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 2brd_1_A DATA FIRST_RESID 7 DATA SEQUENCE RPEWIWLALG TALMGLGTLY FLVKGMGVSD PDAKKFYAIT TLVPAIAFTM DATA SEQUENCE YLSMLLGYGL TMVPFGGEQN PIYWARYADW LFTTPLLLLD LALLVDADQG DATA SEQUENCE TILALVGADG IMIGTGLVGA LTKVYSYRFV WWAISTAAML YILYVLFFGF DATA SEQUENCE TSKAESMRPE VASTFKVLRN VTVVLWSAYP VVWLIGSEGA GIVPLNIETL DATA SEQUENCE LFMVLDVSAK VGFGLILLRS RA 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 175.818 176.300 -0.803 0.000 0.893 7 R CA 0.000 55.797 56.100 -0.505 0.000 0.921 7 R CB 0.000 30.041 30.300 -0.431 0.000 0.687 8 P HA -0.098 nan 4.420 nan 0.000 0.216 8 P C 0.430 177.445 177.300 -0.475 0.000 1.153 8 P CA 1.589 64.372 63.100 -0.528 0.000 0.858 8 P CB -0.115 31.486 31.700 -0.166 0.000 0.789 9 E N -1.068 119.068 120.200 -0.107 0.000 2.245 9 E HA -0.290 4.045 4.350 -0.025 0.000 0.217 9 E C 1.810 178.498 176.600 0.147 0.000 1.069 9 E CA 1.764 58.277 56.400 0.189 0.000 0.877 9 E CB -0.735 29.037 29.700 0.121 0.000 0.757 9 E HN 0.491 nan 8.360 nan 0.000 0.464 10 W N 1.021 122.302 121.300 -0.032 0.000 2.325 10 W HA -0.210 4.434 4.660 -0.027 0.000 0.299 10 W C 1.877 178.344 176.519 -0.086 0.000 1.215 10 W CA 0.857 58.173 57.345 -0.049 0.000 1.244 10 W CB -1.239 28.184 29.460 -0.061 0.000 1.140 10 W HN 0.108 nan 8.180 nan 0.000 0.523 11 I N 0.470 121.199 120.570 0.266 0.000 2.202 11 I HA -0.098 4.057 4.170 -0.025 0.000 0.242 11 I C 2.187 178.321 176.117 0.027 0.000 1.091 11 I CA 1.445 62.755 61.300 0.017 0.000 1.368 11 I CB -0.912 36.932 38.000 -0.260 0.000 1.058 11 I HN 0.067 nan 8.210 nan 0.000 0.410 12 W N -0.336 121.075 121.300 0.186 0.000 2.333 12 W HA -0.195 4.449 4.660 -0.027 0.000 0.316 12 W C 2.272 178.927 176.519 0.228 0.000 1.215 12 W CA 0.154 57.604 57.345 0.175 0.000 1.278 12 W CB -1.029 28.520 29.460 0.147 0.000 1.154 12 W HN 0.090 nan 8.180 nan 0.000 0.486 13 L N 0.798 122.285 121.223 0.440 0.000 2.093 13 L HA -0.089 4.236 4.340 -0.025 0.000 0.208 13 L C 2.527 179.598 176.870 0.336 0.000 1.085 13 L CA 2.016 57.075 54.840 0.365 0.000 0.755 13 L CB -1.756 40.425 42.059 0.204 0.000 0.904 13 L HN 0.072 nan 8.230 nan 0.000 0.435 14 A N -1.019 121.944 122.820 0.239 0.000 1.873 14 A HA -0.196 4.109 4.320 -0.025 0.000 0.215 14 A C 2.339 180.030 177.584 0.178 0.000 1.186 14 A CA 1.622 53.759 52.037 0.167 0.000 0.616 14 A CB -0.845 18.206 19.000 0.085 0.000 0.823 14 A HN 0.346 nan 8.150 nan 0.000 0.442 15 L N -0.149 121.188 121.223 0.190 0.000 2.043 15 L HA -0.141 4.184 4.340 -0.025 0.000 0.212 15 L C 2.522 179.493 176.870 0.168 0.000 1.075 15 L CA 2.078 57.022 54.840 0.174 0.000 0.752 15 L CB -0.589 41.597 42.059 0.211 0.000 0.891 15 L HN 0.386 nan 8.230 nan 0.000 0.432 16 G N -2.205 106.733 108.800 0.231 0.000 2.421 16 G HA2 -0.244 3.701 3.960 -0.025 0.000 0.216 16 G HA3 -0.244 3.701 3.960 -0.025 0.000 0.216 16 G C 1.447 176.332 174.900 -0.025 0.000 1.171 16 G CA 1.125 46.265 45.100 0.066 0.000 0.775 16 G HN 0.402 nan 8.290 nan 0.000 0.543 17 T N 1.833 116.515 114.554 0.213 0.000 2.652 17 T HA -0.083 4.252 4.350 -0.025 0.000 0.267 17 T C 2.812 177.689 174.700 0.296 0.000 1.039 17 T CA 1.864 64.114 62.100 0.250 0.000 1.153 17 T CB -0.514 68.479 68.868 0.208 0.000 0.863 17 T HN 0.386 nan 8.240 nan 0.000 0.428 18 A N 1.745 124.684 122.820 0.199 0.000 1.865 18 A HA -0.035 4.270 4.320 -0.025 0.000 0.217 18 A C 2.302 179.947 177.584 0.103 0.000 1.191 18 A CA 1.155 53.280 52.037 0.147 0.000 0.623 18 A CB -0.970 18.092 19.000 0.104 0.000 0.826 18 A HN 0.348 nan 8.150 nan 0.000 0.444 19 L N -0.460 120.810 121.223 0.077 0.000 1.971 19 L HA -0.214 4.111 4.340 -0.025 0.000 0.215 19 L C 2.702 179.597 176.870 0.041 0.000 1.072 19 L CA 2.489 57.356 54.840 0.045 0.000 0.758 19 L CB -1.181 40.899 42.059 0.034 0.000 0.889 19 L HN 0.482 nan 8.230 nan 0.000 0.433 20 M N -1.176 118.437 119.600 0.022 0.000 2.080 20 M HA -0.170 4.295 4.480 -0.025 0.000 0.260 20 M C 2.151 178.517 176.300 0.111 0.000 1.068 20 M CA 1.880 57.208 55.300 0.046 0.000 1.109 20 M CB -1.056 31.512 32.600 -0.053 0.000 1.342 20 M HN 0.399 nan 8.290 nan 0.000 0.405 21 G N 0.645 109.539 108.800 0.157 0.000 2.476 21 G HA2 -0.268 3.677 3.960 -0.025 0.000 0.218 21 G HA3 -0.268 3.677 3.960 -0.025 0.000 0.218 21 G C 1.508 176.355 174.900 -0.088 0.000 1.164 21 G CA 1.020 46.038 45.100 -0.137 0.000 0.768 21 G HN 0.405 nan 8.290 nan 0.000 0.560 22 L N 0.873 122.096 121.223 0.000 0.000 2.013 22 L HA 0.009 4.334 4.340 -0.025 0.000 0.212 22 L C 2.957 179.888 176.870 0.102 0.000 1.073 22 L CA 2.222 57.084 54.840 0.036 0.000 0.753 22 L CB -0.682 41.396 42.059 0.030 0.000 0.890 22 L HN 0.251 nan 8.230 nan 0.000 0.432 23 G N -1.584 107.281 108.800 0.108 0.000 2.446 23 G HA2 -0.292 3.653 3.960 -0.025 0.000 0.217 23 G HA3 -0.292 3.653 3.960 -0.025 0.000 0.217 23 G C 1.400 176.460 174.900 0.266 0.000 1.168 23 G CA 1.318 46.532 45.100 0.191 0.000 0.771 23 G HN 0.450 nan 8.290 nan 0.000 0.551 24 T N 1.681 116.330 114.554 0.157 0.000 2.622 24 T HA -0.112 4.223 4.350 -0.025 0.000 0.266 24 T C 2.427 177.205 174.700 0.131 0.000 1.047 24 T CA 1.330 63.507 62.100 0.129 0.000 1.159 24 T CB -0.419 68.458 68.868 0.016 0.000 0.863 24 T HN 0.182 nan 8.240 nan 0.000 0.422 25 L N -0.403 120.855 121.223 0.059 0.000 1.971 25 L HA -0.157 4.168 4.340 -0.025 0.000 0.215 25 L C 2.439 179.356 176.870 0.078 0.000 1.072 25 L CA 2.024 56.885 54.840 0.035 0.000 0.758 25 L CB -0.885 41.170 42.059 -0.007 0.000 0.889 25 L HN 0.222 nan 8.230 nan 0.000 0.433 26 Y N 0.059 120.372 120.300 0.023 0.000 2.069 26 Y HA -0.375 4.160 4.550 -0.026 0.000 0.278 26 Y C 2.447 178.340 175.900 -0.011 0.000 1.175 26 Y CA 1.862 59.967 58.100 0.007 0.000 1.134 26 Y CB -0.553 37.926 38.460 0.031 0.000 0.965 26 Y HN -0.014 nan 8.280 nan 0.000 0.498 27 F N -0.231 119.767 119.950 0.080 0.000 2.216 27 F HA -0.222 4.292 4.527 -0.022 0.000 0.300 27 F C 2.360 178.091 175.800 -0.116 0.000 1.085 27 F CA 1.544 59.544 58.000 0.000 0.000 1.326 27 F CB -0.473 38.608 39.000 0.135 0.000 1.027 27 F HN 0.196 nan 8.300 nan 0.000 0.497 28 L N -0.873 120.395 121.223 0.075 0.000 1.994 28 L HA -0.224 4.101 4.340 -0.025 0.000 0.208 28 L C 2.205 178.982 176.870 -0.156 0.000 1.071 28 L CA 1.264 56.099 54.840 -0.009 0.000 0.745 28 L CB -0.478 41.583 42.059 0.002 0.000 0.892 28 L HN -0.062 nan 8.230 nan 0.000 0.431 29 V N 0.146 119.932 119.914 -0.214 0.000 2.214 29 V HA -0.331 3.774 4.120 -0.025 0.000 0.245 29 V C 2.565 178.412 176.094 -0.412 0.000 1.047 29 V CA 2.246 64.377 62.300 -0.281 0.000 0.998 29 V CB -0.675 30.986 31.823 -0.271 0.000 0.633 29 V HN 0.407 nan 8.190 nan 0.000 0.446 30 K N 0.722 120.742 120.400 -0.634 0.000 2.020 30 K HA -0.157 4.148 4.320 -0.025 0.000 0.212 30 K C 2.004 178.160 176.600 -0.739 0.000 1.050 30 K CA 1.976 57.830 56.287 -0.721 0.000 0.929 30 K CB -1.324 30.557 32.500 -1.031 0.000 0.714 30 K HN 0.457 nan 8.250 nan 0.000 0.443 31 G N 0.715 108.972 108.800 -0.904 0.000 2.639 31 G HA2 -0.362 3.583 3.960 -0.025 0.000 0.216 31 G HA3 -0.362 3.583 3.960 -0.025 0.000 0.216 31 G C 1.424 175.659 174.900 -1.109 0.000 1.267 31 G CA 1.357 45.661 45.100 -1.327 0.000 0.801 31 G HN 0.445 nan 8.290 nan 0.000 0.592 32 M N 0.149 119.447 119.600 -0.503 0.000 5.318 32 M HA -0.271 4.194 4.480 -0.025 0.000 0.315 32 M C 2.039 178.205 176.300 -0.223 0.000 0.877 32 M CA 2.843 57.988 55.300 -0.258 0.000 0.992 32 M CB -1.279 31.215 32.600 -0.178 0.000 1.308 32 M HN 0.694 nan 8.290 nan 0.000 0.799 33 G N -1.346 107.336 108.800 -0.196 0.000 2.536 33 G HA2 -0.329 3.616 3.960 -0.025 0.000 0.607 33 G HA3 -0.329 3.616 3.960 -0.025 0.000 0.607 33 G C -0.078 174.812 174.900 -0.016 0.000 1.383 33 G CA 1.392 46.428 45.100 -0.106 0.000 0.926 33 G HN 1.452 nan 8.290 nan 0.000 0.515 34 V N -1.426 118.508 119.914 0.034 0.000 2.352 34 V HA 0.638 4.743 4.120 -0.025 0.000 0.253 34 V C 0.248 176.428 176.094 0.144 0.000 1.083 34 V CA 0.382 62.725 62.300 0.071 0.000 0.993 34 V CB -0.225 31.631 31.823 0.055 0.000 1.111 34 V HN 1.895 nan 8.190 nan 0.000 0.490 35 S N 1.109 116.889 115.700 0.134 0.000 2.570 35 S HA 0.560 5.015 4.470 -0.025 0.000 0.286 35 S C -0.782 173.889 174.600 0.119 0.000 1.143 35 S CA -0.448 57.857 58.200 0.175 0.000 0.921 35 S CB 1.943 65.352 63.200 0.349 0.000 1.108 35 S HN 0.563 nan 8.310 nan 0.000 0.456 36 D N 0.933 121.390 120.400 0.095 0.000 3.081 36 D HA 0.322 4.947 4.640 -0.025 0.000 0.243 36 D C -1.462 174.871 176.300 0.055 0.000 1.388 36 D CA 0.384 54.423 54.000 0.065 0.000 1.245 36 D CB 0.124 40.952 40.800 0.047 0.000 1.319 36 D HN 0.498 nan 8.370 nan 0.000 0.377 37 P HA 0.188 nan 4.420 nan 0.000 0.301 37 P C 0.228 177.536 177.300 0.013 0.000 1.369 37 P CA 0.307 63.421 63.100 0.024 0.000 0.836 37 P CB 0.284 31.997 31.700 0.021 0.000 2.095 38 D N 0.127 120.532 120.400 0.007 0.000 2.269 38 D HA -0.241 4.384 4.640 -0.025 0.000 0.191 38 D C 2.057 178.405 176.300 0.080 0.000 1.007 38 D CA 2.468 56.468 54.000 0.000 0.000 0.855 38 D CB -1.288 39.572 40.800 0.099 0.000 0.979 38 D HN 0.309 nan 8.370 nan 0.000 0.452 39 A N 0.595 123.488 122.820 0.121 0.000 1.884 39 A HA -0.313 3.992 4.320 -0.025 0.000 0.219 39 A C 2.108 179.723 177.584 0.052 0.000 1.197 39 A CA 2.677 54.741 52.037 0.046 0.000 0.637 39 A CB -0.756 18.285 19.000 0.068 0.000 0.827 39 A HN 0.284 nan 8.150 nan 0.000 0.450 40 K N -0.316 120.188 120.400 0.174 0.000 2.097 40 K HA -0.174 4.131 4.320 -0.025 0.000 0.206 40 K C 2.211 178.911 176.600 0.166 0.000 1.049 40 K CA 1.661 58.098 56.287 0.249 0.000 0.933 40 K CB -0.150 32.451 32.500 0.169 0.000 0.717 40 K HN 0.514 nan 8.250 nan 0.000 0.442 41 K N -0.020 120.402 120.400 0.036 0.000 2.002 41 K HA -0.176 4.129 4.320 -0.025 0.000 0.209 41 K C 1.877 178.448 176.600 -0.048 0.000 1.048 41 K CA 1.649 57.893 56.287 -0.072 0.000 0.930 41 K CB -0.231 32.123 32.500 -0.243 0.000 0.714 41 K HN 0.027 nan 8.250 nan 0.000 0.438 42 F N 0.604 120.561 119.950 0.011 0.000 2.069 42 F HA -0.214 4.298 4.527 -0.025 0.000 0.298 42 F C 2.351 178.193 175.800 0.071 0.000 1.113 42 F CA 1.395 59.386 58.000 -0.016 0.000 1.214 42 F CB -1.017 37.899 39.000 -0.140 0.000 0.978 42 F HN 0.075 nan 8.300 nan 0.000 0.474 43 Y N 0.046 120.550 120.300 0.340 0.000 2.053 43 Y HA -0.258 4.277 4.550 -0.026 0.000 0.277 43 Y C 2.576 178.605 175.900 0.216 0.000 1.159 43 Y CA 0.906 59.209 58.100 0.338 0.000 1.125 43 Y CB -1.515 37.122 38.460 0.295 0.000 0.969 43 Y HN 0.029 nan 8.280 nan 0.000 0.492 44 A N 0.297 123.313 122.820 0.327 0.000 1.851 44 A HA -0.213 4.092 4.320 -0.025 0.000 0.216 44 A C 2.376 180.050 177.584 0.149 0.000 1.195 44 A CA 2.150 54.304 52.037 0.195 0.000 0.622 44 A CB -1.264 17.818 19.000 0.138 0.000 0.831 44 A HN 0.461 nan 8.150 nan 0.000 0.444 45 I N -1.112 119.543 120.570 0.142 0.000 2.151 45 I HA -0.240 3.915 4.170 -0.025 0.000 0.243 45 I C 2.601 178.808 176.117 0.150 0.000 1.080 45 I CA 1.978 63.359 61.300 0.135 0.000 1.339 45 I CB -0.437 37.641 38.000 0.130 0.000 1.039 45 I HN 0.359 nan 8.210 nan 0.000 0.409 46 T N -0.856 113.789 114.554 0.151 0.000 3.118 46 T HA -0.042 4.293 4.350 -0.025 0.000 0.260 46 T C 1.597 176.199 174.700 -0.163 0.000 1.139 46 T CA 1.271 63.401 62.100 0.049 0.000 1.085 46 T CB -0.130 68.736 68.868 -0.002 0.000 0.934 46 T HN 0.327 nan 8.240 nan 0.000 0.518 47 T N 0.902 115.427 114.554 -0.048 0.000 3.033 47 T HA 0.258 4.593 4.350 -0.025 0.000 0.248 47 T C 1.763 176.499 174.700 0.059 0.000 1.040 47 T CA 0.109 62.210 62.100 0.001 0.000 1.133 47 T CB -0.082 68.883 68.868 0.161 0.000 0.895 47 T HN 0.192 nan 8.240 nan 0.000 0.465 48 L N 1.548 122.816 121.223 0.075 0.000 2.012 48 L HA -0.150 4.175 4.340 -0.025 0.000 0.210 48 L C 2.378 179.301 176.870 0.089 0.000 1.073 48 L CA 1.275 56.162 54.840 0.079 0.000 0.748 48 L CB -0.464 41.641 42.059 0.077 0.000 0.891 48 L HN 0.102 nan 8.230 nan 0.000 0.431 49 V N 0.057 120.028 119.914 0.094 0.000 2.215 49 V HA -0.281 3.824 4.120 -0.025 0.000 0.249 49 V C -0.161 176.008 176.094 0.124 0.000 1.054 49 V CA 2.407 64.775 62.300 0.112 0.000 1.012 49 V CB -2.683 29.202 31.823 0.103 0.000 0.639 49 V HN 0.376 nan 8.190 nan 0.000 0.448 50 P HA -0.265 nan 4.420 nan 0.000 0.216 50 P C 1.737 179.137 177.300 0.166 0.000 1.157 50 P CA 2.754 65.931 63.100 0.128 0.000 0.880 50 P CB -0.337 31.428 31.700 0.107 0.000 0.791 51 A N 0.067 122.972 122.820 0.141 0.000 1.859 51 A HA -0.260 4.045 4.320 -0.025 0.000 0.218 51 A C 2.352 180.072 177.584 0.226 0.000 1.209 51 A CA 2.595 54.733 52.037 0.169 0.000 0.639 51 A CB -1.801 17.266 19.000 0.112 0.000 0.835 51 A HN 0.150 nan 8.150 nan 0.000 0.450 52 I N -0.170 120.492 120.570 0.154 0.000 2.087 52 I HA -0.388 3.767 4.170 -0.025 0.000 0.240 52 I C 2.983 179.209 176.117 0.181 0.000 1.054 52 I CA 1.642 63.020 61.300 0.131 0.000 1.311 52 I CB -0.613 37.448 38.000 0.101 0.000 1.024 52 I HN 0.400 nan 8.210 nan 0.000 0.402 53 A N 0.613 123.561 122.820 0.213 0.000 1.917 53 A HA -0.288 4.017 4.320 -0.025 0.000 0.219 53 A C 2.259 180.023 177.584 0.299 0.000 1.182 53 A CA 2.101 54.299 52.037 0.268 0.000 0.633 53 A CB -1.128 18.006 19.000 0.224 0.000 0.819 53 A HN 0.535 nan 8.150 nan 0.000 0.448 54 F N 1.848 121.875 119.950 0.128 0.000 2.051 54 F HA -0.198 4.314 4.527 -0.024 0.000 0.296 54 F C 2.469 178.361 175.800 0.155 0.000 1.122 54 F CA 2.601 60.671 58.000 0.116 0.000 1.201 54 F CB -1.077 37.967 39.000 0.072 0.000 0.978 54 F HN 0.260 nan 8.300 nan 0.000 0.472 55 T N 1.128 115.630 114.554 -0.086 0.000 2.570 55 T HA -0.369 3.966 4.350 -0.025 0.000 0.266 55 T C 1.812 176.395 174.700 -0.196 0.000 1.071 55 T CA 2.169 64.131 62.100 -0.230 0.000 1.172 55 T CB -0.767 68.113 68.868 0.019 0.000 0.864 55 T HN 0.289 nan 8.240 nan 0.000 0.421 56 M N 0.245 119.833 119.600 -0.020 0.000 2.082 56 M HA -0.083 4.382 4.480 -0.025 0.000 0.258 56 M C 1.983 178.256 176.300 -0.044 0.000 1.069 56 M CA 1.493 56.798 55.300 0.007 0.000 1.102 56 M CB -0.897 31.744 32.600 0.068 0.000 1.336 56 M HN 0.286 nan 8.290 nan 0.000 0.404 57 Y N -1.018 119.209 120.300 -0.123 0.000 2.207 57 Y HA -0.234 4.301 4.550 -0.025 0.000 0.287 57 Y C 2.110 177.916 175.900 -0.158 0.000 1.156 57 Y CA 1.659 59.702 58.100 -0.095 0.000 1.182 57 Y CB -0.582 37.866 38.460 -0.019 0.000 0.979 57 Y HN 0.241 nan 8.280 nan 0.000 0.521 58 L N -0.827 120.280 121.223 -0.194 0.000 2.093 58 L HA -0.147 4.178 4.340 -0.025 0.000 0.208 58 L C 2.202 178.988 176.870 -0.141 0.000 1.085 58 L CA 1.795 56.498 54.840 -0.229 0.000 0.755 58 L CB -0.920 40.862 42.059 -0.462 0.000 0.904 58 L HN 0.020 nan 8.230 nan 0.000 0.435 59 S N -0.770 114.847 115.700 -0.138 0.000 2.383 59 S HA -0.207 4.248 4.470 -0.025 0.000 0.227 59 S C 1.925 176.474 174.600 -0.086 0.000 1.026 59 S CA 1.770 59.926 58.200 -0.073 0.000 0.981 59 S CB -0.390 62.806 63.200 -0.006 0.000 0.818 59 S HN 0.504 nan 8.310 nan 0.000 0.472 60 M N 0.748 120.256 119.600 -0.154 0.000 2.123 60 M HA 0.045 4.510 4.480 -0.025 0.000 0.263 60 M C 2.012 178.233 176.300 -0.132 0.000 1.069 60 M CA 1.047 56.217 55.300 -0.216 0.000 1.133 60 M CB -0.179 32.226 32.600 -0.325 0.000 1.356 60 M HN 0.312 nan 8.290 nan 0.000 0.415 61 L N 0.120 121.301 121.223 -0.069 0.000 2.046 61 L HA -0.141 4.184 4.340 -0.025 0.000 0.208 61 L C 1.785 178.660 176.870 0.008 0.000 1.077 61 L CA 1.830 56.676 54.840 0.009 0.000 0.747 61 L CB -0.658 41.426 42.059 0.043 0.000 0.896 61 L HN 0.253 nan 8.230 nan 0.000 0.432 62 L N 0.554 121.765 121.223 -0.021 0.000 2.131 62 L HA 0.286 4.611 4.340 -0.025 0.000 0.206 62 L C 1.389 178.251 176.870 -0.014 0.000 1.087 62 L CA 1.045 55.880 54.840 -0.009 0.000 0.767 62 L CB -1.477 40.571 42.059 -0.018 0.000 0.917 62 L HN 0.444 nan 8.230 nan 0.000 0.441 63 G N -0.241 108.528 108.800 -0.051 0.000 2.381 63 G HA2 -0.315 3.630 3.960 -0.025 0.000 0.281 63 G HA3 -0.315 3.630 3.960 -0.025 0.000 0.281 63 G C 0.011 174.854 174.900 -0.096 0.000 0.984 63 G CA 0.478 45.493 45.100 -0.140 0.000 1.339 63 G HN 0.429 nan 8.290 nan 0.000 0.485 64 Y N 0.575 120.753 120.300 -0.204 0.000 2.262 64 Y HA 0.698 5.225 4.550 -0.038 0.000 0.368 64 Y C 1.572 177.420 175.900 -0.087 0.000 1.352 64 Y CA -0.177 57.868 58.100 -0.092 0.000 1.760 64 Y CB 0.081 38.541 38.460 0.000 0.000 1.627 64 Y HN 1.900 nan 8.280 nan 0.000 0.606 65 G N 0.499 109.170 108.800 -0.215 0.000 2.728 65 G HA2 -0.166 3.779 3.960 -0.025 0.000 0.269 65 G HA3 -0.166 3.779 3.960 -0.025 0.000 0.269 65 G C -0.733 174.162 174.900 -0.009 0.000 1.334 65 G CA 0.436 45.475 45.100 -0.102 0.000 0.974 65 G HN 1.571 nan 8.290 nan 0.000 0.550 66 L N -3.433 117.777 121.223 -0.020 0.000 2.600 66 L HA 0.894 5.219 4.340 -0.025 0.000 0.257 66 L C -0.552 176.277 176.870 -0.069 0.000 1.048 66 L CA -0.506 54.322 54.840 -0.020 0.000 0.869 66 L CB 1.841 43.911 42.059 0.018 0.000 1.482 66 L HN 0.471 nan 8.230 nan 0.000 0.408 67 T N 1.712 116.230 114.554 -0.060 0.000 3.378 67 T HA 0.560 4.895 4.350 -0.025 0.000 0.359 67 T C -0.230 174.436 174.700 -0.056 0.000 1.815 67 T CA -0.162 61.888 62.100 -0.084 0.000 1.509 67 T CB -0.202 68.616 68.868 -0.084 0.000 1.049 67 T HN 0.415 nan 8.240 nan 0.000 0.705 68 M N 2.175 121.751 119.600 -0.040 0.000 2.578 68 M HA 0.619 5.084 4.480 -0.025 0.000 0.321 68 M C -0.105 176.183 176.300 -0.020 0.000 1.182 68 M CA -1.249 54.041 55.300 -0.018 0.000 0.965 68 M CB 2.232 34.835 32.600 0.005 0.000 1.694 68 M HN 0.217 nan 8.290 nan 0.000 0.461 69 V N 0.009 119.920 119.914 -0.005 0.000 2.398 69 V HA 0.500 4.605 4.120 -0.025 0.000 0.286 69 V C -2.042 174.082 176.094 0.050 0.000 1.026 69 V CA -1.095 61.213 62.300 0.013 0.000 0.868 69 V CB 0.602 32.419 31.823 -0.010 0.000 0.982 69 V HN 0.818 nan 8.190 nan 0.000 0.443 70 P HA 0.176 nan 4.420 nan 0.000 0.216 70 P C -0.203 177.196 177.300 0.166 0.000 1.156 70 P CA 0.990 64.160 63.100 0.117 0.000 0.855 70 P CB 0.245 32.043 31.700 0.164 0.000 0.786 71 F N -0.754 119.184 119.950 -0.020 0.000 3.667 71 F HA 0.498 5.009 4.527 -0.027 0.000 0.396 71 F C -0.430 175.359 175.800 -0.019 0.000 1.173 71 F CA 0.361 58.324 58.000 -0.060 0.000 1.453 71 F CB 0.688 39.609 39.000 -0.131 0.000 2.117 71 F HN 0.352 nan 8.300 nan 0.000 0.789 72 G N 2.177 110.758 108.800 -0.366 0.000 2.332 72 G HA2 0.391 4.336 3.960 -0.025 0.000 0.265 72 G HA3 0.391 4.336 3.960 -0.025 0.000 0.265 72 G C -0.187 174.616 174.900 -0.161 0.000 1.329 72 G CA -0.137 44.760 45.100 -0.339 0.000 0.949 72 G HN 1.211 nan 8.290 nan 0.000 0.476 73 G N -0.308 108.422 108.800 -0.117 0.000 3.969 73 G HA2 0.556 4.501 3.960 -0.025 0.000 0.291 73 G HA3 0.556 4.501 3.960 -0.025 0.000 0.291 73 G C -0.069 174.796 174.900 -0.058 0.000 1.016 73 G CA 0.244 45.297 45.100 -0.079 0.000 0.819 73 G HN 0.549 nan 8.290 nan 0.000 0.493 74 E N 0.636 120.816 120.200 -0.034 0.000 2.227 74 E HA 0.353 4.688 4.350 -0.025 0.000 0.268 74 E C -0.088 176.457 176.600 -0.092 0.000 0.907 74 E CA -0.642 55.745 56.400 -0.023 0.000 0.786 74 E CB 1.685 31.435 29.700 0.083 0.000 1.191 74 E HN 0.205 nan 8.360 nan 0.000 0.411 75 Q N 1.377 121.060 119.800 -0.196 0.000 2.839 75 Q HA -0.047 4.278 4.340 -0.025 0.000 0.229 75 Q C 0.737 176.378 176.000 -0.598 0.000 1.140 75 Q CA 0.395 56.011 55.803 -0.311 0.000 1.077 75 Q CB 0.278 28.839 28.738 -0.295 0.000 1.335 75 Q HN 0.603 nan 8.270 nan 0.000 0.610 76 N N -1.263 117.128 118.700 -0.515 0.000 2.239 76 N HA 0.043 4.768 4.740 -0.025 0.000 0.208 76 N C -1.894 173.309 175.510 -0.512 0.000 1.200 76 N CA -0.142 52.601 53.050 -0.511 0.000 0.895 76 N CB -0.630 37.801 38.487 -0.093 0.000 1.085 76 N HN 0.220 nan 8.380 nan 0.000 0.500 77 P HA -0.035 nan 4.420 nan 0.000 0.215 77 P C 1.719 178.484 177.300 -0.891 0.000 1.157 77 P CA 0.846 63.194 63.100 -1.253 0.000 0.863 77 P CB 0.321 31.425 31.700 -0.993 0.000 0.787 78 I N -0.858 119.358 120.570 -0.590 0.000 2.053 78 I HA -0.338 3.817 4.170 -0.025 0.000 0.236 78 I C 2.792 178.766 176.117 -0.238 0.000 1.038 78 I CA 1.943 63.021 61.300 -0.369 0.000 1.304 78 I CB -1.469 36.378 38.000 -0.256 0.000 1.023 78 I HN -0.130 nan 8.210 nan 0.000 0.395 79 Y N 0.554 120.744 120.300 -0.183 0.000 2.014 79 Y HA -0.327 4.205 4.550 -0.030 0.000 0.272 79 Y C 2.373 178.198 175.900 -0.126 0.000 1.164 79 Y CA 1.133 59.140 58.100 -0.153 0.000 1.114 79 Y CB -2.180 36.362 38.460 0.137 0.000 0.961 79 Y HN 0.544 nan 8.280 nan 0.000 0.489 80 W N 1.778 123.147 121.300 0.115 0.000 2.290 80 W HA -0.328 4.352 4.660 0.033 0.000 0.323 80 W C 2.349 178.836 176.519 -0.054 0.000 1.260 80 W CA 2.050 59.452 57.345 0.096 0.000 1.266 80 W CB -1.395 28.075 29.460 0.017 0.000 1.149 80 W HN 0.085 nan 8.180 nan 0.000 0.482 81 A N 1.591 124.454 122.820 0.072 0.000 1.873 81 A HA -0.264 4.041 4.320 -0.025 0.000 0.218 81 A C 2.217 179.640 177.584 -0.269 0.000 1.193 81 A CA 2.816 54.830 52.037 -0.037 0.000 0.629 81 A CB -1.052 17.807 19.000 -0.235 0.000 0.826 81 A HN 0.478 nan 8.150 nan 0.000 0.447 82 R N -1.570 118.590 120.500 -0.567 0.000 2.115 82 R HA -0.245 4.080 4.340 -0.025 0.000 0.239 82 R C 2.075 177.467 176.300 -1.514 0.000 1.133 82 R CA 2.096 57.452 56.100 -1.240 0.000 0.935 82 R CB -0.961 28.393 30.300 -1.576 0.000 0.853 82 R HN 0.663 nan 8.270 nan 0.000 0.433 83 Y N 0.834 120.688 120.300 -0.744 0.000 2.193 83 Y HA -0.218 4.313 4.550 -0.031 0.000 0.285 83 Y C 2.671 178.423 175.900 -0.247 0.000 1.166 83 Y CA 1.031 58.883 58.100 -0.414 0.000 1.181 83 Y CB -0.873 37.503 38.460 -0.140 0.000 0.976 83 Y HN 0.192 nan 8.280 nan 0.000 0.520 84 A N 0.057 122.873 122.820 -0.007 0.000 1.858 84 A HA -0.255 4.050 4.320 -0.025 0.000 0.216 84 A C 2.063 179.743 177.584 0.161 0.000 1.190 84 A CA 1.993 54.110 52.037 0.133 0.000 0.617 84 A CB -1.012 18.138 19.000 0.249 0.000 0.827 84 A HN 0.432 nan 8.150 nan 0.000 0.443 85 D N -0.878 119.520 120.400 -0.003 0.000 2.137 85 D HA -0.216 4.409 4.640 -0.025 0.000 0.189 85 D C 1.868 178.256 176.300 0.146 0.000 0.998 85 D CA 1.834 55.866 54.000 0.054 0.000 0.839 85 D CB -0.328 40.435 40.800 -0.062 0.000 0.962 85 D HN 0.589 nan 8.370 nan 0.000 0.446 86 W N 0.516 121.775 121.300 -0.069 0.000 2.358 86 W HA -0.071 4.579 4.660 -0.017 0.000 0.303 86 W C 2.313 178.722 176.519 -0.183 0.000 1.208 86 W CA 0.000 57.219 57.345 -0.210 0.000 1.274 86 W CB -1.685 27.555 29.460 -0.367 0.000 1.138 86 W HN 0.126 nan 8.180 nan 0.000 0.515 87 L N -0.458 120.772 121.223 0.012 0.000 2.127 87 L HA -0.190 4.135 4.340 -0.025 0.000 0.211 87 L C 2.034 178.695 176.870 -0.348 0.000 1.089 87 L CA 1.952 56.658 54.840 -0.224 0.000 0.757 87 L CB -0.882 40.956 42.059 -0.368 0.000 0.899 87 L HN -0.189 nan 8.230 nan 0.000 0.434 88 F N -1.920 118.054 119.950 0.040 0.000 2.343 88 F HA 0.040 4.524 4.527 -0.071 0.000 0.286 88 F C 2.320 178.147 175.800 0.045 0.000 1.057 88 F CA 0.992 59.016 58.000 0.041 0.000 1.365 88 F CB -1.215 37.812 39.000 0.045 0.000 1.114 88 F HN -0.167 nan 8.300 nan 0.000 0.545 89 T N 0.092 114.787 114.554 0.235 0.000 2.505 89 T HA -0.267 4.068 4.350 -0.025 0.000 0.259 89 T C 1.944 176.691 174.700 0.079 0.000 1.158 89 T CA 2.727 64.915 62.100 0.148 0.000 1.190 89 T CB -0.857 68.098 68.868 0.145 0.000 0.864 89 T HN 0.238 nan 8.240 nan 0.000 0.413 90 T N 2.726 117.279 114.554 -0.000 0.000 2.531 90 T HA -0.182 4.153 4.350 -0.025 0.000 0.261 90 T C -0.502 174.247 174.700 0.082 0.000 1.141 90 T CA 2.226 64.297 62.100 -0.049 0.000 1.176 90 T CB -1.733 66.966 68.868 -0.281 0.000 0.863 90 T HN 0.354 nan 8.240 nan 0.000 0.424 91 P HA -0.115 nan 4.420 nan 0.000 0.216 91 P C 1.653 179.018 177.300 0.108 0.000 1.167 91 P CA 1.113 64.260 63.100 0.079 0.000 0.933 91 P CB -0.304 31.429 31.700 0.056 0.000 0.793 92 L N -2.136 119.156 121.223 0.116 0.000 2.042 92 L HA -0.179 4.146 4.340 -0.025 0.000 0.210 92 L C 2.575 179.512 176.870 0.111 0.000 1.076 92 L CA 1.622 56.533 54.840 0.120 0.000 0.749 92 L CB -1.656 40.481 42.059 0.131 0.000 0.893 92 L HN -0.072 nan 8.230 nan 0.000 0.432 93 L N -1.501 119.755 121.223 0.055 0.000 2.017 93 L HA -0.214 4.111 4.340 -0.025 0.000 0.208 93 L C 2.321 179.200 176.870 0.015 0.000 1.073 93 L CA 1.394 56.167 54.840 -0.112 0.000 0.745 93 L CB -0.509 41.426 42.059 -0.207 0.000 0.894 93 L HN 0.176 nan 8.230 nan 0.000 0.432 94 L N -0.770 120.525 121.223 0.119 0.000 2.046 94 L HA -0.212 4.113 4.340 -0.025 0.000 0.208 94 L C 2.479 179.446 176.870 0.161 0.000 1.077 94 L CA 1.914 56.845 54.840 0.152 0.000 0.747 94 L CB -1.150 41.032 42.059 0.205 0.000 0.896 94 L HN 0.402 nan 8.230 nan 0.000 0.432 95 L N -0.030 121.283 121.223 0.149 0.000 1.989 95 L HA -0.243 4.082 4.340 -0.025 0.000 0.211 95 L C 2.368 179.343 176.870 0.175 0.000 1.071 95 L CA 2.270 57.193 54.840 0.137 0.000 0.749 95 L CB -0.945 41.181 42.059 0.111 0.000 0.890 95 L HN 0.334 nan 8.230 nan 0.000 0.431 96 D N -0.497 120.048 120.400 0.242 0.000 2.087 96 D HA -0.204 4.421 4.640 -0.025 0.000 0.192 96 D C 2.220 178.796 176.300 0.461 0.000 0.993 96 D CA 2.321 56.547 54.000 0.377 0.000 0.828 96 D CB -0.072 41.061 40.800 0.555 0.000 0.968 96 D HN 0.458 nan 8.370 nan 0.000 0.448 97 L N 0.811 122.309 121.223 0.458 0.000 1.990 97 L HA -0.065 4.260 4.340 -0.025 0.000 0.213 97 L C 2.622 179.699 176.870 0.344 0.000 1.072 97 L CA 2.534 57.635 54.840 0.435 0.000 0.755 97 L CB -1.622 40.682 42.059 0.408 0.000 0.889 97 L HN -0.020 nan 8.230 nan 0.000 0.432 98 A N 0.103 123.079 122.820 0.259 0.000 1.873 98 A HA -0.222 4.083 4.320 -0.025 0.000 0.218 98 A C 2.343 180.020 177.584 0.154 0.000 1.193 98 A CA 2.342 54.490 52.037 0.185 0.000 0.629 98 A CB -1.241 17.852 19.000 0.155 0.000 0.826 98 A HN 0.485 nan 8.150 nan 0.000 0.447 99 L N -0.935 120.384 121.223 0.160 0.000 2.081 99 L HA -0.183 4.142 4.340 -0.025 0.000 0.212 99 L C 2.338 179.318 176.870 0.184 0.000 1.080 99 L CA 2.058 56.960 54.840 0.103 0.000 0.754 99 L CB -0.813 41.250 42.059 0.006 0.000 0.893 99 L HN 0.452 nan 8.230 nan 0.000 0.433 100 L N -2.047 119.390 121.223 0.356 0.000 2.083 100 L HA -0.151 4.174 4.340 -0.025 0.000 0.209 100 L C 1.909 178.863 176.870 0.140 0.000 1.083 100 L CA 1.660 56.734 54.840 0.390 0.000 0.752 100 L CB -0.281 41.962 42.059 0.306 0.000 0.899 100 L HN 0.092 nan 8.230 nan 0.000 0.433 101 V N -1.951 117.990 119.914 0.045 0.000 3.064 101 V HA 0.131 4.236 4.120 -0.025 0.000 0.215 101 V C 0.085 176.149 176.094 -0.050 0.000 1.167 101 V CA -0.092 62.154 62.300 -0.092 0.000 1.286 101 V CB -0.473 31.176 31.823 -0.291 0.000 1.103 101 V HN 0.075 nan 8.190 nan 0.000 0.510 102 D N 0.767 121.144 120.400 -0.039 0.000 2.425 102 D HA 0.484 5.109 4.640 -0.025 0.000 0.247 102 D C 0.155 176.481 176.300 0.043 0.000 1.147 102 D CA 0.773 54.780 54.000 0.012 0.000 0.879 102 D CB 1.234 42.075 40.800 0.069 0.000 1.179 102 D HN 0.484 nan 8.370 nan 0.000 0.456 103 A N 3.026 125.869 122.820 0.038 0.000 2.631 103 A HA 0.132 4.437 4.320 -0.025 0.000 0.294 103 A C -0.411 177.197 177.584 0.040 0.000 1.156 103 A CA -0.510 51.548 52.037 0.034 0.000 0.963 103 A CB 0.232 19.243 19.000 0.018 0.000 1.202 103 A HN 0.382 nan 8.150 nan 0.000 0.523 104 D N 0.917 121.353 120.400 0.060 0.000 2.313 104 D HA 0.047 4.672 4.640 -0.025 0.000 0.239 104 D C 0.956 177.288 176.300 0.055 0.000 1.142 104 D CA -0.092 53.945 54.000 0.061 0.000 0.847 104 D CB 1.370 42.222 40.800 0.088 0.000 1.082 104 D HN 0.489 nan 8.370 nan 0.000 0.480 105 Q N 2.896 122.719 119.800 0.039 0.000 2.029 105 Q HA -0.206 4.119 4.340 -0.025 0.000 0.209 105 Q C 1.856 177.877 176.000 0.035 0.000 0.999 105 Q CA 2.230 58.052 55.803 0.033 0.000 0.857 105 Q CB -0.277 28.475 28.738 0.023 0.000 0.926 105 Q HN 0.675 nan 8.270 nan 0.000 0.415 106 G N -0.079 108.739 108.800 0.030 0.000 2.586 106 G HA2 -0.353 3.592 3.960 -0.025 0.000 0.218 106 G HA3 -0.353 3.592 3.960 -0.025 0.000 0.218 106 G C 1.379 176.301 174.900 0.036 0.000 1.216 106 G CA 1.784 46.898 45.100 0.024 0.000 0.786 106 G HN 0.486 nan 8.290 nan 0.000 0.583 107 T N 1.689 116.272 114.554 0.048 0.000 2.536 107 T HA -0.228 4.107 4.350 -0.025 0.000 0.263 107 T C 2.336 177.089 174.700 0.088 0.000 1.115 107 T CA 1.681 63.826 62.100 0.074 0.000 1.180 107 T CB -0.432 68.517 68.868 0.136 0.000 0.864 107 T HN 0.294 nan 8.240 nan 0.000 0.419 108 I N 0.813 121.435 120.570 0.088 0.000 2.068 108 I HA -0.220 3.935 4.170 -0.025 0.000 0.238 108 I C 2.577 178.737 176.117 0.072 0.000 1.046 108 I CA 1.461 62.812 61.300 0.085 0.000 1.306 108 I CB -0.655 37.388 38.000 0.072 0.000 1.023 108 I HN 0.177 nan 8.210 nan 0.000 0.399 109 L N 0.581 121.836 121.223 0.054 0.000 1.997 109 L HA -0.328 3.997 4.340 -0.025 0.000 0.216 109 L C 2.855 179.750 176.870 0.041 0.000 1.074 109 L CA 1.931 56.795 54.840 0.041 0.000 0.763 109 L CB -0.467 41.609 42.059 0.028 0.000 0.890 109 L HN 0.359 nan 8.230 nan 0.000 0.434 110 A N -0.137 122.710 122.820 0.045 0.000 1.873 110 A HA -0.306 3.999 4.320 -0.025 0.000 0.218 110 A C 2.232 179.863 177.584 0.078 0.000 1.193 110 A CA 2.181 54.248 52.037 0.050 0.000 0.629 110 A CB -1.042 17.996 19.000 0.063 0.000 0.826 110 A HN 0.582 nan 8.150 nan 0.000 0.447 111 L N -0.087 121.199 121.223 0.105 0.000 2.013 111 L HA -0.169 4.156 4.340 -0.025 0.000 0.212 111 L C 2.211 179.144 176.870 0.105 0.000 1.073 111 L CA 2.279 57.196 54.840 0.129 0.000 0.753 111 L CB -0.338 41.799 42.059 0.130 0.000 0.890 111 L HN 0.185 nan 8.230 nan 0.000 0.432 112 V N 0.519 120.482 119.914 0.081 0.000 2.515 112 V HA -0.125 3.980 4.120 -0.025 0.000 0.250 112 V C 2.690 178.803 176.094 0.031 0.000 1.058 112 V CA 1.549 63.886 62.300 0.062 0.000 1.064 112 V CB -1.316 30.542 31.823 0.059 0.000 0.675 112 V HN 0.675 nan 8.190 nan 0.000 0.461 113 G N -0.149 108.665 108.800 0.023 0.000 2.394 113 G HA2 -0.134 3.811 3.960 -0.025 0.000 0.214 113 G HA3 -0.134 3.811 3.960 -0.025 0.000 0.214 113 G C 1.782 176.672 174.900 -0.016 0.000 1.176 113 G CA 0.928 46.025 45.100 -0.006 0.000 0.786 113 G HN 0.571 nan 8.290 nan 0.000 0.533 114 A N 0.991 123.815 122.820 0.006 0.000 1.902 114 A HA -0.118 4.187 4.320 -0.025 0.000 0.217 114 A C 2.118 179.709 177.584 0.011 0.000 1.181 114 A CA 2.201 54.242 52.037 0.006 0.000 0.623 114 A CB -0.615 18.437 19.000 0.087 0.000 0.818 114 A HN 0.364 nan 8.150 nan 0.000 0.443 115 D N -0.240 120.182 120.400 0.036 0.000 2.092 115 D HA -0.117 4.508 4.640 -0.025 0.000 0.193 115 D C 2.098 178.373 176.300 -0.041 0.000 0.994 115 D CA 1.900 55.913 54.000 0.021 0.000 0.828 115 D CB -0.767 40.069 40.800 0.059 0.000 0.963 115 D HN 0.290 nan 8.370 nan 0.000 0.450 116 G N 1.337 110.111 108.800 -0.044 0.000 2.553 116 G HA2 -0.303 3.642 3.960 -0.025 0.000 0.218 116 G HA3 -0.303 3.642 3.960 -0.025 0.000 0.218 116 G C 1.837 176.679 174.900 -0.097 0.000 1.195 116 G CA 1.979 47.032 45.100 -0.079 0.000 0.779 116 G HN 0.510 nan 8.290 nan 0.000 0.577 117 I N -0.637 119.884 120.570 -0.082 0.000 2.394 117 I HA -0.026 4.129 4.170 -0.025 0.000 0.251 117 I C 2.426 178.482 176.117 -0.102 0.000 1.136 117 I CA 1.801 63.045 61.300 -0.093 0.000 1.425 117 I CB -0.251 37.703 38.000 -0.077 0.000 1.079 117 I HN 0.281 nan 8.210 nan 0.000 0.425 118 M N 0.947 120.492 119.600 -0.092 0.000 2.180 118 M HA -0.219 4.246 4.480 -0.025 0.000 0.260 118 M C 2.276 178.492 176.300 -0.140 0.000 1.071 118 M CA 2.377 57.609 55.300 -0.114 0.000 1.096 118 M CB -0.259 32.281 32.600 -0.099 0.000 1.276 118 M HN 0.275 nan 8.290 nan 0.000 0.426 119 I N 0.627 121.119 120.570 -0.129 0.000 2.076 119 I HA -0.210 3.945 4.170 -0.025 0.000 0.237 119 I C 2.783 178.827 176.117 -0.121 0.000 1.059 119 I CA 1.817 63.063 61.300 -0.090 0.000 1.317 119 I CB -2.526 35.432 38.000 -0.070 0.000 1.037 119 I HN 0.493 nan 8.210 nan 0.000 0.398 120 G N 0.827 109.536 108.800 -0.152 0.000 2.599 120 G HA2 -0.335 3.610 3.960 -0.025 0.000 0.219 120 G HA3 -0.335 3.610 3.960 -0.025 0.000 0.219 120 G C 1.638 176.388 174.900 -0.251 0.000 1.193 120 G CA 2.034 47.018 45.100 -0.193 0.000 0.778 120 G HN 0.393 nan 8.290 nan 0.000 0.589 121 T N 0.926 115.342 114.554 -0.230 0.000 2.788 121 T HA -0.017 4.318 4.350 -0.025 0.000 0.268 121 T C 2.460 177.001 174.700 -0.265 0.000 1.044 121 T CA 1.470 63.409 62.100 -0.268 0.000 1.139 121 T CB -0.590 68.210 68.868 -0.112 0.000 0.867 121 T HN 0.422 nan 8.240 nan 0.000 0.454 122 G N 1.710 110.372 108.800 -0.230 0.000 2.446 122 G HA2 -0.186 3.759 3.960 -0.025 0.000 0.217 122 G HA3 -0.186 3.759 3.960 -0.025 0.000 0.217 122 G C 1.528 176.228 174.900 -0.333 0.000 1.168 122 G CA 1.030 45.977 45.100 -0.255 0.000 0.771 122 G HN 0.478 nan 8.290 nan 0.000 0.551 123 L N 0.827 121.755 121.223 -0.491 0.000 2.012 123 L HA -0.062 4.263 4.340 -0.025 0.000 0.210 123 L C 2.885 179.480 176.870 -0.459 0.000 1.073 123 L CA 1.640 56.044 54.840 -0.727 0.000 0.748 123 L CB -0.533 41.221 42.059 -0.509 0.000 0.891 123 L HN 0.084 nan 8.230 nan 0.000 0.431 124 V N 0.650 120.290 119.914 -0.456 0.000 2.231 124 V HA -0.315 3.790 4.120 -0.025 0.000 0.248 124 V C 2.683 178.482 176.094 -0.492 0.000 1.054 124 V CA 2.140 64.085 62.300 -0.593 0.000 1.015 124 V CB -1.919 29.298 31.823 -1.010 0.000 0.638 124 V HN 0.667 nan 8.190 nan 0.000 0.444 125 G N -0.637 107.945 108.800 -0.363 0.000 2.440 125 G HA2 -0.242 3.703 3.960 -0.025 0.000 0.218 125 G HA3 -0.242 3.703 3.960 -0.025 0.000 0.218 125 G C 1.768 176.788 174.900 0.199 0.000 1.154 125 G CA 1.232 46.414 45.100 0.136 0.000 0.767 125 G HN 0.666 nan 8.290 nan 0.000 0.552 126 A N 0.480 123.401 122.820 0.168 0.000 1.908 126 A HA 0.070 4.375 4.320 -0.025 0.000 0.218 126 A C 2.364 179.991 177.584 0.072 0.000 1.181 126 A CA 1.434 53.586 52.037 0.192 0.000 0.627 126 A CB -0.335 18.654 19.000 -0.018 0.000 0.818 126 A HN 0.382 nan 8.150 nan 0.000 0.445 127 L N -0.948 120.266 121.223 -0.014 0.000 2.446 127 L HA 0.045 4.370 4.340 -0.025 0.000 0.219 127 L C 1.315 178.169 176.870 -0.026 0.000 1.116 127 L CA 0.204 55.043 54.840 -0.001 0.000 0.844 127 L CB -0.538 41.495 42.059 -0.044 0.000 0.970 127 L HN 0.268 nan 8.230 nan 0.000 0.457 128 T N 1.396 115.928 114.554 -0.037 0.000 2.871 128 T HA -0.086 4.249 4.350 -0.025 0.000 0.296 128 T C 1.331 175.911 174.700 -0.200 0.000 0.998 128 T CA 0.239 62.297 62.100 -0.069 0.000 1.162 128 T CB 0.559 69.450 68.868 0.038 0.000 0.947 128 T HN 0.309 nan 8.240 nan 0.000 0.536 129 K N 4.798 125.073 120.400 -0.208 0.000 2.155 129 K HA -0.027 4.278 4.320 -0.025 0.000 0.203 129 K C 0.738 177.026 176.600 -0.520 0.000 1.052 129 K CA 0.685 56.819 56.287 -0.256 0.000 0.948 129 K CB -0.120 32.289 32.500 -0.152 0.000 0.728 129 K HN 0.505 nan 8.250 nan 0.000 0.448 130 V N 2.055 121.604 119.914 -0.607 0.000 3.484 130 V HA -0.154 3.951 4.120 -0.025 0.000 0.304 130 V C 1.387 176.911 176.094 -0.949 0.000 1.116 130 V CA 0.148 62.007 62.300 -0.735 0.000 1.187 130 V CB 0.062 31.459 31.823 -0.709 0.000 1.062 130 V HN 0.207 nan 8.190 nan 0.000 0.489 131 Y N 0.492 120.467 120.300 -0.542 0.000 2.138 131 Y HA 0.003 4.540 4.550 -0.022 0.000 0.286 131 Y C 1.889 177.519 175.900 -0.450 0.000 1.115 131 Y CA 1.599 59.328 58.100 -0.620 0.000 1.105 131 Y CB -0.153 38.172 38.460 -0.225 0.000 1.004 131 Y HN 0.534 nan 8.280 nan 0.000 0.494 132 S N -0.428 115.265 115.700 -0.012 0.000 2.542 132 S HA 0.345 4.800 4.470 -0.025 0.000 0.245 132 S C -0.902 173.818 174.600 0.201 0.000 1.325 132 S CA -0.520 57.755 58.200 0.124 0.000 1.176 132 S CB -0.480 62.843 63.200 0.205 0.000 1.045 132 S HN 0.454 nan 8.310 nan 0.000 0.481 133 Y N 3.497 123.824 120.300 0.046 0.000 3.073 133 Y HA 0.313 4.846 4.550 -0.029 0.000 0.324 133 Y C 0.755 176.654 175.900 -0.002 0.000 0.936 133 Y CA -0.385 57.720 58.100 0.009 0.000 1.139 133 Y CB -0.666 37.761 38.460 -0.056 0.000 1.418 133 Y HN 0.458 nan 8.280 nan 0.000 0.560 134 R N 0.232 120.748 120.500 0.027 0.000 2.148 134 R HA 0.016 4.341 4.340 -0.025 0.000 0.227 134 R C 0.780 177.179 176.300 0.165 0.000 1.103 134 R CA 2.120 58.240 56.100 0.033 0.000 0.983 134 R CB -0.471 29.638 30.300 -0.318 0.000 0.874 134 R HN 0.304 nan 8.270 nan 0.000 0.451 135 F N -0.290 119.881 119.950 0.368 0.000 2.558 135 F HA -0.011 4.504 4.527 -0.021 0.000 0.298 135 F C 2.204 178.224 175.800 0.368 0.000 1.119 135 F CA 0.161 58.396 58.000 0.392 0.000 1.451 135 F CB -0.479 38.636 39.000 0.193 0.000 1.091 135 F HN -0.211 nan 8.300 nan 0.000 0.563 136 V N -0.648 119.463 119.914 0.329 0.000 2.270 136 V HA -0.259 3.846 4.120 -0.025 0.000 0.245 136 V C 2.020 178.150 176.094 0.060 0.000 1.043 136 V CA 1.765 64.103 62.300 0.065 0.000 1.014 136 V CB -0.385 31.317 31.823 -0.202 0.000 0.645 136 V HN 0.433 nan 8.190 nan 0.000 0.447 137 W N -1.254 120.156 121.300 0.184 0.000 2.354 137 W HA -0.220 4.438 4.660 -0.004 0.000 0.315 137 W C 2.381 178.935 176.519 0.060 0.000 1.206 137 W CA 1.242 58.640 57.345 0.089 0.000 1.290 137 W CB -0.742 28.773 29.460 0.091 0.000 1.152 137 W HN 0.429 nan 8.180 nan 0.000 0.489 138 W N 1.392 122.803 121.300 0.185 0.000 2.304 138 W HA -0.364 4.280 4.660 -0.027 0.000 0.315 138 W C 2.416 178.961 176.519 0.042 0.000 1.233 138 W CA 3.278 60.619 57.345 -0.006 0.000 1.261 138 W CB -0.812 28.725 29.460 0.127 0.000 1.150 138 W HN -0.103 nan 8.180 nan 0.000 0.494 139 A N 0.333 123.271 122.820 0.196 0.000 1.908 139 A HA -0.232 4.073 4.320 -0.025 0.000 0.218 139 A C 2.050 179.551 177.584 -0.138 0.000 1.181 139 A CA 2.235 54.260 52.037 -0.020 0.000 0.627 139 A CB -1.105 18.002 19.000 0.178 0.000 0.818 139 A HN 0.449 nan 8.150 nan 0.000 0.445 140 I N -0.080 120.468 120.570 -0.036 0.000 2.286 140 I HA -0.219 3.936 4.170 -0.025 0.000 0.248 140 I C 2.594 178.652 176.117 -0.099 0.000 1.115 140 I CA 1.419 62.702 61.300 -0.028 0.000 1.392 140 I CB -0.272 37.781 38.000 0.088 0.000 1.065 140 I HN 0.258 nan 8.210 nan 0.000 0.418 141 S N 0.151 115.753 115.700 -0.164 0.000 2.382 141 S HA -0.170 4.285 4.470 -0.025 0.000 0.228 141 S C 2.027 176.434 174.600 -0.320 0.000 1.027 141 S CA 1.881 59.930 58.200 -0.252 0.000 0.991 141 S CB -0.457 62.533 63.200 -0.351 0.000 0.823 141 S HN 0.457 nan 8.310 nan 0.000 0.469 142 T N 2.576 116.841 114.554 -0.481 0.000 2.674 142 T HA -0.069 4.266 4.350 -0.025 0.000 0.265 142 T C 2.216 176.789 174.700 -0.212 0.000 1.039 142 T CA 1.322 63.137 62.100 -0.475 0.000 1.150 142 T CB -0.630 67.793 68.868 -0.741 0.000 0.864 142 T HN 0.480 nan 8.240 nan 0.000 0.427 143 A N 1.702 124.424 122.820 -0.163 0.000 1.851 143 A HA 0.029 4.334 4.320 -0.025 0.000 0.216 143 A C 2.683 180.255 177.584 -0.020 0.000 1.195 143 A CA 2.236 54.233 52.037 -0.066 0.000 0.622 143 A CB -1.382 17.580 19.000 -0.063 0.000 0.831 143 A HN 0.521 nan 8.150 nan 0.000 0.444 144 A N -0.611 122.180 122.820 -0.049 0.000 1.873 144 A HA -0.245 4.060 4.320 -0.025 0.000 0.218 144 A C 2.340 179.951 177.584 0.045 0.000 1.193 144 A CA 2.376 54.407 52.037 -0.010 0.000 0.629 144 A CB -0.687 18.280 19.000 -0.054 0.000 0.826 144 A HN 0.696 nan 8.150 nan 0.000 0.447 145 M N -0.708 118.886 119.600 -0.009 0.000 2.073 145 M HA -0.169 4.296 4.480 -0.025 0.000 0.258 145 M C 2.114 178.460 176.300 0.076 0.000 1.070 145 M CA 2.116 57.437 55.300 0.035 0.000 1.103 145 M CB -0.255 32.334 32.600 -0.019 0.000 1.321 145 M HN 0.429 nan 8.290 nan 0.000 0.405 146 L N -0.163 121.093 121.223 0.054 0.000 1.990 146 L HA -0.291 4.034 4.340 -0.025 0.000 0.213 146 L C 2.318 179.232 176.870 0.073 0.000 1.072 146 L CA 2.255 57.142 54.840 0.078 0.000 0.755 146 L CB -1.416 40.697 42.059 0.089 0.000 0.889 146 L HN 0.446 nan 8.230 nan 0.000 0.432 147 Y N 0.598 120.884 120.300 -0.022 0.000 2.114 147 Y HA -0.301 4.234 4.550 -0.025 0.000 0.282 147 Y C 2.654 178.539 175.900 -0.024 0.000 1.165 147 Y CA 2.302 60.377 58.100 -0.042 0.000 1.148 147 Y CB -0.307 38.116 38.460 -0.060 0.000 0.972 147 Y HN 0.184 nan 8.280 nan 0.000 0.504 148 I N -1.011 119.625 120.570 0.110 0.000 2.118 148 I HA -0.380 3.776 4.170 -0.025 0.000 0.241 148 I C 2.136 178.221 176.117 -0.053 0.000 1.070 148 I CA 1.339 62.685 61.300 0.077 0.000 1.327 148 I CB -0.604 37.508 38.000 0.187 0.000 1.034 148 I HN 0.208 nan 8.210 nan 0.000 0.405 149 L N -0.467 120.704 121.223 -0.088 0.000 2.012 149 L HA -0.254 4.071 4.340 -0.025 0.000 0.210 149 L C 2.459 178.896 176.870 -0.721 0.000 1.073 149 L CA 1.914 56.619 54.840 -0.226 0.000 0.748 149 L CB -1.070 40.940 42.059 -0.083 0.000 0.891 149 L HN 0.155 nan 8.230 nan 0.000 0.431 150 Y N -0.684 118.977 120.300 -1.065 0.000 2.165 150 Y HA -0.247 4.288 4.550 -0.026 0.000 0.286 150 Y C 2.479 177.925 175.900 -0.757 0.000 1.155 150 Y CA 1.662 58.849 58.100 -1.521 0.000 1.164 150 Y CB -0.268 37.695 38.460 -0.829 0.000 0.978 150 Y HN -0.076 nan 8.280 nan 0.000 0.513 151 V N -0.691 119.031 119.914 -0.321 0.000 2.515 151 V HA -0.271 3.834 4.120 -0.025 0.000 0.250 151 V C 2.133 178.296 176.094 0.114 0.000 1.058 151 V CA 1.377 63.625 62.300 -0.087 0.000 1.064 151 V CB -0.662 31.070 31.823 -0.152 0.000 0.675 151 V HN 0.289 nan 8.190 nan 0.000 0.461 152 L N -1.028 120.204 121.223 0.016 0.000 2.156 152 L HA -0.019 4.306 4.340 -0.025 0.000 0.208 152 L C 2.196 179.254 176.870 0.313 0.000 1.095 152 L CA 1.680 56.617 54.840 0.162 0.000 0.770 152 L CB -0.675 41.423 42.059 0.065 0.000 0.914 152 L HN 0.226 nan 8.230 nan 0.000 0.439 153 F N -1.081 118.949 119.950 0.134 0.000 2.069 153 F HA -0.272 4.242 4.527 -0.023 0.000 0.298 153 F C 2.438 178.362 175.800 0.207 0.000 1.113 153 F CA 0.951 59.020 58.000 0.115 0.000 1.214 153 F CB -1.750 37.227 39.000 -0.038 0.000 0.978 153 F HN 0.108 nan 8.300 nan 0.000 0.474 154 F N 1.324 121.424 119.950 0.251 0.000 2.069 154 F HA -0.051 4.460 4.527 -0.026 0.000 0.298 154 F C 2.418 178.284 175.800 0.111 0.000 1.113 154 F CA 1.604 59.695 58.000 0.152 0.000 1.214 154 F CB -1.084 37.966 39.000 0.084 0.000 0.978 154 F HN -0.003 nan 8.300 nan 0.000 0.474 155 G N 0.369 109.128 108.800 -0.070 0.000 2.631 155 G HA2 -0.414 3.531 3.960 -0.025 0.000 0.219 155 G HA3 -0.414 3.531 3.960 -0.025 0.000 0.219 155 G C 1.651 176.342 174.900 -0.349 0.000 1.214 155 G CA 1.250 46.211 45.100 -0.231 0.000 0.785 155 G HN 0.504 nan 8.290 nan 0.000 0.596 156 F N 1.980 121.855 119.950 -0.125 0.000 2.026 156 F HA -0.144 4.367 4.527 -0.026 0.000 0.296 156 F C 2.964 178.652 175.800 -0.186 0.000 1.133 156 F CA 2.530 60.471 58.000 -0.099 0.000 1.188 156 F CB -0.932 38.257 39.000 0.315 0.000 0.968 156 F HN 0.168 nan 8.300 nan 0.000 0.476 157 T N -0.478 113.985 114.554 -0.151 0.000 2.564 157 T HA -0.313 4.022 4.350 -0.025 0.000 0.264 157 T C 1.264 175.721 174.700 -0.404 0.000 1.100 157 T CA 1.686 63.641 62.100 -0.240 0.000 1.171 157 T CB -0.934 67.949 68.868 0.026 0.000 0.863 157 T HN 0.269 nan 8.240 nan 0.000 0.430 158 S N 1.565 116.946 115.700 -0.531 0.000 2.503 158 S HA 0.152 4.607 4.470 -0.025 0.000 0.317 158 S C 1.065 175.380 174.600 -0.476 0.000 1.162 158 S CA -0.323 57.565 58.200 -0.519 0.000 1.124 158 S CB 0.229 62.936 63.200 -0.823 0.000 1.207 158 S HN 0.395 nan 8.310 nan 0.000 0.538 159 K N 4.817 124.990 120.400 -0.378 0.000 1.995 159 K HA 0.163 4.468 4.320 -0.025 0.000 0.207 159 K C 1.361 177.818 176.600 -0.239 0.000 1.041 159 K CA 1.033 57.115 56.287 -0.342 0.000 0.942 159 K CB -0.505 31.815 32.500 -0.301 0.000 0.731 159 K HN 0.826 nan 8.250 nan 0.000 0.439 160 A N 0.945 123.660 122.820 -0.176 0.000 5.668 160 A HA -0.308 3.997 4.320 -0.025 0.000 0.317 160 A C -0.302 177.221 177.584 -0.101 0.000 1.826 160 A CA 1.521 53.489 52.037 -0.115 0.000 0.735 160 A CB -1.692 17.250 19.000 -0.097 0.000 1.336 160 A HN 0.592 nan 8.150 nan 0.000 0.396 161 E N 0.688 120.843 120.200 -0.075 0.000 2.757 161 E HA 0.341 4.676 4.350 -0.025 0.000 0.238 161 E C 0.211 176.769 176.600 -0.069 0.000 1.057 161 E CA 1.184 57.550 56.400 -0.057 0.000 0.952 161 E CB -0.114 29.564 29.700 -0.037 0.000 0.934 161 E HN 1.088 nan 8.360 nan 0.000 0.518 162 S N 2.541 118.203 115.700 -0.062 0.000 2.540 162 S HA 0.622 5.077 4.470 -0.025 0.000 0.275 162 S C 0.035 174.611 174.600 -0.040 0.000 1.123 162 S CA -0.998 57.165 58.200 -0.062 0.000 0.907 162 S CB 1.457 64.605 63.200 -0.087 0.000 1.081 162 S HN 0.329 nan 8.310 nan 0.000 0.476 163 M N 1.224 120.806 119.600 -0.030 0.000 2.262 163 M HA 0.427 4.891 4.480 -0.025 0.000 0.206 163 M C 0.748 177.035 176.300 -0.021 0.000 1.517 163 M CA -0.588 54.700 55.300 -0.019 0.000 1.827 163 M CB -0.069 32.526 32.600 -0.007 0.000 1.077 163 M HN 0.619 nan 8.290 nan 0.000 0.878 164 R N 1.004 121.494 120.500 -0.018 0.000 2.801 164 R HA 0.054 4.379 4.340 -0.025 0.000 0.273 164 R C -1.661 174.627 176.300 -0.019 0.000 1.080 164 R CA -0.985 55.105 56.100 -0.017 0.000 1.197 164 R CB -0.431 29.859 30.300 -0.017 0.000 1.109 164 R HN 0.335 nan 8.270 nan 0.000 0.535 165 P HA -0.053 nan 4.420 nan 0.000 0.221 165 P C 0.323 177.621 177.300 -0.003 0.000 1.155 165 P CA 1.043 64.139 63.100 -0.008 0.000 0.812 165 P CB 0.275 31.972 31.700 -0.004 0.000 0.801 166 E N 0.531 120.724 120.200 -0.011 0.000 2.114 166 E HA -0.177 4.158 4.350 -0.025 0.000 0.199 166 E C 2.078 178.667 176.600 -0.019 0.000 1.008 166 E CA 1.761 58.150 56.400 -0.017 0.000 0.810 166 E CB -1.525 28.157 29.700 -0.030 0.000 0.739 166 E HN 0.243 nan 8.360 nan 0.000 0.456 167 V N -1.540 118.358 119.914 -0.027 0.000 2.407 167 V HA -0.189 3.916 4.120 -0.025 0.000 0.248 167 V C 2.152 178.271 176.094 0.043 0.000 1.055 167 V CA 1.832 64.116 62.300 -0.026 0.000 1.049 167 V CB -1.074 30.723 31.823 -0.044 0.000 0.662 167 V HN 0.238 nan 8.190 nan 0.000 0.455 168 A N 0.261 123.107 122.820 0.043 0.000 1.877 168 A HA -0.198 4.107 4.320 -0.025 0.000 0.216 168 A C 2.594 180.282 177.584 0.173 0.000 1.186 168 A CA 2.529 54.627 52.037 0.102 0.000 0.620 168 A CB -1.160 17.871 19.000 0.052 0.000 0.822 168 A HN 0.630 nan 8.150 nan 0.000 0.443 169 S N -1.181 114.576 115.700 0.095 0.000 2.355 169 S HA -0.140 4.315 4.470 -0.025 0.000 0.222 169 S C 2.116 176.746 174.600 0.050 0.000 1.031 169 S CA 2.174 60.415 58.200 0.068 0.000 0.993 169 S CB -0.659 62.559 63.200 0.029 0.000 0.859 169 S HN 0.619 nan 8.310 nan 0.000 0.453 170 T N 1.522 116.094 114.554 0.030 0.000 2.665 170 T HA -0.125 4.210 4.350 -0.025 0.000 0.268 170 T C 1.362 176.068 174.700 0.011 0.000 1.035 170 T CA 1.739 63.830 62.100 -0.015 0.000 1.151 170 T CB -0.645 68.180 68.868 -0.071 0.000 0.862 170 T HN 0.541 nan 8.240 nan 0.000 0.438 171 F N 2.153 122.084 119.950 -0.032 0.000 2.095 171 F HA -0.087 4.425 4.527 -0.026 0.000 0.298 171 F C 2.401 178.213 175.800 0.019 0.000 1.104 171 F CA 1.582 59.589 58.000 0.011 0.000 1.232 171 F CB -0.212 38.821 39.000 0.055 0.000 0.987 171 F HN -0.061 nan 8.300 nan 0.000 0.475 172 K N 0.119 120.576 120.400 0.095 0.000 2.044 172 K HA -0.211 4.094 4.320 -0.025 0.000 0.210 172 K C 2.213 178.701 176.600 -0.186 0.000 1.049 172 K CA 1.895 58.154 56.287 -0.048 0.000 0.927 172 K CB -0.816 31.711 32.500 0.045 0.000 0.713 172 K HN 0.332 nan 8.250 nan 0.000 0.443 173 V N 1.483 121.321 119.914 -0.126 0.000 2.453 173 V HA -0.181 3.924 4.120 -0.025 0.000 0.247 173 V C 2.307 178.306 176.094 -0.158 0.000 1.048 173 V CA 1.267 63.495 62.300 -0.120 0.000 1.049 173 V CB -0.149 31.632 31.823 -0.069 0.000 0.672 173 V HN 0.390 nan 8.190 nan 0.000 0.457 174 L N 0.830 121.935 121.223 -0.195 0.000 2.042 174 L HA -0.229 4.096 4.340 -0.025 0.000 0.210 174 L C 2.883 179.572 176.870 -0.302 0.000 1.076 174 L CA 2.512 57.242 54.840 -0.183 0.000 0.749 174 L CB -0.437 41.522 42.059 -0.167 0.000 0.893 174 L HN 0.480 nan 8.230 nan 0.000 0.432 175 R N -0.894 119.287 120.500 -0.531 0.000 2.092 175 R HA -0.134 4.191 4.340 -0.025 0.000 0.231 175 R C 1.847 177.953 176.300 -0.322 0.000 1.119 175 R CA 1.583 57.364 56.100 -0.532 0.000 0.970 175 R CB -0.790 29.093 30.300 -0.694 0.000 0.864 175 R HN 0.361 nan 8.270 nan 0.000 0.440 176 N N 1.245 119.787 118.700 -0.263 0.000 2.039 176 N HA -0.111 4.614 4.740 -0.025 0.000 0.193 176 N C 2.039 177.469 175.510 -0.134 0.000 1.044 176 N CA 1.609 54.554 53.050 -0.174 0.000 0.847 176 N CB -0.629 37.769 38.487 -0.148 0.000 1.030 176 N HN 0.047 nan 8.380 nan 0.000 0.422 177 V N 1.474 121.317 119.914 -0.118 0.000 2.231 177 V HA -0.277 3.828 4.120 -0.025 0.000 0.248 177 V C 2.347 178.383 176.094 -0.098 0.000 1.054 177 V CA 2.096 64.358 62.300 -0.064 0.000 1.015 177 V CB -1.192 30.622 31.823 -0.014 0.000 0.638 177 V HN 0.352 nan 8.190 nan 0.000 0.444 178 T N 0.115 114.533 114.554 -0.226 0.000 2.544 178 T HA -0.253 4.082 4.350 -0.025 0.000 0.264 178 T C 1.894 176.337 174.700 -0.429 0.000 1.096 178 T CA 2.200 63.970 62.100 -0.551 0.000 1.181 178 T CB -0.457 67.971 68.868 -0.734 0.000 0.864 178 T HN 0.232 nan 8.240 nan 0.000 0.415 179 V N 0.987 120.743 119.914 -0.265 0.000 2.220 179 V HA -0.232 3.873 4.120 -0.025 0.000 0.250 179 V C 2.611 178.722 176.094 0.028 0.000 1.056 179 V CA 1.967 64.218 62.300 -0.082 0.000 1.016 179 V CB -0.973 30.815 31.823 -0.059 0.000 0.639 179 V HN 0.327 nan 8.190 nan 0.000 0.446 180 V N -0.445 119.468 119.914 -0.003 0.000 2.218 180 V HA -0.327 3.778 4.120 -0.025 0.000 0.251 180 V C 2.377 178.509 176.094 0.063 0.000 1.057 180 V CA 2.356 64.670 62.300 0.024 0.000 1.022 180 V CB -0.703 31.116 31.823 -0.006 0.000 0.645 180 V HN 0.400 nan 8.190 nan 0.000 0.451 181 L N -1.496 119.778 121.223 0.084 0.000 1.997 181 L HA -0.235 4.090 4.340 -0.025 0.000 0.216 181 L C 2.369 179.331 176.870 0.152 0.000 1.074 181 L CA 2.435 57.323 54.840 0.079 0.000 0.763 181 L CB -1.461 40.729 42.059 0.218 0.000 0.890 181 L HN 0.532 nan 8.230 nan 0.000 0.434 182 W N -0.116 121.220 121.300 0.060 0.000 2.468 182 W HA -0.076 4.572 4.660 -0.019 0.000 0.262 182 W C 2.760 179.355 176.519 0.127 0.000 1.241 182 W CA 0.785 58.249 57.345 0.199 0.000 1.232 182 W CB -1.071 28.448 29.460 0.098 0.000 1.124 182 W HN 0.115 nan 8.180 nan 0.000 0.597 183 S N -0.301 115.554 115.700 0.259 0.000 2.421 183 S HA 0.081 4.536 4.470 -0.025 0.000 0.224 183 S C 2.121 176.819 174.600 0.163 0.000 1.035 183 S CA 0.821 59.130 58.200 0.183 0.000 0.953 183 S CB -0.666 62.615 63.200 0.135 0.000 0.810 183 S HN 0.165 nan 8.310 nan 0.000 0.497 184 A N 1.258 124.131 122.820 0.088 0.000 1.883 184 A HA -0.139 4.166 4.320 -0.025 0.000 0.217 184 A C 1.771 179.418 177.584 0.106 0.000 1.186 184 A CA 1.591 53.645 52.037 0.029 0.000 0.624 184 A CB -1.121 17.824 19.000 -0.091 0.000 0.822 184 A HN 0.457 nan 8.150 nan 0.000 0.444 185 Y N 0.528 120.914 120.300 0.144 0.000 1.956 185 Y HA -0.227 4.312 4.550 -0.019 0.000 0.258 185 Y C 0.174 176.304 175.900 0.383 0.000 1.152 185 Y CA 2.438 60.624 58.100 0.143 0.000 1.093 185 Y CB -1.896 36.383 38.460 -0.302 0.000 0.945 185 Y HN 0.293 nan 8.280 nan 0.000 0.488 186 P HA -0.173 nan 4.420 nan 0.000 0.216 186 P C 1.959 179.634 177.300 0.625 0.000 1.153 186 P CA 2.128 65.548 63.100 0.534 0.000 0.858 186 P CB -0.206 31.684 31.700 0.318 0.000 0.789 187 V N 0.175 120.338 119.914 0.415 0.000 2.261 187 V HA -0.212 3.893 4.120 -0.025 0.000 0.246 187 V C 2.829 179.068 176.094 0.242 0.000 1.047 187 V CA 1.884 64.368 62.300 0.307 0.000 1.015 187 V CB -1.226 30.713 31.823 0.194 0.000 0.642 187 V HN -0.068 nan 8.190 nan 0.000 0.446 188 V N -1.303 118.732 119.914 0.202 0.000 2.287 188 V HA -0.331 3.774 4.120 -0.025 0.000 0.248 188 V C 1.973 178.030 176.094 -0.062 0.000 1.053 188 V CA 2.530 64.813 62.300 -0.029 0.000 1.027 188 V CB -0.813 30.899 31.823 -0.185 0.000 0.646 188 V HN 0.770 nan 8.190 nan 0.000 0.447 189 W N 0.478 121.833 121.300 0.092 0.000 2.311 189 W HA -0.303 4.338 4.660 -0.031 0.000 0.326 189 W C 2.369 178.953 176.519 0.108 0.000 1.239 189 W CA 2.330 59.834 57.345 0.265 0.000 1.258 189 W CB -0.587 29.271 29.460 0.664 0.000 1.165 189 W HN 0.227 nan 8.180 nan 0.000 0.466 190 L N 1.079 122.666 121.223 0.607 0.000 1.963 190 L HA -0.281 4.044 4.340 -0.025 0.000 0.220 190 L C 2.260 179.149 176.870 0.032 0.000 1.076 190 L CA 2.463 57.433 54.840 0.216 0.000 0.772 190 L CB -1.474 40.543 42.059 -0.070 0.000 0.892 190 L HN 0.255 nan 8.230 nan 0.000 0.435 191 I N -0.761 119.814 120.570 0.009 0.000 2.127 191 I HA -0.201 3.954 4.170 -0.025 0.000 0.241 191 I C 1.854 177.910 176.117 -0.102 0.000 1.075 191 I CA 1.426 62.696 61.300 -0.050 0.000 1.334 191 I CB -0.825 37.150 38.000 -0.041 0.000 1.040 191 I HN 0.527 nan 8.210 nan 0.000 0.405 192 G N -1.769 106.930 108.800 -0.170 0.000 3.329 192 G HA2 0.204 4.149 3.960 -0.025 0.000 0.180 192 G HA3 0.204 4.149 3.960 -0.025 0.000 0.180 192 G C 0.790 175.509 174.900 -0.302 0.000 1.640 192 G CA 0.533 45.500 45.100 -0.222 0.000 1.018 192 G HN 0.260 nan 8.290 nan 0.000 0.581 193 S N -0.167 115.324 115.700 -0.348 0.000 2.729 193 S HA -0.237 4.218 4.470 -0.025 0.000 0.537 193 S C 1.413 175.700 174.600 -0.523 0.000 0.916 193 S CA 2.106 60.059 58.200 -0.412 0.000 3.387 193 S CB -0.623 62.313 63.200 -0.439 0.000 2.354 193 S HN 0.593 nan 8.310 nan 0.000 0.564 194 E N 1.449 121.166 120.200 -0.805 0.000 2.496 194 E HA 0.321 4.656 4.350 -0.025 0.000 0.202 194 E C 0.823 176.891 176.600 -0.886 0.000 1.021 194 E CA 0.402 56.316 56.400 -0.810 0.000 1.015 194 E CB 0.364 29.554 29.700 -0.849 0.000 1.102 194 E HN 0.510 nan 8.360 nan 0.000 0.452 195 G N 0.399 108.815 108.800 -0.639 0.000 2.766 195 G HA2 0.285 4.230 3.960 -0.025 0.000 0.206 195 G HA3 0.285 4.230 3.960 -0.025 0.000 0.206 195 G C 1.087 176.040 174.900 0.088 0.000 2.072 195 G CA 0.627 45.563 45.100 -0.272 0.000 0.798 195 G HN 0.248 nan 8.290 nan 0.000 0.703 196 A N -1.423 121.467 122.820 0.117 0.000 1.909 196 A HA 0.506 4.811 4.320 -0.025 0.000 0.210 196 A C 1.642 179.243 177.584 0.029 0.000 1.273 196 A CA 1.744 53.862 52.037 0.135 0.000 0.654 196 A CB -0.334 18.697 19.000 0.051 0.000 0.945 196 A HN 2.123 nan 8.150 nan 0.000 0.471 197 G N -0.548 108.227 108.800 -0.042 0.000 2.455 197 G HA2 -0.101 3.844 3.960 -0.025 0.000 0.169 197 G HA3 -0.101 3.844 3.960 -0.025 0.000 0.169 197 G C 0.367 175.231 174.900 -0.060 0.000 1.074 197 G CA 0.090 45.146 45.100 -0.073 0.000 0.796 197 G HN 0.199 nan 8.290 nan 0.000 0.489 198 I N -0.081 120.452 120.570 -0.062 0.000 2.353 198 I HA 0.006 4.161 4.170 -0.025 0.000 0.248 198 I C 1.965 178.046 176.117 -0.061 0.000 1.119 198 I CA 1.767 63.034 61.300 -0.055 0.000 1.417 198 I CB -1.017 36.952 38.000 -0.052 0.000 1.078 198 I HN 0.536 nan 8.210 nan 0.000 0.421 199 V N -1.183 118.683 119.914 -0.081 0.000 2.644 199 V HA 0.335 4.440 4.120 -0.025 0.000 0.295 199 V C -1.397 174.651 176.094 -0.077 0.000 1.053 199 V CA -1.338 60.912 62.300 -0.084 0.000 0.987 199 V CB 0.716 32.471 31.823 -0.113 0.000 1.006 199 V HN -0.070 nan 8.190 nan 0.000 0.472 200 P HA -0.079 nan 4.420 nan 0.000 0.203 200 P C 0.941 178.210 177.300 -0.052 0.000 0.967 200 P CA 1.626 64.697 63.100 -0.048 0.000 0.946 200 P CB 0.211 31.894 31.700 -0.029 0.000 0.690 201 L N -3.975 117.224 121.223 -0.040 0.000 1.906 201 L HA 0.148 4.473 4.340 -0.025 0.000 0.169 201 L C 1.711 178.569 176.870 -0.020 0.000 1.261 201 L CA 0.103 54.926 54.840 -0.028 0.000 1.110 201 L CB -0.656 41.396 42.059 -0.011 0.000 2.318 201 L HN -0.165 nan 8.230 nan 0.000 0.489 202 N N 2.105 120.828 118.700 0.038 0.000 2.058 202 N HA -0.268 4.457 4.740 -0.025 0.000 0.200 202 N C 1.730 177.105 175.510 -0.224 0.000 1.033 202 N CA 2.320 55.448 53.050 0.130 0.000 0.880 202 N CB -0.608 38.056 38.487 0.295 0.000 1.069 202 N HN 0.319 nan 8.380 nan 0.000 0.461 203 I N 2.327 122.767 120.570 -0.216 0.000 2.121 203 I HA -0.330 3.825 4.170 -0.025 0.000 0.243 203 I C 2.813 178.746 176.117 -0.307 0.000 1.047 203 I CA 1.682 62.809 61.300 -0.289 0.000 1.308 203 I CB -1.678 36.216 38.000 -0.177 0.000 1.015 203 I HN 0.455 nan 8.210 nan 0.000 0.410 204 E N 1.096 121.150 120.200 -0.242 0.000 2.048 204 E HA -0.280 4.055 4.350 -0.025 0.000 0.202 204 E C 1.970 178.472 176.600 -0.163 0.000 1.021 204 E CA 2.612 58.852 56.400 -0.267 0.000 0.825 204 E CB -0.770 28.814 29.700 -0.192 0.000 0.756 204 E HN 0.463 nan 8.360 nan 0.000 0.454 205 T N 1.700 116.184 114.554 -0.117 0.000 2.684 205 T HA -0.170 4.165 4.350 -0.025 0.000 0.267 205 T C 1.889 176.493 174.700 -0.159 0.000 1.036 205 T CA 1.496 63.574 62.100 -0.036 0.000 1.148 205 T CB -0.430 68.475 68.868 0.063 0.000 0.863 205 T HN 0.176 nan 8.240 nan 0.000 0.436 206 L N 0.724 121.566 121.223 -0.634 0.000 1.994 206 L HA -0.012 4.313 4.340 -0.025 0.000 0.208 206 L C 2.132 178.866 176.870 -0.227 0.000 1.071 206 L CA 1.658 56.088 54.840 -0.683 0.000 0.745 206 L CB -0.963 40.291 42.059 -1.341 0.000 0.892 206 L HN 0.096 nan 8.230 nan 0.000 0.431 207 L N -1.157 119.948 121.223 -0.197 0.000 1.970 207 L HA -0.213 4.112 4.340 -0.025 0.000 0.212 207 L C 2.415 179.365 176.870 0.134 0.000 1.071 207 L CA 1.794 56.594 54.840 -0.068 0.000 0.751 207 L CB -1.228 40.743 42.059 -0.146 0.000 0.889 207 L HN 0.180 nan 8.230 nan 0.000 0.432 208 F N -1.007 118.958 119.950 0.026 0.000 2.126 208 F HA -0.267 4.246 4.527 -0.022 0.000 0.299 208 F C 2.531 178.478 175.800 0.245 0.000 1.096 208 F CA 1.305 59.408 58.000 0.171 0.000 1.255 208 F CB -0.826 38.348 39.000 0.289 0.000 0.997 208 F HN 0.153 nan 8.300 nan 0.000 0.479 209 M N -0.303 119.540 119.600 0.404 0.000 2.086 209 M HA -0.154 4.311 4.480 -0.025 0.000 0.261 209 M C 2.181 178.641 176.300 0.268 0.000 1.067 209 M CA 1.373 56.923 55.300 0.417 0.000 1.116 209 M CB -0.778 32.078 32.600 0.428 0.000 1.348 209 M HN -0.018 nan 8.290 nan 0.000 0.407 210 V N 1.628 121.643 119.914 0.168 0.000 2.231 210 V HA -0.345 3.760 4.120 -0.025 0.000 0.250 210 V C 2.602 178.748 176.094 0.087 0.000 1.058 210 V CA 1.875 64.234 62.300 0.100 0.000 1.022 210 V CB -1.002 30.846 31.823 0.041 0.000 0.640 210 V HN 0.407 nan 8.190 nan 0.000 0.445 211 L N -0.121 121.132 121.223 0.049 0.000 1.989 211 L HA -0.197 4.128 4.340 -0.025 0.000 0.211 211 L C 2.179 179.115 176.870 0.109 0.000 1.071 211 L CA 2.031 56.829 54.840 -0.069 0.000 0.749 211 L CB -1.324 40.456 42.059 -0.466 0.000 0.890 211 L HN 0.350 nan 8.230 nan 0.000 0.431 212 D N -0.648 119.906 120.400 0.257 0.000 2.242 212 D HA -0.227 4.398 4.640 -0.025 0.000 0.193 212 D C 2.400 178.831 176.300 0.217 0.000 1.005 212 D CA 1.737 55.938 54.000 0.334 0.000 0.856 212 D CB -0.740 40.345 40.800 0.476 0.000 1.001 212 D HN 0.101 nan 8.370 nan 0.000 0.452 213 V N 0.552 120.559 119.914 0.155 0.000 2.324 213 V HA -0.287 3.818 4.120 -0.025 0.000 0.250 213 V C 2.466 178.627 176.094 0.112 0.000 1.060 213 V CA 2.299 64.654 62.300 0.092 0.000 1.042 213 V CB -0.424 31.429 31.823 0.050 0.000 0.650 213 V HN 0.164 nan 8.190 nan 0.000 0.450 214 S N -0.393 115.375 115.700 0.113 0.000 2.356 214 S HA -0.176 4.279 4.470 -0.025 0.000 0.223 214 S C 2.097 176.784 174.600 0.143 0.000 1.032 214 S CA 1.488 59.752 58.200 0.106 0.000 1.005 214 S CB -0.516 62.730 63.200 0.076 0.000 0.867 214 S HN 0.758 nan 8.310 nan 0.000 0.449 215 A N 1.525 124.452 122.820 0.178 0.000 1.855 215 A HA -0.091 4.214 4.320 -0.025 0.000 0.215 215 A C 2.091 179.816 177.584 0.236 0.000 1.191 215 A CA 1.509 53.688 52.037 0.238 0.000 0.613 215 A CB -0.468 18.738 19.000 0.344 0.000 0.829 215 A HN 0.399 nan 8.150 nan 0.000 0.442 216 K N -0.905 119.617 120.400 0.203 0.000 2.001 216 K HA -0.022 4.283 4.320 -0.025 0.000 0.208 216 K C 1.950 178.679 176.600 0.215 0.000 1.048 216 K CA 1.366 57.767 56.287 0.190 0.000 0.932 216 K CB -0.383 32.210 32.500 0.155 0.000 0.715 216 K HN 0.220 nan 8.250 nan 0.000 0.437 217 V N 0.509 120.527 119.914 0.173 0.000 2.453 217 V HA -0.123 3.982 4.120 -0.025 0.000 0.247 217 V C 2.131 178.335 176.094 0.183 0.000 1.048 217 V CA 2.097 64.497 62.300 0.166 0.000 1.049 217 V CB -0.317 31.578 31.823 0.120 0.000 0.672 217 V HN 0.551 nan 8.190 nan 0.000 0.457 218 G N -0.641 108.263 108.800 0.174 0.000 2.453 218 G HA2 -0.342 3.603 3.960 -0.025 0.000 0.215 218 G HA3 -0.342 3.603 3.960 -0.025 0.000 0.215 218 G C 1.549 176.566 174.900 0.195 0.000 1.201 218 G CA 1.164 46.358 45.100 0.157 0.000 0.784 218 G HN 0.526 nan 8.290 nan 0.000 0.545 219 F N 2.590 122.583 119.950 0.071 0.000 2.126 219 F HA 0.027 4.541 4.527 -0.022 0.000 0.299 219 F C 2.489 178.331 175.800 0.070 0.000 1.096 219 F CA 1.568 59.602 58.000 0.055 0.000 1.255 219 F CB -0.601 38.434 39.000 0.059 0.000 0.997 219 F HN 0.109 nan 8.300 nan 0.000 0.479 220 G N 0.830 109.791 108.800 0.270 0.000 2.440 220 G HA2 -0.293 3.652 3.960 -0.025 0.000 0.218 220 G HA3 -0.293 3.652 3.960 -0.025 0.000 0.218 220 G C 1.605 176.674 174.900 0.282 0.000 1.154 220 G CA 1.117 46.282 45.100 0.109 0.000 0.767 220 G HN 0.421 nan 8.290 nan 0.000 0.552 221 L N 0.407 121.784 121.223 0.258 0.000 2.141 221 L HA 0.184 4.509 4.340 -0.025 0.000 0.209 221 L C 2.706 179.636 176.870 0.101 0.000 1.094 221 L CA 0.978 55.952 54.840 0.222 0.000 0.763 221 L CB -0.202 41.949 42.059 0.153 0.000 0.908 221 L HN 0.236 nan 8.230 nan 0.000 0.437 222 I N -1.763 118.813 120.570 0.010 0.000 2.315 222 I HA -0.264 3.891 4.170 -0.025 0.000 0.248 222 I C 2.088 178.123 176.117 -0.137 0.000 1.117 222 I CA 0.713 61.970 61.300 -0.071 0.000 1.404 222 I CB -0.107 37.833 38.000 -0.100 0.000 1.071 222 I HN 0.205 nan 8.210 nan 0.000 0.419 223 L N 0.293 121.389 121.223 -0.210 0.000 2.240 223 L HA -0.106 4.219 4.340 -0.025 0.000 0.211 223 L C 2.048 178.904 176.870 -0.023 0.000 1.106 223 L CA 1.251 55.943 54.840 -0.246 0.000 0.793 223 L CB -0.436 41.366 42.059 -0.427 0.000 0.927 223 L HN 0.225 nan 8.230 nan 0.000 0.446 224 L N -0.380 120.934 121.223 0.153 0.000 2.072 224 L HA -0.170 4.155 4.340 -0.025 0.000 0.205 224 L C 2.506 179.418 176.870 0.068 0.000 1.079 224 L CA 1.721 56.681 54.840 0.198 0.000 0.752 224 L CB -0.881 41.332 42.059 0.257 0.000 0.906 224 L HN 0.392 nan 8.230 nan 0.000 0.436 225 R N -0.295 120.224 120.500 0.030 0.000 2.066 225 R HA -0.165 4.160 4.340 -0.025 0.000 0.232 225 R C 2.449 178.728 176.300 -0.036 0.000 1.131 225 R CA 1.788 57.888 56.100 -0.001 0.000 0.955 225 R CB -0.366 29.928 30.300 -0.010 0.000 0.851 225 R HN 0.465 nan 8.270 nan 0.000 0.432 226 S N 0.526 116.177 115.700 -0.082 0.000 2.354 226 S HA -0.068 4.387 4.470 -0.025 0.000 0.219 226 S C 0.810 175.332 174.600 -0.129 0.000 1.035 226 S CA 0.691 58.813 58.200 -0.131 0.000 1.037 226 S CB -0.154 62.910 63.200 -0.227 0.000 0.956 226 S HN 0.266 nan 8.310 nan 0.000 0.428 227 R N 2.300 122.707 120.500 -0.155 0.000 2.498 227 R HA 0.443 4.768 4.340 -0.025 0.000 0.334 227 R C -0.049 176.236 176.300 -0.026 0.000 1.106 227 R CA 0.654 56.672 56.100 -0.138 0.000 0.995 227 R CB -0.835 29.311 30.300 -0.256 0.000 0.989 227 R HN 0.482 nan 8.270 nan 0.000 0.455 228 A N 0.000 122.807 122.820 -0.021 0.000 2.254 228 A HA 0.000 4.305 4.320 -0.025 0.000 0.244 228 A CA 0.000 nan 52.037 nan 0.000 0.836 228 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 228 A HN 0.000 nan 8.150 nan 0.000 0.486