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 2rkb_1_D DATA FIRST_RESID 11 DATA SEQUENCE QEPFHVVTPL LESWALSQVA GMPVFLKCEN VQPSGSFKIR GIGHFCQEMA DATA SEQUENCE KKGCRHLVCS SGGNAGIAAA YAARKLGIPA TIVLPESTSL QVVQRLQGEG DATA SEQUENCE AEVQLTGKVW DEANLRAQEL AKRDGWENVP PFDHPLIWKG HASLVQELKA DATA SEQUENCE VLRTPPGALV LAVGGGGLLA GVVAGLLEVG WQHVPIIAME THGAHCFNAA DATA SEQUENCE ITAGKLVTLP DITSVAKSLG AKTVAARALE CMQVCKIHSE VVEDTEAVSA DATA SEQUENCE VQQLLDDERM LVEPACGAAL AAIYSGLLRR LQAEGCLPPS LTSVVVIVCG DATA SEQUENCE GNNINSRELQ ALKTHLGQ 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.928 176.000 -0.120 0.000 1.003 11 Q CA 0.000 55.755 55.803 -0.081 0.000 1.022 11 Q CB 0.000 28.707 28.738 -0.051 0.000 1.108 12 E N 4.416 124.556 120.200 -0.101 0.000 2.652 12 E HA 0.012 4.362 4.350 -0.000 0.000 0.255 12 E C -2.085 174.369 176.600 -0.244 0.000 0.952 12 E CA -0.443 55.887 56.400 -0.117 0.000 0.947 12 E CB 0.041 29.710 29.700 -0.051 0.000 0.912 12 E HN 0.156 nan 8.360 nan 0.000 0.489 13 P HA 0.018 nan 4.420 nan 0.000 0.272 13 P C 0.227 177.367 177.300 -0.267 0.000 1.230 13 P CA -0.162 62.743 63.100 -0.326 0.000 0.788 13 P CB 0.408 31.977 31.700 -0.218 0.000 0.949 14 F N -1.027 118.967 119.950 0.073 0.000 2.615 14 F HA 0.003 4.530 4.527 -0.000 0.000 0.297 14 F C 1.881 177.767 175.800 0.142 0.000 1.124 14 F CA 0.217 58.305 58.000 0.147 0.000 1.451 14 F CB -1.177 37.989 39.000 0.276 0.000 1.103 14 F HN 0.377 nan 8.300 nan 0.000 0.569 15 H N 0.221 119.445 119.070 0.256 0.000 2.546 15 H HA 0.538 5.094 4.556 -0.000 0.000 0.365 15 H C -0.152 175.250 175.328 0.124 0.000 1.220 15 H CA -0.538 55.609 56.048 0.165 0.000 1.386 15 H CB 1.160 31.007 29.762 0.141 0.000 1.510 15 H HN -0.013 nan 8.280 nan 0.000 0.591 16 V N -0.642 119.366 119.914 0.156 0.000 3.019 16 V HA 0.390 4.510 4.120 -0.000 0.000 0.317 16 V C 0.027 176.229 176.094 0.179 0.000 1.094 16 V CA -1.206 61.141 62.300 0.079 0.000 1.000 16 V CB 1.553 33.418 31.823 0.070 0.000 1.060 16 V HN 0.560 nan 8.190 nan 0.000 0.443 17 V N 3.446 123.429 119.914 0.115 0.000 2.403 17 V HA 0.255 4.374 4.120 -0.000 0.000 0.265 17 V C 1.082 177.236 176.094 0.101 0.000 1.034 17 V CA 0.675 63.049 62.300 0.123 0.000 1.036 17 V CB 0.150 32.020 31.823 0.079 0.000 1.032 17 V HN 1.183 nan 8.190 nan 0.000 0.478 18 T N 5.034 119.654 114.554 0.111 0.000 2.910 18 T HA 0.425 4.775 4.350 -0.000 0.000 0.293 18 T C -2.448 172.301 174.700 0.082 0.000 1.015 18 T CA -1.841 60.314 62.100 0.092 0.000 1.094 18 T CB 1.202 70.127 68.868 0.096 0.000 0.968 18 T HN 0.394 nan 8.240 nan 0.000 0.521 19 P HA 0.245 nan 4.420 nan 0.000 0.268 19 P C -0.882 176.477 177.300 0.097 0.000 1.205 19 P CA -0.585 62.564 63.100 0.081 0.000 0.771 19 P CB 0.303 32.047 31.700 0.074 0.000 0.858 20 L N 4.688 125.981 121.223 0.116 0.000 2.371 20 L HA 0.328 4.668 4.340 -0.000 0.000 0.262 20 L C -1.124 175.886 176.870 0.234 0.000 1.054 20 L CA -0.099 54.838 54.840 0.162 0.000 0.924 20 L CB -0.425 41.712 42.059 0.129 0.000 1.295 20 L HN 0.195 nan 8.230 nan 0.000 0.441 21 L N 2.991 124.326 121.223 0.186 0.000 2.292 21 L HA 0.436 4.776 4.340 -0.000 0.000 0.284 21 L C 0.470 177.381 176.870 0.070 0.000 1.065 21 L CA -0.340 54.584 54.840 0.140 0.000 0.806 21 L CB 1.197 43.303 42.059 0.078 0.000 1.175 21 L HN 0.513 nan 8.230 nan 0.000 0.431 22 E N 2.006 122.167 120.200 -0.065 0.000 2.194 22 E HA 0.116 4.466 4.350 -0.000 0.000 0.284 22 E C -0.715 175.748 176.600 -0.228 0.000 1.035 22 E CA -0.233 55.868 56.400 -0.497 0.000 0.836 22 E CB 1.213 30.542 29.700 -0.619 0.000 1.070 22 E HN 0.500 nan 8.360 nan 0.000 0.401 23 S N 4.690 120.259 115.700 -0.219 0.000 2.422 23 S HA 0.089 4.558 4.470 -0.000 0.000 0.298 23 S C 0.349 174.941 174.600 -0.013 0.000 1.118 23 S CA -0.698 57.461 58.200 -0.069 0.000 1.083 23 S CB 0.366 63.524 63.200 -0.071 0.000 0.971 23 S HN 0.752 nan 8.310 nan 0.000 0.478 24 W N 6.085 127.320 121.300 -0.109 0.000 2.353 24 W HA -0.075 4.585 4.660 -0.000 0.000 0.319 24 W C 2.066 178.546 176.519 -0.066 0.000 1.207 24 W CA 2.090 59.384 57.345 -0.085 0.000 1.291 24 W CB -1.032 28.395 29.460 -0.054 0.000 1.159 24 W HN 0.813 nan 8.180 nan 0.000 0.478 25 A N 0.626 123.319 122.820 -0.212 0.000 1.873 25 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 25 A C 2.082 179.490 177.584 -0.292 0.000 1.193 25 A CA 2.208 54.000 52.037 -0.409 0.000 0.629 25 A CB -1.284 17.628 19.000 -0.147 0.000 0.826 25 A HN 0.359 nan 8.150 nan 0.000 0.447 26 L N 0.010 121.116 121.223 -0.197 0.000 2.042 26 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 26 L C 2.806 179.535 176.870 -0.234 0.000 1.076 26 L CA 2.273 56.961 54.840 -0.253 0.000 0.749 26 L CB -1.668 40.251 42.059 -0.234 0.000 0.893 26 L HN 0.395 nan 8.230 nan 0.000 0.432 27 S N -0.803 114.776 115.700 -0.202 0.000 2.359 27 S HA -0.206 4.264 4.470 -0.000 0.000 0.224 27 S C 1.859 176.352 174.600 -0.179 0.000 1.035 27 S CA 0.967 59.068 58.200 -0.166 0.000 1.018 27 S CB -0.097 63.031 63.200 -0.119 0.000 0.876 27 S HN 0.450 nan 8.310 nan 0.000 0.448 28 Q N 0.643 120.279 119.800 -0.273 0.000 2.045 28 Q HA -0.108 4.232 4.340 -0.000 0.000 0.206 28 Q C 2.479 178.361 176.000 -0.197 0.000 0.991 28 Q CA 1.327 56.963 55.803 -0.279 0.000 0.851 28 Q CB -1.008 27.428 28.738 -0.503 0.000 0.911 28 Q HN 0.443 nan 8.270 nan 0.000 0.418 29 V N 1.114 120.904 119.914 -0.205 0.000 2.295 29 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 29 V C 2.364 178.381 176.094 -0.128 0.000 1.049 29 V CA 1.864 64.078 62.300 -0.144 0.000 1.024 29 V CB -1.067 30.675 31.823 -0.134 0.000 0.648 29 V HN 0.369 nan 8.190 nan 0.000 0.447 30 A N -0.672 122.057 122.820 -0.151 0.000 2.015 30 A HA 0.233 4.553 4.320 -0.000 0.000 0.219 30 A C 2.070 179.600 177.584 -0.089 0.000 1.163 30 A CA 1.418 53.382 52.037 -0.122 0.000 0.646 30 A CB -0.678 18.243 19.000 -0.132 0.000 0.806 30 A HN 1.378 nan 8.150 nan 0.000 0.448 31 G N -1.402 107.345 108.800 -0.088 0.000 2.137 31 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.237 31 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.237 31 G C 0.054 174.925 174.900 -0.048 0.000 1.002 31 G CA 0.643 45.706 45.100 -0.062 0.000 0.702 31 G HN 1.613 nan 8.290 nan 0.000 0.515 32 M N -2.947 116.621 119.600 -0.054 0.000 2.694 32 M HA 0.586 5.065 4.480 -0.000 0.000 0.276 32 M C -3.179 173.096 176.300 -0.042 0.000 1.167 32 M CA -2.099 53.182 55.300 -0.032 0.000 0.849 32 M CB 1.616 34.203 32.600 -0.022 0.000 1.705 32 M HN -0.099 nan 8.290 nan 0.000 0.504 33 P HA 0.170 nan 4.420 nan 0.000 0.263 33 P C -0.935 176.316 177.300 -0.082 0.000 1.195 33 P CA -0.002 63.056 63.100 -0.070 0.000 0.762 33 P CB 0.673 32.395 31.700 0.036 0.000 0.799 34 V N 5.577 125.353 119.914 -0.230 0.000 2.417 34 V HA 0.377 4.497 4.120 -0.000 0.000 0.291 34 V C -0.042 175.865 176.094 -0.311 0.000 1.024 34 V CA -0.373 61.834 62.300 -0.154 0.000 0.861 34 V CB 0.808 32.544 31.823 -0.145 0.000 0.985 34 V HN 0.323 nan 8.190 nan 0.000 0.436 35 F N 4.684 124.626 119.950 -0.012 0.000 2.458 35 F HA 0.615 5.142 4.527 -0.000 0.000 0.336 35 F C 0.028 175.829 175.800 0.002 0.000 1.114 35 F CA -0.706 57.297 58.000 0.005 0.000 0.987 35 F CB 1.600 40.609 39.000 0.015 0.000 1.130 35 F HN 0.182 nan 8.300 nan 0.000 0.458 36 L N 3.678 124.991 121.223 0.150 0.000 2.265 36 L HA 0.422 4.762 4.340 -0.000 0.000 0.289 36 L C -0.211 176.726 176.870 0.113 0.000 1.033 36 L CA -1.024 53.873 54.840 0.096 0.000 0.814 36 L CB 1.290 43.382 42.059 0.055 0.000 1.203 36 L HN 0.392 nan 8.230 nan 0.000 0.423 37 K N 2.986 123.441 120.400 0.091 0.000 2.219 37 K HA 0.200 4.519 4.320 -0.000 0.000 0.280 37 K C -0.624 176.017 176.600 0.068 0.000 1.104 37 K CA -0.350 55.985 56.287 0.080 0.000 0.925 37 K CB 0.072 32.606 32.500 0.058 0.000 1.261 37 K HN 0.576 nan 8.250 nan 0.000 0.445 38 C N 5.608 124.953 119.300 0.076 0.000 2.773 38 C HA 0.113 4.573 4.460 -0.000 0.000 0.442 38 C C 1.028 176.065 174.990 0.079 0.000 1.028 38 C CA -0.624 58.437 59.018 0.072 0.000 1.164 38 C CB -1.288 26.493 27.740 0.068 0.000 1.593 38 C HN 0.724 nan 8.230 nan 0.000 0.557 39 E N 2.137 122.392 120.200 0.091 0.000 2.511 39 E HA -0.085 4.265 4.350 -0.000 0.000 0.196 39 E C 1.800 178.462 176.600 0.103 0.000 1.066 39 E CA 0.363 56.836 56.400 0.123 0.000 0.871 39 E CB -0.123 29.693 29.700 0.193 0.000 0.863 39 E HN 0.844 nan 8.360 nan 0.000 0.520 40 N N 0.614 119.362 118.700 0.080 0.000 2.459 40 N HA -0.094 4.646 4.740 -0.000 0.000 0.181 40 N C 1.349 176.881 175.510 0.037 0.000 1.046 40 N CA 0.885 53.969 53.050 0.057 0.000 0.904 40 N CB -0.166 38.352 38.487 0.053 0.000 0.964 40 N HN 0.090 nan 8.380 nan 0.000 0.444 41 V N -2.592 117.348 119.914 0.043 0.000 3.039 41 V HA 0.304 4.424 4.120 -0.000 0.000 0.369 41 V C 0.191 176.300 176.094 0.025 0.000 1.344 41 V CA -0.661 61.656 62.300 0.030 0.000 1.270 41 V CB -0.268 31.578 31.823 0.037 0.000 1.284 41 V HN -0.065 nan 8.190 nan 0.000 0.518 42 Q N 2.058 121.870 119.800 0.020 0.000 2.259 42 Q HA 0.375 4.715 4.340 -0.000 0.000 0.246 42 Q C -1.356 174.597 176.000 -0.078 0.000 0.920 42 Q CA -1.861 53.948 55.803 0.010 0.000 0.895 42 Q CB 2.033 30.793 28.738 0.038 0.000 1.220 42 Q HN 0.229 nan 8.270 nan 0.000 0.439 43 P HA -0.235 nan 4.420 nan 0.000 0.218 43 P C 0.940 177.932 177.300 -0.514 0.000 1.154 43 P CA 1.921 64.817 63.100 -0.340 0.000 0.872 43 P CB 0.138 31.568 31.700 -0.451 0.000 0.790 44 S N -2.578 112.838 115.700 -0.473 0.000 2.593 44 S HA 0.321 4.791 4.470 -0.000 0.000 0.217 44 S C 1.598 176.097 174.600 -0.168 0.000 0.966 44 S CA 0.599 58.588 58.200 -0.351 0.000 0.914 44 S CB -0.671 62.383 63.200 -0.245 0.000 0.776 44 S HN 0.380 nan 8.310 nan 0.000 0.523 45 G N 0.408 109.131 108.800 -0.128 0.000 2.201 45 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.212 45 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.212 45 G C 0.122 174.996 174.900 -0.043 0.000 0.994 45 G CA 0.205 45.265 45.100 -0.067 0.000 0.644 45 G HN 1.730 nan 8.290 nan 0.000 0.508 46 S N -1.181 114.479 115.700 -0.067 0.000 2.636 46 S HA 0.614 5.084 4.470 -0.000 0.000 0.268 46 S C 0.745 175.299 174.600 -0.077 0.000 1.159 46 S CA 0.100 58.271 58.200 -0.048 0.000 0.815 46 S CB 0.177 63.300 63.200 -0.129 0.000 1.130 46 S HN 1.406 nan 8.310 nan 0.000 0.471 47 F N 1.032 120.981 119.950 -0.002 0.000 2.333 47 F HA 0.224 4.751 4.527 -0.000 0.000 0.300 47 F C 1.936 177.771 175.800 0.058 0.000 1.083 47 F CA 0.805 58.801 58.000 -0.007 0.000 1.395 47 F CB -0.608 38.339 39.000 -0.089 0.000 1.056 47 F HN 0.447 nan 8.300 nan 0.000 0.529 48 K N 1.115 120.923 120.400 -0.987 0.000 2.144 48 K HA -0.253 4.067 4.320 -0.000 0.000 0.209 48 K C 2.028 178.624 176.600 -0.006 0.000 1.047 48 K CA 1.795 57.776 56.287 -0.509 0.000 0.927 48 K CB -0.981 31.252 32.500 -0.446 0.000 0.716 48 K HN 0.423 nan 8.250 nan 0.000 0.454 49 I N 1.791 122.366 120.570 0.009 0.000 2.530 49 I HA -0.259 3.911 4.170 -0.000 0.000 0.257 49 I C 2.131 178.395 176.117 0.245 0.000 1.179 49 I CA 1.197 62.585 61.300 0.147 0.000 1.440 49 I CB -0.148 37.926 38.000 0.123 0.000 1.087 49 I HN 0.092 nan 8.210 nan 0.000 0.440 50 R N -0.124 120.511 120.500 0.226 0.000 2.082 50 R HA -0.102 4.238 4.340 -0.000 0.000 0.228 50 R C 2.331 178.723 176.300 0.155 0.000 1.140 50 R CA 1.642 57.824 56.100 0.137 0.000 0.920 50 R CB -1.334 29.035 30.300 0.115 0.000 0.828 50 R HN 0.486 nan 8.270 nan 0.000 0.430 51 G N 0.954 109.798 108.800 0.074 0.000 2.414 51 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.215 51 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.215 51 G C 1.508 176.403 174.900 -0.010 0.000 1.188 51 G CA 0.603 45.533 45.100 -0.283 0.000 0.783 51 G HN 0.156 nan 8.290 nan 0.000 0.537 52 I N 1.333 121.924 120.570 0.035 0.000 2.286 52 I HA -0.100 4.070 4.170 -0.000 0.000 0.248 52 I C 3.040 179.285 176.117 0.214 0.000 1.115 52 I CA 0.934 62.286 61.300 0.087 0.000 1.392 52 I CB -0.377 37.654 38.000 0.052 0.000 1.065 52 I HN 0.270 nan 8.210 nan 0.000 0.418 53 G N -0.386 108.573 108.800 0.264 0.000 2.418 53 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 53 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 53 G C 1.628 176.673 174.900 0.242 0.000 1.158 53 G CA 0.752 46.079 45.100 0.379 0.000 0.771 53 G HN 0.449 nan 8.290 nan 0.000 0.545 54 H N -0.716 118.414 119.070 0.100 0.000 2.389 54 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 54 H C 2.226 177.560 175.328 0.010 0.000 1.081 54 H CA 1.272 57.329 56.048 0.015 0.000 1.345 54 H CB -0.123 29.648 29.762 0.016 0.000 1.393 54 H HN 0.329 nan 8.280 nan 0.000 0.520 55 F N 1.234 121.093 119.950 -0.152 0.000 2.069 55 F HA -0.267 4.259 4.527 -0.000 0.000 0.298 55 F C 2.709 178.378 175.800 -0.217 0.000 1.113 55 F CA 1.841 59.687 58.000 -0.258 0.000 1.214 55 F CB -0.853 38.003 39.000 -0.239 0.000 0.978 55 F HN 0.213 nan 8.300 nan 0.000 0.474 56 C N 0.458 119.811 119.300 0.089 0.000 2.429 56 C HA -0.190 4.270 4.460 -0.000 0.000 0.277 56 C C 2.709 177.645 174.990 -0.091 0.000 1.262 56 C CA 1.250 60.288 59.018 0.032 0.000 1.733 56 C CB -1.333 26.515 27.740 0.180 0.000 2.010 56 C HN 0.563 nan 8.230 nan 0.000 0.483 57 Q N 0.289 120.034 119.800 -0.093 0.000 2.124 57 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 57 Q C 2.207 178.062 176.000 -0.241 0.000 0.977 57 Q CA 1.166 56.879 55.803 -0.150 0.000 0.850 57 Q CB -0.168 28.433 28.738 -0.229 0.000 0.901 57 Q HN 0.641 nan 8.270 nan 0.000 0.429 58 E N 0.250 120.214 120.200 -0.394 0.000 2.072 58 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 58 E C 1.955 178.347 176.600 -0.346 0.000 0.985 58 E CA 0.902 57.062 56.400 -0.401 0.000 0.801 58 E CB -0.079 29.297 29.700 -0.539 0.000 0.750 58 E HN 0.350 nan 8.360 nan 0.000 0.452 59 M N 0.277 119.615 119.600 -0.437 0.000 2.213 59 M HA -0.076 4.404 4.480 -0.000 0.000 0.263 59 M C 2.242 178.425 176.300 -0.195 0.000 1.062 59 M CA 1.083 56.178 55.300 -0.343 0.000 1.105 59 M CB -1.237 31.136 32.600 -0.379 0.000 1.385 59 M HN 0.026 nan 8.290 nan 0.000 0.417 60 A N 0.687 123.408 122.820 -0.164 0.000 1.858 60 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 60 A C 2.304 179.830 177.584 -0.097 0.000 1.190 60 A CA 1.732 53.706 52.037 -0.104 0.000 0.617 60 A CB -0.557 18.402 19.000 -0.067 0.000 0.827 60 A HN 0.457 nan 8.150 nan 0.000 0.443 61 K N -0.404 119.928 120.400 -0.113 0.000 2.074 61 K HA -0.177 4.142 4.320 -0.000 0.000 0.209 61 K C 2.010 178.559 176.600 -0.086 0.000 1.048 61 K CA 1.733 57.964 56.287 -0.093 0.000 0.926 61 K CB -0.171 32.266 32.500 -0.104 0.000 0.713 61 K HN 0.415 nan 8.250 nan 0.000 0.444 62 K N 0.010 120.344 120.400 -0.109 0.000 2.574 62 K HA -0.082 4.238 4.320 -0.000 0.000 0.193 62 K C 0.291 176.851 176.600 -0.066 0.000 1.035 62 K CA 0.685 56.918 56.287 -0.091 0.000 0.982 62 K CB 0.042 32.471 32.500 -0.118 0.000 0.795 62 K HN 0.394 nan 8.250 nan 0.000 0.491 63 G N 0.807 109.568 108.800 -0.064 0.000 2.203 63 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.231 63 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.231 63 G C -0.147 174.729 174.900 -0.039 0.000 1.058 63 G CA -0.045 45.028 45.100 -0.044 0.000 0.781 63 G HN 0.362 nan 8.290 nan 0.000 0.496 64 C N -0.079 119.185 119.300 -0.061 0.000 2.585 64 C HA 0.724 5.184 4.460 -0.000 0.000 0.406 64 C C 1.712 176.660 174.990 -0.069 0.000 1.312 64 C CA -0.247 58.736 59.018 -0.058 0.000 1.924 64 C CB 0.334 28.022 27.740 -0.086 0.000 2.578 64 C HN 0.559 nan 8.230 nan 0.000 0.580 65 R N 1.746 122.210 120.500 -0.061 0.000 2.365 65 R HA 0.314 4.653 4.340 -0.000 0.000 0.223 65 R C 0.033 176.222 176.300 -0.186 0.000 0.899 65 R CA 0.335 56.385 56.100 -0.083 0.000 1.059 65 R CB -0.202 30.093 30.300 -0.007 0.000 1.086 65 R HN 0.806 nan 8.270 nan 0.000 0.522 66 H N -0.366 118.457 119.070 -0.412 0.000 3.099 66 H HA 0.324 4.880 4.556 -0.000 0.000 0.342 66 H C -1.511 173.459 175.328 -0.597 0.000 1.054 66 H CA -0.597 55.011 56.048 -0.733 0.000 1.328 66 H CB 0.939 29.729 29.762 -1.620 0.000 1.876 66 H HN -0.079 nan 8.280 nan 0.000 0.495 67 L N 4.706 125.747 121.223 -0.303 0.000 2.307 67 L HA 0.526 4.866 4.340 -0.000 0.000 0.284 67 L C 0.076 176.939 176.870 -0.013 0.000 1.023 67 L CA -0.943 53.837 54.840 -0.098 0.000 0.810 67 L CB 1.944 43.958 42.059 -0.076 0.000 1.231 67 L HN 0.225 nan 8.230 nan 0.000 0.423 68 V N 3.035 123.003 119.914 0.090 0.000 2.914 68 V HA 0.708 4.828 4.120 -0.000 0.000 0.314 68 V C -1.262 174.894 176.094 0.104 0.000 1.084 68 V CA -0.383 62.007 62.300 0.149 0.000 0.963 68 V CB 2.161 34.169 31.823 0.309 0.000 1.025 68 V HN 0.934 nan 8.190 nan 0.000 0.432 69 C N 3.531 122.886 119.300 0.093 0.000 3.082 69 C HA 0.648 5.108 4.460 -0.000 0.000 0.324 69 C C 0.775 175.820 174.990 0.093 0.000 1.210 69 C CA 0.225 59.286 59.018 0.070 0.000 1.366 69 C CB 1.452 29.222 27.740 0.050 0.000 1.756 69 C HN 1.158 nan 8.230 nan 0.000 0.485 70 S N 1.768 117.541 115.700 0.123 0.000 2.568 70 S HA 0.243 4.713 4.470 -0.000 0.000 0.232 70 S C 0.223 175.053 174.600 0.383 0.000 0.975 70 S CA 0.039 58.350 58.200 0.186 0.000 0.949 70 S CB 0.113 63.356 63.200 0.072 0.000 0.829 70 S HN 1.028 nan 8.310 nan 0.000 0.479 71 S N 0.715 116.562 115.700 0.245 0.000 2.422 71 S HA 0.603 5.073 4.470 -0.000 0.000 0.308 71 S C 1.008 175.687 174.600 0.132 0.000 1.097 71 S CA -0.265 58.053 58.200 0.197 0.000 1.099 71 S CB 0.797 64.067 63.200 0.115 0.000 0.976 71 S HN 0.473 nan 8.310 nan 0.000 0.471 72 G N 3.527 112.403 108.800 0.126 0.000 3.042 72 G HA2 0.352 4.312 3.960 -0.000 0.000 0.212 72 G HA3 0.352 4.312 3.960 -0.000 0.000 0.212 72 G C 0.678 175.607 174.900 0.048 0.000 1.166 72 G CA 0.162 45.314 45.100 0.087 0.000 0.767 72 G HN 0.834 nan 8.290 nan 0.000 0.546 73 G N 0.498 109.319 108.800 0.034 0.000 2.666 73 G HA2 0.113 4.073 3.960 -0.000 0.000 0.207 73 G HA3 0.113 4.073 3.960 -0.000 0.000 0.207 73 G C 1.050 175.951 174.900 0.001 0.000 1.481 73 G CA -0.174 44.932 45.100 0.010 0.000 1.071 73 G HN 0.101 nan 8.290 nan 0.000 0.572 74 N N 0.412 119.101 118.700 -0.019 0.000 2.166 74 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 74 N C 2.380 177.858 175.510 -0.054 0.000 1.019 74 N CA 1.252 54.273 53.050 -0.048 0.000 0.856 74 N CB -0.382 38.056 38.487 -0.082 0.000 0.993 74 N HN 0.420 nan 8.380 nan 0.000 0.426 75 A N 1.027 123.827 122.820 -0.033 0.000 1.877 75 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 75 A C 2.435 180.021 177.584 0.004 0.000 1.186 75 A CA 1.937 53.963 52.037 -0.018 0.000 0.620 75 A CB -1.213 17.798 19.000 0.020 0.000 0.822 75 A HN 0.351 nan 8.150 nan 0.000 0.443 76 G N 0.013 108.826 108.800 0.022 0.000 2.421 76 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 76 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 76 G C 1.534 176.453 174.900 0.032 0.000 1.171 76 G CA 1.112 46.234 45.100 0.036 0.000 0.775 76 G HN 0.474 nan 8.290 nan 0.000 0.543 77 I N 1.398 121.981 120.570 0.021 0.000 2.208 77 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 77 I C 3.305 179.452 176.117 0.049 0.000 1.097 77 I CA 1.019 62.334 61.300 0.026 0.000 1.363 77 I CB -0.275 37.727 38.000 0.002 0.000 1.051 77 I HN 0.263 nan 8.210 nan 0.000 0.413 78 A N 0.857 123.693 122.820 0.027 0.000 1.877 78 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 78 A C 2.589 180.245 177.584 0.120 0.000 1.186 78 A CA 1.906 53.981 52.037 0.063 0.000 0.620 78 A CB -0.915 18.093 19.000 0.015 0.000 0.822 78 A HN 0.427 nan 8.150 nan 0.000 0.443 79 A N 0.021 122.884 122.820 0.071 0.000 1.873 79 A HA 0.036 4.356 4.320 -0.000 0.000 0.218 79 A C 2.571 180.183 177.584 0.046 0.000 1.193 79 A CA 2.738 54.812 52.037 0.062 0.000 0.629 79 A CB -1.294 17.726 19.000 0.033 0.000 0.826 79 A HN 1.206 nan 8.150 nan 0.000 0.447 80 A N -1.568 121.275 122.820 0.038 0.000 1.892 80 A HA -0.183 4.136 4.320 -0.000 0.000 0.218 80 A C 2.182 179.759 177.584 -0.012 0.000 1.188 80 A CA 1.939 53.980 52.037 0.005 0.000 0.631 80 A CB -0.993 18.019 19.000 0.020 0.000 0.822 80 A HN 0.822 nan 8.150 nan 0.000 0.447 81 Y N 0.559 120.810 120.300 -0.081 0.000 2.097 81 Y HA -0.159 4.391 4.550 -0.000 0.000 0.282 81 Y C 2.712 178.475 175.900 -0.228 0.000 1.152 81 Y CA 1.721 59.746 58.100 -0.126 0.000 1.136 81 Y CB -0.645 37.765 38.460 -0.084 0.000 0.975 81 Y HN 0.319 nan 8.280 nan 0.000 0.498 82 A N 0.610 123.393 122.820 -0.062 0.000 1.883 82 A HA -0.182 4.137 4.320 -0.000 0.000 0.217 82 A C 2.445 179.852 177.584 -0.295 0.000 1.186 82 A CA 2.255 54.173 52.037 -0.198 0.000 0.624 82 A CB -1.648 17.487 19.000 0.225 0.000 0.822 82 A HN 0.667 nan 8.150 nan 0.000 0.444 83 A N -0.503 122.223 122.820 -0.157 0.000 1.883 83 A HA -0.214 4.105 4.320 -0.000 0.000 0.217 83 A C 2.273 179.706 177.584 -0.252 0.000 1.186 83 A CA 1.913 53.850 52.037 -0.167 0.000 0.624 83 A CB -0.563 18.352 19.000 -0.143 0.000 0.822 83 A HN 0.555 nan 8.150 nan 0.000 0.444 84 R N -0.471 119.848 120.500 -0.302 0.000 2.080 84 R HA -0.150 4.190 4.340 -0.000 0.000 0.236 84 R C 1.813 177.876 176.300 -0.395 0.000 1.137 84 R CA 1.667 57.578 56.100 -0.316 0.000 0.943 84 R CB -0.174 29.939 30.300 -0.311 0.000 0.846 84 R HN 0.263 nan 8.270 nan 0.000 0.431 85 K N 0.480 120.491 120.400 -0.649 0.000 2.360 85 K HA -0.119 4.201 4.320 -0.000 0.000 0.201 85 K C 1.727 178.082 176.600 -0.407 0.000 1.046 85 K CA 0.914 56.769 56.287 -0.720 0.000 0.940 85 K CB -0.003 31.614 32.500 -1.470 0.000 0.748 85 K HN 0.353 nan 8.250 nan 0.000 0.465 86 L N -0.631 120.418 121.223 -0.290 0.000 2.616 86 L HA 0.127 4.466 4.340 -0.000 0.000 0.229 86 L C 0.905 177.714 176.870 -0.102 0.000 1.110 86 L CA 0.240 55.034 54.840 -0.076 0.000 0.884 86 L CB 0.050 42.106 42.059 -0.005 0.000 1.115 86 L HN 0.279 nan 8.230 nan 0.000 0.481 87 G N 1.481 110.190 108.800 -0.151 0.000 2.198 87 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.260 87 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.260 87 G C 0.091 174.904 174.900 -0.145 0.000 1.025 87 G CA 0.152 45.172 45.100 -0.134 0.000 0.769 87 G HN 0.324 nan 8.290 nan 0.000 0.507 88 I N 0.441 120.905 120.570 -0.176 0.000 2.441 88 I HA 0.324 4.494 4.170 -0.000 0.000 0.295 88 I C -2.050 173.876 176.117 -0.318 0.000 0.994 88 I CA -2.693 58.471 61.300 -0.225 0.000 1.144 88 I CB 1.994 39.873 38.000 -0.202 0.000 1.314 88 I HN -0.179 nan 8.210 nan 0.000 0.445 89 P HA 0.072 nan 4.420 nan 0.000 0.265 89 P C -1.015 175.864 177.300 -0.701 0.000 1.193 89 P CA -0.005 62.722 63.100 -0.621 0.000 0.765 89 P CB 0.604 31.747 31.700 -0.928 0.000 0.823 90 A N 2.757 125.341 122.820 -0.393 0.000 2.331 90 A HA 0.649 4.969 4.320 -0.000 0.000 0.320 90 A C -0.407 177.128 177.584 -0.082 0.000 1.138 90 A CA -0.280 51.623 52.037 -0.223 0.000 0.790 90 A CB 0.761 19.682 19.000 -0.133 0.000 1.206 90 A HN 0.406 nan 8.150 nan 0.000 0.470 91 T N 3.808 118.379 114.554 0.028 0.000 2.840 91 T HA 0.474 4.824 4.350 -0.000 0.000 0.287 91 T C -0.483 174.281 174.700 0.107 0.000 0.991 91 T CA -0.224 61.953 62.100 0.128 0.000 0.964 91 T CB 0.499 69.533 68.868 0.277 0.000 0.954 91 T HN 0.441 nan 8.240 nan 0.000 0.438 92 I N 3.885 124.506 120.570 0.085 0.000 2.354 92 I HA 0.445 4.615 4.170 -0.000 0.000 0.292 92 I C 0.032 176.198 176.117 0.082 0.000 0.989 92 I CA -1.059 60.290 61.300 0.080 0.000 1.188 92 I CB 1.368 39.408 38.000 0.067 0.000 1.342 92 I HN 0.333 nan 8.210 nan 0.000 0.457 93 V N 7.965 127.925 119.914 0.078 0.000 2.376 93 V HA 0.553 4.673 4.120 -0.000 0.000 0.287 93 V C -1.015 175.105 176.094 0.043 0.000 1.015 93 V CA -0.331 62.000 62.300 0.051 0.000 0.834 93 V CB 1.394 33.234 31.823 0.029 0.000 1.001 93 V HN 0.457 nan 8.190 nan 0.000 0.428 94 L N 7.786 129.044 121.223 0.059 0.000 2.286 94 L HA 0.784 5.124 4.340 -0.000 0.000 0.265 94 L C -2.345 174.559 176.870 0.058 0.000 1.012 94 L CA -2.321 52.576 54.840 0.095 0.000 0.818 94 L CB 1.813 43.949 42.059 0.128 0.000 1.337 94 L HN 0.406 nan 8.230 nan 0.000 0.438 95 P HA 0.167 nan 4.420 nan 0.000 0.274 95 P C 0.047 177.381 177.300 0.057 0.000 1.246 95 P CA -0.276 62.860 63.100 0.060 0.000 0.795 95 P CB 1.007 32.769 31.700 0.104 0.000 1.006 96 E N 0.269 120.492 120.200 0.039 0.000 2.267 96 E HA -0.138 4.212 4.350 -0.000 0.000 0.197 96 E C 1.772 178.396 176.600 0.040 0.000 0.998 96 E CA 1.543 57.963 56.400 0.034 0.000 0.830 96 E CB -0.292 29.422 29.700 0.024 0.000 0.751 96 E HN 0.506 nan 8.360 nan 0.000 0.491 97 S N 0.236 115.966 115.700 0.051 0.000 2.481 97 S HA -0.053 4.417 4.470 -0.000 0.000 0.231 97 S C 1.082 175.713 174.600 0.053 0.000 0.996 97 S CA 0.122 58.352 58.200 0.051 0.000 0.942 97 S CB -0.334 62.901 63.200 0.059 0.000 0.768 97 S HN -0.033 nan 8.310 nan 0.000 0.520 98 T N 3.557 118.148 114.554 0.062 0.000 2.905 98 T HA 0.116 4.465 4.350 -0.000 0.000 0.299 98 T C 0.264 174.991 174.700 0.045 0.000 1.024 98 T CA 0.277 62.414 62.100 0.062 0.000 1.151 98 T CB 0.523 69.434 68.868 0.071 0.000 0.987 98 T HN 0.445 nan 8.240 nan 0.000 0.535 99 S N 2.968 118.692 115.700 0.040 0.000 2.562 99 S HA 0.104 4.574 4.470 -0.000 0.000 0.281 99 S C 1.437 176.055 174.600 0.030 0.000 1.333 99 S CA -0.973 57.246 58.200 0.032 0.000 1.052 99 S CB 0.200 63.416 63.200 0.027 0.000 0.884 99 S HN 0.650 nan 8.310 nan 0.000 0.506 100 L N 4.508 125.746 121.223 0.025 0.000 2.083 100 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 100 L C 2.631 179.514 176.870 0.022 0.000 1.083 100 L CA 2.435 57.289 54.840 0.023 0.000 0.752 100 L CB -1.409 40.662 42.059 0.020 0.000 0.899 100 L HN 0.997 nan 8.230 nan 0.000 0.433 101 Q N -1.445 118.368 119.800 0.020 0.000 2.170 101 Q HA -0.156 4.184 4.340 -0.000 0.000 0.203 101 Q C 1.914 177.926 176.000 0.020 0.000 0.976 101 Q CA 1.870 57.684 55.803 0.018 0.000 0.858 101 Q CB -0.722 28.025 28.738 0.016 0.000 0.907 101 Q HN 0.353 nan 8.270 nan 0.000 0.433 102 V N 1.164 121.093 119.914 0.024 0.000 2.307 102 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 102 V C 2.459 178.571 176.094 0.030 0.000 1.045 102 V CA 1.430 63.747 62.300 0.028 0.000 1.024 102 V CB -0.401 31.443 31.823 0.035 0.000 0.651 102 V HN 0.243 nan 8.190 nan 0.000 0.449 103 V N -0.174 119.759 119.914 0.032 0.000 2.287 103 V HA -0.364 3.756 4.120 -0.000 0.000 0.248 103 V C 2.500 178.609 176.094 0.026 0.000 1.053 103 V CA 2.278 64.597 62.300 0.032 0.000 1.027 103 V CB -0.826 31.015 31.823 0.030 0.000 0.646 103 V HN 0.582 nan 8.190 nan 0.000 0.447 104 Q N -0.554 119.259 119.800 0.022 0.000 2.084 104 Q HA -0.263 4.077 4.340 -0.000 0.000 0.202 104 Q C 2.475 178.486 176.000 0.017 0.000 0.978 104 Q CA 1.829 57.643 55.803 0.018 0.000 0.844 104 Q CB -0.286 28.461 28.738 0.016 0.000 0.898 104 Q HN 0.421 nan 8.270 nan 0.000 0.426 105 R N 1.101 121.612 120.500 0.018 0.000 2.081 105 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 105 R C 1.889 178.201 176.300 0.020 0.000 1.131 105 R CA 1.447 57.558 56.100 0.017 0.000 0.960 105 R CB -0.566 29.744 30.300 0.016 0.000 0.856 105 R HN 0.257 nan 8.270 nan 0.000 0.436 106 L N 0.065 121.302 121.223 0.023 0.000 2.093 106 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 106 L C 2.473 179.354 176.870 0.018 0.000 1.085 106 L CA 1.416 56.270 54.840 0.024 0.000 0.755 106 L CB -0.447 41.631 42.059 0.031 0.000 0.904 106 L HN 0.306 nan 8.230 nan 0.000 0.435 107 Q N -0.185 119.625 119.800 0.016 0.000 2.224 107 Q HA -0.115 4.225 4.340 -0.000 0.000 0.203 107 Q C 2.291 178.295 176.000 0.006 0.000 0.970 107 Q CA 1.182 56.991 55.803 0.010 0.000 0.865 107 Q CB -0.315 28.431 28.738 0.012 0.000 0.922 107 Q HN 0.604 nan 8.270 nan 0.000 0.445 108 G N 0.909 109.715 108.800 0.010 0.000 2.448 108 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 108 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 108 G C 1.204 176.110 174.900 0.011 0.000 1.127 108 G CA 0.434 45.540 45.100 0.010 0.000 0.766 108 G HN 0.165 nan 8.290 nan 0.000 0.552 109 E N 0.096 120.304 120.200 0.013 0.000 2.479 109 E HA 0.171 4.521 4.350 -0.000 0.000 0.193 109 E C 1.728 178.315 176.600 -0.021 0.000 1.049 109 E CA 0.455 56.863 56.400 0.013 0.000 0.870 109 E CB 0.028 29.749 29.700 0.035 0.000 0.944 109 E HN 0.406 nan 8.360 nan 0.000 0.492 110 G N 1.016 109.802 108.800 -0.024 0.000 2.136 110 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.242 110 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.242 110 G C 0.374 175.246 174.900 -0.047 0.000 0.989 110 G CA 0.272 45.346 45.100 -0.042 0.000 0.682 110 G HN 0.478 nan 8.290 nan 0.000 0.522 111 A N -0.032 122.771 122.820 -0.027 0.000 2.312 111 A HA 0.776 5.095 4.320 -0.000 0.000 0.328 111 A C 0.361 177.947 177.584 0.003 0.000 1.158 111 A CA 0.172 52.196 52.037 -0.021 0.000 0.821 111 A CB 0.633 19.629 19.000 -0.007 0.000 1.170 111 A HN 1.015 nan 8.150 nan 0.000 0.490 112 E N 0.507 120.718 120.200 0.019 0.000 2.319 112 E HA 0.530 4.880 4.350 -0.000 0.000 0.268 112 E C -1.181 175.450 176.600 0.052 0.000 1.050 112 E CA -0.694 55.730 56.400 0.040 0.000 0.878 112 E CB 1.291 31.030 29.700 0.065 0.000 1.066 112 E HN 0.166 nan 8.360 nan 0.000 0.406 113 V N 2.750 122.693 119.914 0.049 0.000 2.376 113 V HA 0.161 4.281 4.120 -0.000 0.000 0.287 113 V C -0.585 175.539 176.094 0.050 0.000 1.015 113 V CA -0.709 61.621 62.300 0.051 0.000 0.834 113 V CB 1.020 32.869 31.823 0.044 0.000 1.001 113 V HN 0.681 nan 8.190 nan 0.000 0.428 114 Q N 4.772 124.605 119.800 0.056 0.000 2.303 114 Q HA 0.524 4.864 4.340 -0.000 0.000 0.257 114 Q C -1.184 174.836 176.000 0.034 0.000 0.941 114 Q CA -0.706 55.124 55.803 0.044 0.000 0.931 114 Q CB 1.977 30.744 28.738 0.049 0.000 1.215 114 Q HN 0.456 nan 8.270 nan 0.000 0.437 115 L N 3.762 125.002 121.223 0.027 0.000 2.264 115 L HA 0.427 4.767 4.340 -0.000 0.000 0.287 115 L C 0.135 177.010 176.870 0.010 0.000 1.039 115 L CA -0.047 54.807 54.840 0.023 0.000 0.829 115 L CB 0.201 42.277 42.059 0.027 0.000 1.211 115 L HN 0.674 nan 8.230 nan 0.000 0.427 116 T N -0.733 113.819 114.554 -0.003 0.000 2.952 116 T HA 0.828 5.178 4.350 -0.000 0.000 0.305 116 T C -0.036 174.646 174.700 -0.029 0.000 1.064 116 T CA -0.325 61.765 62.100 -0.017 0.000 1.008 116 T CB 2.422 71.272 68.868 -0.029 0.000 1.078 116 T HN 1.066 nan 8.240 nan 0.000 0.459 117 G N 1.732 110.518 108.800 -0.024 0.000 2.675 117 G HA2 0.035 3.995 3.960 -0.000 0.000 0.686 117 G HA3 0.035 3.995 3.960 -0.000 0.000 0.686 117 G C -0.073 174.827 174.900 -0.001 0.000 1.215 117 G CA 0.021 45.106 45.100 -0.026 0.000 0.777 117 G HN 0.982 nan 8.290 nan 0.000 0.638 118 K N -0.353 120.051 120.400 0.007 0.000 2.166 118 K HA 0.454 4.774 4.320 -0.000 0.000 0.201 118 K C 1.228 177.856 176.600 0.046 0.000 1.052 118 K CA 1.388 57.690 56.287 0.025 0.000 0.969 118 K CB 0.238 32.750 32.500 0.021 0.000 0.761 118 K HN 1.208 nan 8.250 nan 0.000 0.459 119 V N -0.108 119.835 119.914 0.048 0.000 2.881 119 V HA 0.226 4.346 4.120 -0.000 0.000 0.316 119 V C 0.170 176.332 176.094 0.113 0.000 1.070 119 V CA -0.992 61.365 62.300 0.095 0.000 0.976 119 V CB 1.394 33.271 31.823 0.091 0.000 1.038 119 V HN 0.533 nan 8.190 nan 0.000 0.446 120 W N 2.909 124.222 121.300 0.020 0.000 2.321 120 W HA -0.179 4.481 4.660 -0.000 0.000 0.306 120 W C 1.787 178.320 176.519 0.023 0.000 1.217 120 W CA 2.173 59.532 57.345 0.023 0.000 1.257 120 W CB 0.014 29.491 29.460 0.028 0.000 1.145 120 W HN 0.864 nan 8.180 nan 0.000 0.509 121 D N 0.131 120.528 120.400 -0.006 0.000 2.133 121 D HA -0.257 4.383 4.640 -0.000 0.000 0.192 121 D C 1.830 177.926 176.300 -0.341 0.000 1.001 121 D CA 2.283 56.150 54.000 -0.222 0.000 0.844 121 D CB -0.595 40.214 40.800 0.015 0.000 0.944 121 D HN 0.447 nan 8.370 nan 0.000 0.447 122 E N 0.693 120.774 120.200 -0.197 0.000 2.058 122 E HA -0.167 4.182 4.350 -0.000 0.000 0.194 122 E C 2.166 178.625 176.600 -0.236 0.000 0.997 122 E CA 1.084 57.384 56.400 -0.168 0.000 0.801 122 E CB -0.093 29.553 29.700 -0.091 0.000 0.746 122 E HN 0.214 nan 8.360 nan 0.000 0.450 123 A N 1.524 124.163 122.820 -0.302 0.000 1.902 123 A HA -0.258 4.061 4.320 -0.000 0.000 0.217 123 A C 1.977 179.311 177.584 -0.415 0.000 1.181 123 A CA 1.881 53.737 52.037 -0.301 0.000 0.623 123 A CB -0.667 18.172 19.000 -0.268 0.000 0.818 123 A HN 0.190 nan 8.150 nan 0.000 0.443 124 N N -0.388 117.851 118.700 -0.767 0.000 2.084 124 N HA -0.119 4.621 4.740 -0.000 0.000 0.190 124 N C 1.420 176.713 175.510 -0.362 0.000 1.030 124 N CA 1.473 54.087 53.050 -0.727 0.000 0.849 124 N CB -0.359 37.330 38.487 -1.331 0.000 1.012 124 N HN 0.243 nan 8.380 nan 0.000 0.423 125 L N 0.651 121.688 121.223 -0.310 0.000 2.042 125 L HA -0.077 4.262 4.340 -0.000 0.000 0.210 125 L C 2.438 179.223 176.870 -0.141 0.000 1.076 125 L CA 1.333 56.067 54.840 -0.177 0.000 0.749 125 L CB -0.910 41.064 42.059 -0.142 0.000 0.893 125 L HN 0.192 nan 8.230 nan 0.000 0.432 126 R N 0.056 120.466 120.500 -0.151 0.000 2.096 126 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 126 R C 2.146 178.393 176.300 -0.089 0.000 1.127 126 R CA 1.639 57.671 56.100 -0.113 0.000 0.968 126 R CB -0.748 29.489 30.300 -0.104 0.000 0.861 126 R HN 0.335 nan 8.270 nan 0.000 0.440 127 A N 0.263 123.030 122.820 -0.089 0.000 1.902 127 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 127 A C 2.073 179.653 177.584 -0.007 0.000 1.181 127 A CA 1.584 53.608 52.037 -0.022 0.000 0.623 127 A CB -0.478 18.507 19.000 -0.025 0.000 0.818 127 A HN 0.553 nan 8.150 nan 0.000 0.443 128 Q N -0.792 118.981 119.800 -0.044 0.000 2.119 128 Q HA -0.157 4.182 4.340 -0.000 0.000 0.201 128 Q C 1.997 177.972 176.000 -0.042 0.000 0.972 128 Q CA 1.202 56.988 55.803 -0.028 0.000 0.847 128 Q CB -0.158 28.554 28.738 -0.043 0.000 0.903 128 Q HN 0.551 nan 8.270 nan 0.000 0.433 129 E N 0.996 121.152 120.200 -0.074 0.000 2.038 129 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 129 E C 2.075 178.584 176.600 -0.152 0.000 1.000 129 E CA 1.021 57.360 56.400 -0.103 0.000 0.803 129 E CB -0.210 29.422 29.700 -0.113 0.000 0.750 129 E HN 0.367 nan 8.360 nan 0.000 0.448 130 L N 0.276 121.396 121.223 -0.172 0.000 2.079 130 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 130 L C 2.442 179.185 176.870 -0.213 0.000 1.081 130 L CA 1.108 55.743 54.840 -0.341 0.000 0.752 130 L CB -0.478 41.438 42.059 -0.239 0.000 0.896 130 L HN 0.054 nan 8.230 nan 0.000 0.433 131 A N -0.184 122.651 122.820 0.026 0.000 2.121 131 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 131 A C 2.255 179.873 177.584 0.056 0.000 1.154 131 A CA 1.234 53.355 52.037 0.141 0.000 0.679 131 A CB -0.302 18.772 19.000 0.124 0.000 0.795 131 A HN 0.341 nan 8.150 nan 0.000 0.458 132 K N -0.110 120.263 120.400 -0.045 0.000 2.211 132 K HA -0.053 4.266 4.320 -0.000 0.000 0.203 132 K C 0.616 177.167 176.600 -0.082 0.000 1.050 132 K CA 0.368 56.622 56.287 -0.056 0.000 0.945 132 K CB -0.066 32.385 32.500 -0.082 0.000 0.732 132 K HN 0.454 nan 8.250 nan 0.000 0.451 133 R N 1.426 121.810 120.500 -0.193 0.000 2.811 133 R HA -0.090 4.250 4.340 -0.000 0.000 0.265 133 R C 0.773 177.061 176.300 -0.021 0.000 1.026 133 R CA -0.058 55.893 56.100 -0.247 0.000 1.142 133 R CB 0.207 30.064 30.300 -0.739 0.000 1.027 133 R HN 0.112 nan 8.270 nan 0.000 0.465 134 D N 1.341 121.754 120.400 0.022 0.000 2.144 134 D HA -0.156 4.484 4.640 -0.000 0.000 0.247 134 D C 1.561 177.970 176.300 0.181 0.000 1.166 134 D CA 2.139 56.194 54.000 0.091 0.000 1.014 134 D CB -0.466 40.379 40.800 0.075 0.000 1.532 134 D HN 0.660 nan 8.370 nan 0.000 0.551 135 G N -1.491 107.449 108.800 0.234 0.000 2.959 135 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.203 135 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.203 135 G C -0.474 174.564 174.900 0.231 0.000 1.176 135 G CA -0.175 45.042 45.100 0.194 0.000 0.860 135 G HN 0.180 nan 8.290 nan 0.000 0.507 136 W N 0.498 121.810 121.300 0.020 0.000 2.365 136 W HA 0.597 5.257 4.660 -0.000 0.000 0.316 136 W C -0.024 176.516 176.519 0.033 0.000 1.164 136 W CA -0.829 56.537 57.345 0.035 0.000 1.204 136 W CB 1.138 30.588 29.460 -0.016 0.000 1.213 136 W HN -0.138 nan 8.180 nan 0.000 0.539 137 E N 1.958 122.290 120.200 0.219 0.000 2.256 137 E HA 0.126 4.475 4.350 -0.000 0.000 0.268 137 E C -1.110 175.613 176.600 0.204 0.000 0.877 137 E CA -0.995 55.511 56.400 0.178 0.000 0.757 137 E CB 2.023 31.782 29.700 0.098 0.000 1.183 137 E HN 0.500 nan 8.360 nan 0.000 0.418 138 N N 1.752 120.566 118.700 0.191 0.000 2.444 138 N HA 0.183 4.923 4.740 -0.000 0.000 0.271 138 N C -0.691 174.852 175.510 0.055 0.000 1.069 138 N CA -0.348 52.778 53.050 0.125 0.000 0.965 138 N CB 0.862 39.397 38.487 0.079 0.000 1.092 138 N HN 0.056 nan 8.380 nan 0.000 0.476 139 V N 6.304 126.205 119.914 -0.023 0.000 2.389 139 V HA 0.249 4.369 4.120 -0.000 0.000 0.264 139 V C -1.759 174.107 176.094 -0.380 0.000 1.049 139 V CA -1.249 60.878 62.300 -0.288 0.000 0.932 139 V CB 0.583 32.341 31.823 -0.108 0.000 1.011 139 V HN 0.690 nan 8.190 nan 0.000 0.475 140 P HA 0.260 nan 4.420 nan 0.000 0.280 140 P C -2.101 174.990 177.300 -0.349 0.000 1.244 140 P CA -1.776 61.060 63.100 -0.439 0.000 0.784 140 P CB 1.427 32.837 31.700 -0.483 0.000 0.913 141 P HA -0.097 nan 4.420 nan 0.000 0.221 141 P C 0.667 178.069 177.300 0.170 0.000 1.150 141 P CA 1.386 64.489 63.100 0.005 0.000 0.800 141 P CB -0.106 31.677 31.700 0.137 0.000 0.787 142 F N -2.997 117.000 119.950 0.079 0.000 2.656 142 F HA 0.408 4.935 4.527 -0.000 0.000 0.384 142 F C 0.032 176.021 175.800 0.316 0.000 0.822 142 F CA -0.556 57.578 58.000 0.222 0.000 0.994 142 F CB -0.777 38.365 39.000 0.237 0.000 1.019 142 F HN -0.353 nan 8.300 nan 0.000 0.611 143 D N 2.418 122.585 120.400 -0.388 0.000 2.517 143 D HA 0.200 4.840 4.640 -0.000 0.000 0.220 143 D C -0.992 175.253 176.300 -0.092 0.000 1.158 143 D CA 0.862 54.890 54.000 0.046 0.000 0.992 143 D CB -0.471 40.234 40.800 -0.159 0.000 1.058 143 D HN 0.511 nan 8.370 nan 0.000 0.516 144 H N 2.352 121.056 119.070 -0.610 0.000 3.136 144 H HA 0.124 4.679 4.556 -0.000 0.000 0.313 144 H C -2.409 171.928 175.328 -1.650 0.000 1.103 144 H CA -0.912 54.608 56.048 -0.881 0.000 1.437 144 H CB 1.793 31.282 29.762 -0.455 0.000 2.063 144 H HN 0.012 nan 8.280 nan 0.000 0.495 145 P HA -0.138 nan 4.420 nan 0.000 0.216 145 P C 1.857 179.033 177.300 -0.207 0.000 1.154 145 P CA 1.314 63.937 63.100 -0.795 0.000 0.865 145 P CB 0.355 31.825 31.700 -0.384 0.000 0.789 146 L N -1.614 119.727 121.223 0.197 0.000 2.083 146 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 146 L C 2.294 179.267 176.870 0.171 0.000 1.083 146 L CA 1.070 56.064 54.840 0.257 0.000 0.752 146 L CB -0.745 41.448 42.059 0.223 0.000 0.899 146 L HN -0.028 nan 8.230 nan 0.000 0.433 147 I N -0.781 119.761 120.570 -0.048 0.000 2.179 147 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 147 I C 2.431 178.439 176.117 -0.181 0.000 1.088 147 I CA 1.578 62.753 61.300 -0.208 0.000 1.357 147 I CB -1.197 36.645 38.000 -0.264 0.000 1.051 147 I HN 0.414 nan 8.210 nan 0.000 0.409 148 W N 1.227 122.543 121.300 0.027 0.000 2.358 148 W HA -0.147 4.513 4.660 -0.000 0.000 0.303 148 W C 2.509 179.054 176.519 0.043 0.000 1.208 148 W CA 0.361 57.751 57.345 0.074 0.000 1.274 148 W CB -1.399 28.121 29.460 0.100 0.000 1.138 148 W HN 0.115 nan 8.180 nan 0.000 0.515 149 K N 0.663 121.192 120.400 0.216 0.000 2.057 149 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 149 K C 2.231 178.790 176.600 -0.068 0.000 1.049 149 K CA 1.817 58.146 56.287 0.071 0.000 0.931 149 K CB -1.097 31.437 32.500 0.056 0.000 0.714 149 K HN 0.194 nan 8.250 nan 0.000 0.440 150 G N 0.541 109.308 108.800 -0.056 0.000 2.433 150 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.216 150 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.216 150 G C 1.389 176.285 174.900 -0.007 0.000 1.186 150 G CA 0.827 45.873 45.100 -0.091 0.000 0.779 150 G HN 0.372 nan 8.290 nan 0.000 0.543 151 H N 1.114 120.238 119.070 0.090 0.000 2.387 151 H HA -0.022 4.534 4.556 -0.000 0.000 0.299 151 H C 2.928 178.259 175.328 0.006 0.000 1.099 151 H CA 0.996 57.099 56.048 0.091 0.000 1.315 151 H CB -0.903 28.981 29.762 0.203 0.000 1.380 151 H HN 0.363 nan 8.280 nan 0.000 0.513 152 A N 1.029 123.932 122.820 0.140 0.000 2.009 152 A HA -0.276 4.043 4.320 -0.000 0.000 0.222 152 A C 2.692 180.260 177.584 -0.027 0.000 1.175 152 A CA 2.465 54.525 52.037 0.039 0.000 0.651 152 A CB -0.930 18.081 19.000 0.018 0.000 0.815 152 A HN 0.615 nan 8.150 nan 0.000 0.459 153 S N -0.166 115.499 115.700 -0.058 0.000 2.407 153 S HA -0.228 4.242 4.470 -0.000 0.000 0.235 153 S C 1.865 176.428 174.600 -0.063 0.000 1.036 153 S CA 1.508 59.658 58.200 -0.082 0.000 1.013 153 S CB -0.841 62.249 63.200 -0.183 0.000 0.820 153 S HN 0.626 nan 8.310 nan 0.000 0.476 154 L N 1.153 122.343 121.223 -0.055 0.000 2.046 154 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 154 L C 2.442 179.293 176.870 -0.032 0.000 1.077 154 L CA 1.486 56.310 54.840 -0.027 0.000 0.747 154 L CB -0.362 41.684 42.059 -0.021 0.000 0.896 154 L HN 0.257 nan 8.230 nan 0.000 0.432 155 V N -0.286 119.594 119.914 -0.056 0.000 2.427 155 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 155 V C 2.608 178.579 176.094 -0.205 0.000 1.051 155 V CA 1.463 63.701 62.300 -0.103 0.000 1.048 155 V CB -0.635 31.116 31.823 -0.121 0.000 0.666 155 V HN 0.516 nan 8.190 nan 0.000 0.456 156 Q N 0.211 119.912 119.800 -0.166 0.000 2.061 156 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 156 Q C 2.244 178.170 176.000 -0.124 0.000 0.984 156 Q CA 1.920 57.619 55.803 -0.173 0.000 0.846 156 Q CB -0.372 28.306 28.738 -0.100 0.000 0.902 156 Q HN 0.731 nan 8.270 nan 0.000 0.421 157 E N 0.028 120.196 120.200 -0.052 0.000 2.153 157 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 157 E C 2.003 178.601 176.600 -0.002 0.000 0.988 157 E CA 0.473 56.869 56.400 -0.006 0.000 0.811 157 E CB -0.009 29.712 29.700 0.036 0.000 0.746 157 E HN 0.099 nan 8.360 nan 0.000 0.466 158 L N 1.512 122.732 121.223 -0.006 0.000 1.994 158 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 158 L C 2.251 179.192 176.870 0.117 0.000 1.071 158 L CA 1.653 56.539 54.840 0.077 0.000 0.745 158 L CB -0.660 41.499 42.059 0.167 0.000 0.892 158 L HN -0.030 nan 8.230 nan 0.000 0.431 159 K N -0.373 119.950 120.400 -0.129 0.000 2.152 159 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 159 K C 1.917 178.515 176.600 -0.003 0.000 1.048 159 K CA 1.322 57.494 56.287 -0.192 0.000 0.933 159 K CB -0.019 32.090 32.500 -0.652 0.000 0.721 159 K HN 0.321 nan 8.250 nan 0.000 0.447 160 A N 0.356 123.159 122.820 -0.029 0.000 1.873 160 A HA -0.089 4.230 4.320 -0.000 0.000 0.215 160 A C 2.390 179.990 177.584 0.027 0.000 1.186 160 A CA 1.536 53.572 52.037 -0.002 0.000 0.616 160 A CB -0.523 18.473 19.000 -0.007 0.000 0.823 160 A HN 0.101 nan 8.150 nan 0.000 0.442 161 V N 0.132 120.066 119.914 0.033 0.000 2.239 161 V HA -0.054 4.066 4.120 -0.000 0.000 0.242 161 V C 1.162 177.264 176.094 0.014 0.000 1.038 161 V CA 0.992 63.307 62.300 0.025 0.000 1.002 161 V CB -0.745 31.090 31.823 0.020 0.000 0.641 161 V HN 0.456 nan 8.190 nan 0.000 0.449 162 L N 3.134 124.368 121.223 0.018 0.000 2.401 162 L HA 0.199 4.539 4.340 -0.000 0.000 0.283 162 L C 1.951 178.890 176.870 0.114 0.000 1.151 162 L CA -0.349 54.480 54.840 -0.018 0.000 0.942 162 L CB 0.298 42.298 42.059 -0.098 0.000 1.283 162 L HN 0.393 nan 8.230 nan 0.000 0.442 163 R N 0.984 121.530 120.500 0.077 0.000 2.133 163 R HA -0.139 4.201 4.340 -0.000 0.000 0.247 163 R C 0.626 177.037 176.300 0.186 0.000 1.151 163 R CA 1.565 57.735 56.100 0.117 0.000 0.971 163 R CB -1.624 28.714 30.300 0.063 0.000 0.866 163 R HN 0.553 nan 8.270 nan 0.000 0.447 164 T N -1.198 113.401 114.554 0.075 0.000 2.895 164 T HA 0.575 4.924 4.350 -0.000 0.000 0.283 164 T C -2.781 171.724 174.700 -0.324 0.000 1.014 164 T CA -2.659 59.423 62.100 -0.031 0.000 1.037 164 T CB 2.440 71.262 68.868 -0.076 0.000 1.006 164 T HN -0.073 nan 8.240 nan 0.000 0.468 165 P HA 0.181 nan 4.420 nan 0.000 0.265 165 P C -2.208 174.648 177.300 -0.741 0.000 1.187 165 P CA -0.758 61.480 63.100 -1.436 0.000 0.766 165 P CB -0.209 30.732 31.700 -1.266 0.000 0.820 166 P HA 0.100 nan 4.420 nan 0.000 0.281 166 P C 0.749 177.915 177.300 -0.223 0.000 1.264 166 P CA -0.268 62.640 63.100 -0.319 0.000 0.824 166 P CB 0.957 32.525 31.700 -0.221 0.000 1.092 167 G N 0.297 109.027 108.800 -0.118 0.000 2.422 167 G HA2 0.219 4.179 3.960 -0.000 0.000 0.218 167 G HA3 0.219 4.179 3.960 -0.000 0.000 0.218 167 G C 0.447 175.319 174.900 -0.047 0.000 1.140 167 G CA 0.910 45.965 45.100 -0.075 0.000 0.775 167 G HN 0.897 nan 8.290 nan 0.000 0.545 168 A N -1.640 121.160 122.820 -0.033 0.000 2.601 168 A HA 0.664 4.984 4.320 -0.000 0.000 0.291 168 A C -2.172 175.416 177.584 0.006 0.000 1.075 168 A CA -0.538 51.499 52.037 -0.001 0.000 0.671 168 A CB 1.325 20.334 19.000 0.015 0.000 1.277 168 A HN 0.511 nan 8.150 nan 0.000 0.417 169 L N 0.824 122.059 121.223 0.022 0.000 2.385 169 L HA 0.761 5.101 4.340 -0.000 0.000 0.273 169 L C -1.270 175.608 176.870 0.013 0.000 0.990 169 L CA -0.431 54.421 54.840 0.020 0.000 0.821 169 L CB 2.083 44.160 42.059 0.029 0.000 1.279 169 L HN 0.549 nan 8.230 nan 0.000 0.412 170 V N 6.064 125.978 119.914 -0.000 0.000 2.409 170 V HA 0.637 4.756 4.120 -0.000 0.000 0.291 170 V C -0.489 175.581 176.094 -0.040 0.000 1.020 170 V CA -0.618 61.675 62.300 -0.011 0.000 0.848 170 V CB 1.511 33.327 31.823 -0.013 0.000 0.990 170 V HN 0.670 nan 8.190 nan 0.000 0.430 171 L N 2.761 123.951 121.223 -0.055 0.000 2.415 171 L HA 1.041 5.381 4.340 -0.000 0.000 0.256 171 L C -0.329 176.488 176.870 -0.090 0.000 1.010 171 L CA -0.769 54.005 54.840 -0.109 0.000 0.826 171 L CB 1.553 43.501 42.059 -0.184 0.000 1.405 171 L HN 0.621 nan 8.230 nan 0.000 0.410 172 A N 1.082 123.835 122.820 -0.112 0.000 2.264 172 A HA 0.785 5.105 4.320 -0.000 0.000 0.304 172 A C -0.518 176.999 177.584 -0.111 0.000 1.100 172 A CA -0.532 51.463 52.037 -0.070 0.000 0.839 172 A CB 1.324 20.300 19.000 -0.039 0.000 1.121 172 A HN 0.624 nan 8.150 nan 0.000 0.496 173 V N 0.940 120.808 119.914 -0.077 0.000 2.482 173 V HA 0.528 4.648 4.120 -0.000 0.000 0.295 173 V C 0.924 176.941 176.094 -0.127 0.000 1.026 173 V CA 0.201 62.414 62.300 -0.144 0.000 0.856 173 V CB 1.037 32.758 31.823 -0.171 0.000 1.001 173 V HN 1.196 nan 8.190 nan 0.000 0.424 174 G N 3.366 112.058 108.800 -0.181 0.000 2.680 174 G HA2 0.285 4.245 3.960 -0.000 0.000 0.224 174 G HA3 0.285 4.245 3.960 -0.000 0.000 0.224 174 G C 1.151 175.792 174.900 -0.431 0.000 1.454 174 G CA 0.801 45.772 45.100 -0.216 0.000 0.900 174 G HN 0.890 nan 8.290 nan 0.000 0.570 175 G N -1.226 107.077 108.800 -0.828 0.000 3.044 175 G HA2 0.416 4.375 3.960 -0.000 0.000 0.223 175 G HA3 0.416 4.375 3.960 -0.000 0.000 0.223 175 G C 1.023 175.410 174.900 -0.855 0.000 1.123 175 G CA 0.765 44.924 45.100 -1.568 0.000 0.765 175 G HN 1.709 nan 8.290 nan 0.000 0.546 176 G N -0.761 107.742 108.800 -0.495 0.000 2.179 176 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.220 176 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.220 176 G C 1.300 176.154 174.900 -0.077 0.000 0.990 176 G CA 0.624 45.522 45.100 -0.336 0.000 0.646 176 G HN 0.925 nan 8.290 nan 0.000 0.517 177 G N 0.765 109.688 108.800 0.205 0.000 2.480 177 G HA2 0.024 3.983 3.960 -0.000 0.000 0.216 177 G HA3 0.024 3.983 3.960 -0.000 0.000 0.216 177 G C 1.767 176.919 174.900 0.420 0.000 1.200 177 G CA 1.706 47.153 45.100 0.578 0.000 0.782 177 G HN 1.085 nan 8.290 nan 0.000 0.554 178 L N 0.412 121.712 121.223 0.128 0.000 2.079 178 L HA 0.067 4.407 4.340 -0.000 0.000 0.210 178 L C 2.549 179.305 176.870 -0.191 0.000 1.081 178 L CA 1.325 56.022 54.840 -0.238 0.000 0.752 178 L CB -0.464 41.171 42.059 -0.706 0.000 0.896 178 L HN 0.257 nan 8.230 nan 0.000 0.433 179 L N -0.836 120.255 121.223 -0.219 0.000 1.961 179 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 179 L C 2.556 179.284 176.870 -0.236 0.000 1.072 179 L CA 1.721 56.405 54.840 -0.261 0.000 0.749 179 L CB -0.657 41.160 42.059 -0.404 0.000 0.889 179 L HN 0.387 nan 8.230 nan 0.000 0.432 180 A N -0.210 122.406 122.820 -0.340 0.000 1.948 180 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 180 A C 2.223 179.674 177.584 -0.221 0.000 1.177 180 A CA 1.859 53.585 52.037 -0.519 0.000 0.636 180 A CB -1.329 16.861 19.000 -1.350 0.000 0.815 180 A HN 0.606 nan 8.150 nan 0.000 0.449 181 G N -0.278 108.528 108.800 0.011 0.000 2.414 181 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.215 181 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.215 181 G C 1.651 176.589 174.900 0.063 0.000 1.188 181 G CA 1.983 47.202 45.100 0.199 0.000 0.783 181 G HN 1.046 nan 8.290 nan 0.000 0.537 182 V N -0.910 118.993 119.914 -0.020 0.000 2.427 182 V HA -0.095 4.025 4.120 -0.000 0.000 0.248 182 V C 2.676 178.751 176.094 -0.033 0.000 1.051 182 V CA 1.652 63.931 62.300 -0.035 0.000 1.048 182 V CB -0.744 31.041 31.823 -0.063 0.000 0.666 182 V HN 0.133 nan 8.190 nan 0.000 0.456 183 V N 1.236 121.113 119.914 -0.062 0.000 2.343 183 V HA -0.196 3.923 4.120 -0.000 0.000 0.247 183 V C 3.155 179.222 176.094 -0.044 0.000 1.051 183 V CA 2.330 64.592 62.300 -0.063 0.000 1.036 183 V CB -1.363 30.395 31.823 -0.108 0.000 0.654 183 V HN 0.686 nan 8.190 nan 0.000 0.451 184 A N 0.528 123.331 122.820 -0.028 0.000 1.865 184 A HA -0.137 4.182 4.320 -0.000 0.000 0.217 184 A C 2.463 180.038 177.584 -0.014 0.000 1.191 184 A CA 2.156 54.198 52.037 0.008 0.000 0.623 184 A CB -1.441 17.608 19.000 0.082 0.000 0.826 184 A HN 0.524 nan 8.150 nan 0.000 0.444 185 G N -0.175 108.613 108.800 -0.019 0.000 2.476 185 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 185 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 185 G C 1.578 176.414 174.900 -0.107 0.000 1.164 185 G CA 1.146 46.207 45.100 -0.066 0.000 0.768 185 G HN 0.436 nan 8.290 nan 0.000 0.560 186 L N -0.098 121.092 121.223 -0.055 0.000 2.012 186 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 186 L C 2.989 179.827 176.870 -0.053 0.000 1.073 186 L CA 0.823 55.654 54.840 -0.015 0.000 0.748 186 L CB -0.528 41.565 42.059 0.057 0.000 0.891 186 L HN 0.199 nan 8.230 nan 0.000 0.431 187 L N -0.518 120.673 121.223 -0.053 0.000 2.042 187 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 187 L C 2.617 179.445 176.870 -0.070 0.000 1.076 187 L CA 1.416 56.222 54.840 -0.056 0.000 0.749 187 L CB -0.563 41.472 42.059 -0.039 0.000 0.893 187 L HN 0.323 nan 8.230 nan 0.000 0.432 188 E N -0.240 119.909 120.200 -0.085 0.000 2.058 188 E HA -0.210 4.139 4.350 -0.000 0.000 0.194 188 E C 1.919 178.428 176.600 -0.153 0.000 0.997 188 E CA 1.834 58.173 56.400 -0.101 0.000 0.801 188 E CB -0.109 29.530 29.700 -0.101 0.000 0.746 188 E HN 0.498 nan 8.360 nan 0.000 0.450 189 V N -2.508 117.250 119.914 -0.260 0.000 3.646 189 V HA 0.350 4.470 4.120 -0.000 0.000 0.277 189 V C 1.088 176.990 176.094 -0.320 0.000 1.274 189 V CA 0.472 62.526 62.300 -0.409 0.000 1.164 189 V CB -0.295 31.026 31.823 -0.837 0.000 0.926 189 V HN 0.320 nan 8.190 nan 0.000 0.442 190 G N -0.544 108.182 108.800 -0.124 0.000 2.198 190 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.257 190 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.257 190 G C -0.290 174.772 174.900 0.270 0.000 1.042 190 G CA 0.329 45.454 45.100 0.043 0.000 0.791 190 G HN 0.635 nan 8.290 nan 0.000 0.502 191 W N 0.322 121.576 121.300 -0.077 0.000 2.764 191 W HA 0.444 5.103 4.660 -0.000 0.000 0.427 191 W C 1.400 177.825 176.519 -0.157 0.000 0.896 191 W CA -0.667 56.633 57.345 -0.075 0.000 2.307 191 W CB -0.232 29.201 29.460 -0.046 0.000 1.192 191 W HN 0.386 nan 8.180 nan 0.000 0.731 192 Q N -0.868 118.867 119.800 -0.109 0.000 2.376 192 Q HA -0.210 4.130 4.340 -0.000 0.000 0.211 192 Q C 0.936 176.733 176.000 -0.338 0.000 0.986 192 Q CA 1.646 57.279 55.803 -0.284 0.000 0.886 192 Q CB -0.590 27.887 28.738 -0.435 0.000 0.927 192 Q HN 0.488 nan 8.270 nan 0.000 0.457 193 H N -1.729 117.380 119.070 0.066 0.000 2.551 193 H HA 0.237 4.793 4.556 -0.000 0.000 0.271 193 H C -0.278 175.049 175.328 -0.000 0.000 0.984 193 H CA -0.478 55.582 56.048 0.021 0.000 1.164 193 H CB 0.657 30.423 29.762 0.006 0.000 1.437 193 H HN -0.062 nan 8.280 nan 0.000 0.550 194 V N 5.383 125.337 119.914 0.066 0.000 2.479 194 V HA 0.053 4.173 4.120 -0.000 0.000 0.281 194 V C -1.731 174.384 176.094 0.036 0.000 1.031 194 V CA -1.526 60.786 62.300 0.021 0.000 1.038 194 V CB 0.646 32.473 31.823 0.005 0.000 0.981 194 V HN 0.184 nan 8.190 nan 0.000 0.478 195 P HA 0.312 nan 4.420 nan 0.000 0.271 195 P C -0.723 176.615 177.300 0.062 0.000 1.218 195 P CA -0.119 63.014 63.100 0.056 0.000 0.780 195 P CB 1.206 32.982 31.700 0.127 0.000 0.901 196 I N 2.768 123.365 120.570 0.046 0.000 2.406 196 I HA 0.271 4.440 4.170 -0.000 0.000 0.290 196 I C 0.048 176.227 176.117 0.104 0.000 0.999 196 I CA -1.030 60.301 61.300 0.051 0.000 1.124 196 I CB 1.511 39.519 38.000 0.012 0.000 1.289 196 I HN 0.122 nan 8.210 nan 0.000 0.441 197 I N 6.181 126.812 120.570 0.103 0.000 2.306 197 I HA 0.310 4.480 4.170 -0.000 0.000 0.288 197 I C 0.529 176.694 176.117 0.080 0.000 1.036 197 I CA 0.017 61.389 61.300 0.121 0.000 1.221 197 I CB 1.215 39.258 38.000 0.071 0.000 1.385 197 I HN 0.542 nan 8.210 nan 0.000 0.472 198 A N 8.045 130.936 122.820 0.118 0.000 2.343 198 A HA 0.659 4.978 4.320 -0.000 0.000 0.305 198 A C 0.053 177.707 177.584 0.117 0.000 1.308 198 A CA -0.535 51.576 52.037 0.122 0.000 0.949 198 A CB -0.051 19.118 19.000 0.282 0.000 1.148 198 A HN 0.513 nan 8.150 nan 0.000 0.545 199 M N 1.906 121.543 119.600 0.061 0.000 2.277 199 M HA 0.495 4.975 4.480 -0.000 0.000 0.350 199 M C 0.173 176.512 176.300 0.065 0.000 1.180 199 M CA 0.248 55.581 55.300 0.055 0.000 1.103 199 M CB 0.589 33.206 32.600 0.028 0.000 1.577 199 M HN 0.765 nan 8.290 nan 0.000 0.459 200 E N 0.115 120.360 120.200 0.076 0.000 2.412 200 E HA 0.464 4.813 4.350 -0.000 0.000 0.279 200 E C -1.025 175.629 176.600 0.090 0.000 0.984 200 E CA -0.633 55.822 56.400 0.092 0.000 0.788 200 E CB 2.486 32.272 29.700 0.144 0.000 1.277 200 E HN 0.704 nan 8.360 nan 0.000 0.455 201 T N -1.746 112.871 114.554 0.104 0.000 2.859 201 T HA 0.274 4.624 4.350 -0.000 0.000 0.281 201 T C -0.122 174.699 174.700 0.202 0.000 1.005 201 T CA -0.714 61.454 62.100 0.113 0.000 1.025 201 T CB 1.001 69.914 68.868 0.075 0.000 0.977 201 T HN 0.526 nan 8.240 nan 0.000 0.458 202 H N 0.926 120.017 119.070 0.035 0.000 3.046 202 H HA 0.343 4.899 4.556 -0.000 0.000 0.303 202 H C 1.523 176.934 175.328 0.139 0.000 1.002 202 H CA 1.019 57.067 56.048 0.000 0.000 1.460 202 H CB -0.320 29.394 29.762 -0.081 0.000 1.493 202 H HN 1.161 nan 8.280 nan 0.000 0.559 203 G N 2.708 111.759 108.800 0.418 0.000 2.231 203 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.206 203 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.206 203 G C 0.266 175.229 174.900 0.106 0.000 0.996 203 G CA -0.116 45.071 45.100 0.146 0.000 0.645 203 G HN 0.967 nan 8.290 nan 0.000 0.498 204 A N 0.912 123.837 122.820 0.176 0.000 2.958 204 A HA 0.583 4.902 4.320 -0.000 0.000 0.214 204 A C 0.322 177.936 177.584 0.049 0.000 0.902 204 A CA 0.503 52.550 52.037 0.018 0.000 1.136 204 A CB -0.360 18.648 19.000 0.013 0.000 1.250 204 A HN 1.103 nan 8.150 nan 0.000 0.497 205 H N -0.977 118.127 119.070 0.057 0.000 2.539 205 H HA 0.139 4.695 4.556 -0.000 0.000 0.293 205 H C 1.289 176.657 175.328 0.067 0.000 1.156 205 H CA 0.267 56.356 56.048 0.069 0.000 1.012 205 H CB -1.294 28.517 29.762 0.082 0.000 1.600 205 H HN 0.575 nan 8.280 nan 0.000 0.538 206 C N -1.156 118.082 119.300 -0.104 0.000 2.413 206 C HA -0.175 4.285 4.460 -0.000 0.000 0.276 206 C C 2.358 177.403 174.990 0.092 0.000 1.248 206 C CA 0.243 59.227 59.018 -0.056 0.000 1.742 206 C CB -1.828 25.882 27.740 -0.050 0.000 2.017 206 C HN 0.538 nan 8.230 nan 0.000 0.481 207 F N 3.440 123.364 119.950 -0.045 0.000 2.075 207 F HA -0.058 4.469 4.527 -0.000 0.000 0.297 207 F C 2.295 178.099 175.800 0.006 0.000 1.113 207 F CA 2.078 60.061 58.000 -0.029 0.000 1.218 207 F CB -1.273 37.700 39.000 -0.044 0.000 0.984 207 F HN 0.304 nan 8.300 nan 0.000 0.472 208 N N 0.271 118.949 118.700 -0.036 0.000 2.069 208 N HA -0.184 4.555 4.740 -0.000 0.000 0.191 208 N C 1.947 177.422 175.510 -0.059 0.000 1.031 208 N CA 1.896 54.864 53.050 -0.137 0.000 0.852 208 N CB -0.534 37.958 38.487 0.008 0.000 1.018 208 N HN 0.326 nan 8.380 nan 0.000 0.423 209 A N 0.310 123.177 122.820 0.078 0.000 1.917 209 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 209 A C 2.355 179.945 177.584 0.009 0.000 1.182 209 A CA 2.218 54.305 52.037 0.083 0.000 0.633 209 A CB -1.425 17.624 19.000 0.081 0.000 0.819 209 A HN 0.499 nan 8.150 nan 0.000 0.448 210 A N -0.054 122.762 122.820 -0.006 0.000 1.877 210 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 210 A C 2.045 179.590 177.584 -0.065 0.000 1.186 210 A CA 1.574 53.607 52.037 -0.007 0.000 0.620 210 A CB -0.535 18.496 19.000 0.052 0.000 0.822 210 A HN 0.426 nan 8.150 nan 0.000 0.443 211 I N 0.297 120.760 120.570 -0.178 0.000 2.118 211 I HA -0.242 3.928 4.170 -0.000 0.000 0.241 211 I C 2.581 178.627 176.117 -0.119 0.000 1.070 211 I CA 2.275 63.447 61.300 -0.213 0.000 1.327 211 I CB -2.086 35.691 38.000 -0.371 0.000 1.034 211 I HN 0.267 nan 8.210 nan 0.000 0.405 212 T N 1.479 115.974 114.554 -0.098 0.000 2.652 212 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 212 T C 1.892 176.572 174.700 -0.033 0.000 1.039 212 T CA 1.868 63.934 62.100 -0.057 0.000 1.153 212 T CB -0.397 68.449 68.868 -0.036 0.000 0.863 212 T HN 0.499 nan 8.240 nan 0.000 0.428 213 A N 0.329 123.138 122.820 -0.020 0.000 2.168 213 A HA 0.419 4.739 4.320 -0.000 0.000 0.215 213 A C 2.007 179.586 177.584 -0.008 0.000 1.152 213 A CA 1.135 53.169 52.037 -0.005 0.000 0.716 213 A CB -1.013 17.992 19.000 0.008 0.000 0.794 213 A HN 0.876 nan 8.150 nan 0.000 0.465 214 G N -0.459 108.330 108.800 -0.020 0.000 2.179 214 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.257 214 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.257 214 G C 0.041 174.941 174.900 0.000 0.000 1.010 214 G CA 1.075 46.165 45.100 -0.015 0.000 0.736 214 G HN 1.378 nan 8.290 nan 0.000 0.513 215 K N -1.695 118.710 120.400 0.008 0.000 2.685 215 K HA 0.581 4.901 4.320 -0.000 0.000 0.290 215 K C -0.227 176.394 176.600 0.034 0.000 1.018 215 K CA -1.438 54.863 56.287 0.023 0.000 0.860 215 K CB 0.618 33.132 32.500 0.023 0.000 1.498 215 K HN 0.125 nan 8.250 nan 0.000 0.390 216 L N 1.784 123.036 121.223 0.049 0.000 2.525 216 L HA 0.168 4.508 4.340 -0.000 0.000 0.278 216 L C -0.283 176.617 176.870 0.051 0.000 1.218 216 L CA -0.143 54.734 54.840 0.062 0.000 0.878 216 L CB 0.484 42.589 42.059 0.076 0.000 1.127 216 L HN 0.359 nan 8.230 nan 0.000 0.492 217 V N 1.836 121.780 119.914 0.049 0.000 3.040 217 V HA 0.473 4.593 4.120 -0.000 0.000 0.312 217 V C -0.184 175.931 176.094 0.035 0.000 1.115 217 V CA -0.618 61.704 62.300 0.037 0.000 0.998 217 V CB 2.430 34.269 31.823 0.028 0.000 1.042 217 V HN 0.748 nan 8.190 nan 0.000 0.433 218 T N 3.914 118.486 114.554 0.029 0.000 2.864 218 T HA 0.514 4.864 4.350 -0.000 0.000 0.299 218 T C -0.614 174.089 174.700 0.006 0.000 1.011 218 T CA -0.384 61.732 62.100 0.026 0.000 0.975 218 T CB 0.887 69.782 68.868 0.046 0.000 0.962 218 T HN 0.259 nan 8.240 nan 0.000 0.448 219 L N 6.756 127.962 121.223 -0.028 0.000 2.455 219 L HA 0.216 4.556 4.340 -0.000 0.000 0.272 219 L C -0.595 176.268 176.870 -0.012 0.000 1.174 219 L CA -1.479 53.333 54.840 -0.048 0.000 0.869 219 L CB 0.152 42.134 42.059 -0.128 0.000 1.130 219 L HN 0.374 nan 8.230 nan 0.000 0.474 220 P HA -0.133 nan 4.420 nan 0.000 0.216 220 P C -0.640 176.668 177.300 0.015 0.000 1.150 220 P CA 1.247 64.357 63.100 0.017 0.000 0.837 220 P CB 0.163 31.876 31.700 0.022 0.000 0.786 221 D N -2.111 118.290 120.400 0.001 0.000 2.663 221 D HA 0.295 4.935 4.640 -0.000 0.000 0.233 221 D C -0.833 175.453 176.300 -0.023 0.000 1.240 221 D CA -0.714 53.284 54.000 -0.003 0.000 0.774 221 D CB 0.282 41.087 40.800 0.008 0.000 1.443 221 D HN -0.250 nan 8.370 nan 0.000 0.441 222 I N 1.772 122.323 120.570 -0.031 0.000 2.337 222 I HA 0.214 4.384 4.170 -0.000 0.000 0.291 222 I C 1.474 177.574 176.117 -0.028 0.000 1.046 222 I CA -0.229 61.046 61.300 -0.042 0.000 1.324 222 I CB 0.503 38.468 38.000 -0.058 0.000 1.409 222 I HN 0.794 nan 8.210 nan 0.000 0.494 223 T N 0.756 115.294 114.554 -0.026 0.000 3.014 223 T HA 0.061 4.411 4.350 -0.000 0.000 0.250 223 T C 0.963 175.642 174.700 -0.034 0.000 1.060 223 T CA -0.152 61.931 62.100 -0.028 0.000 1.040 223 T CB 0.180 69.022 68.868 -0.044 0.000 0.971 223 T HN 0.444 nan 8.240 nan 0.000 0.497 224 S N 0.371 116.055 115.700 -0.027 0.000 2.572 224 S HA 0.239 4.709 4.470 -0.000 0.000 0.279 224 S C 1.359 175.932 174.600 -0.047 0.000 1.341 224 S CA -0.556 57.629 58.200 -0.024 0.000 1.043 224 S CB 0.981 64.188 63.200 0.012 0.000 0.887 224 S HN 0.152 nan 8.310 nan 0.000 0.516 225 V N 3.847 123.721 119.914 -0.067 0.000 2.809 225 V HA 0.059 4.178 4.120 -0.000 0.000 0.256 225 V C 1.650 177.706 176.094 -0.063 0.000 1.080 225 V CA 1.573 63.813 62.300 -0.101 0.000 1.102 225 V CB -0.804 30.928 31.823 -0.152 0.000 0.705 225 V HN 0.923 nan 8.190 nan 0.000 0.475 226 A N 0.572 123.370 122.820 -0.037 0.000 3.026 226 A HA 0.165 4.484 4.320 -0.000 0.000 0.272 226 A C 1.602 179.169 177.584 -0.027 0.000 1.782 226 A CA -0.208 51.816 52.037 -0.022 0.000 1.451 226 A CB -0.358 18.640 19.000 -0.003 0.000 1.081 226 A HN 0.306 nan 8.150 nan 0.000 0.611 227 K N 0.509 120.887 120.400 -0.037 0.000 2.089 227 K HA -0.152 4.168 4.320 -0.000 0.000 0.210 227 K C 1.737 178.308 176.600 -0.048 0.000 1.048 227 K CA 1.775 58.034 56.287 -0.046 0.000 0.926 227 K CB -0.547 31.926 32.500 -0.044 0.000 0.714 227 K HN 0.532 nan 8.250 nan 0.000 0.448 228 S N 0.898 116.582 115.700 -0.027 0.000 2.500 228 S HA -0.015 4.455 4.470 -0.000 0.000 0.239 228 S C 1.563 176.150 174.600 -0.022 0.000 0.989 228 S CA 0.645 58.835 58.200 -0.016 0.000 0.951 228 S CB -0.076 63.132 63.200 0.014 0.000 0.759 228 S HN 0.240 nan 8.310 nan 0.000 0.523 229 L N -0.040 121.163 121.223 -0.034 0.000 2.728 229 L HA 0.270 4.610 4.340 -0.000 0.000 0.238 229 L C 1.932 178.757 176.870 -0.076 0.000 1.143 229 L CA -0.091 54.720 54.840 -0.049 0.000 0.937 229 L CB -0.155 41.893 42.059 -0.018 0.000 1.225 229 L HN 0.247 nan 8.230 nan 0.000 0.507 230 G N 0.774 109.524 108.800 -0.084 0.000 2.916 230 G HA2 0.085 4.045 3.960 -0.000 0.000 0.205 230 G HA3 0.085 4.045 3.960 -0.000 0.000 0.205 230 G C 0.827 175.649 174.900 -0.130 0.000 1.163 230 G CA 0.227 45.265 45.100 -0.103 0.000 0.821 230 G HN 0.369 nan 8.290 nan 0.000 0.515 231 A N 0.243 122.977 122.820 -0.143 0.000 2.522 231 A HA 0.310 4.629 4.320 -0.000 0.000 0.256 231 A C 1.403 178.935 177.584 -0.087 0.000 1.086 231 A CA 0.021 51.983 52.037 -0.125 0.000 0.763 231 A CB 0.337 19.176 19.000 -0.269 0.000 1.024 231 A HN 0.397 nan 8.150 nan 0.000 0.502 232 K N 0.926 121.299 120.400 -0.045 0.000 2.283 232 K HA -0.035 4.285 4.320 -0.000 0.000 0.202 232 K C -0.147 176.455 176.600 0.002 0.000 1.048 232 K CA 1.243 57.515 56.287 -0.026 0.000 0.948 232 K CB 0.052 32.556 32.500 0.008 0.000 0.742 232 K HN 0.713 nan 8.250 nan 0.000 0.458 233 T N 0.520 115.104 114.554 0.049 0.000 2.928 233 T HA 0.173 4.523 4.350 -0.000 0.000 0.296 233 T C -0.926 173.831 174.700 0.096 0.000 1.000 233 T CA -0.610 61.538 62.100 0.080 0.000 0.989 233 T CB 2.478 71.420 68.868 0.122 0.000 1.005 233 T HN -0.175 nan 8.240 nan 0.000 0.442 234 V N 3.026 122.981 119.914 0.069 0.000 2.924 234 V HA 0.633 4.753 4.120 -0.000 0.000 0.305 234 V C 0.709 176.898 176.094 0.158 0.000 1.073 234 V CA -0.342 61.982 62.300 0.040 0.000 1.098 234 V CB 0.656 32.545 31.823 0.109 0.000 1.000 234 V HN 1.118 nan 8.190 nan 0.000 0.484 235 A N 5.102 128.049 122.820 0.212 0.000 2.498 235 A HA 0.535 4.855 4.320 -0.000 0.000 0.239 235 A C 1.489 179.182 177.584 0.182 0.000 1.068 235 A CA 0.426 52.674 52.037 0.352 0.000 0.766 235 A CB 0.288 19.602 19.000 0.523 0.000 1.003 235 A HN 1.759 nan 8.150 nan 0.000 0.497 236 A N 1.999 124.930 122.820 0.185 0.000 1.908 236 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 236 A C 2.135 179.753 177.584 0.057 0.000 1.181 236 A CA 2.208 54.318 52.037 0.122 0.000 0.627 236 A CB -0.458 18.617 19.000 0.126 0.000 0.818 236 A HN 0.936 nan 8.150 nan 0.000 0.445 237 R N 0.131 120.638 120.500 0.011 0.000 2.127 237 R HA -0.081 4.259 4.340 -0.000 0.000 0.238 237 R C 2.088 178.253 176.300 -0.225 0.000 1.134 237 R CA 1.834 57.815 56.100 -0.198 0.000 0.975 237 R CB -0.771 29.112 30.300 -0.694 0.000 0.865 237 R HN 0.436 nan 8.270 nan 0.000 0.447 238 A N 0.316 123.026 122.820 -0.184 0.000 1.877 238 A HA -0.139 4.180 4.320 -0.000 0.000 0.216 238 A C 2.019 179.628 177.584 0.042 0.000 1.186 238 A CA 1.502 53.409 52.037 -0.217 0.000 0.620 238 A CB -0.759 18.044 19.000 -0.328 0.000 0.822 238 A HN 0.356 nan 8.150 nan 0.000 0.443 239 L N 0.167 121.482 121.223 0.154 0.000 2.083 239 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 239 L C 2.290 179.220 176.870 0.100 0.000 1.083 239 L CA 2.551 57.517 54.840 0.210 0.000 0.752 239 L CB -0.602 41.540 42.059 0.138 0.000 0.899 239 L HN 0.645 nan 8.230 nan 0.000 0.433 240 E N -1.464 118.758 120.200 0.036 0.000 2.150 240 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 240 E C 2.155 178.747 176.600 -0.012 0.000 0.985 240 E CA 1.301 57.703 56.400 0.004 0.000 0.814 240 E CB -0.155 29.534 29.700 -0.018 0.000 0.752 240 E HN 0.610 nan 8.360 nan 0.000 0.466 241 C N 1.140 120.418 119.300 -0.037 0.000 2.409 241 C HA -0.077 4.383 4.460 -0.000 0.000 0.288 241 C C 2.372 177.363 174.990 0.001 0.000 1.395 241 C CA 0.282 59.271 59.018 -0.049 0.000 1.792 241 C CB -0.884 26.791 27.740 -0.107 0.000 1.847 241 C HN 0.557 nan 8.230 nan 0.000 0.534 242 M N 0.370 119.996 119.600 0.044 0.000 2.358 242 M HA -0.107 4.373 4.480 -0.000 0.000 0.264 242 M C 2.024 178.322 176.300 -0.003 0.000 1.064 242 M CA 1.460 56.779 55.300 0.031 0.000 1.093 242 M CB -0.887 31.727 32.600 0.024 0.000 1.401 242 M HN 0.470 nan 8.290 nan 0.000 0.440 243 Q N -1.209 118.590 119.800 -0.003 0.000 2.376 243 Q HA 0.081 4.421 4.340 -0.000 0.000 0.206 243 Q C 2.167 178.162 176.000 -0.009 0.000 0.921 243 Q CA 0.806 56.606 55.803 -0.006 0.000 0.911 243 Q CB -0.470 28.267 28.738 -0.002 0.000 1.032 243 Q HN 0.491 nan 8.270 nan 0.000 0.510 244 V N -1.440 118.463 119.914 -0.018 0.000 3.125 244 V HA 0.175 4.295 4.120 -0.000 0.000 0.249 244 V C 0.363 176.439 176.094 -0.029 0.000 1.113 244 V CA 0.466 62.751 62.300 -0.024 0.000 1.106 244 V CB 0.544 32.346 31.823 -0.036 0.000 0.768 244 V HN 0.226 nan 8.190 nan 0.000 0.468 245 C N 0.583 119.866 119.300 -0.029 0.000 2.889 245 C HA 0.603 5.063 4.460 -0.000 0.000 0.307 245 C C -0.482 174.484 174.990 -0.040 0.000 1.251 245 C CA -1.079 57.921 59.018 -0.030 0.000 1.593 245 C CB 1.637 29.356 27.740 -0.034 0.000 2.104 245 C HN 0.454 nan 8.230 nan 0.000 0.476 246 K N 2.319 122.690 120.400 -0.050 0.000 2.338 246 K HA 0.564 4.883 4.320 -0.000 0.000 0.290 246 K C -1.045 175.439 176.600 -0.192 0.000 1.069 246 K CA 0.392 56.605 56.287 -0.124 0.000 0.941 246 K CB -0.401 32.039 32.500 -0.101 0.000 1.023 246 K HN 0.537 nan 8.250 nan 0.000 0.477 247 I N 5.106 125.547 120.570 -0.216 0.000 2.406 247 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 247 I C -0.216 175.748 176.117 -0.255 0.000 0.999 247 I CA -0.940 60.269 61.300 -0.152 0.000 1.124 247 I CB 1.446 39.471 38.000 0.042 0.000 1.289 247 I HN 0.488 nan 8.210 nan 0.000 0.441 248 H N 4.275 123.364 119.070 0.031 0.000 2.641 248 H HA 0.216 4.772 4.556 -0.000 0.000 0.295 248 H C -0.222 175.114 175.328 0.014 0.000 1.070 248 H CA -0.278 55.773 56.048 0.004 0.000 1.257 248 H CB 1.823 31.584 29.762 -0.002 0.000 1.393 248 H HN 0.437 nan 8.280 nan 0.000 0.464 249 S N 4.016 119.750 115.700 0.056 0.000 2.465 249 S HA 0.152 4.622 4.470 -0.000 0.000 0.279 249 S C -0.156 174.456 174.600 0.019 0.000 1.201 249 S CA -0.597 57.611 58.200 0.013 0.000 1.053 249 S CB 0.200 63.283 63.200 -0.195 0.000 0.953 249 S HN 0.490 nan 8.310 nan 0.000 0.488 250 E N 3.256 123.483 120.200 0.045 0.000 2.248 250 E HA 0.453 4.803 4.350 -0.000 0.000 0.267 250 E C -1.136 175.476 176.600 0.021 0.000 0.877 250 E CA -0.665 55.746 56.400 0.017 0.000 0.759 250 E CB 2.044 31.755 29.700 0.018 0.000 1.182 250 E HN 0.413 nan 8.360 nan 0.000 0.418 251 V N 2.413 122.319 119.914 -0.013 0.000 2.495 251 V HA 0.509 4.629 4.120 -0.000 0.000 0.298 251 V C 0.062 176.142 176.094 -0.023 0.000 1.031 251 V CA -0.851 61.443 62.300 -0.011 0.000 0.871 251 V CB 1.751 33.528 31.823 -0.076 0.000 0.988 251 V HN 0.523 nan 8.190 nan 0.000 0.432 252 V N 0.952 120.874 119.914 0.013 0.000 3.001 252 V HA 0.730 4.850 4.120 -0.000 0.000 0.314 252 V C -0.265 175.857 176.094 0.047 0.000 1.099 252 V CA -0.929 61.380 62.300 0.015 0.000 0.989 252 V CB 2.073 33.909 31.823 0.023 0.000 1.040 252 V HN 0.699 nan 8.190 nan 0.000 0.434 253 E N 1.265 121.492 120.200 0.045 0.000 2.408 253 E HA 0.125 4.475 4.350 -0.000 0.000 0.259 253 E C 0.400 177.030 176.600 0.050 0.000 1.110 253 E CA -0.045 56.397 56.400 0.069 0.000 0.929 253 E CB 0.928 30.661 29.700 0.054 0.000 0.971 253 E HN 0.788 nan 8.360 nan 0.000 0.438 254 D N 0.833 121.260 120.400 0.044 0.000 2.149 254 D HA -0.151 4.489 4.640 -0.000 0.000 0.198 254 D C 1.832 178.139 176.300 0.011 0.000 0.990 254 D CA 2.073 56.083 54.000 0.017 0.000 0.839 254 D CB -0.251 40.544 40.800 -0.008 0.000 0.948 254 D HN 0.611 nan 8.370 nan 0.000 0.460 255 T N -0.922 113.643 114.554 0.019 0.000 2.720 255 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 255 T C 1.795 176.498 174.700 0.005 0.000 1.037 255 T CA 1.286 63.393 62.100 0.012 0.000 1.144 255 T CB -0.400 68.479 68.868 0.017 0.000 0.864 255 T HN 0.237 nan 8.240 nan 0.000 0.444 256 E N 1.467 121.675 120.200 0.014 0.000 2.106 256 E HA 0.092 4.442 4.350 -0.000 0.000 0.192 256 E C 2.642 179.254 176.600 0.021 0.000 0.984 256 E CA 0.870 57.280 56.400 0.016 0.000 0.806 256 E CB -0.338 29.376 29.700 0.024 0.000 0.750 256 E HN 0.694 nan 8.360 nan 0.000 0.458 257 A N 0.838 123.671 122.820 0.022 0.000 1.873 257 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 257 A C 2.480 180.069 177.584 0.009 0.000 1.186 257 A CA 1.056 53.107 52.037 0.024 0.000 0.616 257 A CB -0.585 18.428 19.000 0.021 0.000 0.823 257 A HN 0.109 nan 8.150 nan 0.000 0.442 258 V N -0.158 119.753 119.914 -0.005 0.000 2.358 258 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 258 V C 2.836 178.908 176.094 -0.036 0.000 1.047 258 V CA 2.240 64.529 62.300 -0.018 0.000 1.035 258 V CB -0.841 30.970 31.823 -0.021 0.000 0.658 258 V HN 0.702 nan 8.190 nan 0.000 0.452 259 S N 0.419 116.094 115.700 -0.042 0.000 2.374 259 S HA -0.275 4.195 4.470 -0.000 0.000 0.227 259 S C 2.097 176.606 174.600 -0.152 0.000 1.037 259 S CA 2.054 60.204 58.200 -0.084 0.000 1.024 259 S CB -0.385 62.776 63.200 -0.066 0.000 0.861 259 S HN 0.626 nan 8.310 nan 0.000 0.456 260 A N 0.638 123.404 122.820 -0.090 0.000 1.930 260 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 260 A C 2.392 179.943 177.584 -0.055 0.000 1.175 260 A CA 1.610 53.603 52.037 -0.074 0.000 0.627 260 A CB -1.038 18.061 19.000 0.165 0.000 0.815 260 A HN 0.475 nan 8.150 nan 0.000 0.443 261 V N 0.090 119.992 119.914 -0.020 0.000 2.287 261 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 261 V C 2.796 178.867 176.094 -0.039 0.000 1.053 261 V CA 2.515 64.812 62.300 -0.006 0.000 1.027 261 V CB -0.766 31.054 31.823 -0.005 0.000 0.646 261 V HN 0.740 nan 8.190 nan 0.000 0.447 262 Q N 0.183 119.936 119.800 -0.078 0.000 2.050 262 Q HA -0.233 4.106 4.340 -0.000 0.000 0.202 262 Q C 2.205 178.128 176.000 -0.129 0.000 0.980 262 Q CA 2.024 57.774 55.803 -0.089 0.000 0.840 262 Q CB -0.379 28.302 28.738 -0.093 0.000 0.898 262 Q HN 0.718 nan 8.270 nan 0.000 0.424 263 Q N -0.499 119.142 119.800 -0.265 0.000 2.119 263 Q HA -0.088 4.252 4.340 -0.000 0.000 0.201 263 Q C 2.003 177.923 176.000 -0.133 0.000 0.972 263 Q CA 1.034 56.615 55.803 -0.369 0.000 0.847 263 Q CB -0.247 27.874 28.738 -1.029 0.000 0.903 263 Q HN 0.371 nan 8.270 nan 0.000 0.433 264 L N 1.069 122.283 121.223 -0.014 0.000 2.131 264 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 264 L C 2.188 179.101 176.870 0.072 0.000 1.092 264 L CA 1.117 56.049 54.840 0.154 0.000 0.759 264 L CB -0.386 41.778 42.059 0.175 0.000 0.903 264 L HN 0.308 nan 8.230 nan 0.000 0.435 265 L N 0.175 121.413 121.223 0.023 0.000 2.027 265 L HA -0.200 4.140 4.340 -0.000 0.000 0.206 265 L C 2.165 179.047 176.870 0.020 0.000 1.074 265 L CA 1.928 56.779 54.840 0.019 0.000 0.745 265 L CB -0.756 41.303 42.059 0.001 0.000 0.898 265 L HN 0.218 nan 8.230 nan 0.000 0.433 266 D N -0.447 119.955 120.400 0.003 0.000 2.144 266 D HA -0.147 4.493 4.640 -0.000 0.000 0.200 266 D C 1.675 177.998 176.300 0.038 0.000 0.978 266 D CA 1.351 55.357 54.000 0.011 0.000 0.833 266 D CB -0.081 40.711 40.800 -0.014 0.000 0.961 266 D HN 0.454 nan 8.370 nan 0.000 0.470 267 D N 0.556 120.990 120.400 0.057 0.000 2.120 267 D HA -0.060 4.580 4.640 -0.000 0.000 0.202 267 D C 1.279 177.634 176.300 0.092 0.000 0.972 267 D CA 0.859 54.911 54.000 0.087 0.000 0.837 267 D CB 0.151 41.029 40.800 0.129 0.000 0.989 267 D HN 0.151 nan 8.370 nan 0.000 0.469 268 E N 0.523 120.774 120.200 0.084 0.000 2.603 268 E HA 0.048 4.397 4.350 -0.000 0.000 0.211 268 E C -0.142 176.493 176.600 0.058 0.000 0.995 268 E CA -0.159 56.285 56.400 0.072 0.000 0.990 268 E CB 0.287 30.029 29.700 0.069 0.000 1.036 268 E HN 0.340 nan 8.360 nan 0.000 0.475 269 R N 1.392 121.924 120.500 0.052 0.000 3.034 269 R HA -0.218 4.122 4.340 -0.000 0.000 0.237 269 R C -0.254 176.069 176.300 0.037 0.000 0.861 269 R CA 0.794 56.918 56.100 0.040 0.000 0.588 269 R CB -2.600 27.722 30.300 0.037 0.000 1.035 269 R HN 0.190 nan 8.270 nan 0.000 0.488 270 M N -0.987 118.636 119.600 0.040 0.000 2.224 270 M HA 0.423 4.903 4.480 -0.000 0.000 0.281 270 M C -1.264 175.057 176.300 0.035 0.000 1.025 270 M CA -1.392 53.930 55.300 0.037 0.000 0.954 270 M CB 2.013 34.639 32.600 0.043 0.000 1.639 270 M HN 0.044 nan 8.290 nan 0.000 0.461 271 L N 5.370 126.610 121.223 0.027 0.000 2.278 271 L HA 0.693 5.033 4.340 -0.000 0.000 0.287 271 L C -0.590 176.296 176.870 0.026 0.000 1.072 271 L CA -0.183 54.671 54.840 0.023 0.000 0.819 271 L CB 1.207 43.275 42.059 0.016 0.000 1.176 271 L HN 0.698 nan 8.230 nan 0.000 0.435 272 V N 1.602 121.534 119.914 0.029 0.000 3.103 272 V HA 0.638 4.758 4.120 -0.000 0.000 0.318 272 V C 0.101 176.211 176.094 0.025 0.000 1.114 272 V CA -0.990 61.330 62.300 0.033 0.000 1.020 272 V CB 1.560 33.411 31.823 0.045 0.000 1.085 272 V HN 0.755 nan 8.190 nan 0.000 0.446 273 E N 2.049 122.265 120.200 0.027 0.000 2.392 273 E HA 0.221 4.571 4.350 -0.000 0.000 0.259 273 E C -1.852 174.758 176.600 0.018 0.000 1.108 273 E CA -1.332 55.079 56.400 0.018 0.000 0.916 273 E CB 1.133 30.845 29.700 0.020 0.000 0.989 273 E HN 0.580 nan 8.360 nan 0.000 0.432 274 P HA -0.251 nan 4.420 nan 0.000 0.216 274 P C 0.837 178.146 177.300 0.015 0.000 1.150 274 P CA 1.751 64.853 63.100 0.004 0.000 0.843 274 P CB 0.137 31.829 31.700 -0.013 0.000 0.787 275 A N -1.221 121.609 122.820 0.016 0.000 1.940 275 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 275 A C 2.462 180.064 177.584 0.030 0.000 1.176 275 A CA 1.976 54.026 52.037 0.023 0.000 0.631 275 A CB -1.839 17.177 19.000 0.027 0.000 0.814 275 A HN 0.329 nan 8.150 nan 0.000 0.446 276 C N -0.770 118.553 119.300 0.039 0.000 2.467 276 C HA 0.173 4.633 4.460 -0.000 0.000 0.279 276 C C 2.865 177.881 174.990 0.043 0.000 1.347 276 C CA 0.768 59.811 59.018 0.042 0.000 1.748 276 C CB -1.574 26.198 27.740 0.053 0.000 1.977 276 C HN 0.617 nan 8.230 nan 0.000 0.501 277 G N 0.168 108.994 108.800 0.044 0.000 2.432 277 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.219 277 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.219 277 G C 1.932 176.867 174.900 0.058 0.000 1.135 277 G CA 0.982 46.117 45.100 0.057 0.000 0.767 277 G HN 0.697 nan 8.290 nan 0.000 0.550 278 A N 1.137 123.981 122.820 0.040 0.000 1.933 278 A HA 0.261 4.581 4.320 -0.000 0.000 0.218 278 A C 2.797 180.401 177.584 0.033 0.000 1.175 278 A CA 2.174 54.233 52.037 0.038 0.000 0.628 278 A CB -0.685 18.335 19.000 0.033 0.000 0.814 278 A HN 0.706 nan 8.150 nan 0.000 0.444 279 A N -0.306 122.528 122.820 0.024 0.000 1.873 279 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 279 A C 2.079 179.670 177.584 0.011 0.000 1.186 279 A CA 1.470 53.511 52.037 0.008 0.000 0.616 279 A CB -0.623 18.373 19.000 -0.008 0.000 0.823 279 A HN 0.448 nan 8.150 nan 0.000 0.442 280 L N -0.490 120.756 121.223 0.037 0.000 2.362 280 L HA -0.110 4.230 4.340 -0.000 0.000 0.219 280 L C 2.823 179.737 176.870 0.074 0.000 1.134 280 L CA 0.641 55.505 54.840 0.040 0.000 0.807 280 L CB -0.315 41.828 42.059 0.139 0.000 0.927 280 L HN 0.429 nan 8.230 nan 0.000 0.447 281 A N -0.016 122.861 122.820 0.095 0.000 2.070 281 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 281 A C 2.545 180.154 177.584 0.041 0.000 1.159 281 A CA 1.386 53.484 52.037 0.102 0.000 0.656 281 A CB -0.484 18.558 19.000 0.069 0.000 0.800 281 A HN 0.390 nan 8.150 nan 0.000 0.453 282 A N 0.146 122.967 122.820 0.002 0.000 1.933 282 A HA -0.060 4.259 4.320 -0.000 0.000 0.218 282 A C 1.969 179.518 177.584 -0.058 0.000 1.175 282 A CA 1.680 53.702 52.037 -0.025 0.000 0.628 282 A CB -0.367 18.616 19.000 -0.028 0.000 0.814 282 A HN 0.428 nan 8.150 nan 0.000 0.444 283 I N -1.889 118.612 120.570 -0.115 0.000 2.315 283 I HA -0.110 4.059 4.170 -0.000 0.000 0.233 283 I C 2.345 178.375 176.117 -0.146 0.000 1.067 283 I CA 1.000 62.177 61.300 -0.204 0.000 1.376 283 I CB -1.963 35.790 38.000 -0.412 0.000 1.143 283 I HN 0.420 nan 8.210 nan 0.000 0.421 284 Y N 1.341 121.617 120.300 -0.040 0.000 2.283 284 Y HA -0.215 4.334 4.550 -0.000 0.000 0.285 284 Y C 2.504 178.382 175.900 -0.037 0.000 1.176 284 Y CA 1.218 59.294 58.100 -0.041 0.000 1.229 284 Y CB -0.349 38.090 38.460 -0.035 0.000 0.975 284 Y HN 0.156 nan 8.280 nan 0.000 0.537 285 S N -1.185 114.581 115.700 0.110 0.000 2.577 285 S HA 0.218 4.688 4.470 -0.000 0.000 0.219 285 S C 1.548 176.157 174.600 0.015 0.000 0.962 285 S CA 0.555 58.787 58.200 0.054 0.000 0.921 285 S CB 0.147 63.371 63.200 0.040 0.000 0.789 285 S HN 0.694 nan 8.310 nan 0.000 0.497 286 G N 1.458 110.257 108.800 -0.000 0.000 2.162 286 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 286 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 286 G C 0.809 175.687 174.900 -0.036 0.000 0.976 286 G CA 0.350 45.435 45.100 -0.024 0.000 0.655 286 G HN 0.431 nan 8.290 nan 0.000 0.533 287 L N -0.760 120.442 121.223 -0.035 0.000 2.013 287 L HA -0.081 4.259 4.340 -0.000 0.000 0.212 287 L C 3.027 179.858 176.870 -0.066 0.000 1.073 287 L CA 2.362 57.174 54.840 -0.047 0.000 0.753 287 L CB -1.108 40.929 42.059 -0.037 0.000 0.890 287 L HN 0.388 nan 8.230 nan 0.000 0.432 288 L N -0.632 120.551 121.223 -0.066 0.000 2.079 288 L HA -0.182 4.157 4.340 -0.000 0.000 0.210 288 L C 2.828 179.654 176.870 -0.073 0.000 1.081 288 L CA 1.539 56.334 54.840 -0.075 0.000 0.752 288 L CB -0.661 41.355 42.059 -0.071 0.000 0.896 288 L HN 0.183 nan 8.230 nan 0.000 0.433 289 R N -1.029 119.433 120.500 -0.063 0.000 2.066 289 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 289 R C 2.397 178.662 176.300 -0.058 0.000 1.131 289 R CA 1.205 57.272 56.100 -0.056 0.000 0.955 289 R CB -0.356 29.915 30.300 -0.048 0.000 0.851 289 R HN 0.323 nan 8.270 nan 0.000 0.432 290 R N 0.820 121.284 120.500 -0.059 0.000 2.080 290 R HA -0.100 4.239 4.340 -0.000 0.000 0.236 290 R C 2.430 178.683 176.300 -0.079 0.000 1.137 290 R CA 1.328 57.392 56.100 -0.060 0.000 0.943 290 R CB -0.363 29.903 30.300 -0.056 0.000 0.846 290 R HN 0.177 nan 8.270 nan 0.000 0.431 291 L N 0.443 121.602 121.223 -0.107 0.000 2.079 291 L HA -0.228 4.111 4.340 -0.000 0.000 0.210 291 L C 2.693 179.489 176.870 -0.124 0.000 1.081 291 L CA 1.469 56.214 54.840 -0.157 0.000 0.752 291 L CB -0.431 41.485 42.059 -0.239 0.000 0.896 291 L HN 0.371 nan 8.230 nan 0.000 0.433 292 Q N -0.521 119.223 119.800 -0.092 0.000 2.079 292 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 292 Q C 2.456 178.422 176.000 -0.055 0.000 0.974 292 Q CA 1.531 57.293 55.803 -0.068 0.000 0.840 292 Q CB -0.143 28.562 28.738 -0.056 0.000 0.898 292 Q HN 0.568 nan 8.270 nan 0.000 0.430 293 A N 1.365 124.153 122.820 -0.053 0.000 1.858 293 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 293 A C 1.720 179.279 177.584 -0.042 0.000 1.190 293 A CA 1.546 53.558 52.037 -0.042 0.000 0.617 293 A CB -0.520 18.456 19.000 -0.040 0.000 0.827 293 A HN 0.347 nan 8.150 nan 0.000 0.443 294 E N -1.588 118.581 120.200 -0.051 0.000 2.401 294 E HA 0.087 4.437 4.350 -0.000 0.000 0.199 294 E C 1.250 177.826 176.600 -0.041 0.000 1.023 294 E CA 0.417 56.790 56.400 -0.046 0.000 0.859 294 E CB -0.254 29.412 29.700 -0.057 0.000 0.780 294 E HN 0.835 nan 8.360 nan 0.000 0.523 295 G N 0.324 109.097 108.800 -0.045 0.000 2.176 295 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.253 295 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.253 295 G C 0.839 175.720 174.900 -0.031 0.000 0.979 295 G CA 0.220 45.300 45.100 -0.033 0.000 0.641 295 G HN 0.394 nan 8.290 nan 0.000 0.530 296 C N 0.783 120.046 119.300 -0.062 0.000 2.536 296 C HA 0.661 5.121 4.460 -0.000 0.000 0.285 296 C C 0.846 175.793 174.990 -0.071 0.000 1.371 296 C CA 0.189 59.169 59.018 -0.063 0.000 1.675 296 C CB -1.783 25.831 27.740 -0.210 0.000 1.689 296 C HN 0.451 nan 8.230 nan 0.000 0.589 297 L N 0.923 122.113 121.223 -0.055 0.000 2.545 297 L HA 0.374 4.713 4.340 -0.000 0.000 0.258 297 L C -2.414 174.440 176.870 -0.028 0.000 0.942 297 L CA -1.487 53.331 54.840 -0.036 0.000 0.855 297 L CB 2.283 44.301 42.059 -0.069 0.000 1.374 297 L HN -0.206 nan 8.230 nan 0.000 0.411 298 P HA 0.056 nan 4.420 nan 0.000 0.265 298 P C -2.393 174.893 177.300 -0.025 0.000 1.187 298 P CA -0.847 62.240 63.100 -0.021 0.000 0.766 298 P CB 0.350 32.038 31.700 -0.021 0.000 0.820 299 P HA -0.096 nan 4.420 nan 0.000 0.218 299 P C 0.579 177.866 177.300 -0.021 0.000 1.146 299 P CA 1.573 64.660 63.100 -0.023 0.000 0.813 299 P CB 0.243 31.931 31.700 -0.020 0.000 0.778 300 S N -0.832 114.857 115.700 -0.019 0.000 2.594 300 S HA 0.577 5.047 4.470 -0.000 0.000 0.296 300 S C -1.505 173.084 174.600 -0.018 0.000 1.124 300 S CA -0.678 57.512 58.200 -0.016 0.000 1.011 300 S CB 0.154 63.346 63.200 -0.013 0.000 1.016 300 S HN -0.256 nan 8.310 nan 0.000 0.485 301 L N 3.864 125.079 121.223 -0.013 0.000 2.356 301 L HA 0.507 4.847 4.340 -0.000 0.000 0.277 301 L C 1.496 178.367 176.870 0.001 0.000 0.996 301 L CA -0.400 54.431 54.840 -0.014 0.000 0.822 301 L CB 1.459 43.509 42.059 -0.014 0.000 1.256 301 L HN 0.727 nan 8.230 nan 0.000 0.413 302 T N 0.428 114.975 114.554 -0.011 0.000 2.869 302 T HA -0.054 4.296 4.350 -0.000 0.000 0.270 302 T C 0.584 175.325 174.700 0.068 0.000 1.082 302 T CA 1.608 63.712 62.100 0.008 0.000 1.123 302 T CB -0.041 68.805 68.868 -0.037 0.000 0.856 302 T HN 0.876 nan 8.240 nan 0.000 0.499 303 S N -1.923 113.813 115.700 0.060 0.000 2.701 303 S HA 0.428 4.898 4.470 -0.000 0.000 0.267 303 S C -1.561 173.093 174.600 0.090 0.000 1.034 303 S CA -0.564 57.733 58.200 0.160 0.000 0.867 303 S CB 1.297 64.677 63.200 0.300 0.000 1.123 303 S HN 0.429 nan 8.310 nan 0.000 0.470 304 V N 0.916 120.919 119.914 0.150 0.000 2.668 304 V HA 0.745 4.864 4.120 -0.000 0.000 0.304 304 V C -1.404 174.772 176.094 0.137 0.000 1.071 304 V CA -0.446 61.903 62.300 0.080 0.000 0.894 304 V CB 1.589 33.429 31.823 0.029 0.000 1.008 304 V HN 1.110 nan 8.190 nan 0.000 0.425 305 V N 7.262 127.230 119.914 0.089 0.000 2.370 305 V HA 0.479 4.599 4.120 -0.000 0.000 0.279 305 V C -0.071 176.056 176.094 0.056 0.000 1.029 305 V CA -0.441 61.923 62.300 0.106 0.000 0.870 305 V CB 1.637 33.505 31.823 0.076 0.000 0.984 305 V HN 0.687 nan 8.190 nan 0.000 0.451 306 V N 6.667 126.612 119.914 0.052 0.000 2.347 306 V HA 0.406 4.526 4.120 -0.000 0.000 0.280 306 V C 0.194 176.294 176.094 0.010 0.000 1.021 306 V CA -0.449 61.857 62.300 0.011 0.000 0.847 306 V CB 1.568 33.384 31.823 -0.012 0.000 0.990 306 V HN 0.668 nan 8.190 nan 0.000 0.444 307 I N 5.374 125.930 120.570 -0.023 0.000 2.421 307 I HA 0.100 4.270 4.170 -0.000 0.000 0.291 307 I C 0.122 176.220 176.117 -0.032 0.000 1.089 307 I CA -0.030 61.244 61.300 -0.044 0.000 1.354 307 I CB 1.140 39.061 38.000 -0.131 0.000 1.413 307 I HN 0.328 nan 8.210 nan 0.000 0.513 308 V N 7.059 126.979 119.914 0.010 0.000 2.276 308 V HA -0.037 4.082 4.120 -0.000 0.000 0.249 308 V C 1.307 177.439 176.094 0.062 0.000 1.160 308 V CA -0.424 61.895 62.300 0.033 0.000 1.042 308 V CB -0.124 31.728 31.823 0.048 0.000 1.224 308 V HN 1.064 nan 8.190 nan 0.000 0.496 309 C N 1.693 121.031 119.300 0.063 0.000 2.403 309 C HA 0.131 4.591 4.460 -0.000 0.000 0.279 309 C C 2.079 177.194 174.990 0.210 0.000 1.269 309 C CA 0.397 59.543 59.018 0.214 0.000 1.774 309 C CB -1.601 26.270 27.740 0.218 0.000 1.993 309 C HN 1.183 nan 8.230 nan 0.000 0.496 310 G N 0.947 109.817 108.800 0.117 0.000 2.779 310 G HA2 0.319 4.279 3.960 -0.000 0.000 0.284 310 G HA3 0.319 4.279 3.960 -0.000 0.000 0.284 310 G C 0.615 175.553 174.900 0.063 0.000 1.326 310 G CA 0.966 46.114 45.100 0.080 0.000 0.983 310 G HN 2.797 nan 8.290 nan 0.000 0.555 311 G N -1.171 107.655 108.800 0.043 0.000 2.697 311 G HA2 0.196 4.156 3.960 -0.000 0.000 0.686 311 G HA3 0.196 4.156 3.960 -0.000 0.000 0.686 311 G C 0.151 175.055 174.900 0.006 0.000 1.179 311 G CA 0.706 45.817 45.100 0.019 0.000 0.765 311 G HN 1.229 nan 8.290 nan 0.000 0.649 312 N N 0.073 118.770 118.700 -0.005 0.000 2.387 312 N HA -0.053 4.687 4.740 -0.000 0.000 0.176 312 N C 1.221 176.730 175.510 -0.000 0.000 1.022 312 N CA 0.465 53.512 53.050 -0.005 0.000 0.883 312 N CB 0.075 38.555 38.487 -0.011 0.000 1.019 312 N HN 0.525 nan 8.380 nan 0.000 0.435 313 N N 1.435 120.135 118.700 -0.000 0.000 2.892 313 N HA 0.097 4.836 4.740 -0.000 0.000 0.300 313 N C -1.226 174.284 175.510 0.000 0.000 1.211 313 N CA 0.150 53.200 53.050 -0.000 0.000 1.158 313 N CB -0.558 37.927 38.487 -0.003 0.000 1.455 313 N HN 0.143 nan 8.380 nan 0.000 0.524 314 I N 1.201 121.772 120.570 0.002 0.000 2.793 314 I HA 0.410 4.580 4.170 -0.000 0.000 0.295 314 I C -1.964 174.155 176.117 0.004 0.000 1.610 314 I CA -0.440 60.861 61.300 0.002 0.000 0.986 314 I CB 1.507 39.510 38.000 0.004 0.000 1.402 314 I HN 0.550 nan 8.210 nan 0.000 0.500 315 N N 2.465 121.167 118.700 0.003 0.000 3.227 315 N HA 0.382 5.122 4.740 -0.000 0.000 0.241 315 N C -0.251 175.261 175.510 0.004 0.000 1.480 315 N CA -0.216 52.837 53.050 0.005 0.000 0.886 315 N CB 0.551 39.042 38.487 0.005 0.000 1.406 315 N HN 0.250 nan 8.380 nan 0.000 0.514 316 S N 0.154 115.857 115.700 0.004 0.000 2.380 316 S HA -0.273 4.197 4.470 -0.000 0.000 0.229 316 S C 1.484 176.086 174.600 0.003 0.000 1.050 316 S CA 1.890 60.092 58.200 0.003 0.000 1.100 316 S CB -0.560 62.642 63.200 0.004 0.000 0.984 316 S HN 0.582 nan 8.310 nan 0.000 0.434 317 R N 0.805 121.308 120.500 0.005 0.000 2.091 317 R HA -0.053 4.287 4.340 -0.000 0.000 0.238 317 R C 2.425 178.729 176.300 0.006 0.000 1.136 317 R CA 1.152 57.256 56.100 0.006 0.000 0.959 317 R CB -0.325 29.980 30.300 0.007 0.000 0.856 317 R HN 0.328 nan 8.270 nan 0.000 0.437 318 E N 1.001 121.203 120.200 0.004 0.000 2.077 318 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 318 E C 1.967 178.566 176.600 -0.002 0.000 0.989 318 E CA 0.906 57.307 56.400 0.001 0.000 0.800 318 E CB -0.178 29.521 29.700 -0.001 0.000 0.746 318 E HN 0.106 nan 8.360 nan 0.000 0.452 319 L N 1.432 122.654 121.223 -0.003 0.000 2.042 319 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 319 L C 2.253 179.121 176.870 -0.002 0.000 1.076 319 L CA 1.745 56.581 54.840 -0.006 0.000 0.749 319 L CB -0.585 41.470 42.059 -0.007 0.000 0.893 319 L HN 0.037 nan 8.230 nan 0.000 0.432 320 Q N -0.303 119.499 119.800 0.003 0.000 2.050 320 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 320 Q C 2.292 178.303 176.000 0.018 0.000 0.980 320 Q CA 1.923 57.730 55.803 0.007 0.000 0.840 320 Q CB -0.626 28.116 28.738 0.008 0.000 0.898 320 Q HN 0.661 nan 8.270 nan 0.000 0.424 321 A N 0.845 123.677 122.820 0.020 0.000 1.873 321 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 321 A C 2.312 179.928 177.584 0.052 0.000 1.193 321 A CA 1.617 53.677 52.037 0.038 0.000 0.629 321 A CB -0.949 18.069 19.000 0.030 0.000 0.826 321 A HN 0.373 nan 8.150 nan 0.000 0.447 322 L N -0.843 120.387 121.223 0.012 0.000 1.989 322 L HA -0.254 4.086 4.340 -0.000 0.000 0.211 322 L C 2.637 179.522 176.870 0.025 0.000 1.071 322 L CA 2.091 56.922 54.840 -0.015 0.000 0.749 322 L CB -0.559 41.475 42.059 -0.041 0.000 0.890 322 L HN 0.361 nan 8.230 nan 0.000 0.431 323 K N -0.783 119.628 120.400 0.018 0.000 2.103 323 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 323 K C 2.118 178.742 176.600 0.041 0.000 1.048 323 K CA 1.776 58.075 56.287 0.020 0.000 0.930 323 K CB -0.289 32.213 32.500 0.004 0.000 0.716 323 K HN 0.280 nan 8.250 nan 0.000 0.444 324 T N -0.000 114.584 114.554 0.051 0.000 2.732 324 T HA -0.161 4.189 4.350 -0.000 0.000 0.261 324 T C 1.643 176.394 174.700 0.085 0.000 1.040 324 T CA 1.075 63.206 62.100 0.052 0.000 1.145 324 T CB -0.342 68.551 68.868 0.042 0.000 0.866 324 T HN 0.326 nan 8.240 nan 0.000 0.427 325 H N 0.631 119.699 119.070 -0.004 0.000 2.492 325 H HA -0.056 4.500 4.556 -0.000 0.000 0.296 325 H C 0.939 176.265 175.328 -0.004 0.000 1.095 325 H CA 1.043 57.089 56.048 -0.004 0.000 1.281 325 H CB -0.136 29.624 29.762 -0.003 0.000 1.374 325 H HN 0.200 nan 8.280 nan 0.000 0.545 326 L N -0.172 121.178 121.223 0.211 0.000 3.014 326 L HA 0.283 4.623 4.340 -0.000 0.000 0.263 326 L C 1.007 177.914 176.870 0.061 0.000 1.207 326 L CA 0.662 55.586 54.840 0.140 0.000 1.017 326 L CB 0.213 42.331 42.059 0.097 0.000 1.360 326 L HN 0.349 nan 8.230 nan 0.000 0.560 327 G N 0.760 109.585 108.800 0.042 0.000 2.387 327 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.270 327 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.270 327 G C -0.028 174.879 174.900 0.012 0.000 0.957 327 G CA 0.260 45.371 45.100 0.018 0.000 1.352 327 G HN 0.400 nan 8.290 nan 0.000 0.457 328 Q N 0.000 119.806 119.800 0.010 0.000 2.315 328 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 328 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 328 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 328 Q HN 0.000 nan 8.270 nan 0.000 0.481