nan 0.000 0.443 106 S N -1.140 114.622 115.700 0.103 0.000 2.419 106 S HA -0.165 4.305 4.470 0.000 0.000 0.235 106 S C 2.133 176.886 174.600 0.254 0.000 1.019 106 S CA 1.447 59.724 58.200 0.128 0.000 0.982 106 S CB -0.374 62.766 63.200 -0.100 0.000 0.789 106 S HN 0.562 nan 8.310 nan 0.000 0.490 107 R N -0.256 120.400 120.500 0.261 0.000 2.062 107 R HA -0.007 4.333 4.340 0.000 0.000 0.229 107 R C 2.345 178.694 176.300 0.081 0.000 1.128 107 R CA 1.715 57.948 56.100 0.221 0.000 0.960 107 R CB -0.749 29.664 30.300 0.188 0.000 0.855 107 R HN 0.363 nan 8.270 nan 0.000 0.432 108 T N 0.292 114.861 114.554 0.026 0.000 2.849 108 T HA -0.121 4.229 4.350 0.000 0.000 0.270 108 T C 0.193 174.606 174.700 -0.478 0.000 1.066 108 T CA 1.152 63.108 62.100 -0.239 0.000 1.130 108 T CB -0.083 68.592 68.868 -0.321 0.000 0.864 108 T HN 0.036 nan 8.240 nan 0.000 0.481 109 F N 1.453 121.420 119.950 0.028 0.000 2.371 109 F HA 0.320 4.847 4.527 0.000 0.000 0.343 109 F C -1.793 174.029 175.800 0.037 0.000 1.150 109 F CA -2.773 55.240 58.000 0.022 0.000 1.220 109 F CB 1.183 40.188 39.000 0.009 0.000 1.475 109 F HN -0.071 nan 8.300 nan 0.000 0.521 110 P HA -0.166 nan 4.420 nan 0.000 0.231 110 P C 0.313 177.674 177.300 0.102 0.000 1.154 110 P CA 1.276 64.438 63.100 0.104 0.000 0.762 110 P CB 0.193 31.919 31.700 0.043 0.000 0.790 111 N N -1.536 117.236 118.700 0.121 0.000 2.211 111 N HA 0.052 4.792 4.740 0.000 0.000 0.216 111 N C 0.466 176.023 175.510 0.077 0.000 1.240 111 N CA -0.033 53.068 53.050 0.086 0.000 0.895 111 N CB -0.067 38.464 38.487 0.072 0.000 1.102 111 N HN 0.135 nan 8.380 nan 0.000 0.498 112 L N 1.436 122.723 121.223 0.107 0.000 2.399 112 L HA 0.434 4.774 4.340 0.000 0.000 0.266 112 L C 0.364 177.244 176.870 0.017 0.000 1.114 112 L CA -0.636 54.228 54.840 0.040 0.000 0.804 112 L CB 0.941 43.004 42.059 0.006 0.000 1.146 112 L HN -0.120 nan 8.230 nan 0.000 0.451 113 R N 0.795 121.269 120.500 -0.042 0.000 2.637 113 R HA 0.522 4.862 4.340 0.000 0.000 0.291 113 R C -1.078 175.170 176.300 -0.086 0.000 0.963 113 R CA -0.956 55.110 56.100 -0.057 0.000 0.901 113 R CB 2.191 32.444 30.300 -0.078 0.000 1.160 113 R HN 0.279 nan 8.270 nan 0.000 0.457 114 V N 4.069 123.933 119.914 -0.084 0.000 2.637 114 V HA -0.027 4.093 4.120 0.000 0.000 0.296 114 V C 1.001 177.076 176.094 -0.032 0.000 1.046 114 V CA 0.159 62.410 62.300 -0.081 0.000 1.066 114 V CB 1.175 32.933 31.823 -0.108 0.000 0.968 114 V HN 0.667 nan 8.190 nan 0.000 0.483 115 L N 3.361 124.576 121.223 -0.014 0.000 2.433 115 L HA 0.449 4.789 4.340 0.000 0.000 0.200 115 L C 0.544 177.463 176.870 0.082 0.000 1.059 115 L CA 1.284 56.159 54.840 0.058 0.000 0.835 115 L CB 0.501 42.585 42.059 0.041 0.000 1.076 115 L HN 0.806 nan 8.230 nan 0.000 0.481 116 N N -1.248 117.476 118.700 0.040 0.000 3.465 116 N HA 0.218 4.958 4.740 0.000 0.000 0.244 116 N C -1.452 174.066 175.510 0.015 0.000 1.454 116 N CA 0.313 53.389 53.050 0.043 0.000 0.865 116 N CB 1.529 40.066 38.487 0.083 0.000 1.439 116 N HN 0.124 nan 8.380 nan 0.000 0.480 117 S N -0.651 115.068 115.700 0.032 0.000 2.596 117 S HA 0.837 5.307 4.470 0.000 0.000 0.270 117 S C -1.678 172.980 174.600 0.097 0.000 1.155 117 S CA -0.773 57.410 58.200 -0.028 0.000 0.827 117 S CB 1.966 65.114 63.200 -0.086 0.000 1.130 117 S HN 0.600 nan 8.310 nan 0.000 0.467 118 Y N -1.515 118.796 120.300 0.018 0.000 2.597 118 Y HA 0.836 5.386 4.550 0.000 0.000 0.340 118 Y C -0.185 175.713 175.900 -0.003 0.000 1.097 118 Y CA -1.108 56.995 58.100 0.004 0.000 1.037 118 Y CB 0.967 39.364 38.460 -0.105 0.000 1.305 118 Y HN 0.783 nan 8.280 nan 0.000 0.463 119 S N 0.278 116.049 115.700 0.118 0.000 2.580 119 S HA 0.509 4.979 4.470 0.000 0.000 0.274 119 S C 0.023 174.597 174.600 -0.043 0.000 1.329 119 S CA 0.078 58.192 58.200 -0.145 0.000 1.036 119 S CB 0.607 63.782 63.200 -0.041 0.000 0.919 119 S HN 1.267 nan 8.310 nan 0.000 0.515 120 V N 0.795 120.701 119.914 -0.014 0.000 3.070 120 V HA 0.723 4.843 4.120 0.000 0.000 0.355 120 V C 0.562 177.038 176.094 0.636 0.000 1.400 120 V CA 0.069 62.477 62.300 0.181 0.000 1.170 120 V CB -0.701 31.177 31.823 0.092 0.000 1.169 120 V HN 1.344 nan 8.190 nan 0.000 0.554 121 G N 0.941 110.059 108.800 0.529 0.000 2.408 121 G HA2 0.386 4.346 3.960 0.000 0.000 0.682 121 G HA3 0.386 4.346 3.960 0.000 0.000 0.682 121 G C -1.006 174.205 174.900 0.519 0.000 1.303 121 G CA -0.050 45.376 45.100 0.542 0.000 0.966 121 G HN 1.601 nan 8.290 nan 0.000 0.560 122 Q N -0.886 119.214 119.800 0.500 0.000 2.613 122 Q HA 0.486 4.826 4.340 0.000 0.000 0.231 122 Q C -0.817 175.370 176.000 0.312 0.000 0.879 122 Q CA -0.214 55.818 55.803 0.383 0.000 1.083 122 Q CB 0.800 29.641 28.738 0.171 0.000 1.588 122 Q HN 0.959 nan 8.270 nan 0.000 0.500 123 D N 1.852 122.459 120.400 0.345 0.000 2.425 123 D HA 0.302 4.942 4.640 0.000 0.000 0.274 123 D C 1.264 177.630 176.300 0.110 0.000 1.242 123 D CA 0.012 54.154 54.000 0.236 0.000 1.060 123 D CB 0.038 41.003 40.800 0.274 0.000 1.112 123 D HN 0.590 nan 8.370 nan 0.000 0.561 124 G N -1.614 107.238 108.800 0.087 0.000 2.586 124 G HA2 -0.176 3.784 3.960 0.000 0.000 0.215 124 G HA3 -0.176 3.784 3.960 0.000 0.000 0.215 124 G C 0.681 175.592 174.900 0.018 0.000 1.128 124 G CA 0.542 45.672 45.100 0.051 0.000 0.774 124 G HN 0.630 nan 8.290 nan 0.000 0.543 125 R N -0.714 119.781 120.500 -0.009 0.000 2.522 125 R HA 0.287 4.627 4.340 0.000 0.000 0.373 125 R C -0.620 175.607 176.300 -0.122 0.000 1.062 125 R CA -0.479 55.593 56.100 -0.046 0.000 1.167 125 R CB -0.574 29.711 30.300 -0.025 0.000 1.378 125 R HN 0.443 nan 8.270 nan 0.000 0.662 126 Q N 0.481 120.166 119.800 -0.192 0.000 2.852 126 Q HA 0.317 4.657 4.340 0.000 0.000 0.250 126 Q C -2.021 173.712 176.000 -0.445 0.000 0.988 126 Q CA -1.170 54.414 55.803 -0.365 0.000 0.905 126 Q CB 1.035 29.436 28.738 -0.561 0.000 1.896 126 Q HN 0.148 nan 8.270 nan 0.000 0.464 127 K N 1.133 121.299 120.400 -0.390 0.000 2.316 127 K HA 0.568 4.888 4.320 0.000 0.000 0.251 127 K C -1.217 175.227 176.600 -0.261 0.000 0.934 127 K CA -0.666 55.497 56.287 -0.207 0.000 0.802 127 K CB 1.871 34.386 32.500 0.025 0.000 1.171 127 K HN 0.434 nan 8.250 nan 0.000 0.426 128 W N 1.692 122.951 121.300 -0.069 0.000 2.573 128 W HA 0.298 4.958 4.660 -0.000 0.000 0.326 128 W C -0.220 176.077 176.519 -0.370 0.000 1.049 128 W CA -0.417 56.825 57.345 -0.170 0.000 1.220 128 W CB 1.676 30.971 29.460 -0.274 0.000 1.373 128 W HN 0.636 nan 8.180 nan 0.000 0.507 129 H N 0.266 119.327 119.070 -0.015 0.000 2.806 129 H HA 0.243 4.799 4.556 0.000 0.000 0.367 129 H C -0.442 174.686 175.328 -0.334 0.000 1.136 129 H CA -0.658 55.287 56.048 -0.171 0.000 1.178 129 H CB 2.147 31.823 29.762 -0.144 0.000 1.718 129 H HN 0.189 nan 8.280 nan 0.000 0.540 130 E N 1.969 121.840 120.200 -0.549 0.000 2.191 130 E HA 0.438 4.788 4.350 0.000 0.000 0.278 130 E C -0.694 175.541 176.600 -0.608 0.000 0.972 130 E CA -0.844 55.154 56.400 -0.670 0.000 0.804 130 E CB 2.664 31.748 29.700 -1.026 0.000 1.110 130 E HN 0.144 nan 8.360 nan 0.000 0.394 131 V N 4.060 123.768 119.914 -0.343 0.000 2.495 131 V HA 0.356 4.476 4.120 0.000 0.000 0.298 131 V C 0.029 176.010 176.094 -0.188 0.000 1.031 131 V CA -0.746 61.416 62.300 -0.230 0.000 0.871 131 V CB 1.487 33.211 31.823 -0.165 0.000 0.988 131 V HN 0.585 nan 8.190 nan 0.000 0.432 132 I N 5.798 126.304 120.570 -0.107 0.000 2.312 132 I HA 0.367 4.537 4.170 0.000 0.000 0.291 132 I C -0.630 175.438 176.117 -0.081 0.000 1.031 132 I CA -0.064 61.206 61.300 -0.050 0.000 1.293 132 I CB 0.977 39.014 38.000 0.063 0.000 1.403 132 I HN 0.384 nan 8.210 nan 0.000 0.484 133 L N 7.468 128.607 121.223 -0.139 0.000 2.313 133 L HA 0.616 4.956 4.340 0.000 0.000 0.268 133 L C -0.426 176.364 176.870 -0.133 0.000 1.010 133 L CA -0.609 54.133 54.840 -0.163 0.000 0.814 133 L CB 1.574 43.466 42.059 -0.279 0.000 1.304 133 L HN 0.307 nan 8.230 nan 0.000 0.441 134 I N 0.309 120.802 120.570 -0.128 0.000 2.619 134 I HA 0.239 4.409 4.170 0.000 0.000 0.292 134 I C -0.920 175.139 176.117 -0.097 0.000 1.100 134 I CA -0.518 60.707 61.300 -0.125 0.000 1.043 134 I CB 1.871 39.766 38.000 -0.174 0.000 1.239 134 I HN 0.546 nan 8.210 nan 0.000 0.420 135 D N 8.230 128.592 120.400 -0.064 0.000 2.352 135 D HA 0.213 4.853 4.640 0.000 0.000 0.245 135 D C -1.628 174.654 176.300 -0.030 0.000 1.224 135 D CA -1.591 52.400 54.000 -0.016 0.000 0.879 135 D CB 1.728 42.556 40.800 0.046 0.000 1.057 135 D HN 0.248 nan 8.370 nan 0.000 0.491 136 P HA 0.003 nan 4.420 nan 0.000 0.242 136 P C 0.310 177.595 177.300 -0.025 0.000 1.197 136 P CA 0.300 63.363 63.100 -0.062 0.000 0.765 136 P CB 0.585 32.243 31.700 -0.069 0.000 0.936 137 N N -1.558 117.143 118.700 0.002 0.000 2.250 137 N HA -0.013 4.727 4.740 0.000 0.000 0.190 137 N C 0.447 175.965 175.510 0.013 0.000 1.116 137 N CA -0.003 53.047 53.050 0.001 0.000 0.881 137 N CB -0.101 38.381 38.487 -0.008 0.000 1.006 137 N HN 0.251 nan 8.380 nan 0.000 0.491 138 H N 3.949 122.998 119.070 -0.035 0.000 2.767 138 H HA 0.109 4.665 4.556 0.000 0.000 0.316 138 H C -1.397 173.910 175.328 -0.036 0.000 1.059 138 H CA -1.374 54.655 56.048 -0.031 0.000 1.461 138 H CB 1.636 31.378 29.762 -0.034 0.000 1.475 138 H HN 0.011 nan 8.280 nan 0.000 0.531 139 P HA -0.157 nan 4.420 nan 0.000 0.219 139 P C 1.153 178.544 177.300 0.151 0.000 1.146 139 P CA 1.442 64.618 63.100 0.126 0.000 0.808 139 P CB 0.108 31.850 31.700 0.070 0.000 0.779 140 A N -0.077 122.925 122.820 0.304 0.000 1.997 140 A HA -0.180 4.140 4.320 0.000 0.000 0.221 140 A C 2.262 179.809 177.584 -0.062 0.000 1.172 140 A CA 1.713 53.748 52.037 -0.004 0.000 0.645 140 A CB -1.379 17.360 19.000 -0.435 0.000 0.813 140 A HN 0.251 nan 8.150 nan 0.000 0.454 141 I N -2.071 118.480 120.570 -0.032 0.000 3.790 141 I HA -0.091 4.079 4.170 0.000 0.000 0.305 141 I C 2.348 178.439 176.117 -0.044 0.000 1.253 141 I CA 0.268 61.529 61.300 -0.066 0.000 1.355 141 I CB -0.197 37.749 38.000 -0.091 0.000 1.137 141 I HN 0.319 nan 8.210 nan 0.000 0.435 142 Q N 0.926 120.721 119.800 -0.008 0.000 2.234 142 Q HA -0.164 4.176 4.340 0.000 0.000 0.206 142 Q C 1.632 177.629 176.000 -0.006 0.000 0.980 142 Q CA 1.248 57.045 55.803 -0.010 0.000 0.869 142 Q CB -0.129 28.613 28.738 0.006 0.000 0.912 142 Q HN 0.577 nan 8.270 nan 0.000 0.436 143 N N 0.591 119.290 118.700 -0.001 0.000 2.336 143 N HA -0.081 4.659 4.740 0.000 0.000 0.177 143 N C 0.362 175.869 175.510 -0.004 0.000 1.018 143 N CA 0.182 53.233 53.050 0.001 0.000 0.878 143 N CB 0.068 38.558 38.487 0.005 0.000 0.997 143 N HN 0.207 nan 8.380 nan 0.000 0.433 144 D N 2.302 122.691 120.400 -0.019 0.000 2.662 144 D HA -0.115 4.525 4.640 0.000 0.000 0.233 144 D C 0.306 176.610 176.300 0.006 0.000 1.129 144 D CA 0.524 54.513 54.000 -0.019 0.000 0.851 144 D CB 0.516 41.289 40.800 -0.046 0.000 1.152 144 D HN 0.136 nan 8.370 nan 0.000 0.507 145 D N 2.743 123.155 120.400 0.020 0.000 2.310 145 D HA -0.114 4.526 4.640 0.000 0.000 0.212 145 D C 0.603 176.950 176.300 0.079 0.000 0.965 145 D CA 0.731 54.757 54.000 0.044 0.000 0.879 145 D CB 0.424 41.244 40.800 0.033 0.000 0.921 145 D HN 0.531 nan 8.370 nan 0.000 0.510 146 D N -0.455 119.990 120.400 0.074 0.000 2.389 146 D HA 0.103 4.743 4.640 0.000 0.000 0.206 146 D C 1.837 178.259 176.300 0.203 0.000 1.055 146 D CA 0.143 54.219 54.000 0.127 0.000 0.856 146 D CB 0.990 41.837 40.800 0.078 0.000 0.957 146 D HN 0.263 nan 8.370 nan 0.000 0.509 147 L N 0.227 121.490 121.223 0.067 0.000 2.948 147 L HA 0.054 4.394 4.340 0.000 0.000 0.259 147 L C 1.959 178.647 176.870 -0.305 0.000 1.136 147 L CA 0.151 54.911 54.840 -0.133 0.000 0.959 147 L CB 0.202 42.162 42.059 -0.164 0.000 1.370 147 L HN -0.139 nan 8.230 nan 0.000 0.552 148 S N 0.850 116.495 115.700 -0.091 0.000 2.528 148 S HA -0.181 4.289 4.470 0.000 0.000 0.244 148 S C 1.694 176.266 174.600 -0.047 0.000 0.982 148 S CA 0.729 58.882 58.200 -0.078 0.000 0.953 148 S CB -0.667 62.534 63.200 0.002 0.000 0.754 148 S HN 0.700 nan 8.310 nan 0.000 0.529 149 W N 0.811 122.110 121.300 -0.002 0.000 2.467 149 W HA 0.193 4.853 4.660 0.000 0.000 0.275 149 W C 1.454 177.973 176.519 0.001 0.000 1.239 149 W CA -0.060 57.285 57.345 -0.000 0.000 1.266 149 W CB -0.741 28.718 29.460 -0.002 0.000 1.112 149 W HN 0.339 nan 8.180 nan 0.000 0.576 150 I N 1.482 121.500 120.570 -0.920 0.000 3.528 150 I HA -0.122 4.048 4.170 0.000 0.000 0.298 150 I C 0.898 176.817 176.117 -0.329 0.000 1.281 150 I CA 0.440 61.192 61.300 -0.914 0.000 1.269 150 I CB -0.181 37.019 38.000 -1.334 0.000 1.013 150 I HN -0.026 nan 8.210 nan 0.000 0.512 151 C N 0.768 119.970 119.300 -0.164 0.000 2.865 151 C HA 0.385 4.845 4.460 0.000 0.000 0.280 151 C C 1.577 176.560 174.990 -0.011 0.000 1.255 151 C CA -0.416 58.555 59.018 -0.078 0.000 1.705 151 C CB -1.091 26.613 27.740 -0.060 0.000 2.080 151 C HN 0.553 nan 8.230 nan 0.000 0.591 152 A N 1.891 124.732 122.820 0.034 0.000 2.567 152 A HA 0.068 4.388 4.320 0.000 0.000 0.240 152 A C 1.058 178.669 177.584 0.046 0.000 1.053 152 A CA 0.446 52.516 52.037 0.055 0.000 0.755 152 A CB 0.162 19.218 19.000 0.093 0.000 0.978 152 A HN 0.546 nan 8.150 nan 0.000 0.507 153 D N 1.966 122.388 120.400 0.036 0.000 2.220 153 D HA -0.219 4.421 4.640 0.000 0.000 0.198 153 D C 0.950 177.277 176.300 0.044 0.000 1.001 153 D CA 2.122 56.142 54.000 0.033 0.000 0.875 153 D CB -0.220 40.597 40.800 0.028 0.000 0.921 153 D HN 0.897 nan 8.370 nan 0.000 0.454 154 D N -0.475 119.957 120.400 0.053 0.000 2.323 154 D HA -0.058 4.582 4.640 0.000 0.000 0.239 154 D C 1.194 177.543 176.300 0.081 0.000 1.129 154 D CA 0.253 54.290 54.000 0.061 0.000 0.865 154 D CB 0.054 40.889 40.800 0.058 0.000 0.913 154 D HN -0.023 nan 8.370 nan 0.000 0.517 155 Q N -0.064 119.785 119.800 0.082 0.000 2.217 155 Q HA 0.327 4.667 4.340 0.000 0.000 0.217 155 Q C 0.206 176.247 176.000 0.068 0.000 0.844 155 Q CA -0.147 55.714 55.803 0.097 0.000 0.957 155 Q CB 0.967 29.764 28.738 0.098 0.000 1.127 155 Q HN 0.414 nan 8.270 nan 0.000 0.503 156 A N 1.776 124.634 122.820 0.064 0.000 2.520 156 A HA 0.067 4.387 4.320 0.000 0.000 0.245 156 A C 0.272 177.922 177.584 0.109 0.000 1.072 156 A CA 0.156 52.236 52.037 0.071 0.000 0.761 156 A CB 0.027 19.064 19.000 0.061 0.000 1.004 156 A HN 0.389 nan 8.150 nan 0.000 0.499 157 D N 0.687 121.177 120.400 0.149 0.000 2.860 157 D HA -0.246 4.394 4.640 0.000 0.000 0.229 157 D C 1.436 177.836 176.300 0.168 0.000 1.169 157 D CA 1.321 55.489 54.000 0.280 0.000 0.737 157 D CB -0.655 40.396 40.800 0.418 0.000 1.080 157 D HN 0.939 nan 8.370 nan 0.000 0.424 158 R N -0.341 120.206 120.500 0.078 0.000 2.154 158 R HA -0.167 4.173 4.340 0.000 0.000 0.248 158 R C 2.011 178.305 176.300 -0.009 0.000 1.155 158 R CA 1.606 57.739 56.100 0.055 0.000 0.979 158 R CB -0.698 29.648 30.300 0.076 0.000 0.869 158 R HN 0.314 nan 8.270 nan 0.000 0.452 159 V N 0.961 120.793 119.914 -0.138 0.000 2.453 159 V HA -0.137 3.983 4.120 0.000 0.000 0.247 159 V C 1.648 177.589 176.094 -0.254 0.000 1.048 159 V CA 1.357 63.501 62.300 -0.259 0.000 1.049 159 V CB -0.428 31.122 31.823 -0.455 0.000 0.672 159 V HN 0.331 nan 8.190 nan 0.000 0.457 160 F N 0.444 120.402 119.950 0.013 0.000 2.641 160 F HA 0.066 4.593 4.527 0.000 0.000 0.298 160 F C 2.165 177.970 175.800 0.008 0.000 1.146 160 F CA 0.771 58.775 58.000 0.007 0.000 1.464 160 F CB -0.108 38.897 39.000 0.007 0.000 1.101 160 F HN 0.093 nan 8.300 nan 0.000 0.585 161 R N -0.159 120.421 120.500 0.133 0.000 2.546 161 R HA 0.260 4.600 4.340 0.000 0.000 0.320 161 R C 1.081 177.409 176.300 0.047 0.000 1.021 161 R CA 0.339 56.493 56.100 0.091 0.000 1.088 161 R CB 0.504 30.857 30.300 0.087 0.000 1.278 161 R HN 0.181 nan 8.270 nan 0.000 0.557 162 G N 1.605 110.420 108.800 0.024 0.000 2.273 162 G HA2 -0.254 3.706 3.960 0.000 0.000 0.280 162 G HA3 -0.254 3.706 3.960 0.000 0.000 0.280 162 G C 0.478 175.380 174.900 0.004 0.000 1.047 162 G CA 0.001 45.103 45.100 0.003 0.000 0.869 162 G HN 0.339 nan 8.290 nan 0.000 0.502 163 L N -0.163 121.065 121.223 0.008 0.000 2.592 163 L HA 0.117 4.457 4.340 0.000 0.000 0.227 163 L C 1.749 178.631 176.870 0.020 0.000 1.127 163 L CA 0.315 55.167 54.840 0.021 0.000 0.884 163 L CB -0.229 41.859 42.059 0.048 0.000 1.065 163 L HN 0.278 nan 8.230 nan 0.000 0.457 164 T N -0.168 114.386 114.554 0.000 0.000 2.795 164 T HA 0.094 4.444 4.350 0.000 0.000 0.314 164 T C 1.414 176.116 174.700 0.003 0.000 1.069 164 T CA 0.526 62.627 62.100 0.002 0.000 1.071 164 T CB 1.614 70.462 68.868 -0.032 0.000 0.988 164 T HN 0.367 nan 8.240 nan 0.000 0.543 165 G N 0.461 109.267 108.800 0.010 0.000 2.404 165 G HA2 -0.054 3.906 3.960 0.000 0.000 0.215 165 G HA3 -0.054 3.906 3.960 0.000 0.000 0.215 165 G C 1.728 176.627 174.900 -0.001 0.000 1.174 165 G CA 0.701 45.803 45.100 0.004 0.000 0.780 165 G HN 0.786 nan 8.290 nan 0.000 0.537 166 A N 0.764 123.582 122.820 -0.003 0.000 2.015 166 A HA 0.221 4.541 4.320 0.000 0.000 0.219 166 A C 2.602 180.175 177.584 -0.018 0.000 1.163 166 A CA 1.869 53.901 52.037 -0.009 0.000 0.646 166 A CB -0.794 18.194 19.000 -0.020 0.000 0.806 166 A HN 0.477 nan 8.150 nan 0.000 0.448 167 G N -0.230 108.557 108.800 -0.022 0.000 2.433 167 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 167 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 167 G C 1.771 176.664 174.900 -0.011 0.000 1.186 167 G CA 0.909 45.996 45.100 -0.022 0.000 0.779 167 G HN 0.547 nan 8.290 nan 0.000 0.543 168 R N -0.125 120.370 120.500 -0.008 0.000 2.092 168 R HA 0.091 4.431 4.340 0.000 0.000 0.231 168 R C 2.733 179.029 176.300 -0.005 0.000 1.119 168 R CA 0.785 56.881 56.100 -0.007 0.000 0.970 168 R CB -0.191 30.103 30.300 -0.010 0.000 0.864 168 R HN 0.232 nan 8.270 nan 0.000 0.440 169 R N -0.067 120.431 120.500 -0.004 0.000 2.237 169 R HA -0.080 4.260 4.340 0.000 0.000 0.219 169 R C 1.583 177.883 176.300 -0.000 0.000 1.080 169 R CA 1.171 57.271 56.100 -0.001 0.000 0.995 169 R CB -0.175 30.127 30.300 0.004 0.000 0.875 169 R HN 0.173 nan 8.270 nan 0.000 0.462 170 N N 0.750 119.448 118.700 -0.003 0.000 2.409 170 N HA -0.018 4.722 4.740 0.000 0.000 0.174 170 N C 0.895 176.404 175.510 -0.002 0.000 1.037 170 N CA 0.510 53.559 53.050 -0.003 0.000 0.898 170 N CB 0.344 38.826 38.487 -0.009 0.000 1.010 170 N HN -0.013 nan 8.380 nan 0.000 0.445 171 R N -0.013 120.486 120.500 -0.002 0.000 2.328 171 R HA 0.171 4.511 4.340 0.000 0.000 0.206 171 R C 0.434 176.734 176.300 0.000 0.000 0.990 171 R CA 0.546 56.646 56.100 -0.000 0.000 1.085 171 R CB -0.373 29.927 30.300 0.001 0.000 0.998 171 R HN 0.255 nan 8.270 nan 0.000 0.484 172 G N 1.397 110.197 108.800 0.000 0.000 2.272 172 G HA2 -0.249 3.711 3.960 0.000 0.000 0.280 172 G HA3 -0.249 3.711 3.960 0.000 0.000 0.280 172 G C 0.353 175.252 174.900 -0.001 0.000 1.067 172 G CA -0.083 45.017 45.100 0.000 0.000 0.902 172 G HN 0.383 nan 8.290 nan 0.000 0.500 173 L N -0.246 120.975 121.223 -0.003 0.000 2.766 173 L HA 0.145 4.485 4.340 0.000 0.000 0.242 173 L C 2.416 179.283 176.870 -0.006 0.000 1.136 173 L CA 0.566 55.403 54.840 -0.005 0.000 0.933 173 L CB 0.119 42.174 42.059 -0.007 0.000 1.241 173 L HN 0.280 nan 8.230 nan 0.000 0.522 174 S N 0.585 116.283 115.700 -0.004 0.000 2.351 174 S HA -0.082 4.388 4.470 0.000 0.000 0.220 174 S C 1.317 175.914 174.600 -0.005 0.000 1.035 174 S CA 1.126 59.324 58.200 -0.004 0.000 1.031 174 S CB -0.403 62.797 63.200 -0.000 0.000 0.928 174 S HN 0.512 nan 8.310 nan 0.000 0.433 175 G N 0.782 109.580 108.800 -0.003 0.000 2.406 175 G HA2 0.270 4.230 3.960 0.000 0.000 0.251 175 G HA3 0.270 4.230 3.960 0.000 0.000 0.251 175 G C 0.296 175.193 174.900 -0.005 0.000 1.271 175 G CA -0.458 44.640 45.100 -0.003 0.000 0.859 175 G HN 0.329 nan 8.290 nan 0.000 0.540 176 K N 1.769 122.166 120.400 -0.006 0.000 2.356 176 K HA 0.117 4.437 4.320 0.000 0.000 0.195 176 K C 1.659 178.256 176.600 -0.005 0.000 1.037 176 K CA 0.496 56.779 56.287 -0.007 0.000 1.014 176 K CB 0.841 33.336 32.500 -0.008 0.000 0.815 176 K HN 0.523 nan 8.250 nan 0.000 0.507 177 G N 1.337 110.135 108.800 -0.004 0.000 3.410 177 G HA2 0.077 4.037 3.960 0.000 0.000 0.189 177 G HA3 0.077 4.037 3.960 0.000 0.000 0.189 177 G C -0.799 174.099 174.900 -0.002 0.000 1.404 177 G CA -0.442 44.656 45.100 -0.003 0.000 0.898 177 G HN -0.038 nan 8.290 nan 0.000 0.650 178 K N 0.600 120.999 120.400 -0.001 0.000 2.561 178 K HA 0.260 4.580 4.320 0.000 0.000 0.280 178 K C 1.077 177.676 176.600 -0.000 0.000 0.975 178 K CA 1.152 57.439 56.287 -0.001 0.000 1.024 178 K CB -0.072 32.428 32.500 -0.000 0.000 0.883 178 K HN 1.233 nan 8.250 nan 0.000 0.496 179 G N 1.943 110.743 108.800 -0.000 0.000 2.148 179 G HA2 -0.272 3.688 3.960 0.000 0.000 0.254 179 G HA3 -0.272 3.688 3.960 0.000 0.000 0.254 179 G C 0.166 175.066 174.900 0.000 0.000 0.981 179 G CA 0.672 45.772 45.100 0.000 0.000 0.670 179 G HN 0.808 nan 8.290 nan 0.000 0.528 180 S N -1.412 114.288 115.700 -0.001 0.000 2.941 180 S HA 0.459 4.929 4.470 0.000 0.000 0.251 180 S C 0.929 175.529 174.600 -0.001 0.000 1.029 180 S CA 0.583 58.782 58.200 -0.001 0.000 1.062 180 S CB 0.726 63.925 63.200 -0.002 0.000 0.977 180 S HN 0.248 nan 8.310 nan 0.000 0.552 181 E N 2.266 122.465 120.200 -0.001 0.000 2.152 181 E HA 0.076 4.426 4.350 0.000 0.000 0.192 181 E C 1.614 178.214 176.600 -0.001 0.000 0.983 181 E CA 0.797 57.197 56.400 -0.001 0.000 0.818 181 E CB 0.024 29.723 29.700 -0.001 0.000 0.758 181 E HN 0.370 nan 8.360 nan 0.000 0.467 182 K N 0.153 120.553 120.400 -0.000 0.000 2.379 182 K HA 0.099 4.419 4.320 0.000 0.000 0.194 182 K C 1.836 178.436 176.600 0.000 0.000 1.031 182 K CA 1.119 57.406 56.287 0.000 0.000 1.037 182 K CB 0.321 32.821 32.500 0.000 0.000 0.824 182 K HN 0.311 nan 8.250 nan 0.000 0.516 183 T N -1.029 113.525 114.554 0.000 0.000 3.065 183 T HA 0.012 4.362 4.350 0.000 0.000 0.234 183 T C 1.227 175.927 174.700 -0.000 0.000 1.017 183 T CA -0.219 61.881 62.100 0.000 0.000 1.292 183 T CB -0.146 68.721 68.868 -0.000 0.000 1.005 183 T HN 0.045 nan 8.240 nan 0.000 0.423 184 R N 3.060 123.559 120.500 -0.002 0.000 2.679 184 R HA 0.133 4.473 4.340 0.000 0.000 0.268 184 R C -1.565 174.734 176.300 -0.002 0.000 1.044 184 R CA -0.888 55.210 56.100 -0.003 0.000 1.105 184 R CB 0.476 30.773 30.300 -0.004 0.000 0.989 184 R HN 0.310 nan 8.270 nan 0.000 0.447 185 P HA 0.053 nan 4.420 nan 0.000 0.251 185 P C -0.537 176.763 177.300 0.000 0.000 1.223 185 P CA 0.398 63.497 63.100 -0.002 0.000 0.796 185 P CB 0.654 32.352 31.700 -0.002 0.000 1.068 186 S N -0.981 114.720 115.700 0.002 0.000 2.548 186 S HA 0.294 4.764 4.470 0.000 0.000 0.278 186 S C 0.552 175.155 174.600 0.004 0.000 1.150 186 S CA -0.676 57.527 58.200 0.004 0.000 0.907 186 S CB 0.492 63.695 63.200 0.005 0.000 1.108 186 S HN -0.154 nan 8.310 nan 0.000 0.459 187 L N 3.573 124.799 121.223 0.005 0.000 2.017 187 L HA -0.036 4.304 4.340 0.000 0.000 0.208 187 L C 2.779 179.652 176.870 0.005 0.000 1.073 187 L CA 1.565 56.407 54.840 0.004 0.000 0.745 187 L CB -0.298 41.765 42.059 0.005 0.000 0.894 187 L HN 0.790 nan 8.230 nan 0.000 0.432 188 R N 0.015 120.519 120.500 0.007 0.000 2.096 188 R HA -0.160 4.180 4.340 0.000 0.000 0.235 188 R C 2.419 178.722 176.300 0.005 0.000 1.127 188 R CA 1.573 57.676 56.100 0.006 0.000 0.968 188 R CB -0.134 30.172 30.300 0.008 0.000 0.861 188 R HN 0.435 nan 8.270 nan 0.000 0.440 189 S N -0.237 115.466 115.700 0.005 0.000 2.547 189 S HA -0.005 4.465 4.470 0.000 0.000 0.235 189 S C 0.645 175.246 174.600 0.003 0.000 0.980 189 S CA 0.544 58.747 58.200 0.004 0.000 0.941 189 S CB 0.030 63.233 63.200 0.004 0.000 0.763 189 S HN 0.299 nan 8.310 nan 0.000 0.532 190 N N 1.351 120.052 118.700 0.003 0.000 2.535 190 N HA 0.273 5.013 4.740 0.000 0.000 0.294 190 N C 0.658 176.169 175.510 0.002 0.000 1.408 190 N CA 0.406 53.457 53.050 0.002 0.000 0.927 190 N CB 0.452 38.940 38.487 0.001 0.000 1.276 190 N HN 0.529 nan 8.380 nan 0.000 0.505 191 G N 1.028 109.830 108.800 0.002 0.000 2.422 191 G HA2 -0.293 3.667 3.960 0.000 0.000 0.301 191 G HA3 -0.293 3.667 3.960 0.000 0.000 0.301 191 G C 0.958 175.859 174.900 0.002 0.000 0.981 191 G CA 0.579 45.680 45.100 0.002 0.000 0.994 191 G HN 0.685 nan 8.290 nan 0.000 0.514 192 G N -0.878 107.923 108.800 0.002 0.000 2.396 192 G HA2 -0.292 3.668 3.960 0.000 0.000 0.288 192 G HA3 -0.292 3.668 3.960 0.000 0.000 0.288 192 G C 0.759 175.660 174.900 0.002 0.000 0.926 192 G CA 1.093 46.194 45.100 0.002 0.000 1.211 192 G HN 0.904 nan 8.290 nan 0.000 0.496 193 K N -0.219 120.182 120.400 0.001 0.000 2.374 193 K HA 0.248 4.568 4.320 0.000 0.000 0.202 193 K C 1.816 178.416 176.600 0.001 0.000 1.040 193 K CA 0.148 56.435 56.287 0.001 0.000 1.085 193 K CB 0.834 33.335 32.500 0.000 0.000 0.873 193 K HN 0.443 nan 8.250 nan 0.000 0.539 194 G N 0.000 108.801 108.800 0.001 0.000 5.446 194 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 194 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 194 G CA 0.000 45.101 45.100 0.001 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925