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 1k57_1_A DATA FIRST_RESID 22 DATA SEQUENCE ITENTSWNKE FSAEAVNGVF VLcKSSSKSc ATNDLARASK EYLPASTFXI DATA SEQUENCE PNAIIGLETG VIKNEHQVFK WDGKPRAMKQ WERDLTLRGA IQVSAVPVFQ DATA SEQUENCE QIAREVGEVR MQKYLKKFSY GNQNISGGID KFWLEGQLRI SAVNQVEFLE DATA SEQUENCE SLYLNKLSAS KENQLIVKEA LVTEAAPEYL VHSKTGFSGV GTESNPGVAW DATA SEQUENCE WVGWVEKETE VYFFAFNMDI DNESKLPLRK SIPTKIMESE GII 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 22 I HA 0.000 nan 4.170 nan 0.000 0.288 22 I C 0.000 176.113 176.117 -0.006 0.000 1.063 22 I CA 0.000 61.305 61.300 0.008 0.000 1.566 22 I CB 0.000 38.011 38.000 0.018 0.000 1.214 23 T N 2.243 116.785 114.554 -0.020 0.000 2.952 23 T HA 0.521 4.871 4.350 -0.001 0.000 0.286 23 T C -0.431 174.223 174.700 -0.077 0.000 1.024 23 T CA -0.604 61.469 62.100 -0.046 0.000 1.029 23 T CB 2.076 70.911 68.868 -0.056 0.000 1.094 23 T HN 0.675 nan 8.240 nan 0.000 0.515 24 E N 1.259 121.406 120.200 -0.088 0.000 2.174 24 E HA 0.213 4.563 4.350 -0.001 0.000 0.282 24 E C -0.751 175.733 176.600 -0.194 0.000 0.992 24 E CA -0.733 55.601 56.400 -0.111 0.000 0.803 24 E CB 0.600 30.261 29.700 -0.064 0.000 1.090 24 E HN 0.604 nan 8.360 nan 0.000 0.396 25 N N 3.549 122.052 118.700 -0.328 0.000 2.621 25 N HA 0.031 4.771 4.740 -0.001 0.000 0.237 25 N C 0.491 175.829 175.510 -0.286 0.000 0.997 25 N CA -0.053 52.701 53.050 -0.493 0.000 0.918 25 N CB 1.236 38.989 38.487 -1.224 0.000 1.122 25 N HN 0.632 nan 8.380 nan 0.000 0.510 26 T N -0.720 113.751 114.554 -0.140 0.000 2.962 26 T HA -0.157 4.192 4.350 -0.001 0.000 0.270 26 T C 1.827 176.548 174.700 0.035 0.000 1.088 26 T CA 1.477 63.557 62.100 -0.034 0.000 1.127 26 T CB -0.197 68.656 68.868 -0.026 0.000 0.883 26 T HN 0.378 nan 8.240 nan 0.000 0.493 27 S N -0.209 115.498 115.700 0.010 0.000 2.447 27 S HA -0.080 4.390 4.470 -0.001 0.000 0.233 27 S C 1.623 176.405 174.600 0.304 0.000 1.006 27 S CA 0.230 58.499 58.200 0.115 0.000 0.957 27 S CB -0.938 62.315 63.200 0.089 0.000 0.773 27 S HN 0.633 nan 8.310 nan 0.000 0.507 28 W N 2.878 124.263 121.300 0.142 0.000 2.421 28 W HA 0.197 4.857 4.660 -0.000 0.000 0.270 28 W C 1.925 178.632 176.519 0.313 0.000 1.233 28 W CA -0.387 57.094 57.345 0.227 0.000 1.226 28 W CB -1.274 28.362 29.460 0.294 0.000 1.121 28 W HN 0.395 nan 8.180 nan 0.000 0.579 29 N N 0.520 119.473 118.700 0.422 0.000 2.289 29 N HA -0.150 4.589 4.740 -0.001 0.000 0.184 29 N C 1.492 177.220 175.510 0.363 0.000 1.016 29 N CA 1.122 54.370 53.050 0.331 0.000 0.872 29 N CB -0.292 38.269 38.487 0.123 0.000 0.973 29 N HN 0.285 nan 8.380 nan 0.000 0.433 30 K N 0.902 121.467 120.400 0.276 0.000 2.160 30 K HA -0.103 4.217 4.320 -0.001 0.000 0.206 30 K C 1.370 178.071 176.600 0.167 0.000 1.047 30 K CA 0.874 57.273 56.287 0.186 0.000 0.930 30 K CB 0.097 32.682 32.500 0.142 0.000 0.720 30 K HN 0.178 nan 8.250 nan 0.000 0.450 31 E N -0.322 119.993 120.200 0.192 0.000 2.427 31 E HA -0.087 4.263 4.350 -0.001 0.000 0.196 31 E C 1.394 177.953 176.600 -0.068 0.000 1.028 31 E CA 0.879 57.280 56.400 0.002 0.000 0.864 31 E CB 0.070 29.685 29.700 -0.142 0.000 0.813 31 E HN 0.336 nan 8.360 nan 0.000 0.514 32 F N 0.322 120.307 119.950 0.058 0.000 2.656 32 F HA -0.002 4.525 4.527 -0.001 0.000 0.291 32 F C 2.546 178.372 175.800 0.043 0.000 1.122 32 F CA 0.565 58.603 58.000 0.063 0.000 1.427 32 F CB -0.146 38.910 39.000 0.092 0.000 1.125 32 F HN -0.053 nan 8.300 nan 0.000 0.583 33 S N 0.620 116.456 115.700 0.227 0.000 2.368 33 S HA -0.124 4.345 4.470 -0.001 0.000 0.224 33 S C 2.326 176.977 174.600 0.084 0.000 1.029 33 S CA 0.866 59.148 58.200 0.137 0.000 0.988 33 S CB -0.831 62.435 63.200 0.110 0.000 0.838 33 S HN 0.197 nan 8.310 nan 0.000 0.462 34 A N 2.490 125.346 122.820 0.059 0.000 1.859 34 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 34 A C 2.122 179.718 177.584 0.019 0.000 1.198 34 A CA 1.731 53.783 52.037 0.024 0.000 0.629 34 A CB -0.792 18.207 19.000 -0.001 0.000 0.830 34 A HN 0.619 nan 8.150 nan 0.000 0.446 35 E N -0.799 119.409 120.200 0.014 0.000 2.494 35 E HA 0.291 4.640 4.350 -0.001 0.000 0.193 35 E C 0.768 177.392 176.600 0.039 0.000 1.074 35 E CA 0.593 56.999 56.400 0.009 0.000 0.867 35 E CB -0.366 29.322 29.700 -0.020 0.000 0.924 35 E HN 0.849 nan 8.360 nan 0.000 0.502 36 A N 0.500 123.358 122.820 0.064 0.000 2.783 36 A HA -0.189 4.131 4.320 -0.001 0.000 0.292 36 A C 0.459 178.103 177.584 0.100 0.000 1.495 36 A CA 0.544 52.626 52.037 0.075 0.000 0.787 36 A CB -2.241 16.787 19.000 0.047 0.000 1.017 36 A HN 0.107 nan 8.150 nan 0.000 0.516 37 V N 0.214 120.224 119.914 0.160 0.000 2.546 37 V HA 0.212 4.332 4.120 -0.001 0.000 0.284 37 V C 0.704 176.933 176.094 0.224 0.000 1.050 37 V CA -0.007 62.409 62.300 0.194 0.000 0.981 37 V CB 1.405 33.367 31.823 0.232 0.000 0.990 37 V HN 0.610 nan 8.190 nan 0.000 0.474 38 N N 3.249 122.024 118.700 0.125 0.000 2.462 38 N HA 0.654 5.394 4.740 -0.001 0.000 0.242 38 N C 0.143 175.663 175.510 0.017 0.000 1.010 38 N CA -0.017 53.064 53.050 0.052 0.000 0.939 38 N CB 1.312 39.810 38.487 0.019 0.000 1.127 38 N HN 0.955 nan 8.380 nan 0.000 0.509 39 G N 0.149 108.939 108.800 -0.016 0.000 2.489 39 G HA2 0.528 4.488 3.960 -0.001 0.000 0.305 39 G HA3 0.528 4.488 3.960 -0.001 0.000 0.305 39 G C -1.982 172.810 174.900 -0.180 0.000 1.311 39 G CA -0.377 44.650 45.100 -0.122 0.000 0.813 39 G HN 0.379 nan 8.290 nan 0.000 0.480 40 V N -0.409 119.373 119.914 -0.219 0.000 3.012 40 V HA 0.835 4.954 4.120 -0.001 0.000 0.307 40 V C -1.915 174.312 176.094 0.222 0.000 1.166 40 V CA -0.995 61.292 62.300 -0.021 0.000 0.974 40 V CB 1.931 33.727 31.823 -0.044 0.000 1.040 40 V HN 0.984 nan 8.190 nan 0.000 0.428 41 F N 5.375 125.536 119.950 0.352 0.000 2.507 41 F HA 0.811 5.338 4.527 -0.001 0.000 0.325 41 F C -0.914 175.128 175.800 0.403 0.000 1.116 41 F CA -0.621 57.648 58.000 0.449 0.000 0.930 41 F CB 2.052 41.356 39.000 0.507 0.000 1.146 41 F HN 0.392 nan 8.300 nan 0.000 0.447 42 V N 6.922 126.764 119.914 -0.121 0.000 2.448 42 V HA 0.489 4.609 4.120 -0.001 0.000 0.295 42 V C -1.086 174.760 176.094 -0.414 0.000 1.025 42 V CA -0.723 61.513 62.300 -0.107 0.000 0.859 42 V CB 1.574 33.428 31.823 0.052 0.000 0.988 42 V HN 0.617 nan 8.190 nan 0.000 0.431 43 L N 5.855 126.972 121.223 -0.175 0.000 2.381 43 L HA 0.792 5.131 4.340 -0.001 0.000 0.274 43 L C -0.837 176.140 176.870 0.179 0.000 0.988 43 L CA 0.189 55.003 54.840 -0.043 0.000 0.824 43 L CB 1.590 43.631 42.059 -0.029 0.000 1.263 43 L HN 0.778 nan 8.230 nan 0.000 0.410 44 c N 3.999 122.741 118.600 0.237 0.000 2.396 44 c HA 0.544 5.113 4.570 -0.001 0.000 0.321 44 c C -0.301 173.947 174.090 0.263 0.000 1.233 44 c CA -1.084 55.385 56.329 0.233 0.000 1.440 44 c CB 1.307 43.938 42.510 0.203 0.000 2.110 44 c HN 0.827 nan 8.230 nan 0.000 0.473 45 K N 2.288 122.797 120.400 0.182 0.000 2.234 45 K HA 0.484 4.804 4.320 -0.001 0.000 0.277 45 K C 0.621 177.191 176.600 -0.049 0.000 1.038 45 K CA 0.107 56.402 56.287 0.013 0.000 0.888 45 K CB 0.518 33.068 32.500 0.082 0.000 1.091 45 K HN 0.904 nan 8.250 nan 0.000 0.467 46 S N 1.003 116.611 115.700 -0.152 0.000 1.467 46 S HA -0.251 4.219 4.470 -0.001 0.000 0.243 46 S C -0.076 174.587 174.600 0.106 0.000 0.713 46 S CA 1.589 59.750 58.200 -0.065 0.000 1.248 46 S CB -1.604 61.563 63.200 -0.054 0.000 1.485 46 S HN 0.995 nan 8.310 nan 0.000 0.508 47 S N -0.088 115.675 115.700 0.105 0.000 2.643 47 S HA 0.656 5.125 4.470 -0.001 0.000 0.270 47 S C 0.424 175.009 174.600 -0.025 0.000 1.166 47 S CA 0.347 58.559 58.200 0.020 0.000 0.815 47 S CB 1.344 64.529 63.200 -0.025 0.000 1.139 47 S HN 1.022 nan 8.310 nan 0.000 0.472 48 S N -0.118 115.496 115.700 -0.143 0.000 2.607 48 S HA 0.155 4.625 4.470 -0.001 0.000 0.224 48 S C 0.836 175.410 174.600 -0.043 0.000 0.969 48 S CA -0.035 58.106 58.200 -0.099 0.000 0.927 48 S CB -0.597 62.511 63.200 -0.154 0.000 0.772 48 S HN 0.648 nan 8.310 nan 0.000 0.533 49 K N 1.426 121.807 120.400 -0.031 0.000 2.458 49 K HA 0.204 4.524 4.320 -0.001 0.000 0.194 49 K C -0.443 176.160 176.600 0.004 0.000 1.024 49 K CA 0.057 56.335 56.287 -0.015 0.000 1.108 49 K CB 0.220 32.710 32.500 -0.017 0.000 0.846 49 K HN 0.275 nan 8.250 nan 0.000 0.518 50 S N 0.809 116.521 115.700 0.020 0.000 2.312 50 S HA 0.236 4.706 4.470 -0.001 0.000 0.173 50 S C -0.787 173.852 174.600 0.065 0.000 1.488 50 S CA -0.777 57.446 58.200 0.039 0.000 1.239 50 S CB 0.628 63.854 63.200 0.044 0.000 1.215 50 S HN 0.110 nan 8.310 nan 0.000 0.438 51 c N 2.039 120.673 118.600 0.056 0.000 2.707 51 c HA 0.996 5.566 4.570 -0.001 0.000 0.313 51 c C 0.419 174.550 174.090 0.068 0.000 1.209 51 c CA -0.518 55.858 56.329 0.080 0.000 1.635 51 c CB 1.123 43.671 42.510 0.064 0.000 2.206 51 c HN 0.875 nan 8.230 nan 0.000 0.485 52 A N 1.349 124.235 122.820 0.110 0.000 2.435 52 A HA 0.946 5.265 4.320 -0.001 0.000 0.304 52 A C -0.588 177.103 177.584 0.178 0.000 1.064 52 A CA -0.307 51.756 52.037 0.043 0.000 0.727 52 A CB 1.870 20.840 19.000 -0.050 0.000 1.284 52 A HN 0.909 nan 8.150 nan 0.000 0.415 53 T N -0.451 114.155 114.554 0.086 0.000 2.821 53 T HA 0.361 4.711 4.350 -0.001 0.000 0.306 53 T C 0.314 175.135 174.700 0.201 0.000 1.313 53 T CA 0.012 62.290 62.100 0.296 0.000 1.012 53 T CB 1.143 70.116 68.868 0.175 0.000 1.298 53 T HN 0.851 nan 8.240 nan 0.000 0.502 54 N N 1.421 120.354 118.700 0.389 0.000 2.424 54 N HA 0.064 4.804 4.740 -0.001 0.000 0.178 54 N C -0.252 175.276 175.510 0.029 0.000 1.060 54 N CA 0.401 53.588 53.050 0.228 0.000 0.901 54 N CB 0.291 38.946 38.487 0.279 0.000 0.979 54 N HN 0.613 nan 8.380 nan 0.000 0.451 55 D N 0.100 120.512 120.400 0.021 0.000 2.323 55 D HA 0.217 4.857 4.640 -0.001 0.000 0.242 55 D C 0.797 177.100 176.300 0.004 0.000 1.347 55 D CA -0.433 53.552 54.000 -0.026 0.000 0.988 55 D CB 0.881 41.630 40.800 -0.086 0.000 1.314 55 D HN -0.090 nan 8.370 nan 0.000 0.564 56 L N 2.254 123.477 121.223 0.001 0.000 2.046 56 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 56 L C 2.552 179.428 176.870 0.011 0.000 1.077 56 L CA 1.629 56.474 54.840 0.009 0.000 0.747 56 L CB -0.355 41.703 42.059 -0.002 0.000 0.896 56 L HN 0.472 nan 8.230 nan 0.000 0.432 57 A N 0.271 123.092 122.820 0.002 0.000 1.842 57 A HA -0.312 4.008 4.320 -0.001 0.000 0.217 57 A C 2.392 179.986 177.584 0.017 0.000 1.206 57 A CA 2.241 54.281 52.037 0.004 0.000 0.630 57 A CB -0.767 18.231 19.000 -0.003 0.000 0.839 57 A HN 0.336 nan 8.150 nan 0.000 0.447 58 R N -0.561 119.950 120.500 0.019 0.000 2.127 58 R HA -0.124 4.216 4.340 -0.001 0.000 0.238 58 R C 2.227 178.574 176.300 0.079 0.000 1.134 58 R CA 1.378 57.508 56.100 0.050 0.000 0.975 58 R CB -0.429 29.882 30.300 0.018 0.000 0.865 58 R HN 0.507 nan 8.270 nan 0.000 0.447 59 A N -0.640 122.219 122.820 0.064 0.000 1.978 59 A HA -0.116 4.204 4.320 -0.001 0.000 0.220 59 A C 1.954 179.595 177.584 0.096 0.000 1.170 59 A CA 1.922 54.012 52.037 0.088 0.000 0.636 59 A CB -0.182 18.866 19.000 0.079 0.000 0.810 59 A HN 0.346 nan 8.150 nan 0.000 0.448 60 S N -1.300 114.440 115.700 0.066 0.000 2.540 60 S HA 0.144 4.614 4.470 -0.001 0.000 0.218 60 S C 0.698 175.318 174.600 0.033 0.000 0.977 60 S CA -0.273 57.958 58.200 0.051 0.000 0.918 60 S CB -0.052 63.164 63.200 0.026 0.000 0.806 60 S HN 0.601 nan 8.310 nan 0.000 0.496 61 K N 2.396 122.816 120.400 0.034 0.000 2.326 61 K HA 0.097 4.416 4.320 -0.001 0.000 0.275 61 K C -0.529 176.002 176.600 -0.114 0.000 1.018 61 K CA 0.099 56.343 56.287 -0.073 0.000 0.962 61 K CB 0.456 32.895 32.500 -0.101 0.000 0.953 61 K HN 0.162 nan 8.250 nan 0.000 0.475 62 E N 3.018 123.069 120.200 -0.249 0.000 2.156 62 E HA 0.205 4.554 4.350 -0.001 0.000 0.279 62 E C -1.255 175.173 176.600 -0.287 0.000 0.965 62 E CA -0.573 55.758 56.400 -0.114 0.000 0.789 62 E CB 1.038 30.716 29.700 -0.037 0.000 1.098 62 E HN 0.413 nan 8.360 nan 0.000 0.397 63 Y N 0.703 121.134 120.300 0.218 0.000 2.602 63 Y HA 0.318 4.867 4.550 -0.001 0.000 0.342 63 Y C 0.216 176.332 175.900 0.360 0.000 1.029 63 Y CA -1.142 57.101 58.100 0.238 0.000 1.080 63 Y CB 1.125 39.678 38.460 0.155 0.000 1.284 63 Y HN 0.338 nan 8.280 nan 0.000 0.485 64 L N 4.279 125.793 121.223 0.484 0.000 2.540 64 L HA 0.008 4.348 4.340 -0.001 0.000 0.276 64 L C -1.432 175.779 176.870 0.568 0.000 1.212 64 L CA -0.943 54.135 54.840 0.397 0.000 0.893 64 L CB 0.628 42.860 42.059 0.288 0.000 1.138 64 L HN 0.519 nan 8.230 nan 0.000 0.491 65 P HA -0.051 nan 4.420 nan 0.000 0.231 65 P C 0.795 178.209 177.300 0.190 0.000 1.168 65 P CA 1.049 64.263 63.100 0.188 0.000 0.779 65 P CB 0.251 32.053 31.700 0.169 0.000 0.844 66 A N 0.327 123.350 122.820 0.339 0.000 5.481 66 A HA -0.320 4.000 4.320 -0.001 0.000 0.318 66 A C 1.958 179.749 177.584 0.345 0.000 1.837 66 A CA 2.130 54.375 52.037 0.345 0.000 0.717 66 A CB -2.392 16.804 19.000 0.327 0.000 1.349 66 A HN 0.194 nan 8.150 nan 0.000 0.388 67 S N 0.347 116.200 115.700 0.254 0.000 2.547 67 S HA -0.022 4.448 4.470 -0.001 0.000 0.235 67 S C 1.870 176.465 174.600 -0.008 0.000 0.980 67 S CA 1.965 60.241 58.200 0.126 0.000 0.941 67 S CB -0.790 62.489 63.200 0.131 0.000 0.763 67 S HN 1.533 nan 8.310 nan 0.000 0.532 68 T N -0.603 113.940 114.554 -0.017 0.000 2.962 68 T HA 0.012 4.361 4.350 -0.001 0.000 0.270 68 T C 0.658 175.283 174.700 -0.126 0.000 1.088 68 T CA 0.216 62.246 62.100 -0.117 0.000 1.127 68 T CB -0.507 68.173 68.868 -0.314 0.000 0.883 68 T HN 0.230 nan 8.240 nan 0.000 0.493 72 P HA -0.126 nan 4.420 nan 0.000 0.217 72 P C 1.017 178.076 177.300 -0.401 0.000 1.150 72 P CA 1.808 64.720 63.100 -0.313 0.000 0.832 72 P CB -0.250 31.006 31.700 -0.740 0.000 0.787 73 N N -0.014 118.214 118.700 -0.787 0.000 2.104 73 N HA -0.151 4.589 4.740 -0.001 0.000 0.190 73 N C 1.868 177.323 175.510 -0.091 0.000 1.024 73 N CA 1.126 53.899 53.050 -0.463 0.000 0.853 73 N CB -0.214 37.949 38.487 -0.541 0.000 1.008 73 N HN -0.008 nan 8.380 nan 0.000 0.424 74 A N 0.927 123.751 122.820 0.006 0.000 1.898 74 A HA -0.077 4.243 4.320 -0.001 0.000 0.216 74 A C 2.079 179.673 177.584 0.016 0.000 1.181 74 A CA 0.880 52.991 52.037 0.123 0.000 0.620 74 A CB -0.533 18.564 19.000 0.162 0.000 0.819 74 A HN 0.309 nan 8.150 nan 0.000 0.442 75 I N -0.335 120.229 120.570 -0.010 0.000 2.226 75 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 75 I C 2.251 178.340 176.117 -0.047 0.000 1.100 75 I CA 1.303 62.607 61.300 0.007 0.000 1.374 75 I CB -0.292 37.743 38.000 0.059 0.000 1.057 75 I HN 0.287 nan 8.210 nan 0.000 0.413 76 I N 0.595 121.103 120.570 -0.103 0.000 2.286 76 I HA -0.207 3.962 4.170 -0.001 0.000 0.248 76 I C 2.672 178.644 176.117 -0.241 0.000 1.115 76 I CA 1.500 62.596 61.300 -0.341 0.000 1.392 76 I CB -0.880 36.931 38.000 -0.314 0.000 1.065 76 I HN 0.273 nan 8.210 nan 0.000 0.418 77 G N 1.120 109.852 108.800 -0.113 0.000 2.446 77 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.217 77 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.217 77 G C 1.704 176.573 174.900 -0.051 0.000 1.168 77 G CA 0.695 45.759 45.100 -0.061 0.000 0.771 77 G HN 0.276 nan 8.290 nan 0.000 0.551 78 L N -0.106 121.089 121.223 -0.046 0.000 2.056 78 L HA 0.006 4.346 4.340 -0.001 0.000 0.207 78 L C 2.942 179.783 176.870 -0.048 0.000 1.078 78 L CA 0.846 55.666 54.840 -0.034 0.000 0.749 78 L CB -0.261 41.786 42.059 -0.020 0.000 0.901 78 L HN 0.108 nan 8.230 nan 0.000 0.433 79 E N -0.130 120.015 120.200 -0.092 0.000 2.110 79 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 79 E C 2.173 178.744 176.600 -0.048 0.000 0.988 79 E CA 1.891 58.243 56.400 -0.080 0.000 0.804 79 E CB -0.242 29.339 29.700 -0.200 0.000 0.745 79 E HN 0.556 nan 8.360 nan 0.000 0.458 80 T N -3.323 111.179 114.554 -0.087 0.000 3.113 80 T HA 0.219 4.568 4.350 -0.001 0.000 0.256 80 T C 1.521 176.219 174.700 -0.003 0.000 1.131 80 T CA 0.825 62.914 62.100 -0.019 0.000 1.074 80 T CB 0.290 69.142 68.868 -0.026 0.000 0.944 80 T HN 0.232 nan 8.240 nan 0.000 0.516 81 G N 0.464 109.255 108.800 -0.015 0.000 2.179 81 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.260 81 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.260 81 G C 0.899 175.793 174.900 -0.010 0.000 0.977 81 G CA 0.247 45.341 45.100 -0.010 0.000 0.641 81 G HN 0.508 nan 8.290 nan 0.000 0.533 82 V N 0.388 120.297 119.914 -0.008 0.000 2.407 82 V HA 0.067 4.187 4.120 -0.001 0.000 0.248 82 V C 1.677 177.771 176.094 -0.000 0.000 1.055 82 V CA 1.924 64.225 62.300 0.001 0.000 1.049 82 V CB -0.175 31.653 31.823 0.008 0.000 0.662 82 V HN 0.511 nan 8.190 nan 0.000 0.455 83 I N 0.460 121.030 120.570 0.000 0.000 2.331 83 I HA 0.176 4.345 4.170 -0.001 0.000 0.292 83 I C 1.276 177.375 176.117 -0.030 0.000 0.998 83 I CA -0.005 61.296 61.300 0.003 0.000 1.267 83 I CB 1.405 39.442 38.000 0.062 0.000 1.386 83 I HN 0.034 nan 8.210 nan 0.000 0.476 84 K N 5.566 125.927 120.400 -0.065 0.000 2.025 84 K HA -0.113 4.207 4.320 -0.001 0.000 0.207 84 K C 0.279 176.852 176.600 -0.046 0.000 1.049 84 K CA 1.569 57.824 56.287 -0.054 0.000 0.933 84 K CB 0.235 32.697 32.500 -0.065 0.000 0.714 84 K HN 0.891 nan 8.250 nan 0.000 0.438 85 N N -2.168 116.497 118.700 -0.057 0.000 3.441 85 N HA -0.091 4.649 4.740 -0.001 0.000 0.313 85 N C -0.072 175.382 175.510 -0.095 0.000 1.526 85 N CA -0.374 52.634 53.050 -0.071 0.000 0.871 85 N CB 0.349 38.792 38.487 -0.074 0.000 1.779 85 N HN 0.070 nan 8.380 nan 0.000 0.529 86 E N -1.610 118.478 120.200 -0.187 0.000 2.268 86 E HA -0.177 4.173 4.350 -0.001 0.000 0.195 86 E C 0.046 176.521 176.600 -0.209 0.000 0.995 86 E CA 1.125 57.386 56.400 -0.231 0.000 0.836 86 E CB -0.417 29.061 29.700 -0.369 0.000 0.763 86 E HN 0.511 nan 8.360 nan 0.000 0.491 87 H N 0.501 119.567 119.070 -0.006 0.000 2.529 87 H HA 0.179 4.734 4.556 -0.001 0.000 0.277 87 H C 0.102 175.395 175.328 -0.058 0.000 1.004 87 H CA -0.132 55.906 56.048 -0.016 0.000 1.167 87 H CB -0.037 29.715 29.762 -0.016 0.000 1.445 87 H HN 0.271 nan 8.280 nan 0.000 0.554 88 Q N 1.340 121.126 119.800 -0.024 0.000 2.300 88 Q HA 0.151 4.490 4.340 -0.001 0.000 0.280 88 Q C -0.646 175.184 176.000 -0.283 0.000 1.033 88 Q CA -0.029 55.654 55.803 -0.200 0.000 0.903 88 Q CB 0.646 29.174 28.738 -0.351 0.000 1.195 88 Q HN 0.006 nan 8.270 nan 0.000 0.386 89 V N 5.757 125.500 119.914 -0.284 0.000 2.427 89 V HA 0.296 4.416 4.120 -0.001 0.000 0.286 89 V C -0.693 175.197 176.094 -0.341 0.000 1.034 89 V CA -0.448 61.741 62.300 -0.186 0.000 0.893 89 V CB 0.903 32.694 31.823 -0.054 0.000 0.982 89 V HN 0.623 nan 8.190 nan 0.000 0.452 90 F N 4.046 124.001 119.950 0.009 0.000 2.350 90 F HA 0.456 4.982 4.527 -0.001 0.000 0.365 90 F C 0.709 176.543 175.800 0.057 0.000 1.122 90 F CA -0.586 57.417 58.000 0.005 0.000 1.139 90 F CB 0.690 39.666 39.000 -0.039 0.000 1.220 90 F HN 0.310 nan 8.300 nan 0.000 0.499 91 K N 2.475 122.975 120.400 0.167 0.000 2.249 91 K HA 0.103 4.423 4.320 -0.001 0.000 0.280 91 K C -0.732 176.023 176.600 0.260 0.000 1.033 91 K CA -0.667 55.723 56.287 0.171 0.000 0.946 91 K CB 0.935 33.489 32.500 0.089 0.000 1.005 91 K HN 0.552 nan 8.250 nan 0.000 0.469 92 W N 4.762 126.109 121.300 0.078 0.000 2.311 92 W HA 0.044 4.707 4.660 0.005 0.000 0.310 92 W C 0.292 176.847 176.519 0.060 0.000 1.274 92 W CA -0.853 56.539 57.345 0.079 0.000 1.215 92 W CB 0.410 29.921 29.460 0.086 0.000 1.227 92 W HN 0.688 nan 8.180 nan 0.000 0.523 93 D N 2.735 123.014 120.400 -0.201 0.000 2.363 93 D HA 0.081 4.720 4.640 -0.001 0.000 0.226 93 D C 1.689 177.557 176.300 -0.719 0.000 1.020 93 D CA 0.667 54.466 54.000 -0.334 0.000 0.892 93 D CB -0.325 40.387 40.800 -0.147 0.000 0.900 93 D HN 0.728 nan 8.370 nan 0.000 0.531 94 G N -0.314 107.446 108.800 -1.734 0.000 2.176 94 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.253 94 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.253 94 G C 0.134 174.448 174.900 -0.978 0.000 0.979 94 G CA 0.133 44.147 45.100 -1.810 0.000 0.641 94 G HN 0.345 nan 8.290 nan 0.000 0.530 95 K N 0.807 120.898 120.400 -0.516 0.000 2.110 95 K HA 0.556 4.875 4.320 -0.001 0.000 0.263 95 K C -2.498 174.306 176.600 0.340 0.000 0.975 95 K CA -2.432 53.846 56.287 -0.015 0.000 0.895 95 K CB 0.917 33.419 32.500 0.004 0.000 1.060 95 K HN 0.019 nan 8.250 nan 0.000 0.448 96 P HA 0.105 nan 4.420 nan 0.000 0.265 96 P C -0.397 177.081 177.300 0.297 0.000 1.193 96 P CA 0.246 63.524 63.100 0.297 0.000 0.765 96 P CB 0.532 32.334 31.700 0.169 0.000 0.823 97 R N 1.640 122.303 120.500 0.271 0.000 2.892 97 R HA 0.620 4.960 4.340 -0.001 0.000 0.265 97 R C 1.227 177.603 176.300 0.126 0.000 1.025 97 R CA -0.835 55.423 56.100 0.264 0.000 0.982 97 R CB 1.223 31.735 30.300 0.354 0.000 1.185 97 R HN 0.353 nan 8.270 nan 0.000 0.484 98 A N 1.452 124.356 122.820 0.140 0.000 1.972 98 A HA -0.005 4.315 4.320 -0.001 0.000 0.219 98 A C 0.628 178.013 177.584 -0.331 0.000 1.169 98 A CA 1.261 53.267 52.037 -0.051 0.000 0.635 98 A CB -0.071 18.959 19.000 0.050 0.000 0.810 98 A HN 0.487 nan 8.150 nan 0.000 0.446 99 M N -1.849 117.354 119.600 -0.663 0.000 2.393 99 M HA 0.286 4.765 4.480 -0.001 0.000 0.316 99 M C 0.485 176.484 176.300 -0.501 0.000 1.087 99 M CA -0.571 54.249 55.300 -0.800 0.000 0.937 99 M CB 2.234 33.880 32.600 -1.589 0.000 1.668 99 M HN 0.078 nan 8.290 nan 0.000 0.438 100 K N 1.577 121.777 120.400 -0.332 0.000 2.147 100 K HA -0.116 4.204 4.320 -0.001 0.000 0.205 100 K C 1.444 177.907 176.600 -0.229 0.000 1.049 100 K CA 1.959 58.108 56.287 -0.230 0.000 0.936 100 K CB 0.194 32.599 32.500 -0.159 0.000 0.722 100 K HN 0.647 nan 8.250 nan 0.000 0.446 101 Q N -1.114 118.535 119.800 -0.251 0.000 2.364 101 Q HA -0.138 4.201 4.340 -0.001 0.000 0.207 101 Q C 0.851 176.880 176.000 0.048 0.000 0.970 101 Q CA 0.898 56.633 55.803 -0.113 0.000 0.888 101 Q CB -0.014 28.680 28.738 -0.073 0.000 0.951 101 Q HN 0.468 nan 8.270 nan 0.000 0.469 102 W N 0.907 122.114 121.300 -0.156 0.000 3.197 102 W HA 0.129 4.788 4.660 -0.002 0.000 0.274 102 W C 0.245 176.516 176.519 -0.415 0.000 1.297 102 W CA -0.269 56.966 57.345 -0.184 0.000 1.662 102 W CB 0.061 29.461 29.460 -0.099 0.000 1.106 102 W HN 0.071 nan 8.180 nan 0.000 0.663 103 E N 2.009 121.941 120.200 -0.447 0.000 2.148 103 E HA 0.187 4.537 4.350 -0.001 0.000 0.308 103 E C 0.344 176.224 176.600 -1.199 0.000 1.278 103 E CA 0.063 55.630 56.400 -1.389 0.000 1.368 103 E CB -0.299 28.660 29.700 -1.235 0.000 1.229 103 E HN 0.189 nan 8.360 nan 0.000 0.494 104 R N -0.417 119.707 120.500 -0.627 0.000 2.765 104 R HA 0.265 4.605 4.340 -0.001 0.000 0.277 104 R C -1.581 174.784 176.300 0.108 0.000 1.028 104 R CA -1.095 54.950 56.100 -0.092 0.000 0.860 104 R CB 0.446 30.711 30.300 -0.058 0.000 1.270 104 R HN -0.146 nan 8.270 nan 0.000 0.484 105 D N 1.046 121.561 120.400 0.191 0.000 2.414 105 D HA 0.379 5.019 4.640 -0.001 0.000 0.242 105 D C -0.298 176.089 176.300 0.145 0.000 1.129 105 D CA 0.333 54.445 54.000 0.188 0.000 0.885 105 D CB 0.762 41.656 40.800 0.156 0.000 1.198 105 D HN 0.315 nan 8.370 nan 0.000 0.437 106 L N 0.812 122.143 121.223 0.180 0.000 2.409 106 L HA 0.380 4.720 4.340 -0.001 0.000 0.262 106 L C 0.743 177.766 176.870 0.255 0.000 0.992 106 L CA -0.894 54.051 54.840 0.174 0.000 0.817 106 L CB 2.227 44.366 42.059 0.134 0.000 1.350 106 L HN 0.385 nan 8.230 nan 0.000 0.411 107 T N -1.648 113.031 114.554 0.207 0.000 2.770 107 T HA 0.229 4.579 4.350 -0.001 0.000 0.281 107 T C 0.845 175.727 174.700 0.304 0.000 0.981 107 T CA -0.544 61.698 62.100 0.237 0.000 0.955 107 T CB 0.923 69.888 68.868 0.162 0.000 1.060 107 T HN 0.477 nan 8.240 nan 0.000 0.531 108 L N 0.191 121.605 121.223 0.318 0.000 2.046 108 L HA 0.088 4.427 4.340 -0.001 0.000 0.208 108 L C 2.902 179.868 176.870 0.160 0.000 1.077 108 L CA 1.754 56.760 54.840 0.276 0.000 0.747 108 L CB -0.889 41.323 42.059 0.254 0.000 0.896 108 L HN 0.822 nan 8.230 nan 0.000 0.432 109 R N -0.694 119.887 120.500 0.136 0.000 2.081 109 R HA -0.119 4.221 4.340 -0.001 0.000 0.235 109 R C 2.187 178.543 176.300 0.092 0.000 1.131 109 R CA 1.416 57.576 56.100 0.100 0.000 0.960 109 R CB -0.842 29.508 30.300 0.083 0.000 0.856 109 R HN 0.530 nan 8.270 nan 0.000 0.436 110 G N 0.124 108.985 108.800 0.100 0.000 2.446 110 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.217 110 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.217 110 G C 1.540 176.489 174.900 0.082 0.000 1.168 110 G CA 0.908 46.063 45.100 0.091 0.000 0.771 110 G HN 0.501 nan 8.290 nan 0.000 0.551 111 A N 0.588 123.449 122.820 0.069 0.000 1.902 111 A HA 0.033 4.353 4.320 -0.001 0.000 0.217 111 A C 2.431 180.088 177.584 0.121 0.000 1.181 111 A CA 1.388 53.441 52.037 0.028 0.000 0.623 111 A CB -0.349 18.553 19.000 -0.163 0.000 0.818 111 A HN 0.395 nan 8.150 nan 0.000 0.443 112 I N -0.668 119.990 120.570 0.147 0.000 2.202 112 I HA -0.250 3.919 4.170 -0.001 0.000 0.242 112 I C 2.717 178.846 176.117 0.020 0.000 1.091 112 I CA 1.197 62.519 61.300 0.037 0.000 1.368 112 I CB -0.321 37.702 38.000 0.039 0.000 1.058 112 I HN 0.387 nan 8.210 nan 0.000 0.410 113 Q N 0.163 119.996 119.800 0.055 0.000 2.172 113 Q HA -0.100 4.240 4.340 -0.001 0.000 0.200 113 Q C 2.137 178.192 176.000 0.092 0.000 0.964 113 Q CA 1.637 57.480 55.803 0.065 0.000 0.855 113 Q CB -0.105 28.670 28.738 0.061 0.000 0.918 113 Q HN 0.582 nan 8.270 nan 0.000 0.444 114 V N -2.556 117.426 119.914 0.114 0.000 3.649 114 V HA 0.193 4.313 4.120 -0.001 0.000 0.275 114 V C 0.769 177.023 176.094 0.266 0.000 1.281 114 V CA 0.472 62.889 62.300 0.196 0.000 1.143 114 V CB 0.088 32.056 31.823 0.242 0.000 0.892 114 V HN 0.247 nan 8.190 nan 0.000 0.441 115 S N 0.760 116.529 115.700 0.116 0.000 3.628 115 S HA -0.214 4.256 4.470 -0.001 0.000 0.373 115 S C 0.574 175.086 174.600 -0.148 0.000 0.968 115 S CA 0.462 58.690 58.200 0.046 0.000 1.215 115 S CB -1.583 61.709 63.200 0.154 0.000 0.912 115 S HN 2.228 nan 8.310 nan 0.000 0.495 116 A N 2.405 124.958 122.820 -0.446 0.000 2.899 116 A HA 0.491 4.811 4.320 -0.001 0.000 0.287 116 A C 1.502 178.593 177.584 -0.822 0.000 1.715 116 A CA 0.226 51.531 52.037 -1.220 0.000 1.393 116 A CB -0.086 18.496 19.000 -0.697 0.000 1.070 116 A HN 0.933 nan 8.150 nan 0.000 0.587 117 V N 3.669 122.968 119.914 -1.025 0.000 2.250 117 V HA -0.229 3.890 4.120 -0.001 0.000 0.250 117 V C 0.006 175.994 176.094 -0.178 0.000 1.060 117 V CA 2.775 64.856 62.300 -0.364 0.000 1.030 117 V CB -1.413 30.268 31.823 -0.236 0.000 0.643 117 V HN 0.678 nan 8.190 nan 0.000 0.445 118 P HA -0.116 nan 4.420 nan 0.000 0.216 118 P C 1.909 179.178 177.300 -0.051 0.000 1.150 118 P CA 1.395 64.462 63.100 -0.055 0.000 0.837 118 P CB -0.172 31.543 31.700 0.025 0.000 0.786 119 V N -1.073 118.746 119.914 -0.158 0.000 2.287 119 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 119 V C 2.369 178.263 176.094 -0.334 0.000 1.053 119 V CA 1.850 63.985 62.300 -0.275 0.000 1.027 119 V CB -1.453 30.058 31.823 -0.520 0.000 0.646 119 V HN -0.051 nan 8.190 nan 0.000 0.447 120 F N -0.067 119.770 119.950 -0.189 0.000 2.325 120 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 120 F C 2.542 178.397 175.800 0.091 0.000 1.090 120 F CA 1.135 59.071 58.000 -0.106 0.000 1.392 120 F CB -0.371 38.536 39.000 -0.155 0.000 1.053 120 F HN 0.148 nan 8.300 nan 0.000 0.521 121 Q N -0.334 119.652 119.800 0.311 0.000 2.084 121 Q HA -0.276 4.064 4.340 -0.001 0.000 0.202 121 Q C 2.155 178.269 176.000 0.190 0.000 0.978 121 Q CA 1.648 57.638 55.803 0.312 0.000 0.844 121 Q CB -0.289 28.543 28.738 0.155 0.000 0.898 121 Q HN 0.290 nan 8.270 nan 0.000 0.426 122 Q N 1.026 120.886 119.800 0.100 0.000 2.084 122 Q HA -0.125 4.214 4.340 -0.001 0.000 0.202 122 Q C 1.735 177.775 176.000 0.067 0.000 0.978 122 Q CA 1.400 57.248 55.803 0.075 0.000 0.844 122 Q CB -0.207 28.565 28.738 0.057 0.000 0.898 122 Q HN 0.413 nan 8.270 nan 0.000 0.426 123 I N 0.189 120.768 120.570 0.014 0.000 2.163 123 I HA -0.337 3.832 4.170 -0.001 0.000 0.243 123 I C 2.231 178.396 176.117 0.080 0.000 1.085 123 I CA 1.169 62.470 61.300 0.001 0.000 1.347 123 I CB -0.590 37.323 38.000 -0.144 0.000 1.044 123 I HN 0.317 nan 8.210 nan 0.000 0.408 124 A N 0.831 123.746 122.820 0.158 0.000 1.883 124 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 124 A C 2.378 180.092 177.584 0.217 0.000 1.186 124 A CA 1.836 54.023 52.037 0.251 0.000 0.624 124 A CB -0.668 18.597 19.000 0.442 0.000 0.822 124 A HN 0.332 nan 8.150 nan 0.000 0.444 125 R N -0.434 120.175 120.500 0.182 0.000 2.091 125 R HA -0.150 4.190 4.340 -0.001 0.000 0.238 125 R C 2.167 178.529 176.300 0.103 0.000 1.136 125 R CA 1.739 57.920 56.100 0.136 0.000 0.959 125 R CB -0.333 30.032 30.300 0.109 0.000 0.856 125 R HN 0.701 nan 8.270 nan 0.000 0.437 126 E N -0.026 120.226 120.200 0.087 0.000 2.107 126 E HA -0.119 4.230 4.350 -0.001 0.000 0.191 126 E C 2.049 178.688 176.600 0.065 0.000 0.982 126 E CA 1.042 57.481 56.400 0.065 0.000 0.809 126 E CB 0.086 29.816 29.700 0.051 0.000 0.756 126 E HN 0.089 nan 8.360 nan 0.000 0.459 127 V N 0.604 120.563 119.914 0.076 0.000 2.287 127 V HA -0.146 3.974 4.120 -0.001 0.000 0.248 127 V C 1.204 177.351 176.094 0.088 0.000 1.053 127 V CA 1.437 63.782 62.300 0.074 0.000 1.027 127 V CB -1.185 30.686 31.823 0.080 0.000 0.646 127 V HN 0.543 nan 8.190 nan 0.000 0.447 128 G N -0.567 108.298 108.800 0.109 0.000 2.755 128 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.686 128 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.686 128 G C 0.388 175.340 174.900 0.086 0.000 1.427 128 G CA 0.261 45.419 45.100 0.096 0.000 0.873 128 G HN 0.429 nan 8.290 nan 0.000 0.580 129 E N -0.499 119.738 120.200 0.061 0.000 2.085 129 E HA -0.142 4.208 4.350 -0.001 0.000 0.194 129 E C 2.541 179.141 176.600 -0.000 0.000 0.994 129 E CA 2.131 58.541 56.400 0.016 0.000 0.801 129 E CB -0.109 29.592 29.700 0.001 0.000 0.743 129 E HN 0.523 nan 8.360 nan 0.000 0.453 130 V N 0.859 120.780 119.914 0.011 0.000 2.307 130 V HA -0.211 3.908 4.120 -0.001 0.000 0.245 130 V C 2.490 178.589 176.094 0.008 0.000 1.045 130 V CA 2.038 64.337 62.300 -0.002 0.000 1.024 130 V CB -0.514 31.309 31.823 0.001 0.000 0.651 130 V HN 0.253 nan 8.190 nan 0.000 0.449 131 R N -0.949 119.580 120.500 0.049 0.000 2.092 131 R HA -0.140 4.200 4.340 -0.001 0.000 0.231 131 R C 2.259 178.652 176.300 0.154 0.000 1.119 131 R CA 1.719 57.885 56.100 0.110 0.000 0.970 131 R CB -0.381 30.011 30.300 0.154 0.000 0.864 131 R HN 0.388 nan 8.270 nan 0.000 0.440 132 M N 0.919 120.580 119.600 0.102 0.000 2.067 132 M HA -0.202 4.277 4.480 -0.001 0.000 0.260 132 M C 2.188 178.497 176.300 0.016 0.000 1.069 132 M CA 1.786 57.142 55.300 0.093 0.000 1.117 132 M CB -0.240 32.409 32.600 0.083 0.000 1.334 132 M HN -0.089 nan 8.290 nan 0.000 0.407 133 Q N 0.172 119.946 119.800 -0.044 0.000 2.112 133 Q HA -0.251 4.088 4.340 -0.001 0.000 0.206 133 Q C 2.066 178.018 176.000 -0.080 0.000 0.987 133 Q CA 2.429 58.188 55.803 -0.073 0.000 0.858 133 Q CB -0.314 28.377 28.738 -0.078 0.000 0.905 133 Q HN 0.603 nan 8.270 nan 0.000 0.420 134 K N -1.342 118.996 120.400 -0.104 0.000 2.026 134 K HA -0.189 4.131 4.320 -0.001 0.000 0.208 134 K C 1.839 178.236 176.600 -0.338 0.000 1.048 134 K CA 1.533 57.692 56.287 -0.214 0.000 0.929 134 K CB -0.245 32.082 32.500 -0.288 0.000 0.713 134 K HN 0.316 nan 8.250 nan 0.000 0.439 135 Y N 0.798 120.939 120.300 -0.265 0.000 2.263 135 Y HA -0.102 4.448 4.550 -0.000 0.000 0.292 135 Y C 1.995 177.514 175.900 -0.634 0.000 1.130 135 Y CA 0.930 58.694 58.100 -0.560 0.000 1.179 135 Y CB 0.095 38.203 38.460 -0.586 0.000 0.998 135 Y HN 0.011 nan 8.280 nan 0.000 0.532 136 L N -0.056 121.074 121.223 -0.155 0.000 2.141 136 L HA -0.211 4.129 4.340 -0.001 0.000 0.209 136 L C 2.392 179.296 176.870 0.056 0.000 1.094 136 L CA 1.386 56.227 54.840 0.001 0.000 0.763 136 L CB -0.433 41.680 42.059 0.090 0.000 0.908 136 L HN 0.180 nan 8.230 nan 0.000 0.437 137 K N 0.921 121.305 120.400 -0.028 0.000 2.026 137 K HA -0.187 4.133 4.320 -0.001 0.000 0.208 137 K C 2.115 178.727 176.600 0.020 0.000 1.048 137 K CA 1.382 57.668 56.287 -0.002 0.000 0.929 137 K CB 0.078 32.549 32.500 -0.048 0.000 0.713 137 K HN 0.103 nan 8.250 nan 0.000 0.439 138 K N -0.265 120.098 120.400 -0.061 0.000 2.103 138 K HA -0.120 4.200 4.320 -0.001 0.000 0.207 138 K C 1.833 178.600 176.600 0.279 0.000 1.048 138 K CA 1.599 57.901 56.287 0.025 0.000 0.930 138 K CB -0.151 32.300 32.500 -0.083 0.000 0.716 138 K HN 0.246 nan 8.250 nan 0.000 0.444 139 F N 1.084 121.137 119.950 0.172 0.000 2.802 139 F HA -0.011 4.516 4.527 -0.001 0.000 0.300 139 F C 0.375 176.326 175.800 0.251 0.000 1.168 139 F CA -0.407 57.753 58.000 0.266 0.000 1.433 139 F CB 0.036 39.251 39.000 0.357 0.000 1.115 139 F HN -0.120 nan 8.300 nan 0.000 0.582 140 S N -0.009 115.893 115.700 0.337 0.000 3.628 140 S HA -0.309 4.161 4.470 -0.001 0.000 0.373 140 S C -0.432 174.301 174.600 0.221 0.000 0.968 140 S CA 0.108 58.439 58.200 0.217 0.000 1.215 140 S CB -2.353 60.935 63.200 0.147 0.000 0.912 140 S HN 0.475 nan 8.310 nan 0.000 0.495 141 Y N 2.333 122.708 120.300 0.125 0.000 2.595 141 Y HA 0.459 5.009 4.550 -0.000 0.000 0.347 141 Y C 1.168 177.104 175.900 0.060 0.000 1.025 141 Y CA 1.119 59.254 58.100 0.058 0.000 1.295 141 Y CB -0.111 38.388 38.460 0.064 0.000 1.147 141 Y HN 0.782 nan 8.280 nan 0.000 0.515 142 G N 4.443 113.167 108.800 -0.128 0.000 2.552 142 G HA2 -0.434 3.526 3.960 -0.001 0.000 0.265 142 G HA3 -0.434 3.526 3.960 -0.001 0.000 0.265 142 G C 0.646 175.570 174.900 0.040 0.000 1.234 142 G CA 0.345 45.411 45.100 -0.057 0.000 0.944 142 G HN 0.890 nan 8.290 nan 0.000 0.568 143 N N 1.048 119.784 118.700 0.060 0.000 2.461 143 N HA 0.011 4.751 4.740 -0.001 0.000 0.188 143 N C 1.190 176.737 175.510 0.061 0.000 1.134 143 N CA 1.390 54.471 53.050 0.052 0.000 0.878 143 N CB -0.189 38.323 38.487 0.041 0.000 0.972 143 N HN 1.040 nan 8.380 nan 0.000 0.456 144 Q N -1.486 118.376 119.800 0.103 0.000 2.461 144 Q HA -0.237 4.103 4.340 -0.001 0.000 0.264 144 Q C -0.867 175.140 176.000 0.012 0.000 1.085 144 Q CA 0.802 56.655 55.803 0.083 0.000 1.006 144 Q CB -1.979 26.796 28.738 0.061 0.000 1.437 144 Q HN 0.446 nan 8.270 nan 0.000 0.514 145 N N 1.291 120.001 118.700 0.017 0.000 2.462 145 N HA 0.251 4.991 4.740 -0.001 0.000 0.242 145 N C 0.195 175.657 175.510 -0.080 0.000 1.010 145 N CA -0.403 52.633 53.050 -0.023 0.000 0.939 145 N CB 0.527 39.021 38.487 0.012 0.000 1.127 145 N HN 0.443 nan 8.380 nan 0.000 0.509 146 I N 0.645 121.073 120.570 -0.237 0.000 3.884 146 I HA 0.276 4.446 4.170 -0.001 0.000 0.330 146 I C 0.377 176.356 176.117 -0.231 0.000 1.451 146 I CA -0.624 60.354 61.300 -0.537 0.000 1.165 146 I CB -0.247 37.091 38.000 -1.104 0.000 1.097 146 I HN 0.228 nan 8.210 nan 0.000 0.404 147 S N 0.583 116.239 115.700 -0.074 0.000 2.593 147 S HA 0.640 5.109 4.470 -0.001 0.000 0.269 147 S C 1.022 175.652 174.600 0.051 0.000 1.334 147 S CA 0.333 58.525 58.200 -0.012 0.000 1.015 147 S CB 1.276 64.470 63.200 -0.011 0.000 0.912 147 S HN 0.881 nan 8.310 nan 0.000 0.541 148 G N -0.136 108.694 108.800 0.049 0.000 2.183 148 G HA2 0.420 4.380 3.960 -0.001 0.000 0.168 148 G HA3 0.420 4.380 3.960 -0.001 0.000 0.168 148 G C 0.740 175.668 174.900 0.047 0.000 1.008 148 G CA -0.049 45.079 45.100 0.047 0.000 0.677 148 G HN 2.461 nan 8.290 nan 0.000 0.498 149 G N -1.193 107.653 108.800 0.076 0.000 2.911 149 G HA2 0.202 4.162 3.960 -0.001 0.000 0.686 149 G HA3 0.202 4.162 3.960 -0.001 0.000 0.686 149 G C 0.446 175.462 174.900 0.193 0.000 1.136 149 G CA -0.049 45.101 45.100 0.082 0.000 0.764 149 G HN 1.353 nan 8.290 nan 0.000 0.626 150 I N 0.634 121.331 120.570 0.211 0.000 2.614 150 I HA 0.029 4.199 4.170 -0.001 0.000 0.258 150 I C 1.901 178.260 176.117 0.402 0.000 1.189 150 I CA 2.188 63.712 61.300 0.375 0.000 1.462 150 I CB 0.062 38.210 38.000 0.247 0.000 1.092 150 I HN 0.616 nan 8.210 nan 0.000 0.442 151 D N -0.439 120.044 120.400 0.138 0.000 2.424 151 D HA 0.024 4.663 4.640 -0.001 0.000 0.220 151 D C 0.952 176.957 176.300 -0.492 0.000 1.150 151 D CA 0.033 54.026 54.000 -0.012 0.000 0.831 151 D CB -0.308 40.516 40.800 0.040 0.000 0.981 151 D HN 0.564 nan 8.370 nan 0.000 0.500 152 K N -0.192 119.880 120.400 -0.546 0.000 2.614 152 K HA 0.077 4.397 4.320 -0.001 0.000 0.198 152 K C 0.798 177.023 176.600 -0.625 0.000 1.338 152 K CA -0.407 55.418 56.287 -0.770 0.000 1.066 152 K CB -1.070 31.192 32.500 -0.397 0.000 1.119 152 K HN 0.071 nan 8.250 nan 0.000 0.609 153 F N 1.163 120.922 119.950 -0.318 0.000 2.202 153 F HA -0.006 4.520 4.527 -0.000 0.000 0.301 153 F C 1.727 177.453 175.800 -0.122 0.000 1.082 153 F CA 0.665 58.583 58.000 -0.137 0.000 1.313 153 F CB -0.705 38.281 39.000 -0.023 0.000 1.024 153 F HN 0.216 nan 8.300 nan 0.000 0.495 154 W N 0.456 121.357 121.300 -0.666 0.000 3.077 154 W HA 0.377 5.037 4.660 -0.001 0.000 0.266 154 W C 0.852 177.252 176.519 -0.198 0.000 1.300 154 W CA 0.039 57.095 57.345 -0.482 0.000 1.586 154 W CB -0.653 28.256 29.460 -0.918 0.000 1.103 154 W HN 0.038 nan 8.180 nan 0.000 0.652 155 L N 0.278 121.144 121.223 -0.596 0.000 2.467 155 L HA 0.306 4.646 4.340 -0.001 0.000 0.213 155 L C 1.611 178.359 176.870 -0.204 0.000 1.053 155 L CA 0.809 55.413 54.840 -0.394 0.000 0.847 155 L CB -0.021 41.676 42.059 -0.603 0.000 1.075 155 L HN -0.095 nan 8.230 nan 0.000 0.479 156 E N -0.797 119.278 120.200 -0.209 0.000 2.753 156 E HA 0.180 4.530 4.350 -0.001 0.000 0.218 156 E C 0.611 177.176 176.600 -0.058 0.000 0.956 156 E CA -0.014 56.320 56.400 -0.109 0.000 1.244 156 E CB 1.217 30.845 29.700 -0.121 0.000 1.114 156 E HN 0.329 nan 8.360 nan 0.000 0.530 157 G N 0.453 109.229 108.800 -0.040 0.000 2.849 157 G HA2 0.078 4.038 3.960 -0.001 0.000 0.174 157 G HA3 0.078 4.038 3.960 -0.001 0.000 0.174 157 G C 0.536 175.474 174.900 0.062 0.000 1.370 157 G CA -0.083 45.033 45.100 0.027 0.000 1.040 157 G HN -0.100 nan 8.290 nan 0.000 0.582 158 Q N -0.776 119.077 119.800 0.089 0.000 2.282 158 Q HA 0.236 4.576 4.340 -0.001 0.000 0.206 158 Q C 0.279 176.341 176.000 0.103 0.000 0.878 158 Q CA -0.513 55.336 55.803 0.075 0.000 0.944 158 Q CB 0.340 29.106 28.738 0.047 0.000 1.100 158 Q HN 0.252 nan 8.270 nan 0.000 0.509 159 L N 2.108 123.429 121.223 0.163 0.000 2.426 159 L HA 0.196 4.535 4.340 -0.001 0.000 0.271 159 L C -0.480 176.503 176.870 0.189 0.000 1.169 159 L CA 0.624 55.583 54.840 0.198 0.000 0.836 159 L CB 0.399 42.644 42.059 0.310 0.000 1.112 159 L HN -0.068 nan 8.230 nan 0.000 0.465 160 R N 6.122 126.725 120.500 0.172 0.000 2.584 160 R HA 0.583 4.922 4.340 -0.001 0.000 0.276 160 R C -1.467 174.910 176.300 0.129 0.000 1.046 160 R CA -0.633 55.565 56.100 0.163 0.000 0.906 160 R CB 1.803 32.155 30.300 0.086 0.000 1.215 160 R HN 0.794 nan 8.270 nan 0.000 0.449 161 I N 0.560 121.232 120.570 0.170 0.000 2.802 161 I HA 0.364 4.534 4.170 -0.001 0.000 0.298 161 I C -0.242 176.044 176.117 0.281 0.000 1.176 161 I CA -0.431 60.904 61.300 0.058 0.000 1.025 161 I CB 2.432 40.273 38.000 -0.264 0.000 1.243 161 I HN 0.805 nan 8.210 nan 0.000 0.424 162 S N 4.888 120.707 115.700 0.199 0.000 2.672 162 S HA 0.593 5.063 4.470 -0.001 0.000 0.276 162 S C 0.998 175.829 174.600 0.386 0.000 1.207 162 S CA 0.045 58.422 58.200 0.296 0.000 1.002 162 S CB 1.773 65.058 63.200 0.142 0.000 0.998 162 S HN 0.840 nan 8.310 nan 0.000 0.542 163 A N 1.362 124.430 122.820 0.414 0.000 1.908 163 A HA -0.000 4.319 4.320 -0.001 0.000 0.218 163 A C 2.098 179.813 177.584 0.219 0.000 1.181 163 A CA 1.759 54.031 52.037 0.393 0.000 0.627 163 A CB -1.349 17.826 19.000 0.291 0.000 0.818 163 A HN 0.844 nan 8.150 nan 0.000 0.445 164 V N 0.979 120.981 119.914 0.146 0.000 2.515 164 V HA -0.212 3.908 4.120 -0.001 0.000 0.250 164 V C 2.460 178.586 176.094 0.054 0.000 1.058 164 V CA 2.036 64.387 62.300 0.085 0.000 1.064 164 V CB -0.938 30.922 31.823 0.061 0.000 0.675 164 V HN 0.675 nan 8.190 nan 0.000 0.461 165 N N -0.022 118.706 118.700 0.047 0.000 2.188 165 N HA -0.157 4.583 4.740 -0.001 0.000 0.184 165 N C 1.927 177.425 175.510 -0.019 0.000 1.018 165 N CA 1.277 54.321 53.050 -0.010 0.000 0.858 165 N CB -0.078 38.369 38.487 -0.067 0.000 0.989 165 N HN 0.509 nan 8.380 nan 0.000 0.426 166 Q N 0.038 119.838 119.800 0.000 0.000 2.084 166 Q HA -0.058 4.282 4.340 -0.001 0.000 0.202 166 Q C 2.104 178.154 176.000 0.083 0.000 0.978 166 Q CA 0.975 56.786 55.803 0.014 0.000 0.844 166 Q CB -0.218 28.513 28.738 -0.012 0.000 0.898 166 Q HN 0.241 nan 8.270 nan 0.000 0.426 167 V N 1.593 121.540 119.914 0.054 0.000 2.407 167 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 167 V C 1.997 178.025 176.094 -0.112 0.000 1.055 167 V CA 1.900 64.199 62.300 -0.001 0.000 1.049 167 V CB -0.479 31.356 31.823 0.019 0.000 0.662 167 V HN 0.376 nan 8.190 nan 0.000 0.455 168 E N -0.516 119.645 120.200 -0.065 0.000 2.051 168 E HA -0.245 4.105 4.350 -0.001 0.000 0.192 168 E C 2.025 178.572 176.600 -0.088 0.000 0.991 168 E CA 1.668 58.007 56.400 -0.103 0.000 0.799 168 E CB -0.293 29.385 29.700 -0.037 0.000 0.748 168 E HN 0.651 nan 8.360 nan 0.000 0.449 169 F N 1.460 121.329 119.950 -0.135 0.000 2.102 169 F HA -0.174 4.352 4.527 -0.001 0.000 0.298 169 F C 1.895 177.606 175.800 -0.150 0.000 1.105 169 F CA 1.283 59.215 58.000 -0.114 0.000 1.239 169 F CB -0.011 38.964 39.000 -0.041 0.000 0.991 169 F HN -0.094 nan 8.300 nan 0.000 0.474 170 L N 0.253 121.374 121.223 -0.170 0.000 2.141 170 L HA -0.190 4.150 4.340 -0.001 0.000 0.209 170 L C 2.505 179.140 176.870 -0.391 0.000 1.094 170 L CA 1.754 56.474 54.840 -0.201 0.000 0.763 170 L CB -0.902 41.238 42.059 0.135 0.000 0.908 170 L HN 0.318 nan 8.230 nan 0.000 0.437 171 E N 0.316 120.147 120.200 -0.615 0.000 2.047 171 E HA -0.198 4.152 4.350 -0.001 0.000 0.191 171 E C 2.192 178.512 176.600 -0.468 0.000 0.987 171 E CA 1.577 57.446 56.400 -0.884 0.000 0.799 171 E CB 0.089 29.076 29.700 -1.188 0.000 0.752 171 E HN 0.379 nan 8.360 nan 0.000 0.449 172 S N 1.030 116.485 115.700 -0.409 0.000 2.374 172 S HA -0.204 4.266 4.470 -0.001 0.000 0.227 172 S C 1.883 176.257 174.600 -0.377 0.000 1.037 172 S CA 1.300 59.299 58.200 -0.334 0.000 1.024 172 S CB -0.408 62.619 63.200 -0.290 0.000 0.861 172 S HN 0.312 nan 8.310 nan 0.000 0.456 173 L N 0.687 121.606 121.223 -0.507 0.000 2.027 173 L HA -0.041 4.298 4.340 -0.001 0.000 0.206 173 L C 2.048 178.681 176.870 -0.394 0.000 1.074 173 L CA 1.711 56.272 54.840 -0.464 0.000 0.745 173 L CB -0.996 40.751 42.059 -0.520 0.000 0.898 173 L HN 0.327 nan 8.230 nan 0.000 0.433 174 Y N 0.179 120.077 120.300 -0.670 0.000 2.114 174 Y HA -0.258 4.292 4.550 -0.001 0.000 0.282 174 Y C 2.064 177.726 175.900 -0.396 0.000 1.165 174 Y CA 2.215 59.873 58.100 -0.738 0.000 1.148 174 Y CB -0.383 37.567 38.460 -0.849 0.000 0.972 174 Y HN 0.221 nan 8.280 nan 0.000 0.504 175 L N 0.715 121.758 121.223 -0.301 0.000 2.610 175 L HA -0.081 4.259 4.340 -0.001 0.000 0.232 175 L C 0.230 176.952 176.870 -0.248 0.000 1.149 175 L CA 0.726 55.401 54.840 -0.276 0.000 0.872 175 L CB -0.548 41.426 42.059 -0.140 0.000 0.992 175 L HN 0.327 nan 8.230 nan 0.000 0.447 176 N N 0.254 118.801 118.700 -0.255 0.000 2.747 176 N HA -0.202 4.538 4.740 -0.001 0.000 0.249 176 N C 0.471 175.893 175.510 -0.145 0.000 1.107 176 N CA 0.858 53.795 53.050 -0.190 0.000 0.707 176 N CB -1.202 37.190 38.487 -0.157 0.000 1.054 176 N HN 0.479 nan 8.380 nan 0.000 0.555 177 K N 0.046 120.351 120.400 -0.159 0.000 2.372 177 K HA 0.252 4.571 4.320 -0.001 0.000 0.200 177 K C 0.848 177.396 176.600 -0.087 0.000 1.022 177 K CA -0.015 56.206 56.287 -0.110 0.000 1.125 177 K CB 0.577 33.010 32.500 -0.113 0.000 0.855 177 K HN 0.208 nan 8.250 nan 0.000 0.524 178 L N 1.564 122.709 121.223 -0.130 0.000 2.464 178 L HA 0.045 4.385 4.340 -0.001 0.000 0.264 178 L C 0.561 177.482 176.870 0.084 0.000 1.199 178 L CA -0.209 54.585 54.840 -0.077 0.000 0.818 178 L CB 0.921 42.797 42.059 -0.306 0.000 1.102 178 L HN 0.064 nan 8.230 nan 0.000 0.473 179 S N 1.254 117.115 115.700 0.269 0.000 3.919 179 S HA 0.593 5.062 4.470 -0.001 0.000 0.245 179 S C -0.113 174.697 174.600 0.350 0.000 1.344 179 S CA -0.586 57.767 58.200 0.255 0.000 0.896 179 S CB -0.214 63.109 63.200 0.204 0.000 1.557 179 S HN 0.661 nan 8.310 nan 0.000 0.468 180 A N 1.772 124.728 122.820 0.226 0.000 2.610 180 A HA 0.787 5.107 4.320 -0.001 0.000 0.291 180 A C 0.047 177.684 177.584 0.087 0.000 1.086 180 A CA -0.852 51.303 52.037 0.195 0.000 0.677 180 A CB 0.447 19.569 19.000 0.203 0.000 1.278 180 A HN 0.860 nan 8.150 nan 0.000 0.414 181 S N 0.366 116.103 115.700 0.062 0.000 2.573 181 S HA 0.169 4.639 4.470 -0.001 0.000 0.277 181 S C 0.964 175.564 174.600 -0.000 0.000 1.346 181 S CA 0.561 58.776 58.200 0.025 0.000 1.034 181 S CB 0.849 64.059 63.200 0.017 0.000 0.879 181 S HN 0.925 nan 8.310 nan 0.000 0.528 182 K N 1.363 121.754 120.400 -0.015 0.000 2.097 182 K HA -0.157 4.162 4.320 -0.001 0.000 0.206 182 K C 1.986 178.565 176.600 -0.034 0.000 1.049 182 K CA 1.674 57.939 56.287 -0.036 0.000 0.933 182 K CB -0.238 32.237 32.500 -0.042 0.000 0.717 182 K HN 0.817 nan 8.250 nan 0.000 0.442 183 E N 0.268 120.454 120.200 -0.023 0.000 2.058 183 E HA -0.202 4.147 4.350 -0.001 0.000 0.194 183 E C 1.853 178.439 176.600 -0.023 0.000 0.997 183 E CA 1.384 57.770 56.400 -0.023 0.000 0.801 183 E CB -0.044 29.645 29.700 -0.019 0.000 0.746 183 E HN 0.345 nan 8.360 nan 0.000 0.450 184 N N 0.692 119.382 118.700 -0.017 0.000 2.166 184 N HA -0.152 4.587 4.740 -0.001 0.000 0.186 184 N C 1.744 177.242 175.510 -0.020 0.000 1.019 184 N CA 0.991 54.032 53.050 -0.015 0.000 0.856 184 N CB -0.162 38.322 38.487 -0.006 0.000 0.993 184 N HN 0.276 nan 8.380 nan 0.000 0.426 185 Q N 0.232 120.012 119.800 -0.034 0.000 2.119 185 Q HA 0.008 4.348 4.340 -0.001 0.000 0.201 185 Q C 2.091 178.072 176.000 -0.032 0.000 0.972 185 Q CA 0.769 56.537 55.803 -0.058 0.000 0.847 185 Q CB -0.054 28.623 28.738 -0.102 0.000 0.903 185 Q HN 0.353 nan 8.270 nan 0.000 0.433 186 L N 0.105 121.313 121.223 -0.026 0.000 2.109 186 L HA -0.158 4.182 4.340 -0.001 0.000 0.207 186 L C 2.226 179.110 176.870 0.024 0.000 1.086 186 L CA 0.758 55.597 54.840 -0.002 0.000 0.760 186 L CB -0.283 41.768 42.059 -0.014 0.000 0.910 186 L HN 0.233 nan 8.230 nan 0.000 0.437 187 I N -0.825 119.748 120.570 0.004 0.000 2.163 187 I HA -0.306 3.864 4.170 -0.001 0.000 0.243 187 I C 2.407 178.545 176.117 0.035 0.000 1.085 187 I CA 1.302 62.605 61.300 0.006 0.000 1.347 187 I CB -0.371 37.618 38.000 -0.018 0.000 1.044 187 I HN 0.017 nan 8.210 nan 0.000 0.408 188 V N 0.646 120.581 119.914 0.035 0.000 2.427 188 V HA -0.254 3.866 4.120 -0.001 0.000 0.248 188 V C 2.419 178.569 176.094 0.094 0.000 1.051 188 V CA 1.654 63.985 62.300 0.052 0.000 1.048 188 V CB -0.707 31.132 31.823 0.028 0.000 0.666 188 V HN 0.372 nan 8.190 nan 0.000 0.456 189 K N -0.026 120.449 120.400 0.125 0.000 2.032 189 K HA -0.273 4.046 4.320 -0.001 0.000 0.209 189 K C 2.257 179.023 176.600 0.277 0.000 1.048 189 K CA 2.038 58.472 56.287 0.244 0.000 0.927 189 K CB -0.215 32.423 32.500 0.230 0.000 0.712 189 K HN 0.519 nan 8.250 nan 0.000 0.441 190 E N 0.350 120.650 120.200 0.166 0.000 2.110 190 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 190 E C 1.782 178.412 176.600 0.051 0.000 0.988 190 E CA 0.891 57.353 56.400 0.103 0.000 0.804 190 E CB -0.011 29.730 29.700 0.069 0.000 0.745 190 E HN 0.337 nan 8.360 nan 0.000 0.458 191 A N 0.383 123.241 122.820 0.063 0.000 2.125 191 A HA -0.093 4.227 4.320 -0.001 0.000 0.219 191 A C 1.884 179.483 177.584 0.025 0.000 1.156 191 A CA 0.790 52.857 52.037 0.049 0.000 0.671 191 A CB -0.248 18.792 19.000 0.066 0.000 0.794 191 A HN 0.277 nan 8.150 nan 0.000 0.459 192 L N -0.242 120.998 121.223 0.027 0.000 2.607 192 L HA 0.110 4.450 4.340 -0.001 0.000 0.228 192 L C 0.049 176.829 176.870 -0.151 0.000 1.123 192 L CA -0.407 54.418 54.840 -0.024 0.000 0.890 192 L CB 0.254 42.306 42.059 -0.012 0.000 1.103 192 L HN 0.024 nan 8.230 nan 0.000 0.468 193 V N 1.082 120.845 119.914 -0.251 0.000 2.540 193 V HA -0.072 4.048 4.120 -0.001 0.000 0.297 193 V C 1.437 177.424 176.094 -0.178 0.000 1.024 193 V CA 1.328 63.384 62.300 -0.406 0.000 1.105 193 V CB 0.802 32.419 31.823 -0.344 0.000 0.938 193 V HN 0.513 nan 8.190 nan 0.000 0.482 194 T N 0.500 114.970 114.554 -0.141 0.000 2.986 194 T HA 0.289 4.639 4.350 -0.001 0.000 0.264 194 T C 0.219 174.924 174.700 0.009 0.000 0.964 194 T CA -0.083 62.005 62.100 -0.018 0.000 0.895 194 T CB 0.397 69.311 68.868 0.077 0.000 1.163 194 T HN 0.638 nan 8.240 nan 0.000 0.517 195 E N 0.190 120.382 120.200 -0.012 0.000 2.321 195 E HA 0.621 4.971 4.350 -0.001 0.000 0.281 195 E C -2.004 174.617 176.600 0.035 0.000 0.910 195 E CA -0.832 55.597 56.400 0.048 0.000 0.770 195 E CB 2.034 31.814 29.700 0.132 0.000 1.225 195 E HN 0.367 nan 8.360 nan 0.000 0.417 196 A N 2.519 125.373 122.820 0.056 0.000 2.422 196 A HA 0.952 5.271 4.320 -0.001 0.000 0.302 196 A C -1.336 176.303 177.584 0.092 0.000 1.041 196 A CA 0.065 52.136 52.037 0.057 0.000 0.708 196 A CB 1.773 20.782 19.000 0.014 0.000 1.257 196 A HN 0.686 nan 8.150 nan 0.000 0.414 197 A N 2.355 125.248 122.820 0.122 0.000 2.609 197 A HA 0.846 5.165 4.320 -0.001 0.000 0.291 197 A C -2.527 175.120 177.584 0.105 0.000 1.096 197 A CA -1.178 50.924 52.037 0.108 0.000 0.684 197 A CB 0.275 19.354 19.000 0.131 0.000 1.282 197 A HN 0.426 nan 8.150 nan 0.000 0.412 198 P HA -0.081 nan 4.420 nan 0.000 0.216 198 P C 0.336 177.691 177.300 0.092 0.000 1.150 198 P CA 1.522 64.665 63.100 0.072 0.000 0.837 198 P CB 0.306 32.038 31.700 0.055 0.000 0.786 199 E N -2.929 117.344 120.200 0.121 0.000 2.869 199 E HA 0.215 4.565 4.350 -0.001 0.000 0.207 199 E C -0.913 175.826 176.600 0.231 0.000 0.986 199 E CA -0.278 56.206 56.400 0.140 0.000 1.131 199 E CB 0.255 30.024 29.700 0.116 0.000 1.098 199 E HN 0.213 nan 8.360 nan 0.000 0.459 200 Y N 0.638 120.971 120.300 0.055 0.000 2.348 200 Y HA 0.418 4.968 4.550 -0.001 0.000 0.321 200 Y C -2.097 173.836 175.900 0.055 0.000 1.163 200 Y CA -1.170 56.966 58.100 0.059 0.000 1.070 200 Y CB 1.298 39.781 38.460 0.039 0.000 1.250 200 Y HN 0.047 nan 8.280 nan 0.000 0.425 201 L N 6.793 127.850 121.223 -0.276 0.000 2.505 201 L HA 0.786 5.126 4.340 -0.001 0.000 0.266 201 L C -1.912 174.813 176.870 -0.242 0.000 0.954 201 L CA -0.628 54.122 54.840 -0.151 0.000 0.852 201 L CB 2.050 44.110 42.059 0.001 0.000 1.282 201 L HN 0.407 nan 8.230 nan 0.000 0.403 202 V N 4.180 123.968 119.914 -0.210 0.000 2.555 202 V HA 0.551 4.671 4.120 -0.001 0.000 0.302 202 V C -0.541 175.376 176.094 -0.294 0.000 1.038 202 V CA -0.604 61.585 62.300 -0.185 0.000 0.887 202 V CB 1.702 33.505 31.823 -0.033 0.000 0.991 202 V HN 0.674 nan 8.190 nan 0.000 0.434 203 H N 2.905 121.623 119.070 -0.587 0.000 2.489 203 H HA 0.728 5.283 4.556 -0.001 0.000 0.343 203 H C -0.288 174.677 175.328 -0.605 0.000 1.086 203 H CA -0.259 55.354 56.048 -0.725 0.000 1.198 203 H CB 2.235 31.118 29.762 -1.465 0.000 1.490 203 H HN 0.807 nan 8.280 nan 0.000 0.504 204 S N 2.765 118.339 115.700 -0.209 0.000 2.615 204 S HA 0.580 5.050 4.470 -0.001 0.000 0.269 204 S C -1.304 173.308 174.600 0.021 0.000 1.161 204 S CA -1.089 57.022 58.200 -0.149 0.000 0.817 204 S CB 3.284 66.509 63.200 0.042 0.000 1.131 204 S HN 0.516 nan 8.310 nan 0.000 0.467 205 K N 1.086 121.531 120.400 0.075 0.000 2.565 205 K HA 0.583 4.902 4.320 -0.001 0.000 0.251 205 K C -0.540 176.278 176.600 0.364 0.000 0.956 205 K CA -0.007 56.383 56.287 0.171 0.000 0.809 205 K CB 1.866 34.390 32.500 0.039 0.000 1.267 205 K HN 1.034 nan 8.250 nan 0.000 0.438 206 T N -0.177 114.618 114.554 0.402 0.000 2.847 206 T HA 0.858 5.207 4.350 -0.001 0.000 0.279 206 T C 0.364 175.257 174.700 0.322 0.000 0.984 206 T CA -0.473 61.884 62.100 0.427 0.000 0.988 206 T CB 1.546 70.582 68.868 0.279 0.000 1.040 206 T HN 0.611 nan 8.240 nan 0.000 0.528 207 G N -0.166 108.883 108.800 0.415 0.000 2.718 207 G HA2 0.585 4.544 3.960 -0.001 0.000 0.295 207 G HA3 0.585 4.544 3.960 -0.001 0.000 0.295 207 G C -2.172 173.063 174.900 0.558 0.000 1.421 207 G CA -0.773 44.586 45.100 0.432 0.000 0.902 207 G HN 0.734 nan 8.290 nan 0.000 0.501 208 F N 1.592 121.717 119.950 0.293 0.000 2.722 208 F HA 0.447 4.974 4.527 -0.001 0.000 0.336 208 F C 0.940 176.859 175.800 0.199 0.000 1.216 208 F CA -1.007 57.130 58.000 0.228 0.000 1.065 208 F CB 1.750 40.848 39.000 0.164 0.000 1.325 208 F HN 0.555 nan 8.300 nan 0.000 0.524 209 S N 3.157 118.840 115.700 -0.028 0.000 2.436 209 S HA 0.603 5.072 4.470 -0.001 0.000 0.228 209 S C 0.906 175.223 174.600 -0.472 0.000 1.014 209 S CA 0.587 58.696 58.200 -0.152 0.000 0.950 209 S CB -0.250 62.965 63.200 0.026 0.000 0.784 209 S HN 1.889 nan 8.310 nan 0.000 0.504 210 G N 0.100 108.323 108.800 -0.962 0.000 2.346 210 G HA2 0.130 4.089 3.960 -0.001 0.000 0.294 210 G HA3 0.130 4.089 3.960 -0.001 0.000 0.294 210 G C 0.090 174.821 174.900 -0.282 0.000 1.294 210 G CA -0.200 44.396 45.100 -0.839 0.000 0.962 210 G HN 0.997 nan 8.290 nan 0.000 0.508 211 V N -1.067 118.824 119.914 -0.039 0.000 3.647 211 V HA 0.565 4.684 4.120 -0.001 0.000 0.279 211 V C 2.055 178.185 176.094 0.061 0.000 1.314 211 V CA 1.397 63.766 62.300 0.115 0.000 1.125 211 V CB -0.644 31.262 31.823 0.140 0.000 0.907 211 V HN 2.835 nan 8.190 nan 0.000 0.434 212 G N 1.905 110.715 108.800 0.016 0.000 2.627 212 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.312 212 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.312 212 G C 0.284 175.200 174.900 0.027 0.000 1.299 212 G CA 1.549 46.661 45.100 0.020 0.000 0.989 212 G HN 1.547 nan 8.290 nan 0.000 0.547 213 T N -3.629 110.943 114.554 0.030 0.000 2.910 213 T HA 0.706 5.056 4.350 -0.001 0.000 0.287 213 T C 0.982 175.701 174.700 0.033 0.000 1.050 213 T CA 0.494 62.611 62.100 0.028 0.000 1.011 213 T CB 2.141 71.022 68.868 0.022 0.000 1.195 213 T HN 0.560 nan 8.240 nan 0.000 0.540 214 E N 0.332 120.549 120.200 0.029 0.000 2.118 214 E HA -0.137 4.213 4.350 -0.001 0.000 0.195 214 E C 2.060 178.678 176.600 0.030 0.000 0.992 214 E CA 1.755 58.173 56.400 0.029 0.000 0.804 214 E CB -0.109 29.605 29.700 0.024 0.000 0.741 214 E HN 0.714 nan 8.360 nan 0.000 0.458 215 S N 0.148 115.864 115.700 0.027 0.000 2.439 215 S HA 0.000 4.470 4.470 -0.001 0.000 0.224 215 S C 0.647 175.265 174.600 0.031 0.000 1.029 215 S CA 0.257 58.472 58.200 0.026 0.000 0.946 215 S CB 0.053 63.266 63.200 0.021 0.000 0.797 215 S HN 0.157 nan 8.310 nan 0.000 0.504 216 N N 2.232 120.952 118.700 0.033 0.000 2.841 216 N HA 0.345 5.084 4.740 -0.001 0.000 0.257 216 N C -3.122 172.416 175.510 0.046 0.000 1.396 216 N CA -1.301 51.773 53.050 0.040 0.000 0.823 216 N CB 1.641 40.148 38.487 0.033 0.000 1.162 216 N HN 0.210 nan 8.380 nan 0.000 0.503 217 P HA 0.160 nan 4.420 nan 0.000 0.274 217 P C 0.588 177.929 177.300 0.068 0.000 1.256 217 P CA -0.145 62.990 63.100 0.060 0.000 0.795 217 P CB 0.700 32.435 31.700 0.058 0.000 1.038 218 G N -0.911 107.935 108.800 0.077 0.000 2.532 218 G HA2 0.501 4.461 3.960 -0.001 0.000 0.291 218 G HA3 0.501 4.461 3.960 -0.001 0.000 0.291 218 G C -1.035 173.914 174.900 0.082 0.000 1.349 218 G CA -0.476 44.670 45.100 0.077 0.000 1.038 218 G HN 0.498 nan 8.290 nan 0.000 0.518 219 V N -1.120 118.852 119.914 0.096 0.000 2.876 219 V HA 0.814 4.933 4.120 -0.001 0.000 0.312 219 V C -0.521 175.669 176.094 0.161 0.000 1.085 219 V CA -0.290 62.003 62.300 -0.012 0.000 0.945 219 V CB 1.764 33.485 31.823 -0.170 0.000 1.017 219 V HN 1.345 nan 8.190 nan 0.000 0.428 220 A N 4.936 127.793 122.820 0.062 0.000 2.386 220 A HA 0.913 5.233 4.320 -0.001 0.000 0.311 220 A C -1.740 175.966 177.584 0.203 0.000 1.068 220 A CA -0.545 51.650 52.037 0.263 0.000 0.743 220 A CB 1.171 20.296 19.000 0.209 0.000 1.258 220 A HN 0.883 nan 8.150 nan 0.000 0.429 221 W N -0.087 121.407 121.300 0.322 0.000 2.902 221 W HA 0.699 5.358 4.660 -0.001 0.000 0.346 221 W C -1.065 175.770 176.519 0.527 0.000 1.139 221 W CA -0.011 57.574 57.345 0.400 0.000 1.139 221 W CB 1.763 31.410 29.460 0.312 0.000 1.439 221 W HN 0.719 nan 8.180 nan 0.000 0.558 222 W N 3.418 125.130 121.300 0.686 0.000 3.132 222 W HA 0.573 5.233 4.660 -0.001 0.000 0.337 222 W C -1.672 175.192 176.519 0.575 0.000 1.082 222 W CA -1.491 56.152 57.345 0.497 0.000 1.242 222 W CB 0.797 30.468 29.460 0.351 0.000 1.354 222 W HN 0.347 nan 8.180 nan 0.000 0.461 223 V N 4.222 124.191 119.914 0.092 0.000 3.001 223 V HA 1.099 5.219 4.120 -0.001 0.000 0.314 223 V C -0.081 175.504 176.094 -0.848 0.000 1.099 223 V CA -0.148 61.994 62.300 -0.263 0.000 0.989 223 V CB 1.320 33.112 31.823 -0.051 0.000 1.040 223 V HN 1.357 nan 8.190 nan 0.000 0.434 224 G N 1.332 109.345 108.800 -1.312 0.000 2.344 224 G HA2 0.480 4.439 3.960 -0.001 0.000 0.282 224 G HA3 0.480 4.439 3.960 -0.001 0.000 0.282 224 G C -1.859 172.508 174.900 -0.889 0.000 1.281 224 G CA -0.057 44.368 45.100 -1.125 0.000 0.877 224 G HN 2.317 nan 8.290 nan 0.000 0.494 225 W N -0.904 120.144 121.300 -0.421 0.000 3.213 225 W HA 0.767 5.427 4.660 -0.000 0.000 0.318 225 W C -1.563 174.954 176.519 -0.004 0.000 1.248 225 W CA -1.414 55.810 57.345 -0.203 0.000 1.187 225 W CB 1.284 30.444 29.460 -0.501 0.000 1.403 225 W HN 0.591 nan 8.180 nan 0.000 0.556 226 V N 2.400 122.418 119.914 0.174 0.000 2.540 226 V HA 0.375 4.494 4.120 -0.001 0.000 0.302 226 V C -0.585 175.537 176.094 0.048 0.000 1.035 226 V CA -1.002 61.312 62.300 0.023 0.000 0.873 226 V CB 1.563 33.389 31.823 0.006 0.000 0.992 226 V HN 0.617 nan 8.190 nan 0.000 0.428 227 E N 3.797 123.983 120.200 -0.024 0.000 2.092 227 E HA 0.430 4.780 4.350 -0.001 0.000 0.271 227 E C -0.674 175.899 176.600 -0.044 0.000 0.919 227 E CA -0.535 55.876 56.400 0.018 0.000 0.760 227 E CB 2.003 31.779 29.700 0.126 0.000 1.106 227 E HN 0.475 nan 8.360 nan 0.000 0.408 228 K N 4.282 124.732 120.400 0.085 0.000 2.450 228 K HA 0.143 4.463 4.320 -0.001 0.000 0.257 228 K C -0.257 176.445 176.600 0.170 0.000 0.953 228 K CA -0.136 56.266 56.287 0.191 0.000 0.844 228 K CB 0.816 33.519 32.500 0.338 0.000 1.103 228 K HN 0.599 nan 8.250 nan 0.000 0.429 229 E N 0.262 120.553 120.200 0.151 0.000 3.304 229 E HA -0.332 4.017 4.350 -0.001 0.000 0.365 229 E C 0.185 176.835 176.600 0.082 0.000 1.512 229 E CA 2.212 58.678 56.400 0.110 0.000 1.642 229 E CB -1.095 28.669 29.700 0.106 0.000 1.738 229 E HN 0.799 nan 8.360 nan 0.000 0.483 230 T N -0.927 113.664 114.554 0.062 0.000 3.145 230 T HA 0.329 4.679 4.350 -0.001 0.000 0.255 230 T C 0.083 174.784 174.700 0.001 0.000 1.039 230 T CA 0.341 62.464 62.100 0.038 0.000 0.928 230 T CB 0.369 69.255 68.868 0.031 0.000 1.029 230 T HN 0.246 nan 8.240 nan 0.000 0.554 231 E N 0.818 121.010 120.200 -0.014 0.000 2.232 231 E HA 0.623 4.973 4.350 -0.001 0.000 0.265 231 E C -1.274 175.182 176.600 -0.242 0.000 1.001 231 E CA -1.007 55.302 56.400 -0.152 0.000 0.870 231 E CB 1.899 31.489 29.700 -0.184 0.000 1.175 231 E HN 0.090 nan 8.360 nan 0.000 0.407 232 V N 3.892 123.516 119.914 -0.484 0.000 2.709 232 V HA 0.529 4.648 4.120 -0.001 0.000 0.308 232 V C -1.754 173.852 176.094 -0.812 0.000 1.062 232 V CA -0.512 61.434 62.300 -0.590 0.000 0.901 232 V CB 1.009 32.336 31.823 -0.826 0.000 1.003 232 V HN 0.664 nan 8.190 nan 0.000 0.425 233 Y N 5.664 125.732 120.300 -0.387 0.000 2.376 233 Y HA 0.669 5.218 4.550 -0.001 0.000 0.340 233 Y C -0.411 175.306 175.900 -0.303 0.000 0.965 233 Y CA -0.700 57.266 58.100 -0.223 0.000 1.078 233 Y CB 1.825 40.280 38.460 -0.008 0.000 1.193 233 Y HN 0.554 nan 8.280 nan 0.000 0.452 234 F N 4.310 124.370 119.950 0.183 0.000 2.450 234 F HA 0.658 5.184 4.527 -0.001 0.000 0.332 234 F C -0.438 175.474 175.800 0.188 0.000 1.093 234 F CA -1.097 56.974 58.000 0.118 0.000 1.003 234 F CB 1.256 40.233 39.000 -0.038 0.000 1.151 234 F HN 0.356 nan 8.300 nan 0.000 0.474 235 F N 0.573 120.644 119.950 0.201 0.000 2.654 235 F HA 0.933 5.460 4.527 -0.001 0.000 0.308 235 F C -1.437 174.436 175.800 0.123 0.000 1.108 235 F CA -1.508 56.525 58.000 0.055 0.000 0.957 235 F CB 1.235 40.282 39.000 0.077 0.000 1.309 235 F HN 0.645 nan 8.300 nan 0.000 0.446 236 A N 2.496 125.524 122.820 0.348 0.000 2.520 236 A HA 0.826 5.145 4.320 -0.001 0.000 0.298 236 A C -2.463 175.547 177.584 0.710 0.000 1.051 236 A CA -0.608 51.706 52.037 0.463 0.000 0.690 236 A CB 1.559 20.775 19.000 0.360 0.000 1.281 236 A HN 1.295 nan 8.150 nan 0.000 0.402 237 F N 2.498 122.838 119.950 0.651 0.000 2.581 237 F HA 0.690 5.217 4.527 -0.001 0.000 0.311 237 F C -0.930 175.056 175.800 0.309 0.000 1.113 237 F CA -0.680 57.660 58.000 0.568 0.000 0.935 237 F CB 1.982 41.361 39.000 0.631 0.000 1.232 237 F HN 0.830 nan 8.300 nan 0.000 0.445 238 N N 5.429 123.694 118.700 -0.725 0.000 2.329 238 N HA 0.761 5.500 4.740 -0.001 0.000 0.282 238 N C -1.627 173.272 175.510 -1.019 0.000 1.198 238 N CA -0.817 51.678 53.050 -0.924 0.000 0.790 238 N CB 2.142 39.710 38.487 -1.531 0.000 1.579 238 N HN 0.800 nan 8.380 nan 0.000 0.475 239 M N -1.299 117.929 119.600 -0.619 0.000 2.520 239 M HA 0.568 5.047 4.480 -0.001 0.000 0.280 239 M C -1.948 174.207 176.300 -0.241 0.000 1.232 239 M CA -0.857 54.241 55.300 -0.336 0.000 0.892 239 M CB 2.059 34.659 32.600 0.000 0.000 1.728 239 M HN 0.184 nan 8.290 nan 0.000 0.475 240 D N 2.393 122.702 120.400 -0.152 0.000 2.382 240 D HA 0.593 5.233 4.640 -0.001 0.000 0.245 240 D C -1.031 175.275 176.300 0.010 0.000 1.120 240 D CA 0.298 54.256 54.000 -0.071 0.000 0.890 240 D CB 1.804 42.592 40.800 -0.019 0.000 1.201 240 D HN 0.699 nan 8.370 nan 0.000 0.433 241 I N 1.137 121.741 120.570 0.056 0.000 2.607 241 I HA 0.149 4.319 4.170 -0.001 0.000 0.290 241 I C -0.993 175.200 176.117 0.127 0.000 1.129 241 I CA -0.505 60.856 61.300 0.101 0.000 1.042 241 I CB 1.842 39.930 38.000 0.145 0.000 1.242 241 I HN 0.210 nan 8.210 nan 0.000 0.421 242 D N 4.148 124.605 120.400 0.096 0.000 2.527 242 D HA 0.165 4.805 4.640 -0.001 0.000 0.224 242 D C -0.550 175.799 176.300 0.083 0.000 1.217 242 D CA 0.002 54.056 54.000 0.090 0.000 0.819 242 D CB 0.167 41.004 40.800 0.061 0.000 1.061 242 D HN 0.347 nan 8.370 nan 0.000 0.515 243 N N 0.813 119.558 118.700 0.076 0.000 2.500 243 N HA 0.097 4.837 4.740 -0.001 0.000 0.291 243 N C 0.188 175.714 175.510 0.026 0.000 1.092 243 N CA -0.277 52.803 53.050 0.050 0.000 0.890 243 N CB 2.092 40.593 38.487 0.023 0.000 1.466 243 N HN -0.069 nan 8.380 nan 0.000 0.507 244 E N 1.199 121.424 120.200 0.042 0.000 2.273 244 E HA -0.170 4.179 4.350 -0.001 0.000 0.198 244 E C 0.972 177.511 176.600 -0.103 0.000 1.002 244 E CA 1.597 57.977 56.400 -0.034 0.000 0.828 244 E CB 0.267 29.993 29.700 0.043 0.000 0.747 244 E HN 0.724 nan 8.360 nan 0.000 0.491 245 S N 0.033 115.697 115.700 -0.061 0.000 2.507 245 S HA -0.059 4.411 4.470 -0.001 0.000 0.235 245 S C 1.445 175.989 174.600 -0.093 0.000 0.988 245 S CA 0.533 58.690 58.200 -0.072 0.000 0.944 245 S CB 0.057 63.229 63.200 -0.047 0.000 0.762 245 S HN 0.137 nan 8.310 nan 0.000 0.526 246 K N 0.369 120.712 120.400 -0.095 0.000 2.404 246 K HA 0.279 4.599 4.320 -0.001 0.000 0.194 246 K C 1.432 177.946 176.600 -0.143 0.000 1.023 246 K CA -0.158 56.071 56.287 -0.098 0.000 1.094 246 K CB -0.195 32.272 32.500 -0.056 0.000 0.841 246 K HN 0.268 nan 8.250 nan 0.000 0.523 247 L N 2.672 123.769 121.223 -0.210 0.000 2.021 247 L HA -0.160 4.179 4.340 -0.001 0.000 0.215 247 L C -1.136 175.597 176.870 -0.230 0.000 1.074 247 L CA 2.088 56.754 54.840 -0.290 0.000 0.760 247 L CB -1.089 40.716 42.059 -0.424 0.000 0.889 247 L HN 0.054 nan 8.230 nan 0.000 0.433 248 P HA -0.127 nan 4.420 nan 0.000 0.225 248 P C 1.948 179.078 177.300 -0.282 0.000 1.148 248 P CA 1.131 64.086 63.100 -0.242 0.000 0.779 248 P CB -0.116 31.457 31.700 -0.210 0.000 0.780 249 L N -0.079 121.000 121.223 -0.240 0.000 2.353 249 L HA -0.136 4.204 4.340 -0.001 0.000 0.220 249 L C 2.688 179.313 176.870 -0.408 0.000 1.133 249 L CA 1.116 55.787 54.840 -0.282 0.000 0.798 249 L CB -0.837 41.114 42.059 -0.180 0.000 0.922 249 L HN 0.060 nan 8.230 nan 0.000 0.445 250 R N 0.351 120.664 120.500 -0.312 0.000 2.189 250 R HA -0.142 4.198 4.340 -0.001 0.000 0.223 250 R C 1.760 177.721 176.300 -0.565 0.000 1.092 250 R CA 1.171 57.067 56.100 -0.340 0.000 0.989 250 R CB -0.234 30.096 30.300 0.050 0.000 0.876 250 R HN 0.343 nan 8.270 nan 0.000 0.457 251 K N 0.738 120.759 120.400 -0.631 0.000 2.244 251 K HA 0.043 4.363 4.320 -0.001 0.000 0.200 251 K C 2.315 178.503 176.600 -0.686 0.000 1.052 251 K CA 0.938 56.679 56.287 -0.910 0.000 0.980 251 K CB 0.326 32.160 32.500 -1.110 0.000 0.838 251 K HN 0.255 nan 8.250 nan 0.000 0.481 252 S N 1.479 116.851 115.700 -0.546 0.000 2.368 252 S HA -0.103 4.367 4.470 -0.001 0.000 0.224 252 S C 2.081 176.395 174.600 -0.477 0.000 1.029 252 S CA 0.785 58.722 58.200 -0.437 0.000 0.988 252 S CB -0.516 62.484 63.200 -0.335 0.000 0.838 252 S HN 0.143 nan 8.310 nan 0.000 0.462 253 I N 2.640 122.854 120.570 -0.594 0.000 2.142 253 I HA -0.067 4.103 4.170 -0.001 0.000 0.240 253 I C -0.709 174.946 176.117 -0.771 0.000 1.078 253 I CA 1.147 62.042 61.300 -0.675 0.000 1.343 253 I CB -1.305 36.224 38.000 -0.784 0.000 1.046 253 I HN 0.272 nan 8.210 nan 0.000 0.405 254 P HA -0.119 nan 4.420 nan 0.000 0.217 254 P C 1.651 178.522 177.300 -0.715 0.000 1.150 254 P CA 1.566 64.006 63.100 -1.100 0.000 0.832 254 P CB -0.188 31.100 31.700 -0.687 0.000 0.787 255 T N -0.185 114.108 114.554 -0.436 0.000 2.746 255 T HA -0.144 4.206 4.350 -0.001 0.000 0.267 255 T C 1.684 176.197 174.700 -0.311 0.000 1.039 255 T CA 1.416 63.340 62.100 -0.293 0.000 1.142 255 T CB -0.508 68.203 68.868 -0.262 0.000 0.866 255 T HN 0.235 nan 8.240 nan 0.000 0.444 256 K N 0.402 120.591 120.400 -0.353 0.000 2.097 256 K HA 0.040 4.360 4.320 -0.001 0.000 0.206 256 K C 2.181 178.604 176.600 -0.294 0.000 1.049 256 K CA 1.064 57.180 56.287 -0.285 0.000 0.933 256 K CB -0.245 32.094 32.500 -0.268 0.000 0.717 256 K HN 0.350 nan 8.250 nan 0.000 0.442 257 I N 0.681 120.989 120.570 -0.437 0.000 2.252 257 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 257 I C 2.369 178.287 176.117 -0.331 0.000 1.102 257 I CA 1.166 62.175 61.300 -0.484 0.000 1.385 257 I CB -0.164 37.337 38.000 -0.831 0.000 1.064 257 I HN 0.177 nan 8.210 nan 0.000 0.414 258 M N 0.008 119.421 119.600 -0.311 0.000 2.117 258 M HA -0.201 4.279 4.480 -0.001 0.000 0.262 258 M C 2.133 178.343 176.300 -0.149 0.000 1.065 258 M CA 1.795 56.980 55.300 -0.193 0.000 1.114 258 M CB -0.461 32.018 32.600 -0.202 0.000 1.361 258 M HN 0.189 nan 8.290 nan 0.000 0.408 259 E N 0.227 120.337 120.200 -0.151 0.000 2.072 259 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 259 E C 2.022 178.575 176.600 -0.079 0.000 0.985 259 E CA 1.657 57.990 56.400 -0.111 0.000 0.801 259 E CB -0.135 29.494 29.700 -0.118 0.000 0.750 259 E HN 0.508 nan 8.360 nan 0.000 0.452 260 S N 0.723 116.378 115.700 -0.076 0.000 2.500 260 S HA -0.110 4.359 4.470 -0.001 0.000 0.239 260 S C 1.476 176.092 174.600 0.027 0.000 0.989 260 S CA 0.786 58.975 58.200 -0.019 0.000 0.951 260 S CB 0.024 63.224 63.200 -0.000 0.000 0.759 260 S HN 0.133 nan 8.310 nan 0.000 0.523 261 E N 0.340 120.546 120.200 0.010 0.000 2.481 261 E HA 0.236 4.586 4.350 -0.001 0.000 0.198 261 E C 1.269 177.871 176.600 0.004 0.000 1.027 261 E CA 0.492 56.922 56.400 0.050 0.000 0.900 261 E CB 0.390 30.138 29.700 0.080 0.000 0.993 261 E HN 0.699 nan 8.360 nan 0.000 0.482 262 G N 1.890 110.675 108.800 -0.024 0.000 2.157 262 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.239 262 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.239 262 G C 0.333 175.205 174.900 -0.046 0.000 0.982 262 G CA -0.038 45.049 45.100 -0.022 0.000 0.650 262 G HN 0.249 nan 8.290 nan 0.000 0.527 263 I N 1.241 121.749 120.570 -0.104 0.000 2.269 263 I HA 0.661 4.831 4.170 -0.001 0.000 0.293 263 I C 0.508 176.619 176.117 -0.010 0.000 1.106 263 I CA -0.246 60.991 61.300 -0.104 0.000 1.248 263 I CB 0.414 38.215 38.000 -0.332 0.000 1.444 263 I HN 0.279 nan 8.210 nan 0.000 0.497 264 I N 0.000 120.561 120.570 -0.015 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 264 I CA 0.000 61.172 61.300 -0.214 0.000 1.566 264 I CB 0.000 37.900 38.000 -0.166 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494