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 3ccv_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 0.000 177.607 177.584 0.039 0.000 1.274 1 A CA 0.000 52.055 52.037 0.030 0.000 0.836 1 A CB 0.000 19.020 19.000 0.034 0.000 0.831 2 R N 0.735 121.267 120.500 0.054 0.000 2.623 2 R HA 0.371 4.711 4.340 0.000 0.000 0.271 2 R C 0.745 177.105 176.300 0.101 0.000 1.043 2 R CA 0.749 56.886 56.100 0.061 0.000 1.083 2 R CB 0.452 30.783 30.300 0.051 0.000 0.974 2 R HN 0.898 nan 8.270 nan 0.000 0.436 3 S N 1.285 117.036 115.700 0.085 0.000 2.652 3 S HA 0.268 4.738 4.470 0.000 0.000 0.270 3 S C 1.192 175.850 174.600 0.096 0.000 1.243 3 S CA -0.358 57.869 58.200 0.045 0.000 0.999 3 S CB 1.806 65.052 63.200 0.078 0.000 0.973 3 S HN 0.674 nan 8.310 nan 0.000 0.544 4 A N 0.936 123.689 122.820 -0.113 0.000 1.933 4 A HA 0.008 4.328 4.320 0.000 0.000 0.218 4 A C 1.792 179.431 177.584 0.091 0.000 1.175 4 A CA 1.276 53.274 52.037 -0.065 0.000 0.628 4 A CB -1.411 17.420 19.000 -0.282 0.000 0.814 4 A HN 0.938 nan 8.150 nan 0.000 0.444 5 Y N 1.147 121.532 120.300 0.141 0.000 2.165 5 Y HA -0.266 4.284 4.550 0.000 0.000 0.286 5 Y C 3.084 179.045 175.900 0.102 0.000 1.155 5 Y CA 1.267 59.427 58.100 0.099 0.000 1.164 5 Y CB -0.461 38.030 38.460 0.051 0.000 0.978 5 Y HN 0.502 nan 8.280 nan 0.000 0.513 6 S N -0.314 115.521 115.700 0.226 0.000 2.420 6 S HA -0.288 4.182 4.470 0.000 0.000 0.237 6 S C 1.522 176.107 174.600 -0.025 0.000 1.023 6 S CA 1.494 59.725 58.200 0.052 0.000 0.991 6 S CB -1.015 62.147 63.200 -0.064 0.000 0.792 6 S HN 0.524 nan 8.310 nan 0.000 0.488 7 Y N 1.397 121.741 120.300 0.074 0.000 2.286 7 Y HA 0.253 4.803 4.550 0.000 0.000 0.293 7 Y C 2.284 178.244 175.900 0.100 0.000 1.124 7 Y CA 0.720 58.859 58.100 0.065 0.000 1.178 7 Y CB -0.336 38.147 38.460 0.038 0.000 1.010 7 Y HN 0.258 nan 8.280 nan 0.000 0.536 8 I N -0.409 120.329 120.570 0.280 0.000 2.252 8 I HA -0.265 3.905 4.170 0.000 0.000 0.245 8 I C 2.595 178.874 176.117 0.270 0.000 1.102 8 I CA 1.265 62.726 61.300 0.268 0.000 1.385 8 I CB -0.374 37.758 38.000 0.220 0.000 1.064 8 I HN 0.079 nan 8.210 nan 0.000 0.414 9 R N 1.142 121.746 120.500 0.174 0.000 2.070 9 R HA -0.233 4.107 4.340 0.000 0.000 0.233 9 R C 2.171 178.554 176.300 0.138 0.000 1.137 9 R CA 2.070 58.248 56.100 0.130 0.000 0.945 9 R CB -0.365 29.974 30.300 0.065 0.000 0.845 9 R HN 0.318 nan 8.270 nan 0.000 0.430 10 D N -0.434 120.011 120.400 0.075 0.000 2.218 10 D HA -0.142 4.498 4.640 0.000 0.000 0.204 10 D C 1.498 177.833 176.300 0.059 0.000 0.976 10 D CA 1.246 55.266 54.000 0.033 0.000 0.853 10 D CB 0.168 40.935 40.800 -0.055 0.000 0.939 10 D HN 0.450 nan 8.370 nan 0.000 0.481 11 A N -0.214 122.665 122.820 0.099 0.000 1.897 11 A HA -0.131 4.189 4.320 0.000 0.000 0.215 11 A C 1.775 179.331 177.584 -0.046 0.000 1.181 11 A CA 0.552 52.608 52.037 0.031 0.000 0.620 11 A CB -1.101 17.929 19.000 0.050 0.000 0.821 11 A HN 0.309 nan 8.150 nan 0.000 0.443 12 W N 0.636 121.953 121.300 0.028 0.000 2.961 12 W HA 0.100 4.760 4.660 0.000 0.000 0.240 12 W C 1.849 178.385 176.519 0.028 0.000 1.305 12 W CA 0.829 58.193 57.345 0.031 0.000 1.465 12 W CB 0.153 29.629 29.460 0.027 0.000 1.135 12 W HN 0.292 nan 8.180 nan 0.000 0.688 13 K N -0.052 120.438 120.400 0.150 0.000 2.211 13 K HA -0.058 4.262 4.320 0.000 0.000 0.203 13 K C 0.209 176.840 176.600 0.051 0.000 1.050 13 K CA 0.797 57.143 56.287 0.099 0.000 0.945 13 K CB -0.087 32.449 32.500 0.059 0.000 0.732 13 K HN 0.006 nan 8.250 nan 0.000 0.451 14 N N 0.706 119.402 118.700 -0.007 0.000 2.750 14 N HA 0.096 4.836 4.740 0.000 0.000 0.253 14 N C -2.442 172.989 175.510 -0.130 0.000 1.408 14 N CA -0.887 52.138 53.050 -0.042 0.000 0.780 14 N CB 1.528 39.993 38.487 -0.036 0.000 1.191 14 N HN -0.019 nan 8.380 nan 0.000 0.511 15 P HA -0.006 nan 4.420 nan 0.000 0.239 15 P C 1.022 178.191 177.300 -0.219 0.000 1.184 15 P CA 0.613 63.497 63.100 -0.360 0.000 0.760 15 P CB 0.222 31.688 31.700 -0.391 0.000 0.884 16 G N -1.194 107.534 108.800 -0.121 0.000 2.833 16 G HA2 0.034 3.994 3.960 0.000 0.000 0.210 16 G HA3 0.034 3.994 3.960 0.000 0.000 0.210 16 G C 0.280 175.132 174.900 -0.081 0.000 1.139 16 G CA -0.005 45.049 45.100 -0.077 0.000 0.771 16 G HN 0.193 nan 8.290 nan 0.000 0.535 17 D N -0.263 120.082 120.400 -0.092 0.000 2.440 17 D HA 0.490 5.130 4.640 0.000 0.000 0.258 17 D C 1.137 177.381 176.300 -0.094 0.000 1.092 17 D CA 0.573 54.526 54.000 -0.079 0.000 1.016 17 D CB 1.336 42.100 40.800 -0.060 0.000 1.141 17 D HN 0.256 nan 8.370 nan 0.000 0.552 18 G N 0.362 109.118 108.800 -0.074 0.000 2.578 18 G HA2 -0.349 3.611 3.960 0.000 0.000 0.275 18 G HA3 -0.349 3.611 3.960 0.000 0.000 0.275 18 G C 0.780 175.633 174.900 -0.079 0.000 1.271 18 G CA 0.536 45.595 45.100 -0.069 0.000 0.941 18 G HN 0.555 nan 8.290 nan 0.000 0.564 19 Q N -0.939 118.820 119.800 -0.068 0.000 2.170 19 Q HA -0.023 4.317 4.340 0.000 0.000 0.203 19 Q C 2.774 178.721 176.000 -0.087 0.000 0.976 19 Q CA 1.439 57.204 55.803 -0.063 0.000 0.858 19 Q CB -0.147 28.569 28.738 -0.038 0.000 0.907 19 Q HN 0.478 nan 8.270 nan 0.000 0.433 20 L N 0.861 122.003 121.223 -0.134 0.000 2.083 20 L HA -0.138 4.202 4.340 0.000 0.000 0.209 20 L C 2.151 178.901 176.870 -0.199 0.000 1.083 20 L CA 1.947 56.654 54.840 -0.222 0.000 0.752 20 L CB -0.881 40.934 42.059 -0.407 0.000 0.899 20 L HN 0.124 nan 8.230 nan 0.000 0.433 21 A N -0.934 121.792 122.820 -0.155 0.000 1.883 21 A HA -0.288 4.032 4.320 0.000 0.000 0.217 21 A C 2.350 179.901 177.584 -0.054 0.000 1.186 21 A CA 1.994 53.966 52.037 -0.108 0.000 0.624 21 A CB -0.690 18.251 19.000 -0.098 0.000 0.822 21 A HN 0.596 nan 8.150 nan 0.000 0.444 22 E N -0.475 119.688 120.200 -0.062 0.000 2.072 22 E HA -0.109 4.241 4.350 0.000 0.000 0.191 22 E C 2.021 178.641 176.600 0.034 0.000 0.985 22 E CA 0.753 57.140 56.400 -0.022 0.000 0.801 22 E CB -0.175 29.492 29.700 -0.055 0.000 0.750 22 E HN 0.608 nan 8.360 nan 0.000 0.452 23 L N 0.794 121.999 121.223 -0.031 0.000 1.989 23 L HA -0.278 4.062 4.340 0.000 0.000 0.211 23 L C 2.783 179.584 176.870 -0.115 0.000 1.071 23 L CA 1.269 56.077 54.840 -0.053 0.000 0.749 23 L CB -0.390 41.636 42.059 -0.054 0.000 0.890 23 L HN 0.261 nan 8.230 nan 0.000 0.431 24 Q N -1.159 118.558 119.800 -0.138 0.000 2.061 24 Q HA -0.281 4.059 4.340 0.000 0.000 0.204 24 Q C 1.846 177.731 176.000 -0.192 0.000 0.984 24 Q CA 1.978 57.645 55.803 -0.226 0.000 0.846 24 Q CB -0.667 27.977 28.738 -0.157 0.000 0.902 24 Q HN 0.601 nan 8.270 nan 0.000 0.421 25 W N 1.973 123.147 121.300 -0.209 0.000 2.325 25 W HA -0.252 4.408 4.660 0.000 0.000 0.299 25 W C 2.017 178.423 176.519 -0.187 0.000 1.215 25 W CA 2.065 59.314 57.345 -0.160 0.000 1.244 25 W CB -0.000 29.393 29.460 -0.111 0.000 1.140 25 W HN 0.244 nan 8.180 nan 0.000 0.523 26 Q N -0.576 119.193 119.800 -0.053 0.000 2.033 26 Q HA -0.110 4.230 4.340 0.000 0.000 0.196 26 Q C 2.350 178.116 176.000 -0.389 0.000 0.970 26 Q CA 1.385 57.066 55.803 -0.203 0.000 0.828 26 Q CB -0.482 28.244 28.738 -0.019 0.000 0.895 26 Q HN 0.257 nan 8.270 nan 0.000 0.440 27 R N 0.918 121.126 120.500 -0.487 0.000 2.094 27 R HA -0.198 4.142 4.340 0.000 0.000 0.239 27 R C 2.308 177.913 176.300 -1.158 0.000 1.137 27 R CA 1.747 57.346 56.100 -0.835 0.000 0.943 27 R CB -0.297 29.307 30.300 -1.160 0.000 0.850 27 R HN 0.362 nan 8.270 nan 0.000 0.433 28 Q N 0.433 119.563 119.800 -1.117 0.000 2.197 28 Q HA -0.247 4.093 4.340 0.000 0.000 0.207 28 Q C 2.138 177.898 176.000 -0.402 0.000 0.984 28 Q CA 1.504 56.811 55.803 -0.826 0.000 0.869 28 Q CB -0.101 28.340 28.738 -0.495 0.000 0.906 28 Q HN 0.500 nan 8.270 nan 0.000 0.426 29 Q N 0.349 119.898 119.800 -0.418 0.000 2.124 29 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 29 Q C 1.647 177.550 176.000 -0.162 0.000 0.977 29 Q CA 1.264 56.894 55.803 -0.289 0.000 0.850 29 Q CB 0.047 28.554 28.738 -0.384 0.000 0.901 29 Q HN 0.478 nan 8.270 nan 0.000 0.429 30 E N -0.654 119.432 120.200 -0.189 0.000 2.122 30 E HA -0.119 4.231 4.350 0.000 0.000 0.190 30 E C 1.660 178.327 176.600 0.112 0.000 0.977 30 E CA 0.396 56.770 56.400 -0.044 0.000 0.820 30 E CB 0.061 29.735 29.700 -0.043 0.000 0.770 30 E HN 0.382 nan 8.360 nan 0.000 0.462 31 W N 1.521 122.704 121.300 -0.195 0.000 2.358 31 W HA -0.059 4.601 4.660 0.000 0.000 0.303 31 W C 2.032 178.592 176.519 0.068 0.000 1.208 31 W CA 0.603 57.817 57.345 -0.218 0.000 1.274 31 W CB -0.791 28.196 29.460 -0.789 0.000 1.138 31 W HN 0.030 nan 8.180 nan 0.000 0.515 32 R N 0.044 120.762 120.500 0.362 0.000 2.200 32 R HA -0.142 4.198 4.340 0.000 0.000 0.234 32 R C 1.307 177.740 176.300 0.221 0.000 1.127 32 R CA 1.233 57.559 56.100 0.376 0.000 0.989 32 R CB -0.412 30.042 30.300 0.255 0.000 0.869 32 R HN 0.173 nan 8.270 nan 0.000 0.459 33 N N 0.429 119.224 118.700 0.158 0.000 2.280 33 N HA 0.018 4.758 4.740 0.000 0.000 0.192 33 N C -0.070 175.504 175.510 0.106 0.000 1.109 33 N CA 0.366 53.478 53.050 0.104 0.000 0.855 33 N CB 0.477 39.000 38.487 0.061 0.000 0.974 33 N HN 0.360 nan 8.380 nan 0.000 0.482 34 E N -0.160 120.127 120.200 0.146 0.000 2.359 34 E HA 0.385 4.735 4.350 0.000 0.000 0.255 34 E C 0.839 177.505 176.600 0.109 0.000 1.191 34 E CA -0.710 55.758 56.400 0.114 0.000 0.952 34 E CB 0.829 30.594 29.700 0.108 0.000 1.152 34 E HN 0.039 nan 8.360 nan 0.000 0.496 35 G N -0.303 108.541 108.800 0.073 0.000 2.481 35 G HA2 0.188 4.148 3.960 0.000 0.000 0.251 35 G HA3 0.188 4.148 3.960 0.000 0.000 0.251 35 G C 0.581 175.522 174.900 0.069 0.000 1.492 35 G CA 0.414 45.548 45.100 0.056 0.000 1.060 35 G HN 0.496 nan 8.290 nan 0.000 0.553 36 A N -2.128 120.713 122.820 0.035 0.000 1.997 36 A HA 0.500 4.820 4.320 0.000 0.000 0.212 36 A C 0.454 178.053 177.584 0.026 0.000 1.178 36 A CA 0.764 52.816 52.037 0.025 0.000 0.698 36 A CB 0.216 19.216 19.000 0.000 0.000 0.842 36 A HN 0.584 nan 8.150 nan 0.000 0.458 37 V N 1.802 121.724 119.914 0.013 0.000 2.447 37 V HA 0.390 4.510 4.120 0.000 0.000 0.292 37 V C -1.475 174.635 176.094 0.026 0.000 1.021 37 V CA -0.757 61.556 62.300 0.021 0.000 0.850 37 V CB 1.566 33.387 31.823 -0.002 0.000 1.005 37 V HN 0.313 nan 8.190 nan 0.000 0.426 38 E N 3.558 123.776 120.200 0.031 0.000 2.185 38 E HA 0.366 4.716 4.350 0.000 0.000 0.261 38 E C -0.346 176.290 176.600 0.059 0.000 0.879 38 E CA -0.739 55.679 56.400 0.030 0.000 0.756 38 E CB 2.525 32.216 29.700 -0.014 0.000 1.152 38 E HN 0.612 nan 8.360 nan 0.000 0.416 39 R N 3.943 124.518 120.500 0.126 0.000 2.442 39 R HA 0.270 4.610 4.340 0.000 0.000 0.291 39 R C 0.094 176.425 176.300 0.051 0.000 1.069 39 R CA -0.078 56.102 56.100 0.133 0.000 1.022 39 R CB 0.125 30.552 30.300 0.211 0.000 0.976 39 R HN 0.560 nan 8.270 nan 0.000 0.443 40 I N 0.580 121.158 120.570 0.014 0.000 2.509 40 I HA 0.314 4.484 4.170 0.000 0.000 0.293 40 I C 0.566 176.694 176.117 0.018 0.000 1.020 40 I CA -0.885 60.420 61.300 0.008 0.000 1.088 40 I CB 2.252 40.240 38.000 -0.020 0.000 1.267 40 I HN 0.700 nan 8.210 nan 0.000 0.430 41 E N 3.168 123.388 120.200 0.032 0.000 2.110 41 E HA -0.049 4.301 4.350 0.000 0.000 0.193 41 E C 0.103 176.736 176.600 0.056 0.000 0.988 41 E CA 1.114 57.540 56.400 0.043 0.000 0.804 41 E CB 0.433 30.159 29.700 0.044 0.000 0.745 41 E HN 0.497 nan 8.360 nan 0.000 0.458 42 R N 0.159 120.684 120.500 0.040 0.000 2.686 42 R HA 0.378 4.718 4.340 0.000 0.000 0.283 42 R C -2.682 173.602 176.300 -0.027 0.000 0.978 42 R CA -2.322 53.794 56.100 0.026 0.000 0.897 42 R CB 1.243 31.570 30.300 0.044 0.000 1.192 42 R HN -0.070 nan 8.270 nan 0.000 0.457 43 P HA 0.122 nan 4.420 nan 0.000 0.268 43 P C 0.421 177.690 177.300 -0.052 0.000 1.204 43 P CA 0.079 63.100 63.100 -0.131 0.000 0.768 43 P CB 0.687 32.158 31.700 -0.381 0.000 0.842 44 T N 2.153 116.722 114.554 0.025 0.000 2.821 44 T HA -0.078 4.272 4.350 0.000 0.000 0.267 44 T C 0.666 175.335 174.700 -0.051 0.000 1.046 44 T CA 1.265 63.406 62.100 0.068 0.000 1.139 44 T CB -0.171 68.799 68.868 0.170 0.000 0.871 44 T HN 0.357 nan 8.240 nan 0.000 0.454 45 R N 1.184 121.527 120.500 -0.262 0.000 2.396 45 R HA 0.398 4.738 4.340 0.000 0.000 0.292 45 R C 0.822 176.843 176.300 -0.465 0.000 1.240 45 R CA -0.237 55.568 56.100 -0.491 0.000 1.270 45 R CB 0.531 30.265 30.300 -0.944 0.000 1.108 45 R HN 0.195 nan 8.270 nan 0.000 0.573 46 L N 2.360 123.436 121.223 -0.246 0.000 2.012 46 L HA -0.268 4.072 4.340 0.000 0.000 0.210 46 L C 2.034 178.726 176.870 -0.296 0.000 1.073 46 L CA 2.035 56.736 54.840 -0.233 0.000 0.748 46 L CB -0.149 41.891 42.059 -0.031 0.000 0.891 46 L HN 0.706 nan 8.230 nan 0.000 0.431 47 D N -0.168 120.104 120.400 -0.214 0.000 2.106 47 D HA -0.334 4.306 4.640 0.000 0.000 0.191 47 D C 1.962 178.094 176.300 -0.280 0.000 0.997 47 D CA 1.699 55.565 54.000 -0.224 0.000 0.834 47 D CB -0.245 40.524 40.800 -0.052 0.000 0.956 47 D HN 0.164 nan 8.370 nan 0.000 0.448 48 K N 1.176 121.353 120.400 -0.371 0.000 2.026 48 K HA -0.026 4.294 4.320 0.000 0.000 0.208 48 K C 2.292 178.649 176.600 -0.405 0.000 1.048 48 K CA 1.736 57.764 56.287 -0.432 0.000 0.929 48 K CB -0.630 31.439 32.500 -0.717 0.000 0.713 48 K HN 0.195 nan 8.250 nan 0.000 0.439 49 A N 1.085 123.592 122.820 -0.522 0.000 1.851 49 A HA -0.226 4.094 4.320 0.000 0.000 0.216 49 A C 2.151 179.691 177.584 -0.072 0.000 1.195 49 A CA 2.029 53.886 52.037 -0.301 0.000 0.622 49 A CB -0.630 18.037 19.000 -0.554 0.000 0.831 49 A HN 0.365 nan 8.150 nan 0.000 0.444 50 R N -0.818 119.622 120.500 -0.099 0.000 2.096 50 R HA -0.102 4.238 4.340 0.000 0.000 0.235 50 R C 2.617 178.888 176.300 -0.049 0.000 1.127 50 R CA 1.398 57.489 56.100 -0.014 0.000 0.968 50 R CB -0.492 29.695 30.300 -0.188 0.000 0.861 50 R HN 0.550 nan 8.270 nan 0.000 0.440 51 S N 0.795 116.432 115.700 -0.105 0.000 2.382 51 S HA -0.170 4.300 4.470 0.000 0.000 0.228 51 S C 1.800 176.389 174.600 -0.019 0.000 1.027 51 S CA 1.284 59.443 58.200 -0.068 0.000 0.991 51 S CB 0.045 63.193 63.200 -0.088 0.000 0.823 51 S HN 0.344 nan 8.310 nan 0.000 0.469 52 Q N -0.920 118.878 119.800 -0.003 0.000 2.435 52 Q HA 0.183 4.523 4.340 0.000 0.000 0.207 52 Q C 1.428 177.480 176.000 0.087 0.000 0.956 52 Q CA 0.646 56.478 55.803 0.048 0.000 0.917 52 Q CB 0.268 29.052 28.738 0.077 0.000 0.997 52 Q HN 0.710 nan 8.270 nan 0.000 0.497 53 G N -0.284 108.571 108.800 0.092 0.000 2.485 53 G HA2 -0.245 3.715 3.960 0.000 0.000 0.181 53 G HA3 -0.245 3.715 3.960 0.000 0.000 0.181 53 G C -0.317 174.643 174.900 0.100 0.000 0.999 53 G CA -0.420 44.744 45.100 0.107 0.000 0.721 53 G HN 0.337 nan 8.290 nan 0.000 0.486 54 Y N 2.441 122.730 120.300 -0.018 0.000 2.683 54 Y HA 0.513 5.063 4.550 0.000 0.000 0.340 54 Y C 0.344 176.214 175.900 -0.049 0.000 1.245 54 Y CA 0.681 58.760 58.100 -0.036 0.000 1.485 54 Y CB 0.525 38.963 38.460 -0.036 0.000 1.328 54 Y HN 0.106 nan 8.280 nan 0.000 0.603 55 K N 3.775 123.669 120.400 -0.843 0.000 2.502 55 K HA 0.619 4.939 4.320 0.000 0.000 0.257 55 K C -1.400 174.631 176.600 -0.948 0.000 0.938 55 K CA -0.924 54.973 56.287 -0.650 0.000 0.819 55 K CB 1.974 34.279 32.500 -0.325 0.000 1.333 55 K HN 0.681 nan 8.250 nan 0.000 0.434 56 A N 3.208 125.714 122.820 -0.523 0.000 2.990 56 A HA 0.184 4.504 4.320 0.000 0.000 0.282 56 A C -0.229 177.221 177.584 -0.223 0.000 1.688 56 A CA 0.377 52.230 52.037 -0.307 0.000 1.391 56 A CB -0.377 18.581 19.000 -0.070 0.000 1.112 56 A HN 0.624 nan 8.150 nan 0.000 0.588 57 K N 0.586 120.823 120.400 -0.271 0.000 2.439 57 K HA 0.416 4.736 4.320 0.000 0.000 0.260 57 K C -0.735 175.730 176.600 -0.224 0.000 1.032 57 K CA -0.715 55.444 56.287 -0.212 0.000 0.882 57 K CB 1.338 33.707 32.500 -0.218 0.000 1.420 57 K HN 0.614 nan 8.250 nan 0.000 0.455 58 Q N -0.049 119.596 119.800 -0.259 0.000 2.288 58 Q HA 0.315 4.655 4.340 0.000 0.000 0.258 58 Q C 0.394 176.115 176.000 -0.466 0.000 0.957 58 Q CA 0.864 56.443 55.803 -0.374 0.000 0.919 58 Q CB 1.216 29.639 28.738 -0.524 0.000 1.185 58 Q HN 0.921 nan 8.270 nan 0.000 0.408 59 G N 1.339 109.937 108.800 -0.337 0.000 2.213 59 G HA2 -0.227 3.733 3.960 0.000 0.000 0.226 59 G HA3 -0.227 3.733 3.960 0.000 0.000 0.226 59 G C -0.051 174.741 174.900 -0.181 0.000 0.992 59 G CA -0.293 44.666 45.100 -0.234 0.000 0.632 59 G HN 0.484 nan 8.290 nan 0.000 0.511 60 V N 1.978 121.777 119.914 -0.192 0.000 2.368 60 V HA 0.664 4.784 4.120 0.000 0.000 0.266 60 V C 0.237 176.267 176.094 -0.106 0.000 1.045 60 V CA -0.269 61.933 62.300 -0.163 0.000 0.899 60 V CB 1.080 32.754 31.823 -0.248 0.000 1.006 60 V HN 0.298 nan 8.190 nan 0.000 0.470 61 I N 5.171 125.667 120.570 -0.123 0.000 2.693 61 I HA 0.633 4.803 4.170 0.000 0.000 0.303 61 I C -0.245 175.793 176.117 -0.132 0.000 1.025 61 I CA -0.427 60.779 61.300 -0.157 0.000 1.086 61 I CB 2.285 40.081 38.000 -0.341 0.000 1.268 61 I HN 0.272 nan 8.210 nan 0.000 0.440 62 V N 3.365 123.213 119.914 -0.110 0.000 2.789 62 V HA 0.934 5.054 4.120 0.000 0.000 0.311 62 V C -0.670 175.358 176.094 -0.110 0.000 1.073 62 V CA -0.691 61.551 62.300 -0.096 0.000 0.921 62 V CB 1.728 33.526 31.823 -0.042 0.000 1.009 62 V HN 0.858 nan 8.190 nan 0.000 0.426 63 A N 3.765 126.522 122.820 -0.105 0.000 2.488 63 A HA 0.806 5.126 4.320 0.000 0.000 0.298 63 A C -0.787 176.751 177.584 -0.077 0.000 1.044 63 A CA -0.748 51.276 52.037 -0.022 0.000 0.693 63 A CB 1.661 20.753 19.000 0.153 0.000 1.272 63 A HN 0.810 nan 8.150 nan 0.000 0.402 64 R N 1.973 122.411 120.500 -0.103 0.000 2.254 64 R HA 0.613 4.953 4.340 0.000 0.000 0.318 64 R C -1.474 174.795 176.300 -0.052 0.000 1.031 64 R CA -0.177 55.823 56.100 -0.168 0.000 0.905 64 R CB 0.905 30.987 30.300 -0.363 0.000 1.050 64 R HN 0.485 nan 8.270 nan 0.000 0.456 65 V N 3.817 123.729 119.914 -0.004 0.000 2.495 65 V HA 0.296 4.416 4.120 0.000 0.000 0.298 65 V C -0.270 175.858 176.094 0.056 0.000 1.031 65 V CA -0.764 61.558 62.300 0.036 0.000 0.871 65 V CB 1.719 33.548 31.823 0.009 0.000 0.988 65 V HN 0.930 nan 8.190 nan 0.000 0.432 66 S N 4.426 120.126 115.700 0.000 0.000 2.437 66 S HA 0.840 5.310 4.470 0.000 0.000 0.305 66 S C -0.823 173.660 174.600 -0.195 0.000 1.109 66 S CA -0.558 57.481 58.200 -0.267 0.000 1.099 66 S CB 1.597 64.551 63.200 -0.411 0.000 1.004 66 S HN 0.465 nan 8.310 nan 0.000 0.475 67 V N 3.886 123.671 119.914 -0.214 0.000 2.823 67 V HA 0.602 4.722 4.120 0.000 0.000 0.312 67 V C 0.183 176.182 176.094 -0.159 0.000 1.072 67 V CA -1.201 61.020 62.300 -0.132 0.000 0.937 67 V CB 1.915 33.697 31.823 -0.069 0.000 1.013 67 V HN 1.082 nan 8.190 nan 0.000 0.430 68 R N 2.971 123.403 120.500 -0.113 0.000 2.623 68 R HA 0.226 4.566 4.340 0.000 0.000 0.271 68 R C -0.470 175.784 176.300 -0.076 0.000 1.043 68 R CA 0.042 56.082 56.100 -0.100 0.000 1.083 68 R CB 0.051 30.312 30.300 -0.065 0.000 0.974 68 R HN 0.694 nan 8.270 nan 0.000 0.436 69 K N 0.946 121.303 120.400 -0.072 0.000 2.107 69 K HA 0.504 4.824 4.320 0.000 0.000 0.251 69 K C 0.137 176.724 176.600 -0.023 0.000 1.012 69 K CA 0.441 56.704 56.287 -0.041 0.000 0.920 69 K CB 0.755 33.234 32.500 -0.036 0.000 1.033 69 K HN 0.941 nan 8.250 nan 0.000 0.478 70 G N 0.220 109.014 108.800 -0.009 0.000 2.610 70 G HA2 -0.214 3.746 3.960 0.000 0.000 0.304 70 G HA3 -0.214 3.746 3.960 0.000 0.000 0.304 70 G C -0.128 174.771 174.900 -0.002 0.000 1.309 70 G CA -0.339 44.759 45.100 -0.003 0.000 0.906 70 G HN 0.712 nan 8.290 nan 0.000 0.521 71 S N -0.113 115.587 115.700 0.001 0.000 2.602 71 S HA 0.743 5.213 4.470 0.000 0.000 0.257 71 S C 1.111 175.711 174.600 -0.000 0.000 1.250 71 S CA 0.870 59.071 58.200 0.002 0.000 0.986 71 S CB 0.532 63.735 63.200 0.005 0.000 1.040 71 S HN 2.480 nan 8.310 nan 0.000 0.562 72 A N 0.162 122.983 122.820 0.002 0.000 2.425 72 A HA 0.509 4.829 4.320 0.000 0.000 0.249 72 A C 0.118 177.702 177.584 0.001 0.000 1.084 72 A CA -0.486 51.552 52.037 0.001 0.000 0.781 72 A CB -0.287 18.716 19.000 0.005 0.000 1.019 72 A HN 0.646 nan 8.150 nan 0.000 0.490 73 R N 1.192 121.692 120.500 -0.001 0.000 2.891 73 R HA 0.255 4.595 4.340 0.000 0.000 0.248 73 R C -0.353 175.947 176.300 0.001 0.000 1.439 73 R CA 0.031 56.130 56.100 -0.002 0.000 1.288 73 R CB -0.179 30.118 30.300 -0.005 0.000 1.212 73 R HN 0.576 nan 8.270 nan 0.000 0.605 74 K N 1.294 121.696 120.400 0.005 0.000 2.183 74 K HA 0.304 4.624 4.320 0.000 0.000 0.274 74 K C -0.414 176.191 176.600 0.008 0.000 1.009 74 K CA -0.416 55.876 56.287 0.009 0.000 0.888 74 K CB 0.752 33.262 32.500 0.016 0.000 1.078 74 K HN 0.237 nan 8.250 nan 0.000 0.459 75 R N 3.025 123.530 120.500 0.008 0.000 2.349 75 R HA 0.251 4.591 4.340 0.000 0.000 0.299 75 R C -0.036 176.268 176.300 0.008 0.000 1.027 75 R CA -0.752 55.349 56.100 0.001 0.000 0.958 75 R CB 1.100 31.399 30.300 -0.002 0.000 1.047 75 R HN 0.561 nan 8.270 nan 0.000 0.468 76 R N 3.033 123.524 120.500 -0.015 0.000 2.643 76 R HA -0.018 4.322 4.340 0.000 0.000 0.270 76 R C 0.182 176.437 176.300 -0.075 0.000 1.061 76 R CA -0.432 55.648 56.100 -0.033 0.000 1.107 76 R CB 0.509 30.744 30.300 -0.109 0.000 0.999 76 R HN 0.686 nan 8.270 nan 0.000 0.460 77 H N 2.878 121.947 119.070 -0.001 0.000 3.125 77 H HA -0.039 4.517 4.556 0.000 0.000 0.310 77 H C -0.589 174.739 175.328 -0.001 0.000 0.980 77 H CA 0.513 56.561 56.048 -0.001 0.000 1.422 77 H CB 0.524 30.285 29.762 -0.001 0.000 1.432 77 H HN 0.583 nan 8.280 nan 0.000 0.577 78 K N 2.203 122.607 120.400 0.006 0.000 2.387 78 K HA 0.378 4.698 4.320 0.000 0.000 0.198 78 K C 0.046 176.663 176.600 0.030 0.000 1.022 78 K CA 0.297 56.568 56.287 -0.027 0.000 1.128 78 K CB 0.677 33.166 32.500 -0.019 0.000 0.853 78 K HN 0.726 nan 8.250 nan 0.000 0.523 79 A N -0.086 122.799 122.820 0.108 0.000 2.567 79 A HA 0.635 4.955 4.320 0.000 0.000 0.289 79 A C -0.545 177.133 177.584 0.156 0.000 1.177 79 A CA -0.622 51.477 52.037 0.102 0.000 0.694 79 A CB 0.366 19.402 19.000 0.060 0.000 1.292 79 A HN 0.128 nan 8.150 nan 0.000 0.425 80 G N -0.152 108.696 108.800 0.081 0.000 2.225 80 G HA2 0.454 4.414 3.960 0.000 0.000 0.245 80 G HA3 0.454 4.414 3.960 0.000 0.000 0.245 80 G C -0.261 174.634 174.900 -0.009 0.000 1.249 80 G CA 0.355 45.481 45.100 0.043 0.000 0.919 80 G HN 0.619 nan 8.290 nan 0.000 0.486 81 R N 0.317 120.763 120.500 -0.090 0.000 2.548 81 R HA 0.291 4.631 4.340 0.000 0.000 0.280 81 R C 0.264 176.468 176.300 -0.161 0.000 1.061 81 R CA -0.872 55.121 56.100 -0.177 0.000 0.915 81 R CB 1.298 31.351 30.300 -0.412 0.000 1.210 81 R HN 0.827 nan 8.270 nan 0.000 0.442 82 R N 1.238 121.674 120.500 -0.106 0.000 2.694 82 R HA 0.152 4.492 4.340 0.000 0.000 0.268 82 R C 0.698 176.940 176.300 -0.097 0.000 1.061 82 R CA 0.354 56.407 56.100 -0.078 0.000 1.133 82 R CB 0.492 30.762 30.300 -0.050 0.000 1.020 82 R HN 0.796 nan 8.270 nan 0.000 0.475 83 S N 1.106 116.764 115.700 -0.069 0.000 2.421 83 S HA -0.266 4.204 4.470 0.000 0.000 0.239 83 S C 1.627 176.193 174.600 -0.057 0.000 1.054 83 S CA 1.299 59.463 58.200 -0.060 0.000 1.035 83 S CB -0.263 62.918 63.200 -0.032 0.000 0.840 83 S HN 0.672 nan 8.310 nan 0.000 0.475 84 K N 1.176 121.546 120.400 -0.049 0.000 2.057 84 K HA 0.033 4.353 4.320 0.000 0.000 0.207 84 K C 1.665 178.237 176.600 -0.047 0.000 1.049 84 K CA 0.978 57.242 56.287 -0.038 0.000 0.931 84 K CB -0.209 32.272 32.500 -0.030 0.000 0.714 84 K HN 0.361 nan 8.250 nan 0.000 0.440 85 R N 0.533 120.988 120.500 -0.074 0.000 2.388 85 R HA 0.109 4.449 4.340 0.000 0.000 0.247 85 R C 1.292 177.509 176.300 -0.139 0.000 0.931 85 R CA 0.143 56.193 56.100 -0.083 0.000 1.082 85 R CB 0.167 30.419 30.300 -0.080 0.000 1.135 85 R HN 0.337 nan 8.270 nan 0.000 0.525 86 Q N 0.189 119.891 119.800 -0.163 0.000 2.403 86 Q HA 0.119 4.459 4.340 0.000 0.000 0.203 86 Q C 0.705 176.723 176.000 0.029 0.000 0.932 86 Q CA 0.049 55.730 55.803 -0.204 0.000 0.945 86 Q CB 0.626 29.250 28.738 -0.190 0.000 1.045 86 Q HN 0.227 nan 8.270 nan 0.000 0.511 87 G N -0.317 108.492 108.800 0.014 0.000 2.614 87 G HA2 0.247 4.207 3.960 0.000 0.000 0.239 87 G HA3 0.247 4.207 3.960 0.000 0.000 0.239 87 G C 0.459 175.394 174.900 0.059 0.000 1.240 87 G CA -0.282 44.840 45.100 0.036 0.000 0.842 87 G HN 0.094 nan 8.290 nan 0.000 0.584 88 V N -0.049 119.893 119.914 0.047 0.000 3.474 88 V HA -0.002 4.118 4.120 0.000 0.000 0.195 88 V C 2.536 178.644 176.094 0.024 0.000 1.431 88 V CA 1.225 63.550 62.300 0.040 0.000 1.268 88 V CB -0.217 31.631 31.823 0.042 0.000 1.195 88 V HN 0.670 nan 8.190 nan 0.000 0.542 89 T N 0.537 115.104 114.554 0.022 0.000 2.904 89 T HA -0.084 4.266 4.350 0.000 0.000 0.267 89 T C 1.756 176.463 174.700 0.013 0.000 1.059 89 T CA 1.393 63.502 62.100 0.015 0.000 1.137 89 T CB -0.117 68.759 68.868 0.014 0.000 0.879 89 T HN 0.280 nan 8.240 nan 0.000 0.467 90 R N 0.077 120.586 120.500 0.014 0.000 2.300 90 R HA 0.297 4.637 4.340 0.000 0.000 0.199 90 R C 0.146 176.452 176.300 0.010 0.000 0.920 90 R CA -0.050 56.057 56.100 0.011 0.000 1.046 90 R CB 0.037 30.343 30.300 0.010 0.000 0.984 90 R HN 0.376 nan 8.270 nan 0.000 0.493 91 I N 2.447 123.024 120.570 0.011 0.000 2.533 91 I HA -0.030 4.140 4.170 0.000 0.000 0.284 91 I C 0.756 176.878 176.117 0.008 0.000 1.109 91 I CA 0.352 61.658 61.300 0.010 0.000 1.412 91 I CB 0.813 38.821 38.000 0.013 0.000 1.396 91 I HN 0.077 nan 8.210 nan 0.000 0.543 92 T N 4.243 118.802 114.554 0.007 0.000 2.950 92 T HA 0.561 4.911 4.350 0.000 0.000 0.288 92 T C 0.032 174.735 174.700 0.005 0.000 1.035 92 T CA -1.195 60.909 62.100 0.006 0.000 1.028 92 T CB 1.607 70.479 68.868 0.007 0.000 1.109 92 T HN 0.398 nan 8.240 nan 0.000 0.514 93 R N 0.613 121.115 120.500 0.003 0.000 2.528 93 R HA 0.393 4.733 4.340 0.000 0.000 0.271 93 R C 1.173 177.474 176.300 0.002 0.000 1.056 93 R CA -0.745 55.357 56.100 0.002 0.000 1.117 93 R CB 0.962 31.262 30.300 0.000 0.000 1.085 93 R HN 0.727 nan 8.270 nan 0.000 0.530 94 R N 0.703 121.204 120.500 0.002 0.000 2.275 94 R HA 0.045 4.385 4.340 0.000 0.000 0.199 94 R C 0.242 176.541 176.300 -0.002 0.000 0.989 94 R CA 0.721 56.822 56.100 0.002 0.000 1.016 94 R CB 0.191 30.492 30.300 0.003 0.000 0.918 94 R HN 0.280 nan 8.270 nan 0.000 0.473 95 K N 2.278 122.675 120.400 -0.004 0.000 2.185 95 K HA 0.050 4.370 4.320 0.000 0.000 0.269 95 K C -0.605 175.984 176.600 -0.019 0.000 0.987 95 K CA -0.588 55.692 56.287 -0.012 0.000 0.865 95 K CB 1.166 33.659 32.500 -0.012 0.000 1.090 95 K HN 0.043 nan 8.250 nan 0.000 0.450 96 D N 2.891 123.275 120.400 -0.026 0.000 2.339 96 D HA -0.007 4.633 4.640 0.000 0.000 0.245 96 D C 1.228 177.494 176.300 -0.056 0.000 1.115 96 D CA -0.247 53.736 54.000 -0.028 0.000 0.917 96 D CB 0.889 41.677 40.800 -0.020 0.000 1.192 96 D HN 0.418 nan 8.370 nan 0.000 0.428 97 I N 0.113 120.658 120.570 -0.041 0.000 2.300 97 I HA -0.358 3.812 4.170 0.000 0.000 0.252 97 I C 2.616 178.621 176.117 -0.186 0.000 1.119 97 I CA 1.494 62.759 61.300 -0.058 0.000 1.384 97 I CB -0.348 37.660 38.000 0.013 0.000 1.062 97 I HN 0.553 nan 8.210 nan 0.000 0.426 98 Q N 1.084 120.695 119.800 -0.314 0.000 2.079 98 Q HA -0.247 4.093 4.340 0.000 0.000 0.200 98 Q C 2.340 178.121 176.000 -0.365 0.000 0.974 98 Q CA 1.527 56.923 55.803 -0.679 0.000 0.840 98 Q CB -0.024 28.385 28.738 -0.549 0.000 0.898 98 Q HN 0.320 nan 8.270 nan 0.000 0.430 99 R N -0.656 119.720 120.500 -0.206 0.000 2.115 99 R HA -0.084 4.256 4.340 0.000 0.000 0.230 99 R C 2.115 178.339 176.300 -0.126 0.000 1.111 99 R CA 1.184 57.198 56.100 -0.144 0.000 0.976 99 R CB -0.011 30.234 30.300 -0.091 0.000 0.870 99 R HN 0.176 nan 8.270 nan 0.000 0.445 100 V N 0.431 120.277 119.914 -0.113 0.000 2.295 100 V HA -0.225 3.895 4.120 0.000 0.000 0.246 100 V C 2.350 178.394 176.094 -0.084 0.000 1.049 100 V CA 1.921 64.177 62.300 -0.074 0.000 1.024 100 V CB -0.780 31.009 31.823 -0.057 0.000 0.648 100 V HN 0.485 nan 8.190 nan 0.000 0.447 101 A N -0.217 122.527 122.820 -0.127 0.000 1.883 101 A HA -0.273 4.047 4.320 0.000 0.000 0.217 101 A C 2.181 179.705 177.584 -0.100 0.000 1.186 101 A CA 2.043 54.016 52.037 -0.107 0.000 0.624 101 A CB -0.546 18.367 19.000 -0.145 0.000 0.822 101 A HN 0.630 nan 8.150 nan 0.000 0.444 102 E N -0.438 119.675 120.200 -0.144 0.000 2.118 102 E HA -0.218 4.132 4.350 0.000 0.000 0.195 102 E C 2.037 178.548 176.600 -0.148 0.000 0.992 102 E CA 1.413 57.729 56.400 -0.140 0.000 0.804 102 E CB -0.178 29.424 29.700 -0.163 0.000 0.741 102 E HN 0.746 nan 8.360 nan 0.000 0.458 103 E N 0.476 120.588 120.200 -0.148 0.000 2.046 103 E HA -0.119 4.231 4.350 0.000 0.000 0.190 103 E C 2.167 178.777 176.600 0.016 0.000 0.982 103 E CA 0.509 56.822 56.400 -0.145 0.000 0.800 103 E CB -0.011 29.668 29.700 -0.035 0.000 0.756 103 E HN 0.135 nan 8.360 nan 0.000 0.449 104 R N 0.493 121.004 120.500 0.018 0.000 2.127 104 R HA -0.128 4.212 4.340 0.000 0.000 0.238 104 R C 2.280 178.607 176.300 0.045 0.000 1.134 104 R CA 1.094 57.216 56.100 0.036 0.000 0.975 104 R CB -0.232 30.072 30.300 0.008 0.000 0.865 104 R HN 0.102 nan 8.270 nan 0.000 0.447 105 A N 0.157 123.007 122.820 0.049 0.000 1.854 105 A HA -0.154 4.166 4.320 0.000 0.000 0.214 105 A C 2.154 179.874 177.584 0.227 0.000 1.192 105 A CA 1.632 53.753 52.037 0.140 0.000 0.611 105 A CB -0.775 18.288 19.000 0.105 0.000 0.832 105 A HN 0.284 nan 8.150 nan 0.000 0.442 106 S N -0.808 114.963 115.700 0.119 0.000 2.402 106 S HA -0.203 4.267 4.470 0.000 0.000 0.233 106 S C 2.143 176.888 174.600 0.241 0.000 1.030 106 S CA 1.693 59.977 58.200 0.139 0.000 1.003 106 S CB -0.356 62.786 63.200 -0.098 0.000 0.813 106 S HN 0.564 nan 8.310 nan 0.000 0.477 107 R N -0.364 120.276 120.500 0.235 0.000 2.115 107 R HA 0.016 4.356 4.340 0.000 0.000 0.226 107 R C 2.270 178.594 176.300 0.040 0.000 1.100 107 R CA 1.611 57.824 56.100 0.189 0.000 0.980 107 R CB -0.447 29.951 30.300 0.164 0.000 0.875 107 R HN 0.363 nan 8.270 nan 0.000 0.445 108 T N -0.138 114.386 114.554 -0.050 0.000 2.915 108 T HA -0.054 4.296 4.350 0.000 0.000 0.269 108 T C 0.191 174.593 174.700 -0.497 0.000 1.071 108 T CA 1.023 62.925 62.100 -0.329 0.000 1.132 108 T CB 0.018 68.572 68.868 -0.524 0.000 0.878 108 T HN 0.050 nan 8.240 nan 0.000 0.479 109 F N 1.426 121.393 119.950 0.029 0.000 2.471 109 F HA 0.316 4.843 4.527 0.000 0.000 0.318 109 F C -1.625 174.197 175.800 0.037 0.000 1.308 109 F CA -2.525 55.489 58.000 0.022 0.000 1.162 109 F CB 1.180 40.185 39.000 0.008 0.000 1.383 109 F HN -0.072 nan 8.300 nan 0.000 0.552 110 P HA -0.284 nan 4.420 nan 0.000 0.218 110 P C 1.095 178.464 177.300 0.116 0.000 1.152 110 P CA 1.820 64.991 63.100 0.119 0.000 0.857 110 P CB 0.169 31.905 31.700 0.061 0.000 0.787 111 N N -0.156 118.612 118.700 0.113 0.000 2.376 111 N HA -0.042 4.698 4.740 0.000 0.000 0.177 111 N C 0.986 176.536 175.510 0.067 0.000 1.024 111 N CA 0.399 53.496 53.050 0.079 0.000 0.893 111 N CB -0.926 37.602 38.487 0.069 0.000 0.980 111 N HN 0.221 nan 8.380 nan 0.000 0.439 112 L N 0.699 121.976 121.223 0.090 0.000 2.439 112 L HA 0.365 4.705 4.340 0.000 0.000 0.261 112 L C 0.493 177.373 176.870 0.016 0.000 1.153 112 L CA -0.602 54.252 54.840 0.023 0.000 0.808 112 L CB 0.609 42.649 42.059 -0.033 0.000 1.126 112 L HN -0.071 nan 8.230 nan 0.000 0.460 113 R N 0.415 120.889 120.500 -0.043 0.000 2.599 113 R HA 0.457 4.797 4.340 0.000 0.000 0.295 113 R C -1.201 175.051 176.300 -0.081 0.000 0.963 113 R CA -0.920 55.149 56.100 -0.051 0.000 0.883 113 R CB 2.235 32.493 30.300 -0.071 0.000 1.171 113 R HN 0.280 nan 8.270 nan 0.000 0.450 114 V N 4.800 124.668 119.914 -0.076 0.000 2.485 114 V HA -0.067 4.053 4.120 0.000 0.000 0.287 114 V C 1.353 177.426 176.094 -0.035 0.000 1.022 114 V CA 0.319 62.574 62.300 -0.076 0.000 1.067 114 V CB 0.783 32.543 31.823 -0.104 0.000 0.967 114 V HN 0.699 nan 8.190 nan 0.000 0.479 115 L N 4.170 125.379 121.223 -0.024 0.000 2.221 115 L HA 0.320 4.660 4.340 0.000 0.000 0.202 115 L C 0.720 177.639 176.870 0.082 0.000 1.074 115 L CA 1.576 56.441 54.840 0.043 0.000 0.795 115 L CB 0.357 42.427 42.059 0.019 0.000 0.960 115 L HN 0.816 nan 8.230 nan 0.000 0.458 116 N N -1.255 117.469 118.700 0.040 0.000 3.413 116 N HA 0.211 4.951 4.740 0.000 0.000 0.273 116 N C -1.558 173.957 175.510 0.009 0.000 1.458 116 N CA 0.417 53.493 53.050 0.044 0.000 0.860 116 N CB 1.495 40.034 38.487 0.087 0.000 1.556 116 N HN 0.164 nan 8.380 nan 0.000 0.475 117 S N -0.579 115.134 115.700 0.021 0.000 2.567 117 S HA 0.775 5.245 4.470 0.000 0.000 0.270 117 S C -1.888 172.744 174.600 0.054 0.000 1.152 117 S CA -0.744 57.422 58.200 -0.058 0.000 0.835 117 S CB 1.558 64.686 63.200 -0.120 0.000 1.115 117 S HN 0.642 nan 8.310 nan 0.000 0.459 118 Y N -1.218 119.101 120.300 0.031 0.000 2.625 118 Y HA 0.839 5.389 4.550 0.000 0.000 0.338 118 Y C -0.265 175.682 175.900 0.078 0.000 1.123 118 Y CA -0.971 57.153 58.100 0.039 0.000 1.046 118 Y CB 0.967 39.383 38.460 -0.074 0.000 1.299 118 Y HN 0.831 nan 8.280 nan 0.000 0.464 119 S N 0.343 116.169 115.700 0.209 0.000 2.584 119 S HA 0.518 4.988 4.470 0.000 0.000 0.273 119 S C -0.003 174.587 174.600 -0.016 0.000 1.311 119 S CA 0.042 58.187 58.200 -0.092 0.000 1.034 119 S CB 0.663 63.828 63.200 -0.058 0.000 0.939 119 S HN 1.362 nan 8.310 nan 0.000 0.513 120 V N 1.143 121.039 119.914 -0.031 0.000 2.925 120 V HA 0.727 4.847 4.120 0.000 0.000 0.361 120 V C 0.651 177.088 176.094 0.572 0.000 1.361 120 V CA 0.144 62.526 62.300 0.137 0.000 1.184 120 V CB -0.789 31.079 31.823 0.076 0.000 1.245 120 V HN 1.404 nan 8.190 nan 0.000 0.575 121 G N 0.808 109.886 108.800 0.462 0.000 2.631 121 G HA2 0.192 4.152 3.960 0.000 0.000 0.504 121 G HA3 0.192 4.152 3.960 0.000 0.000 0.504 121 G C -0.853 174.348 174.900 0.502 0.000 1.306 121 G CA 0.041 45.438 45.100 0.494 0.000 0.897 121 G HN 1.562 nan 8.290 nan 0.000 0.520 122 Q N -1.026 119.067 119.800 0.489 0.000 2.702 122 Q HA 0.640 4.980 4.340 0.000 0.000 0.289 122 Q C -0.943 175.287 176.000 0.384 0.000 0.923 122 Q CA -0.243 55.800 55.803 0.400 0.000 0.787 122 Q CB 1.644 30.473 28.738 0.152 0.000 1.476 122 Q HN 0.827 nan 8.270 nan 0.000 0.402 123 D N 0.193 120.759 120.400 0.276 0.000 2.577 123 D HA 0.360 5.000 4.640 0.000 0.000 0.248 123 D C 1.024 177.385 176.300 0.103 0.000 1.181 123 D CA 0.048 54.183 54.000 0.224 0.000 1.083 123 D CB -0.376 40.590 40.800 0.275 0.000 1.198 123 D HN 0.661 nan 8.370 nan 0.000 0.626 124 G N -1.428 107.419 108.800 0.079 0.000 2.534 124 G HA2 -0.126 3.834 3.960 0.000 0.000 0.217 124 G HA3 -0.126 3.834 3.960 0.000 0.000 0.217 124 G C 1.052 175.961 174.900 0.015 0.000 1.128 124 G CA 0.553 45.681 45.100 0.047 0.000 0.784 124 G HN 0.553 nan 8.290 nan 0.000 0.542 125 R N -0.503 119.990 120.500 -0.011 0.000 2.549 125 R HA 0.254 4.594 4.340 0.000 0.000 0.361 125 R C 0.033 176.265 176.300 -0.113 0.000 0.969 125 R CA -0.247 55.826 56.100 -0.045 0.000 1.158 125 R CB -0.067 30.216 30.300 -0.028 0.000 1.456 125 R HN 0.479 nan 8.270 nan 0.000 0.540 126 Q N 0.637 120.318 119.800 -0.198 0.000 2.575 126 Q HA 0.494 4.834 4.340 0.000 0.000 0.290 126 Q C -1.777 173.956 176.000 -0.445 0.000 0.963 126 Q CA -1.189 54.397 55.803 -0.361 0.000 0.783 126 Q CB 1.897 30.307 28.738 -0.545 0.000 1.467 126 Q HN -0.029 nan 8.270 nan 0.000 0.402 127 K N 0.718 120.861 120.400 -0.429 0.000 2.371 127 K HA 0.520 4.840 4.320 0.000 0.000 0.251 127 K C -1.391 175.028 176.600 -0.300 0.000 0.934 127 K CA -0.628 55.510 56.287 -0.249 0.000 0.798 127 K CB 1.979 34.466 32.500 -0.022 0.000 1.204 127 K HN 0.452 nan 8.250 nan 0.000 0.427 128 W N 1.764 123.044 121.300 -0.033 0.000 2.573 128 W HA 0.314 4.974 4.660 0.000 0.000 0.326 128 W C -0.173 176.168 176.519 -0.298 0.000 1.049 128 W CA -0.454 56.820 57.345 -0.117 0.000 1.220 128 W CB 1.633 30.987 29.460 -0.176 0.000 1.373 128 W HN 0.622 nan 8.180 nan 0.000 0.507 129 H N 0.293 119.370 119.070 0.012 0.000 2.806 129 H HA 0.241 4.797 4.556 0.000 0.000 0.367 129 H C -0.616 174.531 175.328 -0.302 0.000 1.136 129 H CA -0.631 55.328 56.048 -0.149 0.000 1.178 129 H CB 2.284 31.967 29.762 -0.131 0.000 1.718 129 H HN 0.214 nan 8.280 nan 0.000 0.540 130 E N 2.034 121.935 120.200 -0.498 0.000 2.156 130 E HA 0.390 4.740 4.350 0.000 0.000 0.279 130 E C -0.762 175.496 176.600 -0.570 0.000 0.965 130 E CA -0.814 55.233 56.400 -0.588 0.000 0.789 130 E CB 2.491 31.739 29.700 -0.754 0.000 1.098 130 E HN 0.146 nan 8.360 nan 0.000 0.397 131 V N 4.556 124.296 119.914 -0.291 0.000 2.435 131 V HA 0.326 4.446 4.120 0.000 0.000 0.290 131 V C 0.114 176.121 176.094 -0.144 0.000 1.030 131 V CA -0.694 61.490 62.300 -0.193 0.000 0.881 131 V CB 1.216 32.967 31.823 -0.120 0.000 0.983 131 V HN 0.599 nan 8.190 nan 0.000 0.445 132 I N 6.041 126.562 120.570 -0.082 0.000 2.312 132 I HA 0.345 4.515 4.170 0.000 0.000 0.291 132 I C -0.598 175.477 176.117 -0.071 0.000 1.031 132 I CA -0.070 61.214 61.300 -0.026 0.000 1.293 132 I CB 0.873 38.918 38.000 0.075 0.000 1.403 132 I HN 0.385 nan 8.210 nan 0.000 0.484 133 L N 7.421 128.562 121.223 -0.138 0.000 2.330 133 L HA 0.585 4.925 4.340 0.000 0.000 0.271 133 L C -0.366 176.405 176.870 -0.166 0.000 1.013 133 L CA -0.523 54.211 54.840 -0.176 0.000 0.816 133 L CB 1.644 43.526 42.059 -0.296 0.000 1.287 133 L HN 0.336 nan 8.230 nan 0.000 0.435 134 I N 0.745 121.222 120.570 -0.154 0.000 2.608 134 I HA 0.258 4.428 4.170 0.000 0.000 0.295 134 I C -0.731 175.309 176.117 -0.129 0.000 1.049 134 I CA -0.516 60.690 61.300 -0.157 0.000 1.063 134 I CB 1.866 39.748 38.000 -0.196 0.000 1.248 134 I HN 0.540 nan 8.210 nan 0.000 0.424 135 D N 8.190 128.527 120.400 -0.105 0.000 2.411 135 D HA 0.238 4.878 4.640 0.000 0.000 0.225 135 D C -1.510 174.762 176.300 -0.046 0.000 1.156 135 D CA -1.993 51.979 54.000 -0.047 0.000 0.874 135 D CB 1.514 42.318 40.800 0.006 0.000 1.034 135 D HN 0.226 nan 8.370 nan 0.000 0.502 136 P HA -0.089 nan 4.420 nan 0.000 0.225 136 P C 0.469 177.748 177.300 -0.034 0.000 1.148 136 P CA 0.609 63.665 63.100 -0.072 0.000 0.779 136 P CB 0.561 32.218 31.700 -0.070 0.000 0.780 137 N N -1.557 117.139 118.700 -0.008 0.000 2.373 137 N HA -0.038 4.702 4.740 0.000 0.000 0.181 137 N C 0.645 176.154 175.510 -0.001 0.000 1.082 137 N CA 0.206 53.252 53.050 -0.007 0.000 0.885 137 N CB -0.301 38.180 38.487 -0.010 0.000 0.977 137 N HN 0.294 nan 8.380 nan 0.000 0.462 138 H N 3.551 122.592 119.070 -0.049 0.000 2.690 138 H HA 0.118 4.674 4.556 0.000 0.000 0.314 138 H C -1.440 173.859 175.328 -0.049 0.000 1.069 138 H CA -1.552 54.469 56.048 -0.045 0.000 1.436 138 H CB 1.667 31.399 29.762 -0.051 0.000 1.462 138 H HN -0.022 nan 8.280 nan 0.000 0.511 139 P HA -0.140 nan 4.420 nan 0.000 0.221 139 P C 0.986 178.379 177.300 0.156 0.000 1.145 139 P CA 1.210 64.358 63.100 0.080 0.000 0.795 139 P CB 0.134 31.828 31.700 -0.009 0.000 0.775 140 A N -0.546 122.491 122.820 0.362 0.000 2.067 140 A HA -0.064 4.256 4.320 0.000 0.000 0.219 140 A C 2.211 179.786 177.584 -0.014 0.000 1.158 140 A CA 1.012 53.101 52.037 0.086 0.000 0.661 140 A CB -1.120 17.797 19.000 -0.139 0.000 0.801 140 A HN 0.202 nan 8.150 nan 0.000 0.452 141 I N -1.759 118.812 120.570 0.003 0.000 3.526 141 I HA -0.087 4.083 4.170 0.000 0.000 0.294 141 I C 2.288 178.377 176.117 -0.047 0.000 1.229 141 I CA 0.273 61.537 61.300 -0.059 0.000 1.408 141 I CB -0.103 37.842 38.000 -0.092 0.000 1.127 141 I HN 0.314 nan 8.210 nan 0.000 0.439 142 Q N 0.909 120.702 119.800 -0.011 0.000 2.224 142 Q HA -0.111 4.229 4.340 0.000 0.000 0.203 142 Q C 0.952 176.946 176.000 -0.010 0.000 0.970 142 Q CA 1.020 56.813 55.803 -0.017 0.000 0.865 142 Q CB -0.027 28.707 28.738 -0.006 0.000 0.922 142 Q HN 0.450 nan 8.270 nan 0.000 0.445 143 N N 0.433 119.131 118.700 -0.003 0.000 2.236 143 N HA -0.006 4.734 4.740 0.000 0.000 0.196 143 N C -0.574 174.934 175.510 -0.004 0.000 1.114 143 N CA 0.239 53.289 53.050 0.000 0.000 0.859 143 N CB 0.416 38.907 38.487 0.006 0.000 0.982 143 N HN 0.115 nan 8.380 nan 0.000 0.493 144 D N 1.204 121.595 120.400 -0.016 0.000 2.325 144 D HA 0.037 4.677 4.640 0.000 0.000 0.251 144 D C 0.251 176.556 176.300 0.008 0.000 1.196 144 D CA -0.044 53.946 54.000 -0.017 0.000 0.866 144 D CB 0.858 41.630 40.800 -0.046 0.000 1.101 144 D HN 0.040 nan 8.370 nan 0.000 0.476 145 D N 2.496 122.910 120.400 0.023 0.000 2.350 145 D HA -0.116 4.524 4.640 0.000 0.000 0.216 145 D C 0.375 176.726 176.300 0.085 0.000 0.968 145 D CA 0.718 54.747 54.000 0.048 0.000 0.894 145 D CB 0.586 41.408 40.800 0.036 0.000 0.909 145 D HN 0.477 nan 8.370 nan 0.000 0.520 146 D N -0.527 119.921 120.400 0.079 0.000 2.388 146 D HA 0.112 4.752 4.640 0.000 0.000 0.208 146 D C 1.872 178.301 176.300 0.215 0.000 1.035 146 D CA 0.176 54.255 54.000 0.132 0.000 0.875 146 D CB 0.730 41.576 40.800 0.077 0.000 0.984 146 D HN 0.225 nan 8.370 nan 0.000 0.508 147 L N 0.235 121.493 121.223 0.060 0.000 2.878 147 L HA 0.079 4.419 4.340 0.000 0.000 0.253 147 L C 1.912 178.550 176.870 -0.387 0.000 1.135 147 L CA 0.150 54.888 54.840 -0.170 0.000 0.943 147 L CB 0.308 42.256 42.059 -0.184 0.000 1.307 147 L HN -0.119 nan 8.230 nan 0.000 0.545 148 S N 0.684 116.302 115.700 -0.137 0.000 2.465 148 S HA -0.191 4.279 4.470 0.000 0.000 0.241 148 S C 1.765 176.304 174.600 -0.101 0.000 1.000 148 S CA 0.746 58.876 58.200 -0.117 0.000 0.964 148 S CB -0.651 62.539 63.200 -0.016 0.000 0.763 148 S HN 0.680 nan 8.310 nan 0.000 0.512 149 W N 1.012 122.309 121.300 -0.006 0.000 2.392 149 W HA 0.075 4.735 4.660 0.000 0.000 0.279 149 W C 1.639 178.157 176.519 -0.003 0.000 1.225 149 W CA 0.159 57.501 57.345 -0.004 0.000 1.233 149 W CB -0.841 28.615 29.460 -0.006 0.000 1.122 149 W HN 0.344 nan 8.180 nan 0.000 0.561 150 I N 1.137 121.179 120.570 -0.880 0.000 3.176 150 I HA -0.172 3.998 4.170 0.000 0.000 0.275 150 I C 1.518 177.446 176.117 -0.316 0.000 1.298 150 I CA 0.705 61.508 61.300 -0.830 0.000 1.445 150 I CB -0.081 37.149 38.000 -1.284 0.000 1.075 150 I HN -0.062 nan 8.210 nan 0.000 0.482 151 C N 1.142 120.319 119.300 -0.205 0.000 2.514 151 C HA 0.296 4.756 4.460 0.000 0.000 0.271 151 C C 1.621 176.592 174.990 -0.031 0.000 1.399 151 C CA -0.243 58.714 59.018 -0.101 0.000 1.765 151 C CB -1.502 26.191 27.740 -0.079 0.000 1.893 151 C HN 0.523 nan 8.230 nan 0.000 0.531 152 A N 1.505 124.331 122.820 0.010 0.000 2.498 152 A HA 0.123 4.443 4.320 0.000 0.000 0.239 152 A C 1.057 178.663 177.584 0.036 0.000 1.068 152 A CA 0.222 52.283 52.037 0.041 0.000 0.766 152 A CB 0.202 19.252 19.000 0.083 0.000 1.003 152 A HN 0.453 nan 8.150 nan 0.000 0.497 153 D N 1.349 121.768 120.400 0.031 0.000 2.158 153 D HA -0.197 4.443 4.640 0.000 0.000 0.197 153 D C 1.242 177.566 176.300 0.041 0.000 0.995 153 D CA 2.154 56.172 54.000 0.030 0.000 0.846 153 D CB -0.278 40.537 40.800 0.025 0.000 0.941 153 D HN 0.866 nan 8.370 nan 0.000 0.456 154 D N -0.397 120.033 120.400 0.050 0.000 2.378 154 D HA -0.101 4.539 4.640 0.000 0.000 0.227 154 D C 1.305 177.650 176.300 0.076 0.000 1.012 154 D CA 0.454 54.489 54.000 0.058 0.000 0.905 154 D CB -0.157 40.676 40.800 0.055 0.000 0.895 154 D HN 0.036 nan 8.370 nan 0.000 0.532 155 Q N 0.059 119.908 119.800 0.081 0.000 2.280 155 Q HA 0.304 4.644 4.340 0.000 0.000 0.201 155 Q C 0.123 176.163 176.000 0.067 0.000 0.890 155 Q CA -0.053 55.809 55.803 0.098 0.000 0.947 155 Q CB 0.699 29.506 28.738 0.115 0.000 1.081 155 Q HN 0.429 nan 8.270 nan 0.000 0.502 156 A N 1.678 124.535 122.820 0.061 0.000 2.492 156 A HA 0.102 4.422 4.320 0.000 0.000 0.254 156 A C 0.225 177.872 177.584 0.105 0.000 1.091 156 A CA -0.017 52.060 52.037 0.067 0.000 0.768 156 A CB 0.116 19.150 19.000 0.056 0.000 1.028 156 A HN 0.396 nan 8.150 nan 0.000 0.498 157 D N 0.813 121.298 120.400 0.141 0.000 2.837 157 D HA -0.232 4.408 4.640 0.000 0.000 0.230 157 D C 1.407 177.806 176.300 0.165 0.000 1.152 157 D CA 1.278 55.438 54.000 0.265 0.000 0.736 157 D CB -0.715 40.316 40.800 0.384 0.000 1.084 157 D HN 0.958 nan 8.370 nan 0.000 0.429 158 R N -0.317 120.228 120.500 0.075 0.000 2.154 158 R HA -0.172 4.168 4.340 0.000 0.000 0.248 158 R C 2.005 178.296 176.300 -0.014 0.000 1.155 158 R CA 1.694 57.824 56.100 0.050 0.000 0.979 158 R CB -0.723 29.618 30.300 0.069 0.000 0.869 158 R HN 0.297 nan 8.270 nan 0.000 0.452 159 V N 1.039 120.868 119.914 -0.142 0.000 2.358 159 V HA -0.167 3.953 4.120 0.000 0.000 0.246 159 V C 1.758 177.695 176.094 -0.262 0.000 1.047 159 V CA 1.532 63.667 62.300 -0.275 0.000 1.035 159 V CB -0.434 31.095 31.823 -0.490 0.000 0.658 159 V HN 0.360 nan 8.190 nan 0.000 0.452 160 F N 0.356 120.313 119.950 0.012 0.000 2.641 160 F HA 0.035 4.562 4.527 0.000 0.000 0.298 160 F C 2.229 178.034 175.800 0.007 0.000 1.146 160 F CA 0.847 58.851 58.000 0.007 0.000 1.464 160 F CB -0.126 38.878 39.000 0.007 0.000 1.101 160 F HN 0.106 nan 8.300 nan 0.000 0.585 161 R N -0.344 120.233 120.500 0.129 0.000 2.543 161 R HA 0.264 4.604 4.340 0.000 0.000 0.323 161 R C 1.222 177.548 176.300 0.044 0.000 1.002 161 R CA 0.407 56.560 56.100 0.087 0.000 1.106 161 R CB 0.618 30.970 30.300 0.086 0.000 1.280 161 R HN 0.192 nan 8.270 nan 0.000 0.549 162 G N 1.586 110.397 108.800 0.018 0.000 2.198 162 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 162 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 162 G C 0.596 175.497 174.900 0.001 0.000 1.025 162 G CA 0.071 45.170 45.100 -0.001 0.000 0.769 162 G HN 0.308 nan 8.290 nan 0.000 0.507 163 L N -0.089 121.139 121.223 0.010 0.000 2.554 163 L HA 0.097 4.437 4.340 0.000 0.000 0.226 163 L C 1.826 178.709 176.870 0.022 0.000 1.137 163 L CA 0.598 55.452 54.840 0.022 0.000 0.863 163 L CB -0.377 41.712 42.059 0.049 0.000 0.985 163 L HN 0.279 nan 8.230 nan 0.000 0.451 164 T N -0.198 114.357 114.554 0.003 0.000 2.802 164 T HA 0.157 4.507 4.350 0.000 0.000 0.305 164 T C 1.405 176.104 174.700 -0.001 0.000 1.053 164 T CA 0.431 62.533 62.100 0.003 0.000 1.058 164 T CB 1.725 70.572 68.868 -0.035 0.000 0.988 164 T HN 0.350 nan 8.240 nan 0.000 0.539 165 G N 0.912 109.716 108.800 0.007 0.000 2.421 165 G HA2 -0.132 3.828 3.960 0.000 0.000 0.216 165 G HA3 -0.132 3.828 3.960 0.000 0.000 0.216 165 G C 1.735 176.631 174.900 -0.006 0.000 1.171 165 G CA 0.816 45.916 45.100 0.001 0.000 0.775 165 G HN 0.802 nan 8.290 nan 0.000 0.543 166 A N 0.660 123.472 122.820 -0.013 0.000 2.015 166 A HA 0.220 4.540 4.320 0.000 0.000 0.219 166 A C 2.606 180.173 177.584 -0.027 0.000 1.163 166 A CA 1.913 53.936 52.037 -0.022 0.000 0.646 166 A CB -0.774 18.199 19.000 -0.045 0.000 0.806 166 A HN 0.503 nan 8.150 nan 0.000 0.448 167 G N -0.355 108.427 108.800 -0.030 0.000 2.414 167 G HA2 -0.195 3.765 3.960 0.000 0.000 0.215 167 G HA3 -0.195 3.765 3.960 0.000 0.000 0.215 167 G C 1.758 176.649 174.900 -0.015 0.000 1.188 167 G CA 0.772 45.856 45.100 -0.026 0.000 0.783 167 G HN 0.542 nan 8.290 nan 0.000 0.537 168 R N -0.012 120.481 120.500 -0.012 0.000 2.096 168 R HA 0.027 4.367 4.340 0.000 0.000 0.235 168 R C 2.829 179.124 176.300 -0.008 0.000 1.127 168 R CA 1.057 57.151 56.100 -0.010 0.000 0.968 168 R CB -0.209 30.083 30.300 -0.013 0.000 0.861 168 R HN 0.277 nan 8.270 nan 0.000 0.440 169 R N 0.079 120.575 120.500 -0.007 0.000 2.066 169 R HA -0.091 4.249 4.340 0.000 0.000 0.232 169 R C 2.010 178.308 176.300 -0.003 0.000 1.131 169 R CA 1.516 57.614 56.100 -0.003 0.000 0.955 169 R CB -0.412 29.888 30.300 0.001 0.000 0.851 169 R HN 0.164 nan 8.270 nan 0.000 0.432 170 N N 1.052 119.748 118.700 -0.006 0.000 2.364 170 N HA -0.133 4.607 4.740 0.000 0.000 0.183 170 N C 1.101 176.609 175.510 -0.003 0.000 1.022 170 N CA 1.055 54.101 53.050 -0.006 0.000 0.883 170 N CB 0.142 38.621 38.487 -0.013 0.000 0.965 170 N HN 0.094 nan 8.380 nan 0.000 0.438 171 R N -0.817 119.681 120.500 -0.004 0.000 2.310 171 R HA 0.179 4.519 4.340 0.000 0.000 0.202 171 R C 0.653 176.953 176.300 -0.001 0.000 0.933 171 R CA 0.532 56.631 56.100 -0.001 0.000 1.054 171 R CB 0.011 30.310 30.300 -0.001 0.000 0.985 171 R HN 0.241 nan 8.270 nan 0.000 0.489 172 G N 1.527 110.327 108.800 -0.001 0.000 2.246 172 G HA2 -0.252 3.708 3.960 0.000 0.000 0.273 172 G HA3 -0.252 3.708 3.960 0.000 0.000 0.273 172 G C 0.415 175.314 174.900 -0.002 0.000 1.055 172 G CA -0.068 45.031 45.100 -0.000 0.000 0.851 172 G HN 0.335 nan 8.290 nan 0.000 0.500 173 L N -0.047 121.174 121.223 -0.004 0.000 2.607 173 L HA 0.121 4.461 4.340 0.000 0.000 0.228 173 L C 2.565 179.431 176.870 -0.007 0.000 1.123 173 L CA 0.672 55.508 54.840 -0.006 0.000 0.890 173 L CB 0.010 42.064 42.059 -0.008 0.000 1.103 173 L HN 0.295 nan 8.230 nan 0.000 0.468 174 S N 0.361 116.058 115.700 -0.005 0.000 2.359 174 S HA -0.094 4.376 4.470 0.000 0.000 0.224 174 S C 1.313 175.910 174.600 -0.005 0.000 1.035 174 S CA 1.098 59.295 58.200 -0.005 0.000 1.018 174 S CB -0.388 62.812 63.200 -0.001 0.000 0.876 174 S HN 0.533 nan 8.310 nan 0.000 0.448 175 G N 0.830 109.628 108.800 -0.003 0.000 2.361 175 G HA2 0.259 4.219 3.960 0.000 0.000 0.260 175 G HA3 0.259 4.219 3.960 0.000 0.000 0.260 175 G C 0.295 175.192 174.900 -0.005 0.000 1.261 175 G CA -0.453 44.645 45.100 -0.003 0.000 0.897 175 G HN 0.324 nan 8.290 nan 0.000 0.499 176 K N 1.910 122.306 120.400 -0.006 0.000 2.379 176 K HA 0.118 4.438 4.320 0.000 0.000 0.194 176 K C 1.592 178.188 176.600 -0.005 0.000 1.031 176 K CA 0.494 56.776 56.287 -0.007 0.000 1.037 176 K CB 0.808 33.303 32.500 -0.009 0.000 0.824 176 K HN 0.540 nan 8.250 nan 0.000 0.516 177 G N 1.094 109.891 108.800 -0.004 0.000 3.407 177 G HA2 0.089 4.049 3.960 0.000 0.000 0.187 177 G HA3 0.089 4.049 3.960 0.000 0.000 0.187 177 G C -0.935 173.963 174.900 -0.002 0.000 1.262 177 G CA -0.473 44.625 45.100 -0.003 0.000 0.808 177 G HN -0.051 nan 8.290 nan 0.000 0.687 178 K N 0.638 121.037 120.400 -0.001 0.000 2.561 178 K HA 0.268 4.588 4.320 0.000 0.000 0.280 178 K C 1.179 177.779 176.600 -0.000 0.000 0.975 178 K CA 1.319 57.605 56.287 -0.001 0.000 1.024 178 K CB 0.011 32.511 32.500 -0.000 0.000 0.883 178 K HN 1.251 nan 8.250 nan 0.000 0.496 179 G N 1.767 110.567 108.800 0.000 0.000 2.225 179 G HA2 -0.297 3.663 3.960 0.000 0.000 0.254 179 G HA3 -0.297 3.663 3.960 0.000 0.000 0.254 179 G C 0.279 175.179 174.900 0.000 0.000 0.988 179 G CA 0.562 45.663 45.100 0.000 0.000 0.625 179 G HN 0.799 nan 8.290 nan 0.000 0.527 180 S N -0.121 115.578 115.700 -0.001 0.000 2.526 180 S HA 0.535 5.005 4.470 0.000 0.000 0.245 180 S C 1.007 175.606 174.600 -0.001 0.000 1.103 180 S CA 0.625 58.825 58.200 -0.001 0.000 1.095 180 S CB 0.879 64.078 63.200 -0.002 0.000 0.826 180 S HN 0.329 nan 8.310 nan 0.000 0.468 181 E N 2.341 122.540 120.200 -0.001 0.000 2.107 181 E HA 0.030 4.380 4.350 0.000 0.000 0.191 181 E C 1.560 178.160 176.600 -0.000 0.000 0.982 181 E CA 0.897 57.296 56.400 -0.001 0.000 0.809 181 E CB 0.029 29.729 29.700 -0.000 0.000 0.756 181 E HN 0.458 nan 8.360 nan 0.000 0.459 182 K N 0.040 120.440 120.400 0.000 0.000 2.374 182 K HA 0.128 4.448 4.320 0.000 0.000 0.196 182 K C 1.531 178.131 176.600 0.001 0.000 1.023 182 K CA 0.933 57.220 56.287 0.000 0.000 1.103 182 K CB 0.771 33.272 32.500 0.001 0.000 0.848 182 K HN 0.243 nan 8.250 nan 0.000 0.528 183 T N -1.896 112.658 114.554 0.000 0.000 3.042 183 T HA 0.074 4.424 4.350 0.000 0.000 0.245 183 T C 1.081 175.781 174.700 -0.001 0.000 1.029 183 T CA -0.153 61.947 62.100 0.000 0.000 1.120 183 T CB 0.329 69.197 68.868 -0.000 0.000 0.917 183 T HN 0.017 nan 8.240 nan 0.000 0.467 184 R N 2.100 122.599 120.500 -0.002 0.000 2.540 184 R HA 0.398 4.738 4.340 0.000 0.000 0.287 184 R C -1.801 174.498 176.300 -0.002 0.000 0.980 184 R CA -2.035 54.063 56.100 -0.003 0.000 0.966 184 R CB 1.345 31.642 30.300 -0.004 0.000 1.106 184 R HN 0.079 nan 8.270 nan 0.000 0.480 185 P HA 0.006 nan 4.420 nan 0.000 0.236 185 P C -0.572 176.728 177.300 0.000 0.000 1.177 185 P CA 0.516 63.615 63.100 -0.002 0.000 0.773 185 P CB 0.454 32.153 31.700 -0.002 0.000 0.878 186 S N -1.891 113.810 115.700 0.001 0.000 2.552 186 S HA 0.293 4.763 4.470 0.000 0.000 0.272 186 S C 0.517 175.120 174.600 0.004 0.000 1.150 186 S CA -0.830 57.372 58.200 0.004 0.000 0.849 186 S CB 0.560 63.763 63.200 0.006 0.000 1.113 186 S HN -0.150 nan 8.310 nan 0.000 0.458 187 L N 1.612 122.838 121.223 0.005 0.000 2.017 187 L HA 0.022 4.362 4.340 0.000 0.000 0.208 187 L C 2.997 179.870 176.870 0.005 0.000 1.073 187 L CA 1.508 56.351 54.840 0.005 0.000 0.745 187 L CB -0.429 41.633 42.059 0.005 0.000 0.894 187 L HN 0.843 nan 8.230 nan 0.000 0.432 188 R N 0.104 120.608 120.500 0.007 0.000 2.096 188 R HA -0.184 4.156 4.340 0.000 0.000 0.235 188 R C 2.571 178.874 176.300 0.005 0.000 1.127 188 R CA 1.760 57.864 56.100 0.007 0.000 0.968 188 R CB -0.174 30.131 30.300 0.009 0.000 0.861 188 R HN 0.452 nan 8.270 nan 0.000 0.440 189 S N 0.155 115.858 115.700 0.005 0.000 2.423 189 S HA -0.048 4.422 4.470 0.000 0.000 0.231 189 S C 1.118 175.719 174.600 0.003 0.000 1.014 189 S CA 0.869 59.071 58.200 0.004 0.000 0.965 189 S CB -0.100 63.102 63.200 0.004 0.000 0.785 189 S HN 0.332 nan 8.310 nan 0.000 0.495 190 N N 1.404 120.106 118.700 0.003 0.000 2.346 190 N HA 0.217 4.957 4.740 0.000 0.000 0.225 190 N C 1.069 176.580 175.510 0.002 0.000 1.144 190 N CA 0.655 53.706 53.050 0.002 0.000 0.837 190 N CB 0.269 38.757 38.487 0.002 0.000 1.069 190 N HN 0.686 nan 8.380 nan 0.000 0.487 191 G N 0.561 109.363 108.800 0.002 0.000 2.155 191 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 191 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 191 G C 0.721 175.622 174.900 0.002 0.000 0.983 191 G CA 0.509 45.610 45.100 0.002 0.000 0.676 191 G HN 0.720 nan 8.290 nan 0.000 0.528 192 G N -0.900 107.902 108.800 0.003 0.000 2.289 192 G HA2 -0.182 3.778 3.960 0.000 0.000 0.280 192 G HA3 -0.182 3.778 3.960 0.000 0.000 0.280 192 G C 0.443 175.345 174.900 0.002 0.000 1.089 192 G CA 1.142 46.243 45.100 0.003 0.000 0.939 192 G HN 1.081 nan 8.290 nan 0.000 0.499 193 K N -0.309 120.093 120.400 0.002 0.000 2.413 193 K HA 0.330 4.650 4.320 0.000 0.000 0.204 193 K C 1.770 178.371 176.600 0.002 0.000 1.041 193 K CA 0.066 56.354 56.287 0.002 0.000 1.082 193 K CB 0.925 33.426 32.500 0.001 0.000 0.871 193 K HN 0.470 nan 8.250 nan 0.000 0.535 194 G N 0.000 108.801 108.800 0.002 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 0.002 0.000 0.502 194 G HN 0.000 nan 8.290 nan 0.000 0.925