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 2bfp_1_A DATA FIRST_RESID 6 DATA SEQUENCE VPVALVTGAA KRLGRSIAEG LHAEGYAVCL HYHRSAAEAN ALSATLNARR DATA SEQUENCE PNSAITVQAD LSNVATAPXX XXXXXAPVTL FTRCAELVAA CYTHWGRCDV DATA SEQUENCE LVNNASSFYP TPLLRNXXXX XXXXXGDREA METATADLFG SNAIAPYFLI DATA SEQUENCE KAFAHRVAGT PAKHRGTNYS IINMVDAMTN QPLLGYTIYT MAKGALEGLT DATA SEQUENCE RSAALELAPL QIRVNGVGPG LSVLVDDMPP AVWEGHRSKV PLYQRDSSAA DATA SEQUENCE EVSDVVIFLC SSKAKYITGT CVKVDGGYSL TRA 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 175.918 176.094 -0.293 0.000 1.182 6 V CA 0.000 62.153 62.300 -0.245 0.000 1.235 6 V CB 0.000 31.689 31.823 -0.224 0.000 1.184 7 P HA 0.491 nan 4.420 nan 0.000 0.274 7 P C -0.748 176.413 177.300 -0.231 0.000 1.231 7 P CA -0.151 62.746 63.100 -0.340 0.000 0.790 7 P CB 1.828 33.204 31.700 -0.540 0.000 0.951 8 V N 1.349 121.220 119.914 -0.072 0.000 2.459 8 V HA 0.627 4.747 4.120 0.001 0.000 0.295 8 V C 0.251 176.444 176.094 0.165 0.000 1.029 8 V CA -0.653 61.618 62.300 -0.047 0.000 0.874 8 V CB 1.327 33.101 31.823 -0.081 0.000 0.985 8 V HN 0.838 nan 8.190 nan 0.000 0.438 9 A N 4.776 127.678 122.820 0.137 0.000 2.342 9 A HA 0.853 5.174 4.320 0.001 0.000 0.323 9 A C -1.135 176.525 177.584 0.126 0.000 1.125 9 A CA -0.554 51.537 52.037 0.090 0.000 0.785 9 A CB 1.356 20.279 19.000 -0.129 0.000 1.221 9 A HN 0.843 nan 8.150 nan 0.000 0.463 10 L N 3.523 124.838 121.223 0.154 0.000 2.280 10 L HA 0.684 5.024 4.340 0.001 0.000 0.287 10 L C -1.108 175.830 176.870 0.113 0.000 1.023 10 L CA -0.168 54.773 54.840 0.168 0.000 0.819 10 L CB 1.380 43.560 42.059 0.202 0.000 1.212 10 L HN 0.352 nan 8.230 nan 0.000 0.420 11 V N 4.157 124.142 119.914 0.120 0.000 2.350 11 V HA 0.443 4.563 4.120 0.001 0.000 0.285 11 V C 0.388 176.568 176.094 0.143 0.000 1.014 11 V CA -0.361 61.996 62.300 0.095 0.000 0.831 11 V CB 1.467 33.338 31.823 0.079 0.000 1.000 11 V HN 0.893 nan 8.190 nan 0.000 0.433 12 T N 0.918 115.532 114.554 0.100 0.000 2.913 12 T HA 0.507 4.857 4.350 0.001 0.000 0.297 12 T C 1.061 175.910 174.700 0.249 0.000 1.029 12 T CA 0.362 62.546 62.100 0.140 0.000 1.104 12 T CB 1.308 70.106 68.868 -0.117 0.000 0.964 12 T HN 1.894 nan 8.240 nan 0.000 0.532 13 G N 1.180 110.259 108.800 0.464 0.000 2.366 13 G HA2 -0.035 3.925 3.960 0.001 0.000 0.299 13 G HA3 -0.035 3.925 3.960 0.001 0.000 0.299 13 G C 0.731 175.746 174.900 0.192 0.000 1.020 13 G CA 0.035 45.308 45.100 0.289 0.000 1.026 13 G HN 1.531 nan 8.290 nan 0.000 0.512 14 A N -0.819 122.118 122.820 0.195 0.000 2.251 14 A HA 0.647 4.968 4.320 0.001 0.000 0.209 14 A C 2.490 180.130 177.584 0.093 0.000 1.187 14 A CA 1.385 53.502 52.037 0.132 0.000 0.823 14 A CB -0.185 18.898 19.000 0.139 0.000 0.846 14 A HN 1.773 nan 8.150 nan 0.000 0.486 15 A N 0.517 123.394 122.820 0.094 0.000 1.933 15 A HA 0.049 4.369 4.320 0.001 0.000 0.218 15 A C 1.269 178.870 177.584 0.030 0.000 1.175 15 A CA 1.527 53.589 52.037 0.043 0.000 0.628 15 A CB -0.115 18.902 19.000 0.029 0.000 0.814 15 A HN 0.632 nan 8.150 nan 0.000 0.444 16 K N -3.667 116.761 120.400 0.047 0.000 2.367 16 K HA 0.641 4.962 4.320 0.001 0.000 0.272 16 K C 0.031 176.657 176.600 0.043 0.000 1.046 16 K CA -0.916 55.393 56.287 0.036 0.000 0.895 16 K CB 1.264 33.783 32.500 0.032 0.000 1.512 16 K HN 0.077 nan 8.250 nan 0.000 0.433 17 R N -0.650 119.872 120.500 0.036 0.000 3.772 17 R HA -0.287 4.053 4.340 0.001 0.000 0.480 17 R C 1.692 178.013 176.300 0.035 0.000 0.241 17 R CA 1.766 57.888 56.100 0.037 0.000 1.508 17 R CB -1.876 28.449 30.300 0.041 0.000 0.956 17 R HN 0.609 nan 8.270 nan 0.000 0.583 18 L N -0.081 121.162 121.223 0.035 0.000 2.017 18 L HA -0.140 4.200 4.340 0.001 0.000 0.208 18 L C 2.589 179.480 176.870 0.036 0.000 1.073 18 L CA 1.987 56.846 54.840 0.031 0.000 0.745 18 L CB -1.038 41.036 42.059 0.024 0.000 0.894 18 L HN 0.870 nan 8.230 nan 0.000 0.432 19 G N -0.274 108.554 108.800 0.047 0.000 2.440 19 G HA2 -0.300 3.661 3.960 0.001 0.000 0.218 19 G HA3 -0.300 3.661 3.960 0.001 0.000 0.218 19 G C 1.793 176.723 174.900 0.051 0.000 1.154 19 G CA 0.637 45.771 45.100 0.057 0.000 0.767 19 G HN 0.225 nan 8.290 nan 0.000 0.552 20 R N 0.261 120.789 120.500 0.046 0.000 2.083 20 R HA -0.091 4.250 4.340 0.001 0.000 0.237 20 R C 2.741 179.059 176.300 0.029 0.000 1.137 20 R CA 1.827 57.948 56.100 0.035 0.000 0.951 20 R CB -0.683 29.632 30.300 0.026 0.000 0.851 20 R HN 0.374 nan 8.270 nan 0.000 0.434 21 S N 0.256 115.973 115.700 0.029 0.000 2.382 21 S HA -0.078 4.392 4.470 0.001 0.000 0.228 21 S C 1.991 176.608 174.600 0.028 0.000 1.027 21 S CA 1.086 59.302 58.200 0.027 0.000 0.991 21 S CB -0.134 63.083 63.200 0.027 0.000 0.823 21 S HN 0.330 nan 8.310 nan 0.000 0.469 22 I N 1.285 121.870 120.570 0.025 0.000 2.252 22 I HA -0.153 4.017 4.170 0.001 0.000 0.245 22 I C 2.706 178.829 176.117 0.010 0.000 1.102 22 I CA 1.122 62.429 61.300 0.012 0.000 1.385 22 I CB -0.455 37.550 38.000 0.008 0.000 1.064 22 I HN 0.342 nan 8.210 nan 0.000 0.414 23 A N 0.335 123.171 122.820 0.027 0.000 1.902 23 A HA -0.219 4.102 4.320 0.001 0.000 0.217 23 A C 2.194 179.817 177.584 0.064 0.000 1.181 23 A CA 1.651 53.713 52.037 0.042 0.000 0.623 23 A CB -0.540 18.491 19.000 0.052 0.000 0.818 23 A HN 0.427 nan 8.150 nan 0.000 0.443 24 E N -0.715 119.515 120.200 0.049 0.000 2.072 24 E HA -0.093 4.257 4.350 0.001 0.000 0.191 24 E C 2.166 178.826 176.600 0.101 0.000 0.985 24 E CA 0.792 57.230 56.400 0.063 0.000 0.801 24 E CB -0.363 29.357 29.700 0.034 0.000 0.750 24 E HN 0.600 nan 8.360 nan 0.000 0.452 25 G N 1.081 109.921 108.800 0.066 0.000 2.418 25 G HA2 -0.231 3.729 3.960 0.001 0.000 0.217 25 G HA3 -0.231 3.729 3.960 0.001 0.000 0.217 25 G C 1.569 176.510 174.900 0.069 0.000 1.158 25 G CA 0.447 45.585 45.100 0.063 0.000 0.771 25 G HN 0.078 nan 8.290 nan 0.000 0.545 26 L N -0.562 120.679 121.223 0.029 0.000 2.056 26 L HA -0.088 4.253 4.340 0.001 0.000 0.207 26 L C 2.666 179.632 176.870 0.160 0.000 1.078 26 L CA 1.187 56.016 54.840 -0.019 0.000 0.749 26 L CB -0.510 41.397 42.059 -0.253 0.000 0.901 26 L HN 0.302 nan 8.230 nan 0.000 0.433 27 H N 0.390 119.498 119.070 0.063 0.000 2.353 27 H HA -0.159 4.397 4.556 0.001 0.000 0.300 27 H C 2.075 177.444 175.328 0.068 0.000 1.090 27 H CA 1.635 57.726 56.048 0.072 0.000 1.327 27 H CB 0.357 30.146 29.762 0.045 0.000 1.383 27 H HN 0.337 nan 8.280 nan 0.000 0.508 28 A N 0.867 123.775 122.820 0.148 0.000 2.067 28 A HA -0.095 4.225 4.320 0.001 0.000 0.219 28 A C 2.064 179.670 177.584 0.038 0.000 1.158 28 A CA 1.156 53.245 52.037 0.087 0.000 0.661 28 A CB -0.084 18.974 19.000 0.098 0.000 0.801 28 A HN 0.369 nan 8.150 nan 0.000 0.452 29 E N -1.338 118.907 120.200 0.075 0.000 2.489 29 E HA 0.172 4.522 4.350 0.001 0.000 0.193 29 E C 1.227 177.826 176.600 -0.002 0.000 1.057 29 E CA 0.724 57.173 56.400 0.081 0.000 0.866 29 E CB 0.060 29.874 29.700 0.190 0.000 0.916 29 E HN 0.775 nan 8.360 nan 0.000 0.500 30 G N 0.486 109.243 108.800 -0.072 0.000 2.184 30 G HA2 -0.245 3.715 3.960 0.001 0.000 0.206 30 G HA3 -0.245 3.715 3.960 0.001 0.000 0.206 30 G C -0.157 174.588 174.900 -0.258 0.000 0.995 30 G CA -0.375 44.605 45.100 -0.200 0.000 0.651 30 G HN 0.186 nan 8.290 nan 0.000 0.511 31 Y N 1.298 121.470 120.300 -0.214 0.000 2.304 31 Y HA 0.562 5.113 4.550 0.001 0.000 0.327 31 Y C 0.976 176.713 175.900 -0.272 0.000 1.209 31 Y CA 0.388 58.361 58.100 -0.211 0.000 1.299 31 Y CB 1.241 39.628 38.460 -0.122 0.000 1.249 31 Y HN 0.422 nan 8.280 nan 0.000 0.519 32 A N 2.734 125.403 122.820 -0.252 0.000 2.331 32 A HA 0.638 4.959 4.320 0.001 0.000 0.283 32 A C -1.035 176.356 177.584 -0.321 0.000 1.142 32 A CA -0.539 51.200 52.037 -0.495 0.000 0.812 32 A CB 0.251 18.439 19.000 -1.353 0.000 1.074 32 A HN 0.520 nan 8.150 nan 0.000 0.497 33 V N 1.939 121.827 119.914 -0.044 0.000 2.487 33 V HA 0.293 4.413 4.120 0.001 0.000 0.298 33 V C -0.147 176.139 176.094 0.320 0.000 1.028 33 V CA -0.736 61.642 62.300 0.131 0.000 0.860 33 V CB 1.290 33.207 31.823 0.157 0.000 0.991 33 V HN 1.014 nan 8.190 nan 0.000 0.427 34 C N 7.533 127.042 119.300 0.348 0.000 2.281 34 C HA 0.574 5.034 4.460 0.001 0.000 0.336 34 C C 0.182 175.316 174.990 0.241 0.000 1.217 34 C CA -0.610 58.619 59.018 0.351 0.000 1.730 34 C CB -1.457 26.497 27.740 0.357 0.000 2.338 34 C HN 0.802 nan 8.230 nan 0.000 0.521 35 L N 8.146 129.498 121.223 0.214 0.000 2.268 35 L HA 0.341 4.681 4.340 0.001 0.000 0.289 35 L C 0.880 177.900 176.870 0.250 0.000 1.064 35 L CA -0.009 54.950 54.840 0.198 0.000 0.824 35 L CB -0.136 42.010 42.059 0.145 0.000 1.202 35 L HN 0.723 nan 8.230 nan 0.000 0.433 36 H N 4.733 123.902 119.070 0.165 0.000 2.511 36 H HA 0.378 4.934 4.556 0.001 0.000 0.346 36 H C -1.350 174.113 175.328 0.225 0.000 1.128 36 H CA -0.277 55.859 56.048 0.146 0.000 1.342 36 H CB 1.462 31.272 29.762 0.080 0.000 1.470 36 H HN 0.556 nan 8.280 nan 0.000 0.546 37 Y N 1.603 121.402 120.300 -0.835 0.000 2.638 37 Y HA 0.261 4.811 4.550 0.001 0.000 0.335 37 Y C 0.003 175.618 175.900 -0.475 0.000 1.155 37 Y CA -0.914 56.894 58.100 -0.488 0.000 1.046 37 Y CB 1.001 39.360 38.460 -0.169 0.000 1.303 37 Y HN 0.725 nan 8.280 nan 0.000 0.460 38 H N 0.808 119.777 119.070 -0.170 0.000 2.311 38 H HA 0.432 4.988 4.556 0.001 0.000 0.289 38 H C 0.715 176.092 175.328 0.082 0.000 1.022 38 H CA 0.145 56.130 56.048 -0.104 0.000 1.416 38 H CB 0.738 30.529 29.762 0.049 0.000 1.480 38 H HN 0.785 nan 8.280 nan 0.000 0.609 39 R N 0.159 120.638 120.500 -0.034 0.000 2.365 39 R HA 0.220 4.560 4.340 0.001 0.000 0.223 39 R C 0.239 176.568 176.300 0.048 0.000 0.899 39 R CA 0.065 56.117 56.100 -0.080 0.000 1.059 39 R CB 0.882 31.074 30.300 -0.181 0.000 1.086 39 R HN -0.011 nan 8.270 nan 0.000 0.522 40 S N 1.198 116.966 115.700 0.114 0.000 3.266 40 S HA 0.229 4.699 4.470 0.001 0.000 0.209 40 S C 0.989 175.455 174.600 -0.222 0.000 1.409 40 S CA -0.276 57.919 58.200 -0.009 0.000 1.179 40 S CB 0.990 64.199 63.200 0.014 0.000 1.218 40 S HN 0.350 nan 8.310 nan 0.000 0.514 41 A N 2.172 124.824 122.820 -0.279 0.000 1.883 41 A HA -0.059 4.262 4.320 0.001 0.000 0.217 41 A C 2.338 179.683 177.584 -0.399 0.000 1.186 41 A CA 1.812 53.483 52.037 -0.609 0.000 0.624 41 A CB -0.963 17.899 19.000 -0.230 0.000 0.822 41 A HN 0.691 nan 8.150 nan 0.000 0.444 42 A N -0.400 122.295 122.820 -0.208 0.000 1.902 42 A HA -0.155 4.165 4.320 0.001 0.000 0.217 42 A C 1.903 179.403 177.584 -0.141 0.000 1.181 42 A CA 2.018 53.969 52.037 -0.143 0.000 0.623 42 A CB -0.526 18.422 19.000 -0.087 0.000 0.818 42 A HN 0.534 nan 8.150 nan 0.000 0.443 43 E N -0.014 120.105 120.200 -0.135 0.000 2.072 43 E HA 0.010 4.360 4.350 0.001 0.000 0.191 43 E C 2.266 178.793 176.600 -0.122 0.000 0.985 43 E CA 1.284 57.624 56.400 -0.100 0.000 0.801 43 E CB -0.430 29.232 29.700 -0.063 0.000 0.750 43 E HN 0.577 nan 8.360 nan 0.000 0.452 44 A N 1.392 124.086 122.820 -0.210 0.000 1.877 44 A HA -0.221 4.099 4.320 0.001 0.000 0.216 44 A C 1.854 179.338 177.584 -0.166 0.000 1.186 44 A CA 1.708 53.622 52.037 -0.205 0.000 0.620 44 A CB -0.586 18.171 19.000 -0.406 0.000 0.822 44 A HN 0.158 nan 8.150 nan 0.000 0.443 45 N N 0.564 119.135 118.700 -0.215 0.000 2.166 45 N HA -0.113 4.627 4.740 0.001 0.000 0.186 45 N C 1.863 177.323 175.510 -0.084 0.000 1.019 45 N CA 1.573 54.544 53.050 -0.132 0.000 0.856 45 N CB -0.621 37.786 38.487 -0.133 0.000 0.993 45 N HN 0.485 nan 8.380 nan 0.000 0.426 46 A N 1.132 123.902 122.820 -0.084 0.000 1.902 46 A HA -0.080 4.240 4.320 0.001 0.000 0.217 46 A C 2.242 179.795 177.584 -0.051 0.000 1.181 46 A CA 0.936 52.938 52.037 -0.058 0.000 0.623 46 A CB -0.679 18.289 19.000 -0.054 0.000 0.818 46 A HN 0.234 nan 8.150 nan 0.000 0.443 47 L N -0.289 120.902 121.223 -0.055 0.000 2.046 47 L HA -0.091 4.249 4.340 0.001 0.000 0.208 47 L C 2.545 179.384 176.870 -0.052 0.000 1.077 47 L CA 2.580 57.391 54.840 -0.048 0.000 0.747 47 L CB -0.843 41.194 42.059 -0.035 0.000 0.896 47 L HN 0.326 nan 8.230 nan 0.000 0.432 48 S N -0.742 114.936 115.700 -0.037 0.000 2.359 48 S HA -0.205 4.265 4.470 0.001 0.000 0.224 48 S C 2.180 176.768 174.600 -0.019 0.000 1.035 48 S CA 1.341 59.532 58.200 -0.015 0.000 1.018 48 S CB -0.553 62.645 63.200 -0.003 0.000 0.876 48 S HN 0.690 nan 8.310 nan 0.000 0.448 49 A N 0.393 123.198 122.820 -0.025 0.000 1.892 49 A HA -0.119 4.201 4.320 0.001 0.000 0.218 49 A C 2.395 179.967 177.584 -0.021 0.000 1.188 49 A CA 2.464 54.491 52.037 -0.017 0.000 0.631 49 A CB -1.641 17.346 19.000 -0.021 0.000 0.822 49 A HN 0.582 nan 8.150 nan 0.000 0.447 50 T N 0.435 114.965 114.554 -0.040 0.000 2.708 50 T HA -0.087 4.264 4.350 0.001 0.000 0.266 50 T C 1.821 176.473 174.700 -0.081 0.000 1.037 50 T CA 1.541 63.611 62.100 -0.049 0.000 1.146 50 T CB -0.406 68.428 68.868 -0.056 0.000 0.865 50 T HN 0.392 nan 8.240 nan 0.000 0.435 51 L N 1.076 122.208 121.223 -0.153 0.000 2.046 51 L HA -0.091 4.249 4.340 0.001 0.000 0.208 51 L C 2.571 179.404 176.870 -0.062 0.000 1.077 51 L CA 1.022 55.666 54.840 -0.326 0.000 0.747 51 L CB -0.645 41.086 42.059 -0.548 0.000 0.896 51 L HN 0.219 nan 8.230 nan 0.000 0.432 52 N N 0.320 119.030 118.700 0.017 0.000 2.309 52 N HA -0.111 4.629 4.740 0.001 0.000 0.182 52 N C 1.850 177.404 175.510 0.074 0.000 1.018 52 N CA 1.379 54.482 53.050 0.089 0.000 0.876 52 N CB -0.054 38.483 38.487 0.084 0.000 0.972 52 N HN 0.317 nan 8.380 nan 0.000 0.434 53 A N 1.509 124.353 122.820 0.040 0.000 1.929 53 A HA -0.063 4.258 4.320 0.001 0.000 0.216 53 A C 2.183 179.799 177.584 0.053 0.000 1.176 53 A CA 0.865 52.925 52.037 0.038 0.000 0.628 53 A CB -0.226 18.785 19.000 0.018 0.000 0.816 53 A HN 0.237 nan 8.150 nan 0.000 0.444 54 R N -1.574 118.966 120.500 0.066 0.000 2.148 54 R HA 0.109 4.450 4.340 0.001 0.000 0.223 54 R C 0.586 176.962 176.300 0.126 0.000 1.088 54 R CA 0.871 57.030 56.100 0.098 0.000 0.985 54 R CB 0.033 30.415 30.300 0.137 0.000 0.880 54 R HN 0.321 nan 8.270 nan 0.000 0.451 55 R N 0.476 121.070 120.500 0.157 0.000 2.659 55 R HA 0.229 4.569 4.340 0.001 0.000 0.290 55 R C -2.901 173.490 176.300 0.152 0.000 1.253 55 R CA -1.792 54.392 56.100 0.139 0.000 1.010 55 R CB 1.780 32.162 30.300 0.136 0.000 1.236 55 R HN -0.155 nan 8.270 nan 0.000 0.413 56 P HA -0.005 nan 4.420 nan 0.000 0.266 56 P C -0.486 176.924 177.300 0.184 0.000 1.195 56 P CA 0.346 63.524 63.100 0.130 0.000 0.768 56 P CB 0.481 32.239 31.700 0.096 0.000 0.838 57 N N 0.994 119.833 118.700 0.232 0.000 2.721 57 N HA -0.199 4.542 4.740 0.001 0.000 0.249 57 N C 0.166 175.990 175.510 0.523 0.000 1.072 57 N CA 1.208 54.487 53.050 0.381 0.000 0.710 57 N CB -1.482 37.226 38.487 0.368 0.000 0.993 57 N HN 0.347 nan 8.380 nan 0.000 0.547 58 S N -2.351 113.585 115.700 0.393 0.000 2.554 58 S HA 0.679 5.150 4.470 0.001 0.000 0.226 58 S C 0.323 175.163 174.600 0.399 0.000 0.980 58 S CA 0.238 58.630 58.200 0.321 0.000 0.939 58 S CB 0.776 64.150 63.200 0.291 0.000 0.832 58 S HN 0.773 nan 8.310 nan 0.000 0.486 59 A N 1.327 124.444 122.820 0.496 0.000 2.566 59 A HA 0.759 5.080 4.320 0.001 0.000 0.297 59 A C -0.856 176.890 177.584 0.270 0.000 1.059 59 A CA -0.978 51.304 52.037 0.408 0.000 0.691 59 A CB 0.963 20.074 19.000 0.185 0.000 1.282 59 A HN 0.898 nan 8.150 nan 0.000 0.401 60 I N -1.144 119.552 120.570 0.209 0.000 3.174 60 I HA 0.955 5.126 4.170 0.001 0.000 0.313 60 I C -0.341 175.807 176.117 0.052 0.000 1.155 60 I CA -0.735 60.540 61.300 -0.041 0.000 0.977 60 I CB 2.516 40.271 38.000 -0.409 0.000 1.248 60 I HN 0.726 nan 8.210 nan 0.000 0.453 61 T N 0.589 115.164 114.554 0.035 0.000 2.893 61 T HA 0.838 5.188 4.350 0.001 0.000 0.291 61 T C -0.822 173.965 174.700 0.145 0.000 1.028 61 T CA -0.686 61.499 62.100 0.142 0.000 0.995 61 T CB 1.861 70.827 68.868 0.163 0.000 1.051 61 T HN 0.612 nan 8.240 nan 0.000 0.470 62 V N 2.158 122.172 119.914 0.166 0.000 2.808 62 V HA 0.533 4.653 4.120 0.001 0.000 0.308 62 V C -0.785 175.163 176.094 -0.244 0.000 1.099 62 V CA -0.909 61.411 62.300 0.033 0.000 0.920 62 V CB 1.960 33.820 31.823 0.062 0.000 1.014 62 V HN 0.996 nan 8.190 nan 0.000 0.425 63 Q N 2.456 122.006 119.800 -0.417 0.000 2.256 63 Q HA 0.830 5.170 4.340 0.001 0.000 0.257 63 Q C -0.756 175.072 176.000 -0.286 0.000 0.936 63 Q CA -0.323 54.994 55.803 -0.809 0.000 0.903 63 Q CB 1.938 30.281 28.738 -0.659 0.000 1.263 63 Q HN 1.084 nan 8.270 nan 0.000 0.440 64 A N 3.534 126.237 122.820 -0.194 0.000 2.547 64 A HA 0.257 4.577 4.320 0.001 0.000 0.298 64 A C -1.524 176.142 177.584 0.137 0.000 1.062 64 A CA -0.765 51.328 52.037 0.093 0.000 0.748 64 A CB 1.188 20.296 19.000 0.180 0.000 1.288 64 A HN 0.667 nan 8.150 nan 0.000 0.396 65 D N 2.288 122.689 120.400 0.002 0.000 2.317 65 D HA 0.359 4.999 4.640 0.001 0.000 0.252 65 D C 0.437 176.657 176.300 -0.133 0.000 1.174 65 D CA -0.017 53.793 54.000 -0.317 0.000 0.866 65 D CB 0.777 41.500 40.800 -0.128 0.000 1.127 65 D HN 0.431 nan 8.370 nan 0.000 0.467 66 L N 2.574 123.713 121.223 -0.140 0.000 2.653 66 L HA 0.101 4.442 4.340 0.001 0.000 0.231 66 L C 1.158 178.037 176.870 0.015 0.000 1.153 66 L CA -0.229 54.595 54.840 -0.026 0.000 0.933 66 L CB -0.007 42.038 42.059 -0.024 0.000 1.175 66 L HN 0.248 nan 8.230 nan 0.000 0.473 67 S N 0.550 116.240 115.700 -0.016 0.000 2.576 67 S HA 0.007 4.477 4.470 0.001 0.000 0.276 67 S C 0.717 175.367 174.600 0.083 0.000 1.339 67 S CA -0.444 57.786 58.200 0.050 0.000 1.039 67 S CB 0.566 63.793 63.200 0.045 0.000 0.902 67 S HN 0.308 nan 8.310 nan 0.000 0.516 68 N N 3.061 121.833 118.700 0.119 0.000 3.127 68 N HA 0.139 4.880 4.740 0.001 0.000 0.317 68 N C -0.493 175.075 175.510 0.098 0.000 1.242 68 N CA -0.068 53.061 53.050 0.132 0.000 1.203 68 N CB -0.831 37.745 38.487 0.148 0.000 1.462 68 N HN 0.507 nan 8.380 nan 0.000 0.546 69 V N -2.121 117.839 119.914 0.077 0.000 3.040 69 V HA 0.900 5.020 4.120 0.001 0.000 0.312 69 V C 0.003 176.124 176.094 0.045 0.000 1.115 69 V CA -1.549 60.787 62.300 0.060 0.000 0.998 69 V CB 1.217 33.075 31.823 0.059 0.000 1.042 69 V HN 0.185 nan 8.190 nan 0.000 0.433 70 A N 2.017 124.858 122.820 0.036 0.000 2.363 70 A HA 0.775 5.095 4.320 0.001 0.000 0.270 70 A C 0.548 178.148 177.584 0.026 0.000 1.121 70 A CA 0.311 52.363 52.037 0.025 0.000 0.800 70 A CB 0.157 19.169 19.000 0.021 0.000 1.052 70 A HN 1.554 nan 8.150 nan 0.000 0.493 71 T N -0.474 114.092 114.554 0.020 0.000 2.937 71 T HA 0.738 5.088 4.350 0.001 0.000 0.283 71 T C 0.269 174.979 174.700 0.017 0.000 1.012 71 T CA -0.145 61.969 62.100 0.024 0.000 0.997 71 T CB 1.273 70.156 68.868 0.025 0.000 1.136 71 T HN 1.404 nan 8.240 nan 0.000 0.551 72 A N 2.220 125.051 122.820 0.019 0.000 2.440 72 A HA 0.592 4.913 4.320 0.001 0.000 0.251 72 A C -1.496 176.094 177.584 0.009 0.000 1.089 72 A CA -1.163 50.883 52.037 0.014 0.000 0.779 72 A CB -0.941 18.069 19.000 0.016 0.000 1.022 72 A HN 0.806 nan 8.150 nan 0.000 0.492 82 P HA 0.412 nan 4.420 nan 0.000 0.269 82 P C -0.481 176.819 177.300 0.000 0.000 1.215 82 P CA -0.272 62.831 63.100 0.005 0.000 0.780 82 P CB 0.602 32.308 31.700 0.009 0.000 0.898 83 V N 1.938 121.851 119.914 -0.002 0.000 2.432 83 V HA 0.288 4.408 4.120 0.001 0.000 0.275 83 V C 0.904 176.991 176.094 -0.012 0.000 1.043 83 V CA -0.436 61.856 62.300 -0.013 0.000 0.925 83 V CB 0.842 32.654 31.823 -0.018 0.000 0.985 83 V HN 0.776 nan 8.190 nan 0.000 0.466 84 T N 2.289 116.830 114.554 -0.023 0.000 2.899 84 T HA 0.330 4.681 4.350 0.001 0.000 0.284 84 T C 1.001 175.674 174.700 -0.044 0.000 1.004 84 T CA -0.476 61.610 62.100 -0.023 0.000 1.043 84 T CB 1.195 70.052 68.868 -0.020 0.000 1.013 84 T HN 0.375 nan 8.240 nan 0.000 0.518 85 L N 1.318 122.525 121.223 -0.026 0.000 2.042 85 L HA 0.045 4.385 4.340 0.001 0.000 0.210 85 L C 2.059 178.878 176.870 -0.086 0.000 1.076 85 L CA 1.825 56.664 54.840 -0.002 0.000 0.749 85 L CB -1.474 40.651 42.059 0.111 0.000 0.893 85 L HN 0.809 nan 8.230 nan 0.000 0.432 86 F N 0.295 119.938 119.950 -0.511 0.000 2.069 86 F HA -0.240 4.287 4.527 0.001 0.000 0.298 86 F C 2.342 177.972 175.800 -0.284 0.000 1.113 86 F CA 2.283 59.853 58.000 -0.716 0.000 1.214 86 F CB -1.147 37.246 39.000 -1.012 0.000 0.978 86 F HN 0.116 nan 8.300 nan 0.000 0.474 87 T N 1.314 115.619 114.554 -0.414 0.000 2.635 87 T HA -0.224 4.126 4.350 0.001 0.000 0.267 87 T C 2.099 176.634 174.700 -0.274 0.000 1.040 87 T CA 1.927 63.790 62.100 -0.396 0.000 1.156 87 T CB -0.314 68.439 68.868 -0.191 0.000 0.863 87 T HN 0.275 nan 8.240 nan 0.000 0.430 88 R N 0.049 120.454 120.500 -0.159 0.000 2.105 88 R HA -0.084 4.256 4.340 0.001 0.000 0.239 88 R C 2.762 179.012 176.300 -0.085 0.000 1.135 88 R CA 1.418 57.466 56.100 -0.087 0.000 0.967 88 R CB -0.863 29.416 30.300 -0.035 0.000 0.861 88 R HN 0.405 nan 8.270 nan 0.000 0.442 89 C N -0.087 119.153 119.300 -0.100 0.000 2.466 89 C HA 0.007 4.467 4.460 0.001 0.000 0.278 89 C C 2.954 177.884 174.990 -0.099 0.000 1.288 89 C CA 0.669 59.661 59.018 -0.043 0.000 1.722 89 C CB -0.857 26.938 27.740 0.091 0.000 2.017 89 C HN 0.588 nan 8.230 nan 0.000 0.488 90 A N 0.402 123.052 122.820 -0.284 0.000 1.972 90 A HA -0.207 4.113 4.320 0.001 0.000 0.219 90 A C 1.985 179.487 177.584 -0.138 0.000 1.169 90 A CA 1.619 53.488 52.037 -0.280 0.000 0.635 90 A CB -0.556 18.113 19.000 -0.551 0.000 0.810 90 A HN 0.721 nan 8.150 nan 0.000 0.446 91 E N -0.292 119.831 120.200 -0.129 0.000 2.150 91 E HA -0.098 4.252 4.350 0.001 0.000 0.193 91 E C 1.878 178.478 176.600 0.001 0.000 0.985 91 E CA 0.710 57.075 56.400 -0.059 0.000 0.814 91 E CB -0.192 29.471 29.700 -0.061 0.000 0.752 91 E HN 0.620 nan 8.360 nan 0.000 0.466 92 L N 0.303 121.534 121.223 0.014 0.000 2.027 92 L HA -0.159 4.181 4.340 0.001 0.000 0.206 92 L C 2.466 179.400 176.870 0.107 0.000 1.074 92 L CA 0.880 55.759 54.840 0.064 0.000 0.745 92 L CB -0.473 41.617 42.059 0.053 0.000 0.898 92 L HN 0.080 nan 8.230 nan 0.000 0.433 93 V N 0.282 120.264 119.914 0.114 0.000 2.343 93 V HA -0.281 3.839 4.120 0.001 0.000 0.247 93 V C 2.781 179.025 176.094 0.249 0.000 1.051 93 V CA 1.778 64.197 62.300 0.197 0.000 1.036 93 V CB -0.904 31.032 31.823 0.189 0.000 0.654 93 V HN 0.480 nan 8.190 nan 0.000 0.451 94 A N 0.060 122.967 122.820 0.144 0.000 1.940 94 A HA -0.140 4.181 4.320 0.001 0.000 0.219 94 A C 2.415 180.095 177.584 0.161 0.000 1.176 94 A CA 2.031 54.153 52.037 0.142 0.000 0.631 94 A CB -0.752 18.268 19.000 0.033 0.000 0.814 94 A HN 0.595 nan 8.150 nan 0.000 0.446 95 A N -1.140 121.747 122.820 0.112 0.000 1.978 95 A HA -0.168 4.152 4.320 0.001 0.000 0.220 95 A C 2.241 179.886 177.584 0.101 0.000 1.170 95 A CA 1.697 53.781 52.037 0.078 0.000 0.636 95 A CB -1.142 17.886 19.000 0.047 0.000 0.810 95 A HN 0.615 nan 8.150 nan 0.000 0.448 96 C N -2.471 116.931 119.300 0.170 0.000 2.466 96 C HA -0.014 4.446 4.460 0.001 0.000 0.278 96 C C 2.437 177.507 174.990 0.133 0.000 1.288 96 C CA 0.752 59.891 59.018 0.202 0.000 1.722 96 C CB -1.572 26.274 27.740 0.176 0.000 2.017 96 C HN 0.719 nan 8.230 nan 0.000 0.488 97 Y N 1.127 121.501 120.300 0.123 0.000 2.263 97 Y HA -0.155 4.395 4.550 0.001 0.000 0.292 97 Y C 2.823 178.757 175.900 0.058 0.000 1.130 97 Y CA 1.881 60.034 58.100 0.088 0.000 1.179 97 Y CB -0.979 37.504 38.460 0.039 0.000 0.998 97 Y HN 0.240 nan 8.280 nan 0.000 0.532 98 T N -1.567 113.095 114.554 0.180 0.000 2.708 98 T HA -0.248 4.102 4.350 0.001 0.000 0.266 98 T C 1.551 176.257 174.700 0.011 0.000 1.037 98 T CA 2.063 64.210 62.100 0.079 0.000 1.146 98 T CB -0.400 68.502 68.868 0.055 0.000 0.865 98 T HN 0.447 nan 8.240 nan 0.000 0.435 99 H N -1.309 117.683 119.070 -0.131 0.000 2.384 99 H HA 0.050 4.607 4.556 0.001 0.000 0.300 99 H C 1.290 176.425 175.328 -0.322 0.000 1.057 99 H CA 1.225 57.066 56.048 -0.346 0.000 1.370 99 H CB 0.177 29.526 29.762 -0.688 0.000 1.417 99 H HN 0.329 nan 8.280 nan 0.000 0.527 100 W N -0.738 120.583 121.300 0.035 0.000 2.714 100 W HA 0.389 5.049 4.660 0.001 0.000 0.353 100 W C 0.960 177.440 176.519 -0.065 0.000 0.999 100 W CA 0.708 58.035 57.345 -0.030 0.000 1.629 100 W CB 0.202 29.678 29.460 0.026 0.000 1.106 100 W HN 0.448 nan 8.180 nan 0.000 0.545 101 G N 2.592 111.471 108.800 0.132 0.000 2.160 101 G HA2 -0.295 3.665 3.960 0.001 0.000 0.251 101 G HA3 -0.295 3.665 3.960 0.001 0.000 0.251 101 G C 0.192 175.071 174.900 -0.036 0.000 1.008 101 G CA 0.652 45.807 45.100 0.092 0.000 0.724 101 G HN 0.370 nan 8.290 nan 0.000 0.514 102 R N -2.727 117.568 120.500 -0.342 0.000 2.765 102 R HA 0.637 4.977 4.340 0.001 0.000 0.277 102 R C -1.544 174.316 176.300 -0.733 0.000 1.028 102 R CA -0.496 55.224 56.100 -0.634 0.000 0.860 102 R CB 0.690 30.880 30.300 -0.184 0.000 1.270 102 R HN 0.742 nan 8.270 nan 0.000 0.484 103 C N 1.991 120.938 119.300 -0.587 0.000 3.027 103 C HA 0.365 4.825 4.460 0.001 0.000 0.350 103 C C -0.040 174.978 174.990 0.047 0.000 1.042 103 C CA -0.423 58.471 59.018 -0.207 0.000 1.350 103 C CB 0.562 28.196 27.740 -0.177 0.000 1.809 103 C HN 0.942 nan 8.230 nan 0.000 0.513 104 D N 1.821 122.344 120.400 0.205 0.000 2.262 104 D HA 0.105 4.745 4.640 0.001 0.000 0.212 104 D C 0.439 177.088 176.300 0.583 0.000 0.964 104 D CA 1.066 55.269 54.000 0.339 0.000 0.875 104 D CB 0.790 41.666 40.800 0.127 0.000 0.996 104 D HN 0.380 nan 8.370 nan 0.000 0.497 105 V N 1.541 121.730 119.914 0.459 0.000 2.735 105 V HA 0.370 4.491 4.120 0.001 0.000 0.310 105 V C -0.948 175.295 176.094 0.248 0.000 1.061 105 V CA -0.882 61.586 62.300 0.280 0.000 0.913 105 V CB 2.821 34.661 31.823 0.029 0.000 1.005 105 V HN -0.033 nan 8.190 nan 0.000 0.428 106 L N 5.663 126.899 121.223 0.021 0.000 2.381 106 L HA 0.761 5.102 4.340 0.001 0.000 0.274 106 L C -0.973 175.847 176.870 -0.083 0.000 0.988 106 L CA -0.149 54.672 54.840 -0.032 0.000 0.824 106 L CB 2.026 43.960 42.059 -0.208 0.000 1.263 106 L HN 0.404 nan 8.230 nan 0.000 0.410 107 V N 5.082 124.975 119.914 -0.035 0.000 2.326 107 V HA 0.441 4.561 4.120 0.001 0.000 0.281 107 V C -0.187 175.893 176.094 -0.023 0.000 1.015 107 V CA -0.697 61.580 62.300 -0.039 0.000 0.823 107 V CB 1.108 32.913 31.823 -0.030 0.000 1.009 107 V HN 0.717 nan 8.190 nan 0.000 0.436 108 N N 3.910 122.587 118.700 -0.038 0.000 2.508 108 N HA 0.088 4.828 4.740 0.001 0.000 0.253 108 N C 0.747 176.253 175.510 -0.007 0.000 1.145 108 N CA 0.181 53.215 53.050 -0.027 0.000 0.973 108 N CB 0.799 39.264 38.487 -0.037 0.000 1.305 108 N HN 0.780 nan 8.380 nan 0.000 0.506 109 N N 1.245 119.955 118.700 0.015 0.000 2.460 109 N HA 0.067 4.808 4.740 0.001 0.000 0.193 109 N C 0.191 175.738 175.510 0.062 0.000 1.080 109 N CA -0.200 52.872 53.050 0.036 0.000 0.869 109 N CB 0.300 38.814 38.487 0.044 0.000 1.201 109 N HN 0.373 nan 8.380 nan 0.000 0.457 110 A N 0.344 123.211 122.820 0.078 0.000 2.565 110 A HA 0.409 4.730 4.320 0.001 0.000 0.237 110 A C 0.051 177.695 177.584 0.101 0.000 1.053 110 A CA 0.525 52.633 52.037 0.118 0.000 0.755 110 A CB -0.138 18.946 19.000 0.140 0.000 0.980 110 A HN 0.345 nan 8.150 nan 0.000 0.506 111 S N 1.267 117.046 115.700 0.133 0.000 2.582 111 S HA 0.512 4.982 4.470 0.001 0.000 0.287 111 S C -0.502 174.210 174.600 0.188 0.000 1.146 111 S CA -0.043 58.244 58.200 0.144 0.000 0.941 111 S CB 0.568 63.854 63.200 0.144 0.000 1.115 111 S HN 1.873 nan 8.310 nan 0.000 0.458 112 S N 3.434 119.243 115.700 0.181 0.000 2.585 112 S HA 0.833 5.303 4.470 0.001 0.000 0.277 112 S C -0.773 173.925 174.600 0.164 0.000 1.241 112 S CA -0.598 57.716 58.200 0.189 0.000 1.041 112 S CB 1.015 64.331 63.200 0.194 0.000 0.987 112 S HN 1.120 nan 8.310 nan 0.000 0.512 113 F N 3.381 123.278 119.950 -0.089 0.000 2.831 113 F HA 0.592 5.120 4.527 0.001 0.000 0.346 113 F C -1.779 173.993 175.800 -0.046 0.000 1.224 113 F CA -0.737 57.131 58.000 -0.220 0.000 1.048 113 F CB 0.863 39.715 39.000 -0.247 0.000 1.339 113 F HN 0.821 nan 8.300 nan 0.000 0.514 114 Y N 3.295 123.349 120.300 -0.410 0.000 2.702 114 Y HA 0.738 5.289 4.550 0.001 0.000 0.336 114 Y C -3.310 172.153 175.900 -0.728 0.000 1.203 114 Y CA -3.249 54.567 58.100 -0.473 0.000 1.072 114 Y CB 0.258 38.584 38.460 -0.224 0.000 1.327 114 Y HN 0.258 nan 8.280 nan 0.000 0.456 115 P HA 0.262 nan 4.420 nan 0.000 0.269 115 P C -0.386 176.729 177.300 -0.309 0.000 1.209 115 P CA -0.032 62.543 63.100 -0.874 0.000 0.776 115 P CB 0.704 32.018 31.700 -0.643 0.000 0.876 116 T N -0.733 113.657 114.554 -0.273 0.000 3.296 116 T HA 0.402 4.752 4.350 0.001 0.000 0.333 116 T C -2.813 171.838 174.700 -0.082 0.000 1.280 116 T CA -2.180 59.861 62.100 -0.098 0.000 1.558 116 T CB -0.163 68.681 68.868 -0.039 0.000 0.929 116 T HN 0.076 nan 8.240 nan 0.000 0.596 117 P HA 0.276 nan 4.420 nan 0.000 0.269 117 P C 0.831 178.121 177.300 -0.018 0.000 1.209 117 P CA -0.576 62.495 63.100 -0.049 0.000 0.776 117 P CB 0.955 32.627 31.700 -0.047 0.000 0.876 118 L N 0.985 122.207 121.223 -0.002 0.000 2.179 118 L HA 0.022 4.362 4.340 0.001 0.000 0.208 118 L C 0.698 177.571 176.870 0.005 0.000 1.096 118 L CA 1.055 55.899 54.840 0.007 0.000 0.779 118 L CB -0.239 41.829 42.059 0.014 0.000 0.922 118 L HN 0.297 nan 8.230 nan 0.000 0.443 119 L N -1.302 119.923 121.223 0.002 0.000 2.346 119 L HA 0.357 4.698 4.340 0.001 0.000 0.276 119 L C 1.143 178.011 176.870 -0.003 0.000 1.006 119 L CA -0.665 54.176 54.840 0.002 0.000 0.817 119 L CB 1.676 43.739 42.059 0.005 0.000 1.272 119 L HN 0.012 nan 8.230 nan 0.000 0.421 120 R N 1.164 121.663 120.500 -0.003 0.000 2.062 120 R HA 0.013 4.354 4.340 0.001 0.000 0.231 120 R C -0.048 176.250 176.300 -0.003 0.000 1.136 120 R CA 0.930 57.026 56.100 -0.005 0.000 0.948 120 R CB -0.499 29.799 30.300 -0.004 0.000 0.845 120 R HN 0.585 nan 8.270 nan 0.000 0.430 132 D N 0.608 121.007 120.400 -0.002 0.000 2.084 132 D HA 0.007 4.647 4.640 0.001 0.000 0.196 132 D C 2.588 178.892 176.300 0.006 0.000 0.985 132 D CA 0.880 54.880 54.000 -0.000 0.000 0.826 132 D CB 0.069 40.869 40.800 0.000 0.000 0.978 132 D HN 0.291 nan 8.370 nan 0.000 0.456 133 R N 0.447 120.952 120.500 0.008 0.000 2.075 133 R HA -0.066 4.274 4.340 0.001 0.000 0.232 133 R C 2.168 178.479 176.300 0.018 0.000 1.126 133 R CA 0.715 56.823 56.100 0.014 0.000 0.963 133 R CB -0.083 30.225 30.300 0.013 0.000 0.858 133 R HN 0.154 nan 8.270 nan 0.000 0.435 134 E N 0.787 120.996 120.200 0.015 0.000 2.110 134 E HA -0.140 4.210 4.350 0.001 0.000 0.193 134 E C 1.932 178.545 176.600 0.023 0.000 0.988 134 E CA 1.332 57.743 56.400 0.019 0.000 0.804 134 E CB -0.106 29.602 29.700 0.014 0.000 0.745 134 E HN 0.337 nan 8.360 nan 0.000 0.458 135 A N 0.486 123.314 122.820 0.013 0.000 1.898 135 A HA -0.104 4.216 4.320 0.001 0.000 0.216 135 A C 2.265 179.870 177.584 0.035 0.000 1.181 135 A CA 1.257 53.299 52.037 0.009 0.000 0.620 135 A CB -0.383 18.609 19.000 -0.013 0.000 0.819 135 A HN 0.168 nan 8.150 nan 0.000 0.442 136 M N -1.008 118.614 119.600 0.037 0.000 2.099 136 M HA -0.130 4.350 4.480 0.001 0.000 0.262 136 M C 2.145 178.487 176.300 0.070 0.000 1.067 136 M CA 1.471 56.803 55.300 0.053 0.000 1.124 136 M CB -0.244 32.380 32.600 0.040 0.000 1.353 136 M HN 0.480 nan 8.290 nan 0.000 0.410 137 E N -0.552 119.682 120.200 0.057 0.000 2.077 137 E HA -0.181 4.169 4.350 0.001 0.000 0.193 137 E C 1.903 178.552 176.600 0.082 0.000 0.989 137 E CA 1.944 58.381 56.400 0.062 0.000 0.800 137 E CB -0.076 29.651 29.700 0.045 0.000 0.746 137 E HN 0.614 nan 8.360 nan 0.000 0.452 138 T N -1.164 113.438 114.554 0.080 0.000 2.942 138 T HA 0.072 4.422 4.350 0.001 0.000 0.265 138 T C 2.084 176.874 174.700 0.151 0.000 1.062 138 T CA 0.842 63.002 62.100 0.100 0.000 1.139 138 T CB -0.046 68.868 68.868 0.076 0.000 0.883 138 T HN 0.115 nan 8.240 nan 0.000 0.468 139 A N 1.801 124.721 122.820 0.166 0.000 1.902 139 A HA -0.028 4.293 4.320 0.001 0.000 0.217 139 A C 2.608 180.316 177.584 0.208 0.000 1.181 139 A CA 2.087 54.281 52.037 0.263 0.000 0.623 139 A CB -1.509 17.650 19.000 0.264 0.000 0.818 139 A HN 0.523 nan 8.150 nan 0.000 0.443 140 T N 0.271 114.936 114.554 0.185 0.000 2.674 140 T HA -0.038 4.312 4.350 0.001 0.000 0.265 140 T C 2.247 177.111 174.700 0.272 0.000 1.039 140 T CA 1.789 64.035 62.100 0.243 0.000 1.150 140 T CB -0.478 68.505 68.868 0.192 0.000 0.864 140 T HN 0.590 nan 8.240 nan 0.000 0.427 141 A N 1.239 124.173 122.820 0.190 0.000 1.930 141 A HA -0.112 4.208 4.320 0.001 0.000 0.217 141 A C 2.098 179.787 177.584 0.174 0.000 1.175 141 A CA 2.007 54.146 52.037 0.171 0.000 0.627 141 A CB -0.719 18.354 19.000 0.121 0.000 0.815 141 A HN 0.512 nan 8.150 nan 0.000 0.443 142 D N -0.162 120.341 120.400 0.172 0.000 2.077 142 D HA -0.091 4.549 4.640 0.001 0.000 0.196 142 D C 1.882 178.260 176.300 0.129 0.000 0.986 142 D CA 1.277 55.377 54.000 0.167 0.000 0.829 142 D CB -0.240 40.704 40.800 0.241 0.000 0.983 142 D HN 0.359 nan 8.370 nan 0.000 0.453 143 L N -0.717 120.554 121.223 0.080 0.000 2.017 143 L HA -0.134 4.206 4.340 0.001 0.000 0.208 143 L C 2.390 179.216 176.870 -0.074 0.000 1.073 143 L CA 0.843 55.646 54.840 -0.063 0.000 0.745 143 L CB -0.431 41.510 42.059 -0.198 0.000 0.894 143 L HN 0.080 nan 8.230 nan 0.000 0.432 144 F N -0.003 119.963 119.950 0.027 0.000 2.206 144 F HA -0.068 4.459 4.527 0.001 0.000 0.298 144 F C 2.401 178.213 175.800 0.019 0.000 1.090 144 F CA 1.307 59.312 58.000 0.009 0.000 1.323 144 F CB -0.978 38.024 39.000 0.003 0.000 1.028 144 F HN -0.008 nan 8.300 nan 0.000 0.492 145 G N -0.713 108.221 108.800 0.223 0.000 2.404 145 G HA2 -0.258 3.702 3.960 0.001 0.000 0.215 145 G HA3 -0.258 3.702 3.960 0.001 0.000 0.215 145 G C 1.827 176.797 174.900 0.116 0.000 1.174 145 G CA 1.151 46.350 45.100 0.165 0.000 0.780 145 G HN 0.433 nan 8.290 nan 0.000 0.537 146 S N 0.961 116.715 115.700 0.090 0.000 2.355 146 S HA -0.090 4.380 4.470 0.001 0.000 0.222 146 S C 2.022 176.653 174.600 0.052 0.000 1.031 146 S CA 1.400 59.641 58.200 0.068 0.000 0.993 146 S CB -0.400 62.850 63.200 0.084 0.000 0.859 146 S HN 0.348 nan 8.310 nan 0.000 0.453 147 N N 1.514 120.234 118.700 0.033 0.000 2.416 147 N HA 0.274 5.014 4.740 0.001 0.000 0.177 147 N C 1.366 176.872 175.510 -0.005 0.000 1.036 147 N CA 1.125 54.168 53.050 -0.011 0.000 0.901 147 N CB 0.155 38.584 38.487 -0.097 0.000 0.976 147 N HN 0.659 nan 8.380 nan 0.000 0.444 148 A N 0.126 122.976 122.820 0.050 0.000 1.786 148 A HA 0.200 4.520 4.320 0.001 0.000 0.208 148 A C 1.657 179.279 177.584 0.062 0.000 1.787 148 A CA -0.139 51.939 52.037 0.068 0.000 1.125 148 A CB 0.013 19.092 19.000 0.132 0.000 1.082 148 A HN -0.048 nan 8.150 nan 0.000 0.534 149 I N 1.479 122.100 120.570 0.084 0.000 2.179 149 I HA -0.173 3.997 4.170 0.001 0.000 0.242 149 I C 2.879 179.053 176.117 0.094 0.000 1.088 149 I CA 1.859 63.172 61.300 0.022 0.000 1.357 149 I CB -1.827 36.229 38.000 0.094 0.000 1.051 149 I HN 0.349 nan 8.210 nan 0.000 0.409 150 A N 1.630 124.551 122.820 0.169 0.000 1.902 150 A HA -0.114 4.206 4.320 0.001 0.000 0.217 150 A C 0.291 177.950 177.584 0.125 0.000 1.181 150 A CA 1.676 53.834 52.037 0.201 0.000 0.623 150 A CB -2.027 17.044 19.000 0.119 0.000 0.818 150 A HN 0.296 nan 8.150 nan 0.000 0.443 151 P HA -0.193 nan 4.420 nan 0.000 0.216 151 P C 1.466 178.765 177.300 -0.001 0.000 1.150 151 P CA 1.340 64.450 63.100 0.017 0.000 0.837 151 P CB -0.192 31.511 31.700 0.005 0.000 0.786 152 Y N -0.516 119.706 120.300 -0.129 0.000 2.097 152 Y HA -0.238 4.313 4.550 0.001 0.000 0.282 152 Y C 1.989 177.786 175.900 -0.171 0.000 1.152 152 Y CA 1.675 59.638 58.100 -0.228 0.000 1.136 152 Y CB -1.098 37.114 38.460 -0.414 0.000 0.975 152 Y HN -0.191 nan 8.280 nan 0.000 0.498 153 F N -0.105 119.849 119.950 0.007 0.000 2.234 153 F HA -0.158 4.369 4.527 0.001 0.000 0.299 153 F C 2.203 178.004 175.800 0.002 0.000 1.087 153 F CA 1.146 59.166 58.000 0.034 0.000 1.340 153 F CB -0.952 38.232 39.000 0.308 0.000 1.031 153 F HN 0.091 nan 8.300 nan 0.000 0.500 154 L N -0.639 120.673 121.223 0.149 0.000 2.056 154 L HA -0.206 4.135 4.340 0.001 0.000 0.207 154 L C 2.398 179.299 176.870 0.050 0.000 1.078 154 L CA 1.139 56.034 54.840 0.092 0.000 0.749 154 L CB -0.572 41.518 42.059 0.051 0.000 0.901 154 L HN 0.076 nan 8.230 nan 0.000 0.433 155 I N -0.197 120.334 120.570 -0.066 0.000 2.226 155 I HA -0.326 3.844 4.170 0.001 0.000 0.245 155 I C 2.675 178.741 176.117 -0.085 0.000 1.100 155 I CA 1.324 62.557 61.300 -0.112 0.000 1.374 155 I CB -0.273 37.615 38.000 -0.186 0.000 1.057 155 I HN 0.262 nan 8.210 nan 0.000 0.413 156 K N 1.365 121.626 120.400 -0.232 0.000 2.009 156 K HA -0.213 4.108 4.320 0.001 0.000 0.210 156 K C 2.232 178.699 176.600 -0.222 0.000 1.049 156 K CA 1.687 57.800 56.287 -0.290 0.000 0.929 156 K CB -0.170 32.083 32.500 -0.412 0.000 0.714 156 K HN 0.270 nan 8.250 nan 0.000 0.440 157 A N 0.732 123.532 122.820 -0.034 0.000 1.908 157 A HA -0.194 4.126 4.320 0.001 0.000 0.218 157 A C 2.049 179.686 177.584 0.088 0.000 1.181 157 A CA 1.611 53.654 52.037 0.011 0.000 0.627 157 A CB -0.922 18.098 19.000 0.034 0.000 0.818 157 A HN 0.550 nan 8.150 nan 0.000 0.445 158 F N 0.974 120.919 119.950 -0.008 0.000 2.095 158 F HA -0.098 4.430 4.527 0.001 0.000 0.298 158 F C 2.518 178.314 175.800 -0.005 0.000 1.104 158 F CA 1.349 59.372 58.000 0.038 0.000 1.232 158 F CB -0.529 38.490 39.000 0.031 0.000 0.987 158 F HN 0.245 nan 8.300 nan 0.000 0.475 159 A N -0.597 122.404 122.820 0.301 0.000 1.898 159 A HA -0.197 4.124 4.320 0.001 0.000 0.216 159 A C 2.106 179.770 177.584 0.132 0.000 1.181 159 A CA 1.800 53.943 52.037 0.178 0.000 0.620 159 A CB -1.466 17.617 19.000 0.138 0.000 0.819 159 A HN 0.672 nan 8.150 nan 0.000 0.442 160 H N -1.113 117.958 119.070 0.002 0.000 2.352 160 H HA -0.112 4.444 4.556 0.001 0.000 0.299 160 H C 2.367 177.632 175.328 -0.106 0.000 1.097 160 H CA 1.011 57.041 56.048 -0.030 0.000 1.311 160 H CB 0.139 29.907 29.762 0.010 0.000 1.377 160 H HN 0.244 nan 8.280 nan 0.000 0.504 161 R N 0.503 120.975 120.500 -0.047 0.000 2.075 161 R HA -0.082 4.259 4.340 0.001 0.000 0.232 161 R C 2.462 178.635 176.300 -0.211 0.000 1.126 161 R CA 0.555 56.490 56.100 -0.276 0.000 0.963 161 R CB -0.931 29.053 30.300 -0.527 0.000 0.858 161 R HN 0.207 nan 8.270 nan 0.000 0.435 162 V N 1.238 121.031 119.914 -0.202 0.000 2.307 162 V HA -0.190 3.930 4.120 0.001 0.000 0.245 162 V C 2.487 178.523 176.094 -0.097 0.000 1.045 162 V CA 1.847 64.015 62.300 -0.220 0.000 1.024 162 V CB -0.909 30.611 31.823 -0.506 0.000 0.651 162 V HN 0.311 nan 8.190 nan 0.000 0.449 163 A N 0.486 123.265 122.820 -0.068 0.000 1.972 163 A HA -0.085 4.236 4.320 0.001 0.000 0.219 163 A C 2.283 179.845 177.584 -0.037 0.000 1.169 163 A CA 1.822 53.837 52.037 -0.037 0.000 0.635 163 A CB -0.985 17.998 19.000 -0.028 0.000 0.810 163 A HN 0.563 nan 8.150 nan 0.000 0.446 164 G N -1.405 107.361 108.800 -0.056 0.000 2.744 164 G HA2 0.219 4.180 3.960 0.001 0.000 0.211 164 G HA3 0.219 4.180 3.960 0.001 0.000 0.211 164 G C 0.526 175.411 174.900 -0.025 0.000 1.143 164 G CA 0.820 45.887 45.100 -0.055 0.000 0.788 164 G HN 0.382 nan 8.290 nan 0.000 0.534 165 T N 2.790 117.345 114.554 0.001 0.000 2.771 165 T HA 0.407 4.757 4.350 0.001 0.000 0.291 165 T C -2.506 172.250 174.700 0.093 0.000 0.954 165 T CA -1.012 61.128 62.100 0.068 0.000 1.045 165 T CB 1.895 70.838 68.868 0.124 0.000 0.917 165 T HN -0.108 nan 8.240 nan 0.000 0.484 166 P HA 0.123 nan 4.420 nan 0.000 0.264 166 P C 0.646 177.999 177.300 0.088 0.000 1.193 166 P CA -0.102 63.058 63.100 0.101 0.000 0.763 166 P CB 0.373 32.157 31.700 0.140 0.000 0.810 167 A N 5.295 128.147 122.820 0.053 0.000 1.985 167 A HA -0.306 4.014 4.320 0.001 0.000 0.223 167 A C 1.929 179.526 177.584 0.022 0.000 1.189 167 A CA 2.436 54.502 52.037 0.049 0.000 0.658 167 A CB -1.107 17.911 19.000 0.030 0.000 0.820 167 A HN 0.695 nan 8.150 nan 0.000 0.464 168 K N -2.169 118.203 120.400 -0.047 0.000 2.283 168 K HA -0.142 4.178 4.320 0.001 0.000 0.202 168 K C 1.302 177.778 176.600 -0.206 0.000 1.048 168 K CA 1.659 57.855 56.287 -0.151 0.000 0.948 168 K CB -0.250 32.106 32.500 -0.241 0.000 0.742 168 K HN 0.584 nan 8.250 nan 0.000 0.458 169 H N 0.309 119.407 119.070 0.047 0.000 2.652 169 H HA 0.257 4.813 4.556 0.001 0.000 0.274 169 H C -0.019 175.355 175.328 0.077 0.000 1.021 169 H CA -0.243 55.837 56.048 0.053 0.000 1.187 169 H CB 0.375 30.172 29.762 0.058 0.000 1.505 169 H HN 0.106 nan 8.280 nan 0.000 0.530 170 R N 0.511 121.127 120.500 0.193 0.000 2.694 170 R HA 0.250 4.591 4.340 0.001 0.000 0.268 170 R C 0.896 177.252 176.300 0.093 0.000 1.061 170 R CA 0.028 56.268 56.100 0.234 0.000 1.133 170 R CB 0.581 31.058 30.300 0.294 0.000 1.020 170 R HN 0.143 nan 8.270 nan 0.000 0.475 171 G N -0.505 108.254 108.800 -0.068 0.000 2.606 171 G HA2 0.094 4.055 3.960 0.001 0.000 0.252 171 G HA3 0.094 4.055 3.960 0.001 0.000 0.252 171 G C 0.631 175.324 174.900 -0.346 0.000 1.206 171 G CA -0.428 44.460 45.100 -0.353 0.000 0.861 171 G HN 0.685 nan 8.290 nan 0.000 0.561 172 T N -2.499 111.905 114.554 -0.251 0.000 3.105 172 T HA 0.185 4.536 4.350 0.001 0.000 0.253 172 T C 0.612 175.239 174.700 -0.121 0.000 1.047 172 T CA -0.210 61.811 62.100 -0.132 0.000 0.944 172 T CB 0.090 68.911 68.868 -0.078 0.000 1.016 172 T HN 0.394 nan 8.240 nan 0.000 0.544 173 N N 0.578 119.149 118.700 -0.215 0.000 2.700 173 N HA 0.207 4.947 4.740 0.001 0.000 0.242 173 N C -1.914 173.573 175.510 -0.039 0.000 1.541 173 N CA -0.574 52.425 53.050 -0.086 0.000 0.764 173 N CB 0.018 38.472 38.487 -0.056 0.000 1.319 173 N HN 0.210 nan 8.380 nan 0.000 0.518 174 Y N 0.488 120.865 120.300 0.130 0.000 2.335 174 Y HA 0.439 4.990 4.550 0.001 0.000 0.331 174 Y C 0.872 176.857 175.900 0.141 0.000 1.094 174 Y CA -0.047 58.186 58.100 0.222 0.000 1.253 174 Y CB 1.317 39.955 38.460 0.296 0.000 1.203 174 Y HN 0.221 nan 8.280 nan 0.000 0.508 175 S N 4.745 120.611 115.700 0.276 0.000 2.619 175 S HA 0.670 5.141 4.470 0.001 0.000 0.280 175 S C -1.241 173.317 174.600 -0.070 0.000 1.150 175 S CA -0.627 57.614 58.200 0.070 0.000 0.978 175 S CB 0.273 63.495 63.200 0.038 0.000 1.041 175 S HN 0.546 nan 8.310 nan 0.000 0.485 176 I N 5.303 125.776 120.570 -0.161 0.000 2.378 176 I HA 0.511 4.681 4.170 0.001 0.000 0.291 176 I C -0.682 175.352 176.117 -0.138 0.000 0.992 176 I CA -0.832 60.323 61.300 -0.242 0.000 1.154 176 I CB 1.603 39.378 38.000 -0.375 0.000 1.315 176 I HN 0.485 nan 8.210 nan 0.000 0.448 177 I N 5.510 126.012 120.570 -0.113 0.000 2.406 177 I HA 0.343 4.513 4.170 0.001 0.000 0.290 177 I C -0.524 175.554 176.117 -0.065 0.000 0.999 177 I CA -0.625 60.631 61.300 -0.073 0.000 1.124 177 I CB 1.546 39.514 38.000 -0.053 0.000 1.289 177 I HN 0.512 nan 8.210 nan 0.000 0.441 178 N N 6.918 125.586 118.700 -0.053 0.000 2.419 178 N HA 0.368 5.108 4.740 0.001 0.000 0.277 178 N C -0.380 175.111 175.510 -0.031 0.000 1.006 178 N CA -0.629 52.394 53.050 -0.044 0.000 0.923 178 N CB 1.882 40.342 38.487 -0.047 0.000 1.140 178 N HN 0.367 nan 8.380 nan 0.000 0.488 179 M N 2.891 122.477 119.600 -0.023 0.000 2.264 179 M HA 0.126 4.606 4.480 0.001 0.000 0.340 179 M C 0.739 177.025 176.300 -0.024 0.000 1.420 179 M CA -0.388 54.903 55.300 -0.015 0.000 1.254 179 M CB -0.435 32.164 32.600 -0.001 0.000 1.575 179 M HN 0.297 nan 8.290 nan 0.000 0.452 180 V N 0.169 120.065 119.914 -0.030 0.000 4.635 180 V HA 0.658 4.778 4.120 0.001 0.000 0.272 180 V C -0.100 175.971 176.094 -0.038 0.000 1.265 180 V CA -0.507 61.765 62.300 -0.048 0.000 0.747 180 V CB 1.053 32.846 31.823 -0.050 0.000 1.246 180 V HN 0.696 nan 8.190 nan 0.000 0.404 181 D N -1.577 118.797 120.400 -0.044 0.000 2.764 181 D HA 0.560 5.201 4.640 0.001 0.000 0.227 181 D C 0.423 176.706 176.300 -0.027 0.000 1.347 181 D CA 0.100 54.087 54.000 -0.022 0.000 0.953 181 D CB 1.787 42.589 40.800 0.003 0.000 1.476 181 D HN 0.836 nan 8.370 nan 0.000 0.585 182 A N 3.850 126.659 122.820 -0.019 0.000 2.125 182 A HA -0.108 4.212 4.320 0.001 0.000 0.219 182 A C 1.573 179.128 177.584 -0.049 0.000 1.156 182 A CA 1.061 53.083 52.037 -0.025 0.000 0.671 182 A CB -0.185 18.810 19.000 -0.008 0.000 0.794 182 A HN 0.582 nan 8.150 nan 0.000 0.459 183 M N -0.306 119.263 119.600 -0.052 0.000 2.371 183 M HA 0.023 4.503 4.480 0.001 0.000 0.246 183 M C 1.827 178.088 176.300 -0.064 0.000 1.103 183 M CA 1.319 56.560 55.300 -0.097 0.000 1.010 183 M CB -1.324 31.196 32.600 -0.133 0.000 1.457 183 M HN 0.566 nan 8.290 nan 0.000 0.486 184 T N -0.902 113.634 114.554 -0.030 0.000 2.849 184 T HA -0.115 4.235 4.350 0.001 0.000 0.270 184 T C 1.469 176.150 174.700 -0.030 0.000 1.066 184 T CA 1.357 63.447 62.100 -0.017 0.000 1.130 184 T CB -0.430 68.409 68.868 -0.048 0.000 0.864 184 T HN 0.235 nan 8.240 nan 0.000 0.481 185 N N 1.699 120.371 118.700 -0.046 0.000 2.550 185 N HA 0.021 4.762 4.740 0.001 0.000 0.186 185 N C 0.414 175.894 175.510 -0.049 0.000 1.110 185 N CA 0.535 53.559 53.050 -0.043 0.000 0.912 185 N CB -0.055 38.405 38.487 -0.045 0.000 0.968 185 N HN 0.660 nan 8.380 nan 0.000 0.448 186 Q N 0.401 120.161 119.800 -0.066 0.000 2.965 186 Q HA 0.313 4.654 4.340 0.001 0.000 0.288 186 Q C -2.534 173.432 176.000 -0.057 0.000 0.974 186 Q CA -1.609 54.148 55.803 -0.077 0.000 0.849 186 Q CB 1.453 30.109 28.738 -0.136 0.000 1.280 186 Q HN 0.051 nan 8.270 nan 0.000 0.441 187 P HA -0.123 nan 4.420 nan 0.000 0.265 187 P C -0.785 176.530 177.300 0.025 0.000 1.187 187 P CA -0.299 62.815 63.100 0.022 0.000 0.766 187 P CB 0.519 32.243 31.700 0.041 0.000 0.820 188 L N 4.567 125.816 121.223 0.045 0.000 2.361 188 L HA 0.150 4.490 4.340 0.001 0.000 0.278 188 L C -0.207 176.746 176.870 0.138 0.000 1.113 188 L CA -0.475 54.374 54.840 0.016 0.000 0.849 188 L CB -0.316 41.654 42.059 -0.148 0.000 1.155 188 L HN 0.229 nan 8.230 nan 0.000 0.452 189 L N 6.113 127.410 121.223 0.123 0.000 2.559 189 L HA 0.320 4.661 4.340 0.001 0.000 0.274 189 L C 1.227 178.232 176.870 0.224 0.000 1.205 189 L CA 1.579 56.504 54.840 0.141 0.000 0.907 189 L CB 0.274 42.391 42.059 0.096 0.000 1.153 189 L HN 0.893 nan 8.230 nan 0.000 0.490 190 G N 3.321 112.212 108.800 0.150 0.000 2.157 190 G HA2 -0.336 3.625 3.960 0.001 0.000 0.248 190 G HA3 -0.336 3.625 3.960 0.001 0.000 0.248 190 G C 0.203 175.066 174.900 -0.062 0.000 0.979 190 G CA 0.363 45.491 45.100 0.046 0.000 0.650 190 G HN 0.603 nan 8.290 nan 0.000 0.529 191 Y N 1.127 121.421 120.300 -0.009 0.000 2.751 191 Y HA 0.338 4.888 4.550 0.001 0.000 0.289 191 Y C 2.294 178.222 175.900 0.048 0.000 1.110 191 Y CA 0.411 58.504 58.100 -0.012 0.000 1.251 191 Y CB 0.069 38.526 38.460 -0.004 0.000 1.178 191 Y HN 0.184 nan 8.280 nan 0.000 0.540 192 T N 0.481 115.100 114.554 0.108 0.000 2.592 192 T HA -0.236 4.114 4.350 0.001 0.000 0.267 192 T C 2.037 176.759 174.700 0.037 0.000 1.060 192 T CA 1.859 64.005 62.100 0.076 0.000 1.167 192 T CB -0.067 68.831 68.868 0.051 0.000 0.863 192 T HN 0.285 nan 8.240 nan 0.000 0.431 193 I N 0.194 120.762 120.570 -0.004 0.000 2.208 193 I HA -0.161 4.009 4.170 0.001 0.000 0.245 193 I C 2.252 178.204 176.117 -0.275 0.000 1.097 193 I CA 1.600 62.827 61.300 -0.121 0.000 1.363 193 I CB -1.136 36.811 38.000 -0.088 0.000 1.051 193 I HN 0.338 nan 8.210 nan 0.000 0.413 194 Y N 2.177 122.350 120.300 -0.213 0.000 2.128 194 Y HA -0.279 4.271 4.550 0.001 0.000 0.284 194 Y C 2.747 178.585 175.900 -0.103 0.000 1.154 194 Y CA 2.446 60.455 58.100 -0.152 0.000 1.149 194 Y CB -0.689 37.806 38.460 0.057 0.000 0.976 194 Y HN 0.061 nan 8.280 nan 0.000 0.505 195 T N 1.327 115.853 114.554 -0.047 0.000 2.684 195 T HA -0.246 4.105 4.350 0.001 0.000 0.267 195 T C 1.913 176.495 174.700 -0.197 0.000 1.036 195 T CA 2.140 64.165 62.100 -0.126 0.000 1.148 195 T CB -0.358 68.551 68.868 0.068 0.000 0.863 195 T HN 0.390 nan 8.240 nan 0.000 0.436 196 M N 0.880 120.389 119.600 -0.151 0.000 2.108 196 M HA -0.096 4.385 4.480 0.001 0.000 0.261 196 M C 2.791 178.996 176.300 -0.158 0.000 1.066 196 M CA 1.709 56.960 55.300 -0.083 0.000 1.107 196 M CB -0.471 32.168 32.600 0.066 0.000 1.356 196 M HN 0.308 nan 8.290 nan 0.000 0.406 197 A N 0.116 122.640 122.820 -0.493 0.000 1.933 197 A HA -0.139 4.182 4.320 0.001 0.000 0.218 197 A C 2.146 179.573 177.584 -0.263 0.000 1.175 197 A CA 1.395 53.168 52.037 -0.439 0.000 0.628 197 A CB -0.379 18.208 19.000 -0.689 0.000 0.814 197 A HN 0.264 nan 8.150 nan 0.000 0.444 198 K N -0.374 119.794 120.400 -0.387 0.000 2.097 198 K HA -0.084 4.237 4.320 0.001 0.000 0.205 198 K C 2.105 178.606 176.600 -0.165 0.000 1.050 198 K CA 1.195 57.299 56.287 -0.304 0.000 0.938 198 K CB -1.054 31.191 32.500 -0.424 0.000 0.718 198 K HN 0.467 nan 8.250 nan 0.000 0.442 199 G N 1.290 110.009 108.800 -0.135 0.000 2.440 199 G HA2 -0.262 3.699 3.960 0.001 0.000 0.218 199 G HA3 -0.262 3.699 3.960 0.001 0.000 0.218 199 G C 1.709 176.585 174.900 -0.039 0.000 1.154 199 G CA 1.278 46.337 45.100 -0.069 0.000 0.767 199 G HN 0.380 nan 8.290 nan 0.000 0.552 200 A N 0.384 123.195 122.820 -0.014 0.000 1.902 200 A HA 0.068 4.388 4.320 0.001 0.000 0.217 200 A C 2.349 179.923 177.584 -0.016 0.000 1.181 200 A CA 1.645 53.689 52.037 0.012 0.000 0.623 200 A CB -0.496 18.562 19.000 0.096 0.000 0.818 200 A HN 0.404 nan 8.150 nan 0.000 0.443 201 L N 0.279 121.481 121.223 -0.035 0.000 2.043 201 L HA -0.204 4.136 4.340 0.001 0.000 0.212 201 L C 2.173 179.020 176.870 -0.039 0.000 1.075 201 L CA 2.490 57.307 54.840 -0.040 0.000 0.752 201 L CB -0.786 41.235 42.059 -0.062 0.000 0.891 201 L HN 0.549 nan 8.230 nan 0.000 0.432 202 E N -0.980 119.192 120.200 -0.046 0.000 2.077 202 E HA -0.176 4.174 4.350 0.001 0.000 0.193 202 E C 2.092 178.674 176.600 -0.030 0.000 0.989 202 E CA 1.042 57.419 56.400 -0.039 0.000 0.800 202 E CB -0.558 29.117 29.700 -0.042 0.000 0.746 202 E HN 0.669 nan 8.360 nan 0.000 0.452 203 G N 1.348 110.132 108.800 -0.028 0.000 2.418 203 G HA2 -0.267 3.694 3.960 0.001 0.000 0.217 203 G HA3 -0.267 3.694 3.960 0.001 0.000 0.217 203 G C 1.543 176.432 174.900 -0.019 0.000 1.158 203 G CA 0.739 45.824 45.100 -0.025 0.000 0.771 203 G HN 0.178 nan 8.290 nan 0.000 0.545 204 L N 1.136 122.351 121.223 -0.014 0.000 2.042 204 L HA -0.025 4.316 4.340 0.001 0.000 0.210 204 L C 2.813 179.677 176.870 -0.009 0.000 1.076 204 L CA 2.674 57.517 54.840 0.006 0.000 0.749 204 L CB -1.096 40.976 42.059 0.022 0.000 0.893 204 L HN 0.190 nan 8.230 nan 0.000 0.432 205 T N -0.236 114.304 114.554 -0.023 0.000 2.720 205 T HA -0.179 4.171 4.350 0.001 0.000 0.268 205 T C 1.994 176.677 174.700 -0.029 0.000 1.037 205 T CA 1.822 63.902 62.100 -0.033 0.000 1.144 205 T CB -0.197 68.650 68.868 -0.034 0.000 0.864 205 T HN 0.402 nan 8.240 nan 0.000 0.444 206 R N 0.538 121.024 120.500 -0.024 0.000 2.073 206 R HA 0.056 4.397 4.340 0.001 0.000 0.229 206 R C 2.969 179.258 176.300 -0.019 0.000 1.120 206 R CA 1.227 57.313 56.100 -0.023 0.000 0.967 206 R CB -0.496 29.792 30.300 -0.021 0.000 0.862 206 R HN 0.238 nan 8.270 nan 0.000 0.436 207 S N 0.615 116.308 115.700 -0.012 0.000 2.355 207 S HA -0.117 4.353 4.470 0.001 0.000 0.222 207 S C 2.066 176.666 174.600 -0.001 0.000 1.031 207 S CA 1.273 59.471 58.200 -0.003 0.000 0.993 207 S CB -0.123 63.081 63.200 0.005 0.000 0.859 207 S HN 0.430 nan 8.310 nan 0.000 0.453 208 A N 1.230 124.047 122.820 -0.005 0.000 1.933 208 A HA 0.213 4.533 4.320 0.001 0.000 0.218 208 A C 2.410 179.979 177.584 -0.026 0.000 1.175 208 A CA 1.782 53.809 52.037 -0.018 0.000 0.628 208 A CB -1.259 17.717 19.000 -0.040 0.000 0.814 208 A HN 0.712 nan 8.150 nan 0.000 0.444 209 A N -0.499 122.302 122.820 -0.031 0.000 1.902 209 A HA -0.057 4.263 4.320 0.001 0.000 0.217 209 A C 2.143 179.710 177.584 -0.028 0.000 1.181 209 A CA 1.772 53.789 52.037 -0.035 0.000 0.623 209 A CB -0.567 18.409 19.000 -0.040 0.000 0.818 209 A HN 0.638 nan 8.150 nan 0.000 0.443 210 L N -0.318 120.892 121.223 -0.022 0.000 2.044 210 L HA -0.065 4.276 4.340 0.001 0.000 0.205 210 L C 2.285 179.150 176.870 -0.009 0.000 1.075 210 L CA 2.545 57.375 54.840 -0.018 0.000 0.747 210 L CB -0.506 41.544 42.059 -0.015 0.000 0.903 210 L HN 0.569 nan 8.230 nan 0.000 0.435 211 E N -0.769 119.429 120.200 -0.002 0.000 2.150 211 E HA -0.155 4.195 4.350 0.001 0.000 0.193 211 E C 1.937 178.542 176.600 0.009 0.000 0.985 211 E CA 1.007 57.410 56.400 0.006 0.000 0.814 211 E CB -0.048 29.661 29.700 0.015 0.000 0.752 211 E HN 0.571 nan 8.360 nan 0.000 0.466 212 L N -0.212 121.014 121.223 0.004 0.000 2.592 212 L HA 0.229 4.570 4.340 0.001 0.000 0.227 212 L C 2.280 179.158 176.870 0.014 0.000 1.127 212 L CA 0.197 55.044 54.840 0.011 0.000 0.884 212 L CB -0.022 42.042 42.059 0.009 0.000 1.065 212 L HN 0.116 nan 8.230 nan 0.000 0.457 213 A N 1.532 124.353 122.820 0.002 0.000 1.948 213 A HA -0.138 4.182 4.320 0.001 0.000 0.220 213 A C -0.020 177.573 177.584 0.014 0.000 1.177 213 A CA 1.680 53.716 52.037 -0.001 0.000 0.636 213 A CB -1.615 17.373 19.000 -0.020 0.000 0.815 213 A HN 0.295 nan 8.150 nan 0.000 0.449 214 P HA -0.066 nan 4.420 nan 0.000 0.222 214 P C 0.887 178.208 177.300 0.035 0.000 1.147 214 P CA 0.791 63.905 63.100 0.023 0.000 0.790 214 P CB -0.050 31.661 31.700 0.018 0.000 0.780 215 L N -1.137 120.109 121.223 0.038 0.000 2.653 215 L HA 0.156 4.496 4.340 0.001 0.000 0.231 215 L C 0.385 177.313 176.870 0.097 0.000 1.153 215 L CA 0.109 54.978 54.840 0.048 0.000 0.933 215 L CB -0.610 41.455 42.059 0.011 0.000 1.175 215 L HN -0.026 nan 8.230 nan 0.000 0.473 216 Q N 0.012 119.867 119.800 0.092 0.000 2.481 216 Q HA -0.208 4.133 4.340 0.001 0.000 0.272 216 Q C -0.123 175.984 176.000 0.178 0.000 1.157 216 Q CA 0.725 56.602 55.803 0.123 0.000 0.935 216 Q CB -1.826 26.999 28.738 0.144 0.000 1.338 216 Q HN 0.505 nan 8.270 nan 0.000 0.494 217 I N 1.462 122.111 120.570 0.132 0.000 2.304 217 I HA 0.243 4.413 4.170 0.001 0.000 0.291 217 I C 0.626 176.782 176.117 0.066 0.000 1.018 217 I CA -0.319 61.074 61.300 0.155 0.000 1.260 217 I CB 0.884 38.951 38.000 0.112 0.000 1.390 217 I HN 0.018 nan 8.210 nan 0.000 0.475 218 R N 5.111 125.646 120.500 0.058 0.000 2.410 218 R HA 0.632 4.972 4.340 0.001 0.000 0.288 218 R C -1.039 175.237 176.300 -0.041 0.000 1.051 218 R CA -0.660 55.439 56.100 -0.002 0.000 1.021 218 R CB 1.685 31.983 30.300 -0.004 0.000 1.032 218 R HN 0.337 nan 8.270 nan 0.000 0.481 219 V N 3.476 123.357 119.914 -0.054 0.000 2.447 219 V HA 0.349 4.469 4.120 0.001 0.000 0.292 219 V C -0.513 175.548 176.094 -0.055 0.000 1.021 219 V CA -0.918 61.338 62.300 -0.073 0.000 0.850 219 V CB 1.343 33.119 31.823 -0.078 0.000 1.005 219 V HN 0.787 nan 8.190 nan 0.000 0.426 220 N N 2.216 120.885 118.700 -0.053 0.000 2.629 220 N HA 0.755 5.495 4.740 0.001 0.000 0.279 220 N C -0.289 175.202 175.510 -0.033 0.000 1.344 220 N CA -0.399 52.631 53.050 -0.034 0.000 0.789 220 N CB 2.908 41.383 38.487 -0.020 0.000 1.508 220 N HN 0.781 nan 8.380 nan 0.000 0.516 221 G N -0.497 108.291 108.800 -0.020 0.000 2.524 221 G HA2 0.597 4.557 3.960 0.001 0.000 0.310 221 G HA3 0.597 4.557 3.960 0.001 0.000 0.310 221 G C -1.275 173.623 174.900 -0.005 0.000 1.279 221 G CA -0.335 44.754 45.100 -0.019 0.000 0.974 221 G HN 0.254 nan 8.290 nan 0.000 0.484 222 V N 0.461 120.372 119.914 -0.005 0.000 2.531 222 V HA 0.766 4.886 4.120 0.001 0.000 0.301 222 V C 0.382 176.475 176.094 -0.002 0.000 1.034 222 V CA -0.459 61.844 62.300 0.006 0.000 0.865 222 V CB 1.870 33.702 31.823 0.014 0.000 0.995 222 V HN 1.058 nan 8.190 nan 0.000 0.424 223 G N 5.694 114.493 108.800 -0.001 0.000 2.744 223 G HA2 0.659 4.619 3.960 0.001 0.000 0.309 223 G HA3 0.659 4.619 3.960 0.001 0.000 0.309 223 G C -3.018 171.882 174.900 -0.001 0.000 1.328 223 G CA -1.476 43.620 45.100 -0.007 0.000 1.034 223 G HN 0.484 nan 8.290 nan 0.000 0.518 224 P HA 0.210 nan 4.420 nan 0.000 0.272 224 P C 0.913 178.218 177.300 0.008 0.000 1.240 224 P CA 0.056 63.157 63.100 0.003 0.000 0.791 224 P CB 1.657 33.351 31.700 -0.009 0.000 0.978 225 G N 0.490 109.309 108.800 0.030 0.000 2.571 225 G HA2 0.278 4.238 3.960 0.001 0.000 0.225 225 G HA3 0.278 4.238 3.960 0.001 0.000 0.225 225 G C -0.557 174.378 174.900 0.060 0.000 1.731 225 G CA -0.095 45.058 45.100 0.088 0.000 0.858 225 G HN 0.361 nan 8.290 nan 0.000 0.611 226 L N 1.867 123.103 121.223 0.022 0.000 2.342 226 L HA 0.552 4.893 4.340 0.001 0.000 0.276 226 L C -0.966 175.886 176.870 -0.030 0.000 0.997 226 L CA -0.324 54.495 54.840 -0.036 0.000 0.838 226 L CB 2.159 44.150 42.059 -0.115 0.000 1.224 226 L HN 0.110 nan 8.230 nan 0.000 0.416 227 S N 1.235 116.923 115.700 -0.020 0.000 2.532 227 S HA 0.327 4.797 4.470 0.001 0.000 0.299 227 S C 0.279 174.897 174.600 0.029 0.000 1.105 227 S CA -0.657 57.545 58.200 0.004 0.000 1.018 227 S CB 2.137 65.338 63.200 0.003 0.000 1.021 227 S HN 0.595 nan 8.310 nan 0.000 0.483 228 V N 0.351 120.300 119.914 0.059 0.000 5.257 228 V HA -0.201 3.919 4.120 0.001 0.000 0.265 228 V C 0.111 176.285 176.094 0.133 0.000 0.646 228 V CA 0.031 62.390 62.300 0.099 0.000 0.650 228 V CB -2.396 29.469 31.823 0.069 0.000 0.424 228 V HN 0.724 nan 8.190 nan 0.000 0.862 229 L N 1.436 122.762 121.223 0.170 0.000 2.678 229 L HA 0.186 4.526 4.340 0.001 0.000 0.285 229 L C 0.752 177.809 176.870 0.312 0.000 1.233 229 L CA 0.825 55.799 54.840 0.222 0.000 0.920 229 L CB 0.663 42.851 42.059 0.215 0.000 1.176 229 L HN 0.426 nan 8.230 nan 0.000 0.495 230 V N 5.474 125.514 119.914 0.210 0.000 2.529 230 V HA 0.045 4.165 4.120 0.001 0.000 0.292 230 V C 0.639 176.843 176.094 0.184 0.000 1.028 230 V CA 0.139 62.534 62.300 0.159 0.000 1.074 230 V CB 0.623 32.526 31.823 0.133 0.000 0.958 230 V HN 0.911 nan 8.190 nan 0.000 0.481 231 D N 2.881 123.279 120.400 -0.004 0.000 2.587 231 D HA -0.013 4.628 4.640 0.001 0.000 0.233 231 D C 0.371 176.590 176.300 -0.134 0.000 1.213 231 D CA -0.431 53.431 54.000 -0.230 0.000 0.827 231 D CB -0.020 40.238 40.800 -0.903 0.000 1.006 231 D HN 0.670 nan 8.370 nan 0.000 0.490 232 D N 1.349 121.744 120.400 -0.008 0.000 2.801 232 D HA 0.103 4.743 4.640 0.001 0.000 0.232 232 D C 0.526 176.847 176.300 0.034 0.000 1.128 232 D CA -0.268 53.733 54.000 0.001 0.000 1.003 232 D CB -0.457 40.358 40.800 0.026 0.000 1.110 232 D HN 0.471 nan 8.370 nan 0.000 0.477 233 M N -2.696 116.917 119.600 0.022 0.000 2.833 233 M HA 0.515 4.995 4.480 0.001 0.000 0.270 233 M C -3.199 173.123 176.300 0.036 0.000 1.209 233 M CA -1.874 53.460 55.300 0.056 0.000 0.826 233 M CB 1.184 33.858 32.600 0.122 0.000 1.657 233 M HN -0.390 nan 8.290 nan 0.000 0.492 234 P HA 0.251 nan 4.420 nan 0.000 0.265 234 P C -2.234 175.106 177.300 0.067 0.000 1.193 234 P CA -0.635 62.484 63.100 0.032 0.000 0.765 234 P CB -0.130 31.585 31.700 0.026 0.000 0.823 235 P HA -0.273 nan 4.420 nan 0.000 0.216 235 P C 1.206 178.614 177.300 0.180 0.000 1.154 235 P CA 2.140 65.313 63.100 0.121 0.000 0.865 235 P CB -0.233 31.506 31.700 0.065 0.000 0.789 236 A N -1.021 121.854 122.820 0.090 0.000 1.930 236 A HA -0.115 4.205 4.320 0.001 0.000 0.217 236 A C 2.275 179.866 177.584 0.013 0.000 1.175 236 A CA 1.525 53.593 52.037 0.051 0.000 0.627 236 A CB -1.526 17.487 19.000 0.022 0.000 0.815 236 A HN 0.048 nan 8.150 nan 0.000 0.443 237 V N -2.289 117.628 119.914 0.005 0.000 2.427 237 V HA -0.229 3.891 4.120 0.001 0.000 0.248 237 V C 2.152 178.166 176.094 -0.134 0.000 1.051 237 V CA 1.707 63.942 62.300 -0.109 0.000 1.048 237 V CB -0.910 30.871 31.823 -0.070 0.000 0.666 237 V HN 0.858 nan 8.190 nan 0.000 0.456 238 W N 1.085 122.312 121.300 -0.121 0.000 2.381 238 W HA -0.083 4.578 4.660 0.001 0.000 0.301 238 W C 2.410 178.904 176.519 -0.042 0.000 1.205 238 W CA 1.500 58.815 57.345 -0.050 0.000 1.285 238 W CB 0.017 29.473 29.460 -0.008 0.000 1.133 238 W HN 0.108 nan 8.180 nan 0.000 0.521 239 E N -0.189 120.025 120.200 0.025 0.000 2.077 239 E HA -0.108 4.242 4.350 0.001 0.000 0.193 239 E C 2.400 178.893 176.600 -0.177 0.000 0.989 239 E CA 1.589 57.911 56.400 -0.131 0.000 0.800 239 E CB -1.301 28.404 29.700 0.009 0.000 0.746 239 E HN 0.393 nan 8.360 nan 0.000 0.452 240 G N 0.190 108.907 108.800 -0.139 0.000 2.476 240 G HA2 -0.298 3.663 3.960 0.001 0.000 0.218 240 G HA3 -0.298 3.663 3.960 0.001 0.000 0.218 240 G C 1.430 176.261 174.900 -0.115 0.000 1.164 240 G CA 1.339 46.356 45.100 -0.139 0.000 0.768 240 G HN 0.401 nan 8.290 nan 0.000 0.560 241 H N 0.623 119.611 119.070 -0.136 0.000 2.299 241 H HA -0.038 4.518 4.556 0.001 0.000 0.302 241 H C 2.895 178.045 175.328 -0.298 0.000 1.078 241 H CA 1.229 57.176 56.048 -0.167 0.000 1.323 241 H CB 0.041 29.730 29.762 -0.121 0.000 1.381 241 H HN 0.394 nan 8.280 nan 0.000 0.498 242 R N 0.820 121.149 120.500 -0.284 0.000 2.127 242 R HA -0.104 4.236 4.340 0.001 0.000 0.238 242 R C 2.322 178.448 176.300 -0.290 0.000 1.134 242 R CA 1.529 57.402 56.100 -0.377 0.000 0.975 242 R CB -0.527 29.432 30.300 -0.568 0.000 0.865 242 R HN 0.236 nan 8.270 nan 0.000 0.447 243 S N 0.670 116.235 115.700 -0.224 0.000 2.474 243 S HA -0.016 4.455 4.470 0.001 0.000 0.235 243 S C 1.489 176.008 174.600 -0.135 0.000 0.997 243 S CA 0.475 58.583 58.200 -0.153 0.000 0.949 243 S CB 0.021 63.156 63.200 -0.108 0.000 0.766 243 S HN 0.201 nan 8.310 nan 0.000 0.517 244 K N 1.174 121.475 120.400 -0.166 0.000 2.365 244 K HA 0.216 4.536 4.320 0.001 0.000 0.199 244 K C 0.274 176.742 176.600 -0.219 0.000 1.045 244 K CA 0.141 56.350 56.287 -0.130 0.000 0.962 244 K CB -0.598 31.862 32.500 -0.066 0.000 0.759 244 K HN 0.347 nan 8.250 nan 0.000 0.469 245 V N 3.975 123.674 119.914 -0.358 0.000 2.439 245 V HA 0.010 4.130 4.120 0.001 0.000 0.271 245 V C -1.473 174.531 176.094 -0.152 0.000 1.040 245 V CA -0.956 61.155 62.300 -0.316 0.000 1.002 245 V CB 0.989 32.609 31.823 -0.337 0.000 1.000 245 V HN 0.039 nan 8.190 nan 0.000 0.477 246 P HA -0.119 nan 4.420 nan 0.000 0.214 246 P C 0.483 177.691 177.300 -0.152 0.000 1.163 246 P CA 0.621 63.669 63.100 -0.085 0.000 0.883 246 P CB 0.187 31.857 31.700 -0.051 0.000 0.788 247 L N -0.083 120.999 121.223 -0.234 0.000 2.369 247 L HA 0.111 4.452 4.340 0.001 0.000 0.279 247 L C 0.020 176.607 176.870 -0.472 0.000 1.108 247 L CA -0.068 54.477 54.840 -0.492 0.000 0.852 247 L CB -1.089 40.577 42.059 -0.655 0.000 1.169 247 L HN 0.129 nan 8.230 nan 0.000 0.452 248 Y N 2.119 122.389 120.300 -0.050 0.000 4.897 248 Y HA -0.369 4.181 4.550 0.001 0.000 0.263 248 Y C 1.122 176.974 175.900 -0.079 0.000 0.945 248 Y CA 0.673 58.739 58.100 -0.056 0.000 1.858 248 Y CB -2.440 35.989 38.460 -0.053 0.000 1.296 248 Y HN 0.736 nan 8.280 nan 0.000 0.490 249 Q N -0.478 119.320 119.800 -0.005 0.000 2.451 249 Q HA -0.217 4.123 4.340 0.001 0.000 0.305 249 Q C 0.243 176.184 176.000 -0.097 0.000 1.345 249 Q CA 1.755 57.517 55.803 -0.068 0.000 0.854 249 Q CB -1.170 27.536 28.738 -0.054 0.000 1.162 249 Q HN 0.845 nan 8.270 nan 0.000 0.440 250 R N -1.299 119.147 120.500 -0.090 0.000 2.692 250 R HA 0.561 4.902 4.340 0.001 0.000 0.269 250 R C -1.441 174.784 176.300 -0.124 0.000 1.030 250 R CA -0.883 55.133 56.100 -0.140 0.000 0.882 250 R CB 1.035 31.289 30.300 -0.077 0.000 1.250 250 R HN 0.010 nan 8.270 nan 0.000 0.465 251 D N 1.278 121.579 120.400 -0.166 0.000 2.360 251 D HA 0.088 4.728 4.640 0.001 0.000 0.242 251 D C -0.089 176.199 176.300 -0.020 0.000 1.184 251 D CA -0.284 53.655 54.000 -0.102 0.000 0.930 251 D CB 1.050 41.797 40.800 -0.090 0.000 1.161 251 D HN 0.613 nan 8.370 nan 0.000 0.447 252 S N -0.458 115.246 115.700 0.006 0.000 2.669 252 S HA 0.418 4.888 4.470 0.001 0.000 0.270 252 S C 0.287 174.906 174.600 0.032 0.000 1.225 252 S CA -0.631 57.589 58.200 0.033 0.000 0.991 252 S CB 0.828 64.051 63.200 0.039 0.000 0.987 252 S HN 0.694 nan 8.310 nan 0.000 0.552 253 S N 0.540 116.258 115.700 0.029 0.000 2.669 253 S HA 0.650 5.121 4.470 0.001 0.000 0.270 253 S C 1.279 175.896 174.600 0.028 0.000 1.225 253 S CA -0.434 57.783 58.200 0.028 0.000 0.991 253 S CB 0.726 63.936 63.200 0.015 0.000 0.987 253 S HN 1.305 nan 8.310 nan 0.000 0.552 254 A N 1.361 124.199 122.820 0.029 0.000 1.898 254 A HA 0.201 4.521 4.320 0.001 0.000 0.216 254 A C 2.377 179.976 177.584 0.026 0.000 1.181 254 A CA 1.653 53.706 52.037 0.027 0.000 0.620 254 A CB -1.694 17.323 19.000 0.028 0.000 0.819 254 A HN 1.359 nan 8.150 nan 0.000 0.442 255 A N -0.102 122.732 122.820 0.024 0.000 1.940 255 A HA -0.202 4.118 4.320 0.001 0.000 0.219 255 A C 1.855 179.455 177.584 0.026 0.000 1.176 255 A CA 1.705 53.756 52.037 0.024 0.000 0.631 255 A CB -0.588 18.424 19.000 0.020 0.000 0.814 255 A HN 0.637 nan 8.150 nan 0.000 0.446 256 E N -0.672 119.543 120.200 0.025 0.000 2.209 256 E HA -0.128 4.223 4.350 0.001 0.000 0.196 256 E C 1.802 178.422 176.600 0.033 0.000 0.993 256 E CA 1.281 57.700 56.400 0.031 0.000 0.819 256 E CB -0.131 29.591 29.700 0.038 0.000 0.745 256 E HN 0.479 nan 8.360 nan 0.000 0.477 257 V N 0.303 120.236 119.914 0.031 0.000 2.436 257 V HA -0.172 3.948 4.120 0.001 0.000 0.240 257 V C 2.400 178.513 176.094 0.033 0.000 1.040 257 V CA 1.427 63.745 62.300 0.029 0.000 1.052 257 V CB -0.127 31.709 31.823 0.023 0.000 0.707 257 V HN 0.334 nan 8.190 nan 0.000 0.469 258 S N 0.359 116.077 115.700 0.030 0.000 2.387 258 S HA -0.300 4.170 4.470 0.001 0.000 0.230 258 S C 1.618 176.243 174.600 0.042 0.000 1.035 258 S CA 1.955 60.173 58.200 0.031 0.000 1.014 258 S CB -0.662 62.554 63.200 0.027 0.000 0.836 258 S HN 0.576 nan 8.310 nan 0.000 0.466 259 D N 1.304 121.733 120.400 0.048 0.000 2.182 259 D HA -0.039 4.602 4.640 0.001 0.000 0.201 259 D C 2.080 178.441 176.300 0.102 0.000 0.986 259 D CA 1.124 55.164 54.000 0.066 0.000 0.847 259 D CB -0.432 40.399 40.800 0.051 0.000 0.942 259 D HN 0.411 nan 8.370 nan 0.000 0.467 260 V N 0.531 120.498 119.914 0.088 0.000 2.379 260 V HA -0.176 3.945 4.120 0.001 0.000 0.245 260 V C 2.669 178.850 176.094 0.145 0.000 1.044 260 V CA 0.820 63.195 62.300 0.125 0.000 1.036 260 V CB -0.411 31.459 31.823 0.078 0.000 0.664 260 V HN 0.046 nan 8.190 nan 0.000 0.453 261 V N -0.026 119.935 119.914 0.078 0.000 2.255 261 V HA -0.267 3.854 4.120 0.001 0.000 0.247 261 V C 2.314 178.423 176.094 0.026 0.000 1.051 261 V CA 2.141 64.464 62.300 0.038 0.000 1.018 261 V CB -0.578 31.250 31.823 0.008 0.000 0.641 261 V HN 0.393 nan 8.190 nan 0.000 0.445 262 I N -0.572 120.022 120.570 0.039 0.000 2.163 262 I HA -0.248 3.923 4.170 0.001 0.000 0.243 262 I C 2.188 178.342 176.117 0.062 0.000 1.085 262 I CA 1.689 63.005 61.300 0.027 0.000 1.347 262 I CB -0.765 37.266 38.000 0.052 0.000 1.044 262 I HN 0.342 nan 8.210 nan 0.000 0.408 263 F N 0.946 120.904 119.950 0.013 0.000 2.095 263 F HA -0.234 4.293 4.527 0.001 0.000 0.298 263 F C 2.208 178.023 175.800 0.024 0.000 1.104 263 F CA 1.726 59.739 58.000 0.022 0.000 1.232 263 F CB -0.491 38.521 39.000 0.020 0.000 0.987 263 F HN -0.045 nan 8.300 nan 0.000 0.475 264 L N -0.812 120.339 121.223 -0.120 0.000 2.265 264 L HA -0.264 4.077 4.340 0.001 0.000 0.215 264 L C 2.359 179.108 176.870 -0.202 0.000 1.117 264 L CA 0.869 55.588 54.840 -0.202 0.000 0.782 264 L CB -0.869 41.184 42.059 -0.010 0.000 0.914 264 L HN 0.300 nan 8.230 nan 0.000 0.441 265 C N -0.787 118.428 119.300 -0.142 0.000 2.514 265 C HA 0.030 4.491 4.460 0.001 0.000 0.271 265 C C 1.886 176.843 174.990 -0.056 0.000 1.399 265 C CA -0.120 58.849 59.018 -0.083 0.000 1.765 265 C CB -0.835 26.849 27.740 -0.093 0.000 1.893 265 C HN 0.564 nan 8.230 nan 0.000 0.531 266 S N 1.104 116.717 115.700 -0.146 0.000 2.592 266 S HA 0.150 4.620 4.470 0.001 0.000 0.271 266 S C 1.204 175.719 174.600 -0.143 0.000 1.326 266 S CA 0.394 58.526 58.200 -0.113 0.000 1.024 266 S CB 0.949 64.073 63.200 -0.126 0.000 0.921 266 S HN 0.573 nan 8.310 nan 0.000 0.527 267 S N 1.694 117.351 115.700 -0.072 0.000 2.469 267 S HA -0.106 4.364 4.470 0.001 0.000 0.238 267 S C 1.339 175.901 174.600 -0.063 0.000 0.998 267 S CA 0.758 58.925 58.200 -0.054 0.000 0.957 267 S CB -0.554 62.628 63.200 -0.031 0.000 0.764 267 S HN 0.795 nan 8.310 nan 0.000 0.514 268 K N 1.012 121.352 120.400 -0.100 0.000 2.365 268 K HA 0.193 4.513 4.320 0.001 0.000 0.199 268 K C 1.519 178.042 176.600 -0.129 0.000 1.045 268 K CA 0.854 57.109 56.287 -0.054 0.000 0.962 268 K CB -0.168 32.372 32.500 0.066 0.000 0.759 268 K HN 0.525 nan 8.250 nan 0.000 0.469 269 A N 1.608 124.234 122.820 -0.322 0.000 2.500 269 A HA 0.023 4.344 4.320 0.001 0.000 0.267 269 A C 1.453 178.988 177.584 -0.082 0.000 1.290 269 A CA -0.260 51.612 52.037 -0.275 0.000 0.928 269 A CB -0.202 18.442 19.000 -0.593 0.000 1.066 269 A HN 0.259 nan 8.150 nan 0.000 0.516 270 K N -1.472 118.914 120.400 -0.023 0.000 2.442 270 K HA -0.145 4.176 4.320 0.001 0.000 0.198 270 K C 1.037 177.698 176.600 0.103 0.000 1.044 270 K CA 1.420 57.727 56.287 0.033 0.000 0.948 270 K CB -0.339 32.185 32.500 0.041 0.000 0.762 270 K HN 0.420 nan 8.250 nan 0.000 0.472 271 Y N 1.390 121.688 120.300 -0.004 0.000 2.458 271 Y HA 0.343 4.893 4.550 0.001 0.000 0.256 271 Y C 0.123 176.032 175.900 0.014 0.000 1.159 271 Y CA -0.885 57.222 58.100 0.011 0.000 1.261 271 Y CB 0.534 39.005 38.460 0.019 0.000 1.119 271 Y HN -0.098 nan 8.280 nan 0.000 0.524 272 I N 0.897 121.497 120.570 0.051 0.000 2.352 272 I HA 0.240 4.410 4.170 0.001 0.000 0.290 272 I C 0.147 176.236 176.117 -0.046 0.000 1.036 272 I CA 0.121 61.427 61.300 0.011 0.000 1.336 272 I CB 1.109 39.140 38.000 0.052 0.000 1.407 272 I HN -0.076 nan 8.210 nan 0.000 0.497 273 T N 3.499 118.011 114.554 -0.070 0.000 2.942 273 T HA 0.508 4.859 4.350 0.001 0.000 0.327 273 T C 0.297 174.964 174.700 -0.056 0.000 1.360 273 T CA 0.251 62.311 62.100 -0.067 0.000 1.055 273 T CB 1.433 70.248 68.868 -0.088 0.000 1.261 273 T HN 0.957 nan 8.240 nan 0.000 0.485 274 G N 2.267 111.041 108.800 -0.044 0.000 2.153 274 G HA2 -0.190 3.770 3.960 0.001 0.000 0.252 274 G HA3 -0.190 3.770 3.960 0.001 0.000 0.252 274 G C 0.215 175.100 174.900 -0.025 0.000 0.994 274 G CA 1.012 46.091 45.100 -0.036 0.000 0.698 274 G HN 1.472 nan 8.290 nan 0.000 0.521 275 T N -2.429 112.114 114.554 -0.017 0.000 2.885 275 T HA 0.614 4.964 4.350 0.001 0.000 0.285 275 T C -0.011 174.687 174.700 -0.003 0.000 1.019 275 T CA -0.303 61.794 62.100 -0.005 0.000 1.010 275 T CB 2.318 71.191 68.868 0.009 0.000 1.022 275 T HN 0.619 nan 8.240 nan 0.000 0.466 276 C N 3.438 122.736 119.300 -0.003 0.000 2.281 276 C HA 0.687 5.148 4.460 0.001 0.000 0.325 276 C C 0.107 175.100 174.990 0.006 0.000 1.282 276 C CA -0.726 58.290 59.018 -0.003 0.000 1.640 276 C CB 0.266 27.997 27.740 -0.014 0.000 2.288 276 C HN 0.816 nan 8.230 nan 0.000 0.507 277 V N 4.687 124.610 119.914 0.015 0.000 2.370 277 V HA 0.287 4.407 4.120 0.001 0.000 0.279 277 V C 0.198 176.300 176.094 0.013 0.000 1.029 277 V CA -0.509 61.804 62.300 0.022 0.000 0.870 277 V CB 1.068 32.917 31.823 0.044 0.000 0.984 277 V HN 0.785 nan 8.190 nan 0.000 0.451 278 K N 3.209 123.613 120.400 0.007 0.000 2.298 278 K HA 0.511 4.831 4.320 0.001 0.000 0.280 278 K C -0.665 175.941 176.600 0.009 0.000 1.032 278 K CA -0.285 56.005 56.287 0.004 0.000 0.958 278 K CB 1.415 33.915 32.500 -0.001 0.000 0.978 278 K HN 0.470 nan 8.250 nan 0.000 0.472 279 V N 3.972 123.894 119.914 0.013 0.000 2.384 279 V HA 0.049 4.170 4.120 0.001 0.000 0.257 279 V C -0.541 175.566 176.094 0.022 0.000 0.969 279 V CA -0.508 61.803 62.300 0.017 0.000 0.910 279 V CB 0.425 32.262 31.823 0.022 0.000 1.150 279 V HN 0.913 nan 8.190 nan 0.000 0.481 280 D N 0.990 121.404 120.400 0.023 0.000 2.556 280 D HA 0.161 4.802 4.640 0.001 0.000 0.237 280 D C 1.347 177.666 176.300 0.031 0.000 1.296 280 D CA 0.329 54.355 54.000 0.043 0.000 0.807 280 D CB 0.655 41.498 40.800 0.071 0.000 1.084 280 D HN 0.572 nan 8.370 nan 0.000 0.510 281 G N 0.591 109.383 108.800 -0.012 0.000 2.258 281 G HA2 -0.082 3.879 3.960 0.001 0.000 0.274 281 G HA3 -0.082 3.879 3.960 0.001 0.000 0.274 281 G C 1.255 176.117 174.900 -0.063 0.000 1.021 281 G CA 0.753 45.807 45.100 -0.078 0.000 0.798 281 G HN 1.451 nan 8.290 nan 0.000 0.507 282 G N -2.038 106.754 108.800 -0.012 0.000 2.159 282 G HA2 -0.304 3.656 3.960 0.001 0.000 0.256 282 G HA3 -0.304 3.656 3.960 0.001 0.000 0.256 282 G C 0.941 175.890 174.900 0.082 0.000 0.977 282 G CA 1.093 46.196 45.100 0.005 0.000 0.652 282 G HN 1.286 nan 8.290 nan 0.000 0.531 283 Y N 2.646 122.910 120.300 -0.061 0.000 2.165 283 Y HA -0.165 4.386 4.550 0.001 0.000 0.286 283 Y C 2.868 178.741 175.900 -0.045 0.000 1.155 283 Y CA 2.199 60.266 58.100 -0.054 0.000 1.164 283 Y CB -0.680 37.746 38.460 -0.056 0.000 0.978 283 Y HN 0.637 nan 8.280 nan 0.000 0.513 284 S N -0.570 115.103 115.700 -0.045 0.000 2.500 284 S HA -0.118 4.353 4.470 0.001 0.000 0.239 284 S C 1.739 176.289 174.600 -0.084 0.000 0.989 284 S CA 1.116 59.236 58.200 -0.134 0.000 0.951 284 S CB -0.909 62.239 63.200 -0.087 0.000 0.759 284 S HN 0.485 nan 8.310 nan 0.000 0.523 285 L N 2.017 123.220 121.223 -0.033 0.000 2.554 285 L HA 0.135 4.476 4.340 0.001 0.000 0.226 285 L C 1.487 178.346 176.870 -0.018 0.000 1.137 285 L CA 0.338 55.164 54.840 -0.023 0.000 0.863 285 L CB -0.967 41.086 42.059 -0.011 0.000 0.985 285 L HN 0.430 nan 8.230 nan 0.000 0.451 286 T N -0.481 114.064 114.554 -0.016 0.000 2.816 286 T HA 0.500 4.850 4.350 0.001 0.000 0.282 286 T C 0.064 174.743 174.700 -0.035 0.000 0.993 286 T CA -0.739 61.362 62.100 0.002 0.000 0.994 286 T CB 1.529 70.445 68.868 0.081 0.000 1.025 286 T HN 0.352 nan 8.240 nan 0.000 0.529 287 R N -0.045 120.448 120.500 -0.012 0.000 2.774 287 R HA 0.777 5.117 4.340 0.001 0.000 0.272 287 R C -0.364 175.937 176.300 0.001 0.000 1.000 287 R CA -1.230 54.859 56.100 -0.018 0.000 0.906 287 R CB 1.229 31.520 30.300 -0.014 0.000 1.227 287 R HN 0.790 nan 8.270 nan 0.000 0.468 288 A N 0.000 122.820 122.820 -0.000 0.000 2.254 288 A HA 0.000 4.320 4.320 0.001 0.000 0.244 288 A CA 0.000 52.045 52.037 0.014 0.000 0.836 288 A CB 0.000 19.007 19.000 0.012 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486