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 1vdh_1_B DATA FIRST_RESID 3 DATA SEQUENCE RHVPEPTHTL EGWHVLHDFR LLDFARWFSA PLEAREDAWE ELKGLVREWR DATA SEQUENCE ELEEAGQGSY GIYQVVGHKA DLLFLNLRPG LDPLLEAEAR LSRSAFARYL DATA SEQUENCE GRSYSFYSVV ELGSQEKPLD PESPYVKPRL TPRVPKSGYV CFYPMNKRRQ DATA SEQUENCE GQDNWYMLPA KERASLMKAH GETGRKYQGE VMQVISGAQG LDDWEWGVDL DATA SEQUENCE FSEDPVQFKK IVYEMRFDEV SARYGEFGPF FVGKYLDEEA LRAFLGL 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.334 176.300 0.057 0.000 0.893 3 R CA 0.000 56.126 56.100 0.044 0.000 0.921 3 R CB 0.000 30.324 30.300 0.040 0.000 0.687 4 H N 0.795 119.863 119.070 -0.004 0.000 2.899 4 H HA 0.262 4.817 4.556 -0.002 0.000 0.303 4 H C -0.786 174.538 175.328 -0.008 0.000 1.042 4 H CA 0.346 56.390 56.048 -0.006 0.000 1.479 4 H CB 0.631 30.391 29.762 -0.003 0.000 1.493 4 H HN 0.190 nan 8.280 nan 0.000 0.534 5 V N 9.442 129.058 119.914 -0.498 0.000 2.350 5 V HA 0.245 4.364 4.120 -0.002 0.000 0.276 5 V C -1.823 173.978 176.094 -0.487 0.000 1.028 5 V CA -1.581 60.512 62.300 -0.345 0.000 0.860 5 V CB 0.968 32.668 31.823 -0.204 0.000 0.990 5 V HN 0.853 nan 8.190 nan 0.000 0.453 6 P HA 0.325 nan 4.420 nan 0.000 0.275 6 P C -0.648 176.585 177.300 -0.111 0.000 1.227 6 P CA -0.306 62.717 63.100 -0.129 0.000 0.781 6 P CB 1.568 33.271 31.700 0.005 0.000 0.906 7 E N 2.790 122.932 120.200 -0.097 0.000 3.303 7 E HA 0.344 4.693 4.350 -0.002 0.000 0.215 7 E C -2.390 174.138 176.600 -0.121 0.000 1.181 7 E CA -2.138 54.200 56.400 -0.105 0.000 0.998 7 E CB -0.288 29.346 29.700 -0.111 0.000 1.312 7 E HN 0.324 nan 8.360 nan 0.000 0.412 8 P HA -0.018 nan 4.420 nan 0.000 0.264 8 P C -0.409 176.744 177.300 -0.245 0.000 1.183 8 P CA 0.156 63.191 63.100 -0.109 0.000 0.763 8 P CB 0.606 32.257 31.700 -0.082 0.000 0.807 9 T N 3.686 118.172 114.554 -0.113 0.000 2.916 9 T HA 0.064 4.412 4.350 -0.002 0.000 0.303 9 T C 0.304 174.928 174.700 -0.126 0.000 1.025 9 T CA -0.000 62.047 62.100 -0.088 0.000 1.142 9 T CB -0.140 68.790 68.868 0.104 0.000 0.947 9 T HN 0.329 nan 8.240 nan 0.000 0.544 10 H N 2.052 121.170 119.070 0.079 0.000 2.511 10 H HA 0.497 5.052 4.556 -0.002 0.000 0.346 10 H C 0.779 176.161 175.328 0.090 0.000 1.128 10 H CA -0.273 55.818 56.048 0.071 0.000 1.342 10 H CB 1.173 30.965 29.762 0.050 0.000 1.470 10 H HN 0.740 nan 8.280 nan 0.000 0.546 11 T N 0.208 114.882 114.554 0.200 0.000 2.864 11 T HA 0.639 4.987 4.350 -0.002 0.000 0.299 11 T C -0.731 174.039 174.700 0.118 0.000 1.166 11 T CA -1.033 61.159 62.100 0.154 0.000 1.007 11 T CB 1.457 70.412 68.868 0.144 0.000 1.219 11 T HN 0.346 nan 8.240 nan 0.000 0.506 12 L N 1.102 122.384 121.223 0.099 0.000 2.386 12 L HA 0.674 5.013 4.340 -0.002 0.000 0.271 12 L C -0.770 176.140 176.870 0.067 0.000 0.993 12 L CA -0.986 53.898 54.840 0.073 0.000 0.819 12 L CB 2.246 44.341 42.059 0.060 0.000 1.294 12 L HN 0.689 nan 8.230 nan 0.000 0.414 13 E N 0.829 121.062 120.200 0.056 0.000 2.191 13 E HA 0.612 4.960 4.350 -0.002 0.000 0.274 13 E C 0.090 176.725 176.600 0.059 0.000 0.948 13 E CA -0.168 56.260 56.400 0.046 0.000 0.802 13 E CB 2.102 31.816 29.700 0.024 0.000 1.137 13 E HN 0.652 nan 8.360 nan 0.000 0.397 14 G N 0.944 109.784 108.800 0.067 0.000 3.341 14 G HA2 0.163 4.121 3.960 -0.002 0.000 0.177 14 G HA3 0.163 4.121 3.960 -0.002 0.000 0.177 14 G C -0.893 174.152 174.900 0.242 0.000 1.236 14 G CA -0.552 44.591 45.100 0.072 0.000 0.888 14 G HN 0.304 nan 8.290 nan 0.000 0.644 15 W N 1.867 123.240 121.300 0.121 0.000 2.170 15 W HA 0.314 4.973 4.660 -0.002 0.000 0.342 15 W C 0.775 177.413 176.519 0.197 0.000 1.294 15 W CA -0.420 57.025 57.345 0.168 0.000 1.246 15 W CB -0.498 29.027 29.460 0.109 0.000 1.156 15 W HN 0.322 nan 8.180 nan 0.000 0.572 16 H N 0.675 119.902 119.070 0.261 0.000 2.551 16 H HA 0.378 4.933 4.556 -0.002 0.000 0.358 16 H C -0.466 174.951 175.328 0.148 0.000 1.151 16 H CA -0.394 55.763 56.048 0.182 0.000 1.374 16 H CB 1.495 31.392 29.762 0.226 0.000 1.473 16 H HN -0.065 nan 8.280 nan 0.000 0.574 17 V N 3.491 123.544 119.914 0.230 0.000 2.656 17 V HA 0.203 4.321 4.120 -0.002 0.000 0.307 17 V C -0.678 175.528 176.094 0.186 0.000 1.051 17 V CA -0.805 61.593 62.300 0.162 0.000 0.893 17 V CB 2.202 34.137 31.823 0.185 0.000 0.999 17 V HN 0.381 nan 8.190 nan 0.000 0.426 18 L N 3.775 125.022 121.223 0.040 0.000 2.404 18 L HA 0.655 4.993 4.340 -0.002 0.000 0.272 18 L C -0.953 175.823 176.870 -0.156 0.000 0.980 18 L CA -0.110 54.745 54.840 0.025 0.000 0.836 18 L CB 1.486 43.524 42.059 -0.035 0.000 1.238 18 L HN 0.692 nan 8.230 nan 0.000 0.408 19 H N 3.123 122.102 119.070 -0.153 0.000 2.594 19 H HA 0.462 5.017 4.556 -0.002 0.000 0.304 19 H C -1.005 174.143 175.328 -0.301 0.000 1.068 19 H CA -0.212 55.600 56.048 -0.393 0.000 1.308 19 H CB 1.081 30.448 29.762 -0.659 0.000 1.409 19 H HN 0.452 nan 8.280 nan 0.000 0.460 20 D N 4.364 124.618 120.400 -0.244 0.000 2.464 20 D HA 0.124 4.762 4.640 -0.002 0.000 0.243 20 D C -0.991 175.293 176.300 -0.026 0.000 1.104 20 D CA -0.553 53.422 54.000 -0.041 0.000 0.883 20 D CB 0.009 40.838 40.800 0.048 0.000 1.050 20 D HN 0.242 nan 8.370 nan 0.000 0.524 21 F N 2.928 122.950 119.950 0.119 0.000 2.404 21 F HA 0.490 5.015 4.527 -0.002 0.000 0.345 21 F C 1.172 177.097 175.800 0.209 0.000 1.110 21 F CA -0.378 57.704 58.000 0.136 0.000 1.130 21 F CB 1.114 40.142 39.000 0.046 0.000 1.129 21 F HN -0.037 nan 8.300 nan 0.000 0.500 22 R N 3.443 124.197 120.500 0.423 0.000 2.771 22 R HA 0.627 4.966 4.340 -0.002 0.000 0.274 22 R C -1.582 174.903 176.300 0.309 0.000 0.987 22 R CA -1.161 55.141 56.100 0.337 0.000 0.908 22 R CB 2.510 33.006 30.300 0.326 0.000 1.213 22 R HN 0.559 nan 8.270 nan 0.000 0.468 23 L N 2.261 123.635 121.223 0.252 0.000 2.309 23 L HA 0.436 4.775 4.340 -0.002 0.000 0.282 23 L C -0.481 176.508 176.870 0.198 0.000 1.036 23 L CA -1.079 53.916 54.840 0.258 0.000 0.806 23 L CB 1.467 43.673 42.059 0.246 0.000 1.220 23 L HN 0.311 nan 8.230 nan 0.000 0.429 24 L N 2.671 124.022 121.223 0.212 0.000 2.292 24 L HA 0.284 4.622 4.340 -0.002 0.000 0.284 24 L C -0.046 176.908 176.870 0.140 0.000 1.065 24 L CA 0.063 54.918 54.840 0.025 0.000 0.806 24 L CB 0.985 42.885 42.059 -0.265 0.000 1.175 24 L HN 0.439 nan 8.230 nan 0.000 0.431 25 D N 4.129 124.605 120.400 0.128 0.000 2.470 25 D HA 0.015 4.654 4.640 -0.002 0.000 0.226 25 D C 0.973 177.469 176.300 0.327 0.000 1.196 25 D CA 0.122 54.275 54.000 0.255 0.000 0.979 25 D CB 0.012 40.947 40.800 0.224 0.000 1.059 25 D HN 0.515 nan 8.370 nan 0.000 0.515 26 F N 2.272 122.403 119.950 0.301 0.000 2.091 26 F HA -0.235 4.291 4.527 -0.002 0.000 0.299 26 F C 2.556 178.623 175.800 0.446 0.000 1.103 26 F CA 1.546 59.809 58.000 0.439 0.000 1.228 26 F CB -0.587 38.593 39.000 0.300 0.000 0.984 26 F HN 0.471 nan 8.300 nan 0.000 0.477 27 A N -0.236 122.870 122.820 0.476 0.000 1.883 27 A HA -0.245 4.073 4.320 -0.002 0.000 0.217 27 A C 2.312 180.072 177.584 0.294 0.000 1.186 27 A CA 2.051 54.281 52.037 0.322 0.000 0.624 27 A CB -0.800 18.334 19.000 0.224 0.000 0.822 27 A HN 0.332 nan 8.150 nan 0.000 0.444 28 R N -1.665 119.023 120.500 0.312 0.000 2.075 28 R HA -0.133 4.205 4.340 -0.002 0.000 0.232 28 R C 2.210 178.718 176.300 0.347 0.000 1.126 28 R CA 1.348 57.644 56.100 0.327 0.000 0.963 28 R CB -0.341 30.172 30.300 0.355 0.000 0.858 28 R HN 0.867 nan 8.270 nan 0.000 0.435 29 W N 0.454 121.812 121.300 0.097 0.000 2.353 29 W HA -0.213 4.446 4.660 -0.002 0.000 0.319 29 W C 1.038 177.342 176.519 -0.358 0.000 1.207 29 W CA 1.219 58.341 57.345 -0.371 0.000 1.291 29 W CB -0.447 28.695 29.460 -0.529 0.000 1.159 29 W HN 0.018 nan 8.180 nan 0.000 0.478 30 F N 1.261 121.148 119.950 -0.106 0.000 2.546 30 F HA -0.101 4.425 4.527 -0.002 0.000 0.298 30 F C 2.420 178.119 175.800 -0.169 0.000 1.120 30 F CA 1.325 59.207 58.000 -0.197 0.000 1.456 30 F CB -0.410 38.606 39.000 0.026 0.000 1.088 30 F HN -0.227 nan 8.300 nan 0.000 0.572 31 S N -0.818 114.897 115.700 0.025 0.000 2.524 31 S HA 0.368 4.836 4.470 -0.002 0.000 0.215 31 S C 1.038 175.607 174.600 -0.051 0.000 0.986 31 S CA -0.070 58.139 58.200 0.016 0.000 0.911 31 S CB -0.085 63.161 63.200 0.077 0.000 0.805 31 S HN 0.167 nan 8.310 nan 0.000 0.501 32 A N 2.926 125.658 122.820 -0.146 0.000 2.425 32 A HA 0.478 4.796 4.320 -0.002 0.000 0.242 32 A C -2.498 174.971 177.584 -0.191 0.000 1.077 32 A CA -1.108 50.846 52.037 -0.140 0.000 0.781 32 A CB -0.491 18.379 19.000 -0.216 0.000 1.020 32 A HN 0.103 nan 8.150 nan 0.000 0.494 33 P HA 0.023 nan 4.420 nan 0.000 0.265 33 P C 0.910 178.111 177.300 -0.165 0.000 1.193 33 P CA -0.310 62.729 63.100 -0.102 0.000 0.765 33 P CB 0.398 32.068 31.700 -0.049 0.000 0.823 34 L N 4.193 125.324 121.223 -0.153 0.000 2.081 34 L HA -0.215 4.124 4.340 -0.002 0.000 0.212 34 L C 2.013 178.804 176.870 -0.132 0.000 1.080 34 L CA 1.960 56.695 54.840 -0.174 0.000 0.754 34 L CB -1.020 40.967 42.059 -0.120 0.000 0.893 34 L HN 0.484 nan 8.230 nan 0.000 0.433 35 E N -1.021 119.132 120.200 -0.077 0.000 2.110 35 E HA -0.217 4.132 4.350 -0.002 0.000 0.193 35 E C 2.091 178.675 176.600 -0.027 0.000 0.988 35 E CA 1.006 57.383 56.400 -0.038 0.000 0.804 35 E CB -0.114 29.574 29.700 -0.020 0.000 0.745 35 E HN 0.615 nan 8.360 nan 0.000 0.458 36 A N 1.263 124.057 122.820 -0.042 0.000 1.902 36 A HA -0.156 4.162 4.320 -0.002 0.000 0.217 36 A C 2.138 179.711 177.584 -0.017 0.000 1.181 36 A CA 1.232 53.270 52.037 0.002 0.000 0.623 36 A CB -0.377 18.636 19.000 0.023 0.000 0.818 36 A HN 0.158 nan 8.150 nan 0.000 0.443 37 R N -0.509 119.867 120.500 -0.206 0.000 2.092 37 R HA -0.083 4.256 4.340 -0.002 0.000 0.231 37 R C 1.967 178.285 176.300 0.030 0.000 1.119 37 R CA 1.245 57.136 56.100 -0.348 0.000 0.970 37 R CB -0.257 29.521 30.300 -0.869 0.000 0.864 37 R HN 0.526 nan 8.270 nan 0.000 0.440 38 E N 0.837 121.049 120.200 0.020 0.000 2.072 38 E HA -0.161 4.188 4.350 -0.002 0.000 0.191 38 E C 1.549 178.252 176.600 0.171 0.000 0.985 38 E CA 1.091 57.574 56.400 0.137 0.000 0.801 38 E CB -0.158 29.585 29.700 0.072 0.000 0.750 38 E HN 0.291 nan 8.360 nan 0.000 0.452 39 D N 0.876 121.342 120.400 0.110 0.000 2.104 39 D HA -0.127 4.512 4.640 -0.002 0.000 0.194 39 D C 1.870 178.251 176.300 0.136 0.000 0.994 39 D CA 1.601 55.658 54.000 0.095 0.000 0.830 39 D CB -0.311 40.535 40.800 0.077 0.000 0.959 39 D HN 0.162 nan 8.370 nan 0.000 0.452 40 A N 0.595 123.551 122.820 0.227 0.000 1.933 40 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 40 A C 2.175 179.919 177.584 0.267 0.000 1.175 40 A CA 1.189 53.410 52.037 0.308 0.000 0.628 40 A CB -1.203 18.121 19.000 0.539 0.000 0.814 40 A HN 0.505 nan 8.150 nan 0.000 0.444 41 W N 0.829 122.170 121.300 0.068 0.000 2.355 41 W HA -0.166 4.493 4.660 -0.002 0.000 0.309 41 W C 1.767 178.241 176.519 -0.076 0.000 1.206 41 W CA 1.554 58.874 57.345 -0.042 0.000 1.284 41 W CB 0.016 29.477 29.460 0.000 0.000 1.145 41 W HN 0.360 nan 8.180 nan 0.000 0.502 42 E N 0.529 120.648 120.200 -0.135 0.000 2.077 42 E HA -0.278 4.070 4.350 -0.002 0.000 0.193 42 E C 1.828 178.266 176.600 -0.270 0.000 0.989 42 E CA 1.757 57.990 56.400 -0.277 0.000 0.800 42 E CB -0.792 28.834 29.700 -0.123 0.000 0.746 42 E HN 0.557 nan 8.360 nan 0.000 0.452 43 E N 0.394 120.503 120.200 -0.152 0.000 2.106 43 E HA -0.173 4.176 4.350 -0.002 0.000 0.192 43 E C 2.168 178.633 176.600 -0.225 0.000 0.984 43 E CA 0.556 56.869 56.400 -0.145 0.000 0.806 43 E CB -0.025 29.645 29.700 -0.050 0.000 0.750 43 E HN 0.074 nan 8.360 nan 0.000 0.458 44 L N 1.546 122.627 121.223 -0.236 0.000 2.017 44 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 44 L C 2.058 178.637 176.870 -0.485 0.000 1.073 44 L CA 1.881 56.533 54.840 -0.313 0.000 0.745 44 L CB -0.304 41.587 42.059 -0.280 0.000 0.894 44 L HN -0.029 nan 8.230 nan 0.000 0.432 45 K N -0.691 119.311 120.400 -0.663 0.000 2.057 45 K HA -0.109 4.210 4.320 -0.002 0.000 0.207 45 K C 2.002 178.312 176.600 -0.484 0.000 1.049 45 K CA 1.207 57.087 56.287 -0.677 0.000 0.931 45 K CB -0.721 31.268 32.500 -0.852 0.000 0.714 45 K HN 0.564 nan 8.250 nan 0.000 0.440 46 G N 1.725 110.278 108.800 -0.412 0.000 2.440 46 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.218 46 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.218 46 G C 1.450 176.121 174.900 -0.383 0.000 1.154 46 G CA 0.605 45.508 45.100 -0.328 0.000 0.767 46 G HN 0.174 nan 8.290 nan 0.000 0.552 47 L N 0.882 121.824 121.223 -0.467 0.000 2.017 47 L HA -0.008 4.331 4.340 -0.002 0.000 0.208 47 L C 2.878 179.116 176.870 -1.053 0.000 1.073 47 L CA 1.531 55.980 54.840 -0.653 0.000 0.745 47 L CB -0.525 41.143 42.059 -0.651 0.000 0.894 47 L HN 0.079 nan 8.230 nan 0.000 0.432 48 V N -0.105 119.227 119.914 -0.971 0.000 2.427 48 V HA -0.229 3.889 4.120 -0.002 0.000 0.248 48 V C 2.709 178.445 176.094 -0.596 0.000 1.051 48 V CA 1.830 63.578 62.300 -0.920 0.000 1.048 48 V CB -0.815 30.690 31.823 -0.530 0.000 0.666 48 V HN 0.442 nan 8.190 nan 0.000 0.456 49 R N -0.274 119.968 120.500 -0.431 0.000 2.120 49 R HA -0.155 4.184 4.340 -0.002 0.000 0.234 49 R C 2.400 178.559 176.300 -0.235 0.000 1.123 49 R CA 1.218 57.154 56.100 -0.272 0.000 0.975 49 R CB -0.263 29.904 30.300 -0.222 0.000 0.866 49 R HN 0.514 nan 8.270 nan 0.000 0.446 50 E N 0.086 120.114 120.200 -0.287 0.000 2.072 50 E HA -0.180 4.169 4.350 -0.002 0.000 0.191 50 E C 1.598 178.170 176.600 -0.047 0.000 0.985 50 E CA 0.995 57.297 56.400 -0.162 0.000 0.801 50 E CB 0.042 29.642 29.700 -0.167 0.000 0.750 50 E HN 0.315 nan 8.360 nan 0.000 0.452 51 W N 1.255 122.350 121.300 -0.341 0.000 2.358 51 W HA -0.047 4.611 4.660 -0.002 0.000 0.303 51 W C 2.485 178.749 176.519 -0.424 0.000 1.208 51 W CA 0.462 57.543 57.345 -0.440 0.000 1.274 51 W CB -1.152 27.876 29.460 -0.720 0.000 1.138 51 W HN 0.169 nan 8.180 nan 0.000 0.515 52 R N 0.849 121.197 120.500 -0.254 0.000 2.096 52 R HA -0.184 4.155 4.340 -0.002 0.000 0.235 52 R C 2.153 178.477 176.300 0.040 0.000 1.127 52 R CA 1.914 58.010 56.100 -0.007 0.000 0.968 52 R CB -0.468 29.833 30.300 0.001 0.000 0.861 52 R HN 0.217 nan 8.270 nan 0.000 0.440 53 E N 0.464 120.655 120.200 -0.014 0.000 2.051 53 E HA -0.210 4.139 4.350 -0.002 0.000 0.192 53 E C 2.022 178.630 176.600 0.013 0.000 0.991 53 E CA 1.237 57.635 56.400 -0.003 0.000 0.799 53 E CB -0.087 29.596 29.700 -0.029 0.000 0.748 53 E HN 0.384 nan 8.360 nan 0.000 0.449 54 L N 0.731 121.960 121.223 0.009 0.000 2.046 54 L HA -0.190 4.148 4.340 -0.002 0.000 0.208 54 L C 2.777 179.653 176.870 0.009 0.000 1.077 54 L CA 1.658 56.496 54.840 -0.004 0.000 0.747 54 L CB -0.507 41.531 42.059 -0.035 0.000 0.896 54 L HN 0.319 nan 8.230 nan 0.000 0.432 55 E N 0.582 120.810 120.200 0.047 0.000 2.077 55 E HA -0.256 4.093 4.350 -0.002 0.000 0.193 55 E C 1.937 178.598 176.600 0.103 0.000 0.989 55 E CA 1.454 57.907 56.400 0.090 0.000 0.800 55 E CB 0.075 29.891 29.700 0.193 0.000 0.746 55 E HN 0.507 nan 8.360 nan 0.000 0.452 56 E N -0.169 120.083 120.200 0.085 0.000 2.204 56 E HA -0.123 4.225 4.350 -0.002 0.000 0.194 56 E C 1.592 178.230 176.600 0.064 0.000 0.989 56 E CA 0.780 57.222 56.400 0.071 0.000 0.824 56 E CB -0.009 29.722 29.700 0.053 0.000 0.756 56 E HN 0.301 nan 8.360 nan 0.000 0.477 57 A N 0.428 123.283 122.820 0.057 0.000 2.278 57 A HA 0.298 4.617 4.320 -0.002 0.000 0.212 57 A C 1.574 179.208 177.584 0.084 0.000 1.213 57 A CA 0.572 52.642 52.037 0.054 0.000 0.840 57 A CB -0.426 18.594 19.000 0.034 0.000 0.866 57 A HN 0.286 nan 8.150 nan 0.000 0.489 58 G N -0.864 108.008 108.800 0.121 0.000 2.198 58 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.260 58 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.260 58 G C 0.381 175.443 174.900 0.270 0.000 1.025 58 G CA 0.513 45.741 45.100 0.214 0.000 0.769 58 G HN 0.452 nan 8.290 nan 0.000 0.507 59 Q N -0.341 119.522 119.800 0.106 0.000 2.201 59 Q HA 0.479 4.817 4.340 -0.002 0.000 0.217 59 Q C 1.173 176.960 176.000 -0.355 0.000 0.860 59 Q CA 0.860 56.656 55.803 -0.012 0.000 0.984 59 Q CB 0.649 29.368 28.738 -0.031 0.000 1.095 59 Q HN 1.644 nan 8.270 nan 0.000 0.477 60 G N -0.426 107.982 108.800 -0.653 0.000 2.340 60 G HA2 0.155 4.113 3.960 -0.002 0.000 0.282 60 G HA3 0.155 4.113 3.960 -0.002 0.000 0.282 60 G C -1.410 173.064 174.900 -0.710 0.000 1.312 60 G CA -0.193 44.105 45.100 -1.337 0.000 0.942 60 G HN 0.041 nan 8.290 nan 0.000 0.495 61 S N -1.734 113.687 115.700 -0.465 0.000 2.625 61 S HA 0.921 5.389 4.470 -0.002 0.000 0.271 61 S C -1.448 173.169 174.600 0.028 0.000 1.161 61 S CA 0.173 58.337 58.200 -0.060 0.000 0.820 61 S CB 1.539 64.776 63.200 0.061 0.000 1.137 61 S HN 2.106 nan 8.310 nan 0.000 0.470 62 Y N -1.214 119.052 120.300 -0.057 0.000 2.689 62 Y HA 0.806 5.354 4.550 -0.002 0.000 0.333 62 Y C -0.592 175.351 175.900 0.071 0.000 1.208 62 Y CA -0.528 57.541 58.100 -0.051 0.000 1.055 62 Y CB 0.799 39.240 38.460 -0.031 0.000 1.304 62 Y HN 0.985 nan 8.280 nan 0.000 0.455 63 G N 1.299 110.063 108.800 -0.060 0.000 2.733 63 G HA2 0.563 4.522 3.960 -0.002 0.000 0.297 63 G HA3 0.563 4.522 3.960 -0.002 0.000 0.297 63 G C -2.360 172.423 174.900 -0.194 0.000 1.452 63 G CA -0.917 44.069 45.100 -0.190 0.000 0.940 63 G HN 0.776 nan 8.290 nan 0.000 0.547 64 I N 1.084 121.293 120.570 -0.601 0.000 2.465 64 I HA 0.510 4.679 4.170 -0.002 0.000 0.291 64 I C -1.067 174.517 176.117 -0.889 0.000 1.014 64 I CA -0.878 60.103 61.300 -0.530 0.000 1.093 64 I CB 2.074 39.886 38.000 -0.313 0.000 1.267 64 I HN 0.481 nan 8.210 nan 0.000 0.431 65 Y N 3.172 123.268 120.300 -0.340 0.000 2.545 65 Y HA 0.379 4.927 4.550 -0.002 0.000 0.348 65 Y C -0.157 175.580 175.900 -0.272 0.000 1.002 65 Y CA -0.895 57.056 58.100 -0.248 0.000 1.039 65 Y CB 1.665 40.085 38.460 -0.067 0.000 1.271 65 Y HN 0.439 nan 8.280 nan 0.000 0.467 66 Q N 2.234 121.972 119.800 -0.104 0.000 2.322 66 Q HA 0.505 4.844 4.340 -0.002 0.000 0.256 66 Q C -1.565 174.450 176.000 0.026 0.000 0.960 66 Q CA -0.504 55.154 55.803 -0.242 0.000 0.934 66 Q CB 0.874 29.390 28.738 -0.371 0.000 1.200 66 Q HN 0.612 nan 8.270 nan 0.000 0.435 67 V N 4.706 124.678 119.914 0.095 0.000 2.465 67 V HA 0.213 4.332 4.120 -0.002 0.000 0.279 67 V C 0.131 176.348 176.094 0.205 0.000 1.045 67 V CA -0.675 61.756 62.300 0.217 0.000 0.938 67 V CB 1.392 33.416 31.823 0.335 0.000 0.986 67 V HN 0.645 nan 8.190 nan 0.000 0.467 68 V N 5.945 125.976 119.914 0.195 0.000 2.686 68 V HA 0.757 4.875 4.120 -0.002 0.000 0.295 68 V C 0.748 176.924 176.094 0.136 0.000 1.055 68 V CA 1.265 63.662 62.300 0.161 0.000 1.050 68 V CB 0.623 32.529 31.823 0.138 0.000 0.984 68 V HN 1.525 nan 8.190 nan 0.000 0.482 69 G N 4.929 113.811 108.800 0.136 0.000 2.685 69 G HA2 -0.205 3.753 3.960 -0.002 0.000 0.387 69 G HA3 -0.205 3.753 3.960 -0.002 0.000 0.387 69 G C 0.348 175.350 174.900 0.169 0.000 1.324 69 G CA 0.261 45.444 45.100 0.139 0.000 0.878 69 G HN 1.771 nan 8.290 nan 0.000 0.527 70 H N 0.341 119.444 119.070 0.055 0.000 2.548 70 H HA 0.166 4.720 4.556 -0.002 0.000 0.268 70 H C 1.942 177.327 175.328 0.096 0.000 0.975 70 H CA 1.358 57.453 56.048 0.078 0.000 1.195 70 H CB -0.054 29.735 29.762 0.046 0.000 1.397 70 H HN 0.603 nan 8.280 nan 0.000 0.572 71 K N 0.743 120.851 120.400 -0.486 0.000 2.211 71 K HA 0.225 4.544 4.320 -0.002 0.000 0.203 71 K C 0.563 177.219 176.600 0.094 0.000 1.050 71 K CA 0.894 56.977 56.287 -0.340 0.000 0.945 71 K CB 0.310 32.488 32.500 -0.536 0.000 0.732 71 K HN 0.393 nan 8.250 nan 0.000 0.451 72 A N 0.206 123.144 122.820 0.197 0.000 2.567 72 A HA 0.266 4.585 4.320 -0.002 0.000 0.291 72 A C -1.194 176.584 177.584 0.324 0.000 1.048 72 A CA -0.799 51.437 52.037 0.331 0.000 0.661 72 A CB 0.850 20.149 19.000 0.499 0.000 1.288 72 A HN -0.038 nan 8.150 nan 0.000 0.424 73 D N -0.474 120.126 120.400 0.334 0.000 2.482 73 D HA 0.295 4.934 4.640 -0.002 0.000 0.251 73 D C -0.171 176.237 176.300 0.180 0.000 1.073 73 D CA 0.918 55.113 54.000 0.326 0.000 0.892 73 D CB 0.637 41.714 40.800 0.463 0.000 1.202 73 D HN 0.378 nan 8.370 nan 0.000 0.496 74 L N 1.426 122.750 121.223 0.170 0.000 2.436 74 L HA 0.373 4.711 4.340 -0.002 0.000 0.268 74 L C -1.408 175.402 176.870 -0.099 0.000 0.974 74 L CA -0.955 53.849 54.840 -0.059 0.000 0.826 74 L CB 2.998 44.974 42.059 -0.138 0.000 1.291 74 L HN -0.154 nan 8.230 nan 0.000 0.406 75 L N 3.184 124.277 121.223 -0.218 0.000 2.287 75 L HA 0.571 4.909 4.340 -0.002 0.000 0.287 75 L C -1.371 175.288 176.870 -0.352 0.000 1.022 75 L CA 0.237 54.886 54.840 -0.319 0.000 0.814 75 L CB 0.857 42.731 42.059 -0.307 0.000 1.217 75 L HN 0.243 nan 8.230 nan 0.000 0.420 76 F N 6.490 126.382 119.950 -0.097 0.000 2.308 76 F HA 0.448 4.974 4.527 -0.002 0.000 0.370 76 F C -0.265 175.422 175.800 -0.187 0.000 1.100 76 F CA -0.561 57.435 58.000 -0.007 0.000 1.108 76 F CB 1.281 40.340 39.000 0.098 0.000 1.293 76 F HN 0.355 nan 8.300 nan 0.000 0.478 77 L N 4.664 125.871 121.223 -0.028 0.000 2.282 77 L HA 0.540 4.879 4.340 -0.002 0.000 0.288 77 L C -1.072 175.685 176.870 -0.188 0.000 1.033 77 L CA -0.313 54.408 54.840 -0.198 0.000 0.807 77 L CB 0.855 42.850 42.059 -0.107 0.000 1.209 77 L HN 0.511 nan 8.230 nan 0.000 0.423 78 N N 3.941 122.468 118.700 -0.288 0.000 2.235 78 N HA 0.759 5.498 4.740 -0.002 0.000 0.293 78 N C -1.775 173.598 175.510 -0.229 0.000 1.083 78 N CA -0.473 52.382 53.050 -0.326 0.000 0.801 78 N CB 1.884 40.033 38.487 -0.562 0.000 1.559 78 N HN 0.411 nan 8.380 nan 0.000 0.472 79 L N 1.811 122.892 121.223 -0.237 0.000 2.386 79 L HA 0.658 4.996 4.340 -0.002 0.000 0.271 79 L C -0.339 176.234 176.870 -0.496 0.000 0.993 79 L CA -0.548 54.165 54.840 -0.211 0.000 0.819 79 L CB 1.471 43.503 42.059 -0.046 0.000 1.294 79 L HN 0.415 nan 8.230 nan 0.000 0.414 80 R N 2.126 122.378 120.500 -0.413 0.000 2.781 80 R HA 0.433 4.772 4.340 -0.002 0.000 0.269 80 R C -2.290 173.829 176.300 -0.302 0.000 1.025 80 R CA -1.875 53.922 56.100 -0.504 0.000 0.914 80 R CB 0.810 30.935 30.300 -0.292 0.000 1.236 80 R HN 0.124 nan 8.270 nan 0.000 0.465 81 P HA 0.041 nan 4.420 nan 0.000 0.234 81 P C -0.028 177.240 177.300 -0.055 0.000 1.167 81 P CA 0.834 64.005 63.100 0.119 0.000 0.763 81 P CB 0.397 32.161 31.700 0.108 0.000 0.835 82 G N -2.092 106.525 108.800 -0.305 0.000 2.548 82 G HA2 0.256 4.215 3.960 -0.002 0.000 0.301 82 G HA3 0.256 4.215 3.960 -0.002 0.000 0.301 82 G C -0.438 174.138 174.900 -0.540 0.000 1.349 82 G CA -0.508 44.147 45.100 -0.742 0.000 0.792 82 G HN 0.006 nan 8.290 nan 0.000 0.481 83 L N -0.132 120.841 121.223 -0.417 0.000 2.072 83 L HA 0.156 4.495 4.340 -0.002 0.000 0.205 83 L C 2.111 178.875 176.870 -0.176 0.000 1.079 83 L CA 2.486 57.230 54.840 -0.160 0.000 0.752 83 L CB -0.598 41.402 42.059 -0.098 0.000 0.906 83 L HN 0.513 nan 8.230 nan 0.000 0.436 84 D N 0.074 120.381 120.400 -0.155 0.000 2.116 84 D HA -0.171 4.468 4.640 -0.002 0.000 0.193 84 D C -0.438 175.789 176.300 -0.121 0.000 0.998 84 D CA 2.081 56.008 54.000 -0.123 0.000 0.836 84 D CB -1.708 39.034 40.800 -0.096 0.000 0.951 84 D HN 0.313 nan 8.370 nan 0.000 0.449 85 P HA -0.045 nan 4.420 nan 0.000 0.218 85 P C 1.604 178.817 177.300 -0.146 0.000 1.149 85 P CA 0.725 63.748 63.100 -0.129 0.000 0.817 85 P CB 0.058 31.669 31.700 -0.148 0.000 0.785 86 L N -1.601 119.528 121.223 -0.156 0.000 2.072 86 L HA -0.113 4.226 4.340 -0.002 0.000 0.205 86 L C 2.372 179.149 176.870 -0.154 0.000 1.079 86 L CA 1.137 55.879 54.840 -0.163 0.000 0.752 86 L CB -0.868 41.117 42.059 -0.123 0.000 0.906 86 L HN -0.036 nan 8.230 nan 0.000 0.436 87 L N -0.224 120.906 121.223 -0.154 0.000 2.079 87 L HA -0.248 4.091 4.340 -0.002 0.000 0.210 87 L C 2.619 179.432 176.870 -0.095 0.000 1.081 87 L CA 1.350 56.110 54.840 -0.134 0.000 0.752 87 L CB -0.439 41.540 42.059 -0.133 0.000 0.896 87 L HN 0.371 nan 8.230 nan 0.000 0.433 88 E N 0.383 120.532 120.200 -0.085 0.000 2.031 88 E HA -0.255 4.094 4.350 -0.002 0.000 0.193 88 E C 2.237 178.824 176.600 -0.021 0.000 0.994 88 E CA 1.280 57.649 56.400 -0.052 0.000 0.800 88 E CB -0.043 29.628 29.700 -0.049 0.000 0.752 88 E HN 0.432 nan 8.360 nan 0.000 0.447 89 A N 1.188 123.988 122.820 -0.034 0.000 1.908 89 A HA -0.268 4.051 4.320 -0.002 0.000 0.218 89 A C 2.091 179.701 177.584 0.043 0.000 1.181 89 A CA 1.881 53.939 52.037 0.036 0.000 0.627 89 A CB -0.664 18.206 19.000 -0.216 0.000 0.818 89 A HN 0.517 nan 8.150 nan 0.000 0.445 90 E N -0.230 119.939 120.200 -0.051 0.000 2.047 90 E HA -0.086 4.263 4.350 -0.002 0.000 0.191 90 E C 2.161 178.738 176.600 -0.038 0.000 0.987 90 E CA 0.980 57.346 56.400 -0.056 0.000 0.799 90 E CB -0.267 29.381 29.700 -0.087 0.000 0.752 90 E HN 0.514 nan 8.360 nan 0.000 0.449 91 A N 1.517 124.314 122.820 -0.038 0.000 1.902 91 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 91 A C 2.195 179.765 177.584 -0.023 0.000 1.181 91 A CA 1.328 53.344 52.037 -0.035 0.000 0.623 91 A CB -0.455 18.521 19.000 -0.039 0.000 0.818 91 A HN 0.178 nan 8.150 nan 0.000 0.443 92 R N -1.177 119.321 120.500 -0.003 0.000 2.096 92 R HA -0.097 4.241 4.340 -0.002 0.000 0.235 92 R C 2.092 178.383 176.300 -0.014 0.000 1.127 92 R CA 1.390 57.489 56.100 -0.002 0.000 0.968 92 R CB -0.611 29.701 30.300 0.020 0.000 0.861 92 R HN 0.511 nan 8.270 nan 0.000 0.440 93 L N 0.748 121.973 121.223 0.003 0.000 2.027 93 L HA -0.056 4.283 4.340 -0.002 0.000 0.206 93 L C 2.027 178.849 176.870 -0.082 0.000 1.074 93 L CA 1.779 56.585 54.840 -0.058 0.000 0.745 93 L CB -0.472 41.532 42.059 -0.092 0.000 0.898 93 L HN -0.060 nan 8.230 nan 0.000 0.433 94 S N 0.010 115.669 115.700 -0.068 0.000 2.399 94 S HA -0.177 4.291 4.470 -0.002 0.000 0.231 94 S C 1.772 176.344 174.600 -0.047 0.000 1.022 94 S CA 1.465 59.628 58.200 -0.062 0.000 0.983 94 S CB -0.397 62.773 63.200 -0.050 0.000 0.803 94 S HN 0.653 nan 8.310 nan 0.000 0.480 95 R N 1.742 122.221 120.500 -0.036 0.000 2.317 95 R HA 0.191 4.530 4.340 -0.002 0.000 0.208 95 R C 0.695 176.986 176.300 -0.015 0.000 0.914 95 R CA 0.217 56.301 56.100 -0.027 0.000 1.060 95 R CB -0.253 30.032 30.300 -0.025 0.000 1.015 95 R HN 0.304 nan 8.270 nan 0.000 0.498 96 S N -0.095 115.599 115.700 -0.010 0.000 2.584 96 S HA 0.321 4.790 4.470 -0.002 0.000 0.270 96 S C 1.362 176.004 174.600 0.070 0.000 1.346 96 S CA -0.296 57.919 58.200 0.025 0.000 1.018 96 S CB 1.630 64.851 63.200 0.035 0.000 0.899 96 S HN 0.302 nan 8.310 nan 0.000 0.542 97 A N 1.783 124.677 122.820 0.124 0.000 1.969 97 A HA 0.032 4.351 4.320 -0.002 0.000 0.218 97 A C 1.746 179.533 177.584 0.338 0.000 1.169 97 A CA 1.288 53.438 52.037 0.190 0.000 0.635 97 A CB -1.047 18.083 19.000 0.217 0.000 0.810 97 A HN 0.963 nan 8.150 nan 0.000 0.445 98 F N 1.290 121.353 119.950 0.188 0.000 2.134 98 F HA -0.077 4.448 4.527 -0.002 0.000 0.299 98 F C 2.404 178.317 175.800 0.187 0.000 1.097 98 F CA 0.884 59.013 58.000 0.214 0.000 1.264 98 F CB -0.591 38.434 39.000 0.043 0.000 1.001 98 F HN 0.234 nan 8.300 nan 0.000 0.479 99 A N 0.604 123.392 122.820 -0.052 0.000 2.125 99 A HA -0.178 4.140 4.320 -0.002 0.000 0.219 99 A C 2.267 179.750 177.584 -0.167 0.000 1.156 99 A CA 1.294 53.221 52.037 -0.183 0.000 0.671 99 A CB -0.766 18.172 19.000 -0.103 0.000 0.794 99 A HN 0.492 nan 8.150 nan 0.000 0.459 100 R N -1.788 118.624 120.500 -0.146 0.000 2.193 100 R HA -0.130 4.209 4.340 -0.002 0.000 0.229 100 R C 0.561 176.607 176.300 -0.424 0.000 1.110 100 R CA 1.396 57.319 56.100 -0.294 0.000 0.988 100 R CB -0.315 29.741 30.300 -0.407 0.000 0.871 100 R HN 0.735 nan 8.270 nan 0.000 0.458 101 Y N 0.004 120.220 120.300 -0.140 0.000 2.524 101 Y HA 0.283 4.831 4.550 -0.002 0.000 0.266 101 Y C 0.464 176.222 175.900 -0.236 0.000 1.180 101 Y CA -0.188 57.833 58.100 -0.132 0.000 1.244 101 Y CB 0.387 38.809 38.460 -0.063 0.000 1.125 101 Y HN -0.129 nan 8.280 nan 0.000 0.524 102 L N -0.738 120.391 121.223 -0.156 0.000 2.323 102 L HA 0.871 5.210 4.340 -0.002 0.000 0.265 102 L C 0.273 177.131 176.870 -0.020 0.000 1.012 102 L CA -1.172 53.601 54.840 -0.111 0.000 0.820 102 L CB 2.137 44.087 42.059 -0.183 0.000 1.334 102 L HN 0.032 nan 8.230 nan 0.000 0.427 103 G N 0.426 109.256 108.800 0.050 0.000 2.643 103 G HA2 0.533 4.492 3.960 -0.002 0.000 0.305 103 G HA3 0.533 4.492 3.960 -0.002 0.000 0.305 103 G C -1.069 173.902 174.900 0.118 0.000 1.387 103 G CA -0.692 44.453 45.100 0.076 0.000 0.982 103 G HN 0.441 nan 8.290 nan 0.000 0.501 104 R N 1.442 122.008 120.500 0.109 0.000 2.370 104 R HA 0.216 4.555 4.340 -0.002 0.000 0.309 104 R C 1.099 177.512 176.300 0.188 0.000 1.059 104 R CA 0.330 56.519 56.100 0.149 0.000 0.981 104 R CB 1.126 31.492 30.300 0.109 0.000 0.972 104 R HN 0.641 nan 8.270 nan 0.000 0.437 105 S N 2.455 118.309 115.700 0.256 0.000 2.527 105 S HA 0.056 4.525 4.470 -0.002 0.000 0.227 105 S C 0.062 174.891 174.600 0.383 0.000 1.059 105 S CA -0.004 58.365 58.200 0.281 0.000 0.919 105 S CB 0.257 63.623 63.200 0.277 0.000 0.805 105 S HN 0.632 nan 8.310 nan 0.000 0.500 106 Y N 1.240 121.680 120.300 0.233 0.000 2.677 106 Y HA 0.567 5.116 4.550 -0.002 0.000 0.334 106 Y C -1.374 174.725 175.900 0.332 0.000 1.196 106 Y CA -0.381 57.854 58.100 0.225 0.000 1.059 106 Y CB 1.509 40.013 38.460 0.074 0.000 1.315 106 Y HN 0.379 nan 8.280 nan 0.000 0.455 107 S N 2.183 117.710 115.700 -0.289 0.000 2.587 107 S HA 0.803 5.271 4.470 -0.002 0.000 0.269 107 S C -2.156 172.379 174.600 -0.108 0.000 1.154 107 S CA -0.720 57.451 58.200 -0.049 0.000 0.824 107 S CB 2.248 65.448 63.200 -0.001 0.000 1.118 107 S HN 0.809 nan 8.310 nan 0.000 0.462 108 F N 1.316 121.209 119.950 -0.094 0.000 2.623 108 F HA 0.529 5.055 4.527 -0.002 0.000 0.323 108 F C -1.757 174.121 175.800 0.129 0.000 1.158 108 F CA -0.595 57.405 58.000 -0.000 0.000 1.030 108 F CB 1.606 40.619 39.000 0.022 0.000 1.280 108 F HN 0.859 nan 8.300 nan 0.000 0.474 109 Y N 5.749 125.811 120.300 -0.396 0.000 2.331 109 Y HA 0.676 5.225 4.550 -0.002 0.000 0.338 109 Y C -0.602 175.088 175.900 -0.350 0.000 0.976 109 Y CA -0.170 57.782 58.100 -0.247 0.000 1.137 109 Y CB 1.059 39.404 38.460 -0.192 0.000 1.172 109 Y HN 0.684 nan 8.280 nan 0.000 0.478 110 S N 3.909 119.288 115.700 -0.535 0.000 2.688 110 S HA 0.808 5.277 4.470 -0.002 0.000 0.275 110 S C -1.915 172.449 174.600 -0.393 0.000 1.175 110 S CA -0.907 57.001 58.200 -0.487 0.000 0.818 110 S CB 1.778 64.992 63.200 0.023 0.000 1.157 110 S HN 0.474 nan 8.310 nan 0.000 0.482 111 V N 1.304 121.054 119.914 -0.273 0.000 2.623 111 V HA 0.434 4.552 4.120 -0.002 0.000 0.304 111 V C -0.287 175.796 176.094 -0.018 0.000 1.054 111 V CA -0.892 61.276 62.300 -0.220 0.000 0.882 111 V CB 1.782 33.341 31.823 -0.441 0.000 1.002 111 V HN 0.878 nan 8.190 nan 0.000 0.424 112 V N 4.111 124.073 119.914 0.080 0.000 2.625 112 V HA 0.003 4.122 4.120 -0.002 0.000 0.305 112 V C 0.466 176.617 176.094 0.095 0.000 1.055 112 V CA 0.813 63.188 62.300 0.125 0.000 1.209 112 V CB 0.282 32.194 31.823 0.148 0.000 0.877 112 V HN 0.971 nan 8.190 nan 0.000 0.489 113 E N 5.533 125.810 120.200 0.129 0.000 2.234 113 E HA 0.531 4.879 4.350 -0.002 0.000 0.266 113 E C -1.482 175.201 176.600 0.138 0.000 0.877 113 E CA -0.806 55.677 56.400 0.138 0.000 0.758 113 E CB 1.586 31.407 29.700 0.202 0.000 1.170 113 E HN 0.620 nan 8.360 nan 0.000 0.415 114 L N 3.764 125.057 121.223 0.115 0.000 2.298 114 L HA 0.584 4.923 4.340 -0.002 0.000 0.284 114 L C 0.425 177.369 176.870 0.123 0.000 1.013 114 L CA -0.816 54.086 54.840 0.103 0.000 0.824 114 L CB 1.676 43.781 42.059 0.077 0.000 1.221 114 L HN 0.594 nan 8.230 nan 0.000 0.418 115 G N 0.998 109.874 108.800 0.128 0.000 2.441 115 G HA2 0.561 4.520 3.960 -0.002 0.000 0.334 115 G HA3 0.561 4.520 3.960 -0.002 0.000 0.334 115 G C -1.099 173.878 174.900 0.128 0.000 1.161 115 G CA -0.378 44.810 45.100 0.148 0.000 0.935 115 G HN 0.419 nan 8.290 nan 0.000 0.488 116 S N -0.452 115.340 115.700 0.153 0.000 2.649 116 S HA 0.250 4.719 4.470 -0.002 0.000 0.274 116 S C 0.504 175.207 174.600 0.173 0.000 1.176 116 S CA -0.617 57.669 58.200 0.144 0.000 0.988 116 S CB 1.636 64.915 63.200 0.130 0.000 1.071 116 S HN 0.479 nan 8.310 nan 0.000 0.478 117 Q N 2.785 122.656 119.800 0.119 0.000 2.230 117 Q HA 0.015 4.353 4.340 -0.002 0.000 0.202 117 Q C 0.926 176.982 176.000 0.094 0.000 0.963 117 Q CA 1.500 57.346 55.803 0.071 0.000 0.866 117 Q CB 0.161 28.908 28.738 0.015 0.000 0.931 117 Q HN 0.808 nan 8.270 nan 0.000 0.452 118 E N 0.249 120.533 120.200 0.141 0.000 2.306 118 E HA 0.036 4.385 4.350 -0.002 0.000 0.201 118 E C 0.338 177.053 176.600 0.191 0.000 0.874 118 E CA 0.194 56.679 56.400 0.142 0.000 0.972 118 E CB 0.565 30.298 29.700 0.055 0.000 0.957 118 E HN 0.045 nan 8.360 nan 0.000 0.492 119 K N 1.611 122.060 120.400 0.081 0.000 2.426 119 K HA 0.405 4.723 4.320 -0.002 0.000 0.251 119 K C -3.063 173.350 176.600 -0.311 0.000 0.941 119 K CA -2.456 53.732 56.287 -0.165 0.000 0.808 119 K CB 1.742 34.187 32.500 -0.092 0.000 1.265 119 K HN -0.260 nan 8.250 nan 0.000 0.432 120 P HA 0.109 nan 4.420 nan 0.000 0.269 120 P C -0.175 177.055 177.300 -0.115 0.000 1.215 120 P CA -0.267 62.629 63.100 -0.340 0.000 0.780 120 P CB 0.681 32.193 31.700 -0.314 0.000 0.898 121 L N 1.562 122.767 121.223 -0.030 0.000 2.421 121 L HA 0.259 4.598 4.340 -0.002 0.000 0.263 121 L C 0.997 177.868 176.870 0.002 0.000 1.122 121 L CA -0.474 54.367 54.840 0.002 0.000 0.804 121 L CB 0.294 42.375 42.059 0.035 0.000 1.150 121 L HN 0.339 nan 8.230 nan 0.000 0.457 122 D N 3.149 123.556 120.400 0.012 0.000 2.365 122 D HA 0.120 4.759 4.640 -0.002 0.000 0.237 122 D C -1.489 174.826 176.300 0.025 0.000 1.190 122 D CA -2.101 51.909 54.000 0.016 0.000 0.867 122 D CB 1.204 42.018 40.800 0.023 0.000 1.050 122 D HN 0.194 nan 8.370 nan 0.000 0.491 123 P HA -0.105 nan 4.420 nan 0.000 0.225 123 P C 0.427 177.735 177.300 0.012 0.000 1.148 123 P CA 0.770 63.880 63.100 0.018 0.000 0.779 123 P CB 0.605 32.315 31.700 0.017 0.000 0.780 124 E N -0.412 119.797 120.200 0.016 0.000 2.481 124 E HA 0.072 4.420 4.350 -0.002 0.000 0.198 124 E C 0.662 177.274 176.600 0.021 0.000 1.027 124 E CA -0.002 56.405 56.400 0.012 0.000 0.900 124 E CB 0.021 29.728 29.700 0.011 0.000 0.993 124 E HN 0.108 nan 8.360 nan 0.000 0.482 125 S N 2.936 118.662 115.700 0.043 0.000 2.533 125 S HA 0.070 4.538 4.470 -0.002 0.000 0.282 125 S C -1.421 173.210 174.600 0.052 0.000 1.304 125 S CA -1.165 57.087 58.200 0.085 0.000 1.063 125 S CB 0.898 64.178 63.200 0.134 0.000 0.881 125 S HN -0.089 nan 8.310 nan 0.000 0.493 126 P HA -0.060 nan 4.420 nan 0.000 0.230 126 P C 0.151 177.292 177.300 -0.266 0.000 1.158 126 P CA 1.017 64.018 63.100 -0.165 0.000 0.769 126 P CB -0.122 31.421 31.700 -0.262 0.000 0.807 127 Y N -1.428 118.869 120.300 -0.005 0.000 2.466 127 Y HA 0.071 4.620 4.550 -0.002 0.000 0.272 127 Y C 2.175 178.075 175.900 -0.001 0.000 1.169 127 Y CA 0.169 58.268 58.100 -0.001 0.000 1.285 127 Y CB 0.170 38.631 38.460 0.002 0.000 1.078 127 Y HN -0.229 nan 8.280 nan 0.000 0.523 128 V N -1.308 118.669 119.914 0.104 0.000 3.029 128 V HA -0.047 4.071 4.120 -0.002 0.000 0.230 128 V C 2.043 178.143 176.094 0.010 0.000 1.254 128 V CA 0.363 62.700 62.300 0.062 0.000 1.276 128 V CB 0.020 31.881 31.823 0.064 0.000 1.080 128 V HN 0.014 nan 8.190 nan 0.000 0.495 129 K N 1.010 121.405 120.400 -0.009 0.000 2.077 129 K HA -0.238 4.081 4.320 -0.002 0.000 0.213 129 K C -0.439 176.110 176.600 -0.084 0.000 1.051 129 K CA 2.524 58.785 56.287 -0.044 0.000 0.929 129 K CB -1.039 31.435 32.500 -0.044 0.000 0.715 129 K HN 0.370 nan 8.250 nan 0.000 0.451 130 P HA -0.130 nan 4.420 nan 0.000 0.218 130 P C 0.382 177.614 177.300 -0.113 0.000 1.148 130 P CA 1.331 64.366 63.100 -0.108 0.000 0.822 130 P CB 0.035 31.682 31.700 -0.087 0.000 0.784 131 R N -1.350 119.111 120.500 -0.066 0.000 2.280 131 R HA -0.001 4.337 4.340 -0.002 0.000 0.207 131 R C 1.579 177.840 176.300 -0.064 0.000 1.043 131 R CA 0.443 56.521 56.100 -0.038 0.000 1.006 131 R CB -0.656 29.650 30.300 0.010 0.000 0.885 131 R HN 0.150 nan 8.270 nan 0.000 0.467 132 L N 0.207 121.358 121.223 -0.120 0.000 2.217 132 L HA -0.041 4.297 4.340 -0.002 0.000 0.211 132 L C 1.129 177.795 176.870 -0.340 0.000 1.107 132 L CA 1.614 56.361 54.840 -0.155 0.000 0.783 132 L CB -0.266 41.703 42.059 -0.151 0.000 0.919 132 L HN 0.142 nan 8.230 nan 0.000 0.442 133 T N -2.053 112.180 114.554 -0.536 0.000 3.401 133 T HA 0.391 4.740 4.350 -0.002 0.000 0.341 133 T C -2.535 171.815 174.700 -0.584 0.000 1.674 133 T CA -1.623 59.788 62.100 -1.149 0.000 1.600 133 T CB 0.575 68.364 68.868 -1.798 0.000 0.974 133 T HN -0.049 nan 8.240 nan 0.000 0.672 134 P HA 0.356 nan 4.420 nan 0.000 0.271 134 P C -0.362 177.052 177.300 0.191 0.000 1.216 134 P CA -0.514 62.614 63.100 0.047 0.000 0.771 134 P CB 0.930 32.702 31.700 0.119 0.000 0.864 135 R N 2.516 123.072 120.500 0.093 0.000 2.312 135 R HA 0.340 4.679 4.340 -0.002 0.000 0.311 135 R C -0.644 175.600 176.300 -0.093 0.000 1.004 135 R CA -0.737 55.414 56.100 0.085 0.000 0.902 135 R CB 0.349 30.676 30.300 0.045 0.000 1.073 135 R HN 0.230 nan 8.270 nan 0.000 0.457 136 V N 8.080 127.907 119.914 -0.144 0.000 2.521 136 V HA 0.191 4.310 4.120 -0.002 0.000 0.286 136 V C -1.897 173.951 176.094 -0.410 0.000 1.034 136 V CA -1.351 60.727 62.300 -0.370 0.000 1.045 136 V CB 1.019 32.715 31.823 -0.211 0.000 0.974 136 V HN 0.788 nan 8.190 nan 0.000 0.480 137 P HA 0.102 nan 4.420 nan 0.000 0.267 137 P C -0.184 176.764 177.300 -0.587 0.000 1.205 137 P CA -0.185 62.668 63.100 -0.411 0.000 0.765 137 P CB 0.328 31.840 31.700 -0.313 0.000 0.828 138 K N 2.402 122.429 120.400 -0.623 0.000 3.165 138 K HA 0.260 4.579 4.320 -0.002 0.000 0.259 138 K C 0.196 176.172 176.600 -1.039 0.000 1.282 138 K CA 0.102 55.738 56.287 -1.085 0.000 1.259 138 K CB -0.741 31.452 32.500 -0.513 0.000 1.546 138 K HN 0.610 nan 8.250 nan 0.000 0.384 139 S N -3.038 112.115 115.700 -0.912 0.000 2.660 139 S HA 0.641 5.110 4.470 -0.002 0.000 0.264 139 S C 0.366 174.899 174.600 -0.113 0.000 1.131 139 S CA -0.361 57.631 58.200 -0.347 0.000 0.846 139 S CB 1.073 64.172 63.200 -0.168 0.000 1.151 139 S HN 0.470 nan 8.310 nan 0.000 0.486 140 G N 0.458 109.236 108.800 -0.036 0.000 2.547 140 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.271 140 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.271 140 G C -0.812 173.978 174.900 -0.182 0.000 1.209 140 G CA 0.526 45.635 45.100 0.016 0.000 0.959 140 G HN 1.484 nan 8.290 nan 0.000 0.563 141 Y N -2.210 118.325 120.300 0.392 0.000 2.634 141 Y HA 0.711 5.260 4.550 -0.001 0.000 0.340 141 Y C 0.301 176.579 175.900 0.631 0.000 1.058 141 Y CA -0.542 57.861 58.100 0.504 0.000 1.081 141 Y CB 2.183 40.901 38.460 0.430 0.000 1.295 141 Y HN 0.764 nan 8.280 nan 0.000 0.487 142 V N 0.885 121.116 119.914 0.528 0.000 2.876 142 V HA 0.666 4.785 4.120 -0.002 0.000 0.312 142 V C -1.600 174.308 176.094 -0.309 0.000 1.085 142 V CA -0.862 61.445 62.300 0.012 0.000 0.945 142 V CB 1.844 33.400 31.823 -0.445 0.000 1.017 142 V HN 0.950 nan 8.190 nan 0.000 0.428 143 C N 6.866 125.705 119.300 -0.769 0.000 2.364 143 C HA 0.775 5.234 4.460 -0.002 0.000 0.324 143 C C -1.043 173.779 174.990 -0.279 0.000 1.234 143 C CA -0.838 57.774 59.018 -0.678 0.000 1.417 143 C CB 0.019 26.982 27.740 -1.295 0.000 2.101 143 C HN 0.887 nan 8.230 nan 0.000 0.466 144 F N 7.567 127.423 119.950 -0.157 0.000 2.520 144 F HA 0.853 5.379 4.527 -0.002 0.000 0.322 144 F C -1.064 174.642 175.800 -0.157 0.000 1.103 144 F CA -0.475 57.411 58.000 -0.191 0.000 0.926 144 F CB 1.372 40.306 39.000 -0.109 0.000 1.154 144 F HN 0.758 nan 8.300 nan 0.000 0.453 145 Y N 4.183 123.406 120.300 -1.794 0.000 2.521 145 Y HA 0.678 5.227 4.550 -0.001 0.000 0.332 145 Y C -3.365 171.516 175.900 -1.698 0.000 1.121 145 Y CA -2.600 54.424 58.100 -1.793 0.000 1.037 145 Y CB 1.232 38.508 38.460 -1.973 0.000 1.330 145 Y HN 0.372 nan 8.280 nan 0.000 0.452 146 P HA 0.582 nan 4.420 nan 0.000 0.283 146 P C -1.066 175.745 177.300 -0.815 0.000 1.271 146 P CA -0.499 61.882 63.100 -1.197 0.000 0.841 146 P CB 2.591 33.399 31.700 -1.487 0.000 1.122 147 M N -0.399 119.056 119.600 -0.242 0.000 2.643 147 M HA 0.550 5.029 4.480 -0.002 0.000 0.276 147 M C -1.970 174.609 176.300 0.465 0.000 1.200 147 M CA -0.741 54.595 55.300 0.060 0.000 0.863 147 M CB 2.171 34.745 32.600 -0.044 0.000 1.711 147 M HN 0.001 nan 8.290 nan 0.000 0.492 148 N N 1.080 120.030 118.700 0.417 0.000 2.381 148 N HA 0.557 5.295 4.740 -0.002 0.000 0.294 148 N C -1.625 174.025 175.510 0.234 0.000 1.216 148 N CA -0.755 52.538 53.050 0.406 0.000 0.803 148 N CB 1.853 40.508 38.487 0.279 0.000 1.372 148 N HN 0.511 nan 8.380 nan 0.000 0.500 149 K N 1.310 121.919 120.400 0.349 0.000 2.213 149 K HA 0.235 4.554 4.320 -0.002 0.000 0.270 149 K C 0.049 176.815 176.600 0.277 0.000 1.002 149 K CA -0.447 55.893 56.287 0.089 0.000 0.868 149 K CB 1.491 33.859 32.500 -0.220 0.000 1.093 149 K HN 0.485 nan 8.250 nan 0.000 0.454 150 R N 2.457 123.086 120.500 0.216 0.000 2.585 150 R HA -0.018 4.321 4.340 -0.002 0.000 0.275 150 R C -0.316 176.198 176.300 0.357 0.000 1.018 150 R CA 0.728 56.975 56.100 0.244 0.000 1.072 150 R CB 0.433 30.827 30.300 0.157 0.000 0.953 150 R HN 0.475 nan 8.270 nan 0.000 0.419 151 R N 3.428 124.078 120.500 0.250 0.000 2.681 151 R HA 0.128 4.466 4.340 -0.002 0.000 0.277 151 R C -1.181 175.197 176.300 0.129 0.000 1.563 151 R CA -0.491 55.747 56.100 0.230 0.000 1.673 151 R CB 1.264 31.676 30.300 0.188 0.000 1.258 151 R HN 0.458 nan 8.270 nan 0.000 0.650 152 Q N -0.075 119.797 119.800 0.120 0.000 2.285 152 Q HA 0.469 4.808 4.340 -0.002 0.000 0.269 152 Q C 0.521 176.554 176.000 0.055 0.000 1.030 152 Q CA 0.515 56.358 55.803 0.066 0.000 0.788 152 Q CB 2.008 30.773 28.738 0.045 0.000 1.266 152 Q HN 0.475 nan 8.270 nan 0.000 0.438 153 G N 2.453 111.276 108.800 0.039 0.000 2.672 153 G HA2 -0.418 3.541 3.960 -0.002 0.000 0.324 153 G HA3 -0.418 3.541 3.960 -0.002 0.000 0.324 153 G C 0.511 175.436 174.900 0.043 0.000 1.286 153 G CA 0.829 45.947 45.100 0.030 0.000 1.004 153 G HN 0.666 nan 8.290 nan 0.000 0.548 154 Q N 0.802 120.622 119.800 0.034 0.000 2.444 154 Q HA 0.124 4.463 4.340 -0.002 0.000 0.206 154 Q C -0.050 175.994 176.000 0.073 0.000 0.948 154 Q CA 0.649 56.480 55.803 0.046 0.000 0.946 154 Q CB 0.306 29.061 28.738 0.027 0.000 1.027 154 Q HN 0.453 nan 8.270 nan 0.000 0.513 155 D N 1.143 121.580 120.400 0.062 0.000 2.622 155 D HA 0.097 4.735 4.640 -0.002 0.000 0.262 155 D C -0.807 175.672 176.300 0.299 0.000 1.189 155 D CA 0.014 54.049 54.000 0.059 0.000 0.985 155 D CB 0.034 40.741 40.800 -0.155 0.000 0.994 155 D HN -0.008 nan 8.370 nan 0.000 0.513 156 N N 1.580 120.518 118.700 0.396 0.000 2.626 156 N HA -0.011 4.728 4.740 -0.002 0.000 0.242 156 N C 0.928 176.647 175.510 0.348 0.000 1.005 156 N CA -0.549 52.713 53.050 0.353 0.000 0.905 156 N CB 0.846 39.447 38.487 0.190 0.000 1.128 156 N HN 0.368 nan 8.380 nan 0.000 0.512 157 W N 3.897 125.284 121.300 0.146 0.000 2.335 157 W HA -0.237 4.422 4.660 -0.002 0.000 0.311 157 W C 0.166 176.545 176.519 -0.234 0.000 1.213 157 W CA 1.356 58.524 57.345 -0.294 0.000 1.274 157 W CB -0.071 29.172 29.460 -0.361 0.000 1.148 157 W HN 0.615 nan 8.180 nan 0.000 0.498 158 Y N -0.233 120.138 120.300 0.119 0.000 2.497 158 Y HA -0.197 4.352 4.550 -0.002 0.000 0.292 158 Y C 2.566 178.434 175.900 -0.054 0.000 1.137 158 Y CA 1.091 59.199 58.100 0.014 0.000 1.285 158 Y CB -0.546 37.982 38.460 0.114 0.000 0.991 158 Y HN -0.147 nan 8.280 nan 0.000 0.556 159 M N -0.603 119.022 119.600 0.042 0.000 2.509 159 M HA 0.114 4.592 4.480 -0.002 0.000 0.250 159 M C 0.347 176.647 176.300 -0.000 0.000 1.132 159 M CA 0.373 55.647 55.300 -0.045 0.000 1.080 159 M CB -0.505 32.036 32.600 -0.098 0.000 1.408 159 M HN 0.078 nan 8.290 nan 0.000 0.484 160 L N 1.250 122.393 121.223 -0.133 0.000 2.467 160 L HA 0.116 4.455 4.340 -0.002 0.000 0.270 160 L C -1.909 174.854 176.870 -0.178 0.000 1.205 160 L CA -1.536 53.189 54.840 -0.192 0.000 0.828 160 L CB -0.263 41.541 42.059 -0.425 0.000 1.101 160 L HN -0.074 nan 8.230 nan 0.000 0.479 161 P HA 0.074 nan 4.420 nan 0.000 0.274 161 P C -0.049 177.133 177.300 -0.196 0.000 1.231 161 P CA -0.217 62.807 63.100 -0.126 0.000 0.790 161 P CB 0.946 32.595 31.700 -0.086 0.000 0.951 162 A N 3.069 125.789 122.820 -0.165 0.000 1.978 162 A HA -0.239 4.080 4.320 -0.002 0.000 0.220 162 A C 2.054 179.555 177.584 -0.139 0.000 1.170 162 A CA 1.708 53.644 52.037 -0.168 0.000 0.636 162 A CB -1.048 17.891 19.000 -0.103 0.000 0.810 162 A HN 0.593 nan 8.150 nan 0.000 0.448 163 K N -0.479 119.860 120.400 -0.101 0.000 2.057 163 K HA -0.234 4.084 4.320 -0.002 0.000 0.207 163 K C 2.041 178.591 176.600 -0.084 0.000 1.049 163 K CA 1.810 58.055 56.287 -0.070 0.000 0.931 163 K CB -0.117 32.354 32.500 -0.049 0.000 0.714 163 K HN 0.416 nan 8.250 nan 0.000 0.440 164 E N 0.855 120.982 120.200 -0.121 0.000 2.072 164 E HA -0.124 4.225 4.350 -0.002 0.000 0.191 164 E C 1.913 178.401 176.600 -0.186 0.000 0.985 164 E CA 1.370 57.696 56.400 -0.124 0.000 0.801 164 E CB 0.050 29.672 29.700 -0.131 0.000 0.750 164 E HN 0.227 nan 8.360 nan 0.000 0.452 165 R N -0.155 120.131 120.500 -0.357 0.000 2.081 165 R HA -0.064 4.275 4.340 -0.002 0.000 0.235 165 R C 2.355 178.590 176.300 -0.109 0.000 1.131 165 R CA 1.179 56.975 56.100 -0.507 0.000 0.960 165 R CB -0.434 29.369 30.300 -0.829 0.000 0.856 165 R HN 0.243 nan 8.270 nan 0.000 0.436 166 A N 0.291 123.064 122.820 -0.079 0.000 1.902 166 A HA -0.202 4.117 4.320 -0.002 0.000 0.217 166 A C 2.194 179.798 177.584 0.033 0.000 1.181 166 A CA 1.928 53.967 52.037 0.003 0.000 0.623 166 A CB -0.634 18.363 19.000 -0.005 0.000 0.818 166 A HN 0.322 nan 8.150 nan 0.000 0.443 167 S N -0.545 115.165 115.700 0.016 0.000 2.356 167 S HA -0.096 4.373 4.470 -0.002 0.000 0.223 167 S C 1.952 176.600 174.600 0.079 0.000 1.032 167 S CA 1.451 59.674 58.200 0.039 0.000 1.005 167 S CB -0.487 62.727 63.200 0.024 0.000 0.867 167 S HN 0.477 nan 8.310 nan 0.000 0.449 168 L N 0.822 122.106 121.223 0.102 0.000 2.046 168 L HA -0.092 4.246 4.340 -0.002 0.000 0.208 168 L C 2.738 179.720 176.870 0.187 0.000 1.077 168 L CA 1.035 55.978 54.840 0.172 0.000 0.747 168 L CB -0.426 41.792 42.059 0.264 0.000 0.896 168 L HN 0.362 nan 8.230 nan 0.000 0.432 169 M N -0.474 119.244 119.600 0.196 0.000 2.254 169 M HA -0.177 4.302 4.480 -0.002 0.000 0.265 169 M C 2.230 178.621 176.300 0.152 0.000 1.066 169 M CA 1.476 56.880 55.300 0.173 0.000 1.123 169 M CB -0.886 31.812 32.600 0.163 0.000 1.388 169 M HN 0.184 nan 8.290 nan 0.000 0.425 170 K N 0.415 120.884 120.400 0.114 0.000 2.026 170 K HA -0.096 4.223 4.320 -0.002 0.000 0.208 170 K C 1.976 178.632 176.600 0.093 0.000 1.048 170 K CA 1.550 57.889 56.287 0.087 0.000 0.929 170 K CB -0.014 32.523 32.500 0.062 0.000 0.713 170 K HN 0.204 nan 8.250 nan 0.000 0.439 171 A N 0.418 123.303 122.820 0.109 0.000 1.902 171 A HA -0.229 4.090 4.320 -0.002 0.000 0.217 171 A C 1.957 179.622 177.584 0.136 0.000 1.181 171 A CA 1.989 54.091 52.037 0.109 0.000 0.623 171 A CB -0.924 18.146 19.000 0.116 0.000 0.818 171 A HN 0.583 nan 8.150 nan 0.000 0.443 172 H N -0.380 118.727 119.070 0.062 0.000 2.353 172 H HA -0.014 4.540 4.556 -0.003 0.000 0.300 172 H C 2.182 177.543 175.328 0.054 0.000 1.090 172 H CA 1.831 57.912 56.048 0.054 0.000 1.327 172 H CB -0.578 29.200 29.762 0.027 0.000 1.383 172 H HN 0.337 nan 8.280 nan 0.000 0.508 173 G N -0.080 108.743 108.800 0.038 0.000 2.422 173 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.218 173 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.218 173 G C 1.579 176.472 174.900 -0.012 0.000 1.146 173 G CA 0.812 45.904 45.100 -0.013 0.000 0.769 173 G HN 0.516 nan 8.290 nan 0.000 0.547 174 E N -0.146 120.064 120.200 0.016 0.000 2.077 174 E HA -0.089 4.260 4.350 -0.002 0.000 0.193 174 E C 2.765 179.378 176.600 0.021 0.000 0.989 174 E CA 1.420 57.834 56.400 0.022 0.000 0.800 174 E CB -0.179 29.540 29.700 0.031 0.000 0.746 174 E HN 0.322 nan 8.360 nan 0.000 0.452 175 T N 0.129 114.691 114.554 0.013 0.000 2.746 175 T HA -0.133 4.215 4.350 -0.002 0.000 0.267 175 T C 1.915 176.671 174.700 0.094 0.000 1.039 175 T CA 1.241 63.368 62.100 0.046 0.000 1.142 175 T CB -0.558 68.334 68.868 0.041 0.000 0.866 175 T HN 0.380 nan 8.240 nan 0.000 0.444 176 G N 1.286 110.077 108.800 -0.014 0.000 2.422 176 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.218 176 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.218 176 G C 1.626 176.619 174.900 0.155 0.000 1.146 176 G CA 0.190 45.316 45.100 0.044 0.000 0.769 176 G HN 0.418 nan 8.290 nan 0.000 0.547 177 R N 0.189 120.740 120.500 0.085 0.000 2.316 177 R HA 0.065 4.403 4.340 -0.002 0.000 0.202 177 R C 2.230 178.561 176.300 0.051 0.000 1.029 177 R CA 0.514 56.659 56.100 0.074 0.000 1.018 177 R CB -0.045 30.280 30.300 0.042 0.000 0.888 177 R HN 0.320 nan 8.270 nan 0.000 0.471 178 K N -0.372 120.051 120.400 0.038 0.000 2.283 178 K HA -0.122 4.197 4.320 -0.002 0.000 0.202 178 K C 0.494 176.922 176.600 -0.286 0.000 1.048 178 K CA 1.079 57.282 56.287 -0.140 0.000 0.948 178 K CB 0.143 32.507 32.500 -0.226 0.000 0.742 178 K HN 0.242 nan 8.250 nan 0.000 0.458 179 Y N 2.000 122.307 120.300 0.013 0.000 2.532 179 Y HA 0.048 4.596 4.550 -0.003 0.000 0.283 179 Y C 0.209 176.130 175.900 0.034 0.000 1.181 179 Y CA -0.635 57.480 58.100 0.025 0.000 1.256 179 Y CB -0.332 38.151 38.460 0.038 0.000 1.112 179 Y HN 0.070 nan 8.280 nan 0.000 0.521 180 Q N 0.099 119.963 119.800 0.107 0.000 2.263 180 Q HA 0.230 4.569 4.340 -0.002 0.000 0.289 180 Q C 1.132 177.176 176.000 0.073 0.000 1.061 180 Q CA 0.859 56.715 55.803 0.088 0.000 0.927 180 Q CB 0.621 29.392 28.738 0.054 0.000 1.154 180 Q HN 0.583 nan 8.270 nan 0.000 0.378 181 G N 2.699 111.549 108.800 0.084 0.000 2.205 181 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.261 181 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.261 181 G C 0.567 175.517 174.900 0.084 0.000 0.980 181 G CA 0.479 45.621 45.100 0.070 0.000 0.632 181 G HN 0.705 nan 8.290 nan 0.000 0.533 182 E N -1.253 119.017 120.200 0.117 0.000 2.306 182 E HA 0.372 4.721 4.350 -0.002 0.000 0.201 182 E C 0.251 176.947 176.600 0.160 0.000 0.874 182 E CA 0.712 57.189 56.400 0.130 0.000 0.972 182 E CB 1.019 30.812 29.700 0.156 0.000 0.957 182 E HN 0.310 nan 8.360 nan 0.000 0.492 183 V N 2.348 122.383 119.914 0.203 0.000 2.531 183 V HA 0.304 4.423 4.120 -0.002 0.000 0.301 183 V C -0.610 175.620 176.094 0.227 0.000 1.034 183 V CA -0.580 61.853 62.300 0.222 0.000 0.865 183 V CB 1.819 33.756 31.823 0.190 0.000 0.995 183 V HN 0.176 nan 8.190 nan 0.000 0.424 184 M N 4.409 124.183 119.600 0.291 0.000 2.264 184 M HA 0.555 5.034 4.480 -0.002 0.000 0.352 184 M C -0.842 175.646 176.300 0.315 0.000 1.173 184 M CA -0.174 55.305 55.300 0.299 0.000 1.075 184 M CB 1.343 34.152 32.600 0.349 0.000 1.621 184 M HN 0.739 nan 8.290 nan 0.000 0.457 185 Q N 3.352 123.289 119.800 0.228 0.000 2.340 185 Q HA 0.624 4.962 4.340 -0.002 0.000 0.268 185 Q C -1.496 174.611 176.000 0.178 0.000 1.031 185 Q CA -0.882 55.017 55.803 0.159 0.000 0.804 185 Q CB 3.018 31.812 28.738 0.093 0.000 1.286 185 Q HN 0.581 nan 8.270 nan 0.000 0.448 186 V N 3.896 123.910 119.914 0.167 0.000 2.409 186 V HA 0.383 4.502 4.120 -0.002 0.000 0.290 186 V C -0.750 175.417 176.094 0.122 0.000 1.017 186 V CA -0.702 61.714 62.300 0.193 0.000 0.841 186 V CB 1.381 33.398 31.823 0.322 0.000 1.003 186 V HN 0.689 nan 8.190 nan 0.000 0.426 187 I N 4.660 125.297 120.570 0.111 0.000 2.336 187 I HA 0.550 4.719 4.170 -0.002 0.000 0.292 187 I C 0.447 176.675 176.117 0.185 0.000 0.991 187 I CA 0.108 61.469 61.300 0.102 0.000 1.227 187 I CB 1.735 39.766 38.000 0.052 0.000 1.366 187 I HN 0.739 nan 8.210 nan 0.000 0.466 188 S N 3.791 119.638 115.700 0.247 0.000 2.542 188 S HA 0.861 5.330 4.470 -0.002 0.000 0.293 188 S C -0.236 174.558 174.600 0.322 0.000 1.089 188 S CA -0.801 57.552 58.200 0.255 0.000 0.961 188 S CB 2.129 65.475 63.200 0.244 0.000 1.062 188 S HN 0.779 nan 8.310 nan 0.000 0.483 189 G N -0.244 108.652 108.800 0.160 0.000 2.356 189 G HA2 0.618 4.577 3.960 -0.002 0.000 0.322 189 G HA3 0.618 4.577 3.960 -0.002 0.000 0.322 189 G C 0.186 174.985 174.900 -0.167 0.000 1.125 189 G CA -0.687 44.383 45.100 -0.049 0.000 0.885 189 G HN 1.286 nan 8.290 nan 0.000 0.467 190 A N 2.016 124.704 122.820 -0.220 0.000 2.589 190 A HA 0.396 4.714 4.320 -0.002 0.000 0.283 190 A C 0.598 178.024 177.584 -0.263 0.000 1.187 190 A CA -0.311 51.555 52.037 -0.285 0.000 0.957 190 A CB 0.114 18.912 19.000 -0.336 0.000 1.175 190 A HN 0.588 nan 8.150 nan 0.000 0.532 191 Q N -0.315 119.305 119.800 -0.301 0.000 2.247 191 Q HA 0.408 4.747 4.340 -0.002 0.000 0.288 191 Q C 1.264 177.156 176.000 -0.180 0.000 1.079 191 Q CA 1.302 56.951 55.803 -0.257 0.000 0.932 191 Q CB 0.223 28.795 28.738 -0.276 0.000 1.133 191 Q HN 0.971 nan 8.270 nan 0.000 0.377 192 G N 2.020 110.734 108.800 -0.143 0.000 2.184 192 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.264 192 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.264 192 G C 0.393 175.244 174.900 -0.082 0.000 0.975 192 G CA 0.585 45.626 45.100 -0.099 0.000 0.642 192 G HN 0.560 nan 8.290 nan 0.000 0.536 193 L N -1.564 119.581 121.223 -0.130 0.000 2.685 193 L HA 0.453 4.791 4.340 -0.002 0.000 0.235 193 L C 0.824 177.632 176.870 -0.103 0.000 1.070 193 L CA 0.285 55.064 54.840 -0.101 0.000 0.888 193 L CB 0.322 42.192 42.059 -0.315 0.000 1.203 193 L HN 0.181 nan 8.230 nan 0.000 0.499 194 D N -1.266 119.017 120.400 -0.194 0.000 2.825 194 D HA 0.111 4.750 4.640 -0.002 0.000 0.327 194 D C -0.573 175.697 176.300 -0.049 0.000 1.277 194 D CA -0.323 53.564 54.000 -0.190 0.000 0.950 194 D CB 1.624 42.080 40.800 -0.573 0.000 1.438 194 D HN -0.232 nan 8.370 nan 0.000 0.526 195 D N -0.474 119.980 120.400 0.090 0.000 2.310 195 D HA 0.032 4.671 4.640 -0.002 0.000 0.212 195 D C -0.031 176.245 176.300 -0.039 0.000 0.965 195 D CA 0.972 55.006 54.000 0.056 0.000 0.879 195 D CB 0.160 41.020 40.800 0.100 0.000 0.921 195 D HN 0.211 nan 8.370 nan 0.000 0.510 196 W N -0.050 121.408 121.300 0.263 0.000 2.799 196 W HA 0.358 5.017 4.660 -0.003 0.000 0.349 196 W C 1.364 177.966 176.519 0.138 0.000 1.100 196 W CA -0.799 56.687 57.345 0.235 0.000 1.174 196 W CB 0.898 30.541 29.460 0.304 0.000 1.427 196 W HN -0.310 nan 8.180 nan 0.000 0.547 197 E N 0.318 120.659 120.200 0.235 0.000 2.152 197 E HA -0.068 4.280 4.350 -0.002 0.000 0.192 197 E C -0.058 176.305 176.600 -0.395 0.000 0.983 197 E CA 1.162 57.420 56.400 -0.235 0.000 0.818 197 E CB 0.299 29.706 29.700 -0.487 0.000 0.758 197 E HN 0.172 nan 8.360 nan 0.000 0.467 198 W N -0.422 121.030 121.300 0.253 0.000 3.031 198 W HA 0.540 5.198 4.660 -0.002 0.000 0.337 198 W C -0.213 176.358 176.519 0.085 0.000 1.187 198 W CA -0.954 56.487 57.345 0.160 0.000 1.166 198 W CB 1.428 30.896 29.460 0.013 0.000 1.437 198 W HN -0.174 nan 8.180 nan 0.000 0.551 199 G N 0.798 109.798 108.800 0.333 0.000 2.452 199 G HA2 0.631 4.589 3.960 -0.002 0.000 0.324 199 G HA3 0.631 4.589 3.960 -0.002 0.000 0.324 199 G C -1.877 172.953 174.900 -0.116 0.000 1.214 199 G CA -0.449 44.648 45.100 -0.006 0.000 0.947 199 G HN 0.153 nan 8.290 nan 0.000 0.478 200 V N 2.253 121.826 119.914 -0.567 0.000 2.531 200 V HA 0.421 4.539 4.120 -0.002 0.000 0.301 200 V C -1.102 174.710 176.094 -0.470 0.000 1.034 200 V CA -0.919 61.023 62.300 -0.596 0.000 0.865 200 V CB 1.974 33.096 31.823 -1.169 0.000 0.995 200 V HN 0.704 nan 8.190 nan 0.000 0.424 201 D N 5.014 125.295 120.400 -0.199 0.000 2.391 201 D HA 0.589 5.228 4.640 -0.002 0.000 0.245 201 D C -0.859 175.181 176.300 -0.433 0.000 1.069 201 D CA -0.201 53.637 54.000 -0.270 0.000 0.831 201 D CB 2.694 43.413 40.800 -0.136 0.000 1.204 201 D HN 0.312 nan 8.370 nan 0.000 0.503 202 L N 2.458 123.340 121.223 -0.568 0.000 2.341 202 L HA 0.520 4.859 4.340 -0.002 0.000 0.278 202 L C -0.856 175.781 176.870 -0.388 0.000 1.005 202 L CA -0.863 53.783 54.840 -0.323 0.000 0.818 202 L CB 1.174 43.150 42.059 -0.139 0.000 1.259 202 L HN 0.184 nan 8.230 nan 0.000 0.418 203 F N 1.057 121.215 119.950 0.348 0.000 2.520 203 F HA 0.712 5.238 4.527 -0.002 0.000 0.322 203 F C 0.295 176.343 175.800 0.414 0.000 1.103 203 F CA -0.549 57.698 58.000 0.412 0.000 0.926 203 F CB 2.238 41.386 39.000 0.247 0.000 1.154 203 F HN 0.377 nan 8.300 nan 0.000 0.453 204 S N 0.539 116.568 115.700 0.549 0.000 2.587 204 S HA 0.317 4.786 4.470 -0.002 0.000 0.269 204 S C -0.109 174.629 174.600 0.230 0.000 1.154 204 S CA -0.625 57.703 58.200 0.214 0.000 0.824 204 S CB 1.499 64.609 63.200 -0.150 0.000 1.118 204 S HN 0.606 nan 8.310 nan 0.000 0.462 205 E N 1.203 121.495 120.200 0.153 0.000 2.481 205 E HA 0.156 4.505 4.350 -0.002 0.000 0.195 205 E C -0.476 176.234 176.600 0.183 0.000 1.047 205 E CA 0.485 57.014 56.400 0.215 0.000 0.867 205 E CB 0.134 29.910 29.700 0.127 0.000 0.858 205 E HN 0.516 nan 8.360 nan 0.000 0.513 206 D N -0.298 120.062 120.400 -0.068 0.000 2.736 206 D HA 0.109 4.748 4.640 -0.002 0.000 0.243 206 D C -2.078 173.872 176.300 -0.583 0.000 1.304 206 D CA -2.030 51.795 54.000 -0.291 0.000 0.934 206 D CB 2.069 42.768 40.800 -0.169 0.000 1.382 206 D HN -0.257 nan 8.370 nan 0.000 0.571 207 P HA -0.109 nan 4.420 nan 0.000 0.222 207 P C 1.406 178.439 177.300 -0.445 0.000 1.147 207 P CA 0.381 63.059 63.100 -0.703 0.000 0.790 207 P CB 0.580 32.038 31.700 -0.403 0.000 0.780 208 V N 0.591 120.313 119.914 -0.320 0.000 2.626 208 V HA -0.196 3.923 4.120 -0.002 0.000 0.252 208 V C 2.804 178.808 176.094 -0.150 0.000 1.067 208 V CA 1.513 63.709 62.300 -0.173 0.000 1.081 208 V CB -1.141 30.609 31.823 -0.122 0.000 0.686 208 V HN 0.137 nan 8.190 nan 0.000 0.468 209 Q N -0.527 119.121 119.800 -0.252 0.000 2.170 209 Q HA -0.145 4.194 4.340 -0.002 0.000 0.203 209 Q C 2.181 178.113 176.000 -0.115 0.000 0.976 209 Q CA 1.673 57.385 55.803 -0.152 0.000 0.858 209 Q CB -0.363 28.271 28.738 -0.174 0.000 0.907 209 Q HN 0.693 nan 8.270 nan 0.000 0.433 210 F N 1.074 120.990 119.950 -0.056 0.000 2.134 210 F HA -0.188 4.338 4.527 -0.003 0.000 0.299 210 F C 2.621 178.348 175.800 -0.122 0.000 1.097 210 F CA 0.808 58.762 58.000 -0.077 0.000 1.264 210 F CB -0.114 38.865 39.000 -0.035 0.000 1.001 210 F HN 0.059 nan 8.300 nan 0.000 0.479 211 K N 0.765 121.204 120.400 0.065 0.000 2.026 211 K HA -0.179 4.140 4.320 -0.002 0.000 0.208 211 K C 2.139 178.741 176.600 0.004 0.000 1.048 211 K CA 1.119 57.387 56.287 -0.032 0.000 0.929 211 K CB 0.042 32.504 32.500 -0.064 0.000 0.713 211 K HN -0.020 nan 8.250 nan 0.000 0.439 212 K N 1.019 121.434 120.400 0.026 0.000 2.002 212 K HA -0.157 4.162 4.320 -0.002 0.000 0.209 212 K C 2.191 178.798 176.600 0.012 0.000 1.048 212 K CA 1.376 57.723 56.287 0.101 0.000 0.930 212 K CB -0.537 32.081 32.500 0.197 0.000 0.714 212 K HN 0.321 nan 8.250 nan 0.000 0.438 213 I N 0.809 121.191 120.570 -0.314 0.000 2.252 213 I HA -0.236 3.932 4.170 -0.002 0.000 0.245 213 I C 1.973 177.982 176.117 -0.179 0.000 1.102 213 I CA 0.919 61.869 61.300 -0.583 0.000 1.385 213 I CB 0.092 37.529 38.000 -0.938 0.000 1.064 213 I HN -0.159 nan 8.210 nan 0.000 0.414 214 V N 0.397 120.247 119.914 -0.105 0.000 2.343 214 V HA -0.308 3.811 4.120 -0.002 0.000 0.247 214 V C 2.249 178.315 176.094 -0.047 0.000 1.051 214 V CA 1.940 64.172 62.300 -0.112 0.000 1.036 214 V CB -0.938 30.741 31.823 -0.240 0.000 0.654 214 V HN 0.512 nan 8.190 nan 0.000 0.451 215 Y N 1.176 121.396 120.300 -0.133 0.000 2.163 215 Y HA -0.208 4.339 4.550 -0.004 0.000 0.288 215 Y C 2.642 178.635 175.900 0.155 0.000 1.136 215 Y CA 1.976 60.049 58.100 -0.044 0.000 1.147 215 Y CB -0.427 38.036 38.460 0.004 0.000 0.987 215 Y HN 0.422 nan 8.280 nan 0.000 0.509 216 E N -0.417 119.876 120.200 0.155 0.000 2.077 216 E HA -0.237 4.112 4.350 -0.002 0.000 0.193 216 E C 2.173 178.891 176.600 0.196 0.000 0.989 216 E CA 1.590 58.078 56.400 0.147 0.000 0.800 216 E CB -0.249 29.544 29.700 0.155 0.000 0.746 216 E HN 0.505 nan 8.360 nan 0.000 0.452 217 M N -0.082 119.594 119.600 0.127 0.000 2.279 217 M HA -0.127 4.352 4.480 -0.002 0.000 0.264 217 M C 2.375 178.767 176.300 0.154 0.000 1.062 217 M CA 1.045 56.444 55.300 0.165 0.000 1.099 217 M CB -0.076 32.635 32.600 0.184 0.000 1.394 217 M HN -0.002 nan 8.290 nan 0.000 0.426 218 R N -0.165 120.347 120.500 0.020 0.000 2.237 218 R HA -0.090 4.248 4.340 -0.002 0.000 0.219 218 R C 1.170 177.323 176.300 -0.246 0.000 1.080 218 R CA 1.104 57.120 56.100 -0.139 0.000 0.995 218 R CB -0.024 30.098 30.300 -0.298 0.000 0.875 218 R HN 0.262 nan 8.270 nan 0.000 0.462 219 F N 0.211 120.136 119.950 -0.043 0.000 2.743 219 F HA 0.103 4.628 4.527 -0.004 0.000 0.297 219 F C 0.408 176.217 175.800 0.015 0.000 1.131 219 F CA -0.166 57.808 58.000 -0.043 0.000 1.426 219 F CB 0.108 39.046 39.000 -0.104 0.000 1.116 219 F HN -0.152 nan 8.300 nan 0.000 0.583 220 D N 0.985 121.505 120.400 0.200 0.000 2.389 220 D HA -0.057 4.581 4.640 -0.002 0.000 0.247 220 D C 1.409 177.793 176.300 0.140 0.000 1.128 220 D CA 0.173 54.283 54.000 0.183 0.000 0.884 220 D CB 0.952 41.903 40.800 0.251 0.000 1.194 220 D HN 0.280 nan 8.370 nan 0.000 0.441 221 E N 1.587 121.871 120.200 0.140 0.000 2.130 221 E HA -0.194 4.155 4.350 -0.002 0.000 0.196 221 E C 1.721 178.433 176.600 0.186 0.000 0.998 221 E CA 0.750 57.232 56.400 0.137 0.000 0.806 221 E CB 0.178 29.971 29.700 0.156 0.000 0.738 221 E HN 0.280 nan 8.360 nan 0.000 0.459 222 V N 0.053 120.086 119.914 0.197 0.000 2.392 222 V HA -0.257 3.861 4.120 -0.002 0.000 0.249 222 V C 1.948 178.074 176.094 0.054 0.000 1.059 222 V CA 2.476 64.886 62.300 0.184 0.000 1.051 222 V CB -0.188 31.614 31.823 -0.035 0.000 0.658 222 V HN 0.309 nan 8.190 nan 0.000 0.455 223 S N -0.052 115.654 115.700 0.011 0.000 2.387 223 S HA 0.119 4.588 4.470 -0.002 0.000 0.221 223 S C 2.148 176.784 174.600 0.059 0.000 1.041 223 S CA 0.986 59.213 58.200 0.046 0.000 0.959 223 S CB -0.372 62.910 63.200 0.136 0.000 0.843 223 S HN 0.785 nan 8.310 nan 0.000 0.488 224 A N 2.145 124.976 122.820 0.019 0.000 1.883 224 A HA -0.122 4.197 4.320 -0.002 0.000 0.217 224 A C 2.148 179.679 177.584 -0.088 0.000 1.186 224 A CA 1.450 53.463 52.037 -0.039 0.000 0.624 224 A CB -0.369 18.604 19.000 -0.045 0.000 0.822 224 A HN 0.401 nan 8.150 nan 0.000 0.444 225 R N -3.024 117.378 120.500 -0.163 0.000 2.189 225 R HA 0.110 4.448 4.340 -0.002 0.000 0.203 225 R C 0.813 176.747 176.300 -0.610 0.000 1.012 225 R CA 0.912 56.751 56.100 -0.435 0.000 1.015 225 R CB 0.054 29.946 30.300 -0.680 0.000 0.938 225 R HN 0.680 nan 8.270 nan 0.000 0.472 226 Y N -0.900 119.384 120.300 -0.027 0.000 2.500 226 Y HA 0.333 4.882 4.550 -0.001 0.000 0.246 226 Y C 1.056 176.823 175.900 -0.223 0.000 1.146 226 Y CA -0.579 57.472 58.100 -0.082 0.000 1.230 226 Y CB 0.777 39.192 38.460 -0.074 0.000 1.214 226 Y HN -0.077 nan 8.280 nan 0.000 0.526 227 G N 1.296 110.002 108.800 -0.156 0.000 2.355 227 G HA2 0.421 4.380 3.960 -0.002 0.000 0.276 227 G HA3 0.421 4.380 3.960 -0.002 0.000 0.276 227 G C -0.450 174.082 174.900 -0.613 0.000 1.198 227 G CA -0.317 44.475 45.100 -0.513 0.000 0.876 227 G HN 0.213 nan 8.290 nan 0.000 0.478 228 E N 1.652 121.468 120.200 -0.640 0.000 2.182 228 E HA 0.310 4.658 4.350 -0.002 0.000 0.258 228 E C -1.110 175.294 176.600 -0.326 0.000 0.879 228 E CA -0.345 55.901 56.400 -0.257 0.000 0.754 228 E CB 1.661 31.391 29.700 0.050 0.000 1.162 228 E HN 0.387 nan 8.360 nan 0.000 0.419 229 F N 0.843 120.884 119.950 0.152 0.000 2.450 229 F HA 0.512 5.037 4.527 -0.002 0.000 0.332 229 F C 1.148 176.841 175.800 -0.178 0.000 1.093 229 F CA -0.586 57.404 58.000 -0.018 0.000 1.003 229 F CB 1.417 40.458 39.000 0.070 0.000 1.151 229 F HN 0.411 nan 8.300 nan 0.000 0.474 230 G N 0.979 109.408 108.800 -0.619 0.000 2.641 230 G HA2 0.556 4.515 3.960 -0.002 0.000 0.239 230 G HA3 0.556 4.515 3.960 -0.002 0.000 0.239 230 G C -2.687 171.960 174.900 -0.422 0.000 1.402 230 G CA -1.430 43.178 45.100 -0.820 0.000 1.046 230 G HN 0.394 nan 8.290 nan 0.000 0.565 231 P HA 0.257 nan 4.420 nan 0.000 0.272 231 P C -1.425 175.572 177.300 -0.506 0.000 1.223 231 P CA 0.065 62.921 63.100 -0.407 0.000 0.784 231 P CB 0.819 32.164 31.700 -0.593 0.000 0.923 232 F N 1.355 120.983 119.950 -0.536 0.000 2.444 232 F HA 0.440 4.967 4.527 -0.001 0.000 0.342 232 F C 0.134 175.664 175.800 -0.449 0.000 1.121 232 F CA -0.346 57.425 58.000 -0.381 0.000 0.997 232 F CB 0.991 39.771 39.000 -0.366 0.000 1.130 232 F HN 0.123 nan 8.300 nan 0.000 0.454 233 F N 2.704 122.619 119.950 -0.058 0.000 2.482 233 F HA 0.687 5.213 4.527 -0.001 0.000 0.331 233 F C -0.468 175.366 175.800 0.056 0.000 1.115 233 F CA -1.182 56.815 58.000 -0.006 0.000 0.955 233 F CB 1.744 40.755 39.000 0.019 0.000 1.136 233 F HN -0.011 nan 8.300 nan 0.000 0.452 234 V N 2.303 122.359 119.914 0.237 0.000 2.487 234 V HA 0.867 4.986 4.120 -0.002 0.000 0.298 234 V C -0.005 176.248 176.094 0.265 0.000 1.028 234 V CA -0.607 61.816 62.300 0.206 0.000 0.860 234 V CB 1.571 33.515 31.823 0.201 0.000 0.991 234 V HN 0.923 nan 8.190 nan 0.000 0.427 235 G N 2.977 111.937 108.800 0.268 0.000 2.612 235 G HA2 0.627 4.586 3.960 -0.002 0.000 0.298 235 G HA3 0.627 4.586 3.960 -0.002 0.000 0.298 235 G C -1.483 173.662 174.900 0.407 0.000 1.336 235 G CA -0.777 44.498 45.100 0.291 0.000 0.953 235 G HN 0.620 nan 8.290 nan 0.000 0.482 236 K N 0.771 121.364 120.400 0.322 0.000 2.213 236 K HA 0.380 4.698 4.320 -0.002 0.000 0.270 236 K C -0.966 175.708 176.600 0.123 0.000 1.002 236 K CA -0.777 55.573 56.287 0.105 0.000 0.868 236 K CB 1.132 33.642 32.500 0.017 0.000 1.093 236 K HN 0.522 nan 8.250 nan 0.000 0.454 237 Y N 4.745 125.052 120.300 0.012 0.000 2.717 237 Y HA 0.049 4.598 4.550 -0.002 0.000 0.330 237 Y C -0.900 174.869 175.900 -0.218 0.000 1.217 237 Y CA 0.468 58.452 58.100 -0.193 0.000 1.506 237 Y CB 0.384 38.742 38.460 -0.170 0.000 1.268 237 Y HN 0.450 nan 8.280 nan 0.000 0.561 238 L N 7.225 127.860 121.223 -0.980 0.000 2.319 238 L HA 0.293 4.631 4.340 -0.002 0.000 0.281 238 L C -0.467 176.035 176.870 -0.614 0.000 1.005 238 L CA -1.143 53.356 54.840 -0.569 0.000 0.828 238 L CB 1.207 43.024 42.059 -0.403 0.000 1.227 238 L HN 0.715 nan 8.230 nan 0.000 0.415 239 D N 0.829 121.126 120.400 -0.172 0.000 2.433 239 D HA -0.010 4.629 4.640 -0.002 0.000 0.255 239 D C 0.888 177.199 176.300 0.018 0.000 1.226 239 D CA -0.536 53.474 54.000 0.016 0.000 1.015 239 D CB 0.792 41.684 40.800 0.154 0.000 1.091 239 D HN 0.553 nan 8.370 nan 0.000 0.527 240 E N -0.774 119.475 120.200 0.081 0.000 2.070 240 E HA -0.261 4.087 4.350 -0.002 0.000 0.197 240 E C 1.550 178.278 176.600 0.213 0.000 1.004 240 E CA 1.196 57.683 56.400 0.144 0.000 0.805 240 E CB 0.126 29.885 29.700 0.098 0.000 0.744 240 E HN 0.392 nan 8.360 nan 0.000 0.451 241 E N -0.022 120.265 120.200 0.144 0.000 2.110 241 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 241 E C 1.903 178.553 176.600 0.082 0.000 0.988 241 E CA 0.989 57.462 56.400 0.122 0.000 0.804 241 E CB -0.275 29.480 29.700 0.091 0.000 0.745 241 E HN 0.374 nan 8.360 nan 0.000 0.458 242 A N 1.107 123.965 122.820 0.064 0.000 1.898 242 A HA -0.141 4.177 4.320 -0.002 0.000 0.216 242 A C 2.228 179.844 177.584 0.054 0.000 1.181 242 A CA 1.151 53.216 52.037 0.045 0.000 0.620 242 A CB -0.512 18.491 19.000 0.005 0.000 0.819 242 A HN 0.246 nan 8.150 nan 0.000 0.442 243 L N -0.121 121.129 121.223 0.046 0.000 2.093 243 L HA -0.066 4.272 4.340 -0.002 0.000 0.208 243 L C 2.389 179.214 176.870 -0.075 0.000 1.085 243 L CA 2.261 57.137 54.840 0.059 0.000 0.755 243 L CB -0.642 41.487 42.059 0.118 0.000 0.904 243 L HN 0.467 nan 8.230 nan 0.000 0.435 244 R N -0.558 119.841 120.500 -0.169 0.000 2.073 244 R HA -0.164 4.175 4.340 -0.002 0.000 0.234 244 R C 2.151 178.283 176.300 -0.280 0.000 1.134 244 R CA 1.505 57.268 56.100 -0.561 0.000 0.952 244 R CB -0.393 29.751 30.300 -0.261 0.000 0.850 244 R HN 0.496 nan 8.270 nan 0.000 0.433 245 A N 0.317 123.098 122.820 -0.065 0.000 1.930 245 A HA -0.179 4.140 4.320 -0.002 0.000 0.217 245 A C 1.965 179.609 177.584 0.102 0.000 1.175 245 A CA 1.186 53.236 52.037 0.022 0.000 0.627 245 A CB -0.768 18.272 19.000 0.067 0.000 0.815 245 A HN 0.538 nan 8.150 nan 0.000 0.443 246 F N 0.640 120.585 119.950 -0.008 0.000 2.161 246 F HA -0.083 4.442 4.527 -0.002 0.000 0.300 246 F C 1.572 177.449 175.800 0.127 0.000 1.089 246 F CA 1.461 59.501 58.000 0.068 0.000 1.282 246 F CB -0.195 38.817 39.000 0.020 0.000 1.010 246 F HN 0.120 nan 8.300 nan 0.000 0.485 247 L N -0.082 121.053 121.223 -0.147 0.000 2.599 247 L HA 0.200 4.539 4.340 -0.002 0.000 0.230 247 L C 1.604 178.485 176.870 0.019 0.000 1.141 247 L CA 0.569 55.266 54.840 -0.237 0.000 0.877 247 L CB -1.122 40.701 42.059 -0.395 0.000 1.009 247 L HN 0.413 nan 8.230 nan 0.000 0.447 248 G N 0.395 109.261 108.800 0.110 0.000 2.198 248 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.260 248 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.260 248 G C -0.175 174.716 174.900 -0.014 0.000 1.025 248 G CA 0.055 45.271 45.100 0.194 0.000 0.769 248 G HN 0.137 nan 8.290 nan 0.000 0.507 249 L N 0.000 121.125 121.223 -0.163 0.000 2.949 249 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 249 L CA 0.000 54.691 54.840 -0.248 0.000 0.813 249 L CB 0.000 41.747 42.059 -0.520 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502