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 2ow4_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFSF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FDATFTFLIK DATA SEQUENCE SSDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.020 19.000 0.033 0.000 0.831 2 D N 0.763 121.160 120.400 -0.005 0.000 2.383 2 D HA 0.552 5.192 4.640 0.000 0.000 0.248 2 D C -0.376 175.940 176.300 0.027 0.000 1.170 2 D CA 0.563 54.558 54.000 -0.008 0.000 0.977 2 D CB 0.842 41.604 40.800 -0.064 0.000 1.120 2 D HN 0.374 nan 8.370 nan 0.000 0.481 3 T N 1.283 115.862 114.554 0.041 0.000 2.770 3 T HA 0.463 4.813 4.350 0.000 0.000 0.283 3 T C -0.228 174.510 174.700 0.064 0.000 0.988 3 T CA -0.570 61.577 62.100 0.079 0.000 0.957 3 T CB 0.588 69.514 68.868 0.097 0.000 0.930 3 T HN 0.095 nan 8.240 nan 0.000 0.443 4 I N 3.821 124.443 120.570 0.087 0.000 2.466 4 I HA 0.477 4.647 4.170 0.000 0.000 0.289 4 I C -0.440 175.767 176.117 0.150 0.000 1.026 4 I CA -0.899 60.425 61.300 0.039 0.000 1.078 4 I CB 1.892 39.728 38.000 -0.274 0.000 1.249 4 I HN 0.311 nan 8.210 nan 0.000 0.429 5 V N 5.135 125.124 119.914 0.125 0.000 2.495 5 V HA 0.890 5.010 4.120 0.000 0.000 0.298 5 V C 0.017 176.197 176.094 0.144 0.000 1.031 5 V CA -0.422 61.971 62.300 0.155 0.000 0.871 5 V CB 1.802 33.709 31.823 0.140 0.000 0.988 5 V HN 0.924 nan 8.190 nan 0.000 0.432 6 A N 4.121 127.056 122.820 0.192 0.000 2.572 6 A HA 0.875 5.195 4.320 0.000 0.000 0.295 6 A C -1.442 176.285 177.584 0.238 0.000 1.072 6 A CA -0.551 51.600 52.037 0.191 0.000 0.691 6 A CB 2.145 21.234 19.000 0.147 0.000 1.291 6 A HN 0.587 nan 8.150 nan 0.000 0.404 7 V N 2.372 122.462 119.914 0.294 0.000 2.347 7 V HA 0.396 4.516 4.120 0.000 0.000 0.280 7 V C -0.097 176.102 176.094 0.176 0.000 1.021 7 V CA -0.325 62.126 62.300 0.253 0.000 0.847 7 V CB 1.111 33.128 31.823 0.323 0.000 0.990 7 V HN 0.967 nan 8.190 nan 0.000 0.444 8 E N 5.369 125.628 120.200 0.098 0.000 2.191 8 E HA 0.627 4.977 4.350 0.000 0.000 0.278 8 E C -1.419 175.125 176.600 -0.094 0.000 0.972 8 E CA -0.968 55.449 56.400 0.030 0.000 0.804 8 E CB 1.785 31.519 29.700 0.057 0.000 1.110 8 E HN 0.341 nan 8.360 nan 0.000 0.394 9 L N 3.253 124.367 121.223 -0.181 0.000 2.287 9 L HA 0.241 4.581 4.340 0.000 0.000 0.280 9 L C -0.572 176.253 176.870 -0.074 0.000 1.055 9 L CA -0.225 54.358 54.840 -0.427 0.000 0.863 9 L CB 0.621 42.263 42.059 -0.695 0.000 1.245 9 L HN 0.611 nan 8.230 nan 0.000 0.432 10 D N 0.979 121.340 120.400 -0.065 0.000 2.359 10 D HA 0.167 4.807 4.640 0.000 0.000 0.230 10 D C 1.162 177.522 176.300 0.101 0.000 1.118 10 D CA -0.045 53.898 54.000 -0.094 0.000 0.844 10 D CB 1.392 41.873 40.800 -0.531 0.000 1.059 10 D HN 0.585 nan 8.370 nan 0.000 0.493 11 T N 1.071 115.767 114.554 0.237 0.000 3.067 11 T HA 0.007 4.357 4.350 0.000 0.000 0.257 11 T C 0.597 175.437 174.700 0.235 0.000 1.105 11 T CA 0.248 62.489 62.100 0.234 0.000 1.104 11 T CB -0.095 68.903 68.868 0.217 0.000 0.925 11 T HN 0.363 nan 8.240 nan 0.000 0.498 12 Y N 2.477 122.847 120.300 0.116 0.000 2.332 12 Y HA 0.482 5.032 4.550 -0.000 0.000 0.326 12 Y C -3.091 172.903 175.900 0.157 0.000 0.978 12 Y CA -3.214 54.969 58.100 0.138 0.000 1.205 12 Y CB 1.845 40.391 38.460 0.144 0.000 1.131 12 Y HN -0.067 nan 8.280 nan 0.000 0.462 13 P HA 0.119 nan 4.420 nan 0.000 0.265 13 P C -1.265 175.921 177.300 -0.190 0.000 1.222 13 P CA 0.326 63.349 63.100 -0.129 0.000 0.767 13 P CB 0.298 31.886 31.700 -0.185 0.000 0.801 14 N N 1.225 119.955 118.700 0.050 0.000 3.091 14 N HA 0.079 4.819 4.740 0.000 0.000 0.255 14 N C 1.132 176.647 175.510 0.007 0.000 1.204 14 N CA -0.250 52.855 53.050 0.092 0.000 0.990 14 N CB 0.158 38.748 38.487 0.172 0.000 1.260 14 N HN 0.339 nan 8.380 nan 0.000 0.502 15 T N -2.588 111.938 114.554 -0.047 0.000 2.962 15 T HA -0.195 4.155 4.350 0.000 0.000 0.270 15 T C 1.393 176.065 174.700 -0.048 0.000 1.088 15 T CA 0.956 63.011 62.100 -0.075 0.000 1.127 15 T CB -0.105 68.707 68.868 -0.094 0.000 0.883 15 T HN 0.397 nan 8.240 nan 0.000 0.493 16 D N 2.736 123.125 120.400 -0.019 0.000 2.310 16 D HA -0.096 4.544 4.640 0.000 0.000 0.212 16 D C 1.507 177.797 176.300 -0.017 0.000 0.965 16 D CA 0.607 54.599 54.000 -0.013 0.000 0.879 16 D CB -0.525 40.277 40.800 0.003 0.000 0.921 16 D HN 0.779 nan 8.370 nan 0.000 0.510 17 I N -5.105 115.456 120.570 -0.016 0.000 3.654 17 I HA 0.629 4.799 4.170 0.000 0.000 0.337 17 I C 1.066 177.155 176.117 -0.048 0.000 1.568 17 I CA -0.297 60.987 61.300 -0.027 0.000 1.115 17 I CB 0.773 38.765 38.000 -0.014 0.000 1.300 17 I HN -0.000 nan 8.210 nan 0.000 0.471 18 G N 0.364 109.126 108.800 -0.064 0.000 2.175 18 G HA2 -0.245 3.715 3.960 0.000 0.000 0.244 18 G HA3 -0.245 3.715 3.960 0.000 0.000 0.244 18 G C -0.160 174.656 174.900 -0.140 0.000 0.982 18 G CA 0.060 45.105 45.100 -0.093 0.000 0.641 18 G HN 0.489 nan 8.290 nan 0.000 0.527 19 D N 2.223 122.544 120.400 -0.132 0.000 2.443 19 D HA 0.386 5.026 4.640 0.000 0.000 0.239 19 D C -1.232 174.837 176.300 -0.385 0.000 1.136 19 D CA -0.679 53.170 54.000 -0.252 0.000 0.879 19 D CB 1.033 41.795 40.800 -0.064 0.000 1.195 19 D HN 0.239 nan 8.370 nan 0.000 0.443 20 P HA 0.000 nan 4.420 nan 0.000 0.273 20 P C 0.340 177.220 177.300 -0.700 0.000 1.250 20 P CA -0.182 62.461 63.100 -0.761 0.000 0.793 20 P CB 0.436 31.418 31.700 -1.198 0.000 1.011 21 S N -0.860 114.457 115.700 -0.638 0.000 2.660 21 S HA 0.000 4.470 4.470 0.000 0.000 0.223 21 S C 0.347 174.862 174.600 -0.141 0.000 0.963 21 S CA 0.087 58.116 58.200 -0.285 0.000 0.932 21 S CB -1.328 61.807 63.200 -0.109 0.000 0.775 21 S HN 0.496 nan 8.310 nan 0.000 0.531 22 Y N -2.518 117.811 120.300 0.048 0.000 2.576 22 Y HA 0.839 5.389 4.550 -0.000 0.000 0.346 22 Y C -3.372 172.684 175.900 0.259 0.000 1.018 22 Y CA -3.947 54.213 58.100 0.100 0.000 1.050 22 Y CB -0.225 38.285 38.460 0.085 0.000 1.280 22 Y HN -0.209 nan 8.280 nan 0.000 0.474 23 P HA 0.116 nan 4.420 nan 0.000 0.267 23 P C -0.870 176.809 177.300 0.632 0.000 1.200 23 P CA 0.792 64.121 63.100 0.381 0.000 0.772 23 P CB 0.237 32.021 31.700 0.140 0.000 0.855 24 H N 0.605 120.002 119.070 0.546 0.000 3.037 24 H HA 0.479 5.035 4.556 -0.000 0.000 0.336 24 H C -0.789 174.758 175.328 0.365 0.000 1.323 24 H CA -1.076 55.274 56.048 0.503 0.000 1.159 24 H CB 0.426 30.397 29.762 0.348 0.000 1.882 24 H HN 0.307 nan 8.280 nan 0.000 0.535 25 I N -0.434 120.294 120.570 0.264 0.000 2.676 25 I HA 0.885 5.055 4.170 0.000 0.000 0.309 25 I C -0.007 176.208 176.117 0.164 0.000 0.990 25 I CA -0.770 60.535 61.300 0.008 0.000 1.168 25 I CB 2.007 39.892 38.000 -0.191 0.000 1.343 25 I HN 0.769 nan 8.210 nan 0.000 0.482 26 G N 4.505 113.373 108.800 0.113 0.000 2.704 26 G HA2 0.645 4.605 3.960 0.000 0.000 0.293 26 G HA3 0.645 4.605 3.960 0.000 0.000 0.293 26 G C -1.480 173.482 174.900 0.103 0.000 1.421 26 G CA -0.809 44.376 45.100 0.141 0.000 0.870 26 G HN 0.641 nan 8.290 nan 0.000 0.492 27 I N 1.364 121.976 120.570 0.070 0.000 2.339 27 I HA 0.283 4.453 4.170 0.000 0.000 0.290 27 I C -1.055 175.069 176.117 0.012 0.000 0.994 27 I CA -0.700 60.645 61.300 0.075 0.000 1.191 27 I CB 1.872 39.927 38.000 0.091 0.000 1.343 27 I HN 0.205 nan 8.210 nan 0.000 0.458 28 D N 7.766 128.221 120.400 0.091 0.000 2.344 28 D HA 0.423 5.063 4.640 0.000 0.000 0.239 28 D C -0.425 175.957 176.300 0.138 0.000 1.064 28 D CA -0.156 53.900 54.000 0.093 0.000 0.829 28 D CB 2.126 43.058 40.800 0.220 0.000 1.129 28 D HN 0.146 nan 8.370 nan 0.000 0.506 29 I N 2.631 123.242 120.570 0.069 0.000 2.405 29 I HA 0.150 4.320 4.170 0.000 0.000 0.280 29 I C 0.745 176.926 176.117 0.107 0.000 1.027 29 I CA -0.486 60.888 61.300 0.123 0.000 1.161 29 I CB 0.695 38.777 38.000 0.136 0.000 1.300 29 I HN 0.442 nan 8.210 nan 0.000 0.463 30 K N 1.760 122.285 120.400 0.209 0.000 3.274 30 K HA -0.194 4.126 4.320 0.000 0.000 0.300 30 K C 0.202 176.813 176.600 0.018 0.000 1.230 30 K CA 0.902 57.323 56.287 0.225 0.000 0.884 30 K CB -0.900 31.682 32.500 0.137 0.000 1.242 30 K HN 0.636 nan 8.250 nan 0.000 0.467 31 S N -0.798 114.715 115.700 -0.313 0.000 2.542 31 S HA 0.291 4.761 4.470 0.000 0.000 0.276 31 S C 0.233 174.143 174.600 -1.151 0.000 1.148 31 S CA -0.361 57.349 58.200 -0.817 0.000 0.886 31 S CB 2.286 65.272 63.200 -0.357 0.000 1.109 31 S HN 0.053 nan 8.310 nan 0.000 0.458 32 V N 3.911 122.983 119.914 -1.403 0.000 3.078 32 V HA 0.172 4.292 4.120 0.000 0.000 0.265 32 V C 0.974 176.923 176.094 -0.240 0.000 1.122 32 V CA 1.311 63.246 62.300 -0.609 0.000 1.141 32 V CB -0.553 31.097 31.823 -0.289 0.000 0.735 32 V HN 0.693 nan 8.190 nan 0.000 0.498 33 R N 1.404 121.745 120.500 -0.265 0.000 2.308 33 R HA 0.263 4.603 4.340 0.000 0.000 0.325 33 R C 0.415 176.633 176.300 -0.136 0.000 1.161 33 R CA -0.094 55.915 56.100 -0.153 0.000 1.022 33 R CB 0.480 30.693 30.300 -0.146 0.000 1.091 33 R HN 0.348 nan 8.270 nan 0.000 0.497 34 S N 2.759 118.409 115.700 -0.084 0.000 2.558 34 S HA -0.027 4.443 4.470 0.000 0.000 0.291 34 S C 1.205 175.714 174.600 -0.151 0.000 1.306 34 S CA -0.193 57.958 58.200 -0.081 0.000 1.056 34 S CB 0.707 63.906 63.200 -0.002 0.000 0.836 34 S HN 0.427 nan 8.310 nan 0.000 0.504 35 K N 1.269 121.509 120.400 -0.267 0.000 2.217 35 K HA 0.129 4.449 4.320 0.000 0.000 0.202 35 K C 0.440 176.828 176.600 -0.354 0.000 1.051 35 K CA 0.989 57.007 56.287 -0.448 0.000 0.952 35 K CB -0.097 31.759 32.500 -1.075 0.000 0.736 35 K HN 0.454 nan 8.250 nan 0.000 0.453 36 K N 0.102 120.362 120.400 -0.233 0.000 2.543 36 K HA 0.212 4.532 4.320 0.000 0.000 0.255 36 K C -1.351 175.259 176.600 0.016 0.000 0.934 36 K CA -0.316 55.934 56.287 -0.060 0.000 0.810 36 K CB 1.770 34.282 32.500 0.020 0.000 1.315 36 K HN 0.042 nan 8.250 nan 0.000 0.433 37 T N -0.380 114.210 114.554 0.061 0.000 2.901 37 T HA 0.926 5.276 4.350 0.000 0.000 0.293 37 T C -1.117 173.687 174.700 0.174 0.000 1.084 37 T CA -0.914 61.264 62.100 0.130 0.000 1.008 37 T CB 1.834 70.757 68.868 0.091 0.000 1.170 37 T HN 0.587 nan 8.240 nan 0.000 0.509 38 A N 1.213 124.178 122.820 0.243 0.000 2.486 38 A HA 0.732 5.052 4.320 0.000 0.000 0.300 38 A C -0.361 177.438 177.584 0.358 0.000 1.048 38 A CA -1.043 51.140 52.037 0.243 0.000 0.696 38 A CB 1.478 20.580 19.000 0.170 0.000 1.278 38 A HN 1.076 nan 8.150 nan 0.000 0.405 39 K N 0.980 121.540 120.400 0.266 0.000 2.484 39 K HA 0.151 4.471 4.320 0.000 0.000 0.280 39 K C -1.087 175.705 176.600 0.321 0.000 1.013 39 K CA 0.380 56.769 56.287 0.170 0.000 1.029 39 K CB 0.356 32.606 32.500 -0.416 0.000 0.902 39 K HN 0.642 nan 8.250 nan 0.000 0.481 40 W N 5.423 126.831 121.300 0.180 0.000 2.619 40 W HA 0.285 4.945 4.660 0.000 0.000 0.327 40 W C -1.275 175.335 176.519 0.152 0.000 1.027 40 W CA -1.347 56.095 57.345 0.163 0.000 1.233 40 W CB 0.812 30.379 29.460 0.178 0.000 1.370 40 W HN 0.589 nan 8.180 nan 0.000 0.453 41 N N 6.267 124.887 118.700 -0.134 0.000 2.482 41 N HA 0.106 4.846 4.740 0.000 0.000 0.242 41 N C -0.231 174.853 175.510 -0.710 0.000 1.100 41 N CA -0.092 52.751 53.050 -0.345 0.000 0.946 41 N CB 0.359 38.771 38.487 -0.125 0.000 1.227 41 N HN 0.442 nan 8.380 nan 0.000 0.508 42 M N 2.841 121.814 119.600 -1.044 0.000 2.217 42 M HA 0.090 4.570 4.480 0.000 0.000 0.352 42 M C -0.726 175.287 176.300 -0.479 0.000 1.376 42 M CA 0.291 55.053 55.300 -0.897 0.000 1.107 42 M CB 0.120 32.148 32.600 -0.954 0.000 1.723 42 M HN 0.515 nan 8.290 nan 0.000 0.461 43 Q N 4.488 123.913 119.800 -0.624 0.000 2.421 43 Q HA 0.219 4.559 4.340 0.000 0.000 0.242 43 Q C -0.152 175.645 176.000 -0.338 0.000 1.024 43 Q CA -0.263 55.151 55.803 -0.648 0.000 0.891 43 Q CB 0.505 28.591 28.738 -1.086 0.000 1.222 43 Q HN 0.630 nan 8.270 nan 0.000 0.483 44 N N 1.559 120.140 118.700 -0.198 0.000 2.365 44 N HA -0.102 4.638 4.740 0.000 0.000 0.265 44 N C 0.747 176.223 175.510 -0.056 0.000 1.288 44 N CA 1.132 54.131 53.050 -0.085 0.000 0.869 44 N CB 0.268 38.704 38.487 -0.084 0.000 1.071 44 N HN 0.925 nan 8.380 nan 0.000 0.480 45 G N 2.406 111.214 108.800 0.014 0.000 2.179 45 G HA2 -0.238 3.722 3.960 0.000 0.000 0.260 45 G HA3 -0.238 3.722 3.960 0.000 0.000 0.260 45 G C -0.128 174.791 174.900 0.031 0.000 0.977 45 G CA 0.157 45.273 45.100 0.027 0.000 0.641 45 G HN 0.571 nan 8.290 nan 0.000 0.533 46 K N 0.288 120.698 120.400 0.017 0.000 2.098 46 K HA 0.618 4.938 4.320 0.000 0.000 0.261 46 K C 0.373 177.087 176.600 0.191 0.000 0.987 46 K CA -0.701 55.621 56.287 0.060 0.000 0.916 46 K CB 2.014 34.468 32.500 -0.076 0.000 1.039 46 K HN 0.092 nan 8.250 nan 0.000 0.455 47 V N 1.804 121.789 119.914 0.119 0.000 2.432 47 V HA 0.277 4.397 4.120 0.000 0.000 0.271 47 V C 0.841 176.800 176.094 -0.225 0.000 1.046 47 V CA -0.408 61.862 62.300 -0.050 0.000 0.945 47 V CB 0.890 32.690 31.823 -0.038 0.000 0.992 47 V HN 0.846 nan 8.190 nan 0.000 0.471 48 G N 3.325 111.556 108.800 -0.947 0.000 2.461 48 G HA2 0.650 4.610 3.960 0.000 0.000 0.329 48 G HA3 0.650 4.610 3.960 0.000 0.000 0.329 48 G C -0.590 173.642 174.900 -1.113 0.000 1.170 48 G CA -0.405 43.761 45.100 -1.557 0.000 0.935 48 G HN 0.578 nan 8.290 nan 0.000 0.492 49 T N 0.032 114.229 114.554 -0.594 0.000 2.881 49 T HA 0.644 4.994 4.350 0.000 0.000 0.290 49 T C -0.256 174.205 174.700 -0.398 0.000 1.000 49 T CA -0.124 61.736 62.100 -0.400 0.000 0.978 49 T CB 1.626 70.306 68.868 -0.314 0.000 0.997 49 T HN 0.906 nan 8.240 nan 0.000 0.443 50 A N 3.271 125.711 122.820 -0.634 0.000 2.318 50 A HA 0.750 5.070 4.320 0.000 0.000 0.324 50 A C -0.791 176.373 177.584 -0.699 0.000 1.170 50 A CA -0.733 50.888 52.037 -0.693 0.000 0.810 50 A CB 0.732 19.067 19.000 -1.109 0.000 1.198 50 A HN 0.889 nan 8.150 nan 0.000 0.484 51 H N 1.565 120.523 119.070 -0.186 0.000 2.538 51 H HA 0.576 5.132 4.556 0.000 0.000 0.353 51 H C -1.335 173.962 175.328 -0.052 0.000 1.109 51 H CA -0.292 55.697 56.048 -0.098 0.000 1.192 51 H CB 1.744 31.465 29.762 -0.068 0.000 1.555 51 H HN 0.499 nan 8.280 nan 0.000 0.518 52 I N 3.442 124.067 120.570 0.092 0.000 2.545 52 I HA 0.369 4.539 4.170 0.000 0.000 0.292 52 I C -0.401 175.783 176.117 0.112 0.000 1.040 52 I CA -0.327 61.050 61.300 0.128 0.000 1.068 52 I CB 2.418 40.510 38.000 0.154 0.000 1.251 52 I HN 0.442 nan 8.210 nan 0.000 0.424 53 I N 5.904 126.512 120.570 0.064 0.000 2.722 53 I HA 0.559 4.729 4.170 0.000 0.000 0.295 53 I C -2.076 173.952 176.117 -0.149 0.000 1.161 53 I CA -0.613 60.638 61.300 -0.082 0.000 1.032 53 I CB 1.994 39.950 38.000 -0.072 0.000 1.244 53 I HN 0.649 nan 8.210 nan 0.000 0.421 54 Y N 6.665 126.607 120.300 -0.597 0.000 2.521 54 Y HA 0.543 5.093 4.550 0.000 0.000 0.332 54 Y C -1.711 173.913 175.900 -0.461 0.000 1.121 54 Y CA -0.668 57.094 58.100 -0.563 0.000 1.037 54 Y CB 1.536 39.471 38.460 -0.875 0.000 1.330 54 Y HN 0.721 nan 8.280 nan 0.000 0.452 55 N N 0.290 118.389 118.700 -1.002 0.000 2.284 55 N HA 0.326 5.066 4.740 0.000 0.000 0.289 55 N C -0.507 174.407 175.510 -0.993 0.000 1.179 55 N CA -0.267 52.341 53.050 -0.736 0.000 0.774 55 N CB 1.889 40.153 38.487 -0.372 0.000 1.548 55 N HN 0.451 nan 8.380 nan 0.000 0.473 56 S N -0.387 115.057 115.700 -0.427 0.000 2.555 56 S HA -0.032 4.438 4.470 0.000 0.000 0.230 56 S C 1.096 175.588 174.600 -0.180 0.000 0.978 56 S CA 0.595 58.679 58.200 -0.192 0.000 0.934 56 S CB -0.569 62.658 63.200 0.045 0.000 0.766 56 S HN 0.394 nan 8.310 nan 0.000 0.533 57 V N 1.703 121.488 119.914 -0.215 0.000 2.341 57 V HA 0.188 4.308 4.120 0.000 0.000 0.240 57 V C 2.873 178.867 176.094 -0.167 0.000 1.035 57 V CA 1.447 63.657 62.300 -0.150 0.000 1.033 57 V CB -1.612 30.137 31.823 -0.124 0.000 0.678 57 V HN 0.562 nan 8.190 nan 0.000 0.464 58 G N -0.917 107.751 108.800 -0.221 0.000 2.443 58 G HA2 -0.187 3.773 3.960 0.000 0.000 0.219 58 G HA3 -0.187 3.773 3.960 0.000 0.000 0.219 58 G C 0.855 175.636 174.900 -0.199 0.000 1.131 58 G CA 0.586 45.570 45.100 -0.194 0.000 0.775 58 G HN 0.572 nan 8.290 nan 0.000 0.547 59 K N -0.858 119.360 120.400 -0.303 0.000 3.148 59 K HA -0.212 4.108 4.320 0.000 0.000 0.267 59 K C 0.169 176.747 176.600 -0.037 0.000 0.996 59 K CA 0.601 56.792 56.287 -0.160 0.000 0.737 59 K CB -0.889 31.583 32.500 -0.048 0.000 1.308 59 K HN 0.514 nan 8.250 nan 0.000 0.470 60 R N 1.355 121.790 120.500 -0.108 0.000 2.502 60 R HA 0.313 4.653 4.340 0.000 0.000 0.298 60 R C -1.374 175.025 176.300 0.165 0.000 1.018 60 R CA -0.895 55.220 56.100 0.024 0.000 0.899 60 R CB 0.928 31.202 30.300 -0.043 0.000 1.181 60 R HN 0.123 nan 8.270 nan 0.000 0.444 61 L N 3.278 124.692 121.223 0.317 0.000 2.265 61 L HA 0.483 4.823 4.340 0.000 0.000 0.288 61 L C -1.166 175.840 176.870 0.227 0.000 1.058 61 L CA 0.511 55.562 54.840 0.352 0.000 0.809 61 L CB 1.635 43.908 42.059 0.357 0.000 1.179 61 L HN 0.589 nan 8.230 nan 0.000 0.429 62 S N 3.486 119.286 115.700 0.165 0.000 2.568 62 S HA 0.974 5.444 4.470 0.000 0.000 0.293 62 S C -0.896 173.777 174.600 0.123 0.000 1.089 62 S CA -0.374 57.898 58.200 0.120 0.000 0.945 62 S CB 1.857 65.092 63.200 0.059 0.000 1.077 62 S HN 0.957 nan 8.310 nan 0.000 0.485 63 A N 1.481 124.364 122.820 0.104 0.000 2.549 63 A HA 0.849 5.169 4.320 0.000 0.000 0.297 63 A C -1.371 176.244 177.584 0.050 0.000 1.061 63 A CA -0.742 51.346 52.037 0.085 0.000 0.690 63 A CB 1.237 20.289 19.000 0.088 0.000 1.287 63 A HN 0.771 nan 8.150 nan 0.000 0.402 64 V N 0.094 120.034 119.914 0.043 0.000 2.841 64 V HA 0.775 4.895 4.120 0.000 0.000 0.310 64 V C -0.644 175.437 176.094 -0.021 0.000 1.090 64 V CA -0.800 61.520 62.300 0.034 0.000 0.930 64 V CB 1.522 33.396 31.823 0.085 0.000 1.014 64 V HN 0.763 nan 8.190 nan 0.000 0.425 65 V N 2.796 122.672 119.914 -0.064 0.000 2.531 65 V HA 0.816 4.936 4.120 0.000 0.000 0.301 65 V C 0.018 176.119 176.094 0.011 0.000 1.034 65 V CA -0.161 62.067 62.300 -0.121 0.000 0.865 65 V CB 1.904 33.516 31.823 -0.352 0.000 0.995 65 V HN 1.169 nan 8.190 nan 0.000 0.424 66 S N 3.909 119.581 115.700 -0.047 0.000 2.599 66 S HA 0.870 5.340 4.470 0.000 0.000 0.287 66 S C -1.460 173.030 174.600 -0.183 0.000 1.105 66 S CA -0.717 57.487 58.200 0.007 0.000 0.899 66 S CB 2.014 65.246 63.200 0.053 0.000 1.100 66 S HN 0.417 nan 8.310 nan 0.000 0.482 67 Y N 0.289 120.648 120.300 0.099 0.000 2.598 67 Y HA 0.493 5.043 4.550 0.000 0.000 0.340 67 Y C -1.881 174.035 175.900 0.027 0.000 1.038 67 Y CA -2.103 56.022 58.100 0.042 0.000 1.100 67 Y CB 1.568 40.062 38.460 0.056 0.000 1.281 67 Y HN 0.433 nan 8.280 nan 0.000 0.488 68 P HA -0.172 nan 4.420 nan 0.000 0.217 68 P C 0.500 177.855 177.300 0.091 0.000 1.148 68 P CA 1.971 65.135 63.100 0.106 0.000 0.828 68 P CB 0.040 31.791 31.700 0.084 0.000 0.783 69 N N -1.695 117.066 118.700 0.103 0.000 2.571 69 N HA -0.003 4.737 4.740 0.000 0.000 0.189 69 N C 1.234 176.788 175.510 0.074 0.000 1.154 69 N CA 0.703 53.793 53.050 0.066 0.000 0.907 69 N CB -0.426 38.083 38.487 0.037 0.000 0.977 69 N HN 0.108 nan 8.380 nan 0.000 0.449 70 G N 0.387 109.247 108.800 0.100 0.000 2.213 70 G HA2 -0.292 3.668 3.960 0.000 0.000 0.236 70 G HA3 -0.292 3.668 3.960 0.000 0.000 0.236 70 G C -0.236 174.730 174.900 0.111 0.000 0.991 70 G CA 0.133 45.285 45.100 0.088 0.000 0.629 70 G HN 0.546 nan 8.290 nan 0.000 0.517 71 D N 1.373 121.858 120.400 0.142 0.000 2.443 71 D HA 0.536 5.176 4.640 0.000 0.000 0.239 71 D C 0.639 177.079 176.300 0.233 0.000 1.136 71 D CA 1.258 55.360 54.000 0.169 0.000 0.879 71 D CB 0.909 41.808 40.800 0.166 0.000 1.195 71 D HN 0.947 nan 8.370 nan 0.000 0.443 72 S N 0.958 116.786 115.700 0.213 0.000 2.588 72 S HA 0.849 5.319 4.470 0.000 0.000 0.269 72 S C -1.374 173.361 174.600 0.224 0.000 1.157 72 S CA -0.776 57.556 58.200 0.221 0.000 0.824 72 S CB 1.329 64.612 63.200 0.138 0.000 1.126 72 S HN 0.663 nan 8.310 nan 0.000 0.464 73 A N 0.442 123.387 122.820 0.209 0.000 2.475 73 A HA 0.931 5.251 4.320 0.000 0.000 0.301 73 A C -0.463 177.174 177.584 0.089 0.000 1.059 73 A CA -0.629 51.512 52.037 0.174 0.000 0.710 73 A CB 1.782 20.940 19.000 0.263 0.000 1.288 73 A HN 1.314 nan 8.150 nan 0.000 0.408 74 T N -0.074 114.531 114.554 0.085 0.000 2.916 74 T HA 0.640 4.990 4.350 0.000 0.000 0.305 74 T C -1.849 172.898 174.700 0.079 0.000 1.119 74 T CA -0.328 61.811 62.100 0.065 0.000 1.008 74 T CB 1.412 70.315 68.868 0.058 0.000 1.129 74 T HN 1.780 nan 8.240 nan 0.000 0.480 75 V N 2.959 122.921 119.914 0.080 0.000 2.888 75 V HA 0.859 4.979 4.120 0.000 0.000 0.309 75 V C -1.104 175.060 176.094 0.118 0.000 1.114 75 V CA -0.245 62.117 62.300 0.102 0.000 0.940 75 V CB 2.494 34.381 31.823 0.108 0.000 1.021 75 V HN 1.016 nan 8.190 nan 0.000 0.426 76 S N 4.606 120.389 115.700 0.138 0.000 2.549 76 S HA 0.777 5.247 4.470 0.000 0.000 0.280 76 S C -2.010 172.736 174.600 0.244 0.000 1.109 76 S CA -0.411 57.885 58.200 0.160 0.000 0.905 76 S CB 1.798 65.060 63.200 0.102 0.000 1.081 76 S HN 0.827 nan 8.310 nan 0.000 0.477 77 Y N 1.541 121.894 120.300 0.089 0.000 2.433 77 Y HA 0.384 4.934 4.550 0.000 0.000 0.337 77 Y C -1.541 174.416 175.900 0.096 0.000 1.026 77 Y CA -1.169 56.983 58.100 0.086 0.000 1.037 77 Y CB 1.125 39.642 38.460 0.096 0.000 1.245 77 Y HN 0.519 nan 8.280 nan 0.000 0.443 78 D N 4.723 124.860 120.400 -0.437 0.000 2.343 78 D HA 0.415 5.055 4.640 0.000 0.000 0.255 78 D C -1.010 174.936 176.300 -0.591 0.000 1.187 78 D CA 0.659 54.432 54.000 -0.379 0.000 0.875 78 D CB 1.557 42.200 40.800 -0.262 0.000 1.136 78 D HN 0.376 nan 8.370 nan 0.000 0.469 79 V N 2.560 122.352 119.914 -0.203 0.000 2.950 79 V HA 0.159 4.279 4.120 0.000 0.000 0.295 79 V C -1.764 174.387 176.094 0.094 0.000 1.297 79 V CA -0.877 61.375 62.300 -0.081 0.000 0.962 79 V CB 2.539 34.398 31.823 0.059 0.000 1.081 79 V HN 0.342 nan 8.190 nan 0.000 0.432 80 D N 5.318 125.746 120.400 0.047 0.000 2.411 80 D HA 0.315 4.955 4.640 0.000 0.000 0.225 80 D C 1.091 177.400 176.300 0.015 0.000 1.156 80 D CA -0.086 53.957 54.000 0.072 0.000 0.874 80 D CB 1.317 42.108 40.800 -0.015 0.000 1.034 80 D HN 0.598 nan 8.370 nan 0.000 0.502 81 L N 2.548 123.786 121.223 0.024 0.000 2.362 81 L HA -0.109 4.231 4.340 0.000 0.000 0.219 81 L C 1.360 178.120 176.870 -0.183 0.000 1.134 81 L CA 0.478 55.261 54.840 -0.095 0.000 0.807 81 L CB -0.029 41.862 42.059 -0.279 0.000 0.927 81 L HN 0.288 nan 8.230 nan 0.000 0.447 82 D N 0.275 120.441 120.400 -0.389 0.000 2.221 82 D HA -0.156 4.484 4.640 0.000 0.000 0.204 82 D C 1.503 177.339 176.300 -0.773 0.000 0.982 82 D CA 1.043 54.375 54.000 -1.113 0.000 0.857 82 D CB -0.136 40.111 40.800 -0.921 0.000 0.934 82 D HN 0.277 nan 8.370 nan 0.000 0.475 83 N N -0.615 117.888 118.700 -0.329 0.000 2.270 83 N HA 0.044 4.784 4.740 0.000 0.000 0.198 83 N C 1.119 176.610 175.510 -0.032 0.000 1.117 83 N CA 0.066 53.021 53.050 -0.159 0.000 0.845 83 N CB 1.278 39.701 38.487 -0.107 0.000 0.980 83 N HN 0.102 nan 8.380 nan 0.000 0.486 84 V N -0.230 119.683 119.914 -0.002 0.000 2.948 84 V HA 0.257 4.377 4.120 0.000 0.000 0.234 84 V C 0.841 177.024 176.094 0.148 0.000 1.205 84 V CA 0.295 62.642 62.300 0.078 0.000 1.234 84 V CB 0.438 32.311 31.823 0.084 0.000 1.020 84 V HN 0.011 nan 8.190 nan 0.000 0.491 85 L N 2.684 124.034 121.223 0.211 0.000 2.379 85 L HA 0.392 4.732 4.340 0.000 0.000 0.269 85 L C -2.159 175.025 176.870 0.524 0.000 1.084 85 L CA -1.714 53.315 54.840 0.315 0.000 0.802 85 L CB 1.018 43.268 42.059 0.319 0.000 1.175 85 L HN 0.134 nan 8.230 nan 0.000 0.448 86 P HA -0.024 nan 4.420 nan 0.000 0.272 86 P C 0.120 177.448 177.300 0.047 0.000 1.240 86 P CA -0.199 63.069 63.100 0.280 0.000 0.791 86 P CB 0.805 32.599 31.700 0.157 0.000 0.978 87 E N 0.539 120.472 120.200 -0.446 0.000 2.118 87 E HA -0.154 4.196 4.350 0.000 0.000 0.195 87 E C -0.304 175.900 176.600 -0.659 0.000 0.992 87 E CA 1.068 56.718 56.400 -1.250 0.000 0.804 87 E CB 0.014 29.145 29.700 -0.947 0.000 0.741 87 E HN 0.427 nan 8.360 nan 0.000 0.458 88 W N 0.371 121.524 121.300 -0.245 0.000 2.529 88 W HA 0.388 5.048 4.660 -0.000 0.000 0.321 88 W C -0.550 175.924 176.519 -0.075 0.000 1.047 88 W CA -0.852 56.406 57.345 -0.144 0.000 1.216 88 W CB 1.585 30.933 29.460 -0.186 0.000 1.357 88 W HN -0.186 nan 8.180 nan 0.000 0.489 89 V N 0.369 120.405 119.914 0.203 0.000 3.160 89 V HA 0.687 4.807 4.120 0.000 0.000 0.310 89 V C -0.624 175.518 176.094 0.079 0.000 1.181 89 V CA -1.819 60.541 62.300 0.099 0.000 1.047 89 V CB 2.071 33.913 31.823 0.030 0.000 1.068 89 V HN 0.567 nan 8.190 nan 0.000 0.441 90 R N 0.268 120.763 120.500 -0.007 0.000 2.732 90 R HA 0.854 5.194 4.340 0.000 0.000 0.278 90 R C -1.002 175.160 176.300 -0.229 0.000 0.976 90 R CA -0.609 55.453 56.100 -0.063 0.000 0.963 90 R CB 2.223 32.483 30.300 -0.067 0.000 1.150 90 R HN 0.969 nan 8.270 nan 0.000 0.478 91 V N -1.208 118.555 119.914 -0.253 0.000 2.715 91 V HA 0.998 5.118 4.120 0.000 0.000 0.310 91 V C -0.011 175.876 176.094 -0.344 0.000 1.054 91 V CA -0.463 61.560 62.300 -0.462 0.000 0.928 91 V CB 1.655 33.171 31.823 -0.511 0.000 1.007 91 V HN 0.910 nan 8.190 nan 0.000 0.437 92 G N 2.236 110.490 108.800 -0.910 0.000 2.600 92 G HA2 0.661 4.621 3.960 0.000 0.000 0.293 92 G HA3 0.661 4.621 3.960 0.000 0.000 0.293 92 G C -1.876 172.494 174.900 -0.883 0.000 1.408 92 G CA -1.029 43.580 45.100 -0.818 0.000 0.782 92 G HN 0.870 nan 8.290 nan 0.000 0.482 93 L N 0.381 121.235 121.223 -0.616 0.000 2.362 93 L HA 0.788 5.128 4.340 0.000 0.000 0.271 93 L C 0.020 176.830 176.870 -0.099 0.000 1.002 93 L CA -0.875 53.672 54.840 -0.488 0.000 0.818 93 L CB 2.193 43.721 42.059 -0.885 0.000 1.298 93 L HN 0.555 nan 8.230 nan 0.000 0.420 94 S N 1.088 116.728 115.700 -0.101 0.000 2.570 94 S HA 0.953 5.423 4.470 0.000 0.000 0.286 94 S C -1.251 173.241 174.600 -0.181 0.000 1.099 94 S CA -0.233 57.874 58.200 -0.155 0.000 0.913 94 S CB 2.037 65.049 63.200 -0.313 0.000 1.085 94 S HN 0.793 nan 8.310 nan 0.000 0.480 95 A N 1.636 124.362 122.820 -0.156 0.000 2.609 95 A HA 0.894 5.214 4.320 0.000 0.000 0.291 95 A C -0.777 176.752 177.584 -0.092 0.000 1.096 95 A CA -0.414 51.555 52.037 -0.113 0.000 0.684 95 A CB 1.332 20.273 19.000 -0.098 0.000 1.282 95 A HN 1.544 nan 8.150 nan 0.000 0.412 96 S N -0.602 115.063 115.700 -0.058 0.000 2.607 96 S HA 0.923 5.393 4.470 0.000 0.000 0.273 96 S C -0.305 174.279 174.600 -0.028 0.000 1.148 96 S CA 0.126 58.295 58.200 -0.052 0.000 0.833 96 S CB 1.493 64.659 63.200 -0.057 0.000 1.130 96 S HN 2.088 nan 8.310 nan 0.000 0.470 97 T N -2.165 112.366 114.554 -0.038 0.000 2.858 97 T HA 0.951 5.301 4.350 0.000 0.000 0.285 97 T C 0.412 175.067 174.700 -0.075 0.000 1.052 97 T CA -0.220 61.857 62.100 -0.037 0.000 1.009 97 T CB 1.212 70.067 68.868 -0.023 0.000 1.241 97 T HN 1.382 nan 8.240 nan 0.000 0.542 98 G N -0.467 108.265 108.800 -0.113 0.000 3.400 98 G HA2 0.430 4.390 3.960 0.000 0.000 0.167 98 G HA3 0.430 4.390 3.960 0.000 0.000 0.167 98 G C 0.322 175.089 174.900 -0.222 0.000 1.196 98 G CA 0.004 45.007 45.100 -0.163 0.000 1.174 98 G HN 0.788 nan 8.290 nan 0.000 0.681 99 L N -0.259 120.748 121.223 -0.361 0.000 2.083 99 L HA 0.316 4.656 4.340 0.000 0.000 0.209 99 L C 0.442 176.925 176.870 -0.646 0.000 1.083 99 L CA 1.124 55.640 54.840 -0.540 0.000 0.752 99 L CB -0.611 41.005 42.059 -0.738 0.000 0.899 99 L HN 0.353 nan 8.230 nan 0.000 0.433 100 Y N -0.008 120.198 120.300 -0.156 0.000 2.568 100 Y HA 0.565 5.115 4.550 -0.000 0.000 0.327 100 Y C 0.309 176.164 175.900 -0.076 0.000 1.163 100 Y CA -1.237 56.809 58.100 -0.091 0.000 1.219 100 Y CB 0.769 39.188 38.460 -0.068 0.000 1.308 100 Y HN -0.025 nan 8.280 nan 0.000 0.503 101 K N -0.016 120.482 120.400 0.163 0.000 2.499 101 K HA 0.766 5.086 4.320 0.000 0.000 0.277 101 K C -1.759 174.896 176.600 0.092 0.000 1.025 101 K CA -0.999 55.337 56.287 0.082 0.000 0.900 101 K CB 3.381 35.909 32.500 0.047 0.000 1.494 101 K HN 0.799 nan 8.250 nan 0.000 0.442 102 E N -0.243 120.000 120.200 0.072 0.000 2.392 102 E HA 0.128 4.478 4.350 0.000 0.000 0.281 102 E C -1.329 175.314 176.600 0.071 0.000 1.088 102 E CA -0.949 55.500 56.400 0.081 0.000 0.850 102 E CB 1.187 30.950 29.700 0.105 0.000 1.267 102 E HN 0.715 nan 8.360 nan 0.000 0.438 103 T N -0.096 114.507 114.554 0.080 0.000 2.919 103 T HA 0.301 4.651 4.350 0.000 0.000 0.302 103 T C -0.040 174.722 174.700 0.103 0.000 1.031 103 T CA -0.418 61.728 62.100 0.078 0.000 1.127 103 T CB 0.067 68.985 68.868 0.084 0.000 0.952 103 T HN 0.518 nan 8.240 nan 0.000 0.540 104 N N 1.281 120.024 118.700 0.073 0.000 2.818 104 N HA 0.246 4.986 4.740 0.000 0.000 0.301 104 N C -1.041 174.505 175.510 0.060 0.000 1.821 104 N CA -0.503 52.592 53.050 0.075 0.000 0.930 104 N CB 0.912 39.407 38.487 0.014 0.000 1.263 104 N HN 0.588 nan 8.380 nan 0.000 0.487 105 T N 1.436 116.065 114.554 0.124 0.000 2.743 105 T HA 0.311 4.661 4.350 0.000 0.000 0.293 105 T C 0.195 174.990 174.700 0.159 0.000 0.945 105 T CA -0.210 61.949 62.100 0.098 0.000 1.030 105 T CB 0.960 69.896 68.868 0.114 0.000 0.912 105 T HN 0.100 nan 8.240 nan 0.000 0.483 106 I N 4.625 125.232 120.570 0.062 0.000 2.336 106 I HA 0.233 4.403 4.170 0.000 0.000 0.292 106 I C 0.468 176.738 176.117 0.254 0.000 0.991 106 I CA -0.570 60.821 61.300 0.152 0.000 1.227 106 I CB 1.440 39.406 38.000 -0.058 0.000 1.366 106 I HN 0.549 nan 8.210 nan 0.000 0.466 107 L N 4.521 125.974 121.223 0.383 0.000 2.408 107 L HA 0.131 4.471 4.340 0.000 0.000 0.215 107 L C 0.761 177.944 176.870 0.522 0.000 1.081 107 L CA 0.648 55.727 54.840 0.397 0.000 0.840 107 L CB -0.138 42.070 42.059 0.247 0.000 1.002 107 L HN 0.791 nan 8.230 nan 0.000 0.468 108 S N -2.802 113.247 115.700 0.581 0.000 2.567 108 S HA 0.560 5.030 4.470 0.000 0.000 0.270 108 S C -2.090 172.956 174.600 0.744 0.000 1.152 108 S CA -0.763 57.757 58.200 0.533 0.000 0.835 108 S CB 1.712 65.100 63.200 0.313 0.000 1.115 108 S HN 0.090 nan 8.310 nan 0.000 0.459 109 W N 2.379 123.973 121.300 0.490 0.000 3.615 109 W HA 0.662 5.323 4.660 0.000 0.000 0.319 109 W C -1.350 175.431 176.519 0.437 0.000 1.172 109 W CA -0.243 57.432 57.345 0.550 0.000 1.240 109 W CB 1.426 31.320 29.460 0.723 0.000 1.313 109 W HN 1.280 nan 8.180 nan 0.000 0.487 110 S N 4.683 120.539 115.700 0.260 0.000 2.568 110 S HA 0.902 5.372 4.470 0.000 0.000 0.293 110 S C -1.593 172.791 174.600 -0.359 0.000 1.089 110 S CA -0.602 57.482 58.200 -0.193 0.000 0.945 110 S CB 2.717 65.900 63.200 -0.028 0.000 1.077 110 S HN 0.703 nan 8.310 nan 0.000 0.485 111 F N 0.526 119.864 119.950 -1.021 0.000 2.596 111 F HA 0.655 5.182 4.527 0.000 0.000 0.311 111 F C -1.289 174.175 175.800 -0.561 0.000 1.116 111 F CA -0.010 57.471 58.000 -0.865 0.000 0.957 111 F CB 2.085 40.252 39.000 -1.387 0.000 1.250 111 F HN 0.745 nan 8.300 nan 0.000 0.444 112 T N 3.567 117.507 114.554 -1.023 0.000 2.921 112 T HA 0.609 4.959 4.350 0.000 0.000 0.297 112 T C -1.294 172.891 174.700 -0.859 0.000 1.013 112 T CA -0.785 60.916 62.100 -0.665 0.000 0.990 112 T CB 1.493 70.151 68.868 -0.350 0.000 1.023 112 T HN 0.672 nan 8.240 nan 0.000 0.447 113 S N 2.949 118.355 115.700 -0.489 0.000 2.538 113 S HA 0.791 5.261 4.470 0.000 0.000 0.288 113 S C -1.206 173.375 174.600 -0.032 0.000 1.108 113 S CA -1.061 57.038 58.200 -0.167 0.000 0.971 113 S CB 1.860 65.112 63.200 0.086 0.000 1.041 113 S HN 0.574 nan 8.310 nan 0.000 0.483 114 K N 1.884 122.289 120.400 0.007 0.000 2.464 114 K HA 0.563 4.883 4.320 0.000 0.000 0.253 114 K C -1.529 175.083 176.600 0.020 0.000 0.933 114 K CA -0.663 55.626 56.287 0.003 0.000 0.801 114 K CB 2.188 34.672 32.500 -0.028 0.000 1.271 114 K HN 0.595 nan 8.250 nan 0.000 0.430 115 L N 3.141 124.363 121.223 -0.000 0.000 2.325 115 L HA 0.484 4.824 4.340 0.000 0.000 0.281 115 L C -0.650 176.214 176.870 -0.010 0.000 1.004 115 L CA -0.742 54.086 54.840 -0.020 0.000 0.823 115 L CB 1.507 43.507 42.059 -0.098 0.000 1.236 115 L HN 0.436 nan 8.230 nan 0.000 0.415 116 K N 2.093 122.492 120.400 -0.002 0.000 2.318 116 K HA 0.751 5.071 4.320 0.000 0.000 0.249 116 K C -0.632 175.969 176.600 0.002 0.000 0.942 116 K CA -0.603 55.688 56.287 0.006 0.000 0.808 116 K CB 2.554 35.062 32.500 0.013 0.000 1.189 116 K HN 0.665 nan 8.250 nan 0.000 0.428 117 S N -0.320 115.381 115.700 0.002 0.000 2.720 117 S HA 0.210 4.680 4.470 0.000 0.000 0.287 117 S C 0.662 175.258 174.600 -0.007 0.000 1.168 117 S CA -0.337 57.862 58.200 -0.001 0.000 0.832 117 S CB 0.852 64.053 63.200 0.002 0.000 1.166 117 S HN 0.880 nan 8.310 nan 0.000 0.493 118 N N 1.015 119.712 118.700 -0.005 0.000 1.424 118 N HA -0.353 4.387 4.740 0.000 0.000 0.112 118 N C 0.802 176.299 175.510 -0.021 0.000 0.367 118 N CA 2.621 55.665 53.050 -0.009 0.000 0.796 118 N CB -1.090 37.395 38.487 -0.004 0.000 0.605 118 N HN 0.572 nan 8.380 nan 0.000 1.423 119 S N -2.124 113.558 115.700 -0.031 0.000 2.993 119 S HA 0.426 4.896 4.470 0.000 0.000 0.281 119 S C 0.123 174.669 174.600 -0.090 0.000 1.033 119 S CA -0.183 57.985 58.200 -0.053 0.000 0.950 119 S CB 0.926 64.099 63.200 -0.045 0.000 1.349 119 S HN 0.471 nan 8.310 nan 0.000 0.652 120 T N 1.261 115.732 114.554 -0.138 0.000 2.477 120 T HA -0.120 4.230 4.350 0.000 0.000 0.387 120 T C 0.237 174.780 174.700 -0.261 0.000 1.056 120 T CA 0.463 62.391 62.100 -0.288 0.000 1.058 120 T CB -0.473 68.231 68.868 -0.273 0.000 1.021 120 T HN 0.572 nan 8.240 nan 0.000 0.546 121 H N 0.846 119.908 119.070 -0.013 0.000 4.313 121 H HA 0.156 4.712 4.556 0.000 0.000 0.194 121 H C 0.291 175.613 175.328 -0.010 0.000 1.339 121 H CA 0.053 56.092 56.048 -0.016 0.000 1.317 121 H CB -1.375 28.374 29.762 -0.021 0.000 1.521 121 H HN 0.487 nan 8.280 nan 0.000 0.809 122 E N 0.492 120.708 120.200 0.027 0.000 2.130 122 E HA 0.473 4.823 4.350 0.000 0.000 0.284 122 E C -0.457 176.160 176.600 0.029 0.000 1.018 122 E CA -0.724 55.692 56.400 0.026 0.000 0.817 122 E CB 1.349 31.051 29.700 0.003 0.000 1.078 122 E HN 0.051 nan 8.360 nan 0.000 0.396 123 T N 3.006 117.582 114.554 0.037 0.000 3.047 123 T HA 0.387 4.737 4.350 0.000 0.000 0.340 123 T C -1.143 173.580 174.700 0.038 0.000 1.421 123 T CA -1.037 61.083 62.100 0.033 0.000 1.090 123 T CB 1.028 69.920 68.868 0.040 0.000 1.292 123 T HN 0.406 nan 8.240 nan 0.000 0.480 124 N N 1.122 119.842 118.700 0.033 0.000 2.443 124 N HA 0.848 5.588 4.740 0.000 0.000 0.295 124 N C -0.863 174.676 175.510 0.049 0.000 1.076 124 N CA -0.550 52.533 53.050 0.055 0.000 0.919 124 N CB 1.781 40.312 38.487 0.074 0.000 1.176 124 N HN 0.906 nan 8.380 nan 0.000 0.487 125 A N 0.777 123.640 122.820 0.071 0.000 2.572 125 A HA 0.734 5.054 4.320 0.000 0.000 0.295 125 A C -1.845 175.801 177.584 0.104 0.000 1.072 125 A CA -0.516 51.557 52.037 0.060 0.000 0.691 125 A CB 1.176 20.192 19.000 0.026 0.000 1.291 125 A HN 0.519 nan 8.150 nan 0.000 0.404 126 L N 1.317 122.606 121.223 0.109 0.000 2.408 126 L HA 0.837 5.177 4.340 0.000 0.000 0.268 126 L C -1.177 175.747 176.870 0.089 0.000 0.986 126 L CA -0.130 54.804 54.840 0.157 0.000 0.820 126 L CB 2.044 44.271 42.059 0.279 0.000 1.303 126 L HN 0.955 nan 8.230 nan 0.000 0.411 127 H N 4.187 123.218 119.070 -0.064 0.000 2.759 127 H HA 0.705 5.261 4.556 0.000 0.000 0.354 127 H C -1.798 173.407 175.328 -0.206 0.000 1.074 127 H CA -0.749 55.166 56.048 -0.222 0.000 1.226 127 H CB 1.266 30.912 29.762 -0.194 0.000 1.648 127 H HN 0.497 nan 8.280 nan 0.000 0.529 128 F N 1.975 121.405 119.950 -0.867 0.000 2.599 128 F HA 0.783 5.310 4.527 -0.000 0.000 0.311 128 F C -1.258 173.894 175.800 -1.080 0.000 1.076 128 F CA -0.874 56.492 58.000 -1.057 0.000 0.937 128 F CB 1.669 39.935 39.000 -1.224 0.000 1.282 128 F HN 0.562 nan 8.300 nan 0.000 0.460 129 S N 1.134 116.412 115.700 -0.703 0.000 2.548 129 S HA 0.784 5.254 4.470 0.000 0.000 0.276 129 S C -1.711 172.568 174.600 -0.535 0.000 1.129 129 S CA -0.624 57.292 58.200 -0.474 0.000 0.931 129 S CB 1.124 64.158 63.200 -0.276 0.000 1.068 129 S HN 0.546 nan 8.310 nan 0.000 0.480 130 F N 2.520 122.437 119.950 -0.056 0.000 2.403 130 F HA 0.513 5.041 4.527 0.000 0.000 0.355 130 F C 1.036 176.708 175.800 -0.213 0.000 1.119 130 F CA -0.904 56.945 58.000 -0.252 0.000 1.007 130 F CB 1.564 40.219 39.000 -0.575 0.000 1.194 130 F HN 0.570 nan 8.300 nan 0.000 0.443 131 N N 1.312 120.000 118.700 -0.020 0.000 2.282 131 N HA 0.064 4.804 4.740 0.000 0.000 0.185 131 N C -0.178 175.334 175.510 0.004 0.000 1.099 131 N CA 0.362 53.427 53.050 0.026 0.000 0.878 131 N CB 0.429 38.940 38.487 0.040 0.000 0.993 131 N HN 0.532 nan 8.380 nan 0.000 0.481 132 Q N -0.124 119.622 119.800 -0.090 0.000 2.345 132 Q HA 0.362 4.702 4.340 0.000 0.000 0.275 132 Q C -1.233 174.650 176.000 -0.196 0.000 1.063 132 Q CA -0.440 55.341 55.803 -0.037 0.000 0.819 132 Q CB 1.720 30.486 28.738 0.046 0.000 1.356 132 Q HN -0.039 nan 8.270 nan 0.000 0.418 133 F N 0.685 120.722 119.950 0.145 0.000 2.458 133 F HA 0.544 5.071 4.527 0.000 0.000 0.330 133 F C 0.796 176.639 175.800 0.073 0.000 1.082 133 F CA -0.520 57.535 58.000 0.093 0.000 0.995 133 F CB 1.789 40.803 39.000 0.024 0.000 1.170 133 F HN 0.393 nan 8.300 nan 0.000 0.478 134 S N 1.301 117.142 115.700 0.234 0.000 2.664 134 S HA 0.366 4.836 4.470 0.000 0.000 0.304 134 S C 0.877 175.547 174.600 0.118 0.000 1.099 134 S CA -1.004 57.283 58.200 0.146 0.000 1.003 134 S CB 1.990 65.254 63.200 0.107 0.000 1.092 134 S HN 0.669 nan 8.310 nan 0.000 0.525 135 K N 0.167 120.615 120.400 0.080 0.000 2.113 135 K HA -0.168 4.152 4.320 0.000 0.000 0.208 135 K C -0.232 176.393 176.600 0.042 0.000 1.047 135 K CA 1.834 58.153 56.287 0.054 0.000 0.928 135 K CB -0.333 32.191 32.500 0.040 0.000 0.716 135 K HN 0.801 nan 8.250 nan 0.000 0.446 136 D N 0.612 121.039 120.400 0.044 0.000 2.412 136 D HA 0.036 4.676 4.640 0.000 0.000 0.276 136 D C -1.276 175.048 176.300 0.040 0.000 1.196 136 D CA -0.338 53.681 54.000 0.030 0.000 0.905 136 D CB 0.675 41.485 40.800 0.017 0.000 1.081 136 D HN -0.158 nan 8.370 nan 0.000 0.502 137 Q N 2.613 122.445 119.800 0.053 0.000 2.566 137 Q HA 0.203 4.543 4.340 0.000 0.000 0.221 137 Q C 0.662 176.686 176.000 0.040 0.000 1.195 137 Q CA -0.034 55.816 55.803 0.077 0.000 0.967 137 Q CB 0.615 29.420 28.738 0.111 0.000 1.337 137 Q HN 0.272 nan 8.270 nan 0.000 0.553 138 K N 1.408 121.809 120.400 0.002 0.000 2.442 138 K HA -0.091 4.229 4.320 0.000 0.000 0.198 138 K C 0.099 176.595 176.600 -0.174 0.000 1.042 138 K CA 1.103 57.340 56.287 -0.083 0.000 0.958 138 K CB 0.403 32.827 32.500 -0.128 0.000 0.766 138 K HN 0.596 nan 8.250 nan 0.000 0.474 139 D N 0.201 120.557 120.400 -0.074 0.000 2.342 139 D HA 0.026 4.666 4.640 0.000 0.000 0.221 139 D C 0.164 176.440 176.300 -0.040 0.000 1.101 139 D CA 0.016 53.929 54.000 -0.146 0.000 0.837 139 D CB -0.041 40.723 40.800 -0.060 0.000 0.938 139 D HN 0.033 nan 8.370 nan 0.000 0.508 140 L N 0.575 121.835 121.223 0.061 0.000 2.346 140 L HA 0.463 4.803 4.340 0.000 0.000 0.276 140 L C -0.187 176.740 176.870 0.096 0.000 1.006 140 L CA -1.069 53.813 54.840 0.069 0.000 0.817 140 L CB 2.502 44.574 42.059 0.022 0.000 1.272 140 L HN -0.204 nan 8.230 nan 0.000 0.421 141 I N 4.442 125.039 120.570 0.044 0.000 2.301 141 I HA 0.238 4.408 4.170 0.000 0.000 0.292 141 I C -0.263 175.847 176.117 -0.011 0.000 1.046 141 I CA -0.192 61.104 61.300 -0.006 0.000 1.282 141 I CB 0.697 38.630 38.000 -0.113 0.000 1.409 141 I HN 0.321 nan 8.210 nan 0.000 0.484 142 L N 7.379 128.594 121.223 -0.014 0.000 2.292 142 L HA 0.421 4.761 4.340 0.000 0.000 0.284 142 L C -0.119 176.727 176.870 -0.041 0.000 1.065 142 L CA -0.397 54.422 54.840 -0.035 0.000 0.806 142 L CB 0.784 42.818 42.059 -0.041 0.000 1.175 142 L HN 0.583 nan 8.230 nan 0.000 0.431 143 Q N 1.634 121.404 119.800 -0.050 0.000 2.377 143 Q HA 0.586 4.926 4.340 0.000 0.000 0.271 143 Q C 0.498 176.459 176.000 -0.066 0.000 1.077 143 Q CA -0.161 55.608 55.803 -0.056 0.000 0.820 143 Q CB 2.539 31.243 28.738 -0.057 0.000 1.347 143 Q HN 0.825 nan 8.270 nan 0.000 0.444 144 G N 2.353 111.115 108.800 -0.063 0.000 2.561 144 G HA2 -0.327 3.633 3.960 0.000 0.000 0.289 144 G HA3 -0.327 3.633 3.960 0.000 0.000 0.289 144 G C 0.021 174.885 174.900 -0.059 0.000 1.169 144 G CA 0.452 45.513 45.100 -0.065 0.000 0.980 144 G HN 0.728 nan 8.290 nan 0.000 0.550 145 D N 2.026 122.388 120.400 -0.064 0.000 2.339 145 D HA 0.455 5.095 4.640 0.000 0.000 0.217 145 D C 1.445 177.707 176.300 -0.064 0.000 1.050 145 D CA 0.890 54.856 54.000 -0.057 0.000 0.856 145 D CB -0.126 40.641 40.800 -0.054 0.000 0.922 145 D HN 0.858 nan 8.370 nan 0.000 0.518 146 A N 1.061 123.835 122.820 -0.077 0.000 2.511 146 A HA 0.420 4.740 4.320 0.000 0.000 0.242 146 A C 0.770 178.304 177.584 -0.084 0.000 1.069 146 A CA 0.167 52.148 52.037 -0.095 0.000 0.763 146 A CB 0.020 18.953 19.000 -0.112 0.000 1.001 146 A HN 0.164 nan 8.150 nan 0.000 0.498 147 T N -0.638 113.860 114.554 -0.094 0.000 2.903 147 T HA 0.759 5.109 4.350 0.000 0.000 0.299 147 T C -0.277 174.363 174.700 -0.101 0.000 1.093 147 T CA -0.080 61.975 62.100 -0.075 0.000 1.002 147 T CB 1.476 70.315 68.868 -0.047 0.000 1.127 147 T HN 1.160 nan 8.240 nan 0.000 0.488 148 T N -0.993 113.521 114.554 -0.066 0.000 2.940 148 T HA 0.878 5.228 4.350 0.000 0.000 0.288 148 T C 0.268 174.975 174.700 0.010 0.000 1.033 148 T CA -0.659 61.416 62.100 -0.042 0.000 1.033 148 T CB 1.563 70.439 68.868 0.012 0.000 1.079 148 T HN 1.255 nan 8.240 nan 0.000 0.496 149 G N -0.467 108.361 108.800 0.046 0.000 2.694 149 G HA2 0.492 4.452 3.960 0.000 0.000 0.290 149 G HA3 0.492 4.452 3.960 0.000 0.000 0.290 149 G C 0.737 175.682 174.900 0.075 0.000 1.386 149 G CA -0.146 44.983 45.100 0.048 0.000 0.872 149 G HN 0.967 nan 8.290 nan 0.000 0.475 150 T N -2.074 112.516 114.554 0.059 0.000 2.977 150 T HA -0.132 4.218 4.350 0.000 0.000 0.271 150 T C 1.533 176.276 174.700 0.072 0.000 1.105 150 T CA 2.005 64.142 62.100 0.063 0.000 1.116 150 T CB -0.273 68.623 68.868 0.046 0.000 0.878 150 T HN 0.512 nan 8.240 nan 0.000 0.509 151 D N 1.020 121.464 120.400 0.072 0.000 2.378 151 D HA 0.165 4.805 4.640 0.000 0.000 0.227 151 D C 1.706 178.072 176.300 0.110 0.000 1.012 151 D CA 0.752 54.799 54.000 0.078 0.000 0.905 151 D CB -0.980 39.859 40.800 0.066 0.000 0.895 151 D HN 0.660 nan 8.370 nan 0.000 0.532 152 G N -0.606 108.279 108.800 0.141 0.000 2.175 152 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 152 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 152 G C 0.001 175.098 174.900 0.328 0.000 0.982 152 G CA -0.001 45.218 45.100 0.200 0.000 0.641 152 G HN 0.441 nan 8.290 nan 0.000 0.527 153 N N -0.435 118.411 118.700 0.244 0.000 2.432 153 N HA 0.687 5.427 4.740 0.000 0.000 0.292 153 N C -0.689 174.790 175.510 -0.053 0.000 1.193 153 N CA -0.673 52.502 53.050 0.208 0.000 0.878 153 N CB 1.785 40.343 38.487 0.119 0.000 1.252 153 N HN 0.331 nan 8.380 nan 0.000 0.520 154 L N 1.036 122.010 121.223 -0.414 0.000 2.276 154 L HA 0.357 4.697 4.340 0.000 0.000 0.286 154 L C -0.471 176.223 176.870 -0.294 0.000 1.024 154 L CA -0.224 54.248 54.840 -0.614 0.000 0.826 154 L CB 0.440 41.733 42.059 -1.277 0.000 1.211 154 L HN 0.298 nan 8.230 nan 0.000 0.422 155 E N 6.077 126.168 120.200 -0.181 0.000 2.044 155 E HA 0.148 4.498 4.350 0.000 0.000 0.282 155 E C 0.829 177.355 176.600 -0.123 0.000 1.031 155 E CA -0.108 56.229 56.400 -0.105 0.000 0.824 155 E CB 1.456 31.123 29.700 -0.056 0.000 1.076 155 E HN 0.782 nan 8.360 nan 0.000 0.395 156 L N 1.611 122.758 121.223 -0.127 0.000 2.141 156 L HA -0.100 4.240 4.340 0.000 0.000 0.209 156 L C 1.329 178.142 176.870 -0.095 0.000 1.094 156 L CA 1.143 55.902 54.840 -0.134 0.000 0.763 156 L CB -0.176 41.790 42.059 -0.154 0.000 0.908 156 L HN 0.412 nan 8.230 nan 0.000 0.437 157 T N -3.370 111.144 114.554 -0.066 0.000 2.930 157 T HA 0.385 4.735 4.350 0.000 0.000 0.290 157 T C -0.193 174.486 174.700 -0.036 0.000 1.052 157 T CA -0.925 61.145 62.100 -0.050 0.000 1.017 157 T CB 2.079 70.924 68.868 -0.039 0.000 1.137 157 T HN -0.055 nan 8.240 nan 0.000 0.511 158 R N 0.515 120.996 120.500 -0.032 0.000 2.522 158 R HA 0.461 4.801 4.340 0.000 0.000 0.284 158 R C -1.128 175.165 176.300 -0.012 0.000 1.032 158 R CA -0.071 56.014 56.100 -0.024 0.000 1.049 158 R CB -0.085 30.200 30.300 -0.025 0.000 0.956 158 R HN 0.541 nan 8.270 nan 0.000 0.422 159 V N 4.296 124.205 119.914 -0.008 0.000 2.656 159 V HA 0.233 4.353 4.120 0.000 0.000 0.307 159 V C -0.050 176.045 176.094 0.002 0.000 1.051 159 V CA -0.735 61.567 62.300 0.002 0.000 0.893 159 V CB 1.973 33.802 31.823 0.009 0.000 0.999 159 V HN 1.048 nan 8.190 nan 0.000 0.426 160 S N 2.851 118.554 115.700 0.005 0.000 2.608 160 S HA 0.151 4.621 4.470 0.000 0.000 0.261 160 S C 1.522 176.126 174.600 0.007 0.000 1.314 160 S CA 0.160 58.362 58.200 0.004 0.000 0.992 160 S CB 1.112 64.315 63.200 0.005 0.000 0.935 160 S HN 1.021 nan 8.310 nan 0.000 0.564 161 S N 1.849 117.553 115.700 0.006 0.000 2.365 161 S HA -0.255 4.215 4.470 0.000 0.000 0.225 161 S C 1.554 176.161 174.600 0.011 0.000 1.039 161 S CA 1.337 59.542 58.200 0.009 0.000 1.033 161 S CB -1.280 61.925 63.200 0.007 0.000 0.887 161 S HN 0.907 nan 8.310 nan 0.000 0.447 162 N N 1.999 120.705 118.700 0.011 0.000 2.635 162 N HA 0.039 4.779 4.740 0.000 0.000 0.191 162 N C 1.326 176.845 175.510 0.016 0.000 1.155 162 N CA 0.901 53.959 53.050 0.013 0.000 0.927 162 N CB -0.653 37.841 38.487 0.011 0.000 0.976 162 N HN 0.758 nan 8.380 nan 0.000 0.448 163 G N -0.250 108.560 108.800 0.017 0.000 2.176 163 G HA2 -0.287 3.673 3.960 0.000 0.000 0.253 163 G HA3 -0.287 3.673 3.960 0.000 0.000 0.253 163 G C -0.104 174.809 174.900 0.023 0.000 0.979 163 G CA 0.291 45.403 45.100 0.021 0.000 0.641 163 G HN 0.597 nan 8.290 nan 0.000 0.530 164 S N 2.647 118.358 115.700 0.019 0.000 2.465 164 S HA 0.597 5.067 4.470 0.000 0.000 0.279 164 S C -1.628 172.983 174.600 0.019 0.000 1.201 164 S CA -0.960 57.252 58.200 0.021 0.000 1.053 164 S CB 1.209 64.420 63.200 0.018 0.000 0.953 164 S HN 0.299 nan 8.310 nan 0.000 0.488 165 P HA 0.152 nan 4.420 nan 0.000 0.272 165 P C -0.957 176.352 177.300 0.016 0.000 1.223 165 P CA -0.326 62.788 63.100 0.022 0.000 0.784 165 P CB 0.493 32.214 31.700 0.035 0.000 0.923 166 Q N 0.597 120.399 119.800 0.004 0.000 2.266 166 Q HA 0.533 4.873 4.340 0.000 0.000 0.261 166 Q C 0.677 176.668 176.000 -0.014 0.000 0.985 166 Q CA -0.560 55.240 55.803 -0.005 0.000 0.873 166 Q CB 1.842 30.572 28.738 -0.013 0.000 1.306 166 Q HN 0.558 nan 8.270 nan 0.000 0.447 167 G N -0.040 108.745 108.800 -0.025 0.000 2.588 167 G HA2 0.305 4.265 3.960 0.000 0.000 0.281 167 G HA3 0.305 4.265 3.960 0.000 0.000 0.281 167 G C -0.223 174.642 174.900 -0.058 0.000 1.236 167 G CA -0.219 44.851 45.100 -0.049 0.000 0.969 167 G HN 0.674 nan 8.290 nan 0.000 0.504 168 S N -1.848 113.806 115.700 -0.076 0.000 3.581 168 S HA -0.183 4.287 4.470 0.000 0.000 0.354 168 S C 0.471 175.035 174.600 -0.060 0.000 1.059 168 S CA 0.985 59.141 58.200 -0.073 0.000 1.060 168 S CB -1.598 61.560 63.200 -0.070 0.000 0.908 168 S HN 1.022 nan 8.310 nan 0.000 0.475 169 S N -0.273 115.394 115.700 -0.056 0.000 2.549 169 S HA 0.803 5.273 4.470 0.000 0.000 0.297 169 S C -0.478 174.086 174.600 -0.061 0.000 1.115 169 S CA -0.248 57.921 58.200 -0.053 0.000 1.059 169 S CB 1.945 65.119 63.200 -0.043 0.000 1.046 169 S HN 0.784 nan 8.310 nan 0.000 0.506 170 V N 3.192 123.065 119.914 -0.068 0.000 2.851 170 V HA 0.913 5.033 4.120 0.000 0.000 0.307 170 V C -0.261 175.779 176.094 -0.089 0.000 1.129 170 V CA 0.320 62.570 62.300 -0.084 0.000 0.932 170 V CB 1.630 33.398 31.823 -0.092 0.000 1.024 170 V HN 1.124 nan 8.190 nan 0.000 0.426 171 G N 5.396 114.133 108.800 -0.104 0.000 2.742 171 G HA2 0.800 4.760 3.960 0.000 0.000 0.296 171 G HA3 0.800 4.760 3.960 0.000 0.000 0.296 171 G C -1.708 173.119 174.900 -0.121 0.000 1.436 171 G CA -0.908 44.129 45.100 -0.105 0.000 0.928 171 G HN 0.857 nan 8.290 nan 0.000 0.520 172 R N -0.473 119.966 120.500 -0.103 0.000 2.799 172 R HA 0.850 5.190 4.340 0.000 0.000 0.270 172 R C -0.921 175.340 176.300 -0.065 0.000 1.010 172 R CA -0.955 55.101 56.100 -0.073 0.000 0.916 172 R CB 2.468 32.763 30.300 -0.008 0.000 1.228 172 R HN 0.883 nan 8.270 nan 0.000 0.469 173 A N 1.854 124.631 122.820 -0.072 0.000 2.353 173 A HA 0.671 4.991 4.320 0.000 0.000 0.299 173 A C -1.435 176.159 177.584 0.016 0.000 1.089 173 A CA -0.620 51.386 52.037 -0.052 0.000 0.736 173 A CB 0.797 19.727 19.000 -0.116 0.000 1.195 173 A HN 0.410 nan 8.150 nan 0.000 0.447 174 L N 2.040 123.307 121.223 0.073 0.000 2.334 174 L HA 0.564 4.904 4.340 0.000 0.000 0.276 174 L C -0.127 176.854 176.870 0.185 0.000 1.014 174 L CA -0.410 54.489 54.840 0.098 0.000 0.815 174 L CB 1.325 43.377 42.059 -0.013 0.000 1.268 174 L HN 0.697 nan 8.230 nan 0.000 0.428 175 F N 1.010 121.009 119.950 0.081 0.000 2.518 175 F HA 0.004 4.531 4.527 -0.000 0.000 0.359 175 F C 1.085 176.852 175.800 -0.055 0.000 1.118 175 F CA 0.184 58.100 58.000 -0.141 0.000 1.287 175 F CB 0.442 39.113 39.000 -0.548 0.000 1.132 175 F HN 0.475 nan 8.300 nan 0.000 0.587 176 Y N 3.966 123.658 120.300 -1.013 0.000 2.145 176 Y HA 0.022 4.572 4.550 -0.000 0.000 0.286 176 Y C 1.287 176.932 175.900 -0.425 0.000 1.145 176 Y CA 1.455 59.185 58.100 -0.616 0.000 1.148 176 Y CB -0.453 37.637 38.460 -0.617 0.000 0.981 176 Y HN 0.573 nan 8.280 nan 0.000 0.507 177 A N 1.282 123.901 122.820 -0.335 0.000 2.366 177 A HA 0.347 4.667 4.320 0.000 0.000 0.272 177 A C -2.422 175.270 177.584 0.180 0.000 1.135 177 A CA -1.497 50.575 52.037 0.059 0.000 0.804 177 A CB -0.397 18.762 19.000 0.265 0.000 1.064 177 A HN 0.147 nan 8.150 nan 0.000 0.499 178 P HA 0.223 nan 4.420 nan 0.000 0.268 178 P C -0.739 176.832 177.300 0.451 0.000 1.208 178 P CA 0.016 63.254 63.100 0.230 0.000 0.777 178 P CB 0.551 32.322 31.700 0.119 0.000 0.875 179 V N 2.121 122.290 119.914 0.425 0.000 2.495 179 V HA 0.198 4.318 4.120 0.000 0.000 0.298 179 V C 0.083 176.241 176.094 0.107 0.000 1.031 179 V CA -0.477 62.027 62.300 0.339 0.000 0.871 179 V CB 1.219 33.199 31.823 0.263 0.000 0.988 179 V HN 0.569 nan 8.190 nan 0.000 0.432 180 H N 3.612 122.447 119.070 -0.392 0.000 3.014 180 H HA 0.261 4.817 4.556 0.000 0.000 0.266 180 H C 0.826 175.889 175.328 -0.442 0.000 1.455 180 H CA -0.449 54.958 56.048 -1.068 0.000 1.402 180 H CB 0.823 29.817 29.762 -1.280 0.000 1.626 180 H HN 0.675 nan 8.280 nan 0.000 0.520 181 I N 5.673 126.148 120.570 -0.160 0.000 2.876 181 I HA -0.007 4.163 4.170 0.000 0.000 0.264 181 I C -0.096 176.142 176.117 0.201 0.000 1.204 181 I CA 0.370 61.720 61.300 0.084 0.000 1.485 181 I CB 0.105 38.191 38.000 0.144 0.000 1.103 181 I HN 0.538 nan 8.210 nan 0.000 0.446 182 W N -0.605 120.650 121.300 -0.074 0.000 3.066 182 W HA 0.617 5.277 4.660 -0.000 0.000 0.330 182 W C -1.251 175.115 176.519 -0.255 0.000 1.253 182 W CA -0.730 56.556 57.345 -0.099 0.000 1.187 182 W CB 0.756 30.231 29.460 0.026 0.000 1.434 182 W HN -0.287 nan 8.180 nan 0.000 0.572 183 E N 0.409 120.707 120.200 0.164 0.000 2.352 183 E HA 0.248 4.598 4.350 0.000 0.000 0.280 183 E C -0.018 176.759 176.600 0.295 0.000 0.930 183 E CA -0.369 56.032 56.400 0.003 0.000 0.765 183 E CB 2.879 32.377 29.700 -0.337 0.000 1.219 183 E HN 0.409 nan 8.360 nan 0.000 0.434 184 S N 0.856 116.754 115.700 0.330 0.000 2.383 184 S HA -0.159 4.311 4.470 0.000 0.000 0.229 184 S C 1.557 176.238 174.600 0.135 0.000 1.030 184 S CA 1.847 60.206 58.200 0.264 0.000 1.002 184 S CB -0.064 63.280 63.200 0.240 0.000 0.829 184 S HN 0.600 nan 8.310 nan 0.000 0.467 185 S N 1.021 116.778 115.700 0.096 0.000 2.593 185 S HA 0.457 4.927 4.470 0.000 0.000 0.217 185 S C 0.595 175.217 174.600 0.037 0.000 0.966 185 S CA -0.003 58.232 58.200 0.057 0.000 0.914 185 S CB -0.192 63.037 63.200 0.048 0.000 0.776 185 S HN 0.427 nan 8.310 nan 0.000 0.523 186 A N 1.274 124.117 122.820 0.039 0.000 2.450 186 A HA 0.531 4.851 4.320 0.000 0.000 0.255 186 A C 1.214 178.814 177.584 0.026 0.000 1.096 186 A CA -0.471 51.578 52.037 0.020 0.000 0.778 186 A CB 0.291 19.299 19.000 0.012 0.000 1.031 186 A HN 0.257 nan 8.150 nan 0.000 0.494 187 V N 2.972 122.893 119.914 0.011 0.000 2.407 187 V HA -0.046 4.074 4.120 0.000 0.000 0.245 187 V C 0.622 176.715 176.094 -0.003 0.000 1.041 187 V CA 1.422 63.724 62.300 0.003 0.000 1.040 187 V CB -0.346 31.475 31.823 -0.004 0.000 0.671 187 V HN 0.607 nan 8.190 nan 0.000 0.455 188 V N -0.345 119.568 119.914 -0.001 0.000 2.638 188 V HA 0.833 4.953 4.120 0.000 0.000 0.306 188 V C -0.439 175.665 176.094 0.016 0.000 1.052 188 V CA -0.544 61.750 62.300 -0.010 0.000 0.885 188 V CB 1.492 33.297 31.823 -0.029 0.000 0.999 188 V HN 0.227 nan 8.190 nan 0.000 0.424 189 A N 3.299 126.147 122.820 0.046 0.000 2.330 189 A HA 0.926 5.246 4.320 0.000 0.000 0.313 189 A C -0.113 177.537 177.584 0.109 0.000 1.124 189 A CA -0.337 51.769 52.037 0.115 0.000 0.774 189 A CB 1.405 20.539 19.000 0.223 0.000 1.198 189 A HN 1.207 nan 8.150 nan 0.000 0.465 190 S N 1.270 117.027 115.700 0.095 0.000 2.549 190 S HA 0.916 5.386 4.470 0.000 0.000 0.280 190 S C -0.697 173.974 174.600 0.119 0.000 1.109 190 S CA -0.656 57.558 58.200 0.023 0.000 0.905 190 S CB 1.354 64.502 63.200 -0.087 0.000 1.081 190 S HN 1.638 nan 8.310 nan 0.000 0.477 191 F N -0.897 119.087 119.950 0.057 0.000 2.645 191 F HA 0.876 5.403 4.527 -0.000 0.000 0.310 191 F C -1.587 174.163 175.800 -0.084 0.000 1.102 191 F CA -0.920 57.020 58.000 -0.100 0.000 0.952 191 F CB 1.440 40.442 39.000 0.003 0.000 1.326 191 F HN 0.714 nan 8.300 nan 0.000 0.456 192 D N 1.156 121.557 120.400 0.000 0.000 2.661 192 D HA 0.661 5.301 4.640 0.000 0.000 0.228 192 D C -1.657 174.649 176.300 0.010 0.000 1.183 192 D CA -0.713 53.293 54.000 0.011 0.000 0.844 192 D CB 2.123 42.871 40.800 -0.086 0.000 1.555 192 D HN 1.026 nan 8.370 nan 0.000 0.453 193 A N 0.521 123.379 122.820 0.063 0.000 2.539 193 A HA 0.740 5.060 4.320 0.000 0.000 0.296 193 A C -1.010 176.625 177.584 0.086 0.000 1.073 193 A CA -0.593 51.474 52.037 0.050 0.000 0.700 193 A CB 2.195 21.038 19.000 -0.261 0.000 1.296 193 A HN 0.440 nan 8.150 nan 0.000 0.405 194 T N 1.546 116.222 114.554 0.203 0.000 2.916 194 T HA 0.719 5.069 4.350 0.000 0.000 0.298 194 T C -1.088 173.841 174.700 0.381 0.000 1.031 194 T CA -0.161 62.012 62.100 0.123 0.000 0.993 194 T CB 0.866 69.797 68.868 0.106 0.000 1.045 194 T HN 1.087 nan 8.240 nan 0.000 0.454 195 F N -0.323 119.707 119.950 0.134 0.000 2.613 195 F HA 0.834 5.361 4.527 -0.000 0.000 0.310 195 F C -0.218 175.702 175.800 0.199 0.000 1.085 195 F CA -1.104 57.047 58.000 0.252 0.000 0.945 195 F CB 1.123 40.255 39.000 0.220 0.000 1.298 195 F HN 0.550 nan 8.300 nan 0.000 0.455 196 T N 0.487 115.283 114.554 0.403 0.000 2.918 196 T HA 0.858 5.208 4.350 0.000 0.000 0.286 196 T C -1.024 173.937 174.700 0.436 0.000 1.026 196 T CA -0.598 61.626 62.100 0.207 0.000 1.031 196 T CB 1.817 70.726 68.868 0.068 0.000 1.046 196 T HN 1.072 nan 8.240 nan 0.000 0.479 197 F N 0.407 120.480 119.950 0.204 0.000 2.668 197 F HA 0.811 5.338 4.527 -0.000 0.000 0.309 197 F C -2.148 173.776 175.800 0.206 0.000 1.117 197 F CA -1.799 56.349 58.000 0.248 0.000 0.951 197 F CB 1.461 40.670 39.000 0.347 0.000 1.323 197 F HN 0.624 nan 8.300 nan 0.000 0.451 198 L N 3.677 125.112 121.223 0.353 0.000 2.471 198 L HA 0.599 4.939 4.340 0.000 0.000 0.263 198 L C -1.524 175.541 176.870 0.326 0.000 0.985 198 L CA -1.048 53.941 54.840 0.249 0.000 0.868 198 L CB 1.102 43.251 42.059 0.151 0.000 1.203 198 L HN 0.702 nan 8.230 nan 0.000 0.429 199 I N 4.730 125.553 120.570 0.421 0.000 2.312 199 I HA 0.417 4.587 4.170 0.000 0.000 0.290 199 I C -0.079 176.157 176.117 0.199 0.000 1.008 199 I CA -0.331 61.161 61.300 0.321 0.000 1.226 199 I CB 1.151 39.394 38.000 0.405 0.000 1.371 199 I HN 0.540 nan 8.210 nan 0.000 0.468 200 K N 4.542 125.023 120.400 0.135 0.000 2.422 200 K HA 0.696 5.016 4.320 0.000 0.000 0.251 200 K C -1.286 175.353 176.600 0.066 0.000 0.933 200 K CA -0.446 55.890 56.287 0.081 0.000 0.798 200 K CB 2.144 34.684 32.500 0.067 0.000 1.238 200 K HN 0.550 nan 8.250 nan 0.000 0.428 201 S N 0.683 116.408 115.700 0.042 0.000 2.550 201 S HA 0.243 4.713 4.470 0.000 0.000 0.270 201 S C 0.013 174.625 174.600 0.019 0.000 1.145 201 S CA -0.457 57.767 58.200 0.039 0.000 0.852 201 S CB 1.454 64.683 63.200 0.049 0.000 1.119 201 S HN 0.667 nan 8.310 nan 0.000 0.465 202 S N 1.422 117.137 115.700 0.024 0.000 2.548 202 S HA 0.232 4.702 4.470 0.000 0.000 0.215 202 S C -0.017 174.590 174.600 0.012 0.000 0.976 202 S CA -0.134 58.074 58.200 0.014 0.000 0.908 202 S CB -0.281 62.931 63.200 0.020 0.000 0.781 202 S HN 0.670 nan 8.310 nan 0.000 0.519 203 D N 3.081 123.498 120.400 0.028 0.000 2.389 203 D HA 0.212 4.852 4.640 0.000 0.000 0.247 203 D C 1.294 177.563 176.300 -0.050 0.000 1.128 203 D CA 0.280 54.292 54.000 0.022 0.000 0.884 203 D CB 1.655 42.502 40.800 0.080 0.000 1.194 203 D HN 0.350 nan 8.370 nan 0.000 0.441 204 S N 2.160 117.810 115.700 -0.084 0.000 2.400 204 S HA -0.204 4.266 4.470 0.000 0.000 0.232 204 S C 0.532 174.887 174.600 -0.409 0.000 1.025 204 S CA 0.964 59.051 58.200 -0.188 0.000 0.993 204 S CB -0.278 62.857 63.200 -0.108 0.000 0.808 204 S HN 0.528 nan 8.310 nan 0.000 0.478 205 H N 2.404 121.372 119.070 -0.169 0.000 2.791 205 H HA 0.492 5.048 4.556 -0.000 0.000 0.272 205 H C -2.695 172.631 175.328 -0.002 0.000 1.188 205 H CA -1.873 54.113 56.048 -0.102 0.000 1.436 205 H CB 1.036 30.714 29.762 -0.140 0.000 1.467 205 H HN 0.307 nan 8.280 nan 0.000 0.500 206 P HA 0.314 nan 4.420 nan 0.000 0.271 206 P C -0.569 176.884 177.300 0.255 0.000 1.233 206 P CA -0.244 62.944 63.100 0.147 0.000 0.789 206 P CB 1.438 33.192 31.700 0.090 0.000 0.951 207 A N 0.474 123.410 122.820 0.193 0.000 2.612 207 A HA 0.433 4.753 4.320 0.000 0.000 0.293 207 A C -0.110 177.525 177.584 0.086 0.000 1.075 207 A CA -0.432 51.698 52.037 0.155 0.000 0.680 207 A CB 0.914 19.885 19.000 -0.047 0.000 1.279 207 A HN 0.480 nan 8.150 nan 0.000 0.411 208 D N -0.413 120.029 120.400 0.069 0.000 2.473 208 D HA 0.408 5.048 4.640 0.000 0.000 0.230 208 D C 0.721 177.096 176.300 0.124 0.000 1.097 208 D CA 1.483 55.542 54.000 0.099 0.000 0.861 208 D CB 1.467 42.288 40.800 0.035 0.000 1.114 208 D HN 1.281 nan 8.370 nan 0.000 0.500 209 G N 0.568 109.423 108.800 0.092 0.000 2.369 209 G HA2 0.178 4.138 3.960 0.000 0.000 0.295 209 G HA3 0.178 4.138 3.960 0.000 0.000 0.295 209 G C -1.765 173.142 174.900 0.012 0.000 1.298 209 G CA -0.876 44.277 45.100 0.088 0.000 0.940 209 G HN 0.021 nan 8.290 nan 0.000 0.536 210 I N 0.202 120.752 120.570 -0.033 0.000 2.730 210 I HA 0.735 4.905 4.170 0.000 0.000 0.298 210 I C 0.248 176.309 176.117 -0.093 0.000 1.089 210 I CA -1.008 60.228 61.300 -0.106 0.000 1.041 210 I CB 2.223 40.129 38.000 -0.156 0.000 1.235 210 I HN 1.096 nan 8.210 nan 0.000 0.423 211 A N 4.300 127.049 122.820 -0.118 0.000 2.475 211 A HA 0.737 5.057 4.320 0.000 0.000 0.301 211 A C -1.504 176.067 177.584 -0.023 0.000 1.059 211 A CA -0.419 51.611 52.037 -0.012 0.000 0.710 211 A CB 1.513 20.512 19.000 -0.002 0.000 1.288 211 A HN 0.566 nan 8.150 nan 0.000 0.408 212 F N 2.936 122.888 119.950 0.003 0.000 2.408 212 F HA 0.736 5.263 4.527 -0.000 0.000 0.344 212 F C -0.771 175.127 175.800 0.164 0.000 1.112 212 F CA -1.218 56.783 58.000 0.002 0.000 1.096 212 F CB 0.714 39.848 39.000 0.223 0.000 1.129 212 F HN 0.582 nan 8.300 nan 0.000 0.486 213 F N 5.198 124.549 119.950 -0.999 0.000 2.629 213 F HA 0.825 5.353 4.527 0.000 0.000 0.316 213 F C -1.965 173.337 175.800 -0.830 0.000 1.081 213 F CA -1.803 55.761 58.000 -0.726 0.000 0.954 213 F CB 1.160 39.914 39.000 -0.410 0.000 1.337 213 F HN 0.283 nan 8.300 nan 0.000 0.474 214 I N 2.351 122.688 120.570 -0.388 0.000 2.498 214 I HA 0.628 4.798 4.170 0.000 0.000 0.290 214 I C -0.778 175.316 176.117 -0.038 0.000 1.032 214 I CA -0.611 60.482 61.300 -0.345 0.000 1.073 214 I CB 2.250 40.095 38.000 -0.259 0.000 1.251 214 I HN 0.907 nan 8.210 nan 0.000 0.426 215 S N 2.959 118.644 115.700 -0.024 0.000 2.651 215 S HA 0.498 4.968 4.470 0.000 0.000 0.279 215 S C -0.823 173.808 174.600 0.051 0.000 1.148 215 S CA -1.136 57.113 58.200 0.081 0.000 0.837 215 S CB 1.423 64.750 63.200 0.212 0.000 1.138 215 S HN 0.742 nan 8.310 nan 0.000 0.478 216 N N 0.276 119.012 118.700 0.059 0.000 2.329 216 N HA 0.072 4.812 4.740 0.000 0.000 0.237 216 N C 1.520 177.049 175.510 0.030 0.000 1.258 216 N CA -0.010 53.072 53.050 0.052 0.000 0.866 216 N CB -0.062 38.451 38.487 0.043 0.000 1.102 216 N HN 0.798 nan 8.380 nan 0.000 0.440 217 I N -2.755 117.830 120.570 0.024 0.000 2.454 217 I HA -0.193 3.977 4.170 0.000 0.000 0.254 217 I C 0.564 176.655 176.117 -0.043 0.000 1.156 217 I CA 1.322 62.617 61.300 -0.009 0.000 1.433 217 I CB -0.504 37.483 38.000 -0.022 0.000 1.082 217 I HN 0.581 nan 8.210 nan 0.000 0.432 218 D N 1.108 121.487 120.400 -0.036 0.000 2.358 218 D HA 0.060 4.700 4.640 0.000 0.000 0.224 218 D C 0.782 177.060 176.300 -0.037 0.000 1.123 218 D CA -0.161 53.809 54.000 -0.050 0.000 0.833 218 D CB -0.226 40.544 40.800 -0.050 0.000 0.946 218 D HN 0.267 nan 8.370 nan 0.000 0.505 219 S N 0.399 116.090 115.700 -0.015 0.000 2.558 219 S HA 0.295 4.765 4.470 0.000 0.000 0.288 219 S C 0.173 174.753 174.600 -0.033 0.000 1.318 219 S CA -0.206 57.986 58.200 -0.013 0.000 1.056 219 S CB 0.207 63.439 63.200 0.055 0.000 0.853 219 S HN 0.462 nan 8.310 nan 0.000 0.505 220 S N 4.092 119.750 115.700 -0.070 0.000 2.618 220 S HA 0.560 5.030 4.470 0.000 0.000 0.277 220 S C -0.503 174.020 174.600 -0.129 0.000 1.138 220 S CA -1.054 57.096 58.200 -0.083 0.000 0.844 220 S CB 0.579 63.737 63.200 -0.070 0.000 1.127 220 S HN 0.681 nan 8.310 nan 0.000 0.474 221 I N 2.417 122.908 120.570 -0.132 0.000 2.664 221 I HA 0.159 4.329 4.170 0.000 0.000 0.284 221 I C -2.147 173.893 176.117 -0.129 0.000 1.154 221 I CA -1.276 59.928 61.300 -0.161 0.000 1.402 221 I CB -0.118 37.801 38.000 -0.135 0.000 1.395 221 I HN 0.446 nan 8.210 nan 0.000 0.545 222 P HA 0.006 nan 4.420 nan 0.000 0.269 222 P C -0.275 176.982 177.300 -0.072 0.000 1.209 222 P CA -0.302 62.742 63.100 -0.094 0.000 0.776 222 P CB 0.566 32.212 31.700 -0.089 0.000 0.876 223 S N 2.200 117.869 115.700 -0.052 0.000 2.560 223 S HA 0.323 4.793 4.470 0.000 0.000 0.284 223 S C 1.125 175.702 174.600 -0.038 0.000 1.327 223 S CA 0.349 58.522 58.200 -0.044 0.000 1.055 223 S CB -0.884 62.295 63.200 -0.035 0.000 0.868 223 S HN 0.998 nan 8.310 nan 0.000 0.506 224 G N 2.422 111.198 108.800 -0.040 0.000 2.246 224 G HA2 -0.245 3.715 3.960 0.000 0.000 0.273 224 G HA3 -0.245 3.715 3.960 0.000 0.000 0.273 224 G C 0.407 175.288 174.900 -0.033 0.000 1.055 224 G CA 0.459 45.538 45.100 -0.035 0.000 0.851 224 G HN 1.945 nan 8.290 nan 0.000 0.500 225 S N -1.036 114.635 115.700 -0.048 0.000 2.601 225 S HA 0.453 4.923 4.470 0.000 0.000 0.244 225 S C 1.123 175.687 174.600 -0.059 0.000 1.001 225 S CA 0.792 58.963 58.200 -0.048 0.000 0.984 225 S CB 0.301 63.454 63.200 -0.078 0.000 0.842 225 S HN 1.474 nan 8.310 nan 0.000 0.474 226 T N -1.185 113.334 114.554 -0.058 0.000 2.698 226 T HA 0.596 4.946 4.350 0.000 0.000 0.295 226 T C 1.352 176.022 174.700 -0.051 0.000 1.007 226 T CA 0.222 62.285 62.100 -0.061 0.000 0.980 226 T CB -0.177 68.652 68.868 -0.065 0.000 1.036 226 T HN 1.347 nan 8.240 nan 0.000 0.526 227 G N 1.617 110.382 108.800 -0.060 0.000 2.574 227 G HA2 -0.384 3.576 3.960 0.000 0.000 0.286 227 G HA3 -0.384 3.576 3.960 0.000 0.000 0.286 227 G C 0.852 175.743 174.900 -0.015 0.000 1.212 227 G CA 0.919 45.981 45.100 -0.063 0.000 0.979 227 G HN 1.242 nan 8.290 nan 0.000 0.557 228 R N 0.747 121.255 120.500 0.013 0.000 2.237 228 R HA 0.166 4.506 4.340 0.000 0.000 0.219 228 R C 2.272 178.617 176.300 0.076 0.000 1.080 228 R CA 1.739 57.883 56.100 0.073 0.000 0.995 228 R CB -0.333 30.025 30.300 0.097 0.000 0.875 228 R HN 0.512 nan 8.270 nan 0.000 0.462 229 L N 0.978 122.233 121.223 0.053 0.000 2.558 229 L HA 0.173 4.513 4.340 0.000 0.000 0.225 229 L C 0.738 177.644 176.870 0.060 0.000 1.128 229 L CA 0.043 54.938 54.840 0.092 0.000 0.868 229 L CB -0.175 41.928 42.059 0.073 0.000 1.006 229 L HN 0.190 nan 8.230 nan 0.000 0.454 230 L N 0.505 121.730 121.223 0.004 0.000 4.179 230 L HA -0.299 4.041 4.340 0.000 0.000 0.418 230 L C 1.173 177.954 176.870 -0.149 0.000 1.168 230 L CA 0.362 55.173 54.840 -0.048 0.000 0.972 230 L CB -2.298 39.755 42.059 -0.011 0.000 2.005 230 L HN 0.551 nan 8.230 nan 0.000 0.935 231 G N -1.101 107.606 108.800 -0.157 0.000 2.155 231 G HA2 -0.338 3.622 3.960 0.000 0.000 0.257 231 G HA3 -0.338 3.622 3.960 0.000 0.000 0.257 231 G C 0.651 175.310 174.900 -0.401 0.000 0.983 231 G CA 0.631 45.586 45.100 -0.241 0.000 0.676 231 G HN 0.443 nan 8.290 nan 0.000 0.528 232 L N -2.320 118.639 121.223 -0.440 0.000 2.500 232 L HA 0.495 4.835 4.340 0.000 0.000 0.219 232 L C 0.602 176.906 176.870 -0.943 0.000 1.057 232 L CA 0.246 54.581 54.840 -0.841 0.000 0.854 232 L CB 0.224 41.667 42.059 -1.027 0.000 1.078 232 L HN 0.127 nan 8.230 nan 0.000 0.480 233 F N -0.379 119.484 119.950 -0.144 0.000 2.563 233 F HA 0.396 4.923 4.527 -0.000 0.000 0.316 233 F C -1.735 174.018 175.800 -0.078 0.000 1.076 233 F CA -2.099 55.844 58.000 -0.095 0.000 0.921 233 F CB 0.963 39.921 39.000 -0.069 0.000 1.209 233 F HN -0.308 nan 8.300 nan 0.000 0.462 234 P HA 0.027 nan 4.420 nan 0.000 0.231 234 P C -0.757 176.575 177.300 0.053 0.000 1.168 234 P CA 1.047 64.178 63.100 0.052 0.000 0.779 234 P CB 0.299 32.021 31.700 0.037 0.000 0.844 235 D N -2.324 118.124 120.400 0.080 0.000 2.692 235 D HA 0.416 5.056 4.640 0.000 0.000 0.303 235 D C -0.395 175.910 176.300 0.009 0.000 1.278 235 D CA -0.913 53.107 54.000 0.033 0.000 0.852 235 D CB -0.096 40.712 40.800 0.012 0.000 1.375 235 D HN -0.183 nan 8.370 nan 0.000 0.453 236 A N -0.375 122.429 122.820 -0.026 0.000 2.415 236 A HA 0.227 4.548 4.320 0.000 0.000 0.248 236 A C 0.332 177.853 177.584 -0.105 0.000 1.299 236 A CA -0.426 51.571 52.037 -0.066 0.000 0.899 236 A CB -1.320 17.659 19.000 -0.035 0.000 0.997 236 A HN 0.462 nan 8.150 nan 0.000 0.506 237 N N 0.000 118.643 118.700 -0.096 0.000 1.763 237 N HA 0.000 4.740 4.740 0.000 0.000 0.220 237 N CA 0.000 52.994 53.050 -0.094 0.000 0.885 237 N CB 0.000 38.451 38.487 -0.060 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667