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 2xg2_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDVALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.330 177.300 0.051 0.000 1.155 2 P CA 0.000 63.124 63.100 0.040 0.000 0.800 2 P CB 0.000 31.722 31.700 0.037 0.000 0.726 3 L N -0.132 121.124 121.223 0.055 0.000 2.828 3 L HA 0.753 5.093 4.340 -0.000 0.000 0.233 3 L C -0.506 176.408 176.870 0.073 0.000 1.250 3 L CA -0.590 54.293 54.840 0.071 0.000 1.125 3 L CB -0.205 41.898 42.059 0.074 0.000 1.432 3 L HN 0.118 nan 8.230 nan 0.000 0.444 4 D N -0.619 119.819 120.400 0.063 0.000 2.751 4 D HA 0.452 5.092 4.640 -0.000 0.000 0.236 4 D C -1.324 174.991 176.300 0.024 0.000 1.196 4 D CA -0.345 53.678 54.000 0.038 0.000 0.741 4 D CB 1.588 42.404 40.800 0.028 0.000 1.474 4 D HN 0.003 nan 8.370 nan 0.000 0.452 5 V N 0.333 120.240 119.914 -0.011 0.000 3.156 5 V HA 0.696 4.816 4.120 -0.000 0.000 0.310 5 V C 1.678 177.738 176.094 -0.057 0.000 1.234 5 V CA -0.182 62.115 62.300 -0.006 0.000 1.065 5 V CB 1.013 32.866 31.823 0.049 0.000 1.088 5 V HN 0.917 nan 8.190 nan 0.000 0.451 6 A N 0.077 122.876 122.820 -0.034 0.000 1.859 6 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 6 A C 1.823 179.345 177.584 -0.103 0.000 1.209 6 A CA 2.334 54.342 52.037 -0.049 0.000 0.639 6 A CB -0.866 18.121 19.000 -0.022 0.000 0.835 6 A HN 0.751 nan 8.150 nan 0.000 0.450 7 L N -0.585 120.576 121.223 -0.103 0.000 2.261 7 L HA -0.207 4.133 4.340 -0.000 0.000 0.216 7 L C 2.627 179.154 176.870 -0.572 0.000 1.114 7 L CA 1.648 56.371 54.840 -0.195 0.000 0.777 7 L CB -0.497 41.568 42.059 0.010 0.000 0.910 7 L HN 0.533 nan 8.230 nan 0.000 0.440 8 K N 0.820 120.842 120.400 -0.629 0.000 1.985 8 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 8 K C 2.275 178.585 176.600 -0.484 0.000 1.047 8 K CA 1.465 57.263 56.287 -0.814 0.000 0.932 8 K CB -0.006 32.226 32.500 -0.446 0.000 0.716 8 K HN 0.246 nan 8.250 nan 0.000 0.439 9 R N 0.790 121.147 120.500 -0.238 0.000 2.073 9 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 9 R C 2.510 178.742 176.300 -0.114 0.000 1.134 9 R CA 1.602 57.639 56.100 -0.106 0.000 0.952 9 R CB -0.412 29.858 30.300 -0.050 0.000 0.850 9 R HN 0.264 nan 8.270 nan 0.000 0.433 10 K N 0.112 120.435 120.400 -0.128 0.000 2.207 10 K HA -0.285 4.034 4.320 -0.000 0.000 0.208 10 K C 1.846 178.408 176.600 -0.063 0.000 1.046 10 K CA 1.758 57.996 56.287 -0.080 0.000 0.929 10 K CB -0.190 32.271 32.500 -0.065 0.000 0.720 10 K HN 0.194 nan 8.250 nan 0.000 0.463 11 Y N -0.231 119.884 120.300 -0.308 0.000 2.201 11 Y HA -0.120 4.430 4.550 -0.000 0.000 0.292 11 Y C 1.604 177.413 175.900 -0.153 0.000 1.119 11 Y CA 1.459 59.377 58.100 -0.304 0.000 1.127 11 Y CB -0.330 37.782 38.460 -0.581 0.000 1.019 11 Y HN 0.071 nan 8.280 nan 0.000 0.514 12 Y N 0.723 120.997 120.300 -0.043 0.000 2.439 12 Y HA -0.087 4.463 4.550 -0.000 0.000 0.292 12 Y C 0.747 176.586 175.900 -0.101 0.000 1.130 12 Y CA 0.659 58.705 58.100 -0.089 0.000 1.254 12 Y CB 0.026 38.492 38.460 0.010 0.000 1.000 12 Y HN 0.254 nan 8.280 nan 0.000 0.554 13 E N 0.168 120.399 120.200 0.052 0.000 3.588 13 E HA 0.282 4.632 4.350 -0.000 0.000 0.213 13 E C -0.141 176.444 176.600 -0.024 0.000 1.168 13 E CA -0.046 56.360 56.400 0.011 0.000 1.254 13 E CB 0.759 30.470 29.700 0.019 0.000 1.302 13 E HN 0.456 nan 8.360 nan 0.000 0.429 14 E N -0.121 120.049 120.200 -0.050 0.000 1.943 14 E HA -0.139 4.211 4.350 -0.000 0.000 0.266 14 E C 0.805 177.362 176.600 -0.070 0.000 1.062 14 E CA 0.808 57.178 56.400 -0.050 0.000 1.899 14 E CB -0.458 29.220 29.700 -0.036 0.000 3.398 14 E HN 0.136 nan 8.360 nan 0.000 1.027 15 V N 1.941 121.791 119.914 -0.107 0.000 2.379 15 V HA 0.036 4.156 4.120 -0.000 0.000 0.243 15 V C 2.468 178.424 176.094 -0.230 0.000 1.035 15 V CA 1.955 64.184 62.300 -0.118 0.000 1.035 15 V CB -0.765 31.037 31.823 -0.035 0.000 0.673 15 V HN 0.264 nan 8.190 nan 0.000 0.457 16 R N 2.418 122.626 120.500 -0.486 0.000 2.097 16 R HA -0.125 4.215 4.340 -0.000 0.000 0.236 16 R C -0.030 176.184 176.300 -0.144 0.000 1.135 16 R CA 2.532 58.366 56.100 -0.445 0.000 0.934 16 R CB -1.647 28.400 30.300 -0.422 0.000 0.846 16 R HN 0.494 nan 8.270 nan 0.000 0.431 17 P HA -0.128 nan 4.420 nan 0.000 0.230 17 P C 0.539 177.806 177.300 -0.054 0.000 1.158 17 P CA 0.949 64.013 63.100 -0.060 0.000 0.769 17 P CB 0.087 31.756 31.700 -0.053 0.000 0.807 18 E N 0.893 121.059 120.200 -0.057 0.000 1.999 18 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 18 E C 1.983 178.564 176.600 -0.032 0.000 0.995 18 E CA 1.013 57.388 56.400 -0.042 0.000 0.825 18 E CB -0.861 28.820 29.700 -0.032 0.000 0.777 18 E HN 0.034 nan 8.360 nan 0.000 0.459 19 L N 1.483 122.713 121.223 0.012 0.000 2.270 19 L HA -0.193 4.147 4.340 -0.000 0.000 0.217 19 L C 2.427 179.242 176.870 -0.091 0.000 1.107 19 L CA 1.131 56.007 54.840 0.060 0.000 0.772 19 L CB -0.680 41.498 42.059 0.197 0.000 0.902 19 L HN 0.270 nan 8.230 nan 0.000 0.439 20 I N -0.917 119.607 120.570 -0.077 0.000 2.530 20 I HA -0.256 3.914 4.170 -0.000 0.000 0.257 20 I C 2.568 178.590 176.117 -0.158 0.000 1.179 20 I CA 1.018 62.245 61.300 -0.122 0.000 1.440 20 I CB -0.490 37.493 38.000 -0.027 0.000 1.087 20 I HN 0.341 nan 8.210 nan 0.000 0.440 21 R N 1.620 122.046 120.500 -0.124 0.000 2.254 21 R HA 0.057 4.397 4.340 -0.000 0.000 0.193 21 R C 2.079 178.284 176.300 -0.157 0.000 0.929 21 R CA 0.595 56.624 56.100 -0.118 0.000 1.038 21 R CB -0.111 30.138 30.300 -0.086 0.000 1.009 21 R HN 0.255 nan 8.270 nan 0.000 0.512 22 R N -0.965 119.431 120.500 -0.174 0.000 2.161 22 R HA 0.062 4.402 4.340 -0.000 0.000 0.213 22 R C 0.513 176.500 176.300 -0.522 0.000 1.055 22 R CA 1.069 56.994 56.100 -0.292 0.000 0.996 22 R CB 0.176 30.345 30.300 -0.219 0.000 0.901 22 R HN 0.157 nan 8.270 nan 0.000 0.456 23 F N -1.106 118.649 119.950 -0.326 0.000 2.817 23 F HA 0.350 4.877 4.527 -0.000 0.000 0.333 23 F C 0.658 176.195 175.800 -0.438 0.000 1.085 23 F CA 0.220 58.005 58.000 -0.357 0.000 1.170 23 F CB 1.418 40.179 39.000 -0.399 0.000 1.066 23 F HN 0.088 nan 8.300 nan 0.000 0.564 24 G N 1.488 110.099 108.800 -0.315 0.000 2.354 24 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.278 24 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.278 24 G C -0.728 174.127 174.900 -0.074 0.000 0.953 24 G CA -0.251 44.737 45.100 -0.186 0.000 1.346 24 G HN 0.185 nan 8.290 nan 0.000 0.467 25 Y N -0.368 119.978 120.300 0.077 0.000 2.335 25 Y HA 0.482 5.032 4.550 -0.000 0.000 0.323 25 Y C 1.298 177.216 175.900 0.031 0.000 1.224 25 Y CA -1.524 56.611 58.100 0.059 0.000 1.241 25 Y CB 1.044 39.542 38.460 0.063 0.000 1.235 25 Y HN 0.330 nan 8.280 nan 0.000 0.492 26 Q N 1.383 121.301 119.800 0.197 0.000 2.222 26 Q HA 0.160 4.500 4.340 -0.000 0.000 0.206 26 Q C -0.557 175.483 176.000 0.066 0.000 0.877 26 Q CA 0.057 55.918 55.803 0.097 0.000 0.958 26 Q CB 0.091 28.874 28.738 0.074 0.000 1.075 26 Q HN 0.810 nan 8.270 nan 0.000 0.483 27 N N -1.568 117.185 118.700 0.088 0.000 2.928 27 N HA 0.044 4.784 4.740 -0.000 0.000 0.247 27 N C 0.147 175.683 175.510 0.043 0.000 1.141 27 N CA -0.220 52.842 53.050 0.019 0.000 0.977 27 N CB 1.343 39.848 38.487 0.030 0.000 1.663 27 N HN -0.262 nan 8.380 nan 0.000 0.509 28 V N 1.473 121.332 119.914 -0.091 0.000 2.667 28 V HA -0.098 4.022 4.120 -0.000 0.000 0.252 28 V C 1.027 177.221 176.094 0.167 0.000 1.065 28 V CA 1.037 63.312 62.300 -0.043 0.000 1.083 28 V CB -0.379 31.281 31.823 -0.271 0.000 0.692 28 V HN 0.669 nan 8.190 nan 0.000 0.468 29 W N 0.628 121.958 121.300 0.049 0.000 3.227 29 W HA 0.074 4.734 4.660 -0.000 0.000 0.353 29 W C 1.558 178.070 176.519 -0.011 0.000 1.155 29 W CA -0.244 57.120 57.345 0.032 0.000 1.783 29 W CB -0.018 29.455 29.460 0.021 0.000 0.899 29 W HN 0.392 nan 8.180 nan 0.000 0.750 30 E N -1.238 119.077 120.200 0.191 0.000 3.155 30 E HA -0.034 4.316 4.350 -0.000 0.000 0.208 30 E C 0.600 177.115 176.600 -0.141 0.000 1.060 30 E CA -0.037 56.322 56.400 -0.068 0.000 1.522 30 E CB 0.309 29.845 29.700 -0.273 0.000 1.433 30 E HN -0.215 nan 8.360 nan 0.000 0.709 31 V N 5.701 125.612 119.914 -0.005 0.000 2.726 31 V HA -0.070 4.050 4.120 -0.000 0.000 0.304 31 V C -2.166 174.053 176.094 0.208 0.000 1.115 31 V CA -0.266 62.160 62.300 0.211 0.000 1.264 31 V CB -0.579 31.465 31.823 0.368 0.000 0.867 31 V HN 0.183 nan 8.190 nan 0.000 0.498 32 P HA 0.060 nan 4.420 nan 0.000 0.257 32 P C -0.438 177.045 177.300 0.304 0.000 1.189 32 P CA 0.358 63.560 63.100 0.170 0.000 0.780 32 P CB 0.046 31.815 31.700 0.114 0.000 0.772 33 R N 3.617 124.265 120.500 0.246 0.000 2.513 33 R HA 0.523 4.862 4.340 -0.000 0.000 0.301 33 R C -0.313 176.010 176.300 0.038 0.000 0.968 33 R CA -1.163 55.060 56.100 0.204 0.000 0.872 33 R CB 1.043 31.546 30.300 0.338 0.000 1.177 33 R HN 0.231 nan 8.270 nan 0.000 0.444 34 L N 3.547 124.732 121.223 -0.064 0.000 2.455 34 L HA 0.044 4.384 4.340 -0.000 0.000 0.272 34 L C 1.240 178.028 176.870 -0.136 0.000 1.174 34 L CA 0.288 55.058 54.840 -0.115 0.000 0.869 34 L CB 0.571 42.504 42.059 -0.210 0.000 1.130 34 L HN 0.919 nan 8.230 nan 0.000 0.474 35 E N 2.245 122.376 120.200 -0.115 0.000 2.391 35 E HA 0.149 4.498 4.350 -0.000 0.000 0.206 35 E C 0.260 176.777 176.600 -0.138 0.000 0.851 35 E CA -0.326 56.011 56.400 -0.105 0.000 1.059 35 E CB 0.925 30.587 29.700 -0.063 0.000 1.065 35 E HN 0.491 nan 8.360 nan 0.000 0.512 36 K N 0.880 121.198 120.400 -0.136 0.000 2.477 36 K HA 0.523 4.843 4.320 -0.000 0.000 0.255 36 K C -1.911 174.605 176.600 -0.139 0.000 0.952 36 K CA -0.831 55.374 56.287 -0.137 0.000 0.826 36 K CB 2.912 35.353 32.500 -0.098 0.000 1.331 36 K HN -0.017 nan 8.250 nan 0.000 0.437 37 V N 2.923 122.746 119.914 -0.152 0.000 2.610 37 V HA 0.254 4.374 4.120 -0.000 0.000 0.288 37 V C -0.867 175.130 176.094 -0.161 0.000 1.055 37 V CA -0.940 61.281 62.300 -0.132 0.000 0.902 37 V CB 1.329 33.064 31.823 -0.146 0.000 1.030 37 V HN 0.578 nan 8.190 nan 0.000 0.448 38 V N 6.307 126.147 119.914 -0.122 0.000 2.994 38 V HA 0.809 4.929 4.120 -0.000 0.000 0.318 38 V C -0.796 175.226 176.094 -0.120 0.000 1.085 38 V CA -0.666 61.553 62.300 -0.135 0.000 0.998 38 V CB 2.197 33.958 31.823 -0.103 0.000 1.063 38 V HN 0.827 nan 8.190 nan 0.000 0.447 39 I N 4.471 124.964 120.570 -0.129 0.000 2.775 39 I HA 0.590 4.760 4.170 -0.000 0.000 0.295 39 I C -2.180 173.885 176.117 -0.087 0.000 1.287 39 I CA -0.478 60.766 61.300 -0.094 0.000 1.029 39 I CB 2.252 40.191 38.000 -0.102 0.000 1.282 39 I HN 0.898 nan 8.210 nan 0.000 0.426 40 N N 5.724 124.383 118.700 -0.068 0.000 2.554 40 N HA 0.237 4.977 4.740 -0.000 0.000 0.271 40 N C -1.859 173.616 175.510 -0.058 0.000 1.081 40 N CA -0.805 52.206 53.050 -0.065 0.000 0.994 40 N CB 1.592 40.042 38.487 -0.062 0.000 1.641 40 N HN 0.718 nan 8.380 nan 0.000 0.511 41 Q N 0.537 120.302 119.800 -0.059 0.000 2.396 41 Q HA 0.343 4.683 4.340 -0.000 0.000 0.221 41 Q C 1.285 177.255 176.000 -0.049 0.000 1.025 41 Q CA -0.171 55.599 55.803 -0.055 0.000 0.946 41 Q CB 0.843 29.547 28.738 -0.057 0.000 1.224 41 Q HN 0.813 nan 8.270 nan 0.000 0.539 42 G N 0.233 109.005 108.800 -0.047 0.000 2.404 42 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.214 42 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.214 42 G C 0.445 175.322 174.900 -0.039 0.000 1.189 42 G CA 0.108 45.181 45.100 -0.045 0.000 0.789 42 G HN 0.491 nan 8.290 nan 0.000 0.533 43 L N 0.455 121.656 121.223 -0.037 0.000 3.839 43 L HA -0.177 4.163 4.340 -0.000 0.000 0.416 43 L C 2.031 178.886 176.870 -0.024 0.000 1.195 43 L CA 0.516 55.338 54.840 -0.030 0.000 0.946 43 L CB -1.720 40.321 42.059 -0.030 0.000 1.891 43 L HN 0.274 nan 8.230 nan 0.000 0.963 44 G N -1.020 107.764 108.800 -0.027 0.000 2.498 44 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.219 44 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.219 44 G C 0.958 175.854 174.900 -0.005 0.000 1.119 44 G CA 0.910 45.998 45.100 -0.020 0.000 0.766 44 G HN 0.651 nan 8.290 nan 0.000 0.552 45 E N -0.898 119.297 120.200 -0.008 0.000 2.875 45 E HA 0.538 4.888 4.350 -0.000 0.000 0.208 45 E C 0.336 176.933 176.600 -0.004 0.000 0.712 45 E CA -0.176 56.224 56.400 0.000 0.000 1.321 45 E CB 0.048 29.748 29.700 -0.000 0.000 1.796 45 E HN 0.870 nan 8.360 nan 0.000 0.410 46 A N 0.278 123.095 122.820 -0.005 0.000 2.620 46 A HA -0.181 4.139 4.320 -0.000 0.000 0.289 46 A C 0.164 177.745 177.584 -0.005 0.000 1.424 46 A CA 1.365 53.397 52.037 -0.008 0.000 0.727 46 A CB -2.116 16.877 19.000 -0.013 0.000 1.116 46 A HN 0.574 nan 8.150 nan 0.000 0.404 47 K N -0.907 119.492 120.400 -0.002 0.000 2.826 47 K HA 0.158 4.478 4.320 -0.000 0.000 0.195 47 K C 0.564 177.163 176.600 -0.002 0.000 1.516 47 K CA 0.350 56.636 56.287 -0.001 0.000 1.213 47 K CB 0.284 32.785 32.500 0.002 0.000 1.762 47 K HN 0.475 nan 8.250 nan 0.000 0.583 48 E N 1.628 121.828 120.200 -0.001 0.000 2.283 48 E HA 0.118 4.468 4.350 -0.000 0.000 0.271 48 E C -1.204 175.394 176.600 -0.003 0.000 1.031 48 E CA 0.125 56.524 56.400 -0.002 0.000 0.868 48 E CB 0.867 30.567 29.700 -0.000 0.000 1.094 48 E HN 0.198 nan 8.360 nan 0.000 0.401 49 D N 2.642 123.039 120.400 -0.004 0.000 2.716 49 D HA -0.183 4.457 4.640 -0.000 0.000 0.239 49 D C -0.760 175.536 176.300 -0.006 0.000 1.125 49 D CA 1.032 55.029 54.000 -0.005 0.000 0.681 49 D CB -1.507 39.290 40.800 -0.005 0.000 1.070 49 D HN 0.854 nan 8.370 nan 0.000 0.432 50 A N -0.006 122.811 122.820 -0.006 0.000 2.475 50 A HA -0.272 4.048 4.320 -0.000 0.000 0.295 50 A C 0.277 177.856 177.584 -0.007 0.000 1.457 50 A CA 0.505 52.538 52.037 -0.006 0.000 0.734 50 A CB -0.448 18.549 19.000 -0.006 0.000 1.118 50 A HN 0.287 nan 8.150 nan 0.000 0.400 51 R N 1.502 121.997 120.500 -0.007 0.000 2.429 51 R HA 0.208 4.548 4.340 -0.000 0.000 0.302 51 R C 1.724 178.018 176.300 -0.010 0.000 1.268 51 R CA 0.107 56.202 56.100 -0.009 0.000 1.090 51 R CB -0.210 30.085 30.300 -0.008 0.000 1.102 51 R HN 0.820 nan 8.270 nan 0.000 0.522 52 I N 0.378 120.941 120.570 -0.011 0.000 2.138 52 I HA -0.144 4.026 4.170 -0.000 0.000 0.225 52 I C 0.935 177.044 176.117 -0.014 0.000 1.057 52 I CA 0.740 62.033 61.300 -0.012 0.000 1.343 52 I CB -0.755 37.238 38.000 -0.012 0.000 1.118 52 I HN 0.337 nan 8.210 nan 0.000 0.395 53 L N 1.356 122.569 121.223 -0.016 0.000 3.598 53 L HA -0.184 4.156 4.340 -0.000 0.000 0.422 53 L C 0.392 177.250 176.870 -0.019 0.000 1.262 53 L CA 0.799 55.627 54.840 -0.019 0.000 0.889 53 L CB -2.366 39.681 42.059 -0.020 0.000 1.857 53 L HN 0.674 nan 8.230 nan 0.000 0.858 54 E N -1.036 119.154 120.200 -0.017 0.000 2.624 54 E HA 0.097 4.447 4.350 -0.000 0.000 0.210 54 E C 1.441 178.032 176.600 -0.015 0.000 0.997 54 E CA -0.001 56.389 56.400 -0.015 0.000 0.999 54 E CB 0.863 30.555 29.700 -0.013 0.000 1.040 54 E HN 0.467 nan 8.360 nan 0.000 0.469 55 K N 0.370 120.760 120.400 -0.016 0.000 2.511 55 K HA 0.245 4.565 4.320 -0.000 0.000 0.206 55 K C 1.473 178.061 176.600 -0.020 0.000 1.333 55 K CA 0.518 56.795 56.287 -0.015 0.000 0.957 55 K CB 0.521 33.012 32.500 -0.014 0.000 1.172 55 K HN 0.055 nan 8.250 nan 0.000 0.547 56 A N 0.274 123.079 122.820 -0.025 0.000 2.275 56 A HA 0.351 4.671 4.320 -0.000 0.000 0.212 56 A C 1.483 179.044 177.584 -0.037 0.000 1.201 56 A CA 0.805 52.823 52.037 -0.032 0.000 0.843 56 A CB 0.015 18.995 19.000 -0.034 0.000 0.873 56 A HN 0.337 nan 8.150 nan 0.000 0.492 57 A N -0.122 122.680 122.820 -0.031 0.000 1.993 57 A HA 0.202 4.522 4.320 -0.000 0.000 0.202 57 A C 1.928 179.497 177.584 -0.026 0.000 1.461 57 A CA 0.905 52.923 52.037 -0.032 0.000 0.824 57 A CB -0.340 18.643 19.000 -0.028 0.000 1.024 57 A HN 0.450 nan 8.150 nan 0.000 0.507 58 Q N 1.659 121.447 119.800 -0.019 0.000 2.364 58 Q HA -0.156 4.184 4.340 -0.000 0.000 0.209 58 Q C 1.323 177.319 176.000 -0.007 0.000 0.977 58 Q CA 2.082 57.878 55.803 -0.011 0.000 0.885 58 Q CB -0.818 27.916 28.738 -0.007 0.000 0.941 58 Q HN 0.844 nan 8.270 nan 0.000 0.464 59 E N 0.785 120.978 120.200 -0.012 0.000 2.072 59 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 59 E C 2.036 178.629 176.600 -0.012 0.000 0.982 59 E CA 0.851 57.246 56.400 -0.009 0.000 0.803 59 E CB -0.608 29.081 29.700 -0.017 0.000 0.755 59 E HN 0.404 nan 8.360 nan 0.000 0.453 60 L N 0.548 121.752 121.223 -0.032 0.000 2.265 60 L HA -0.069 4.271 4.340 -0.000 0.000 0.215 60 L C 2.351 179.219 176.870 -0.003 0.000 1.117 60 L CA 1.238 56.051 54.840 -0.045 0.000 0.782 60 L CB -0.282 41.737 42.059 -0.066 0.000 0.914 60 L HN 0.342 nan 8.230 nan 0.000 0.441 61 A N -0.593 122.228 122.820 0.001 0.000 2.121 61 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 61 A C 1.979 179.589 177.584 0.044 0.000 1.154 61 A CA 0.903 52.949 52.037 0.015 0.000 0.679 61 A CB -0.301 18.702 19.000 0.005 0.000 0.795 61 A HN 0.418 nan 8.150 nan 0.000 0.458 62 L N -0.222 121.031 121.223 0.050 0.000 2.102 62 L HA 0.014 4.353 4.340 -0.000 0.000 0.202 62 L C 2.334 179.278 176.870 0.124 0.000 1.076 62 L CA 1.585 56.468 54.840 0.072 0.000 0.761 62 L CB -1.200 40.892 42.059 0.056 0.000 0.921 62 L HN 0.690 nan 8.230 nan 0.000 0.444 63 I N -3.683 116.977 120.570 0.149 0.000 3.369 63 I HA -0.090 4.080 4.170 -0.000 0.000 0.288 63 I C 1.502 177.886 176.117 0.446 0.000 1.321 63 I CA 1.089 62.559 61.300 0.284 0.000 1.358 63 I CB -0.304 37.850 38.000 0.257 0.000 1.038 63 I HN 0.178 nan 8.210 nan 0.000 0.516 64 T N -1.050 113.680 114.554 0.293 0.000 3.073 64 T HA 0.312 4.662 4.350 -0.000 0.000 0.264 64 T C 1.385 176.173 174.700 0.147 0.000 0.893 64 T CA 0.691 62.953 62.100 0.270 0.000 0.863 64 T CB 0.042 68.964 68.868 0.091 0.000 1.247 64 T HN 0.570 nan 8.240 nan 0.000 0.546 65 G N 1.634 110.500 108.800 0.111 0.000 2.257 65 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.267 65 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.267 65 G C -0.001 174.925 174.900 0.044 0.000 0.984 65 G CA 0.827 45.971 45.100 0.074 0.000 0.626 65 G HN 0.781 nan 8.290 nan 0.000 0.540 66 Q N 0.844 120.663 119.800 0.031 0.000 2.271 66 Q HA 0.492 4.832 4.340 -0.000 0.000 0.258 66 Q C 0.369 176.366 176.000 -0.005 0.000 0.936 66 Q CA -1.014 54.791 55.803 0.004 0.000 0.909 66 Q CB 0.733 29.460 28.738 -0.018 0.000 1.253 66 Q HN 0.350 nan 8.270 nan 0.000 0.440 67 K N 5.171 125.566 120.400 -0.008 0.000 2.368 67 K HA 0.300 4.620 4.320 -0.000 0.000 0.282 67 K C -2.489 174.096 176.600 -0.025 0.000 1.035 67 K CA -1.332 54.948 56.287 -0.013 0.000 0.973 67 K CB 0.560 33.055 32.500 -0.009 0.000 0.957 67 K HN 0.397 nan 8.250 nan 0.000 0.474 68 P HA 0.064 nan 4.420 nan 0.000 0.271 68 P C -0.824 176.454 177.300 -0.037 0.000 1.244 68 P CA -0.428 62.648 63.100 -0.041 0.000 0.793 68 P CB 0.594 32.267 31.700 -0.044 0.000 0.984 69 A N 0.994 123.789 122.820 -0.041 0.000 2.305 69 A HA 0.368 4.688 4.320 -0.000 0.000 0.322 69 A C -0.346 177.217 177.584 -0.035 0.000 1.187 69 A CA -0.782 51.234 52.037 -0.036 0.000 0.825 69 A CB 0.910 19.887 19.000 -0.039 0.000 1.164 69 A HN 0.402 nan 8.150 nan 0.000 0.498 70 V N 3.581 123.477 119.914 -0.029 0.000 2.356 70 V HA 0.347 4.467 4.120 -0.000 0.000 0.258 70 V C 0.489 176.567 176.094 -0.026 0.000 1.065 70 V CA 0.217 62.501 62.300 -0.027 0.000 0.935 70 V CB 0.287 32.097 31.823 -0.022 0.000 1.061 70 V HN 0.928 nan 8.190 nan 0.000 0.484 71 T N 7.704 122.240 114.554 -0.029 0.000 2.817 71 T HA 0.523 4.873 4.350 -0.000 0.000 0.293 71 T C 0.134 174.820 174.700 -0.024 0.000 0.964 71 T CA -0.199 61.885 62.100 -0.028 0.000 1.085 71 T CB 0.292 69.141 68.868 -0.033 0.000 0.921 71 T HN 0.852 nan 8.240 nan 0.000 0.502 72 R N 1.683 122.171 120.500 -0.021 0.000 2.943 72 R HA 0.802 5.142 4.340 -0.000 0.000 0.246 72 R C 0.191 176.481 176.300 -0.016 0.000 1.201 72 R CA -0.978 55.111 56.100 -0.017 0.000 1.056 72 R CB 0.948 31.239 30.300 -0.015 0.000 1.243 72 R HN 0.702 nan 8.270 nan 0.000 0.498 73 A N 0.623 123.436 122.820 -0.012 0.000 2.260 73 A HA 0.211 4.531 4.320 -0.000 0.000 0.278 73 A C 0.269 177.846 177.584 -0.010 0.000 1.269 73 A CA 0.291 52.322 52.037 -0.010 0.000 0.824 73 A CB 0.261 19.258 19.000 -0.006 0.000 1.238 73 A HN 0.910 nan 8.150 nan 0.000 0.507 74 K N -1.969 118.426 120.400 -0.008 0.000 2.824 74 K HA 0.207 4.527 4.320 -0.000 0.000 0.178 74 K C 0.859 177.455 176.600 -0.006 0.000 1.749 74 K CA -0.085 56.197 56.287 -0.008 0.000 1.342 74 K CB 0.087 32.580 32.500 -0.010 0.000 1.902 74 K HN 0.452 nan 8.250 nan 0.000 0.618 75 K N 1.058 121.456 120.400 -0.004 0.000 2.772 75 K HA 0.321 4.641 4.320 -0.000 0.000 0.312 75 K C 0.319 176.919 176.600 0.001 0.000 0.981 75 K CA 0.321 56.607 56.287 -0.002 0.000 1.289 75 K CB 1.123 33.623 32.500 -0.001 0.000 1.516 75 K HN 0.065 nan 8.250 nan 0.000 0.674 76 S N -0.690 115.012 115.700 0.004 0.000 3.889 76 S HA 0.265 4.735 4.470 -0.000 0.000 0.185 76 S C -0.832 173.776 174.600 0.013 0.000 0.937 76 S CA -0.220 57.984 58.200 0.006 0.000 0.985 76 S CB 0.353 63.554 63.200 0.003 0.000 1.299 76 S HN 0.535 nan 8.310 nan 0.000 0.673 77 I N 3.125 123.704 120.570 0.015 0.000 7.874 77 I HA -0.170 4.000 4.170 -0.000 0.000 0.126 77 I C 0.845 176.979 176.117 0.029 0.000 1.833 77 I CA 0.057 61.373 61.300 0.027 0.000 2.070 77 I CB -2.179 35.845 38.000 0.040 0.000 3.702 77 I HN 0.301 nan 8.210 nan 0.000 0.179 78 S N 3.419 119.126 115.700 0.012 0.000 2.371 78 S HA -0.098 4.372 4.470 -0.000 0.000 0.224 78 S C 1.557 176.147 174.600 -0.016 0.000 1.029 78 S CA 1.437 59.635 58.200 -0.004 0.000 0.978 78 S CB -0.004 63.186 63.200 -0.017 0.000 0.833 78 S HN 0.759 nan 8.310 nan 0.000 0.466 79 N N 0.782 119.478 118.700 -0.006 0.000 2.165 79 N HA -0.169 4.571 4.740 -0.000 0.000 0.200 79 N C -0.022 175.439 175.510 -0.080 0.000 0.991 79 N CA 1.518 54.555 53.050 -0.023 0.000 0.904 79 N CB -0.191 38.327 38.487 0.051 0.000 1.068 79 N HN 0.325 nan 8.380 nan 0.000 0.530 80 F N 1.197 121.141 119.950 -0.010 0.000 2.771 80 F HA 0.312 4.839 4.527 -0.000 0.000 0.365 80 F C -0.657 175.136 175.800 -0.011 0.000 1.169 80 F CA -0.659 57.335 58.000 -0.011 0.000 1.093 80 F CB 0.699 39.692 39.000 -0.011 0.000 1.363 80 F HN -0.130 nan 8.300 nan 0.000 0.496 81 K N 1.213 121.701 120.400 0.148 0.000 1.501 81 K HA -0.225 4.095 4.320 -0.000 0.000 0.829 81 K C 0.009 176.641 176.600 0.055 0.000 2.218 81 K CA -0.085 56.263 56.287 0.101 0.000 1.473 81 K CB -0.854 31.727 32.500 0.136 0.000 2.755 81 K HN 0.609 nan 8.250 nan 0.000 0.179 82 L N 0.921 122.165 121.223 0.036 0.000 2.466 82 L HA -0.283 4.057 4.340 -0.000 0.000 0.325 82 L C 1.267 178.146 176.870 0.016 0.000 1.469 82 L CA 2.173 57.024 54.840 0.019 0.000 0.805 82 L CB 0.158 42.226 42.059 0.015 0.000 0.903 82 L HN 0.827 nan 8.230 nan 0.000 0.793 83 R N -2.006 118.499 120.500 0.008 0.000 2.766 83 R HA 0.555 4.895 4.340 -0.000 0.000 0.270 83 R C -1.004 175.297 176.300 0.002 0.000 1.035 83 R CA -1.268 54.835 56.100 0.005 0.000 0.911 83 R CB 0.619 30.920 30.300 0.002 0.000 1.243 83 R HN 0.294 nan 8.270 nan 0.000 0.460 84 K N 0.038 120.438 120.400 -0.000 0.000 2.336 84 K HA 0.307 4.627 4.320 -0.000 0.000 0.262 84 K C 0.923 177.521 176.600 -0.004 0.000 0.989 84 K CA 0.725 57.010 56.287 -0.003 0.000 0.853 84 K CB -0.561 31.937 32.500 -0.004 0.000 0.989 84 K HN 1.076 nan 8.250 nan 0.000 0.535 85 G N -0.628 108.169 108.800 -0.006 0.000 2.460 85 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.207 85 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.207 85 G C -0.702 174.194 174.900 -0.008 0.000 1.170 85 G CA -0.202 44.894 45.100 -0.006 0.000 1.151 85 G HN 1.020 nan 8.290 nan 0.000 0.575 86 M N 0.706 120.302 119.600 -0.008 0.000 3.062 86 M HA 0.440 4.920 4.480 -0.000 0.000 0.270 86 M C -1.926 174.369 176.300 -0.009 0.000 1.270 86 M CA -1.433 53.862 55.300 -0.009 0.000 0.702 86 M CB 1.441 34.036 32.600 -0.009 0.000 1.398 86 M HN 0.438 nan 8.290 nan 0.000 0.490 87 P HA 0.278 nan 4.420 nan 0.000 0.251 87 P C 0.089 177.383 177.300 -0.010 0.000 1.289 87 P CA 0.323 63.418 63.100 -0.008 0.000 0.676 87 P CB 0.601 32.298 31.700 -0.005 0.000 1.294 88 I N -2.154 118.410 120.570 -0.011 0.000 2.982 88 I HA 0.700 4.870 4.170 -0.000 0.000 0.312 88 I C 0.674 176.779 176.117 -0.019 0.000 1.041 88 I CA -0.706 60.585 61.300 -0.015 0.000 1.053 88 I CB 0.260 38.252 38.000 -0.013 0.000 1.248 88 I HN 0.650 nan 8.210 nan 0.000 0.471 89 G N 2.177 110.963 108.800 -0.024 0.000 2.435 89 G HA2 0.335 4.295 3.960 -0.000 0.000 0.603 89 G HA3 0.335 4.295 3.960 -0.000 0.000 0.603 89 G C -2.205 172.676 174.900 -0.032 0.000 1.496 89 G CA -0.808 44.275 45.100 -0.029 0.000 0.896 89 G HN 0.410 nan 8.290 nan 0.000 0.657 90 L N 1.399 122.599 121.223 -0.038 0.000 2.333 90 L HA 1.036 5.376 4.340 -0.000 0.000 0.263 90 L C 0.059 176.900 176.870 -0.049 0.000 1.014 90 L CA -1.008 53.806 54.840 -0.043 0.000 0.820 90 L CB 2.032 44.064 42.059 -0.046 0.000 1.352 90 L HN 0.962 nan 8.230 nan 0.000 0.421 91 R N 2.115 122.584 120.500 -0.052 0.000 2.764 91 R HA 0.650 4.990 4.340 -0.000 0.000 0.250 91 R C -2.613 173.647 176.300 -0.066 0.000 1.122 91 R CA -0.431 55.633 56.100 -0.060 0.000 1.022 91 R CB 1.189 31.458 30.300 -0.053 0.000 1.266 91 R HN 0.469 nan 8.270 nan 0.000 0.454 92 V N 4.163 124.027 119.914 -0.084 0.000 2.737 92 V HA 0.518 4.638 4.120 -0.000 0.000 0.298 92 V C -0.560 175.458 176.094 -0.127 0.000 1.163 92 V CA 0.169 62.411 62.300 -0.097 0.000 0.925 92 V CB 2.171 33.935 31.823 -0.097 0.000 1.037 92 V HN 0.983 nan 8.190 nan 0.000 0.433 93 T N 5.307 119.790 114.554 -0.118 0.000 2.862 93 T HA 0.793 5.143 4.350 -0.000 0.000 0.276 93 T C -0.381 174.221 174.700 -0.163 0.000 0.974 93 T CA -0.766 61.252 62.100 -0.137 0.000 0.966 93 T CB 1.566 70.369 68.868 -0.108 0.000 1.072 93 T HN 0.628 nan 8.240 nan 0.000 0.538 94 L N 0.924 122.035 121.223 -0.187 0.000 2.365 94 L HA 0.623 4.963 4.340 -0.000 0.000 0.273 94 L C 0.061 176.821 176.870 -0.183 0.000 1.000 94 L CA -1.189 53.529 54.840 -0.203 0.000 0.819 94 L CB 1.883 43.774 42.059 -0.280 0.000 1.284 94 L HN 0.527 nan 8.230 nan 0.000 0.418 95 R N 3.978 124.388 120.500 -0.151 0.000 2.534 95 R HA 0.458 4.798 4.340 -0.000 0.000 0.301 95 R C -0.062 176.162 176.300 -0.126 0.000 0.961 95 R CA -0.731 55.292 56.100 -0.128 0.000 0.871 95 R CB 2.024 32.281 30.300 -0.073 0.000 1.170 95 R HN 0.711 nan 8.270 nan 0.000 0.446 96 R N 1.803 122.213 120.500 -0.150 0.000 3.309 96 R HA -0.352 3.988 4.340 -0.000 0.000 0.649 96 R C 0.195 176.480 176.300 -0.025 0.000 0.241 96 R CA 1.686 57.750 56.100 -0.061 0.000 1.994 96 R CB -1.471 28.901 30.300 0.121 0.000 0.780 96 R HN 0.603 nan 8.270 nan 0.000 0.651 97 D N 0.879 121.429 120.400 0.251 0.000 3.725 97 D HA -0.272 4.368 4.640 -0.000 0.000 0.413 97 D C 2.111 178.540 176.300 0.215 0.000 1.205 97 D CA 3.151 57.337 54.000 0.310 0.000 1.211 97 D CB -0.597 40.313 40.800 0.183 0.000 0.901 97 D HN 0.541 nan 8.370 nan 0.000 0.578 98 R N 0.010 120.567 120.500 0.095 0.000 2.117 98 R HA -0.152 4.188 4.340 -0.000 0.000 0.243 98 R C 2.590 178.923 176.300 0.055 0.000 1.143 98 R CA 1.701 57.848 56.100 0.079 0.000 0.968 98 R CB -0.571 29.748 30.300 0.032 0.000 0.863 98 R HN 0.518 nan 8.270 nan 0.000 0.444 99 M N -0.772 118.757 119.600 -0.118 0.000 2.108 99 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 99 M C 1.601 177.853 176.300 -0.079 0.000 1.066 99 M CA 1.860 57.023 55.300 -0.227 0.000 1.107 99 M CB -0.577 31.704 32.600 -0.533 0.000 1.356 99 M HN 0.092 nan 8.290 nan 0.000 0.406 100 W N 1.916 123.278 121.300 0.103 0.000 2.378 100 W HA -0.031 4.629 4.660 -0.000 0.000 0.313 100 W C 2.503 179.090 176.519 0.113 0.000 1.197 100 W CA 1.067 58.468 57.345 0.093 0.000 1.304 100 W CB -0.646 28.841 29.460 0.045 0.000 1.148 100 W HN 0.383 nan 8.180 nan 0.000 0.494 101 I N -2.206 118.570 120.570 0.344 0.000 2.597 101 I HA -0.288 3.882 4.170 -0.000 0.000 0.262 101 I C 2.048 178.290 176.117 0.207 0.000 1.194 101 I CA 1.569 63.005 61.300 0.226 0.000 1.437 101 I CB -0.690 37.421 38.000 0.186 0.000 1.096 101 I HN 0.077 nan 8.210 nan 0.000 0.451 102 F N 1.092 121.097 119.950 0.092 0.000 2.315 102 F HA 0.233 4.760 4.527 -0.000 0.000 0.284 102 F C 2.044 177.878 175.800 0.056 0.000 1.049 102 F CA 0.663 58.705 58.000 0.070 0.000 1.323 102 F CB -0.149 38.889 39.000 0.064 0.000 1.113 102 F HN -0.161 nan 8.300 nan 0.000 0.544 103 L N 0.482 121.916 121.223 0.352 0.000 2.351 103 L HA -0.239 4.101 4.340 -0.000 0.000 0.220 103 L C 2.110 179.053 176.870 0.122 0.000 1.127 103 L CA 1.825 56.823 54.840 0.263 0.000 0.786 103 L CB -0.380 41.883 42.059 0.340 0.000 0.914 103 L HN 0.377 nan 8.230 nan 0.000 0.443 104 E N -0.290 119.964 120.200 0.091 0.000 2.307 104 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 104 E C 1.867 178.409 176.600 -0.097 0.000 0.975 104 E CA 0.138 56.550 56.400 0.019 0.000 0.878 104 E CB 0.327 30.063 29.700 0.059 0.000 0.845 104 E HN 0.385 nan 8.360 nan 0.000 0.488 105 K N 0.388 120.685 120.400 -0.171 0.000 2.366 105 K HA -0.043 4.277 4.320 -0.000 0.000 0.198 105 K C 1.937 178.286 176.600 -0.419 0.000 1.044 105 K CA 0.637 56.760 56.287 -0.274 0.000 0.973 105 K CB 0.130 32.444 32.500 -0.310 0.000 0.767 105 K HN 0.152 nan 8.250 nan 0.000 0.475 106 L N -1.625 119.334 121.223 -0.440 0.000 2.249 106 L HA 0.076 4.416 4.340 -0.000 0.000 0.207 106 L C 1.737 178.430 176.870 -0.295 0.000 1.090 106 L CA 1.148 55.709 54.840 -0.464 0.000 0.802 106 L CB -0.756 41.068 42.059 -0.393 0.000 0.947 106 L HN -0.072 nan 8.230 nan 0.000 0.453 107 L N 0.016 121.092 121.223 -0.246 0.000 2.313 107 L HA 0.037 4.377 4.340 -0.000 0.000 0.214 107 L C 1.858 178.613 176.870 -0.191 0.000 1.119 107 L CA 1.113 55.816 54.840 -0.229 0.000 0.809 107 L CB -0.648 41.285 42.059 -0.211 0.000 0.933 107 L HN 0.465 nan 8.230 nan 0.000 0.449 108 N N -1.037 117.553 118.700 -0.183 0.000 2.513 108 N HA -0.014 4.726 4.740 -0.000 0.000 0.196 108 N C 1.736 177.144 175.510 -0.171 0.000 1.041 108 N CA 0.351 53.305 53.050 -0.159 0.000 0.916 108 N CB 0.315 38.725 38.487 -0.127 0.000 1.172 108 N HN -0.064 nan 8.380 nan 0.000 0.444 109 V N 1.672 121.463 119.914 -0.205 0.000 2.331 109 V HA -0.023 4.096 4.120 -0.000 0.000 0.242 109 V C 2.309 178.267 176.094 -0.228 0.000 1.034 109 V CA 1.678 63.853 62.300 -0.208 0.000 1.027 109 V CB -0.719 30.957 31.823 -0.245 0.000 0.667 109 V HN 0.273 nan 8.190 nan 0.000 0.457 110 A N 0.413 123.029 122.820 -0.339 0.000 1.827 110 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 110 A C 2.188 179.723 177.584 -0.081 0.000 1.212 110 A CA 2.044 53.900 52.037 -0.301 0.000 0.624 110 A CB -0.953 17.773 19.000 -0.457 0.000 0.853 110 A HN 0.420 nan 8.150 nan 0.000 0.450 111 L N 0.398 121.600 121.223 -0.036 0.000 2.064 111 L HA -0.196 4.144 4.340 -0.000 0.000 0.216 111 L C -0.122 176.795 176.870 0.078 0.000 1.077 111 L CA 2.075 57.008 54.840 0.154 0.000 0.766 111 L CB -1.803 40.318 42.059 0.102 0.000 0.890 111 L HN 0.393 nan 8.230 nan 0.000 0.435 112 P HA -0.218 nan 4.420 nan 0.000 0.213 112 P C 0.609 177.908 177.300 -0.001 0.000 1.170 112 P CA 1.435 64.446 63.100 -0.148 0.000 0.898 112 P CB -0.075 31.536 31.700 -0.147 0.000 0.787 113 R N 0.467 120.954 120.500 -0.020 0.000 2.230 113 R HA 0.318 4.658 4.340 -0.000 0.000 0.337 113 R C 0.533 176.860 176.300 0.046 0.000 1.063 113 R CA -0.662 55.435 56.100 -0.005 0.000 0.935 113 R CB -0.466 29.826 30.300 -0.012 0.000 1.121 113 R HN 0.077 nan 8.270 nan 0.000 0.486 114 I N 3.745 124.367 120.570 0.087 0.000 3.110 114 I HA -0.263 3.907 4.170 -0.000 0.000 0.305 114 I C 1.680 177.861 176.117 0.107 0.000 1.232 114 I CA 0.740 62.120 61.300 0.132 0.000 1.431 114 I CB 0.473 38.618 38.000 0.240 0.000 1.320 114 I HN 0.681 nan 8.210 nan 0.000 0.583 115 R N 2.161 122.716 120.500 0.092 0.000 2.170 115 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 115 R C 0.300 176.646 176.300 0.076 0.000 1.145 115 R CA 1.477 57.620 56.100 0.071 0.000 0.984 115 R CB -0.107 30.228 30.300 0.057 0.000 0.869 115 R HN 0.713 nan 8.270 nan 0.000 0.455 116 D N -2.974 117.490 120.400 0.107 0.000 2.467 116 D HA 0.077 4.717 4.640 -0.000 0.000 0.111 116 D C -0.491 175.955 176.300 0.243 0.000 1.441 116 D CA -0.120 53.954 54.000 0.123 0.000 1.444 116 D CB 0.338 41.190 40.800 0.086 0.000 2.206 116 D HN -0.073 nan 8.370 nan 0.000 0.202 117 F N 0.951 120.919 119.950 0.029 0.000 2.162 117 F HA -0.154 4.373 4.527 -0.000 0.000 0.491 117 F C 0.046 175.871 175.800 0.042 0.000 1.294 117 F CA 0.227 58.250 58.000 0.038 0.000 1.562 117 F CB 0.011 39.028 39.000 0.029 0.000 3.032 117 F HN 0.206 nan 8.300 nan 0.000 0.651 118 R N 2.684 123.241 120.500 0.094 0.000 2.504 118 R HA 0.501 4.841 4.340 -0.000 0.000 0.341 118 R C 0.105 176.506 176.300 0.169 0.000 0.905 118 R CA 0.359 56.588 56.100 0.214 0.000 1.133 118 R CB 0.846 31.197 30.300 0.085 0.000 1.704 118 R HN 1.819 nan 8.270 nan 0.000 0.503 119 G N 1.488 110.197 108.800 -0.151 0.000 2.634 119 G HA2 0.014 3.974 3.960 -0.000 0.000 0.568 119 G HA3 0.014 3.974 3.960 -0.000 0.000 0.568 119 G C -1.050 173.788 174.900 -0.104 0.000 1.495 119 G CA -0.957 44.191 45.100 0.079 0.000 0.903 119 G HN 0.033 nan 8.290 nan 0.000 0.646 120 L N 2.225 123.524 121.223 0.126 0.000 2.534 120 L HA 0.109 4.449 4.340 -0.000 0.000 0.271 120 L C 1.508 178.479 176.870 0.169 0.000 1.178 120 L CA -0.397 54.553 54.840 0.184 0.000 0.907 120 L CB 0.445 42.785 42.059 0.469 0.000 1.164 120 L HN 0.787 nan 8.230 nan 0.000 0.482 121 N N 6.037 124.804 118.700 0.111 0.000 1.935 121 N HA -0.105 4.635 4.740 -0.000 0.000 0.304 121 N C -1.516 174.084 175.510 0.149 0.000 1.286 121 N CA -0.766 52.335 53.050 0.085 0.000 0.798 121 N CB 0.856 39.344 38.487 0.002 0.000 1.028 121 N HN 0.439 nan 8.380 nan 0.000 0.494 122 P HA -0.005 nan 4.420 nan 0.000 0.231 122 P C -0.351 177.121 177.300 0.286 0.000 1.168 122 P CA 1.066 64.257 63.100 0.152 0.000 0.779 122 P CB 0.240 31.992 31.700 0.087 0.000 0.844 123 N N -0.925 117.920 118.700 0.241 0.000 2.254 123 N HA 0.025 4.765 4.740 -0.000 0.000 0.190 123 N C 0.871 176.532 175.510 0.253 0.000 1.107 123 N CA 0.139 53.333 53.050 0.240 0.000 0.869 123 N CB -0.441 38.110 38.487 0.106 0.000 0.983 123 N HN -0.102 nan 8.380 nan 0.000 0.487 124 S N 0.441 116.223 115.700 0.137 0.000 2.981 124 S HA 0.081 4.551 4.470 -0.000 0.000 0.235 124 S C -0.072 174.375 174.600 -0.254 0.000 0.983 124 S CA 0.446 58.527 58.200 -0.199 0.000 1.051 124 S CB -0.532 62.269 63.200 -0.666 0.000 0.814 124 S HN 0.259 nan 8.310 nan 0.000 0.518 125 F N 0.494 120.514 119.950 0.116 0.000 2.129 125 F HA 0.286 4.813 4.527 -0.000 0.000 0.234 125 F C 0.142 175.967 175.800 0.042 0.000 1.092 125 F CA -1.003 57.062 58.000 0.110 0.000 1.242 125 F CB -0.902 38.141 39.000 0.071 0.000 1.604 125 F HN -0.047 nan 8.300 nan 0.000 0.527 126 D N 0.835 121.414 120.400 0.298 0.000 3.898 126 D HA 0.108 4.748 4.640 -0.000 0.000 0.217 126 D C 1.119 177.478 176.300 0.099 0.000 1.023 126 D CA 1.400 55.487 54.000 0.144 0.000 1.163 126 D CB -0.819 40.041 40.800 0.101 0.000 0.753 126 D HN 0.837 nan 8.370 nan 0.000 0.386 127 G N 2.145 110.994 108.800 0.081 0.000 2.693 127 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.240 127 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.240 127 G C 0.397 175.331 174.900 0.056 0.000 1.102 127 G CA 0.595 45.728 45.100 0.055 0.000 0.694 127 G HN 0.556 nan 8.290 nan 0.000 0.531 128 R N 1.743 122.285 120.500 0.070 0.000 2.309 128 R HA 0.401 4.741 4.340 -0.000 0.000 0.331 128 R C 1.118 177.472 176.300 0.090 0.000 1.116 128 R CA -0.171 55.963 56.100 0.057 0.000 0.970 128 R CB -0.048 30.273 30.300 0.035 0.000 1.024 128 R HN 0.460 nan 8.270 nan 0.000 0.472 129 G N 3.948 112.786 108.800 0.064 0.000 3.263 129 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.246 129 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.246 129 G C -0.167 174.777 174.900 0.073 0.000 0.982 129 G CA -0.206 44.938 45.100 0.074 0.000 1.897 129 G HN 0.506 nan 8.290 nan 0.000 0.624 130 N N -0.863 117.893 118.700 0.093 0.000 2.710 130 N HA 0.259 4.999 4.740 -0.000 0.000 0.257 130 N C -2.107 173.443 175.510 0.066 0.000 1.327 130 N CA -0.605 52.482 53.050 0.063 0.000 0.861 130 N CB 1.879 40.374 38.487 0.014 0.000 1.532 130 N HN 0.083 nan 8.380 nan 0.000 0.499 131 Y N 0.657 120.866 120.300 -0.153 0.000 2.485 131 Y HA 0.459 5.009 4.550 -0.000 0.000 0.345 131 Y C -1.080 174.712 175.900 -0.180 0.000 0.998 131 Y CA -0.748 57.165 58.100 -0.313 0.000 1.059 131 Y CB 1.401 39.617 38.460 -0.408 0.000 1.234 131 Y HN 0.395 nan 8.280 nan 0.000 0.461 132 N N 6.835 125.139 118.700 -0.660 0.000 2.609 132 N HA 0.205 4.945 4.740 -0.000 0.000 0.268 132 N C -1.932 173.246 175.510 -0.552 0.000 1.106 132 N CA -0.446 52.342 53.050 -0.436 0.000 0.823 132 N CB 1.980 40.306 38.487 -0.268 0.000 1.263 132 N HN 0.444 nan 8.380 nan 0.000 0.533 133 L N 1.227 122.188 121.223 -0.437 0.000 2.331 133 L HA 0.745 5.085 4.340 -0.000 0.000 0.275 133 L C 0.185 176.984 176.870 -0.118 0.000 1.022 133 L CA -0.264 54.397 54.840 -0.299 0.000 0.812 133 L CB 1.499 43.471 42.059 -0.145 0.000 1.257 133 L HN 0.475 nan 8.230 nan 0.000 0.435 134 G N 3.958 112.702 108.800 -0.093 0.000 2.452 134 G HA2 0.596 4.556 3.960 -0.000 0.000 0.324 134 G HA3 0.596 4.556 3.960 -0.000 0.000 0.324 134 G C -1.535 173.362 174.900 -0.006 0.000 1.214 134 G CA -0.463 44.610 45.100 -0.044 0.000 0.947 134 G HN 0.386 nan 8.290 nan 0.000 0.478 135 L N 1.782 123.021 121.223 0.026 0.000 2.307 135 L HA 0.525 4.865 4.340 -0.000 0.000 0.284 135 L C 1.581 178.467 176.870 0.026 0.000 1.023 135 L CA -0.621 54.251 54.840 0.054 0.000 0.810 135 L CB 1.633 43.766 42.059 0.124 0.000 1.231 135 L HN 0.646 nan 8.230 nan 0.000 0.423 136 R N 1.102 121.616 120.500 0.024 0.000 2.089 136 R HA -0.005 4.335 4.340 -0.000 0.000 0.222 136 R C 0.704 177.012 176.300 0.014 0.000 1.151 136 R CA 1.202 57.309 56.100 0.010 0.000 0.908 136 R CB 0.156 30.463 30.300 0.011 0.000 0.813 136 R HN 0.727 nan 8.270 nan 0.000 0.440 137 E N -0.724 119.495 120.200 0.033 0.000 4.556 137 E HA -0.140 4.210 4.350 -0.000 0.000 0.530 137 E C 1.185 177.800 176.600 0.025 0.000 1.427 137 E CA 0.636 57.056 56.400 0.033 0.000 3.438 137 E CB 0.241 29.975 29.700 0.058 0.000 1.625 137 E HN 0.391 nan 8.360 nan 0.000 0.559 138 Q N -1.409 118.413 119.800 0.036 0.000 2.201 138 Q HA -0.019 4.321 4.340 -0.000 0.000 0.200 138 Q C 1.795 177.846 176.000 0.084 0.000 0.710 138 Q CA 0.108 55.903 55.803 -0.012 0.000 0.865 138 Q CB -0.541 28.150 28.738 -0.080 0.000 1.271 138 Q HN 0.330 nan 8.270 nan 0.000 0.435 139 L N 1.916 123.198 121.223 0.099 0.000 2.263 139 L HA 0.012 4.352 4.340 -0.000 0.000 0.216 139 L C 1.831 178.810 176.870 0.182 0.000 1.111 139 L CA 1.463 56.385 54.840 0.137 0.000 0.773 139 L CB -1.357 40.786 42.059 0.141 0.000 0.906 139 L HN 0.520 nan 8.230 nan 0.000 0.439 140 I N -3.578 117.116 120.570 0.208 0.000 3.309 140 I HA 0.284 4.454 4.170 -0.000 0.000 0.287 140 I C -0.123 176.120 176.117 0.211 0.000 1.221 140 I CA 0.067 61.470 61.300 0.173 0.000 1.575 140 I CB -1.028 37.055 38.000 0.139 0.000 1.254 140 I HN 0.014 nan 8.210 nan 0.000 0.600 141 F N 0.689 120.635 119.950 -0.007 0.000 2.664 141 F HA 0.558 5.085 4.527 -0.000 0.000 0.329 141 F C -1.638 174.143 175.800 -0.031 0.000 1.090 141 F CA -1.902 56.076 58.000 -0.036 0.000 0.978 141 F CB 1.425 40.411 39.000 -0.024 0.000 1.378 141 F HN -0.116 nan 8.300 nan 0.000 0.495 142 P HA -0.137 nan 4.420 nan 0.000 0.207 142 P C 0.675 178.027 177.300 0.086 0.000 0.993 142 P CA 1.280 64.407 63.100 0.045 0.000 0.885 142 P CB 0.138 31.852 31.700 0.023 0.000 0.600 143 E N -0.587 119.669 120.200 0.093 0.000 2.339 143 E HA -0.127 4.223 4.350 -0.000 0.000 0.201 143 E C 0.421 177.070 176.600 0.082 0.000 1.015 143 E CA 0.575 57.021 56.400 0.077 0.000 0.841 143 E CB -1.020 28.725 29.700 0.074 0.000 0.754 143 E HN 0.309 nan 8.360 nan 0.000 0.508 144 I N 2.057 122.695 120.570 0.112 0.000 2.494 144 I HA -0.036 4.134 4.170 -0.000 0.000 0.289 144 I C 1.219 177.398 176.117 0.103 0.000 1.106 144 I CA -0.137 61.224 61.300 0.101 0.000 1.369 144 I CB 0.197 38.271 38.000 0.123 0.000 1.410 144 I HN 0.141 nan 8.210 nan 0.000 0.523 145 T N 3.511 118.120 114.554 0.092 0.000 3.405 145 T HA 0.111 4.461 4.350 -0.000 0.000 0.282 145 T C 0.675 175.488 174.700 0.188 0.000 1.198 145 T CA 0.279 62.450 62.100 0.119 0.000 0.959 145 T CB 0.446 69.374 68.868 0.101 0.000 2.368 145 T HN 0.500 nan 8.240 nan 0.000 0.519 146 Y N -0.144 120.167 120.300 0.018 0.000 2.572 146 Y HA 0.345 4.895 4.550 -0.000 0.000 0.274 146 Y C 0.308 176.214 175.900 0.011 0.000 1.135 146 Y CA -0.179 57.930 58.100 0.015 0.000 1.230 146 Y CB 0.923 39.391 38.460 0.014 0.000 1.293 146 Y HN 0.464 nan 8.280 nan 0.000 0.501 147 D N 1.053 121.518 120.400 0.108 0.000 3.163 147 D HA 0.213 4.853 4.640 -0.000 0.000 0.284 147 D C 0.333 176.642 176.300 0.015 0.000 1.368 147 D CA 0.294 54.312 54.000 0.031 0.000 0.895 147 D CB 0.549 41.392 40.800 0.071 0.000 1.061 147 D HN 0.436 nan 8.370 nan 0.000 0.496 148 M N 0.340 119.939 119.600 -0.002 0.000 3.876 148 M HA -0.015 4.465 4.480 -0.000 0.000 0.546 148 M C -1.498 174.792 176.300 -0.016 0.000 1.723 148 M CA 0.037 55.337 55.300 -0.001 0.000 0.716 148 M CB 1.115 33.726 32.600 0.019 0.000 1.742 148 M HN -0.098 nan 8.290 nan 0.000 0.629 149 V N -2.061 117.828 119.914 -0.042 0.000 2.531 149 V HA 0.612 4.732 4.120 -0.000 0.000 0.301 149 V C -0.091 175.950 176.094 -0.090 0.000 1.034 149 V CA -0.787 61.479 62.300 -0.057 0.000 0.865 149 V CB 1.432 33.224 31.823 -0.051 0.000 0.995 149 V HN 0.134 nan 8.190 nan 0.000 0.424 150 D N 3.411 123.769 120.400 -0.069 0.000 1.966 150 D HA 0.302 4.942 4.640 -0.000 0.000 0.292 150 D C 1.049 177.302 176.300 -0.078 0.000 1.078 150 D CA 1.083 55.041 54.000 -0.070 0.000 0.850 150 D CB 0.184 40.955 40.800 -0.048 0.000 1.006 150 D HN 0.860 nan 8.370 nan 0.000 0.362 151 A N -0.017 122.769 122.820 -0.056 0.000 2.257 151 A HA 0.448 4.768 4.320 -0.000 0.000 0.290 151 A C -0.577 176.980 177.584 -0.044 0.000 1.201 151 A CA -0.279 51.728 52.037 -0.049 0.000 0.863 151 A CB 0.117 19.096 19.000 -0.035 0.000 1.256 151 A HN 0.205 nan 8.150 nan 0.000 0.506 152 L N 1.645 122.849 121.223 -0.032 0.000 2.255 152 L HA 0.468 4.808 4.340 -0.000 0.000 0.289 152 L C 0.449 177.307 176.870 -0.021 0.000 1.046 152 L CA 0.088 54.915 54.840 -0.021 0.000 0.816 152 L CB 0.534 42.589 42.059 -0.007 0.000 1.197 152 L HN 0.745 nan 8.230 nan 0.000 0.427 153 R N 2.216 122.700 120.500 -0.027 0.000 2.651 153 R HA 0.911 5.250 4.340 -0.000 0.000 0.278 153 R C -0.469 175.807 176.300 -0.041 0.000 1.010 153 R CA -0.536 55.544 56.100 -0.033 0.000 0.896 153 R CB 1.458 31.735 30.300 -0.038 0.000 1.211 153 R HN 0.526 nan 8.270 nan 0.000 0.456 154 G N 1.453 110.230 108.800 -0.039 0.000 3.302 154 G HA2 0.726 4.686 3.960 -0.000 0.000 0.170 154 G HA3 0.726 4.686 3.960 -0.000 0.000 0.170 154 G C -0.011 174.859 174.900 -0.050 0.000 1.119 154 G CA 0.108 45.181 45.100 -0.045 0.000 0.826 154 G HN 0.766 nan 8.290 nan 0.000 0.646 155 M N -2.173 117.405 119.600 -0.037 0.000 2.529 155 M HA 0.417 4.897 4.480 -0.000 0.000 0.537 155 M C -2.505 173.776 176.300 -0.031 0.000 2.153 155 M CA -0.449 54.826 55.300 -0.041 0.000 0.678 155 M CB 0.361 32.930 32.600 -0.051 0.000 4.003 155 M HN 0.343 nan 8.290 nan 0.000 0.481 156 D N 1.056 121.435 120.400 -0.034 0.000 2.964 156 D HA 0.726 5.366 4.640 -0.000 0.000 0.234 156 D C -1.114 175.169 176.300 -0.028 0.000 1.223 156 D CA -0.162 53.815 54.000 -0.039 0.000 0.889 156 D CB 2.656 43.418 40.800 -0.063 0.000 1.609 156 D HN 0.555 nan 8.370 nan 0.000 0.523 157 I N 1.282 121.847 120.570 -0.009 0.000 2.378 157 I HA 0.590 4.759 4.170 -0.000 0.000 0.291 157 I C -0.011 176.096 176.117 -0.017 0.000 0.992 157 I CA -0.770 60.542 61.300 0.020 0.000 1.154 157 I CB 1.835 39.912 38.000 0.129 0.000 1.315 157 I HN 0.277 nan 8.210 nan 0.000 0.448 158 A N 5.817 128.621 122.820 -0.026 0.000 2.355 158 A HA 0.814 5.134 4.320 -0.000 0.000 0.324 158 A C -0.640 176.951 177.584 0.011 0.000 1.117 158 A CA -0.611 51.403 52.037 -0.039 0.000 0.785 158 A CB 1.858 20.819 19.000 -0.066 0.000 1.254 158 A HN 0.618 nan 8.150 nan 0.000 0.453 159 V N 0.595 120.534 119.914 0.042 0.000 2.378 159 V HA 0.729 4.849 4.120 -0.000 0.000 0.288 159 V C -0.842 175.259 176.094 0.012 0.000 1.016 159 V CA -0.544 61.789 62.300 0.055 0.000 0.840 159 V CB 0.943 32.847 31.823 0.134 0.000 0.994 159 V HN 0.604 nan 8.190 nan 0.000 0.431 160 V N 5.079 124.978 119.914 -0.025 0.000 2.328 160 V HA 0.605 4.725 4.120 -0.000 0.000 0.278 160 V C 0.484 176.557 176.094 -0.035 0.000 1.021 160 V CA 0.237 62.519 62.300 -0.031 0.000 0.838 160 V CB 1.019 32.813 31.823 -0.049 0.000 0.999 160 V HN 1.109 nan 8.190 nan 0.000 0.447 161 T N 2.154 116.701 114.554 -0.012 0.000 2.924 161 T HA 0.276 4.626 4.350 -0.000 0.000 0.291 161 T C 1.094 175.795 174.700 0.002 0.000 1.045 161 T CA -0.163 61.934 62.100 -0.005 0.000 1.015 161 T CB 1.896 70.772 68.868 0.014 0.000 1.103 161 T HN 0.637 nan 8.240 nan 0.000 0.496 162 T N 2.385 116.946 114.554 0.011 0.000 3.155 162 T HA 0.222 4.572 4.350 -0.000 0.000 0.264 162 T C 0.958 175.656 174.700 -0.003 0.000 1.160 162 T CA 0.544 62.647 62.100 0.005 0.000 1.075 162 T CB -0.597 68.287 68.868 0.026 0.000 0.921 162 T HN 0.801 nan 8.240 nan 0.000 0.533 163 A N 2.168 124.993 122.820 0.008 0.000 2.445 163 A HA 0.297 4.617 4.320 -0.000 0.000 0.242 163 A C 1.331 178.906 177.584 -0.015 0.000 1.075 163 A CA -0.414 51.618 52.037 -0.008 0.000 0.777 163 A CB 0.398 19.408 19.000 0.017 0.000 1.013 163 A HN 0.406 nan 8.150 nan 0.000 0.493 164 E N 0.609 120.786 120.200 -0.037 0.000 2.508 164 E HA 0.057 4.407 4.350 -0.000 0.000 0.217 164 E C 0.318 176.909 176.600 -0.015 0.000 0.896 164 E CA 0.852 57.237 56.400 -0.026 0.000 1.118 164 E CB -0.369 29.307 29.700 -0.040 0.000 1.133 164 E HN 0.676 nan 8.360 nan 0.000 0.526 165 T N -0.868 113.667 114.554 -0.032 0.000 2.885 165 T HA 0.303 4.653 4.350 -0.000 0.000 0.285 165 T C 0.358 175.054 174.700 -0.006 0.000 1.019 165 T CA -0.687 61.400 62.100 -0.021 0.000 1.010 165 T CB 1.998 70.838 68.868 -0.046 0.000 1.022 165 T HN -0.264 nan 8.240 nan 0.000 0.466 166 D N 1.195 121.602 120.400 0.012 0.000 2.351 166 D HA -0.076 4.564 4.640 -0.000 0.000 0.216 166 D C 1.162 177.408 176.300 -0.089 0.000 0.968 166 D CA 0.997 54.993 54.000 -0.007 0.000 0.899 166 D CB 0.361 41.154 40.800 -0.012 0.000 0.907 166 D HN 0.616 nan 8.370 nan 0.000 0.514 167 E N 1.250 121.428 120.200 -0.036 0.000 2.011 167 E HA -0.117 4.232 4.350 -0.000 0.000 0.191 167 E C 1.702 178.304 176.600 0.003 0.000 0.980 167 E CA 0.689 57.102 56.400 0.023 0.000 0.814 167 E CB -0.514 29.269 29.700 0.138 0.000 0.775 167 E HN 0.480 nan 8.360 nan 0.000 0.454 168 E N 0.475 120.574 120.200 -0.169 0.000 2.520 168 E HA 0.064 4.414 4.350 -0.000 0.000 0.201 168 E C 1.101 177.681 176.600 -0.034 0.000 1.122 168 E CA 0.598 56.867 56.400 -0.218 0.000 0.896 168 E CB 0.139 29.570 29.700 -0.449 0.000 0.891 168 E HN 0.185 nan 8.360 nan 0.000 0.533 169 A N 2.266 125.091 122.820 0.008 0.000 1.944 169 A HA -0.010 4.310 4.320 -0.000 0.000 0.207 169 A C 2.247 179.913 177.584 0.136 0.000 1.265 169 A CA 0.559 52.655 52.037 0.098 0.000 0.712 169 A CB -0.155 18.949 19.000 0.174 0.000 0.915 169 A HN 0.290 nan 8.150 nan 0.000 0.470 170 R N -0.034 120.479 120.500 0.022 0.000 2.090 170 R HA 0.171 4.511 4.340 -0.000 0.000 0.228 170 R C 2.083 178.462 176.300 0.133 0.000 1.110 170 R CA 1.375 57.555 56.100 0.133 0.000 0.973 170 R CB -0.573 29.707 30.300 -0.032 0.000 0.869 170 R HN 0.284 nan 8.270 nan 0.000 0.440 171 A N 2.530 125.409 122.820 0.098 0.000 1.827 171 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 171 A C 2.189 179.819 177.584 0.076 0.000 1.212 171 A CA 1.411 53.510 52.037 0.104 0.000 0.624 171 A CB -0.987 18.137 19.000 0.205 0.000 0.853 171 A HN 0.354 nan 8.150 nan 0.000 0.450 172 L N -0.503 120.782 121.223 0.102 0.000 2.198 172 L HA -0.241 4.099 4.340 -0.000 0.000 0.218 172 L C 2.029 178.914 176.870 0.026 0.000 1.084 172 L CA 1.949 56.861 54.840 0.119 0.000 0.779 172 L CB -0.451 41.687 42.059 0.131 0.000 0.890 172 L HN 0.481 nan 8.230 nan 0.000 0.439 173 L N -1.384 119.787 121.223 -0.087 0.000 2.121 173 L HA -0.068 4.272 4.340 -0.000 0.000 0.200 173 L C 2.429 179.179 176.870 -0.200 0.000 1.132 173 L CA 1.208 55.800 54.840 -0.413 0.000 0.782 173 L CB -0.779 40.966 42.059 -0.523 0.000 0.940 173 L HN 0.197 nan 8.230 nan 0.000 0.458 174 E N 0.708 120.754 120.200 -0.258 0.000 2.187 174 E HA -0.229 4.120 4.350 -0.000 0.000 0.199 174 E C 1.561 178.115 176.600 -0.076 0.000 1.004 174 E CA 1.010 57.212 56.400 -0.330 0.000 0.813 174 E CB -0.096 29.150 29.700 -0.756 0.000 0.736 174 E HN 0.384 nan 8.360 nan 0.000 0.468 175 L N 1.058 122.263 121.223 -0.029 0.000 2.855 175 L HA 0.074 4.414 4.340 -0.000 0.000 0.245 175 L C 0.968 177.896 176.870 0.096 0.000 1.276 175 L CA 0.098 54.956 54.840 0.029 0.000 1.118 175 L CB 0.093 42.178 42.059 0.043 0.000 1.444 175 L HN 0.263 nan 8.230 nan 0.000 0.440 176 L N -0.982 120.335 121.223 0.157 0.000 4.183 176 L HA 0.236 4.576 4.340 -0.000 0.000 0.406 176 L C 0.767 177.823 176.870 0.310 0.000 1.119 176 L CA 0.208 55.198 54.840 0.250 0.000 1.467 176 L CB 0.949 43.202 42.059 0.324 0.000 1.684 176 L HN 0.282 nan 8.230 nan 0.000 0.633 177 G N 0.296 109.274 108.800 0.296 0.000 2.245 177 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.116 177 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.116 177 G C -0.599 174.352 174.900 0.084 0.000 1.054 177 G CA -0.676 44.511 45.100 0.146 0.000 0.728 177 G HN 0.019 nan 8.290 nan 0.000 0.483 178 F N 1.699 121.621 119.950 -0.047 0.000 2.311 178 F HA 0.414 4.941 4.527 -0.000 0.000 0.371 178 F C -1.723 174.025 175.800 -0.086 0.000 1.083 178 F CA -3.142 54.875 58.000 0.029 0.000 1.113 178 F CB 1.978 41.060 39.000 0.135 0.000 1.349 178 F HN -0.074 nan 8.300 nan 0.000 0.470 179 P HA -0.010 nan 4.420 nan 0.000 0.252 179 P C 0.391 178.032 177.300 0.569 0.000 1.694 179 P CA 0.577 63.858 63.100 0.302 0.000 1.163 179 P CB -0.343 31.502 31.700 0.243 0.000 1.934 180 F N 2.475 122.577 119.950 0.253 0.000 1.996 180 F HA 0.118 4.645 4.527 -0.000 0.000 0.237 180 F C 1.993 177.904 175.800 0.184 0.000 1.004 180 F CA -0.701 57.429 58.000 0.217 0.000 1.200 180 F CB 0.149 39.254 39.000 0.176 0.000 1.887 180 F HN 0.175 nan 8.300 nan 0.000 0.532 181 R N -0.683 120.046 120.500 0.381 0.000 2.455 181 R HA 0.169 4.509 4.340 -0.000 0.000 0.256 181 R C -0.672 175.728 176.300 0.167 0.000 0.804 181 R CA -0.536 55.699 56.100 0.226 0.000 0.986 181 R CB -0.730 29.673 30.300 0.171 0.000 1.350 181 R HN 0.361 nan 8.270 nan 0.000 0.632 182 K N 0.000 120.510 120.400 0.184 0.000 2.780 182 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 182 K CA 0.000 56.360 56.287 0.122 0.000 0.838 182 K CB 0.000 32.566 32.500 0.110 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543