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 1apx_1_B DATA FIRST_RESID 2 DATA SEQUENCE GKSYPTVSPD YQKAIEKAKR KLRGFIAEKK CAPLILRLAW HSAGTFDSKT DATA SEQUENCE KTGGPFGTIK HQAELAHGAN NGLDIAVRLL EPIKEQFPIV SYADFYQLAG DATA SEQUENCE VVAVEITGGP EVPFHPGRED KPEPPPEGRL PDATKGSDHL RDVFGKAMGL DATA SEQUENCE SDQDIVALSG GHTIGAAHKE RSGFEGPWTS NPLIFDNSYF TELLTGEKDG DATA SEQUENCE LLQLPSDKAL LTDSVFRPLV EKYAADEDVF FADYAEAHLK LSELGFAEA 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 2 G C 0.000 174.602 174.900 -0.496 0.000 0.946 2 G CA 0.000 44.880 45.100 -0.366 0.000 0.502 3 K N -0.306 119.739 120.400 -0.593 0.000 2.493 3 K HA 0.268 4.589 4.320 0.001 0.000 0.201 3 K C 0.746 176.924 176.600 -0.704 0.000 1.355 3 K CA 0.076 56.028 56.287 -0.558 0.000 0.953 3 K CB 1.272 33.589 32.500 -0.305 0.000 1.316 3 K HN 0.305 nan 8.250 nan 0.000 0.522 4 S N 1.514 116.833 115.700 -0.635 0.000 2.505 4 S HA 0.327 4.798 4.470 0.001 0.000 0.280 4 S C -1.141 173.157 174.600 -0.503 0.000 1.197 4 S CA -0.654 57.255 58.200 -0.484 0.000 1.138 4 S CB -0.072 62.967 63.200 -0.268 0.000 1.010 4 S HN 0.053 nan 8.310 nan 0.000 0.480 5 Y N 4.597 124.746 120.300 -0.251 0.000 2.425 5 Y HA 0.292 4.843 4.550 0.002 0.000 0.331 5 Y C -1.241 174.595 175.900 -0.106 0.000 1.157 5 Y CA -2.202 55.757 58.100 -0.235 0.000 1.372 5 Y CB -0.171 38.175 38.460 -0.190 0.000 1.253 5 Y HN 0.462 nan 8.280 nan 0.000 0.536 6 P HA 0.111 nan 4.420 nan 0.000 0.275 6 P C -0.632 176.708 177.300 0.067 0.000 1.228 6 P CA -0.441 62.711 63.100 0.087 0.000 0.786 6 P CB 0.892 32.671 31.700 0.131 0.000 0.927 7 T N 1.641 116.213 114.554 0.029 0.000 2.794 7 T HA 0.344 4.695 4.350 0.001 0.000 0.296 7 T C 0.407 175.094 174.700 -0.021 0.000 0.949 7 T CA -0.274 61.835 62.100 0.015 0.000 1.101 7 T CB 0.262 69.137 68.868 0.012 0.000 0.905 7 T HN 0.353 nan 8.240 nan 0.000 0.516 8 V N 1.165 121.059 119.914 -0.033 0.000 2.960 8 V HA 0.840 4.961 4.120 0.001 0.000 0.315 8 V C 0.354 176.448 176.094 0.001 0.000 1.087 8 V CA -1.319 60.924 62.300 -0.096 0.000 0.982 8 V CB 1.691 33.367 31.823 -0.245 0.000 1.039 8 V HN 0.900 nan 8.190 nan 0.000 0.437 9 S N 1.542 117.264 115.700 0.036 0.000 2.584 9 S HA 0.315 4.786 4.470 0.001 0.000 0.270 9 S C -1.704 172.964 174.600 0.114 0.000 1.346 9 S CA -0.294 57.955 58.200 0.081 0.000 1.018 9 S CB 0.540 63.799 63.200 0.098 0.000 0.899 9 S HN 0.733 nan 8.310 nan 0.000 0.542 10 P HA -0.027 nan 4.420 nan 0.000 0.220 10 P C 0.649 178.002 177.300 0.088 0.000 1.148 10 P CA 0.934 64.079 63.100 0.076 0.000 0.803 10 P CB 0.031 31.762 31.700 0.052 0.000 0.782 11 D N -1.997 118.461 120.400 0.096 0.000 2.149 11 D HA -0.153 4.488 4.640 0.001 0.000 0.201 11 D C 1.813 178.177 176.300 0.106 0.000 0.972 11 D CA 1.073 55.125 54.000 0.085 0.000 0.835 11 D CB -0.752 40.093 40.800 0.075 0.000 0.966 11 D HN 0.174 nan 8.370 nan 0.000 0.476 12 Y N 1.434 121.755 120.300 0.035 0.000 2.181 12 Y HA -0.251 4.301 4.550 0.002 0.000 0.288 12 Y C 2.488 178.409 175.900 0.035 0.000 1.146 12 Y CA 1.738 59.861 58.100 0.038 0.000 1.164 12 Y CB -0.083 38.400 38.460 0.038 0.000 0.982 12 Y HN -0.123 nan 8.280 nan 0.000 0.515 13 Q N 0.911 120.863 119.800 0.255 0.000 2.079 13 Q HA -0.196 4.145 4.340 0.001 0.000 0.200 13 Q C 2.276 178.315 176.000 0.065 0.000 0.974 13 Q CA 2.084 57.985 55.803 0.164 0.000 0.840 13 Q CB -0.357 28.454 28.738 0.121 0.000 0.898 13 Q HN 0.438 nan 8.270 nan 0.000 0.430 14 K N -0.797 119.634 120.400 0.051 0.000 2.097 14 K HA -0.125 4.195 4.320 0.001 0.000 0.206 14 K C 1.846 178.445 176.600 -0.002 0.000 1.049 14 K CA 1.218 57.520 56.287 0.024 0.000 0.933 14 K CB -0.281 32.240 32.500 0.035 0.000 0.717 14 K HN 0.273 nan 8.250 nan 0.000 0.442 15 A N 1.464 124.269 122.820 -0.026 0.000 1.933 15 A HA -0.126 4.195 4.320 0.001 0.000 0.218 15 A C 2.006 179.442 177.584 -0.248 0.000 1.175 15 A CA 1.097 53.100 52.037 -0.056 0.000 0.628 15 A CB -0.405 18.535 19.000 -0.098 0.000 0.814 15 A HN 0.269 nan 8.150 nan 0.000 0.444 16 I N 0.850 121.298 120.570 -0.204 0.000 2.226 16 I HA -0.266 3.905 4.170 0.001 0.000 0.245 16 I C 2.611 178.602 176.117 -0.211 0.000 1.100 16 I CA 2.083 63.266 61.300 -0.196 0.000 1.374 16 I CB -1.408 36.609 38.000 0.029 0.000 1.057 16 I HN 0.751 nan 8.210 nan 0.000 0.413 17 E N 1.156 121.284 120.200 -0.121 0.000 2.106 17 E HA -0.261 4.090 4.350 0.001 0.000 0.192 17 E C 2.215 178.740 176.600 -0.126 0.000 0.984 17 E CA 1.279 57.616 56.400 -0.104 0.000 0.806 17 E CB -0.311 29.361 29.700 -0.046 0.000 0.750 17 E HN 0.374 nan 8.360 nan 0.000 0.458 18 K N 0.553 120.881 120.400 -0.119 0.000 2.062 18 K HA -0.052 4.269 4.320 0.001 0.000 0.205 18 K C 2.251 178.724 176.600 -0.212 0.000 1.051 18 K CA 1.091 57.349 56.287 -0.047 0.000 0.941 18 K CB -0.223 32.373 32.500 0.159 0.000 0.719 18 K HN 0.216 nan 8.250 nan 0.000 0.440 19 A N 1.578 123.978 122.820 -0.700 0.000 1.940 19 A HA -0.227 4.093 4.320 0.001 0.000 0.219 19 A C 2.003 179.340 177.584 -0.412 0.000 1.176 19 A CA 1.820 53.282 52.037 -0.958 0.000 0.631 19 A CB -0.465 17.860 19.000 -1.124 0.000 0.814 19 A HN 0.337 nan 8.150 nan 0.000 0.446 20 K N -0.454 119.743 120.400 -0.339 0.000 2.032 20 K HA -0.165 4.156 4.320 0.001 0.000 0.209 20 K C 2.297 178.802 176.600 -0.159 0.000 1.048 20 K CA 1.524 57.654 56.287 -0.262 0.000 0.927 20 K CB -0.181 32.177 32.500 -0.236 0.000 0.712 20 K HN 0.454 nan 8.250 nan 0.000 0.441 21 R N 0.155 120.590 120.500 -0.110 0.000 2.092 21 R HA -0.059 4.281 4.340 0.001 0.000 0.231 21 R C 2.249 178.549 176.300 -0.001 0.000 1.119 21 R CA 1.040 57.113 56.100 -0.044 0.000 0.970 21 R CB -0.029 30.260 30.300 -0.018 0.000 0.864 21 R HN 0.056 nan 8.270 nan 0.000 0.440 22 K N 0.844 121.256 120.400 0.021 0.000 2.097 22 K HA -0.061 4.260 4.320 0.001 0.000 0.205 22 K C 2.117 178.771 176.600 0.090 0.000 1.050 22 K CA 1.018 57.363 56.287 0.097 0.000 0.938 22 K CB -0.258 32.371 32.500 0.214 0.000 0.718 22 K HN 0.211 nan 8.250 nan 0.000 0.442 23 L N 0.451 121.679 121.223 0.007 0.000 2.093 23 L HA -0.120 4.221 4.340 0.001 0.000 0.208 23 L C 2.604 179.503 176.870 0.049 0.000 1.085 23 L CA 1.039 55.883 54.840 0.007 0.000 0.755 23 L CB -0.261 41.705 42.059 -0.155 0.000 0.904 23 L HN 0.140 nan 8.230 nan 0.000 0.435 24 R N -0.181 120.318 120.500 -0.001 0.000 2.080 24 R HA -0.141 4.199 4.340 0.001 0.000 0.236 24 R C 2.358 178.679 176.300 0.035 0.000 1.137 24 R CA 1.535 57.633 56.100 -0.003 0.000 0.943 24 R CB -0.896 29.387 30.300 -0.029 0.000 0.846 24 R HN 0.431 nan 8.270 nan 0.000 0.431 25 G N 0.435 109.270 108.800 0.059 0.000 2.418 25 G HA2 -0.297 3.664 3.960 0.001 0.000 0.217 25 G HA3 -0.297 3.664 3.960 0.001 0.000 0.217 25 G C 1.273 176.226 174.900 0.089 0.000 1.158 25 G CA 0.464 45.603 45.100 0.064 0.000 0.771 25 G HN 0.281 nan 8.290 nan 0.000 0.545 26 F N 1.290 121.246 119.950 0.011 0.000 2.113 26 F HA 0.038 4.568 4.527 0.005 0.000 0.297 26 F C 2.486 178.295 175.800 0.015 0.000 1.103 26 F CA 1.235 59.248 58.000 0.022 0.000 1.248 26 F CB -0.111 38.914 39.000 0.041 0.000 0.999 26 F HN 0.088 nan 8.300 nan 0.000 0.475 27 I N 0.268 120.918 120.570 0.133 0.000 2.226 27 I HA -0.291 3.880 4.170 0.001 0.000 0.245 27 I C 2.677 178.754 176.117 -0.066 0.000 1.100 27 I CA 1.160 62.477 61.300 0.028 0.000 1.374 27 I CB -0.946 37.107 38.000 0.088 0.000 1.057 27 I HN 0.260 nan 8.210 nan 0.000 0.413 28 A N 0.160 122.954 122.820 -0.043 0.000 1.873 28 A HA -0.237 4.084 4.320 0.001 0.000 0.215 28 A C 2.371 179.908 177.584 -0.079 0.000 1.186 28 A CA 1.646 53.656 52.037 -0.045 0.000 0.616 28 A CB -0.612 18.373 19.000 -0.024 0.000 0.823 28 A HN 0.431 nan 8.150 nan 0.000 0.442 29 E N -0.294 119.840 120.200 -0.111 0.000 2.077 29 E HA -0.207 4.144 4.350 0.001 0.000 0.193 29 E C 1.435 177.928 176.600 -0.179 0.000 0.989 29 E CA 1.167 57.490 56.400 -0.129 0.000 0.800 29 E CB -0.030 29.594 29.700 -0.127 0.000 0.746 29 E HN 0.300 nan 8.360 nan 0.000 0.452 30 K N 0.474 120.692 120.400 -0.304 0.000 2.365 30 K HA -0.006 4.315 4.320 0.001 0.000 0.197 30 K C 0.489 176.998 176.600 -0.153 0.000 1.042 30 K CA 0.319 56.428 56.287 -0.298 0.000 0.987 30 K CB 0.098 32.263 32.500 -0.559 0.000 0.779 30 K HN 0.124 nan 8.250 nan 0.000 0.484 31 K N -0.277 120.057 120.400 -0.109 0.000 3.117 31 K HA -0.164 4.157 4.320 0.001 0.000 0.269 31 K C 0.474 177.066 176.600 -0.013 0.000 1.098 31 K CA 0.741 57.003 56.287 -0.041 0.000 0.785 31 K CB -2.634 29.852 32.500 -0.023 0.000 1.242 31 K HN 0.447 nan 8.250 nan 0.000 0.491 32 C N -2.982 116.306 119.300 -0.020 0.000 2.778 32 C HA 0.614 5.075 4.460 0.001 0.000 0.294 32 C C 2.321 177.344 174.990 0.055 0.000 1.331 32 C CA -0.113 58.921 59.018 0.025 0.000 1.741 32 C CB -0.371 27.389 27.740 0.033 0.000 2.106 32 C HN 0.528 nan 8.230 nan 0.000 0.603 33 A N 2.825 125.673 122.820 0.048 0.000 1.892 33 A HA -0.067 4.254 4.320 0.001 0.000 0.218 33 A C 0.198 177.831 177.584 0.082 0.000 1.188 33 A CA 2.252 54.324 52.037 0.058 0.000 0.631 33 A CB -1.715 17.312 19.000 0.046 0.000 0.822 33 A HN 0.529 nan 8.150 nan 0.000 0.447 34 P HA -0.156 nan 4.420 nan 0.000 0.215 34 P C 1.681 179.050 177.300 0.116 0.000 1.157 34 P CA 1.021 64.193 63.100 0.120 0.000 0.868 34 P CB -0.102 31.686 31.700 0.145 0.000 0.788 35 L N -0.916 120.365 121.223 0.098 0.000 2.083 35 L HA -0.144 4.197 4.340 0.001 0.000 0.209 35 L C 1.998 178.903 176.870 0.059 0.000 1.083 35 L CA 1.899 56.779 54.840 0.067 0.000 0.752 35 L CB -1.183 40.902 42.059 0.043 0.000 0.899 35 L HN -0.122 nan 8.230 nan 0.000 0.433 36 I N -0.930 119.685 120.570 0.074 0.000 2.315 36 I HA -0.219 3.952 4.170 0.001 0.000 0.248 36 I C 2.419 178.582 176.117 0.077 0.000 1.117 36 I CA 1.053 62.395 61.300 0.070 0.000 1.404 36 I CB -1.327 36.717 38.000 0.073 0.000 1.071 36 I HN 0.333 nan 8.210 nan 0.000 0.419 37 L N 1.243 122.528 121.223 0.103 0.000 2.093 37 L HA -0.133 4.208 4.340 0.001 0.000 0.208 37 L C 2.731 179.711 176.870 0.183 0.000 1.085 37 L CA 1.682 56.611 54.840 0.148 0.000 0.755 37 L CB -0.784 41.374 42.059 0.165 0.000 0.904 37 L HN 0.135 nan 8.230 nan 0.000 0.435 38 R N -0.717 119.874 120.500 0.151 0.000 2.096 38 R HA -0.191 4.150 4.340 0.001 0.000 0.235 38 R C 2.283 178.590 176.300 0.012 0.000 1.127 38 R CA 1.842 58.031 56.100 0.148 0.000 0.968 38 R CB -0.449 29.875 30.300 0.040 0.000 0.861 38 R HN 0.456 nan 8.270 nan 0.000 0.440 39 L N 0.713 121.928 121.223 -0.014 0.000 2.017 39 L HA -0.059 4.282 4.340 0.001 0.000 0.208 39 L C 2.351 179.206 176.870 -0.024 0.000 1.073 39 L CA 2.223 57.020 54.840 -0.072 0.000 0.745 39 L CB -0.633 41.371 42.059 -0.092 0.000 0.894 39 L HN 0.219 nan 8.230 nan 0.000 0.432 40 A N -0.320 122.534 122.820 0.056 0.000 1.902 40 A HA -0.281 4.039 4.320 0.001 0.000 0.217 40 A C 2.287 179.954 177.584 0.140 0.000 1.181 40 A CA 1.833 53.928 52.037 0.098 0.000 0.623 40 A CB -1.519 17.559 19.000 0.130 0.000 0.818 40 A HN 0.845 nan 8.150 nan 0.000 0.443 41 W N 0.027 121.337 121.300 0.017 0.000 2.355 41 W HA -0.197 4.463 4.660 0.000 0.000 0.309 41 W C 1.817 178.401 176.519 0.108 0.000 1.206 41 W CA 1.681 59.045 57.345 0.031 0.000 1.284 41 W CB -0.644 28.853 29.460 0.061 0.000 1.145 41 W HN 0.567 nan 8.180 nan 0.000 0.502 42 H N 0.243 119.014 119.070 -0.497 0.000 2.491 42 H HA -0.096 4.462 4.556 0.002 0.000 0.290 42 H C 2.401 177.517 175.328 -0.353 0.000 1.050 42 H CA 1.346 57.019 56.048 -0.625 0.000 1.309 42 H CB 0.172 29.701 29.762 -0.388 0.000 1.392 42 H HN 0.143 nan 8.280 nan 0.000 0.554 43 S N 0.120 115.760 115.700 -0.099 0.000 2.395 43 S HA -0.038 4.433 4.470 0.001 0.000 0.225 43 S C 2.325 176.875 174.600 -0.083 0.000 1.027 43 S CA 0.724 58.879 58.200 -0.074 0.000 0.965 43 S CB 0.137 63.322 63.200 -0.025 0.000 0.812 43 S HN 0.479 nan 8.310 nan 0.000 0.482 44 A N 1.172 123.948 122.820 -0.074 0.000 1.956 44 A HA 0.362 4.683 4.320 0.001 0.000 0.212 44 A C 2.123 179.683 177.584 -0.040 0.000 1.188 44 A CA 0.923 52.926 52.037 -0.057 0.000 0.675 44 A CB -1.014 17.982 19.000 -0.006 0.000 0.845 44 A HN 0.477 nan 8.150 nan 0.000 0.455 45 G N 0.085 108.788 108.800 -0.161 0.000 2.740 45 G HA2 -0.025 3.936 3.960 0.001 0.000 0.208 45 G HA3 -0.025 3.936 3.960 0.001 0.000 0.208 45 G C 1.229 175.982 174.900 -0.245 0.000 1.148 45 G CA 1.560 46.506 45.100 -0.256 0.000 0.795 45 G HN 0.644 nan 8.290 nan 0.000 0.526 46 T N -2.819 111.652 114.554 -0.138 0.000 3.081 46 T HA 0.233 4.583 4.350 0.001 0.000 0.250 46 T C 0.751 175.486 174.700 0.058 0.000 1.100 46 T CA -0.714 61.342 62.100 -0.074 0.000 1.038 46 T CB -0.137 68.701 68.868 -0.050 0.000 0.962 46 T HN 0.017 nan 8.240 nan 0.000 0.516 47 F N 3.198 123.128 119.950 -0.033 0.000 2.572 47 F HA 0.367 4.895 4.527 0.001 0.000 0.370 47 F C -0.007 175.799 175.800 0.010 0.000 1.103 47 F CA -1.064 56.953 58.000 0.028 0.000 1.286 47 F CB 0.414 39.453 39.000 0.065 0.000 1.105 47 F HN 0.072 nan 8.300 nan 0.000 0.583 48 D N 3.257 123.218 120.400 -0.733 0.000 2.420 48 D HA 0.195 4.835 4.640 0.001 0.000 0.255 48 D C 0.692 176.381 176.300 -1.017 0.000 1.185 48 D CA 0.095 53.722 54.000 -0.621 0.000 0.904 48 D CB 1.077 41.692 40.800 -0.308 0.000 1.102 48 D HN 0.484 nan 8.370 nan 0.000 0.534 49 S N 3.043 118.174 115.700 -0.949 0.000 2.387 49 S HA -0.281 4.189 4.470 0.001 0.000 0.230 49 S C 1.743 176.181 174.600 -0.270 0.000 1.035 49 S CA 0.855 58.714 58.200 -0.568 0.000 1.014 49 S CB -0.092 63.066 63.200 -0.069 0.000 0.836 49 S HN 0.283 nan 8.310 nan 0.000 0.466 50 K N 1.708 121.980 120.400 -0.214 0.000 1.978 50 K HA -0.055 4.266 4.320 0.001 0.000 0.214 50 K C 2.663 179.195 176.600 -0.113 0.000 1.049 50 K CA 2.187 58.403 56.287 -0.119 0.000 0.939 50 K CB -1.401 31.043 32.500 -0.094 0.000 0.721 50 K HN 0.763 nan 8.250 nan 0.000 0.441 51 T N -1.965 112.502 114.554 -0.146 0.000 3.088 51 T HA 0.071 4.422 4.350 0.001 0.000 0.259 51 T C 0.545 175.186 174.700 -0.098 0.000 1.122 51 T CA 0.525 62.563 62.100 -0.103 0.000 1.095 51 T CB -0.071 68.741 68.868 -0.094 0.000 0.930 51 T HN 0.132 nan 8.240 nan 0.000 0.508 52 K N 1.833 122.125 120.400 -0.179 0.000 3.125 52 K HA -0.144 4.176 4.320 0.001 0.000 0.268 52 K C -0.096 176.528 176.600 0.039 0.000 1.078 52 K CA 1.002 57.253 56.287 -0.060 0.000 0.775 52 K CB -2.228 30.309 32.500 0.062 0.000 1.253 52 K HN 0.837 nan 8.250 nan 0.000 0.486 53 T N -2.678 111.834 114.554 -0.069 0.000 2.926 53 T HA 0.829 5.180 4.350 0.001 0.000 0.289 53 T C 0.879 175.682 174.700 0.172 0.000 1.054 53 T CA -0.205 61.928 62.100 0.056 0.000 1.015 53 T CB 1.966 70.832 68.868 -0.003 0.000 1.167 53 T HN 1.070 nan 8.240 nan 0.000 0.526 54 G N -0.437 108.497 108.800 0.222 0.000 2.698 54 G HA2 0.381 4.342 3.960 0.001 0.000 0.233 54 G HA3 0.381 4.342 3.960 0.001 0.000 0.233 54 G C 0.317 175.527 174.900 0.517 0.000 1.352 54 G CA 0.112 45.377 45.100 0.274 0.000 0.879 54 G HN 2.792 nan 8.290 nan 0.000 0.567 55 G N -2.201 106.807 108.800 0.347 0.000 2.498 55 G HA2 0.381 4.341 3.960 0.001 0.000 0.651 55 G HA3 0.381 4.341 3.960 0.001 0.000 0.651 55 G C -2.528 172.301 174.900 -0.119 0.000 1.284 55 G CA 0.445 45.657 45.100 0.185 0.000 0.950 55 G HN 1.468 nan 8.290 nan 0.000 0.511 56 P HA 0.383 nan 4.420 nan 0.000 0.249 56 P C -0.619 176.139 177.300 -0.904 0.000 1.737 56 P CA 0.281 63.056 63.100 -0.541 0.000 1.128 56 P CB -0.836 30.600 31.700 -0.441 0.000 1.942 57 F N 0.747 120.734 119.950 0.062 0.000 2.749 57 F HA 0.371 4.899 4.527 0.002 0.000 0.380 57 F C 1.662 177.522 175.800 0.100 0.000 1.365 57 F CA -0.369 57.667 58.000 0.060 0.000 1.186 57 F CB 0.117 39.141 39.000 0.039 0.000 1.080 57 F HN 0.324 nan 8.300 nan 0.000 0.513 58 G N 0.359 109.315 108.800 0.260 0.000 2.205 58 G HA2 -0.454 3.507 3.960 0.001 0.000 0.269 58 G HA3 -0.454 3.507 3.960 0.001 0.000 0.269 58 G C 1.387 176.428 174.900 0.234 0.000 0.977 58 G CA 1.265 46.575 45.100 0.349 0.000 0.652 58 G HN 0.507 nan 8.290 nan 0.000 0.539 59 T N -1.539 113.058 114.554 0.071 0.000 3.007 59 T HA 0.140 4.491 4.350 0.001 0.000 0.270 59 T C 2.239 176.894 174.700 -0.075 0.000 1.107 59 T CA 1.163 63.145 62.100 -0.196 0.000 1.118 59 T CB -0.017 68.695 68.868 -0.260 0.000 0.889 59 T HN 0.585 nan 8.240 nan 0.000 0.506 60 I N 1.679 122.253 120.570 0.006 0.000 2.700 60 I HA -0.134 4.036 4.170 0.001 0.000 0.261 60 I C 2.295 178.403 176.117 -0.015 0.000 1.219 60 I CA 1.188 62.458 61.300 -0.050 0.000 1.463 60 I CB -0.123 37.799 38.000 -0.130 0.000 1.092 60 I HN 0.406 nan 8.210 nan 0.000 0.452 61 K N -0.669 119.795 120.400 0.107 0.000 2.432 61 K HA -0.035 4.285 4.320 0.001 0.000 0.196 61 K C 0.399 177.034 176.600 0.058 0.000 1.038 61 K CA 0.403 56.736 56.287 0.077 0.000 0.986 61 K CB -0.288 32.222 32.500 0.018 0.000 0.782 61 K HN 0.396 nan 8.250 nan 0.000 0.485 62 H N 2.198 121.214 119.070 -0.091 0.000 2.683 62 H HA -0.013 4.544 4.556 0.001 0.000 0.339 62 H C 1.025 176.295 175.328 -0.096 0.000 1.081 62 H CA -0.527 55.468 56.048 -0.088 0.000 1.432 62 H CB 1.453 31.171 29.762 -0.074 0.000 1.462 62 H HN 0.258 nan 8.280 nan 0.000 0.557 63 Q N 3.040 122.846 119.800 0.010 0.000 2.112 63 Q HA -0.196 4.145 4.340 0.001 0.000 0.206 63 Q C 1.975 177.950 176.000 -0.042 0.000 0.987 63 Q CA 1.739 57.529 55.803 -0.022 0.000 0.858 63 Q CB -0.873 27.850 28.738 -0.025 0.000 0.905 63 Q HN 0.714 nan 8.270 nan 0.000 0.420 64 A N 1.237 124.039 122.820 -0.030 0.000 1.902 64 A HA -0.220 4.101 4.320 0.001 0.000 0.217 64 A C 2.076 179.498 177.584 -0.271 0.000 1.181 64 A CA 1.726 53.723 52.037 -0.067 0.000 0.623 64 A CB -0.611 18.385 19.000 -0.008 0.000 0.818 64 A HN 0.610 nan 8.150 nan 0.000 0.443 65 E N -0.328 119.665 120.200 -0.345 0.000 2.076 65 E HA -0.049 4.302 4.350 0.001 0.000 0.190 65 E C 1.825 178.101 176.600 -0.539 0.000 0.979 65 E CA 0.560 56.516 56.400 -0.739 0.000 0.807 65 E CB -0.181 29.307 29.700 -0.353 0.000 0.761 65 E HN 0.578 nan 8.360 nan 0.000 0.454 66 L N 0.481 121.567 121.223 -0.228 0.000 2.265 66 L HA -0.100 4.241 4.340 0.001 0.000 0.215 66 L C 2.276 179.100 176.870 -0.076 0.000 1.117 66 L CA 0.809 55.582 54.840 -0.113 0.000 0.782 66 L CB -0.196 41.827 42.059 -0.061 0.000 0.914 66 L HN 0.218 nan 8.230 nan 0.000 0.441 67 A N -1.905 120.854 122.820 -0.102 0.000 2.206 67 A HA -0.039 4.282 4.320 0.001 0.000 0.211 67 A C 0.509 178.146 177.584 0.089 0.000 1.158 67 A CA -0.057 51.975 52.037 -0.008 0.000 0.761 67 A CB -0.784 18.218 19.000 0.002 0.000 0.801 67 A HN 0.409 nan 8.150 nan 0.000 0.473 68 H N -0.823 118.255 119.070 0.012 0.000 2.929 68 H HA 0.198 4.755 4.556 0.001 0.000 0.317 68 H C 1.742 177.086 175.328 0.026 0.000 1.031 68 H CA -0.284 55.770 56.048 0.010 0.000 1.466 68 H CB 1.109 30.866 29.762 -0.008 0.000 1.482 68 H HN 0.315 nan 8.280 nan 0.000 0.561 69 G N 3.000 111.887 108.800 0.144 0.000 2.503 69 G HA2 -0.371 3.590 3.960 0.001 0.000 0.221 69 G HA3 -0.371 3.590 3.960 0.001 0.000 0.221 69 G C 1.726 176.699 174.900 0.122 0.000 1.131 69 G CA 0.814 45.975 45.100 0.102 0.000 0.756 69 G HN 0.707 nan 8.290 nan 0.000 0.572 70 A N 0.435 123.335 122.820 0.134 0.000 2.121 70 A HA 0.043 4.364 4.320 0.001 0.000 0.218 70 A C 1.803 179.548 177.584 0.269 0.000 1.154 70 A CA 1.103 53.246 52.037 0.177 0.000 0.679 70 A CB -0.123 18.928 19.000 0.085 0.000 0.795 70 A HN 0.327 nan 8.150 nan 0.000 0.458 71 N N 0.540 119.363 118.700 0.206 0.000 2.295 71 N HA 0.029 4.769 4.740 0.001 0.000 0.221 71 N C -0.366 175.192 175.510 0.080 0.000 1.129 71 N CA -0.110 53.044 53.050 0.174 0.000 0.836 71 N CB -0.465 38.097 38.487 0.125 0.000 1.040 71 N HN 0.491 nan 8.380 nan 0.000 0.494 72 N N 0.364 119.117 118.700 0.089 0.000 2.414 72 N HA 0.170 4.911 4.740 0.001 0.000 0.268 72 N C 1.298 176.822 175.510 0.024 0.000 1.286 72 N CA 1.226 54.310 53.050 0.056 0.000 0.896 72 N CB 0.162 38.693 38.487 0.073 0.000 1.093 72 N HN 0.352 nan 8.380 nan 0.000 0.480 73 G N 2.488 111.289 108.800 0.002 0.000 2.213 73 G HA2 -0.265 3.696 3.960 0.001 0.000 0.236 73 G HA3 -0.265 3.696 3.960 0.001 0.000 0.236 73 G C 0.847 175.727 174.900 -0.033 0.000 0.991 73 G CA 0.247 45.333 45.100 -0.025 0.000 0.629 73 G HN 0.515 nan 8.290 nan 0.000 0.517 74 L N 1.721 122.924 121.223 -0.034 0.000 2.362 74 L HA 0.035 4.376 4.340 0.001 0.000 0.219 74 L C 2.765 179.614 176.870 -0.035 0.000 1.134 74 L CA 1.528 56.338 54.840 -0.051 0.000 0.807 74 L CB -0.418 41.600 42.059 -0.069 0.000 0.927 74 L HN 0.536 nan 8.230 nan 0.000 0.447 75 D N 0.729 121.117 120.400 -0.019 0.000 2.178 75 D HA -0.233 4.407 4.640 0.001 0.000 0.201 75 D C 1.971 178.277 176.300 0.010 0.000 0.980 75 D CA 1.330 55.326 54.000 -0.007 0.000 0.842 75 D CB -0.370 40.428 40.800 -0.003 0.000 0.948 75 D HN 0.373 nan 8.370 nan 0.000 0.472 76 I N 0.984 121.558 120.570 0.008 0.000 2.315 76 I HA -0.171 4.000 4.170 0.001 0.000 0.248 76 I C 2.736 178.883 176.117 0.050 0.000 1.117 76 I CA 1.098 62.413 61.300 0.025 0.000 1.404 76 I CB -0.291 37.714 38.000 0.007 0.000 1.071 76 I HN 0.036 nan 8.210 nan 0.000 0.419 77 A N 0.359 123.200 122.820 0.036 0.000 1.930 77 A HA -0.112 4.208 4.320 0.001 0.000 0.217 77 A C 2.438 180.080 177.584 0.097 0.000 1.175 77 A CA 1.342 53.417 52.037 0.064 0.000 0.627 77 A CB -0.853 18.160 19.000 0.020 0.000 0.815 77 A HN 0.218 nan 8.150 nan 0.000 0.443 78 V N 0.128 120.080 119.914 0.063 0.000 2.407 78 V HA -0.256 3.865 4.120 0.001 0.000 0.248 78 V C 2.673 178.863 176.094 0.160 0.000 1.055 78 V CA 2.222 64.597 62.300 0.124 0.000 1.049 78 V CB -0.741 31.118 31.823 0.059 0.000 0.662 78 V HN 0.528 nan 8.190 nan 0.000 0.455 79 R N -0.923 119.640 120.500 0.105 0.000 2.090 79 R HA -0.059 4.282 4.340 0.001 0.000 0.228 79 R C 2.195 178.555 176.300 0.101 0.000 1.110 79 R CA 0.964 57.119 56.100 0.092 0.000 0.973 79 R CB -0.433 29.906 30.300 0.066 0.000 0.869 79 R HN 0.308 nan 8.270 nan 0.000 0.440 80 L N 0.806 122.108 121.223 0.132 0.000 2.079 80 L HA -0.162 4.178 4.340 0.001 0.000 0.210 80 L C 2.116 179.001 176.870 0.025 0.000 1.081 80 L CA 1.668 56.619 54.840 0.185 0.000 0.752 80 L CB -0.324 41.916 42.059 0.301 0.000 0.896 80 L HN 0.166 nan 8.230 nan 0.000 0.433 81 L N -1.907 119.361 121.223 0.075 0.000 2.375 81 L HA -0.052 4.288 4.340 0.001 0.000 0.215 81 L C 2.337 179.243 176.870 0.059 0.000 1.108 81 L CA 0.103 54.975 54.840 0.053 0.000 0.830 81 L CB -0.362 41.902 42.059 0.341 0.000 0.959 81 L HN 0.181 nan 8.230 nan 0.000 0.457 82 E N 1.459 121.708 120.200 0.082 0.000 2.108 82 E HA -0.215 4.136 4.350 0.001 0.000 0.203 82 E C -0.635 175.921 176.600 -0.073 0.000 1.022 82 E CA 2.000 58.418 56.400 0.030 0.000 0.823 82 E CB -1.115 28.627 29.700 0.069 0.000 0.744 82 E HN 0.283 nan 8.360 nan 0.000 0.456 83 P HA -0.136 nan 4.420 nan 0.000 0.219 83 P C 1.326 178.543 177.300 -0.139 0.000 1.146 83 P CA 1.299 64.338 63.100 -0.103 0.000 0.808 83 P CB -0.064 31.589 31.700 -0.079 0.000 0.779 84 I N -0.545 119.938 120.570 -0.146 0.000 2.480 84 I HA -0.114 4.057 4.170 0.001 0.000 0.251 84 I C 2.532 178.588 176.117 -0.102 0.000 1.124 84 I CA 0.945 62.218 61.300 -0.046 0.000 1.444 84 I CB -0.469 37.565 38.000 0.056 0.000 1.098 84 I HN -0.085 nan 8.210 nan 0.000 0.428 85 K N 1.848 121.998 120.400 -0.416 0.000 2.147 85 K HA -0.174 4.147 4.320 0.001 0.000 0.205 85 K C 1.787 178.096 176.600 -0.486 0.000 1.049 85 K CA 1.531 57.288 56.287 -0.883 0.000 0.936 85 K CB -0.153 31.706 32.500 -1.069 0.000 0.722 85 K HN 0.310 nan 8.250 nan 0.000 0.446 86 E N -0.011 119.999 120.200 -0.316 0.000 2.268 86 E HA -0.175 4.176 4.350 0.001 0.000 0.195 86 E C 1.826 178.245 176.600 -0.301 0.000 0.995 86 E CA 0.888 57.139 56.400 -0.249 0.000 0.836 86 E CB 0.023 29.622 29.700 -0.168 0.000 0.763 86 E HN 0.498 nan 8.360 nan 0.000 0.491 87 Q N -0.517 119.036 119.800 -0.412 0.000 2.378 87 Q HA -0.024 4.317 4.340 0.001 0.000 0.205 87 Q C -0.115 175.293 176.000 -0.986 0.000 0.954 87 Q CA 0.577 55.964 55.803 -0.694 0.000 0.901 87 Q CB 0.262 28.479 28.738 -0.869 0.000 0.981 87 Q HN 0.181 nan 8.270 nan 0.000 0.483 88 F N 0.405 120.200 119.950 -0.259 0.000 2.531 88 F HA 0.273 4.799 4.527 -0.000 0.000 0.333 88 F C -1.799 173.808 175.800 -0.322 0.000 1.292 88 F CA -2.246 55.591 58.000 -0.271 0.000 1.184 88 F CB 1.192 40.025 39.000 -0.279 0.000 1.426 88 F HN -0.088 nan 8.300 nan 0.000 0.559 89 P HA -0.172 nan 4.420 nan 0.000 0.218 89 P C 1.621 178.857 177.300 -0.107 0.000 1.149 89 P CA 1.418 64.427 63.100 -0.151 0.000 0.817 89 P CB 0.253 31.885 31.700 -0.114 0.000 0.785 90 I N -2.785 117.736 120.570 -0.082 0.000 2.676 90 I HA 0.020 4.191 4.170 0.001 0.000 0.259 90 I C 0.526 176.605 176.117 -0.064 0.000 1.194 90 I CA 0.373 61.654 61.300 -0.032 0.000 1.473 90 I CB -0.701 37.299 38.000 -0.000 0.000 1.096 90 I HN -0.354 nan 8.210 nan 0.000 0.443 91 V N 3.483 123.253 119.914 -0.241 0.000 2.555 91 V HA 0.144 4.265 4.120 0.001 0.000 0.286 91 V C 0.865 176.902 176.094 -0.094 0.000 1.044 91 V CA -0.173 61.948 62.300 -0.300 0.000 1.026 91 V CB 0.835 32.456 31.823 -0.337 0.000 0.981 91 V HN 0.576 nan 8.190 nan 0.000 0.480 92 S N 3.796 119.565 115.700 0.116 0.000 2.603 92 S HA 0.261 4.732 4.470 0.001 0.000 0.268 92 S C 0.634 175.239 174.600 0.010 0.000 1.317 92 S CA -0.305 57.956 58.200 0.101 0.000 1.012 92 S CB 0.321 63.640 63.200 0.198 0.000 0.926 92 S HN 0.511 nan 8.310 nan 0.000 0.539 93 Y N 1.086 121.377 120.300 -0.015 0.000 2.333 93 Y HA -0.041 4.510 4.550 0.001 0.000 0.290 93 Y C 2.709 178.576 175.900 -0.055 0.000 1.144 93 Y CA 1.361 59.369 58.100 -0.154 0.000 1.228 93 Y CB -0.930 37.497 38.460 -0.055 0.000 0.985 93 Y HN 0.873 nan 8.280 nan 0.000 0.542 94 A N 0.269 123.229 122.820 0.234 0.000 1.851 94 A HA -0.227 4.094 4.320 0.001 0.000 0.216 94 A C 1.920 179.574 177.584 0.116 0.000 1.195 94 A CA 2.235 54.375 52.037 0.171 0.000 0.622 94 A CB -0.828 18.252 19.000 0.134 0.000 0.831 94 A HN 0.327 nan 8.150 nan 0.000 0.444 95 D N -1.389 119.088 120.400 0.129 0.000 2.117 95 D HA -0.104 4.537 4.640 0.001 0.000 0.197 95 D C 1.616 178.016 176.300 0.167 0.000 0.987 95 D CA 1.056 55.201 54.000 0.240 0.000 0.829 95 D CB -0.428 40.566 40.800 0.324 0.000 0.961 95 D HN 0.378 nan 8.370 nan 0.000 0.460 96 F N 0.646 120.519 119.950 -0.128 0.000 2.065 96 F HA -0.301 4.226 4.527 -0.000 0.000 0.298 96 F C 2.019 177.704 175.800 -0.191 0.000 1.112 96 F CA 1.485 59.309 58.000 -0.294 0.000 1.212 96 F CB -0.584 38.104 39.000 -0.520 0.000 0.975 96 F HN -0.009 nan 8.300 nan 0.000 0.476 97 Y N 0.150 120.456 120.300 0.011 0.000 2.224 97 Y HA -0.198 4.352 4.550 0.000 0.000 0.289 97 Y C 2.561 178.410 175.900 -0.086 0.000 1.146 97 Y CA 1.199 59.267 58.100 -0.054 0.000 1.182 97 Y CB -1.193 37.320 38.460 0.089 0.000 0.983 97 Y HN 0.146 nan 8.280 nan 0.000 0.524 98 Q N -0.512 119.364 119.800 0.127 0.000 2.123 98 Q HA -0.110 4.231 4.340 0.001 0.000 0.199 98 Q C 2.481 178.454 176.000 -0.045 0.000 0.966 98 Q CA 0.799 56.685 55.803 0.139 0.000 0.845 98 Q CB -0.853 28.045 28.738 0.267 0.000 0.907 98 Q HN 0.468 nan 8.270 nan 0.000 0.439 99 L N 0.725 121.718 121.223 -0.383 0.000 2.046 99 L HA -0.065 4.276 4.340 0.001 0.000 0.208 99 L C 2.054 178.610 176.870 -0.522 0.000 1.077 99 L CA 2.042 56.358 54.840 -0.873 0.000 0.747 99 L CB -0.815 40.606 42.059 -1.064 0.000 0.896 99 L HN 0.122 nan 8.230 nan 0.000 0.432 100 A N -0.634 121.917 122.820 -0.447 0.000 1.933 100 A HA -0.042 4.278 4.320 0.001 0.000 0.218 100 A C 2.323 179.822 177.584 -0.141 0.000 1.175 100 A CA 1.429 53.270 52.037 -0.326 0.000 0.628 100 A CB -1.493 17.308 19.000 -0.332 0.000 0.814 100 A HN 0.527 nan 8.150 nan 0.000 0.444 101 G N -0.661 108.108 108.800 -0.052 0.000 2.402 101 G HA2 -0.085 3.876 3.960 0.001 0.000 0.216 101 G HA3 -0.085 3.876 3.960 0.001 0.000 0.216 101 G C 1.502 176.431 174.900 0.049 0.000 1.162 101 G CA 1.136 46.282 45.100 0.076 0.000 0.777 101 G HN 0.295 nan 8.290 nan 0.000 0.539 102 V N 0.501 120.375 119.914 -0.068 0.000 2.343 102 V HA -0.163 3.958 4.120 0.001 0.000 0.247 102 V C 3.041 178.999 176.094 -0.226 0.000 1.051 102 V CA 1.482 63.650 62.300 -0.220 0.000 1.036 102 V CB -0.204 31.474 31.823 -0.243 0.000 0.654 102 V HN 0.250 nan 8.190 nan 0.000 0.451 103 V N 0.225 120.011 119.914 -0.212 0.000 2.358 103 V HA -0.230 3.890 4.120 0.001 0.000 0.246 103 V C 2.702 178.716 176.094 -0.132 0.000 1.047 103 V CA 1.836 64.026 62.300 -0.183 0.000 1.035 103 V CB -1.138 30.573 31.823 -0.187 0.000 0.658 103 V HN 0.559 nan 8.190 nan 0.000 0.452 104 A N -0.089 122.678 122.820 -0.089 0.000 1.917 104 A HA -0.188 4.133 4.320 0.001 0.000 0.219 104 A C 2.393 179.928 177.584 -0.082 0.000 1.182 104 A CA 2.279 54.291 52.037 -0.042 0.000 0.633 104 A CB -0.696 18.314 19.000 0.018 0.000 0.819 104 A HN 0.356 nan 8.150 nan 0.000 0.448 105 V N -0.252 119.567 119.914 -0.159 0.000 2.358 105 V HA -0.237 3.883 4.120 0.001 0.000 0.246 105 V C 2.501 178.350 176.094 -0.409 0.000 1.047 105 V CA 2.206 64.284 62.300 -0.370 0.000 1.035 105 V CB -0.658 30.881 31.823 -0.474 0.000 0.658 105 V HN 0.768 nan 8.190 nan 0.000 0.452 106 E N 0.574 120.595 120.200 -0.298 0.000 2.051 106 E HA -0.224 4.126 4.350 0.001 0.000 0.192 106 E C 2.144 178.647 176.600 -0.160 0.000 0.991 106 E CA 1.913 58.167 56.400 -0.244 0.000 0.799 106 E CB -0.160 29.420 29.700 -0.200 0.000 0.748 106 E HN 0.785 nan 8.360 nan 0.000 0.449 107 I N -0.854 119.647 120.570 -0.116 0.000 2.830 107 I HA -0.055 4.116 4.170 0.001 0.000 0.263 107 I C 1.993 178.090 176.117 -0.033 0.000 1.230 107 I CA 1.356 62.618 61.300 -0.063 0.000 1.480 107 I CB -0.333 37.641 38.000 -0.044 0.000 1.095 107 I HN -0.029 nan 8.210 nan 0.000 0.455 108 T N -1.951 112.583 114.554 -0.032 0.000 3.129 108 T HA 0.438 4.789 4.350 0.001 0.000 0.251 108 T C 1.490 176.232 174.700 0.070 0.000 1.117 108 T CA 0.333 62.457 62.100 0.040 0.000 1.034 108 T CB 0.172 69.104 68.868 0.106 0.000 0.968 108 T HN 0.735 nan 8.240 nan 0.000 0.526 109 G N 0.237 109.035 108.800 -0.004 0.000 2.163 109 G HA2 -0.029 3.932 3.960 0.001 0.000 0.213 109 G HA3 -0.029 3.932 3.960 0.001 0.000 0.213 109 G C 0.430 175.307 174.900 -0.038 0.000 0.991 109 G CA -0.309 44.815 45.100 0.039 0.000 0.653 109 G HN 0.947 nan 8.290 nan 0.000 0.518 110 G N 0.318 108.902 108.800 -0.360 0.000 2.621 110 G HA2 0.648 4.609 3.960 0.001 0.000 0.271 110 G HA3 0.648 4.609 3.960 0.001 0.000 0.271 110 G C -1.326 173.050 174.900 -0.873 0.000 1.236 110 G CA -0.276 44.208 45.100 -1.027 0.000 0.958 110 G HN 0.307 nan 8.290 nan 0.000 0.512 111 P HA 0.197 nan 4.420 nan 0.000 0.274 111 P C -0.803 176.251 177.300 -0.411 0.000 1.256 111 P CA -0.214 62.529 63.100 -0.596 0.000 0.795 111 P CB 1.049 32.423 31.700 -0.543 0.000 1.038 112 E N 0.025 120.077 120.200 -0.247 0.000 2.001 112 E HA 0.271 4.622 4.350 0.001 0.000 0.279 112 E C -0.627 175.859 176.600 -0.190 0.000 1.045 112 E CA -0.555 55.721 56.400 -0.208 0.000 0.833 112 E CB 0.480 30.097 29.700 -0.139 0.000 1.077 112 E HN 0.112 nan 8.360 nan 0.000 0.397 113 V N 5.556 125.325 119.914 -0.243 0.000 2.488 113 V HA 0.186 4.307 4.120 0.001 0.000 0.277 113 V C -1.874 174.135 176.094 -0.142 0.000 1.046 113 V CA -1.758 60.410 62.300 -0.220 0.000 0.986 113 V CB 0.575 32.156 31.823 -0.405 0.000 0.989 113 V HN 0.585 nan 8.190 nan 0.000 0.475 114 P HA 0.247 nan 4.420 nan 0.000 0.269 114 P C -1.029 176.201 177.300 -0.117 0.000 1.209 114 P CA -0.069 62.953 63.100 -0.130 0.000 0.776 114 P CB 0.331 31.971 31.700 -0.100 0.000 0.876 115 F N 2.426 122.125 119.950 -0.420 0.000 2.540 115 F HA 0.450 4.979 4.527 0.003 0.000 0.317 115 F C -0.762 174.695 175.800 -0.572 0.000 1.104 115 F CA -0.595 57.200 58.000 -0.343 0.000 0.913 115 F CB 1.442 40.316 39.000 -0.210 0.000 1.170 115 F HN 0.358 nan 8.300 nan 0.000 0.450 116 H N 5.241 123.747 119.070 -0.939 0.000 2.823 116 H HA 0.395 4.952 4.556 0.002 0.000 0.332 116 H C -2.584 172.255 175.328 -0.815 0.000 0.980 116 H CA -1.775 53.832 56.048 -0.735 0.000 1.286 116 H CB 1.389 30.602 29.762 -0.915 0.000 1.541 116 H HN 0.349 nan 8.280 nan 0.000 0.521 117 P HA 0.270 nan 4.420 nan 0.000 0.276 117 P C 0.625 177.883 177.300 -0.071 0.000 1.252 117 P CA -0.003 62.998 63.100 -0.165 0.000 0.802 117 P CB 1.501 33.316 31.700 0.191 0.000 1.035 118 G N 0.229 108.935 108.800 -0.157 0.000 2.425 118 G HA2 -0.122 3.839 3.960 0.001 0.000 0.177 118 G HA3 -0.122 3.839 3.960 0.001 0.000 0.177 118 G C 0.115 174.921 174.900 -0.157 0.000 0.999 118 G CA -0.581 44.462 45.100 -0.095 0.000 0.723 118 G HN 0.507 nan 8.290 nan 0.000 0.491 119 R N 1.168 121.394 120.500 -0.457 0.000 2.537 119 R HA 0.480 4.820 4.340 0.001 0.000 0.280 119 R C -0.128 176.196 176.300 0.040 0.000 1.058 119 R CA 0.260 56.185 56.100 -0.292 0.000 1.057 119 R CB 0.695 30.759 30.300 -0.393 0.000 0.973 119 R HN 0.394 nan 8.270 nan 0.000 0.438 120 E N 1.343 121.648 120.200 0.175 0.000 2.214 120 E HA 0.124 4.475 4.350 0.001 0.000 0.274 120 E C -0.874 175.859 176.600 0.221 0.000 0.977 120 E CA -0.793 55.696 56.400 0.148 0.000 0.827 120 E CB 1.275 31.021 29.700 0.078 0.000 1.130 120 E HN 0.368 nan 8.360 nan 0.000 0.394 121 D N 2.025 122.540 120.400 0.192 0.000 2.304 121 D HA 0.160 4.800 4.640 0.001 0.000 0.250 121 D C -0.506 175.881 176.300 0.144 0.000 1.107 121 D CA 0.180 54.310 54.000 0.216 0.000 0.885 121 D CB 0.958 41.899 40.800 0.235 0.000 1.192 121 D HN 0.123 nan 8.370 nan 0.000 0.436 122 K N 2.440 122.919 120.400 0.132 0.000 2.207 122 K HA 0.276 4.596 4.320 0.001 0.000 0.255 122 K C -1.507 175.112 176.600 0.032 0.000 0.941 122 K CA -1.517 54.800 56.287 0.049 0.000 0.825 122 K CB 2.265 34.767 32.500 0.004 0.000 1.119 122 K HN 0.137 nan 8.250 nan 0.000 0.430 123 P HA -0.094 nan 4.420 nan 0.000 0.225 123 P C -0.701 176.608 177.300 0.016 0.000 1.156 123 P CA 0.952 64.104 63.100 0.087 0.000 0.787 123 P CB 0.422 32.168 31.700 0.077 0.000 0.802 124 E N 2.093 122.273 120.200 -0.033 0.000 2.092 124 E HA 0.290 4.640 4.350 0.001 0.000 0.271 124 E C -2.204 174.351 176.600 -0.075 0.000 0.919 124 E CA -2.325 54.050 56.400 -0.042 0.000 0.760 124 E CB 1.021 30.717 29.700 -0.006 0.000 1.106 124 E HN 0.271 nan 8.360 nan 0.000 0.408 125 P HA 0.164 nan 4.420 nan 0.000 0.274 125 P C -2.447 174.860 177.300 0.012 0.000 1.237 125 P CA -1.264 61.783 63.100 -0.088 0.000 0.793 125 P CB 0.253 31.874 31.700 -0.132 0.000 0.977 126 P HA 0.280 nan 4.420 nan 0.000 0.276 126 P C -2.364 174.995 177.300 0.099 0.000 1.261 126 P CA -1.622 61.516 63.100 0.064 0.000 0.800 126 P CB -0.761 30.974 31.700 0.058 0.000 1.066 127 P HA 0.163 nan 4.420 nan 0.000 0.274 127 P C -0.133 177.065 177.300 -0.170 0.000 1.237 127 P CA -0.064 63.023 63.100 -0.023 0.000 0.793 127 P CB 0.787 32.466 31.700 -0.036 0.000 0.977 128 E N -0.215 119.763 120.200 -0.370 0.000 2.390 128 E HA 0.341 4.692 4.350 0.001 0.000 0.261 128 E C 0.869 177.298 176.600 -0.286 0.000 1.076 128 E CA 0.283 56.299 56.400 -0.639 0.000 0.905 128 E CB -0.215 29.067 29.700 -0.695 0.000 0.984 128 E HN 0.769 nan 8.360 nan 0.000 0.427 129 G N 3.169 111.827 108.800 -0.237 0.000 2.179 129 G HA2 -0.256 3.705 3.960 0.001 0.000 0.220 129 G HA3 -0.256 3.705 3.960 0.001 0.000 0.220 129 G C 0.866 175.723 174.900 -0.071 0.000 0.990 129 G CA 0.347 45.380 45.100 -0.111 0.000 0.646 129 G HN 0.609 nan 8.290 nan 0.000 0.517 130 R N -0.441 119.992 120.500 -0.113 0.000 2.200 130 R HA 0.317 4.658 4.340 0.001 0.000 0.208 130 R C 1.184 177.405 176.300 -0.132 0.000 1.033 130 R CA 0.153 56.191 56.100 -0.103 0.000 1.000 130 R CB 0.052 30.284 30.300 -0.114 0.000 0.906 130 R HN 0.396 nan 8.270 nan 0.000 0.462 131 L N 2.298 123.418 121.223 -0.172 0.000 2.417 131 L HA 0.204 4.545 4.340 0.001 0.000 0.268 131 L C -1.985 174.885 176.870 -0.000 0.000 1.158 131 L CA -2.120 52.587 54.840 -0.223 0.000 0.819 131 L CB 0.325 42.132 42.059 -0.420 0.000 1.112 131 L HN -0.193 nan 8.230 nan 0.000 0.458 132 P HA -0.026 nan 4.420 nan 0.000 0.268 132 P C -1.133 176.404 177.300 0.394 0.000 1.208 132 P CA -0.070 63.230 63.100 0.333 0.000 0.777 132 P CB 0.423 32.349 31.700 0.377 0.000 0.875 133 D N 1.048 121.751 120.400 0.505 0.000 2.303 133 D HA 0.315 4.956 4.640 0.001 0.000 0.236 133 D C 0.751 177.199 176.300 0.247 0.000 1.068 133 D CA -0.606 53.537 54.000 0.238 0.000 0.830 133 D CB 1.378 42.173 40.800 -0.009 0.000 1.109 133 D HN 0.248 nan 8.370 nan 0.000 0.496 134 A N 2.732 125.700 122.820 0.245 0.000 2.178 134 A HA -0.107 4.214 4.320 0.001 0.000 0.218 134 A C 1.736 179.402 177.584 0.138 0.000 1.157 134 A CA 1.812 53.950 52.037 0.167 0.000 0.689 134 A CB -0.534 18.487 19.000 0.035 0.000 0.787 134 A HN 0.658 nan 8.150 nan 0.000 0.465 135 T N -2.857 111.809 114.554 0.186 0.000 3.081 135 T HA 0.192 4.543 4.350 0.001 0.000 0.255 135 T C 0.836 175.600 174.700 0.106 0.000 1.113 135 T CA 0.207 62.408 62.100 0.167 0.000 1.082 135 T CB 0.051 69.021 68.868 0.170 0.000 0.939 135 T HN 0.420 nan 8.240 nan 0.000 0.506 136 K N 0.293 120.749 120.400 0.094 0.000 2.419 136 K HA 0.686 5.007 4.320 0.001 0.000 0.246 136 K C 0.507 177.208 176.600 0.168 0.000 1.037 136 K CA -0.851 55.491 56.287 0.092 0.000 0.982 136 K CB 1.164 33.651 32.500 -0.022 0.000 1.283 136 K HN 0.241 nan 8.250 nan 0.000 0.500 137 G N -0.747 108.167 108.800 0.190 0.000 3.247 137 G HA2 0.168 4.129 3.960 0.001 0.000 0.226 137 G HA3 0.168 4.129 3.960 0.001 0.000 0.226 137 G C 0.492 175.542 174.900 0.251 0.000 1.220 137 G CA -0.420 44.802 45.100 0.203 0.000 0.875 137 G HN 0.466 nan 8.290 nan 0.000 0.606 138 S N 0.630 116.485 115.700 0.258 0.000 2.426 138 S HA -0.275 4.195 4.470 0.001 0.000 0.259 138 S C 1.867 176.624 174.600 0.262 0.000 1.096 138 S CA 2.428 60.819 58.200 0.317 0.000 1.219 138 S CB -0.559 62.765 63.200 0.207 0.000 1.124 138 S HN 0.626 nan 8.310 nan 0.000 0.436 139 D N -0.080 120.434 120.400 0.190 0.000 2.116 139 D HA -0.139 4.501 4.640 0.001 0.000 0.193 139 D C 1.789 178.215 176.300 0.209 0.000 0.998 139 D CA 1.441 55.541 54.000 0.167 0.000 0.836 139 D CB -0.717 40.163 40.800 0.134 0.000 0.951 139 D HN 0.617 nan 8.370 nan 0.000 0.449 140 H N 0.450 119.605 119.070 0.143 0.000 2.353 140 H HA -0.032 4.524 4.556 0.001 0.000 0.300 140 H C 2.320 177.769 175.328 0.202 0.000 1.090 140 H CA 0.844 56.980 56.048 0.148 0.000 1.327 140 H CB -0.147 29.697 29.762 0.136 0.000 1.383 140 H HN 0.105 nan 8.280 nan 0.000 0.508 141 L N 0.267 121.601 121.223 0.185 0.000 2.079 141 L HA -0.182 4.159 4.340 0.001 0.000 0.210 141 L C 2.911 179.939 176.870 0.263 0.000 1.081 141 L CA 1.227 56.196 54.840 0.216 0.000 0.752 141 L CB -0.295 41.877 42.059 0.188 0.000 0.896 141 L HN 0.244 nan 8.230 nan 0.000 0.433 142 R N -0.636 120.009 120.500 0.242 0.000 2.153 142 R HA -0.110 4.230 4.340 0.001 0.000 0.218 142 R C 1.774 178.165 176.300 0.151 0.000 1.072 142 R CA 0.795 57.031 56.100 0.226 0.000 0.990 142 R CB -0.169 30.251 30.300 0.200 0.000 0.889 142 R HN 0.283 nan 8.270 nan 0.000 0.452 143 D N 0.079 120.537 120.400 0.097 0.000 2.117 143 D HA -0.094 4.547 4.640 0.001 0.000 0.198 143 D C 1.801 178.101 176.300 -0.001 0.000 0.982 143 D CA 0.975 55.003 54.000 0.047 0.000 0.828 143 D CB 0.219 41.050 40.800 0.051 0.000 0.967 143 D HN -0.062 nan 8.370 nan 0.000 0.464 144 V N -0.007 119.866 119.914 -0.068 0.000 2.256 144 V HA -0.150 3.971 4.120 0.001 0.000 0.240 144 V C 2.204 178.271 176.094 -0.045 0.000 1.036 144 V CA 1.201 63.426 62.300 -0.124 0.000 1.008 144 V CB -0.750 30.910 31.823 -0.273 0.000 0.648 144 V HN 0.064 nan 8.190 nan 0.000 0.453 145 F N 1.381 121.343 119.950 0.019 0.000 2.146 145 F HA 0.006 4.533 4.527 0.001 0.000 0.298 145 F C 2.338 178.178 175.800 0.067 0.000 1.096 145 F CA 1.730 59.765 58.000 0.058 0.000 1.275 145 F CB -1.049 37.971 39.000 0.033 0.000 1.008 145 F HN 0.206 nan 8.300 nan 0.000 0.480 146 G N -0.705 108.249 108.800 0.257 0.000 2.439 146 G HA2 -0.143 3.818 3.960 0.001 0.000 0.212 146 G HA3 -0.143 3.818 3.960 0.001 0.000 0.212 146 G C 1.595 176.562 174.900 0.112 0.000 1.199 146 G CA 0.449 45.653 45.100 0.173 0.000 0.807 146 G HN 0.210 nan 8.290 nan 0.000 0.537 147 K N 0.409 120.859 120.400 0.084 0.000 1.985 147 K HA 0.052 4.373 4.320 0.001 0.000 0.210 147 K C 2.765 179.376 176.600 0.017 0.000 1.047 147 K CA 1.400 57.714 56.287 0.045 0.000 0.932 147 K CB -0.333 32.187 32.500 0.033 0.000 0.716 147 K HN 0.189 nan 8.250 nan 0.000 0.439 148 A N 1.019 123.839 122.820 -0.000 0.000 1.832 148 A HA -0.116 4.204 4.320 0.001 0.000 0.214 148 A C 2.192 179.760 177.584 -0.028 0.000 1.204 148 A CA 1.708 53.715 52.037 -0.049 0.000 0.606 148 A CB -0.506 18.452 19.000 -0.070 0.000 0.849 148 A HN 0.350 nan 8.150 nan 0.000 0.445 149 M N -2.029 117.603 119.600 0.054 0.000 2.193 149 M HA 0.125 4.606 4.480 0.001 0.000 0.265 149 M C 1.491 177.928 176.300 0.227 0.000 1.071 149 M CA 1.294 56.706 55.300 0.186 0.000 1.140 149 M CB 0.015 32.710 32.600 0.158 0.000 1.369 149 M HN 0.717 nan 8.290 nan 0.000 0.423 150 G N 1.047 109.946 108.800 0.166 0.000 2.134 150 G HA2 -0.167 3.794 3.960 0.001 0.000 0.209 150 G HA3 -0.167 3.794 3.960 0.001 0.000 0.209 150 G C -0.096 174.894 174.900 0.151 0.000 0.993 150 G CA -0.468 44.723 45.100 0.151 0.000 0.669 150 G HN 0.312 nan 8.290 nan 0.000 0.519 151 L N 1.211 122.543 121.223 0.182 0.000 2.416 151 L HA 0.680 5.020 4.340 0.001 0.000 0.262 151 L C 1.487 178.446 176.870 0.149 0.000 1.093 151 L CA -0.260 54.682 54.840 0.170 0.000 0.801 151 L CB 1.322 43.519 42.059 0.230 0.000 1.191 151 L HN 0.413 nan 8.230 nan 0.000 0.459 152 S N -1.279 114.490 115.700 0.114 0.000 2.686 152 S HA 0.148 4.619 4.470 0.001 0.000 0.270 152 S C 0.440 175.111 174.600 0.117 0.000 1.194 152 S CA -0.673 57.591 58.200 0.108 0.000 0.990 152 S CB 1.151 64.405 63.200 0.089 0.000 1.029 152 S HN 0.580 nan 8.310 nan 0.000 0.560 153 D N 0.064 120.556 120.400 0.154 0.000 2.178 153 D HA -0.084 4.557 4.640 0.001 0.000 0.202 153 D C 1.899 178.318 176.300 0.199 0.000 0.974 153 D CA 1.115 55.274 54.000 0.265 0.000 0.841 153 D CB -0.316 40.666 40.800 0.302 0.000 0.953 153 D HN 0.746 nan 8.370 nan 0.000 0.478 154 Q N 0.572 120.460 119.800 0.147 0.000 2.046 154 Q HA -0.156 4.185 4.340 0.001 0.000 0.200 154 Q C 1.197 177.266 176.000 0.115 0.000 0.975 154 Q CA 1.298 57.194 55.803 0.155 0.000 0.836 154 Q CB 0.183 29.007 28.738 0.144 0.000 0.896 154 Q HN 0.081 nan 8.270 nan 0.000 0.428 155 D N 0.673 121.105 120.400 0.053 0.000 2.123 155 D HA -0.179 4.462 4.640 0.001 0.000 0.196 155 D C 1.940 178.144 176.300 -0.160 0.000 0.992 155 D CA 1.244 55.234 54.000 -0.016 0.000 0.833 155 D CB -0.261 40.547 40.800 0.014 0.000 0.954 155 D HN 0.393 nan 8.370 nan 0.000 0.455 156 I N 0.534 120.937 120.570 -0.278 0.000 2.163 156 I HA -0.244 3.926 4.170 0.001 0.000 0.243 156 I C 2.390 178.208 176.117 -0.499 0.000 1.085 156 I CA 0.789 61.685 61.300 -0.673 0.000 1.347 156 I CB -0.266 37.301 38.000 -0.722 0.000 1.044 156 I HN -0.083 nan 8.210 nan 0.000 0.408 157 V N 0.905 120.685 119.914 -0.223 0.000 2.379 157 V HA -0.189 3.931 4.120 0.001 0.000 0.245 157 V C 2.715 178.962 176.094 0.255 0.000 1.044 157 V CA 1.716 64.038 62.300 0.037 0.000 1.036 157 V CB -1.043 30.906 31.823 0.211 0.000 0.664 157 V HN 0.457 nan 8.190 nan 0.000 0.453 158 A N 0.158 123.104 122.820 0.210 0.000 1.858 158 A HA -0.157 4.164 4.320 0.001 0.000 0.216 158 A C 2.239 180.008 177.584 0.309 0.000 1.190 158 A CA 1.828 54.017 52.037 0.253 0.000 0.617 158 A CB -0.633 18.429 19.000 0.104 0.000 0.827 158 A HN 0.476 nan 8.150 nan 0.000 0.443 159 L N -0.292 120.927 121.223 -0.007 0.000 2.079 159 L HA -0.174 4.167 4.340 0.001 0.000 0.210 159 L C 2.755 179.426 176.870 -0.333 0.000 1.081 159 L CA 1.427 56.176 54.840 -0.151 0.000 0.752 159 L CB -0.393 41.476 42.059 -0.318 0.000 0.896 159 L HN 0.328 nan 8.230 nan 0.000 0.433 160 S N -0.022 115.419 115.700 -0.431 0.000 2.419 160 S HA -0.118 4.353 4.470 0.001 0.000 0.233 160 S C 1.951 175.866 174.600 -1.141 0.000 1.016 160 S CA 1.028 58.791 58.200 -0.730 0.000 0.974 160 S CB -0.423 62.524 63.200 -0.422 0.000 0.786 160 S HN 0.633 nan 8.310 nan 0.000 0.492 161 G N 1.071 109.483 108.800 -0.646 0.000 2.535 161 G HA2 -0.037 3.924 3.960 0.001 0.000 0.218 161 G HA3 -0.037 3.924 3.960 0.001 0.000 0.218 161 G C 1.286 175.774 174.900 -0.686 0.000 1.122 161 G CA 0.699 45.327 45.100 -0.787 0.000 0.769 161 G HN 0.558 nan 8.290 nan 0.000 0.549 162 G N -0.290 108.191 108.800 -0.531 0.000 2.498 162 G HA2 -0.157 3.804 3.960 0.001 0.000 0.219 162 G HA3 -0.157 3.804 3.960 0.001 0.000 0.219 162 G C 1.262 175.824 174.900 -0.565 0.000 1.119 162 G CA 0.588 45.454 45.100 -0.390 0.000 0.766 162 G HN 0.674 nan 8.290 nan 0.000 0.552 163 H N -0.779 117.707 119.070 -0.974 0.000 2.563 163 H HA 0.031 4.588 4.556 0.001 0.000 0.272 163 H C 2.522 177.418 175.328 -0.720 0.000 1.005 163 H CA 0.555 55.877 56.048 -1.210 0.000 1.171 163 H CB 0.338 28.879 29.762 -2.035 0.000 1.351 163 H HN 0.307 nan 8.280 nan 0.000 0.602 164 T N 0.790 115.038 114.554 -0.510 0.000 2.977 164 T HA -0.050 4.301 4.350 0.001 0.000 0.271 164 T C 0.769 175.382 174.700 -0.145 0.000 1.105 164 T CA 0.472 62.390 62.100 -0.303 0.000 1.116 164 T CB -0.283 68.293 68.868 -0.486 0.000 0.878 164 T HN 0.398 nan 8.240 nan 0.000 0.509 165 I N -2.205 118.290 120.570 -0.126 0.000 2.569 165 I HA 0.772 4.942 4.170 0.001 0.000 0.296 165 I C 0.241 176.419 176.117 0.101 0.000 1.028 165 I CA -0.613 60.705 61.300 0.029 0.000 1.082 165 I CB 1.889 39.939 38.000 0.083 0.000 1.264 165 I HN 0.235 nan 8.210 nan 0.000 0.429 166 G N 3.143 112.048 108.800 0.174 0.000 2.655 166 G HA2 0.440 4.401 3.960 0.001 0.000 0.680 166 G HA3 0.440 4.401 3.960 0.001 0.000 0.680 166 G C -1.040 174.097 174.900 0.394 0.000 1.302 166 G CA -0.244 45.012 45.100 0.261 0.000 0.872 166 G HN 1.819 nan 8.290 nan 0.000 0.540 167 A N -1.065 121.979 122.820 0.374 0.000 2.609 167 A HA 1.101 5.421 4.320 0.001 0.000 0.291 167 A C 0.156 177.729 177.584 -0.018 0.000 1.096 167 A CA 0.473 52.566 52.037 0.093 0.000 0.684 167 A CB 0.988 19.890 19.000 -0.163 0.000 1.282 167 A HN 2.691 nan 8.150 nan 0.000 0.412 168 A N 0.061 122.681 122.820 -0.333 0.000 2.293 168 A HA 0.721 5.042 4.320 0.001 0.000 0.302 168 A C -0.736 176.642 177.584 -0.343 0.000 1.119 168 A CA -0.238 51.718 52.037 -0.136 0.000 0.823 168 A CB 0.117 19.022 19.000 -0.158 0.000 1.097 168 A HN 0.922 nan 8.150 nan 0.000 0.491 169 H N 0.923 120.026 119.070 0.056 0.000 2.658 169 H HA 0.309 4.865 4.556 0.001 0.000 0.337 169 H C 0.784 176.132 175.328 0.034 0.000 1.009 169 H CA -0.793 55.276 56.048 0.035 0.000 1.231 169 H CB 1.688 31.475 29.762 0.042 0.000 1.508 169 H HN 0.649 nan 8.280 nan 0.000 0.517 170 K N 2.201 122.647 120.400 0.077 0.000 2.144 170 K HA -0.173 4.148 4.320 0.001 0.000 0.209 170 K C 1.213 177.835 176.600 0.038 0.000 1.047 170 K CA 1.592 57.895 56.287 0.027 0.000 0.927 170 K CB 0.205 32.703 32.500 -0.003 0.000 0.716 170 K HN 0.830 nan 8.250 nan 0.000 0.454 171 E N -0.130 120.111 120.200 0.069 0.000 2.463 171 E HA -0.077 4.274 4.350 0.001 0.000 0.191 171 E C 0.970 177.607 176.600 0.062 0.000 1.083 171 E CA 0.342 56.773 56.400 0.051 0.000 0.872 171 E CB 0.115 29.841 29.700 0.044 0.000 0.966 171 E HN 0.275 nan 8.360 nan 0.000 0.491 172 R N -0.095 120.463 120.500 0.095 0.000 2.444 172 R HA 0.117 4.458 4.340 0.001 0.000 0.201 172 R C 1.565 177.940 176.300 0.126 0.000 0.861 172 R CA 0.996 57.159 56.100 0.105 0.000 1.034 172 R CB 0.559 30.934 30.300 0.126 0.000 1.347 172 R HN 0.266 nan 8.270 nan 0.000 0.659 173 S N -2.109 113.674 115.700 0.138 0.000 2.733 173 S HA 0.286 4.757 4.470 0.001 0.000 0.270 173 S C 1.145 175.728 174.600 -0.029 0.000 1.062 173 S CA 0.354 58.651 58.200 0.162 0.000 1.256 173 S CB 1.665 65.080 63.200 0.359 0.000 1.187 173 S HN 0.395 nan 8.310 nan 0.000 0.666 174 G N 0.967 109.707 108.800 -0.101 0.000 2.279 174 G HA2 -0.183 3.777 3.960 0.001 0.000 0.223 174 G HA3 -0.183 3.777 3.960 0.001 0.000 0.223 174 G C -0.117 174.560 174.900 -0.373 0.000 1.015 174 G CA -0.056 44.858 45.100 -0.310 0.000 0.621 174 G HN 0.480 nan 8.290 nan 0.000 0.506 175 F N 2.210 122.155 119.950 -0.008 0.000 2.370 175 F HA 0.648 5.176 4.527 0.001 0.000 0.319 175 F C 0.795 176.528 175.800 -0.113 0.000 1.129 175 F CA -0.051 57.910 58.000 -0.065 0.000 1.109 175 F CB 1.025 39.980 39.000 -0.075 0.000 1.262 175 F HN 0.395 nan 8.300 nan 0.000 0.534 176 E N 0.036 120.245 120.200 0.016 0.000 2.352 176 E HA 0.658 5.008 4.350 0.001 0.000 0.280 176 E C -0.733 175.734 176.600 -0.222 0.000 0.930 176 E CA -1.256 55.072 56.400 -0.119 0.000 0.765 176 E CB 2.071 31.720 29.700 -0.085 0.000 1.219 176 E HN 0.986 nan 8.360 nan 0.000 0.434 177 G N 2.037 110.654 108.800 -0.304 0.000 2.539 177 G HA2 0.007 3.968 3.960 0.001 0.000 0.686 177 G HA3 0.007 3.968 3.960 0.001 0.000 0.686 177 G C -3.183 171.446 174.900 -0.451 0.000 1.258 177 G CA -0.598 44.314 45.100 -0.314 0.000 0.846 177 G HN 0.525 nan 8.290 nan 0.000 0.647 178 P HA 0.291 nan 4.420 nan 0.000 0.282 178 P C 0.526 177.718 177.300 -0.180 0.000 1.259 178 P CA -0.627 62.373 63.100 -0.166 0.000 0.826 178 P CB 1.038 32.734 31.700 -0.007 0.000 1.064 179 W N 0.237 121.509 121.300 -0.047 0.000 2.576 179 W HA -0.006 4.654 4.660 -0.000 0.000 0.270 179 W C 0.899 177.407 176.519 -0.018 0.000 1.255 179 W CA 0.752 58.085 57.345 -0.019 0.000 1.314 179 W CB -0.122 29.374 29.460 0.061 0.000 1.101 179 W HN 0.331 nan 8.180 nan 0.000 0.595 180 T N -3.330 111.355 114.554 0.219 0.000 2.916 180 T HA 0.276 4.627 4.350 0.001 0.000 0.292 180 T C 0.764 175.503 174.700 0.065 0.000 1.055 180 T CA -0.444 61.722 62.100 0.111 0.000 1.009 180 T CB 1.929 70.854 68.868 0.094 0.000 1.118 180 T HN -0.093 nan 8.240 nan 0.000 0.497 181 S N 0.580 116.303 115.700 0.039 0.000 2.660 181 S HA 0.048 4.519 4.470 0.001 0.000 0.223 181 S C 0.510 175.130 174.600 0.032 0.000 0.963 181 S CA -0.334 57.881 58.200 0.025 0.000 0.932 181 S CB -0.935 62.274 63.200 0.014 0.000 0.775 181 S HN 0.891 nan 8.310 nan 0.000 0.531 182 N N -0.319 118.408 118.700 0.044 0.000 2.711 182 N HA 0.230 4.971 4.740 0.001 0.000 0.263 182 N C -2.614 172.931 175.510 0.059 0.000 1.667 182 N CA -1.758 51.320 53.050 0.047 0.000 0.785 182 N CB 0.593 39.108 38.487 0.046 0.000 1.231 182 N HN 0.060 nan 8.380 nan 0.000 0.503 183 P HA -0.052 nan 4.420 nan 0.000 0.231 183 P C 0.534 177.885 177.300 0.085 0.000 1.158 183 P CA 0.577 63.730 63.100 0.089 0.000 0.763 183 P CB 0.599 32.359 31.700 0.099 0.000 0.805 184 L N -1.189 120.078 121.223 0.073 0.000 2.906 184 L HA 0.265 4.606 4.340 0.001 0.000 0.255 184 L C 0.469 177.390 176.870 0.085 0.000 1.166 184 L CA -0.215 54.669 54.840 0.074 0.000 0.977 184 L CB 0.437 42.530 42.059 0.057 0.000 1.313 184 L HN -0.174 nan 8.230 nan 0.000 0.549 185 I N 0.021 120.645 120.570 0.090 0.000 2.389 185 I HA 0.196 4.366 4.170 0.001 0.000 0.288 185 I C -0.601 175.604 176.117 0.147 0.000 0.999 185 I CA -0.464 60.906 61.300 0.117 0.000 1.129 185 I CB 1.588 39.645 38.000 0.096 0.000 1.288 185 I HN -0.113 nan 8.210 nan 0.000 0.444 186 F N 7.713 127.693 119.950 0.049 0.000 2.413 186 F HA 0.329 4.856 4.527 0.000 0.000 0.359 186 F C 0.091 176.028 175.800 0.229 0.000 1.122 186 F CA 0.083 58.114 58.000 0.052 0.000 1.160 186 F CB 0.137 39.077 39.000 -0.100 0.000 1.146 186 F HN 0.607 nan 8.300 nan 0.000 0.514 187 D N 2.640 123.135 120.400 0.158 0.000 2.921 187 D HA 0.145 4.785 4.640 0.001 0.000 0.329 187 D C -0.462 176.000 176.300 0.271 0.000 1.293 187 D CA -0.673 53.535 54.000 0.347 0.000 0.964 187 D CB 0.151 41.068 40.800 0.194 0.000 1.435 187 D HN 0.267 nan 8.370 nan 0.000 0.548 188 N N -0.735 118.105 118.700 0.233 0.000 2.276 188 N HA 0.039 4.779 4.740 0.001 0.000 0.212 188 N C 0.270 175.829 175.510 0.081 0.000 1.127 188 N CA -0.172 52.959 53.050 0.134 0.000 0.834 188 N CB 0.139 38.722 38.487 0.159 0.000 1.014 188 N HN 0.199 nan 8.380 nan 0.000 0.491 189 S N 0.230 115.953 115.700 0.039 0.000 2.442 189 S HA -0.146 4.325 4.470 0.001 0.000 0.236 189 S C 1.206 175.798 174.600 -0.013 0.000 1.007 189 S CA 0.417 58.629 58.200 0.021 0.000 0.965 189 S CB -0.524 62.691 63.200 0.025 0.000 0.773 189 S HN 0.619 nan 8.310 nan 0.000 0.504 190 Y N 1.511 121.662 120.300 -0.250 0.000 2.145 190 Y HA -0.179 4.372 4.550 0.001 0.000 0.286 190 Y C 1.573 177.249 175.900 -0.373 0.000 1.145 190 Y CA 1.427 59.300 58.100 -0.378 0.000 1.148 190 Y CB -0.553 37.486 38.460 -0.700 0.000 0.981 190 Y HN 0.223 nan 8.280 nan 0.000 0.507 191 F N 0.368 120.182 119.950 -0.225 0.000 2.146 191 F HA -0.155 4.373 4.527 0.001 0.000 0.298 191 F C 2.799 178.480 175.800 -0.199 0.000 1.096 191 F CA 1.902 59.740 58.000 -0.270 0.000 1.275 191 F CB -1.360 37.554 39.000 -0.145 0.000 1.008 191 F HN 0.157 nan 8.300 nan 0.000 0.480 192 T N -2.407 112.172 114.554 0.041 0.000 2.867 192 T HA -0.141 4.209 4.350 0.001 0.000 0.268 192 T C 1.719 176.393 174.700 -0.044 0.000 1.057 192 T CA 1.265 63.368 62.100 0.005 0.000 1.136 192 T CB -0.305 68.572 68.868 0.015 0.000 0.874 192 T HN 0.098 nan 8.240 nan 0.000 0.466 193 E N 1.074 121.223 120.200 -0.084 0.000 2.077 193 E HA 0.009 4.360 4.350 0.001 0.000 0.193 193 E C 2.127 178.656 176.600 -0.118 0.000 0.989 193 E CA 0.585 56.932 56.400 -0.088 0.000 0.800 193 E CB -0.624 29.030 29.700 -0.077 0.000 0.746 193 E HN 0.381 nan 8.360 nan 0.000 0.452 194 L N 0.606 121.706 121.223 -0.206 0.000 2.027 194 L HA -0.096 4.245 4.340 0.001 0.000 0.206 194 L C 2.329 179.146 176.870 -0.088 0.000 1.074 194 L CA 1.293 56.020 54.840 -0.187 0.000 0.745 194 L CB -0.569 41.304 42.059 -0.309 0.000 0.898 194 L HN 0.084 nan 8.230 nan 0.000 0.433 195 L N -1.018 120.167 121.223 -0.062 0.000 2.191 195 L HA -0.164 4.177 4.340 0.001 0.000 0.212 195 L C 1.701 178.555 176.870 -0.026 0.000 1.103 195 L CA 1.549 56.372 54.840 -0.029 0.000 0.769 195 L CB -0.964 41.087 42.059 -0.012 0.000 0.908 195 L HN 0.445 nan 8.230 nan 0.000 0.438 196 T N -2.478 112.057 114.554 -0.032 0.000 3.278 196 T HA 0.464 4.815 4.350 0.001 0.000 0.251 196 T C 0.880 175.565 174.700 -0.025 0.000 1.039 196 T CA 0.121 62.206 62.100 -0.024 0.000 0.935 196 T CB -0.102 68.753 68.868 -0.021 0.000 1.034 196 T HN 0.477 nan 8.240 nan 0.000 0.575 197 G N 1.316 110.098 108.800 -0.029 0.000 2.782 197 G HA2 -0.191 3.770 3.960 0.001 0.000 0.228 197 G HA3 -0.191 3.770 3.960 0.001 0.000 0.228 197 G C -0.656 174.226 174.900 -0.030 0.000 1.372 197 G CA -0.550 44.534 45.100 -0.025 0.000 0.862 197 G HN 0.695 nan 8.290 nan 0.000 0.547 198 E N 0.436 120.620 120.200 -0.026 0.000 2.313 198 E HA 0.523 4.873 4.350 0.001 0.000 0.276 198 E C 0.504 177.087 176.600 -0.029 0.000 1.031 198 E CA -0.418 55.964 56.400 -0.030 0.000 0.857 198 E CB 0.389 30.074 29.700 -0.025 0.000 1.040 198 E HN 0.515 nan 8.360 nan 0.000 0.408 199 K N 3.296 123.675 120.400 -0.035 0.000 2.328 199 K HA 0.293 4.614 4.320 0.001 0.000 0.246 199 K C -1.039 175.538 176.600 -0.038 0.000 0.955 199 K CA -1.082 55.186 56.287 -0.032 0.000 0.817 199 K CB 1.440 33.922 32.500 -0.029 0.000 1.208 199 K HN 0.428 nan 8.250 nan 0.000 0.432 200 D N -0.164 120.217 120.400 -0.032 0.000 2.371 200 D HA 0.290 4.931 4.640 0.001 0.000 0.256 200 D C 0.996 177.271 176.300 -0.041 0.000 1.193 200 D CA 1.906 55.885 54.000 -0.035 0.000 0.881 200 D CB 0.352 41.136 40.800 -0.026 0.000 1.143 200 D HN 0.747 nan 8.370 nan 0.000 0.473 201 G N 3.154 111.921 108.800 -0.054 0.000 2.475 201 G HA2 -0.212 3.749 3.960 0.001 0.000 0.209 201 G HA3 -0.212 3.749 3.960 0.001 0.000 0.209 201 G C 0.203 175.048 174.900 -0.090 0.000 1.127 201 G CA -0.071 44.991 45.100 -0.063 0.000 0.681 201 G HN 0.522 nan 8.290 nan 0.000 0.517 202 L N 1.354 122.525 121.223 -0.087 0.000 2.418 202 L HA 0.709 5.049 4.340 0.001 0.000 0.265 202 L C 0.393 177.154 176.870 -0.182 0.000 1.143 202 L CA -0.863 53.907 54.840 -0.117 0.000 0.809 202 L CB 1.318 43.338 42.059 -0.065 0.000 1.124 202 L HN 0.372 nan 8.230 nan 0.000 0.456 203 L N 2.224 123.251 121.223 -0.326 0.000 2.322 203 L HA 0.400 4.741 4.340 0.001 0.000 0.279 203 L C -0.768 175.852 176.870 -0.417 0.000 1.036 203 L CA 0.178 54.734 54.840 -0.473 0.000 0.807 203 L CB 1.454 43.006 42.059 -0.845 0.000 1.226 203 L HN 0.543 nan 8.230 nan 0.000 0.433 204 Q N 5.071 124.728 119.800 -0.238 0.000 2.295 204 Q HA 0.450 4.791 4.340 0.001 0.000 0.259 204 Q C -1.389 174.571 176.000 -0.067 0.000 0.966 204 Q CA -0.512 55.261 55.803 -0.050 0.000 0.763 204 Q CB 2.116 30.839 28.738 -0.025 0.000 1.283 204 Q HN 0.643 nan 8.270 nan 0.000 0.445 205 L N 2.878 124.097 121.223 -0.006 0.000 2.456 205 L HA 0.277 4.618 4.340 0.001 0.000 0.257 205 L C -1.534 175.324 176.870 -0.020 0.000 1.162 205 L CA -1.778 52.980 54.840 -0.136 0.000 0.808 205 L CB 0.420 42.383 42.059 -0.161 0.000 1.136 205 L HN 0.375 nan 8.230 nan 0.000 0.466 206 P HA -0.146 nan 4.420 nan 0.000 0.216 206 P C 1.542 178.893 177.300 0.084 0.000 1.153 206 P CA 1.294 64.424 63.100 0.050 0.000 0.848 206 P CB 0.167 31.912 31.700 0.075 0.000 0.787 207 S N -1.153 114.604 115.700 0.096 0.000 2.419 207 S HA -0.178 4.293 4.470 0.001 0.000 0.233 207 S C 1.631 176.309 174.600 0.130 0.000 1.016 207 S CA 1.416 59.700 58.200 0.139 0.000 0.974 207 S CB -1.197 62.111 63.200 0.180 0.000 0.786 207 S HN 0.105 nan 8.310 nan 0.000 0.492 208 D N 1.957 122.446 120.400 0.148 0.000 2.103 208 D HA 0.021 4.662 4.640 0.001 0.000 0.199 208 D C 1.957 178.314 176.300 0.094 0.000 0.978 208 D CA 1.065 55.172 54.000 0.177 0.000 0.829 208 D CB -0.248 40.709 40.800 0.262 0.000 0.981 208 D HN 0.464 nan 8.370 nan 0.000 0.464 209 K N 0.967 121.412 120.400 0.075 0.000 2.147 209 K HA -0.044 4.276 4.320 0.001 0.000 0.205 209 K C 2.081 178.730 176.600 0.083 0.000 1.049 209 K CA 0.962 57.283 56.287 0.056 0.000 0.936 209 K CB -0.057 32.471 32.500 0.047 0.000 0.722 209 K HN 0.003 nan 8.250 nan 0.000 0.446 210 A N 1.345 124.230 122.820 0.110 0.000 2.024 210 A HA -0.146 4.175 4.320 0.001 0.000 0.220 210 A C 1.997 179.708 177.584 0.213 0.000 1.164 210 A CA 1.231 53.359 52.037 0.153 0.000 0.643 210 A CB -0.631 18.475 19.000 0.176 0.000 0.806 210 A HN 0.193 nan 8.150 nan 0.000 0.451 211 L N -0.963 120.364 121.223 0.174 0.000 2.191 211 L HA -0.130 4.210 4.340 0.001 0.000 0.212 211 L C 2.246 179.244 176.870 0.212 0.000 1.103 211 L CA 0.707 55.679 54.840 0.220 0.000 0.769 211 L CB -0.464 41.656 42.059 0.101 0.000 0.908 211 L HN 0.369 nan 8.230 nan 0.000 0.438 212 L N -0.536 120.764 121.223 0.129 0.000 2.313 212 L HA -0.067 4.274 4.340 0.001 0.000 0.214 212 L C 2.023 178.940 176.870 0.078 0.000 1.119 212 L CA 1.257 56.149 54.840 0.086 0.000 0.809 212 L CB -0.454 41.634 42.059 0.048 0.000 0.933 212 L HN 0.385 nan 8.230 nan 0.000 0.449 213 T N -4.921 109.689 114.554 0.092 0.000 3.176 213 T HA 0.116 4.466 4.350 0.001 0.000 0.263 213 T C 0.185 174.914 174.700 0.048 0.000 1.021 213 T CA -0.483 61.655 62.100 0.062 0.000 0.905 213 T CB -0.059 68.844 68.868 0.058 0.000 1.057 213 T HN 0.058 nan 8.240 nan 0.000 0.558 214 D N 0.333 120.768 120.400 0.058 0.000 2.256 214 D HA 0.330 4.971 4.640 0.001 0.000 0.246 214 D C 0.566 176.818 176.300 -0.080 0.000 1.042 214 D CA -0.425 53.544 54.000 -0.053 0.000 0.841 214 D CB 2.555 43.249 40.800 -0.176 0.000 1.223 214 D HN 0.050 nan 8.370 nan 0.000 0.470 215 S N 1.744 117.373 115.700 -0.117 0.000 2.383 215 S HA -0.119 4.351 4.470 0.001 0.000 0.229 215 S C 1.905 176.445 174.600 -0.101 0.000 1.030 215 S CA 0.809 58.955 58.200 -0.090 0.000 1.002 215 S CB 0.106 63.255 63.200 -0.086 0.000 0.829 215 S HN 0.476 nan 8.310 nan 0.000 0.467 216 V N 0.742 120.538 119.914 -0.197 0.000 2.446 216 V HA -0.001 4.119 4.120 0.001 0.000 0.244 216 V C 1.920 178.017 176.094 0.006 0.000 1.039 216 V CA 1.171 63.379 62.300 -0.153 0.000 1.045 216 V CB -0.737 30.936 31.823 -0.250 0.000 0.681 216 V HN 0.347 nan 8.190 nan 0.000 0.459 217 F N 0.945 120.897 119.950 0.003 0.000 2.146 217 F HA -0.047 4.481 4.527 0.002 0.000 0.298 217 F C 2.550 178.351 175.800 0.003 0.000 1.096 217 F CA 1.341 59.349 58.000 0.014 0.000 1.275 217 F CB -1.104 37.916 39.000 0.034 0.000 1.008 217 F HN 0.087 nan 8.300 nan 0.000 0.480 218 R N 0.923 121.525 120.500 0.170 0.000 2.096 218 R HA -0.151 4.190 4.340 0.001 0.000 0.240 218 R C -0.855 175.455 176.300 0.018 0.000 1.139 218 R CA 1.796 57.946 56.100 0.082 0.000 0.952 218 R CB -1.904 28.423 30.300 0.045 0.000 0.854 218 R HN 0.128 nan 8.270 nan 0.000 0.436 219 P HA -0.099 nan 4.420 nan 0.000 0.218 219 P C 0.922 178.135 177.300 -0.145 0.000 1.149 219 P CA 0.834 63.896 63.100 -0.064 0.000 0.817 219 P CB 0.020 31.687 31.700 -0.055 0.000 0.785 220 L N -1.120 120.017 121.223 -0.143 0.000 2.093 220 L HA -0.111 4.230 4.340 0.001 0.000 0.208 220 L C 2.348 178.928 176.870 -0.483 0.000 1.085 220 L CA 1.593 56.216 54.840 -0.361 0.000 0.755 220 L CB -1.501 40.473 42.059 -0.142 0.000 0.904 220 L HN -0.141 nan 8.230 nan 0.000 0.435 221 V N -0.646 119.177 119.914 -0.152 0.000 2.343 221 V HA -0.276 3.844 4.120 0.001 0.000 0.247 221 V C 2.347 178.352 176.094 -0.149 0.000 1.051 221 V CA 1.643 63.911 62.300 -0.053 0.000 1.036 221 V CB -0.519 31.386 31.823 0.137 0.000 0.654 221 V HN 0.484 nan 8.190 nan 0.000 0.451 222 E N -0.228 119.890 120.200 -0.135 0.000 2.152 222 E HA -0.197 4.154 4.350 0.001 0.000 0.192 222 E C 2.250 178.746 176.600 -0.173 0.000 0.983 222 E CA 0.846 57.177 56.400 -0.114 0.000 0.818 222 E CB -0.097 29.556 29.700 -0.078 0.000 0.758 222 E HN 0.521 nan 8.360 nan 0.000 0.467 223 K N 0.317 120.540 120.400 -0.295 0.000 2.026 223 K HA -0.170 4.150 4.320 0.001 0.000 0.208 223 K C 1.691 178.120 176.600 -0.284 0.000 1.048 223 K CA 1.320 57.407 56.287 -0.333 0.000 0.929 223 K CB -0.024 32.166 32.500 -0.517 0.000 0.713 223 K HN 0.101 nan 8.250 nan 0.000 0.439 224 Y N -0.028 120.077 120.300 -0.326 0.000 2.395 224 Y HA 0.061 4.612 4.550 0.002 0.000 0.293 224 Y C 2.209 177.916 175.900 -0.321 0.000 1.123 224 Y CA 0.560 58.391 58.100 -0.448 0.000 1.227 224 Y CB -0.649 37.099 38.460 -1.186 0.000 1.012 224 Y HN 0.152 nan 8.280 nan 0.000 0.552 225 A N -0.302 122.447 122.820 -0.118 0.000 2.066 225 A HA 0.123 4.443 4.320 0.001 0.000 0.218 225 A C 2.321 179.902 177.584 -0.006 0.000 1.157 225 A CA 1.332 53.370 52.037 0.000 0.000 0.670 225 A CB -0.757 18.256 19.000 0.023 0.000 0.804 225 A HN 0.330 nan 8.150 nan 0.000 0.453 226 A N -1.568 121.234 122.820 -0.030 0.000 2.095 226 A HA 0.232 4.553 4.320 0.001 0.000 0.212 226 A C 0.537 178.119 177.584 -0.004 0.000 1.162 226 A CA 0.946 52.971 52.037 -0.021 0.000 0.753 226 A CB 0.197 19.174 19.000 -0.038 0.000 0.840 226 A HN 0.321 nan 8.150 nan 0.000 0.468 227 D N -1.263 119.148 120.400 0.017 0.000 2.616 227 D HA 0.179 4.819 4.640 0.001 0.000 0.238 227 D C 0.318 176.661 176.300 0.073 0.000 1.354 227 D CA -0.355 53.665 54.000 0.032 0.000 0.970 227 D CB 1.239 42.059 40.800 0.034 0.000 1.369 227 D HN 0.240 nan 8.370 nan 0.000 0.585 228 E N 2.089 122.292 120.200 0.004 0.000 2.150 228 E HA -0.167 4.183 4.350 0.001 0.000 0.193 228 E C 0.435 176.925 176.600 -0.182 0.000 0.985 228 E CA 1.030 57.387 56.400 -0.071 0.000 0.814 228 E CB 0.431 29.987 29.700 -0.240 0.000 0.752 228 E HN 0.388 nan 8.360 nan 0.000 0.466 229 D N -0.141 120.190 120.400 -0.115 0.000 2.144 229 D HA -0.134 4.507 4.640 0.001 0.000 0.199 229 D C 1.973 178.322 176.300 0.080 0.000 0.984 229 D CA 0.787 54.756 54.000 -0.051 0.000 0.834 229 D CB -0.123 40.668 40.800 -0.015 0.000 0.955 229 D HN 0.096 nan 8.370 nan 0.000 0.465 230 V N 1.000 120.992 119.914 0.130 0.000 2.358 230 V HA -0.214 3.907 4.120 0.001 0.000 0.246 230 V C 2.136 178.425 176.094 0.325 0.000 1.047 230 V CA 1.131 63.560 62.300 0.216 0.000 1.035 230 V CB -0.551 31.400 31.823 0.213 0.000 0.658 230 V HN 0.083 nan 8.190 nan 0.000 0.452 231 F N 0.784 120.841 119.950 0.178 0.000 2.095 231 F HA -0.202 4.325 4.527 0.001 0.000 0.298 231 F C 2.121 178.058 175.800 0.228 0.000 1.104 231 F CA 1.494 59.490 58.000 -0.008 0.000 1.232 231 F CB -0.750 38.263 39.000 0.021 0.000 0.987 231 F HN 0.146 nan 8.300 nan 0.000 0.475 232 F N 0.779 120.583 119.950 -0.244 0.000 2.126 232 F HA -0.098 4.430 4.527 0.001 0.000 0.299 232 F C 2.679 178.390 175.800 -0.148 0.000 1.096 232 F CA 0.938 58.765 58.000 -0.287 0.000 1.255 232 F CB -1.755 37.173 39.000 -0.120 0.000 0.997 232 F HN 0.112 nan 8.300 nan 0.000 0.479 233 A N -0.159 122.747 122.820 0.142 0.000 1.898 233 A HA -0.165 4.156 4.320 0.001 0.000 0.216 233 A C 2.035 179.653 177.584 0.058 0.000 1.181 233 A CA 1.941 54.031 52.037 0.088 0.000 0.620 233 A CB -0.781 18.279 19.000 0.101 0.000 0.819 233 A HN 0.249 nan 8.150 nan 0.000 0.442 234 D N -1.853 118.594 120.400 0.078 0.000 2.123 234 D HA -0.109 4.532 4.640 0.001 0.000 0.200 234 D C 1.692 177.990 176.300 -0.004 0.000 0.976 234 D CA 1.385 55.429 54.000 0.074 0.000 0.831 234 D CB -0.455 40.455 40.800 0.183 0.000 0.974 234 D HN 0.585 nan 8.370 nan 0.000 0.469 235 Y N 1.731 121.910 120.300 -0.202 0.000 2.097 235 Y HA -0.225 4.326 4.550 0.002 0.000 0.282 235 Y C 2.283 178.112 175.900 -0.120 0.000 1.152 235 Y CA 2.084 60.061 58.100 -0.205 0.000 1.136 235 Y CB -0.469 37.706 38.460 -0.475 0.000 0.975 235 Y HN -0.048 nan 8.280 nan 0.000 0.498 236 A N 0.151 122.930 122.820 -0.069 0.000 1.948 236 A HA -0.310 4.011 4.320 0.001 0.000 0.220 236 A C 2.250 179.765 177.584 -0.115 0.000 1.177 236 A CA 2.172 54.138 52.037 -0.120 0.000 0.636 236 A CB -0.974 17.974 19.000 -0.086 0.000 0.815 236 A HN 0.719 nan 8.150 nan 0.000 0.449 237 E N -0.450 119.706 120.200 -0.073 0.000 2.072 237 E HA -0.050 4.301 4.350 0.001 0.000 0.190 237 E C 2.173 178.745 176.600 -0.048 0.000 0.982 237 E CA 0.864 57.246 56.400 -0.030 0.000 0.803 237 E CB -0.233 29.470 29.700 0.005 0.000 0.755 237 E HN 0.543 nan 8.360 nan 0.000 0.453 238 A N 1.095 123.849 122.820 -0.110 0.000 1.898 238 A HA -0.212 4.109 4.320 0.001 0.000 0.216 238 A C 2.166 179.660 177.584 -0.151 0.000 1.181 238 A CA 1.597 53.561 52.037 -0.122 0.000 0.620 238 A CB -0.870 18.029 19.000 -0.168 0.000 0.819 238 A HN 0.426 nan 8.150 nan 0.000 0.442 239 H N -0.306 118.512 119.070 -0.420 0.000 2.353 239 H HA -0.113 4.444 4.556 0.001 0.000 0.300 239 H C 1.973 177.220 175.328 -0.135 0.000 1.090 239 H CA 1.910 57.737 56.048 -0.367 0.000 1.327 239 H CB -0.329 29.081 29.762 -0.586 0.000 1.383 239 H HN 0.342 nan 8.280 nan 0.000 0.508 240 L N 1.492 122.778 121.223 0.106 0.000 2.046 240 L HA -0.133 4.208 4.340 0.001 0.000 0.208 240 L C 2.259 179.196 176.870 0.111 0.000 1.077 240 L CA 1.778 56.695 54.840 0.128 0.000 0.747 240 L CB -0.517 41.596 42.059 0.090 0.000 0.896 240 L HN 0.073 nan 8.230 nan 0.000 0.432 241 K N -0.862 119.574 120.400 0.060 0.000 2.057 241 K HA -0.168 4.153 4.320 0.001 0.000 0.206 241 K C 2.037 178.667 176.600 0.049 0.000 1.050 241 K CA 1.550 57.868 56.287 0.052 0.000 0.935 241 K CB -0.491 32.034 32.500 0.042 0.000 0.715 241 K HN 0.277 nan 8.250 nan 0.000 0.439 242 L N 1.532 122.774 121.223 0.032 0.000 2.012 242 L HA -0.206 4.135 4.340 0.001 0.000 0.210 242 L C 2.233 179.117 176.870 0.024 0.000 1.073 242 L CA 2.128 56.988 54.840 0.032 0.000 0.748 242 L CB -0.698 41.347 42.059 -0.023 0.000 0.891 242 L HN 0.205 nan 8.230 nan 0.000 0.431 243 S N -1.478 114.251 115.700 0.048 0.000 2.442 243 S HA -0.143 4.328 4.470 0.001 0.000 0.236 243 S C 1.456 176.090 174.600 0.056 0.000 1.007 243 S CA 1.266 59.511 58.200 0.075 0.000 0.965 243 S CB -0.607 62.716 63.200 0.206 0.000 0.773 243 S HN 0.713 nan 8.310 nan 0.000 0.504 244 E N 0.402 120.661 120.200 0.099 0.000 2.501 244 E HA 0.263 4.613 4.350 0.001 0.000 0.200 244 E C -0.921 175.701 176.600 0.036 0.000 1.016 244 E CA -0.487 56.031 56.400 0.197 0.000 0.921 244 E CB 0.176 30.033 29.700 0.262 0.000 1.034 244 E HN 0.266 nan 8.360 nan 0.000 0.468 245 L N 1.376 122.528 121.223 -0.118 0.000 2.660 245 L HA -0.008 4.332 4.340 0.001 0.000 0.272 245 L C 1.463 177.916 176.870 -0.694 0.000 1.194 245 L CA 1.562 56.183 54.840 -0.365 0.000 0.945 245 L CB -0.406 41.463 42.059 -0.317 0.000 1.212 245 L HN 0.407 nan 8.230 nan 0.000 0.490 246 G N 3.356 111.751 108.800 -0.675 0.000 2.162 246 G HA2 -0.318 3.643 3.960 0.001 0.000 0.260 246 G HA3 -0.318 3.643 3.960 0.001 0.000 0.260 246 G C 0.010 175.031 174.900 0.201 0.000 0.976 246 G CA 0.274 45.136 45.100 -0.396 0.000 0.655 246 G HN 0.562 nan 8.290 nan 0.000 0.533 247 F N 0.627 120.601 119.950 0.040 0.000 2.469 247 F HA 0.671 5.200 4.527 0.002 0.000 0.332 247 F C 0.636 176.462 175.800 0.043 0.000 1.103 247 F CA -1.059 57.028 58.000 0.145 0.000 0.979 247 F CB 1.603 40.668 39.000 0.109 0.000 1.137 247 F HN 1.508 nan 8.300 nan 0.000 0.463 248 A N 3.944 126.485 122.820 -0.464 0.000 2.791 248 A HA -0.181 4.140 4.320 0.001 0.000 0.292 248 A C 0.858 178.213 177.584 -0.382 0.000 1.487 248 A CA 1.887 53.562 52.037 -0.603 0.000 0.760 248 A CB -2.306 16.035 19.000 -1.098 0.000 1.031 248 A HN 1.298 nan 8.150 nan 0.000 0.503 249 E N -3.591 116.496 120.200 -0.189 0.000 3.770 249 E HA -0.116 4.234 4.350 0.001 0.000 0.180 249 E C 0.791 177.349 176.600 -0.071 0.000 1.064 249 E CA 1.434 57.762 56.400 -0.120 0.000 2.480 249 E CB -1.613 27.992 29.700 -0.159 0.000 1.675 249 E HN 2.314 nan 8.360 nan 0.000 0.495 250 A N 0.000 122.756 122.820 -0.107 0.000 2.254 250 A HA 0.000 4.321 4.320 0.001 0.000 0.244 250 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 250 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 250 A HN 0.000 nan 8.150 nan 0.000 0.486