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 3mmx_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRKIGIIGGT FDPPHYGHLL IANEVYHALN LEEVWFLPNQ XXXXXXXXXI DATA SEQUENCE TSVESRLQML ELATEAEEHF SICLEELSXX XXSYTYDTML QLTKKYPDVQ DATA SEQUENCE FHFIIGGDMV EYLPKWYNIE ALLDLVTFVG VARPGYKLRT PYPITTVEIP DATA SEQUENCE EFAVSSSLLR ERYKEKKTCK YLLPEKVQVY IERNGLYE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.270 176.300 -0.051 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 R N 3.296 123.753 120.500 -0.071 0.000 2.457 2 R HA 0.107 4.447 4.340 -0.000 0.000 0.335 2 R C -0.926 175.273 176.300 -0.168 0.000 1.003 2 R CA 0.467 56.504 56.100 -0.104 0.000 1.003 2 R CB -0.036 30.198 30.300 -0.109 0.000 0.950 2 R HN 0.199 nan 8.270 nan 0.000 0.428 3 K N 4.065 124.383 120.400 -0.138 0.000 2.284 3 K HA 0.260 4.580 4.320 -0.000 0.000 0.287 3 K C -0.159 176.293 176.600 -0.246 0.000 1.081 3 K CA -0.005 56.190 56.287 -0.153 0.000 0.910 3 K CB 0.807 33.193 32.500 -0.190 0.000 1.088 3 K HN 0.325 nan 8.250 nan 0.000 0.478 4 I N 2.236 122.614 120.570 -0.320 0.000 2.465 4 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 4 I C 0.663 176.627 176.117 -0.255 0.000 1.014 4 I CA -0.677 60.354 61.300 -0.447 0.000 1.093 4 I CB 1.701 39.129 38.000 -0.954 0.000 1.267 4 I HN 0.630 nan 8.210 nan 0.000 0.431 5 G N 6.464 115.140 108.800 -0.206 0.000 2.420 5 G HA2 0.607 4.567 3.960 -0.000 0.000 0.284 5 G HA3 0.607 4.567 3.960 -0.000 0.000 0.284 5 G C -0.489 174.327 174.900 -0.141 0.000 1.177 5 G CA -0.344 44.696 45.100 -0.101 0.000 0.841 5 G HN 0.388 nan 8.290 nan 0.000 0.527 6 I N 1.893 122.393 120.570 -0.117 0.000 2.436 6 I HA 0.413 4.583 4.170 -0.000 0.000 0.289 6 I C -0.523 175.365 176.117 -0.380 0.000 1.010 6 I CA -0.711 60.481 61.300 -0.180 0.000 1.098 6 I CB 1.692 39.621 38.000 -0.117 0.000 1.266 6 I HN 0.379 nan 8.210 nan 0.000 0.434 7 I N 5.042 125.403 120.570 -0.348 0.000 2.439 7 I HA 0.591 4.761 4.170 -0.000 0.000 0.283 7 I C 0.079 176.141 176.117 -0.092 0.000 1.023 7 I CA -0.192 60.913 61.300 -0.327 0.000 1.100 7 I CB 1.508 39.261 38.000 -0.412 0.000 1.238 7 I HN 0.639 nan 8.210 nan 0.000 0.445 8 G N 4.165 112.899 108.800 -0.109 0.000 2.477 8 G HA2 0.790 4.750 3.960 -0.000 0.000 0.304 8 G HA3 0.790 4.750 3.960 -0.000 0.000 0.304 8 G C -0.389 174.428 174.900 -0.138 0.000 1.175 8 G CA -0.174 44.950 45.100 0.040 0.000 0.907 8 G HN 1.006 nan 8.290 nan 0.000 0.509 9 G N -1.522 107.115 108.800 -0.272 0.000 2.316 9 G HA2 0.479 4.439 3.960 -0.000 0.000 0.296 9 G HA3 0.479 4.439 3.960 -0.000 0.000 0.296 9 G C 0.591 175.186 174.900 -0.509 0.000 1.399 9 G CA 0.797 45.514 45.100 -0.637 0.000 0.833 9 G HN 1.190 nan 8.290 nan 0.000 0.565 10 T N -2.476 111.869 114.554 -0.349 0.000 2.904 10 T HA 0.126 4.476 4.350 -0.000 0.000 0.267 10 T C 1.354 176.054 174.700 -0.001 0.000 1.059 10 T CA 1.598 63.638 62.100 -0.100 0.000 1.137 10 T CB -0.426 68.425 68.868 -0.029 0.000 0.879 10 T HN 1.440 nan 8.240 nan 0.000 0.467 11 F N 1.585 121.522 119.950 -0.021 0.000 2.969 11 F HA -0.116 4.411 4.527 0.000 0.000 0.273 11 F C 0.112 175.924 175.800 0.021 0.000 0.986 11 F CA 0.404 58.359 58.000 -0.074 0.000 0.926 11 F CB -2.079 36.808 39.000 -0.187 0.000 0.887 11 F HN 0.308 nan 8.300 nan 0.000 0.816 12 D N 0.794 121.298 120.400 0.173 0.000 2.739 12 D HA 0.296 4.936 4.640 -0.000 0.000 0.335 12 D C -2.558 173.823 176.300 0.136 0.000 1.216 12 D CA -1.755 52.366 54.000 0.202 0.000 0.808 12 D CB 1.055 41.951 40.800 0.161 0.000 1.121 12 D HN 0.031 nan 8.370 nan 0.000 0.499 13 P HA 0.482 nan 4.420 nan 0.000 0.286 13 P C -2.898 174.554 177.300 0.252 0.000 1.292 13 P CA -1.878 61.365 63.100 0.238 0.000 0.842 13 P CB 1.046 32.903 31.700 0.261 0.000 1.207 14 P HA 0.185 nan 4.420 nan 0.000 0.274 14 P C -0.764 176.647 177.300 0.184 0.000 1.231 14 P CA 0.583 63.825 63.100 0.237 0.000 0.790 14 P CB 0.201 31.924 31.700 0.039 0.000 0.951 15 H N -2.125 117.168 119.070 0.372 0.000 2.942 15 H HA 0.335 4.891 4.556 -0.000 0.000 0.316 15 H C 0.202 175.548 175.328 0.030 0.000 1.323 15 H CA -0.798 55.271 56.048 0.035 0.000 1.144 15 H CB -0.362 29.359 29.762 -0.068 0.000 1.866 15 H HN 0.171 nan 8.280 nan 0.000 0.545 16 Y N 0.039 120.528 120.300 0.315 0.000 2.497 16 Y HA -0.049 4.501 4.550 -0.000 0.000 0.292 16 Y C 2.495 178.591 175.900 0.327 0.000 1.137 16 Y CA 0.827 59.120 58.100 0.321 0.000 1.285 16 Y CB -0.034 38.674 38.460 0.414 0.000 0.991 16 Y HN 0.906 nan 8.280 nan 0.000 0.556 17 G N -0.665 108.369 108.800 0.389 0.000 2.418 17 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 17 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 17 G C 1.013 176.056 174.900 0.237 0.000 1.158 17 G CA 1.201 46.425 45.100 0.208 0.000 0.771 17 G HN 0.468 nan 8.290 nan 0.000 0.545 18 H N 0.043 119.256 119.070 0.238 0.000 2.321 18 H HA 0.072 4.628 4.556 -0.000 0.000 0.300 18 H C 2.676 178.161 175.328 0.262 0.000 1.087 18 H CA 1.108 57.271 56.048 0.191 0.000 1.319 18 H CB -0.094 29.795 29.762 0.212 0.000 1.379 18 H HN 0.206 nan 8.280 nan 0.000 0.501 19 L N -0.054 121.425 121.223 0.428 0.000 2.046 19 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 19 L C 2.410 179.523 176.870 0.404 0.000 1.077 19 L CA 0.603 55.688 54.840 0.408 0.000 0.747 19 L CB -0.331 42.005 42.059 0.462 0.000 0.896 19 L HN 0.250 nan 8.230 nan 0.000 0.432 20 L N 0.228 121.695 121.223 0.406 0.000 2.017 20 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 20 L C 2.345 179.386 176.870 0.284 0.000 1.073 20 L CA 1.776 56.826 54.840 0.350 0.000 0.745 20 L CB -0.369 41.912 42.059 0.371 0.000 0.894 20 L HN 0.056 nan 8.230 nan 0.000 0.432 21 I N -0.296 120.419 120.570 0.242 0.000 2.127 21 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 21 I C 2.650 178.846 176.117 0.133 0.000 1.075 21 I CA 1.414 62.816 61.300 0.172 0.000 1.334 21 I CB -0.737 37.344 38.000 0.135 0.000 1.040 21 I HN 0.388 nan 8.210 nan 0.000 0.405 22 A N 0.623 123.474 122.820 0.052 0.000 1.892 22 A HA -0.320 4.000 4.320 -0.000 0.000 0.218 22 A C 2.195 179.923 177.584 0.239 0.000 1.188 22 A CA 2.447 54.431 52.037 -0.089 0.000 0.631 22 A CB -1.121 17.529 19.000 -0.584 0.000 0.822 22 A HN 0.591 nan 8.150 nan 0.000 0.447 23 N N -0.842 118.118 118.700 0.433 0.000 2.106 23 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 23 N C 1.631 177.453 175.510 0.519 0.000 1.029 23 N CA 1.461 54.868 53.050 0.594 0.000 0.848 23 N CB -0.170 38.658 38.487 0.568 0.000 1.007 23 N HN 0.467 nan 8.380 nan 0.000 0.423 24 E N 0.641 121.060 120.200 0.364 0.000 2.058 24 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 24 E C 2.210 178.956 176.600 0.243 0.000 0.997 24 E CA 0.830 57.401 56.400 0.285 0.000 0.801 24 E CB -0.407 29.415 29.700 0.203 0.000 0.746 24 E HN 0.251 nan 8.360 nan 0.000 0.450 25 V N 0.967 121.002 119.914 0.202 0.000 2.358 25 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 25 V C 2.252 178.423 176.094 0.128 0.000 1.047 25 V CA 1.845 64.226 62.300 0.134 0.000 1.035 25 V CB -0.775 31.102 31.823 0.090 0.000 0.658 25 V HN 0.261 nan 8.190 nan 0.000 0.452 26 Y N 0.503 120.842 120.300 0.064 0.000 2.069 26 Y HA -0.354 4.196 4.550 -0.000 0.000 0.278 26 Y C 2.761 178.618 175.900 -0.072 0.000 1.175 26 Y CA 2.446 60.551 58.100 0.009 0.000 1.134 26 Y CB -0.260 38.269 38.460 0.115 0.000 0.965 26 Y HN 0.342 nan 8.280 nan 0.000 0.498 27 H N -0.718 118.367 119.070 0.025 0.000 2.372 27 H HA 0.021 4.577 4.556 -0.000 0.000 0.301 27 H C 2.398 177.671 175.328 -0.091 0.000 1.065 27 H CA 1.078 57.060 56.048 -0.111 0.000 1.364 27 H CB -0.654 29.137 29.762 0.047 0.000 1.406 27 H HN 0.526 nan 8.280 nan 0.000 0.521 28 A N 1.221 124.104 122.820 0.105 0.000 1.883 28 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 28 A C 2.350 179.927 177.584 -0.011 0.000 1.186 28 A CA 1.327 53.394 52.037 0.051 0.000 0.624 28 A CB -0.707 18.334 19.000 0.068 0.000 0.822 28 A HN 0.310 nan 8.150 nan 0.000 0.444 29 L N -1.718 119.471 121.223 -0.057 0.000 2.640 29 L HA 0.144 4.484 4.340 -0.000 0.000 0.230 29 L C 0.569 177.333 176.870 -0.177 0.000 1.123 29 L CA 0.265 55.041 54.840 -0.107 0.000 0.900 29 L CB -0.366 41.605 42.059 -0.147 0.000 1.146 29 L HN 0.530 nan 8.230 nan 0.000 0.484 30 N N 1.381 119.950 118.700 -0.218 0.000 2.727 30 N HA -0.186 4.554 4.740 -0.000 0.000 0.251 30 N C -0.392 174.936 175.510 -0.303 0.000 1.040 30 N CA 0.378 53.257 53.050 -0.286 0.000 0.712 30 N CB -1.239 37.144 38.487 -0.173 0.000 0.912 30 N HN 0.273 nan 8.380 nan 0.000 0.545 31 L N -0.098 120.919 121.223 -0.343 0.000 2.466 31 L HA 0.171 4.511 4.340 -0.000 0.000 0.257 31 L C 1.899 178.720 176.870 -0.082 0.000 1.189 31 L CA -0.093 54.623 54.840 -0.207 0.000 0.813 31 L CB 0.491 42.498 42.059 -0.086 0.000 1.118 31 L HN 0.393 nan 8.230 nan 0.000 0.471 32 E N 0.228 120.428 120.200 0.000 0.000 2.140 32 E HA 0.041 4.391 4.350 -0.000 0.000 0.191 32 E C -0.144 176.616 176.600 0.267 0.000 0.973 32 E CA 0.646 57.105 56.400 0.099 0.000 0.829 32 E CB 0.575 30.287 29.700 0.019 0.000 0.781 32 E HN 0.659 nan 8.360 nan 0.000 0.466 33 E N -0.374 119.946 120.200 0.200 0.000 2.412 33 E HA 0.372 4.722 4.350 -0.000 0.000 0.279 33 E C -1.718 174.974 176.600 0.154 0.000 0.984 33 E CA -0.772 55.775 56.400 0.244 0.000 0.788 33 E CB 2.761 32.617 29.700 0.259 0.000 1.277 33 E HN -0.094 nan 8.360 nan 0.000 0.455 34 V N 1.535 121.595 119.914 0.244 0.000 2.487 34 V HA 0.361 4.481 4.120 -0.000 0.000 0.298 34 V C -1.187 175.060 176.094 0.255 0.000 1.028 34 V CA -0.788 61.556 62.300 0.073 0.000 0.860 34 V CB 1.002 32.774 31.823 -0.085 0.000 0.991 34 V HN 0.541 nan 8.190 nan 0.000 0.427 35 W N 4.095 125.334 121.300 -0.102 0.000 2.391 35 W HA 0.600 5.260 4.660 0.000 0.000 0.311 35 W C -0.455 175.942 176.519 -0.205 0.000 1.087 35 W CA -1.796 55.519 57.345 -0.050 0.000 1.209 35 W CB 0.678 30.138 29.460 0.000 0.000 1.273 35 W HN 0.357 nan 8.180 nan 0.000 0.482 36 F N 4.059 123.993 119.950 -0.028 0.000 2.438 36 F HA 0.258 4.785 4.527 0.000 0.000 0.356 36 F C 0.324 176.052 175.800 -0.120 0.000 1.099 36 F CA -0.711 57.162 58.000 -0.212 0.000 1.185 36 F CB 0.501 39.104 39.000 -0.661 0.000 1.115 36 F HN -0.047 nan 8.300 nan 0.000 0.526 37 L N 7.348 128.683 121.223 0.186 0.000 2.356 37 L HA 0.540 4.880 4.340 -0.000 0.000 0.264 37 L C -2.561 174.513 176.870 0.339 0.000 1.029 37 L CA -2.241 52.722 54.840 0.205 0.000 0.897 37 L CB 0.550 42.716 42.059 0.178 0.000 1.256 37 L HN 0.218 nan 8.230 nan 0.000 0.444 38 P HA 0.131 nan 4.420 nan 0.000 0.267 38 P C -0.651 176.756 177.300 0.178 0.000 1.205 38 P CA 0.071 63.371 63.100 0.332 0.000 0.765 38 P CB 0.451 32.250 31.700 0.166 0.000 0.828 39 N N 2.019 120.798 118.700 0.133 0.000 2.294 39 N HA 0.111 4.851 4.740 -0.000 0.000 0.275 39 N C 0.562 176.102 175.510 0.051 0.000 1.291 39 N CA -0.137 52.955 53.050 0.070 0.000 0.933 39 N CB 0.097 38.605 38.487 0.035 0.000 1.096 39 N HN 0.439 nan 8.380 nan 0.000 0.525 51 T N 3.548 118.136 114.554 0.057 0.000 2.940 51 T HA 0.162 4.512 4.350 -0.000 0.000 0.309 51 T C 0.520 175.232 174.700 0.022 0.000 1.056 51 T CA -0.104 62.012 62.100 0.027 0.000 1.137 51 T CB 0.651 69.562 68.868 0.072 0.000 0.976 51 T HN 0.704 nan 8.240 nan 0.000 0.547 52 S N 2.282 117.984 115.700 0.004 0.000 2.579 52 S HA 0.093 4.563 4.470 -0.000 0.000 0.275 52 S C 1.548 176.154 174.600 0.011 0.000 1.345 52 S CA -0.914 57.289 58.200 0.005 0.000 1.031 52 S CB 0.630 63.830 63.200 -0.001 0.000 0.892 52 S HN 0.401 nan 8.310 nan 0.000 0.529 53 V N 2.000 121.917 119.914 0.006 0.000 2.392 53 V HA -0.164 3.956 4.120 -0.000 0.000 0.249 53 V C 2.788 178.875 176.094 -0.011 0.000 1.059 53 V CA 2.337 64.638 62.300 0.002 0.000 1.051 53 V CB -1.164 30.658 31.823 -0.002 0.000 0.658 53 V HN 1.063 nan 8.190 nan 0.000 0.455 54 E N -0.069 120.126 120.200 -0.008 0.000 2.106 54 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 54 E C 2.292 178.888 176.600 -0.007 0.000 0.984 54 E CA 1.532 57.925 56.400 -0.011 0.000 0.806 54 E CB -0.014 29.687 29.700 0.001 0.000 0.750 54 E HN 0.605 nan 8.360 nan 0.000 0.458 55 S N 0.376 116.088 115.700 0.019 0.000 2.371 55 S HA -0.047 4.423 4.470 -0.000 0.000 0.224 55 S C 1.881 176.436 174.600 -0.075 0.000 1.029 55 S CA 0.692 58.921 58.200 0.049 0.000 0.978 55 S CB -0.108 63.150 63.200 0.095 0.000 0.833 55 S HN 0.277 nan 8.310 nan 0.000 0.466 56 R N 0.739 121.217 120.500 -0.036 0.000 2.081 56 R HA 0.037 4.377 4.340 -0.000 0.000 0.235 56 R C 2.224 178.455 176.300 -0.116 0.000 1.131 56 R CA 0.976 57.054 56.100 -0.036 0.000 0.960 56 R CB -0.547 29.773 30.300 0.033 0.000 0.856 56 R HN 0.350 nan 8.270 nan 0.000 0.436 57 L N 0.764 121.917 121.223 -0.116 0.000 2.056 57 L HA -0.207 4.133 4.340 -0.000 0.000 0.207 57 L C 2.531 179.273 176.870 -0.214 0.000 1.078 57 L CA 1.440 56.188 54.840 -0.153 0.000 0.749 57 L CB -0.301 41.692 42.059 -0.111 0.000 0.901 57 L HN 0.274 nan 8.230 nan 0.000 0.433 58 Q N -0.866 118.788 119.800 -0.243 0.000 2.119 58 Q HA -0.188 4.152 4.340 -0.000 0.000 0.201 58 Q C 2.283 177.987 176.000 -0.494 0.000 0.972 58 Q CA 1.365 56.967 55.803 -0.335 0.000 0.847 58 Q CB -0.030 28.511 28.738 -0.328 0.000 0.903 58 Q HN 0.540 nan 8.270 nan 0.000 0.433 59 M N -0.233 119.026 119.600 -0.569 0.000 2.132 59 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 59 M C 2.030 178.136 176.300 -0.324 0.000 1.065 59 M CA 0.854 55.865 55.300 -0.481 0.000 1.122 59 M CB -0.176 32.223 32.600 -0.335 0.000 1.365 59 M HN 0.208 nan 8.290 nan 0.000 0.411 60 L N 0.860 121.893 121.223 -0.316 0.000 2.046 60 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 60 L C 2.274 178.910 176.870 -0.390 0.000 1.077 60 L CA 2.000 56.599 54.840 -0.402 0.000 0.747 60 L CB -0.790 40.999 42.059 -0.450 0.000 0.896 60 L HN 0.222 nan 8.230 nan 0.000 0.432 61 E N -0.349 119.667 120.200 -0.307 0.000 2.031 61 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 61 E C 2.185 178.659 176.600 -0.211 0.000 0.994 61 E CA 1.796 58.050 56.400 -0.243 0.000 0.800 61 E CB -0.496 29.088 29.700 -0.193 0.000 0.752 61 E HN 0.526 nan 8.360 nan 0.000 0.447 62 L N -0.052 121.044 121.223 -0.211 0.000 2.042 62 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 62 L C 2.545 179.324 176.870 -0.151 0.000 1.076 62 L CA 1.279 56.026 54.840 -0.155 0.000 0.749 62 L CB -0.641 41.329 42.059 -0.148 0.000 0.893 62 L HN 0.222 nan 8.230 nan 0.000 0.432 63 A N -0.222 122.473 122.820 -0.207 0.000 1.978 63 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 63 A C 2.250 179.721 177.584 -0.189 0.000 1.170 63 A CA 2.293 54.203 52.037 -0.211 0.000 0.636 63 A CB -0.739 18.097 19.000 -0.274 0.000 0.810 63 A HN 0.535 nan 8.150 nan 0.000 0.448 64 T N -2.127 112.282 114.554 -0.242 0.000 3.044 64 T HA 0.125 4.475 4.350 -0.000 0.000 0.260 64 T C 1.297 175.933 174.700 -0.106 0.000 1.019 64 T CA 0.601 62.594 62.100 -0.177 0.000 0.921 64 T CB -0.109 68.549 68.868 -0.350 0.000 1.053 64 T HN 0.737 nan 8.240 nan 0.000 0.533 65 E N 2.035 122.170 120.200 -0.107 0.000 2.273 65 E HA -0.091 4.259 4.350 -0.000 0.000 0.198 65 E C 1.956 178.521 176.600 -0.059 0.000 1.002 65 E CA 1.161 57.513 56.400 -0.080 0.000 0.828 65 E CB -0.453 29.206 29.700 -0.069 0.000 0.747 65 E HN 0.611 nan 8.360 nan 0.000 0.491 66 A N 1.447 124.237 122.820 -0.051 0.000 2.251 66 A HA -0.013 4.307 4.320 -0.000 0.000 0.209 66 A C 0.261 177.800 177.584 -0.075 0.000 1.187 66 A CA 0.042 52.056 52.037 -0.040 0.000 0.823 66 A CB 0.038 19.035 19.000 -0.005 0.000 0.846 66 A HN 0.307 nan 8.150 nan 0.000 0.486 67 E N -0.014 120.094 120.200 -0.153 0.000 2.279 67 E HA 0.243 4.593 4.350 -0.000 0.000 0.252 67 E C -0.753 175.734 176.600 -0.188 0.000 0.894 67 E CA -0.510 55.742 56.400 -0.246 0.000 0.785 67 E CB 0.680 29.917 29.700 -0.772 0.000 1.237 67 E HN 0.362 nan 8.360 nan 0.000 0.418 68 E N 1.050 121.243 120.200 -0.012 0.000 2.273 68 E HA -0.232 4.118 4.350 -0.000 0.000 0.198 68 E C 1.108 177.740 176.600 0.054 0.000 1.002 68 E CA 1.759 58.170 56.400 0.019 0.000 0.828 68 E CB -0.339 29.384 29.700 0.038 0.000 0.747 68 E HN 0.691 nan 8.360 nan 0.000 0.491 69 H N -1.995 116.964 119.070 -0.185 0.000 2.539 69 H HA 0.163 4.719 4.556 -0.000 0.000 0.267 69 H C 0.240 175.652 175.328 0.141 0.000 0.982 69 H CA -0.374 55.595 56.048 -0.131 0.000 1.146 69 H CB -0.157 29.363 29.762 -0.404 0.000 1.382 69 H HN -0.030 nan 8.280 nan 0.000 0.577 70 F N 1.478 121.272 119.950 -0.260 0.000 2.436 70 F HA 0.486 5.013 4.527 0.000 0.000 0.340 70 F C -0.087 175.727 175.800 0.024 0.000 1.113 70 F CA -1.206 56.769 58.000 -0.041 0.000 1.022 70 F CB 1.810 40.748 39.000 -0.103 0.000 1.128 70 F HN 0.103 nan 8.300 nan 0.000 0.466 71 S N 3.311 119.211 115.700 0.334 0.000 2.627 71 S HA 0.603 5.073 4.470 -0.000 0.000 0.283 71 S C -0.733 173.873 174.600 0.011 0.000 1.127 71 S CA -0.732 57.509 58.200 0.068 0.000 0.863 71 S CB 2.374 65.523 63.200 -0.085 0.000 1.121 71 S HN 0.381 nan 8.310 nan 0.000 0.479 72 I N 1.308 121.787 120.570 -0.152 0.000 2.353 72 I HA 0.398 4.568 4.170 -0.000 0.000 0.293 72 I C -0.381 175.594 176.117 -0.236 0.000 0.992 72 I CA -0.411 60.788 61.300 -0.167 0.000 1.268 72 I CB 1.144 39.022 38.000 -0.204 0.000 1.387 72 I HN 0.509 nan 8.210 nan 0.000 0.478 73 C N 7.382 126.591 119.300 -0.153 0.000 2.319 73 C HA 0.478 4.938 4.460 -0.000 0.000 0.323 73 C C 0.976 175.934 174.990 -0.053 0.000 1.277 73 C CA -0.550 58.373 59.018 -0.159 0.000 1.517 73 C CB -0.086 27.638 27.740 -0.025 0.000 2.206 73 C HN 0.858 nan 8.230 nan 0.000 0.486 74 L N 3.867 125.054 121.223 -0.061 0.000 2.628 74 L HA 0.184 4.524 4.340 -0.000 0.000 0.229 74 L C 2.156 179.030 176.870 0.007 0.000 1.137 74 L CA 0.093 54.917 54.840 -0.026 0.000 0.909 74 L CB -0.474 41.560 42.059 -0.042 0.000 1.137 74 L HN 0.740 nan 8.230 nan 0.000 0.470 75 E N 1.834 122.053 120.200 0.031 0.000 2.086 75 E HA -0.281 4.069 4.350 -0.000 0.000 0.205 75 E C 1.637 178.258 176.600 0.035 0.000 1.027 75 E CA 1.737 58.165 56.400 0.046 0.000 0.830 75 E CB 0.022 29.769 29.700 0.078 0.000 0.751 75 E HN 0.447 nan 8.360 nan 0.000 0.456 76 E N -0.598 119.630 120.200 0.046 0.000 2.512 76 E HA -0.021 4.329 4.350 -0.000 0.000 0.195 76 E C 1.394 178.008 176.600 0.024 0.000 1.083 76 E CA -0.087 56.336 56.400 0.038 0.000 0.873 76 E CB 0.133 29.869 29.700 0.060 0.000 0.897 76 E HN 0.358 nan 8.360 nan 0.000 0.514 77 L N 0.249 121.482 121.223 0.017 0.000 2.357 77 L HA 0.041 4.381 4.340 -0.000 0.000 0.211 77 L C 1.641 178.509 176.870 -0.002 0.000 1.075 77 L CA 0.052 54.896 54.840 0.007 0.000 0.830 77 L CB -0.096 41.964 42.059 0.001 0.000 0.996 77 L HN 0.061 nan 8.230 nan 0.000 0.467 84 Y N 1.362 121.631 120.300 -0.052 0.000 2.379 84 Y HA 0.067 4.617 4.550 0.000 0.000 0.337 84 Y C 2.266 178.195 175.900 0.048 0.000 1.238 84 Y CA -0.188 57.904 58.100 -0.015 0.000 1.405 84 Y CB 0.605 39.082 38.460 0.028 0.000 1.310 84 Y HN 0.660 nan 8.280 nan 0.000 0.569 85 T N 1.151 115.832 114.554 0.212 0.000 2.720 85 T HA -0.294 4.056 4.350 -0.000 0.000 0.268 85 T C 1.540 176.325 174.700 0.141 0.000 1.037 85 T CA 1.669 63.833 62.100 0.108 0.000 1.144 85 T CB -0.488 68.374 68.868 -0.009 0.000 0.864 85 T HN 0.737 nan 8.240 nan 0.000 0.444 86 Y N 2.392 122.790 120.300 0.164 0.000 2.114 86 Y HA -0.253 4.297 4.550 0.000 0.000 0.282 86 Y C 2.106 178.083 175.900 0.129 0.000 1.165 86 Y CA 1.729 59.910 58.100 0.134 0.000 1.148 86 Y CB -0.309 38.252 38.460 0.168 0.000 0.972 86 Y HN 0.158 nan 8.280 nan 0.000 0.504 87 D N -0.663 119.823 120.400 0.143 0.000 2.104 87 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 87 D C 2.128 178.378 176.300 -0.085 0.000 0.994 87 D CA 2.131 56.134 54.000 0.005 0.000 0.830 87 D CB -0.677 40.186 40.800 0.106 0.000 0.959 87 D HN 0.397 nan 8.370 nan 0.000 0.452 88 T N 1.160 115.700 114.554 -0.023 0.000 2.708 88 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 88 T C 1.918 176.563 174.700 -0.091 0.000 1.037 88 T CA 1.019 63.106 62.100 -0.022 0.000 1.146 88 T CB -0.060 68.835 68.868 0.045 0.000 0.865 88 T HN 0.050 nan 8.240 nan 0.000 0.435 89 M N 0.578 120.092 119.600 -0.144 0.000 2.229 89 M HA 0.129 4.609 4.480 -0.000 0.000 0.264 89 M C 2.226 178.376 176.300 -0.250 0.000 1.063 89 M CA 0.758 55.921 55.300 -0.229 0.000 1.114 89 M CB -1.464 31.006 32.600 -0.217 0.000 1.387 89 M HN 0.183 nan 8.290 nan 0.000 0.420 90 L N 0.874 121.897 121.223 -0.335 0.000 1.989 90 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 90 L C 2.467 179.249 176.870 -0.147 0.000 1.071 90 L CA 1.957 56.608 54.840 -0.314 0.000 0.749 90 L CB -0.834 40.926 42.059 -0.499 0.000 0.890 90 L HN 0.252 nan 8.230 nan 0.000 0.431 91 Q N -0.460 119.272 119.800 -0.114 0.000 2.096 91 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 91 Q C 2.369 178.373 176.000 0.006 0.000 0.982 91 Q CA 1.953 57.731 55.803 -0.042 0.000 0.850 91 Q CB -0.531 28.194 28.738 -0.022 0.000 0.901 91 Q HN 0.548 nan 8.270 nan 0.000 0.422 92 L N 0.438 121.652 121.223 -0.016 0.000 2.093 92 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 92 L C 2.510 179.506 176.870 0.209 0.000 1.085 92 L CA 1.706 56.594 54.840 0.080 0.000 0.755 92 L CB -0.902 40.994 42.059 -0.272 0.000 0.904 92 L HN 0.337 nan 8.230 nan 0.000 0.435 93 T N -2.957 111.642 114.554 0.075 0.000 2.867 93 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 93 T C 1.810 176.604 174.700 0.157 0.000 1.057 93 T CA 0.829 63.059 62.100 0.217 0.000 1.136 93 T CB -0.146 68.790 68.868 0.113 0.000 0.874 93 T HN 0.240 nan 8.240 nan 0.000 0.466 94 K N 1.254 121.696 120.400 0.070 0.000 2.026 94 K HA 0.008 4.328 4.320 -0.000 0.000 0.208 94 K C 2.574 179.183 176.600 0.016 0.000 1.048 94 K CA 1.275 57.583 56.287 0.035 0.000 0.929 94 K CB -0.074 32.427 32.500 0.002 0.000 0.713 94 K HN 0.367 nan 8.250 nan 0.000 0.439 95 K N -0.173 120.224 120.400 -0.004 0.000 2.103 95 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 95 K C 0.168 176.549 176.600 -0.365 0.000 1.052 95 K CA 1.047 57.201 56.287 -0.222 0.000 0.945 95 K CB 0.129 32.431 32.500 -0.331 0.000 0.722 95 K HN 0.167 nan 8.250 nan 0.000 0.443 96 Y N 0.075 120.514 120.300 0.232 0.000 2.837 96 Y HA 0.224 4.774 4.550 -0.000 0.000 0.356 96 Y C -2.101 173.905 175.900 0.176 0.000 1.035 96 Y CA -2.343 55.900 58.100 0.238 0.000 1.165 96 Y CB 1.114 39.798 38.460 0.375 0.000 1.147 96 Y HN 0.004 nan 8.280 nan 0.000 0.628 97 P HA -0.134 nan 4.420 nan 0.000 0.220 97 P C 0.594 177.949 177.300 0.093 0.000 1.148 97 P CA 1.495 64.671 63.100 0.127 0.000 0.803 97 P CB 0.285 32.029 31.700 0.073 0.000 0.782 98 D N -1.503 118.946 120.400 0.082 0.000 2.525 98 D HA 0.068 4.708 4.640 -0.000 0.000 0.229 98 D C -0.287 175.994 176.300 -0.032 0.000 1.202 98 D CA -0.463 53.555 54.000 0.029 0.000 0.828 98 D CB -0.602 40.216 40.800 0.030 0.000 1.008 98 D HN -0.083 nan 8.370 nan 0.000 0.493 99 V N 0.874 120.736 119.914 -0.087 0.000 2.427 99 V HA 0.237 4.357 4.120 -0.000 0.000 0.286 99 V C 0.086 175.943 176.094 -0.394 0.000 1.034 99 V CA -0.856 61.223 62.300 -0.368 0.000 0.893 99 V CB 1.654 32.999 31.823 -0.797 0.000 0.982 99 V HN 0.227 nan 8.190 nan 0.000 0.452 100 Q N 4.272 123.872 119.800 -0.334 0.000 2.377 100 Q HA 0.378 4.718 4.340 -0.000 0.000 0.249 100 Q C -1.297 174.535 176.000 -0.280 0.000 1.005 100 Q CA -0.416 55.257 55.803 -0.217 0.000 0.912 100 Q CB 0.455 29.146 28.738 -0.077 0.000 1.223 100 Q HN 0.635 nan 8.270 nan 0.000 0.459 101 F N 2.787 122.663 119.950 -0.124 0.000 2.427 101 F HA 0.165 4.692 4.527 -0.000 0.000 0.352 101 F C 0.044 175.736 175.800 -0.180 0.000 1.100 101 F CA -0.256 57.675 58.000 -0.115 0.000 1.191 101 F CB 0.705 39.642 39.000 -0.105 0.000 1.128 101 F HN 0.554 nan 8.300 nan 0.000 0.533 102 H N 3.680 122.777 119.070 0.045 0.000 2.673 102 H HA 0.205 4.761 4.556 -0.000 0.000 0.293 102 H C -0.920 174.440 175.328 0.054 0.000 1.065 102 H CA -0.795 55.267 56.048 0.023 0.000 1.236 102 H CB 0.437 30.187 29.762 -0.019 0.000 1.389 102 H HN 0.461 nan 8.280 nan 0.000 0.481 103 F N 3.999 123.932 119.950 -0.029 0.000 2.421 103 F HA 0.317 4.844 4.527 -0.000 0.000 0.358 103 F C -0.259 175.630 175.800 0.147 0.000 1.115 103 F CA -0.596 57.408 58.000 0.008 0.000 1.160 103 F CB 0.149 39.053 39.000 -0.160 0.000 1.123 103 F HN 0.418 nan 8.300 nan 0.000 0.508 104 I N 7.986 128.470 120.570 -0.144 0.000 2.342 104 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 104 I C -0.109 176.074 176.117 0.111 0.000 1.010 104 I CA -0.460 60.855 61.300 0.025 0.000 1.308 104 I CB 0.827 38.792 38.000 -0.058 0.000 1.400 104 I HN 0.476 nan 8.210 nan 0.000 0.488 105 I N 2.170 122.886 120.570 0.243 0.000 2.969 105 I HA 0.778 4.948 4.170 -0.000 0.000 0.307 105 I C 0.254 176.481 176.117 0.184 0.000 1.149 105 I CA -0.975 60.488 61.300 0.273 0.000 1.008 105 I CB 1.858 40.079 38.000 0.369 0.000 1.232 105 I HN 0.522 nan 8.210 nan 0.000 0.435 106 G N 1.568 110.472 108.800 0.174 0.000 2.544 106 G HA2 0.360 4.320 3.960 -0.000 0.000 0.242 106 G HA3 0.360 4.320 3.960 -0.000 0.000 0.242 106 G C 0.897 175.865 174.900 0.112 0.000 1.247 106 G CA -0.058 45.122 45.100 0.133 0.000 0.840 106 G HN 1.087 nan 8.290 nan 0.000 0.578 107 G N 0.443 109.299 108.800 0.094 0.000 2.450 107 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 107 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 107 G C 1.215 176.135 174.900 0.034 0.000 1.130 107 G CA 1.141 46.291 45.100 0.084 0.000 0.760 107 G HN 0.553 nan 8.290 nan 0.000 0.557 108 D N -0.174 120.245 120.400 0.032 0.000 2.264 108 D HA -0.049 4.591 4.640 -0.000 0.000 0.208 108 D C 2.207 178.504 176.300 -0.005 0.000 0.966 108 D CA 0.662 54.666 54.000 0.006 0.000 0.864 108 D CB -0.060 40.780 40.800 0.066 0.000 0.933 108 D HN 0.377 nan 8.370 nan 0.000 0.499 109 M N -0.150 119.500 119.600 0.083 0.000 2.447 109 M HA -0.007 4.473 4.480 -0.000 0.000 0.264 109 M C 1.583 177.879 176.300 -0.006 0.000 1.095 109 M CA 0.726 56.138 55.300 0.187 0.000 1.125 109 M CB 0.072 32.851 32.600 0.297 0.000 1.389 109 M HN -0.221 nan 8.290 nan 0.000 0.459 110 V N 0.711 120.564 119.914 -0.101 0.000 2.287 110 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 110 V C 2.303 178.261 176.094 -0.228 0.000 1.053 110 V CA 2.325 64.521 62.300 -0.173 0.000 1.027 110 V CB -1.022 30.742 31.823 -0.098 0.000 0.646 110 V HN 0.634 nan 8.190 nan 0.000 0.447 111 E N -0.822 119.174 120.200 -0.340 0.000 2.273 111 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 111 E C 1.617 178.030 176.600 -0.311 0.000 1.002 111 E CA 1.559 57.712 56.400 -0.412 0.000 0.828 111 E CB -0.083 29.248 29.700 -0.614 0.000 0.747 111 E HN 0.859 nan 8.360 nan 0.000 0.491 112 Y N -1.005 119.297 120.300 0.003 0.000 2.467 112 Y HA 0.182 4.732 4.550 -0.001 0.000 0.250 112 Y C 1.794 177.695 175.900 0.003 0.000 1.155 112 Y CA -0.644 57.489 58.100 0.055 0.000 1.249 112 Y CB 0.374 38.923 38.460 0.148 0.000 1.146 112 Y HN -0.044 nan 8.280 nan 0.000 0.524 113 L N 1.011 122.150 121.223 -0.141 0.000 2.089 113 L HA -0.201 4.139 4.340 -0.000 0.000 0.213 113 L C -0.694 176.079 176.870 -0.161 0.000 1.079 113 L CA 1.420 55.922 54.840 -0.563 0.000 0.758 113 L CB -1.503 40.158 42.059 -0.663 0.000 0.891 113 L HN 0.173 nan 8.230 nan 0.000 0.433 114 P HA -0.172 nan 4.420 nan 0.000 0.223 114 P C 1.095 178.483 177.300 0.146 0.000 1.144 114 P CA 1.344 64.560 63.100 0.194 0.000 0.783 114 P CB 0.018 31.804 31.700 0.143 0.000 0.771 115 K N -2.786 117.738 120.400 0.207 0.000 2.426 115 K HA 0.012 4.332 4.320 -0.000 0.000 0.193 115 K C 0.098 176.871 176.600 0.288 0.000 1.028 115 K CA -0.116 56.303 56.287 0.221 0.000 1.047 115 K CB 0.017 32.645 32.500 0.214 0.000 0.821 115 K HN 0.099 nan 8.250 nan 0.000 0.513 116 W N 0.869 122.152 121.300 -0.028 0.000 2.190 116 W HA 0.051 4.711 4.660 -0.000 0.000 0.330 116 W C 0.395 176.845 176.519 -0.116 0.000 1.299 116 W CA -1.342 55.968 57.345 -0.058 0.000 1.215 116 W CB -0.355 29.072 29.460 -0.056 0.000 1.147 116 W HN 0.012 nan 8.180 nan 0.000 0.563 117 Y N 4.902 125.102 120.300 -0.166 0.000 2.802 117 Y HA -0.152 4.398 4.550 -0.000 0.000 0.333 117 Y C 1.205 177.005 175.900 -0.167 0.000 1.244 117 Y CA 0.773 58.668 58.100 -0.343 0.000 1.558 117 Y CB -0.140 37.759 38.460 -0.936 0.000 1.233 117 Y HN 0.610 nan 8.280 nan 0.000 0.547 118 N N 4.141 122.350 118.700 -0.818 0.000 2.735 118 N HA -0.280 4.460 4.740 -0.000 0.000 0.248 118 N C 0.814 176.076 175.510 -0.412 0.000 1.083 118 N CA 1.006 53.558 53.050 -0.830 0.000 0.703 118 N CB -1.230 36.382 38.487 -1.457 0.000 1.005 118 N HN 0.834 nan 8.380 nan 0.000 0.550 119 I N 1.302 121.744 120.570 -0.213 0.000 2.194 119 I HA -0.260 3.910 4.170 -0.000 0.000 0.246 119 I C 2.227 178.220 176.117 -0.205 0.000 1.093 119 I CA 2.187 63.399 61.300 -0.147 0.000 1.355 119 I CB -0.056 37.840 38.000 -0.173 0.000 1.046 119 I HN 0.355 nan 8.210 nan 0.000 0.413 120 E N 0.796 120.879 120.200 -0.195 0.000 2.216 120 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 120 E C 2.007 178.539 176.600 -0.114 0.000 0.988 120 E CA 1.109 57.419 56.400 -0.149 0.000 0.834 120 E CB -0.691 28.960 29.700 -0.081 0.000 0.772 120 E HN 0.552 nan 8.360 nan 0.000 0.479 121 A N 1.558 124.281 122.820 -0.161 0.000 1.970 121 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 121 A C 2.191 179.816 177.584 0.068 0.000 1.170 121 A CA 0.814 52.798 52.037 -0.087 0.000 0.645 121 A CB -0.456 18.393 19.000 -0.251 0.000 0.816 121 A HN 0.243 nan 8.150 nan 0.000 0.447 122 L N -0.189 121.070 121.223 0.059 0.000 2.083 122 L HA -0.031 4.309 4.340 -0.000 0.000 0.209 122 L C 2.053 178.936 176.870 0.022 0.000 1.083 122 L CA 1.513 56.448 54.840 0.158 0.000 0.752 122 L CB -0.594 41.580 42.059 0.191 0.000 0.899 122 L HN 0.371 nan 8.230 nan 0.000 0.433 123 L N -0.571 120.647 121.223 -0.008 0.000 2.265 123 L HA -0.179 4.161 4.340 -0.000 0.000 0.215 123 L C 1.702 178.550 176.870 -0.037 0.000 1.117 123 L CA 0.889 55.713 54.840 -0.027 0.000 0.782 123 L CB -0.587 41.426 42.059 -0.076 0.000 0.914 123 L HN 0.286 nan 8.230 nan 0.000 0.441 124 D N -0.630 119.761 120.400 -0.014 0.000 2.323 124 D HA -0.006 4.634 4.640 -0.000 0.000 0.209 124 D C 2.217 178.513 176.300 -0.006 0.000 0.973 124 D CA 0.755 54.753 54.000 -0.004 0.000 0.874 124 D CB 0.299 41.109 40.800 0.016 0.000 0.930 124 D HN 0.322 nan 8.370 nan 0.000 0.521 125 L N 0.084 121.299 121.223 -0.014 0.000 2.298 125 L HA 0.104 4.444 4.340 -0.000 0.000 0.209 125 L C 0.940 177.778 176.870 -0.052 0.000 1.084 125 L CA 0.249 55.077 54.840 -0.020 0.000 0.816 125 L CB 0.250 42.288 42.059 -0.035 0.000 0.967 125 L HN -0.102 nan 8.230 nan 0.000 0.460 126 V N -4.814 115.005 119.914 -0.158 0.000 3.130 126 V HA 0.544 4.664 4.120 -0.000 0.000 0.310 126 V C -0.492 175.410 176.094 -0.319 0.000 1.158 126 V CA -0.539 61.618 62.300 -0.238 0.000 1.029 126 V CB 1.856 33.447 31.823 -0.387 0.000 1.057 126 V HN -0.111 nan 8.190 nan 0.000 0.436 127 T N 3.145 117.499 114.554 -0.333 0.000 2.743 127 T HA 0.604 4.954 4.350 -0.000 0.000 0.292 127 T C -0.561 174.016 174.700 -0.205 0.000 0.972 127 T CA 0.193 62.129 62.100 -0.274 0.000 0.967 127 T CB 0.310 68.946 68.868 -0.387 0.000 0.926 127 T HN 0.487 nan 8.240 nan 0.000 0.459 128 F N 2.294 122.249 119.950 0.007 0.000 2.443 128 F HA 0.376 4.903 4.527 0.001 0.000 0.353 128 F C 0.476 176.328 175.800 0.086 0.000 1.101 128 F CA -0.475 57.566 58.000 0.069 0.000 1.226 128 F CB 0.799 39.793 39.000 -0.011 0.000 1.140 128 F HN 0.170 nan 8.300 nan 0.000 0.557 129 V N 3.141 123.251 119.914 0.327 0.000 2.378 129 V HA 0.518 4.638 4.120 -0.000 0.000 0.288 129 V C 0.285 176.503 176.094 0.206 0.000 1.016 129 V CA -0.834 61.601 62.300 0.225 0.000 0.840 129 V CB 1.246 33.182 31.823 0.189 0.000 0.994 129 V HN 0.890 nan 8.190 nan 0.000 0.431 130 G N 3.331 112.226 108.800 0.157 0.000 2.348 130 G HA2 0.533 4.493 3.960 -0.000 0.000 0.312 130 G HA3 0.533 4.493 3.960 -0.000 0.000 0.312 130 G C -0.649 174.324 174.900 0.121 0.000 1.126 130 G CA -0.421 44.757 45.100 0.129 0.000 0.865 130 G HN 0.522 nan 8.290 nan 0.000 0.474 131 V N 1.936 121.923 119.914 0.122 0.000 2.385 131 V HA 0.560 4.680 4.120 -0.000 0.000 0.269 131 V C 0.691 176.860 176.094 0.125 0.000 1.043 131 V CA -0.374 61.996 62.300 0.118 0.000 0.906 131 V CB 0.589 32.481 31.823 0.114 0.000 0.995 131 V HN 0.986 nan 8.190 nan 0.000 0.467 132 A N 5.895 128.798 122.820 0.139 0.000 2.340 132 A HA 0.759 5.079 4.320 -0.000 0.000 0.331 132 A C 0.132 177.803 177.584 0.146 0.000 1.140 132 A CA -0.878 51.273 52.037 0.191 0.000 0.801 132 A CB 0.859 20.013 19.000 0.257 0.000 1.234 132 A HN 0.812 nan 8.150 nan 0.000 0.469 133 R N 1.058 121.632 120.500 0.122 0.000 2.679 133 R HA 0.248 4.588 4.340 -0.000 0.000 0.268 133 R C -2.434 173.938 176.300 0.121 0.000 1.044 133 R CA -1.093 55.056 56.100 0.082 0.000 1.105 133 R CB -0.118 30.188 30.300 0.011 0.000 0.989 133 R HN 0.421 nan 8.270 nan 0.000 0.447 134 P HA -0.035 nan 4.420 nan 0.000 0.264 134 P C 0.449 177.801 177.300 0.088 0.000 1.193 134 P CA 0.959 64.105 63.100 0.076 0.000 0.763 134 P CB 0.638 32.368 31.700 0.049 0.000 0.810 135 G N 1.509 110.360 108.800 0.085 0.000 2.175 135 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 135 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 135 G C -0.315 174.658 174.900 0.122 0.000 0.982 135 G CA -0.261 44.887 45.100 0.079 0.000 0.641 135 G HN 0.560 nan 8.290 nan 0.000 0.527 136 Y N 1.698 122.003 120.300 0.007 0.000 2.361 136 Y HA 0.669 5.219 4.550 -0.001 0.000 0.332 136 Y C 0.215 176.117 175.900 0.003 0.000 1.101 136 Y CA -1.072 57.031 58.100 0.004 0.000 1.137 136 Y CB 1.068 39.531 38.460 0.005 0.000 1.207 136 Y HN 0.083 nan 8.280 nan 0.000 0.463 137 K N 6.428 126.346 120.400 -0.804 0.000 2.185 137 K HA 0.444 4.764 4.320 -0.000 0.000 0.269 137 K C -1.235 174.737 176.600 -1.047 0.000 0.987 137 K CA -0.592 55.297 56.287 -0.663 0.000 0.865 137 K CB 1.362 33.636 32.500 -0.377 0.000 1.090 137 K HN 0.632 nan 8.250 nan 0.000 0.450 138 L N 3.808 124.741 121.223 -0.483 0.000 2.331 138 L HA 0.288 4.628 4.340 -0.000 0.000 0.278 138 L C 0.412 177.175 176.870 -0.177 0.000 1.106 138 L CA -0.545 54.154 54.840 -0.234 0.000 0.824 138 L CB 0.436 42.477 42.059 -0.029 0.000 1.142 138 L HN 0.350 nan 8.230 nan 0.000 0.443 139 R N 2.132 122.565 120.500 -0.111 0.000 2.229 139 R HA 0.525 4.865 4.340 -0.000 0.000 0.328 139 R C -0.376 175.865 176.300 -0.099 0.000 1.009 139 R CA -0.264 55.777 56.100 -0.099 0.000 0.864 139 R CB 1.509 31.767 30.300 -0.071 0.000 1.085 139 R HN 0.616 nan 8.270 nan 0.000 0.453 140 T N 1.920 116.406 114.554 -0.113 0.000 2.957 140 T HA 0.305 4.655 4.350 -0.000 0.000 0.336 140 T C -2.122 172.463 174.700 -0.192 0.000 1.462 140 T CA -1.031 60.979 62.100 -0.150 0.000 1.073 140 T CB 1.460 70.264 68.868 -0.107 0.000 1.319 140 T HN 0.273 nan 8.240 nan 0.000 0.485 141 P HA 0.168 nan 4.420 nan 0.000 0.222 141 P C -0.296 176.799 177.300 -0.342 0.000 1.153 141 P CA 0.721 63.580 63.100 -0.402 0.000 0.798 141 P CB -0.027 31.288 31.700 -0.643 0.000 0.796 142 Y N 0.646 120.896 120.300 -0.083 0.000 2.307 142 Y HA 0.320 4.871 4.550 0.001 0.000 0.324 142 Y C -1.598 174.278 175.900 -0.040 0.000 1.238 142 Y CA -2.965 55.095 58.100 -0.066 0.000 1.280 142 Y CB -0.004 38.396 38.460 -0.100 0.000 1.248 142 Y HN -0.151 nan 8.280 nan 0.000 0.508 143 P HA 0.161 nan 4.420 nan 0.000 0.266 143 P C -0.865 176.500 177.300 0.108 0.000 1.586 143 P CA 0.231 63.387 63.100 0.094 0.000 1.088 143 P CB -0.193 31.552 31.700 0.075 0.000 1.584 144 I N -0.192 120.435 120.570 0.094 0.000 2.797 144 I HA 0.614 4.784 4.170 -0.000 0.000 0.307 144 I C -0.594 175.576 176.117 0.089 0.000 1.033 144 I CA -0.877 60.493 61.300 0.117 0.000 1.071 144 I CB 2.429 40.502 38.000 0.121 0.000 1.255 144 I HN -0.101 nan 8.210 nan 0.000 0.445 145 T N 2.533 117.154 114.554 0.112 0.000 2.882 145 T HA 0.389 4.739 4.350 -0.000 0.000 0.287 145 T C -0.119 174.637 174.700 0.093 0.000 0.992 145 T CA -0.212 61.946 62.100 0.097 0.000 1.076 145 T CB 1.222 70.164 68.868 0.123 0.000 0.961 145 T HN 0.687 nan 8.240 nan 0.000 0.490 146 T N 2.569 117.164 114.554 0.068 0.000 2.797 146 T HA 0.571 4.921 4.350 -0.000 0.000 0.279 146 T C -0.530 174.212 174.700 0.070 0.000 0.991 146 T CA -0.526 61.613 62.100 0.066 0.000 0.979 146 T CB 1.106 69.995 68.868 0.036 0.000 0.943 146 T HN 0.328 nan 8.240 nan 0.000 0.444 147 V N 3.461 123.425 119.914 0.084 0.000 2.487 147 V HA 0.357 4.477 4.120 -0.000 0.000 0.298 147 V C -0.053 176.096 176.094 0.090 0.000 1.028 147 V CA -0.965 61.385 62.300 0.083 0.000 0.860 147 V CB 1.856 33.734 31.823 0.092 0.000 0.991 147 V HN 0.848 nan 8.190 nan 0.000 0.427 148 E N 5.274 125.523 120.200 0.081 0.000 2.194 148 E HA 0.581 4.931 4.350 -0.000 0.000 0.284 148 E C -1.024 175.627 176.600 0.086 0.000 1.035 148 E CA -0.141 56.310 56.400 0.085 0.000 0.836 148 E CB 1.458 31.201 29.700 0.071 0.000 1.070 148 E HN 0.509 nan 8.360 nan 0.000 0.401 149 I N 4.192 124.818 120.570 0.093 0.000 2.569 149 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 149 I C -2.444 173.725 176.117 0.086 0.000 1.088 149 I CA -2.733 58.625 61.300 0.097 0.000 1.047 149 I CB 2.149 40.221 38.000 0.120 0.000 1.237 149 I HN 0.217 nan 8.210 nan 0.000 0.421 150 P HA 0.016 nan 4.420 nan 0.000 0.265 150 P C -0.500 176.847 177.300 0.079 0.000 1.193 150 P CA -0.068 63.061 63.100 0.049 0.000 0.765 150 P CB 0.517 32.224 31.700 0.012 0.000 0.823 151 E N 2.327 122.570 120.200 0.071 0.000 2.376 151 E HA 0.096 4.446 4.350 -0.000 0.000 0.266 151 E C -1.193 175.515 176.600 0.180 0.000 1.009 151 E CA -0.173 56.292 56.400 0.107 0.000 0.902 151 E CB 0.115 29.855 29.700 0.067 0.000 0.972 151 E HN 0.203 nan 8.360 nan 0.000 0.439 152 F N 4.289 124.251 119.950 0.021 0.000 2.532 152 F HA 0.434 4.961 4.527 -0.000 0.000 0.365 152 F C -0.192 175.601 175.800 -0.012 0.000 1.112 152 F CA -1.653 56.355 58.000 0.013 0.000 1.082 152 F CB 0.886 39.912 39.000 0.043 0.000 1.319 152 F HN 0.521 nan 8.300 nan 0.000 0.457 153 A N 5.270 128.206 122.820 0.194 0.000 2.728 153 A HA 0.386 4.706 4.320 -0.000 0.000 0.258 153 A C -0.024 177.464 177.584 -0.161 0.000 1.454 153 A CA 0.080 52.117 52.037 0.000 0.000 1.146 153 A CB -0.896 18.121 19.000 0.029 0.000 0.985 153 A HN 0.454 nan 8.150 nan 0.000 0.603 154 V N 0.916 120.572 119.914 -0.430 0.000 2.644 154 V HA 0.764 4.884 4.120 -0.000 0.000 0.295 154 V C 0.084 175.769 176.094 -0.681 0.000 1.053 154 V CA 0.402 62.333 62.300 -0.614 0.000 0.987 154 V CB 1.765 32.998 31.823 -0.983 0.000 1.006 154 V HN 0.838 nan 8.190 nan 0.000 0.472 155 S N 3.084 118.445 115.700 -0.564 0.000 2.607 155 S HA 0.428 4.898 4.470 -0.000 0.000 0.273 155 S C 0.579 175.060 174.600 -0.199 0.000 1.148 155 S CA 0.012 57.995 58.200 -0.362 0.000 0.833 155 S CB 1.470 64.583 63.200 -0.146 0.000 1.130 155 S HN 0.727 nan 8.310 nan 0.000 0.470 156 S N 1.613 117.345 115.700 0.054 0.000 2.359 156 S HA -0.151 4.319 4.470 -0.000 0.000 0.224 156 S C 2.250 176.821 174.600 -0.048 0.000 1.035 156 S CA 1.988 60.237 58.200 0.081 0.000 1.018 156 S CB -0.779 62.485 63.200 0.108 0.000 0.876 156 S HN 1.018 nan 8.310 nan 0.000 0.448 157 S N 2.010 117.681 115.700 -0.048 0.000 2.382 157 S HA -0.075 4.395 4.470 -0.000 0.000 0.228 157 S C 1.876 176.429 174.600 -0.078 0.000 1.027 157 S CA 1.127 59.289 58.200 -0.063 0.000 0.991 157 S CB -0.682 62.495 63.200 -0.037 0.000 0.823 157 S HN 0.349 nan 8.310 nan 0.000 0.469 158 L N 1.483 122.652 121.223 -0.090 0.000 2.042 158 L HA 0.087 4.427 4.340 -0.000 0.000 0.210 158 L C 2.274 179.084 176.870 -0.100 0.000 1.076 158 L CA 1.586 56.370 54.840 -0.094 0.000 0.749 158 L CB -0.744 41.243 42.059 -0.119 0.000 0.893 158 L HN 0.372 nan 8.230 nan 0.000 0.432 159 L N -0.879 120.278 121.223 -0.110 0.000 2.046 159 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 159 L C 2.824 179.667 176.870 -0.044 0.000 1.077 159 L CA 1.263 56.057 54.840 -0.077 0.000 0.747 159 L CB -0.510 41.546 42.059 -0.005 0.000 0.896 159 L HN 0.253 nan 8.230 nan 0.000 0.432 160 R N -0.033 120.360 120.500 -0.178 0.000 2.070 160 R HA -0.222 4.118 4.340 -0.000 0.000 0.233 160 R C 2.210 178.491 176.300 -0.032 0.000 1.137 160 R CA 1.744 57.686 56.100 -0.263 0.000 0.945 160 R CB -0.387 29.715 30.300 -0.330 0.000 0.845 160 R HN 0.389 nan 8.270 nan 0.000 0.430 161 E N 1.062 121.239 120.200 -0.037 0.000 2.070 161 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 161 E C 2.032 178.630 176.600 -0.003 0.000 1.004 161 E CA 1.610 58.005 56.400 -0.009 0.000 0.805 161 E CB 0.066 29.751 29.700 -0.025 0.000 0.744 161 E HN 0.240 nan 8.360 nan 0.000 0.451 162 R N -0.811 119.664 120.500 -0.042 0.000 2.080 162 R HA -0.167 4.173 4.340 -0.000 0.000 0.236 162 R C 2.424 178.687 176.300 -0.062 0.000 1.137 162 R CA 1.923 57.972 56.100 -0.085 0.000 0.943 162 R CB -0.665 29.532 30.300 -0.171 0.000 0.846 162 R HN 0.335 nan 8.270 nan 0.000 0.431 163 Y N 0.972 121.278 120.300 0.011 0.000 2.193 163 Y HA -0.276 4.274 4.550 -0.000 0.000 0.285 163 Y C 2.547 178.490 175.900 0.071 0.000 1.166 163 Y CA 1.440 59.579 58.100 0.065 0.000 1.181 163 Y CB -0.049 38.496 38.460 0.141 0.000 0.976 163 Y HN 0.056 nan 8.280 nan 0.000 0.520 164 K N 0.735 121.262 120.400 0.212 0.000 2.097 164 K HA -0.184 4.136 4.320 -0.000 0.000 0.205 164 K C 0.975 177.629 176.600 0.090 0.000 1.050 164 K CA 1.656 58.029 56.287 0.143 0.000 0.938 164 K CB -0.064 32.501 32.500 0.108 0.000 0.718 164 K HN 0.400 nan 8.250 nan 0.000 0.442 165 E N 0.691 120.927 120.200 0.060 0.000 2.445 165 E HA 0.014 4.364 4.350 -0.000 0.000 0.189 165 E C -0.639 175.978 176.600 0.027 0.000 1.069 165 E CA -0.056 56.364 56.400 0.033 0.000 0.871 165 E CB 0.288 29.995 29.700 0.011 0.000 0.991 165 E HN 0.137 nan 8.360 nan 0.000 0.481 166 K N 1.280 121.710 120.400 0.049 0.000 3.156 166 K HA -0.234 4.086 4.320 -0.000 0.000 0.266 166 K C -0.211 176.387 176.600 -0.004 0.000 0.966 166 K CA 0.670 56.983 56.287 0.042 0.000 0.719 166 K CB -1.129 31.400 32.500 0.048 0.000 1.333 166 K HN 0.141 nan 8.250 nan 0.000 0.468 167 K N 0.760 121.130 120.400 -0.050 0.000 2.118 167 K HA 0.214 4.534 4.320 -0.000 0.000 0.254 167 K C 0.034 176.556 176.600 -0.131 0.000 0.961 167 K CA -0.399 55.845 56.287 -0.071 0.000 0.876 167 K CB 1.424 33.886 32.500 -0.064 0.000 1.077 167 K HN 0.056 nan 8.250 nan 0.000 0.440 168 T N 1.122 115.623 114.554 -0.087 0.000 2.946 168 T HA 0.000 4.350 4.350 -0.000 0.000 0.311 168 T C 0.292 174.909 174.700 -0.139 0.000 1.063 168 T CA -0.043 62.003 62.100 -0.090 0.000 1.139 168 T CB -0.025 68.825 68.868 -0.030 0.000 0.994 168 T HN 0.677 nan 8.240 nan 0.000 0.547 169 C N 4.696 123.901 119.300 -0.159 0.000 3.386 169 C HA 0.398 4.858 4.460 -0.000 0.000 0.279 169 C C 0.790 175.772 174.990 -0.014 0.000 1.508 169 C CA -0.686 58.249 59.018 -0.139 0.000 1.801 169 C CB -1.098 26.453 27.740 -0.316 0.000 2.798 169 C HN 0.886 nan 8.230 nan 0.000 0.605 170 K N 0.623 120.998 120.400 -0.041 0.000 2.484 170 K HA 0.055 4.375 4.320 -0.000 0.000 0.280 170 K C 0.059 176.657 176.600 -0.004 0.000 1.013 170 K CA 0.841 57.036 56.287 -0.153 0.000 1.029 170 K CB 0.069 32.373 32.500 -0.327 0.000 0.902 170 K HN 0.573 nan 8.250 nan 0.000 0.481 171 Y N 0.369 120.786 120.300 0.195 0.000 4.884 171 Y HA -0.343 4.207 4.550 -0.000 0.000 0.276 171 Y C 0.786 176.920 175.900 0.390 0.000 0.915 171 Y CA 0.636 58.870 58.100 0.224 0.000 1.768 171 Y CB -1.457 37.076 38.460 0.122 0.000 1.172 171 Y HN 0.529 nan 8.280 nan 0.000 0.470 172 L N 0.348 121.837 121.223 0.443 0.000 2.298 172 L HA 0.207 4.547 4.340 -0.000 0.000 0.209 172 L C 0.759 177.847 176.870 0.363 0.000 1.084 172 L CA 0.867 55.919 54.840 0.354 0.000 0.816 172 L CB 0.245 42.371 42.059 0.112 0.000 0.967 172 L HN 0.271 nan 8.230 nan 0.000 0.460 173 L N -4.628 116.779 121.223 0.306 0.000 2.469 173 L HA 0.674 5.014 4.340 -0.000 0.000 0.256 173 L C -2.934 173.832 176.870 -0.174 0.000 1.006 173 L CA -2.154 52.672 54.840 -0.024 0.000 0.832 173 L CB 1.495 43.605 42.059 0.086 0.000 1.421 173 L HN -0.339 nan 8.230 nan 0.000 0.410 174 P HA 0.101 nan 4.420 nan 0.000 0.265 174 P C -0.047 177.257 177.300 0.007 0.000 1.193 174 P CA 0.040 62.981 63.100 -0.265 0.000 0.765 174 P CB 0.590 32.118 31.700 -0.286 0.000 0.823 175 E N 2.502 122.762 120.200 0.101 0.000 2.118 175 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 175 E C 1.373 178.016 176.600 0.073 0.000 0.992 175 E CA 1.309 57.764 56.400 0.091 0.000 0.804 175 E CB -0.261 29.492 29.700 0.088 0.000 0.741 175 E HN 0.515 nan 8.360 nan 0.000 0.458 176 K N 0.636 121.068 120.400 0.053 0.000 2.097 176 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 176 K C 2.176 178.811 176.600 0.057 0.000 1.049 176 K CA 1.011 57.325 56.287 0.046 0.000 0.933 176 K CB 0.027 32.539 32.500 0.020 0.000 0.717 176 K HN -0.022 nan 8.250 nan 0.000 0.442 177 V N 1.491 121.423 119.914 0.030 0.000 2.453 177 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 177 V C 2.139 178.307 176.094 0.124 0.000 1.048 177 V CA 1.531 63.858 62.300 0.045 0.000 1.049 177 V CB -0.396 31.423 31.823 -0.006 0.000 0.672 177 V HN 0.348 nan 8.190 nan 0.000 0.457 178 Q N -0.434 119.447 119.800 0.135 0.000 2.061 178 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 178 Q C 2.397 178.475 176.000 0.129 0.000 0.984 178 Q CA 1.959 57.875 55.803 0.188 0.000 0.846 178 Q CB -0.430 28.426 28.738 0.196 0.000 0.902 178 Q HN 0.513 nan 8.270 nan 0.000 0.421 179 V N 0.260 120.237 119.914 0.105 0.000 2.287 179 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 179 V C 1.964 178.090 176.094 0.053 0.000 1.053 179 V CA 2.065 64.406 62.300 0.070 0.000 1.027 179 V CB -0.681 31.179 31.823 0.062 0.000 0.646 179 V HN 0.394 nan 8.190 nan 0.000 0.447 180 Y N 0.357 120.639 120.300 -0.029 0.000 2.128 180 Y HA -0.277 4.273 4.550 -0.000 0.000 0.284 180 Y C 2.281 178.125 175.900 -0.093 0.000 1.154 180 Y CA 2.040 60.107 58.100 -0.056 0.000 1.149 180 Y CB -0.186 38.240 38.460 -0.055 0.000 0.976 180 Y HN 0.182 nan 8.280 nan 0.000 0.505 181 I N 0.104 120.718 120.570 0.073 0.000 2.179 181 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 181 I C 2.152 178.149 176.117 -0.200 0.000 1.088 181 I CA 1.935 63.162 61.300 -0.121 0.000 1.357 181 I CB -0.372 37.472 38.000 -0.261 0.000 1.051 181 I HN 0.314 nan 8.210 nan 0.000 0.409 182 E N 0.234 120.369 120.200 -0.107 0.000 2.072 182 E HA -0.218 4.132 4.350 -0.000 0.000 0.190 182 E C 2.250 178.790 176.600 -0.101 0.000 0.982 182 E CA 0.749 57.111 56.400 -0.064 0.000 0.803 182 E CB -0.117 29.596 29.700 0.021 0.000 0.755 182 E HN 0.326 nan 8.360 nan 0.000 0.453 183 R N 0.923 121.343 120.500 -0.134 0.000 2.115 183 R HA -0.064 4.276 4.340 -0.000 0.000 0.230 183 R C 0.735 176.899 176.300 -0.227 0.000 1.111 183 R CA 1.459 57.463 56.100 -0.160 0.000 0.976 183 R CB 0.059 30.264 30.300 -0.159 0.000 0.870 183 R HN 0.065 nan 8.270 nan 0.000 0.445 184 N N -0.642 117.858 118.700 -0.334 0.000 2.230 184 N HA 0.155 4.895 4.740 -0.000 0.000 0.202 184 N C -0.066 175.294 175.510 -0.250 0.000 1.119 184 N CA 0.622 53.465 53.050 -0.344 0.000 0.851 184 N CB 1.450 39.605 38.487 -0.554 0.000 0.990 184 N HN 0.374 nan 8.380 nan 0.000 0.497 185 G N 1.093 109.770 108.800 -0.205 0.000 2.356 185 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.296 185 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.296 185 G C -0.110 174.667 174.900 -0.204 0.000 1.022 185 G CA 0.097 45.102 45.100 -0.158 0.000 0.961 185 G HN 0.263 nan 8.290 nan 0.000 0.510 186 L N -1.130 119.898 121.223 -0.326 0.000 2.452 186 L HA 0.343 4.683 4.340 -0.000 0.000 0.267 186 L C 1.491 178.096 176.870 -0.443 0.000 1.188 186 L CA -0.664 53.839 54.840 -0.563 0.000 0.821 186 L CB 0.272 41.764 42.059 -0.944 0.000 1.102 186 L HN 0.411 nan 8.230 nan 0.000 0.470 187 Y N -0.817 119.454 120.300 -0.048 0.000 4.079 187 Y HA -0.251 4.299 4.550 0.000 0.000 0.223 187 Y C 0.603 176.523 175.900 0.033 0.000 1.155 187 Y CA 0.309 58.410 58.100 0.001 0.000 1.805 187 Y CB -2.393 36.075 38.460 0.015 0.000 1.571 187 Y HN 0.577 nan 8.280 nan 0.000 0.654 188 E N 0.000 120.258 120.200 0.097 0.000 2.725 188 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 188 E CA 0.000 56.452 56.400 0.087 0.000 0.976 188 E CB 0.000 29.729 29.700 0.048 0.000 0.812 188 E HN 0.000 nan 8.360 nan 0.000 0.440