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 2cyf_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKXXXX XXTNALHFVF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FDATFTFXIK DATA SEQUENCE SSDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.020 19.000 0.034 0.000 0.831 2 D N 1.026 121.420 120.400 -0.008 0.000 2.370 2 D HA 0.353 4.988 4.640 -0.009 0.000 0.235 2 D C 0.208 176.516 176.300 0.015 0.000 1.228 2 D CA 1.069 55.060 54.000 -0.015 0.000 0.884 2 D CB 0.396 41.151 40.800 -0.074 0.000 1.201 2 D HN 0.402 nan 8.370 nan 0.000 0.456 3 T N 1.639 116.210 114.554 0.029 0.000 2.771 3 T HA 0.452 4.796 4.350 -0.009 0.000 0.281 3 T C -0.067 174.656 174.700 0.038 0.000 0.982 3 T CA -0.593 61.545 62.100 0.063 0.000 0.978 3 T CB 0.635 69.556 68.868 0.087 0.000 0.930 3 T HN 0.097 nan 8.240 nan 0.000 0.447 4 I N 3.804 124.403 120.570 0.048 0.000 2.465 4 I HA 0.466 4.630 4.170 -0.009 0.000 0.291 4 I C -0.368 175.812 176.117 0.105 0.000 1.014 4 I CA -0.890 60.400 61.300 -0.017 0.000 1.093 4 I CB 1.923 39.694 38.000 -0.381 0.000 1.267 4 I HN 0.306 nan 8.210 nan 0.000 0.431 5 V N 5.112 125.080 119.914 0.090 0.000 2.495 5 V HA 0.874 4.989 4.120 -0.009 0.000 0.298 5 V C 0.069 176.232 176.094 0.115 0.000 1.031 5 V CA -0.437 61.941 62.300 0.130 0.000 0.871 5 V CB 1.739 33.637 31.823 0.124 0.000 0.988 5 V HN 0.921 nan 8.190 nan 0.000 0.432 6 A N 4.107 127.029 122.820 0.169 0.000 2.572 6 A HA 0.876 5.191 4.320 -0.009 0.000 0.295 6 A C -1.401 176.317 177.584 0.223 0.000 1.072 6 A CA -0.553 51.583 52.037 0.167 0.000 0.691 6 A CB 2.147 21.219 19.000 0.120 0.000 1.291 6 A HN 0.591 nan 8.150 nan 0.000 0.404 7 V N 2.358 122.437 119.914 0.275 0.000 2.357 7 V HA 0.411 4.525 4.120 -0.009 0.000 0.284 7 V C -0.135 176.067 176.094 0.179 0.000 1.018 7 V CA -0.338 62.111 62.300 0.248 0.000 0.841 7 V CB 1.121 33.140 31.823 0.327 0.000 0.991 7 V HN 0.973 nan 8.190 nan 0.000 0.437 8 E N 5.303 125.566 120.200 0.104 0.000 2.191 8 E HA 0.643 4.987 4.350 -0.009 0.000 0.278 8 E C -1.409 175.146 176.600 -0.075 0.000 0.972 8 E CA -0.958 55.465 56.400 0.040 0.000 0.804 8 E CB 1.848 31.587 29.700 0.065 0.000 1.110 8 E HN 0.361 nan 8.360 nan 0.000 0.394 9 L N 3.296 124.431 121.223 -0.147 0.000 2.321 9 L HA 0.236 4.570 4.340 -0.009 0.000 0.272 9 L C -0.625 176.249 176.870 0.006 0.000 1.050 9 L CA -0.211 54.420 54.840 -0.347 0.000 0.893 9 L CB 0.706 42.412 42.059 -0.588 0.000 1.272 9 L HN 0.612 nan 8.230 nan 0.000 0.435 10 D N 0.975 121.367 120.400 -0.013 0.000 2.443 10 D HA 0.147 4.782 4.640 -0.009 0.000 0.221 10 D C 1.177 177.512 176.300 0.059 0.000 1.097 10 D CA -0.091 53.855 54.000 -0.090 0.000 0.865 10 D CB 1.287 41.780 40.800 -0.511 0.000 1.034 10 D HN 0.562 nan 8.370 nan 0.000 0.511 11 T N 0.964 115.638 114.554 0.200 0.000 3.088 11 T HA 0.008 4.353 4.350 -0.009 0.000 0.259 11 T C 0.575 175.372 174.700 0.162 0.000 1.122 11 T CA 0.248 62.455 62.100 0.178 0.000 1.095 11 T CB -0.161 68.811 68.868 0.172 0.000 0.930 11 T HN 0.368 nan 8.240 nan 0.000 0.508 12 Y N 2.855 123.181 120.300 0.044 0.000 2.329 12 Y HA 0.450 4.995 4.550 -0.009 0.000 0.328 12 Y C -2.929 173.014 175.900 0.072 0.000 0.992 12 Y CA -3.038 55.084 58.100 0.037 0.000 1.151 12 Y CB 2.051 40.537 38.460 0.043 0.000 1.150 12 Y HN -0.084 nan 8.280 nan 0.000 0.450 13 P HA 0.157 nan 4.420 nan 0.000 0.276 13 P C -1.391 175.793 177.300 -0.192 0.000 1.264 13 P CA 0.036 63.014 63.100 -0.204 0.000 0.769 13 P CB 0.458 31.998 31.700 -0.265 0.000 0.840 14 N N 1.562 120.293 118.700 0.051 0.000 2.817 14 N HA 0.125 4.859 4.740 -0.009 0.000 0.234 14 N C 1.058 176.573 175.510 0.008 0.000 1.066 14 N CA -0.312 52.801 53.050 0.105 0.000 0.926 14 N CB 0.354 38.940 38.487 0.165 0.000 1.176 14 N HN 0.307 nan 8.380 nan 0.000 0.506 15 T N -2.915 111.616 114.554 -0.039 0.000 3.072 15 T HA -0.137 4.208 4.350 -0.009 0.000 0.266 15 T C 1.025 175.695 174.700 -0.050 0.000 1.127 15 T CA 0.633 62.688 62.100 -0.074 0.000 1.107 15 T CB -0.138 68.670 68.868 -0.100 0.000 0.910 15 T HN 0.415 nan 8.240 nan 0.000 0.513 16 D N 1.810 122.197 120.400 -0.021 0.000 2.328 16 D HA 0.040 4.675 4.640 -0.009 0.000 0.221 16 D C 1.305 177.593 176.300 -0.021 0.000 1.072 16 D CA -0.335 53.653 54.000 -0.020 0.000 0.850 16 D CB -0.664 40.130 40.800 -0.009 0.000 0.922 16 D HN 0.710 nan 8.370 nan 0.000 0.516 17 I N -4.516 116.043 120.570 -0.019 0.000 3.889 17 I HA 0.593 4.758 4.170 -0.009 0.000 0.332 17 I C 1.182 177.267 176.117 -0.054 0.000 1.493 17 I CA -0.194 61.086 61.300 -0.032 0.000 1.158 17 I CB 0.214 38.203 38.000 -0.019 0.000 1.117 17 I HN 0.008 nan 8.210 nan 0.000 0.411 18 G N 0.761 109.520 108.800 -0.067 0.000 2.179 18 G HA2 -0.261 3.693 3.960 -0.009 0.000 0.260 18 G HA3 -0.261 3.693 3.960 -0.009 0.000 0.260 18 G C -0.128 174.685 174.900 -0.144 0.000 0.977 18 G CA 0.233 45.275 45.100 -0.097 0.000 0.641 18 G HN 0.517 nan 8.290 nan 0.000 0.533 19 D N 1.912 122.231 120.400 -0.135 0.000 2.478 19 D HA 0.339 4.973 4.640 -0.009 0.000 0.234 19 D C -1.110 174.960 176.300 -0.382 0.000 1.154 19 D CA -0.450 53.399 54.000 -0.252 0.000 0.874 19 D CB 0.853 41.604 40.800 -0.081 0.000 1.198 19 D HN 0.273 nan 8.370 nan 0.000 0.455 20 P HA 0.026 nan 4.420 nan 0.000 0.273 20 P C -0.208 176.678 177.300 -0.691 0.000 1.250 20 P CA -0.309 62.350 63.100 -0.734 0.000 0.793 20 P CB 0.410 31.445 31.700 -1.108 0.000 1.011 21 S N -0.010 115.311 115.700 -0.633 0.000 2.849 21 S HA 0.310 4.775 4.470 -0.009 0.000 0.244 21 S C -0.418 174.075 174.600 -0.179 0.000 1.297 21 S CA -0.447 57.563 58.200 -0.317 0.000 1.241 21 S CB -1.593 61.523 63.200 -0.140 0.000 0.958 21 S HN 0.449 nan 8.310 nan 0.000 0.489 22 Y N -4.292 116.010 120.300 0.003 0.000 2.677 22 Y HA 0.700 5.245 4.550 -0.008 0.000 0.334 22 Y C -3.493 172.525 175.900 0.197 0.000 1.196 22 Y CA -3.025 55.101 58.100 0.044 0.000 1.059 22 Y CB -0.292 38.198 38.460 0.049 0.000 1.315 22 Y HN -0.066 nan 8.280 nan 0.000 0.455 23 P HA 0.169 nan 4.420 nan 0.000 0.267 23 P C -0.861 176.792 177.300 0.589 0.000 1.200 23 P CA 0.798 64.088 63.100 0.317 0.000 0.772 23 P CB 0.246 31.994 31.700 0.080 0.000 0.855 24 H N 0.610 119.988 119.070 0.514 0.000 3.037 24 H HA 0.479 5.029 4.556 -0.010 0.000 0.336 24 H C -0.846 174.708 175.328 0.377 0.000 1.323 24 H CA -1.095 55.245 56.048 0.486 0.000 1.159 24 H CB 0.435 30.397 29.762 0.333 0.000 1.882 24 H HN 0.318 nan 8.280 nan 0.000 0.535 25 I N -0.398 120.335 120.570 0.272 0.000 2.498 25 I HA 0.864 5.029 4.170 -0.009 0.000 0.301 25 I C -0.046 176.176 176.117 0.174 0.000 0.984 25 I CA -0.776 60.541 61.300 0.028 0.000 1.204 25 I CB 2.005 39.901 38.000 -0.173 0.000 1.362 25 I HN 0.745 nan 8.210 nan 0.000 0.471 26 G N 5.224 114.100 108.800 0.125 0.000 2.706 26 G HA2 0.665 4.620 3.960 -0.009 0.000 0.297 26 G HA3 0.665 4.620 3.960 -0.009 0.000 0.297 26 G C -1.374 173.592 174.900 0.109 0.000 1.403 26 G CA -0.784 44.407 45.100 0.152 0.000 0.954 26 G HN 0.635 nan 8.290 nan 0.000 0.500 27 I N 1.678 122.295 120.570 0.078 0.000 2.321 27 I HA 0.268 4.433 4.170 -0.009 0.000 0.291 27 I C -0.967 175.161 176.117 0.019 0.000 0.998 27 I CA -0.643 60.707 61.300 0.083 0.000 1.227 27 I CB 1.725 39.790 38.000 0.109 0.000 1.368 27 I HN 0.198 nan 8.210 nan 0.000 0.466 28 D N 7.805 128.263 120.400 0.096 0.000 2.344 28 D HA 0.428 5.063 4.640 -0.009 0.000 0.239 28 D C -0.397 175.986 176.300 0.139 0.000 1.064 28 D CA -0.164 53.894 54.000 0.098 0.000 0.829 28 D CB 2.184 43.120 40.800 0.225 0.000 1.129 28 D HN 0.156 nan 8.370 nan 0.000 0.506 29 I N 2.480 123.092 120.570 0.071 0.000 2.405 29 I HA 0.148 4.313 4.170 -0.009 0.000 0.280 29 I C 0.740 176.926 176.117 0.116 0.000 1.027 29 I CA -0.489 60.885 61.300 0.122 0.000 1.161 29 I CB 0.684 38.760 38.000 0.128 0.000 1.300 29 I HN 0.441 nan 8.210 nan 0.000 0.463 30 K N 1.739 122.272 120.400 0.222 0.000 3.274 30 K HA -0.191 4.123 4.320 -0.009 0.000 0.300 30 K C 0.203 176.859 176.600 0.093 0.000 1.230 30 K CA 0.887 57.324 56.287 0.250 0.000 0.884 30 K CB -0.926 31.658 32.500 0.141 0.000 1.242 30 K HN 0.620 nan 8.250 nan 0.000 0.467 31 S N -0.588 114.990 115.700 -0.203 0.000 2.543 31 S HA 0.287 4.751 4.470 -0.009 0.000 0.273 31 S C 0.368 174.299 174.600 -1.114 0.000 1.152 31 S CA -0.380 57.377 58.200 -0.738 0.000 0.910 31 S CB 2.259 65.256 63.200 -0.338 0.000 1.105 31 S HN 0.061 nan 8.310 nan 0.000 0.465 32 V N 4.517 123.461 119.914 -1.617 0.000 2.720 32 V HA 0.065 4.180 4.120 -0.009 0.000 0.256 32 V C 1.022 176.951 176.094 -0.274 0.000 1.082 32 V CA 1.552 63.439 62.300 -0.689 0.000 1.101 32 V CB -0.530 31.067 31.823 -0.377 0.000 0.693 32 V HN 0.729 nan 8.190 nan 0.000 0.479 33 R N 1.391 121.721 120.500 -0.283 0.000 2.272 33 R HA 0.231 4.566 4.340 -0.009 0.000 0.334 33 R C 0.430 176.644 176.300 -0.144 0.000 1.117 33 R CA -0.066 55.937 56.100 -0.162 0.000 0.966 33 R CB 0.352 30.564 30.300 -0.148 0.000 1.049 33 R HN 0.329 nan 8.270 nan 0.000 0.477 34 S N 3.047 118.693 115.700 -0.091 0.000 2.558 34 S HA -0.022 4.443 4.470 -0.009 0.000 0.293 34 S C 1.135 175.640 174.600 -0.158 0.000 1.292 34 S CA -0.278 57.871 58.200 -0.086 0.000 1.063 34 S CB 0.682 63.880 63.200 -0.004 0.000 0.831 34 S HN 0.433 nan 8.310 nan 0.000 0.499 35 K N 1.432 121.664 120.400 -0.280 0.000 2.211 35 K HA 0.091 4.406 4.320 -0.009 0.000 0.203 35 K C 0.516 176.901 176.600 -0.357 0.000 1.050 35 K CA 1.091 57.100 56.287 -0.463 0.000 0.945 35 K CB -0.138 31.682 32.500 -1.133 0.000 0.732 35 K HN 0.503 nan 8.250 nan 0.000 0.451 36 K N -0.126 120.135 120.400 -0.233 0.000 2.542 36 K HA 0.233 4.548 4.320 -0.009 0.000 0.259 36 K C -1.336 175.273 176.600 0.015 0.000 0.932 36 K CA -0.334 55.920 56.287 -0.055 0.000 0.820 36 K CB 1.710 34.236 32.500 0.042 0.000 1.345 36 K HN 0.031 nan 8.250 nan 0.000 0.432 37 T N -0.360 114.228 114.554 0.058 0.000 2.865 37 T HA 0.929 5.274 4.350 -0.009 0.000 0.294 37 T C -1.132 173.669 174.700 0.169 0.000 1.119 37 T CA -0.859 61.317 62.100 0.127 0.000 1.007 37 T CB 1.786 70.702 68.868 0.080 0.000 1.225 37 T HN 0.648 nan 8.240 nan 0.000 0.515 38 A N 1.048 124.015 122.820 0.244 0.000 2.486 38 A HA 0.731 5.046 4.320 -0.009 0.000 0.300 38 A C -0.449 177.355 177.584 0.366 0.000 1.048 38 A CA -1.033 51.152 52.037 0.247 0.000 0.696 38 A CB 1.521 20.623 19.000 0.170 0.000 1.278 38 A HN 1.066 nan 8.150 nan 0.000 0.405 39 K N 0.929 121.489 120.400 0.267 0.000 2.451 39 K HA 0.172 4.487 4.320 -0.009 0.000 0.280 39 K C -1.186 175.597 176.600 0.304 0.000 1.020 39 K CA 0.298 56.673 56.287 0.147 0.000 1.008 39 K CB 0.386 32.621 32.500 -0.442 0.000 0.917 39 K HN 0.639 nan 8.250 nan 0.000 0.478 40 W N 5.418 126.813 121.300 0.158 0.000 2.715 40 W HA 0.277 4.932 4.660 -0.009 0.000 0.331 40 W C -1.353 175.252 176.519 0.143 0.000 1.031 40 W CA -1.307 56.128 57.345 0.149 0.000 1.237 40 W CB 0.845 30.403 29.460 0.164 0.000 1.378 40 W HN 0.571 nan 8.180 nan 0.000 0.454 41 N N 6.337 124.947 118.700 -0.151 0.000 2.521 41 N HA 0.131 4.866 4.740 -0.009 0.000 0.236 41 N C -0.267 174.839 175.510 -0.673 0.000 1.067 41 N CA -0.154 52.700 53.050 -0.327 0.000 0.939 41 N CB 0.403 38.825 38.487 -0.108 0.000 1.201 41 N HN 0.444 nan 8.380 nan 0.000 0.511 42 M N 2.670 121.643 119.600 -1.044 0.000 2.217 42 M HA 0.101 4.576 4.480 -0.009 0.000 0.352 42 M C -0.729 175.316 176.300 -0.426 0.000 1.376 42 M CA 0.343 55.128 55.300 -0.858 0.000 1.107 42 M CB 0.134 32.151 32.600 -0.972 0.000 1.723 42 M HN 0.508 nan 8.290 nan 0.000 0.461 43 Q N 4.436 123.913 119.800 -0.538 0.000 2.398 43 Q HA 0.245 4.580 4.340 -0.009 0.000 0.251 43 Q C -0.263 175.541 176.000 -0.326 0.000 0.999 43 Q CA -0.306 55.138 55.803 -0.598 0.000 0.874 43 Q CB 0.731 28.822 28.738 -1.078 0.000 1.215 43 Q HN 0.645 nan 8.270 nan 0.000 0.470 44 N N 1.366 119.958 118.700 -0.179 0.000 2.359 44 N HA -0.083 4.652 4.740 -0.009 0.000 0.261 44 N C 0.775 176.257 175.510 -0.047 0.000 1.267 44 N CA 1.204 54.211 53.050 -0.071 0.000 0.864 44 N CB 0.320 38.769 38.487 -0.063 0.000 1.063 44 N HN 0.928 nan 8.380 nan 0.000 0.474 45 G N 2.253 111.065 108.800 0.020 0.000 2.184 45 G HA2 -0.239 3.716 3.960 -0.009 0.000 0.264 45 G HA3 -0.239 3.716 3.960 -0.009 0.000 0.264 45 G C -0.161 174.759 174.900 0.033 0.000 0.975 45 G CA 0.230 45.349 45.100 0.032 0.000 0.642 45 G HN 0.557 nan 8.290 nan 0.000 0.536 46 K N 0.288 120.696 120.400 0.013 0.000 2.098 46 K HA 0.632 4.947 4.320 -0.009 0.000 0.261 46 K C 0.408 177.122 176.600 0.190 0.000 0.987 46 K CA -0.789 55.527 56.287 0.047 0.000 0.916 46 K CB 1.881 34.317 32.500 -0.107 0.000 1.039 46 K HN 0.103 nan 8.250 nan 0.000 0.455 47 V N 1.917 121.908 119.914 0.128 0.000 2.455 47 V HA 0.277 4.392 4.120 -0.009 0.000 0.273 47 V C 0.877 176.860 176.094 -0.185 0.000 1.045 47 V CA -0.377 61.908 62.300 -0.025 0.000 0.976 47 V CB 0.818 32.631 31.823 -0.016 0.000 0.993 47 V HN 0.825 nan 8.190 nan 0.000 0.475 48 G N 3.405 111.668 108.800 -0.895 0.000 2.461 48 G HA2 0.639 4.594 3.960 -0.009 0.000 0.329 48 G HA3 0.639 4.594 3.960 -0.009 0.000 0.329 48 G C -0.546 173.697 174.900 -1.094 0.000 1.170 48 G CA -0.396 43.785 45.100 -1.531 0.000 0.935 48 G HN 0.582 nan 8.290 nan 0.000 0.492 49 T N 0.120 114.320 114.554 -0.590 0.000 2.848 49 T HA 0.640 4.985 4.350 -0.009 0.000 0.285 49 T C -0.150 174.338 174.700 -0.354 0.000 0.995 49 T CA -0.139 61.732 62.100 -0.382 0.000 0.970 49 T CB 1.648 70.333 68.868 -0.306 0.000 0.976 49 T HN 0.883 nan 8.240 nan 0.000 0.441 50 A N 3.244 125.711 122.820 -0.588 0.000 2.317 50 A HA 0.722 5.037 4.320 -0.009 0.000 0.327 50 A C -0.680 176.512 177.584 -0.654 0.000 1.178 50 A CA -0.724 50.907 52.037 -0.677 0.000 0.817 50 A CB 0.631 18.942 19.000 -1.149 0.000 1.189 50 A HN 0.908 nan 8.150 nan 0.000 0.489 51 H N 1.802 120.757 119.070 -0.192 0.000 2.529 51 H HA 0.538 5.089 4.556 -0.009 0.000 0.348 51 H C -1.348 173.947 175.328 -0.055 0.000 1.079 51 H CA -0.243 55.745 56.048 -0.099 0.000 1.198 51 H CB 1.686 31.406 29.762 -0.070 0.000 1.521 51 H HN 0.506 nan 8.280 nan 0.000 0.514 52 I N 4.084 124.710 120.570 0.094 0.000 2.465 52 I HA 0.338 4.503 4.170 -0.009 0.000 0.291 52 I C -0.289 175.906 176.117 0.129 0.000 1.014 52 I CA -0.241 61.135 61.300 0.126 0.000 1.093 52 I CB 2.039 40.120 38.000 0.135 0.000 1.267 52 I HN 0.372 nan 8.210 nan 0.000 0.431 53 I N 5.985 126.619 120.570 0.107 0.000 2.569 53 I HA 0.416 4.581 4.170 -0.009 0.000 0.290 53 I C -1.508 174.572 176.117 -0.062 0.000 1.088 53 I CA -0.768 60.528 61.300 -0.006 0.000 1.047 53 I CB 2.101 40.078 38.000 -0.039 0.000 1.237 53 I HN 0.485 nan 8.210 nan 0.000 0.421 54 Y N 6.265 126.262 120.300 -0.506 0.000 2.504 54 Y HA 0.571 5.117 4.550 -0.005 0.000 0.344 54 Y C -1.270 174.339 175.900 -0.484 0.000 1.023 54 Y CA -0.675 57.060 58.100 -0.608 0.000 1.020 54 Y CB 1.856 39.591 38.460 -1.208 0.000 1.282 54 Y HN 0.750 nan 8.280 nan 0.000 0.454 55 N N 0.074 118.071 118.700 -1.171 0.000 2.357 55 N HA 0.298 5.033 4.740 -0.009 0.000 0.284 55 N C -0.377 174.518 175.510 -1.026 0.000 1.236 55 N CA -0.318 52.205 53.050 -0.879 0.000 0.774 55 N CB 1.823 40.057 38.487 -0.421 0.000 1.534 55 N HN 0.421 nan 8.380 nan 0.000 0.478 56 S N -0.483 114.958 115.700 -0.432 0.000 2.507 56 S HA -0.066 4.399 4.470 -0.009 0.000 0.235 56 S C 1.119 175.605 174.600 -0.190 0.000 0.988 56 S CA 0.667 58.756 58.200 -0.186 0.000 0.944 56 S CB -0.532 62.675 63.200 0.012 0.000 0.762 56 S HN 0.390 nan 8.310 nan 0.000 0.526 57 V N 1.741 121.516 119.914 -0.233 0.000 2.326 57 V HA 0.187 4.302 4.120 -0.009 0.000 0.238 57 V C 2.847 178.836 176.094 -0.175 0.000 1.038 57 V CA 1.549 63.750 62.300 -0.165 0.000 1.032 57 V CB -1.522 30.217 31.823 -0.141 0.000 0.675 57 V HN 0.577 nan 8.190 nan 0.000 0.467 58 G N -1.033 107.636 108.800 -0.218 0.000 2.572 58 G HA2 -0.120 3.834 3.960 -0.009 0.000 0.216 58 G HA3 -0.120 3.834 3.960 -0.009 0.000 0.216 58 G C 0.726 175.510 174.900 -0.193 0.000 1.133 58 G CA 0.245 45.234 45.100 -0.184 0.000 0.791 58 G HN 0.577 nan 8.290 nan 0.000 0.538 59 K N -0.674 119.551 120.400 -0.291 0.000 3.419 59 K HA -0.209 4.105 4.320 -0.009 0.000 0.272 59 K C 0.061 176.618 176.600 -0.071 0.000 0.973 59 K CA 0.519 56.696 56.287 -0.184 0.000 0.749 59 K CB -0.916 31.550 32.500 -0.057 0.000 1.403 59 K HN 0.487 nan 8.250 nan 0.000 0.456 60 R N 1.616 122.034 120.500 -0.136 0.000 2.500 60 R HA 0.254 4.589 4.340 -0.009 0.000 0.299 60 R C -1.272 175.102 176.300 0.123 0.000 1.038 60 R CA -0.902 55.197 56.100 -0.002 0.000 0.903 60 R CB 0.856 31.123 30.300 -0.055 0.000 1.177 60 R HN 0.147 nan 8.270 nan 0.000 0.455 61 L N 3.330 124.735 121.223 0.304 0.000 2.313 61 L HA 0.405 4.740 4.340 -0.009 0.000 0.282 61 L C -1.068 175.939 176.870 0.229 0.000 1.092 61 L CA 0.662 55.713 54.840 0.352 0.000 0.831 61 L CB 1.419 43.699 42.059 0.368 0.000 1.159 61 L HN 0.546 nan 8.230 nan 0.000 0.442 62 S N 3.545 119.346 115.700 0.169 0.000 2.542 62 S HA 0.963 5.428 4.470 -0.009 0.000 0.293 62 S C -0.823 173.853 174.600 0.126 0.000 1.089 62 S CA -0.384 57.889 58.200 0.123 0.000 0.961 62 S CB 1.850 65.086 63.200 0.060 0.000 1.062 62 S HN 0.933 nan 8.310 nan 0.000 0.483 63 A N 1.584 124.466 122.820 0.103 0.000 2.515 63 A HA 0.840 5.154 4.320 -0.009 0.000 0.298 63 A C -1.291 176.315 177.584 0.035 0.000 1.059 63 A CA -0.751 51.331 52.037 0.076 0.000 0.698 63 A CB 1.227 20.276 19.000 0.082 0.000 1.289 63 A HN 0.771 nan 8.150 nan 0.000 0.404 64 V N 0.273 120.201 119.914 0.024 0.000 2.709 64 V HA 0.751 4.866 4.120 -0.009 0.000 0.308 64 V C -0.533 175.533 176.094 -0.047 0.000 1.062 64 V CA -0.803 61.504 62.300 0.012 0.000 0.901 64 V CB 1.372 33.231 31.823 0.060 0.000 1.003 64 V HN 0.698 nan 8.190 nan 0.000 0.425 65 V N 3.332 123.181 119.914 -0.108 0.000 2.495 65 V HA 0.840 4.955 4.120 -0.009 0.000 0.298 65 V C 0.122 176.200 176.094 -0.028 0.000 1.031 65 V CA -0.062 62.131 62.300 -0.177 0.000 0.871 65 V CB 1.815 33.335 31.823 -0.504 0.000 0.988 65 V HN 1.192 nan 8.190 nan 0.000 0.432 66 S N 3.919 119.577 115.700 -0.071 0.000 2.627 66 S HA 0.856 5.321 4.470 -0.009 0.000 0.283 66 S C -1.540 172.933 174.600 -0.212 0.000 1.127 66 S CA -0.749 57.447 58.200 -0.006 0.000 0.863 66 S CB 1.980 65.211 63.200 0.052 0.000 1.121 66 S HN 0.397 nan 8.310 nan 0.000 0.479 67 Y N 0.224 120.589 120.300 0.108 0.000 2.562 67 Y HA 0.506 5.051 4.550 -0.009 0.000 0.343 67 Y C -1.933 173.989 175.900 0.036 0.000 1.025 67 Y CA -2.098 56.034 58.100 0.053 0.000 1.082 67 Y CB 1.676 40.179 38.460 0.071 0.000 1.264 67 Y HN 0.429 nan 8.280 nan 0.000 0.478 68 P HA -0.183 nan 4.420 nan 0.000 0.218 68 P C 0.606 177.965 177.300 0.099 0.000 1.146 68 P CA 2.057 65.226 63.100 0.114 0.000 0.813 68 P CB 0.047 31.803 31.700 0.093 0.000 0.778 69 N N -1.712 117.054 118.700 0.111 0.000 2.550 69 N HA -0.029 4.705 4.740 -0.009 0.000 0.186 69 N C 1.265 176.822 175.510 0.078 0.000 1.110 69 N CA 0.839 53.932 53.050 0.073 0.000 0.912 69 N CB -0.381 38.133 38.487 0.045 0.000 0.968 69 N HN 0.136 nan 8.380 nan 0.000 0.448 70 G N 0.062 108.927 108.800 0.107 0.000 2.201 70 G HA2 -0.213 3.742 3.960 -0.009 0.000 0.212 70 G HA3 -0.213 3.742 3.960 -0.009 0.000 0.212 70 G C -0.727 174.241 174.900 0.113 0.000 0.994 70 G CA -0.032 45.123 45.100 0.093 0.000 0.644 70 G HN 0.396 nan 8.290 nan 0.000 0.508 71 D N 0.873 121.362 120.400 0.149 0.000 2.414 71 D HA 0.568 5.202 4.640 -0.009 0.000 0.242 71 D C 0.472 176.905 176.300 0.222 0.000 1.129 71 D CA 1.383 55.483 54.000 0.168 0.000 0.885 71 D CB 1.590 42.496 40.800 0.176 0.000 1.198 71 D HN 0.446 nan 8.370 nan 0.000 0.437 72 S N 0.027 115.845 115.700 0.196 0.000 2.588 72 S HA 0.762 5.227 4.470 -0.009 0.000 0.269 72 S C -1.911 172.806 174.600 0.195 0.000 1.157 72 S CA -0.692 57.632 58.200 0.206 0.000 0.824 72 S CB 1.335 64.613 63.200 0.130 0.000 1.126 72 S HN 0.487 nan 8.310 nan 0.000 0.464 73 A N 1.748 124.680 122.820 0.185 0.000 2.414 73 A HA 0.855 5.170 4.320 -0.009 0.000 0.306 73 A C -0.623 177.004 177.584 0.072 0.000 1.054 73 A CA -0.589 51.542 52.037 0.158 0.000 0.724 73 A CB 1.858 21.010 19.000 0.254 0.000 1.267 73 A HN 0.767 nan 8.150 nan 0.000 0.418 74 T N 0.834 115.433 114.554 0.074 0.000 2.893 74 T HA 0.635 4.980 4.350 -0.009 0.000 0.293 74 T C -1.328 173.415 174.700 0.072 0.000 1.027 74 T CA -0.460 61.673 62.100 0.055 0.000 0.988 74 T CB 1.599 70.497 68.868 0.050 0.000 1.043 74 T HN 1.204 nan 8.240 nan 0.000 0.461 75 V N 1.912 121.871 119.914 0.074 0.000 2.888 75 V HA 0.843 4.957 4.120 -0.009 0.000 0.309 75 V C -1.282 174.880 176.094 0.114 0.000 1.114 75 V CA -0.241 62.118 62.300 0.099 0.000 0.940 75 V CB 2.441 34.328 31.823 0.107 0.000 1.021 75 V HN 0.942 nan 8.190 nan 0.000 0.426 76 S N 4.489 120.271 115.700 0.136 0.000 2.546 76 S HA 0.750 5.215 4.470 -0.009 0.000 0.274 76 S C -2.037 172.708 174.600 0.241 0.000 1.121 76 S CA -0.404 57.889 58.200 0.155 0.000 0.887 76 S CB 1.783 65.041 63.200 0.098 0.000 1.094 76 S HN 0.810 nan 8.310 nan 0.000 0.474 77 Y N 1.625 121.977 120.300 0.086 0.000 2.396 77 Y HA 0.376 4.920 4.550 -0.009 0.000 0.332 77 Y C -1.530 174.425 175.900 0.092 0.000 1.034 77 Y CA -1.133 57.017 58.100 0.084 0.000 1.057 77 Y CB 1.096 39.613 38.460 0.094 0.000 1.220 77 Y HN 0.518 nan 8.280 nan 0.000 0.440 78 D N 4.970 125.095 120.400 -0.459 0.000 2.339 78 D HA 0.398 5.033 4.640 -0.009 0.000 0.256 78 D C -0.989 174.972 176.300 -0.564 0.000 1.214 78 D CA 0.681 54.454 54.000 -0.378 0.000 0.877 78 D CB 1.467 42.111 40.800 -0.260 0.000 1.111 78 D HN 0.360 nan 8.370 nan 0.000 0.478 79 V N 2.529 122.327 119.914 -0.194 0.000 3.000 79 V HA 0.172 4.286 4.120 -0.009 0.000 0.300 79 V C -1.700 174.453 176.094 0.097 0.000 1.251 79 V CA -0.875 61.379 62.300 -0.078 0.000 0.972 79 V CB 2.643 34.496 31.823 0.049 0.000 1.065 79 V HN 0.300 nan 8.190 nan 0.000 0.431 80 D N 5.070 125.495 120.400 0.042 0.000 2.456 80 D HA 0.319 4.954 4.640 -0.009 0.000 0.219 80 D C 1.074 177.371 176.300 -0.005 0.000 1.126 80 D CA -0.060 53.974 54.000 0.057 0.000 0.890 80 D CB 1.126 41.911 40.800 -0.024 0.000 1.025 80 D HN 0.578 nan 8.370 nan 0.000 0.511 81 L N 2.297 123.516 121.223 -0.006 0.000 2.362 81 L HA -0.095 4.240 4.340 -0.009 0.000 0.219 81 L C 1.281 178.026 176.870 -0.209 0.000 1.134 81 L CA 0.450 55.220 54.840 -0.116 0.000 0.807 81 L CB -0.010 41.867 42.059 -0.303 0.000 0.927 81 L HN 0.256 nan 8.230 nan 0.000 0.447 82 D N 0.274 120.433 120.400 -0.402 0.000 2.221 82 D HA -0.160 4.474 4.640 -0.009 0.000 0.204 82 D C 1.547 177.395 176.300 -0.753 0.000 0.982 82 D CA 0.986 54.330 54.000 -1.093 0.000 0.857 82 D CB -0.095 40.157 40.800 -0.913 0.000 0.934 82 D HN 0.269 nan 8.370 nan 0.000 0.475 83 N N -0.491 118.016 118.700 -0.323 0.000 2.280 83 N HA 0.001 4.736 4.740 -0.009 0.000 0.192 83 N C 1.399 176.887 175.510 -0.037 0.000 1.109 83 N CA 0.092 53.050 53.050 -0.153 0.000 0.855 83 N CB 1.402 39.829 38.487 -0.099 0.000 0.974 83 N HN 0.206 nan 8.380 nan 0.000 0.482 84 V N -1.217 118.690 119.914 -0.012 0.000 3.137 84 V HA 0.341 4.456 4.120 -0.009 0.000 0.236 84 V C 0.412 176.587 176.094 0.134 0.000 1.260 84 V CA 0.134 62.476 62.300 0.069 0.000 1.244 84 V CB 0.306 32.176 31.823 0.080 0.000 1.016 84 V HN -0.088 nan 8.190 nan 0.000 0.477 85 L N 2.986 124.319 121.223 0.183 0.000 2.399 85 L HA 0.481 4.816 4.340 -0.009 0.000 0.266 85 L C -2.091 175.070 176.870 0.485 0.000 1.114 85 L CA -1.924 53.091 54.840 0.292 0.000 0.804 85 L CB 1.019 43.262 42.059 0.307 0.000 1.146 85 L HN 0.192 nan 8.230 nan 0.000 0.451 86 P HA 0.035 nan 4.420 nan 0.000 0.272 86 P C 0.015 177.412 177.300 0.162 0.000 1.230 86 P CA -0.190 63.082 63.100 0.286 0.000 0.788 86 P CB 0.734 32.539 31.700 0.175 0.000 0.949 87 E N 0.358 120.416 120.200 -0.238 0.000 2.118 87 E HA -0.164 4.181 4.350 -0.009 0.000 0.195 87 E C -0.133 176.197 176.600 -0.450 0.000 0.992 87 E CA 1.450 57.305 56.400 -0.908 0.000 0.804 87 E CB -0.015 29.162 29.700 -0.871 0.000 0.741 87 E HN 0.499 nan 8.360 nan 0.000 0.458 88 W N 0.280 121.479 121.300 -0.168 0.000 2.520 88 W HA 0.362 5.014 4.660 -0.013 0.000 0.323 88 W C -0.273 176.228 176.519 -0.030 0.000 1.062 88 W CA -0.705 56.584 57.345 -0.094 0.000 1.215 88 W CB 1.348 30.713 29.460 -0.157 0.000 1.340 88 W HN -0.251 nan 8.180 nan 0.000 0.516 89 V N 0.054 120.116 119.914 0.248 0.000 3.202 89 V HA 0.683 4.797 4.120 -0.009 0.000 0.306 89 V C -0.773 175.386 176.094 0.108 0.000 1.283 89 V CA -1.824 60.555 62.300 0.132 0.000 1.065 89 V CB 2.104 33.965 31.823 0.063 0.000 1.079 89 V HN 0.586 nan 8.190 nan 0.000 0.448 90 R N 0.103 120.617 120.500 0.023 0.000 2.832 90 R HA 0.881 5.216 4.340 -0.009 0.000 0.271 90 R C -1.100 175.094 176.300 -0.176 0.000 0.996 90 R CA -0.573 55.513 56.100 -0.023 0.000 0.977 90 R CB 2.273 32.557 30.300 -0.028 0.000 1.168 90 R HN 1.040 nan 8.270 nan 0.000 0.482 91 V N -1.465 118.323 119.914 -0.211 0.000 2.769 91 V HA 1.008 5.123 4.120 -0.009 0.000 0.312 91 V C -0.156 175.776 176.094 -0.269 0.000 1.061 91 V CA -0.465 61.594 62.300 -0.401 0.000 0.931 91 V CB 1.740 33.278 31.823 -0.475 0.000 1.010 91 V HN 0.911 nan 8.190 nan 0.000 0.433 92 G N 2.211 110.543 108.800 -0.780 0.000 2.608 92 G HA2 0.647 4.602 3.960 -0.009 0.000 0.291 92 G HA3 0.647 4.602 3.960 -0.009 0.000 0.291 92 G C -1.941 172.387 174.900 -0.954 0.000 1.425 92 G CA -1.010 43.593 45.100 -0.829 0.000 0.787 92 G HN 0.895 nan 8.290 nan 0.000 0.484 93 L N 0.487 121.295 121.223 -0.692 0.000 2.346 93 L HA 0.788 5.123 4.340 -0.009 0.000 0.274 93 L C 0.061 176.875 176.870 -0.094 0.000 1.007 93 L CA -0.862 53.667 54.840 -0.517 0.000 0.818 93 L CB 2.179 43.717 42.059 -0.868 0.000 1.284 93 L HN 0.551 nan 8.230 nan 0.000 0.424 94 S N 1.213 116.876 115.700 -0.061 0.000 2.570 94 S HA 0.955 5.420 4.470 -0.009 0.000 0.286 94 S C -1.207 173.305 174.600 -0.145 0.000 1.099 94 S CA -0.208 57.932 58.200 -0.100 0.000 0.913 94 S CB 2.020 65.077 63.200 -0.238 0.000 1.085 94 S HN 0.794 nan 8.310 nan 0.000 0.480 95 A N 1.630 124.373 122.820 -0.127 0.000 2.599 95 A HA 0.911 5.226 4.320 -0.009 0.000 0.290 95 A C -0.825 176.715 177.584 -0.073 0.000 1.101 95 A CA -0.352 51.630 52.037 -0.091 0.000 0.674 95 A CB 1.242 20.194 19.000 -0.080 0.000 1.277 95 A HN 1.642 nan 8.150 nan 0.000 0.419 96 S N -0.775 114.900 115.700 -0.041 0.000 2.596 96 S HA 0.907 5.372 4.470 -0.009 0.000 0.270 96 S C -0.447 174.147 174.600 -0.012 0.000 1.155 96 S CA 0.142 58.321 58.200 -0.035 0.000 0.827 96 S CB 1.412 64.589 63.200 -0.039 0.000 1.130 96 S HN 2.208 nan 8.310 nan 0.000 0.467 97 T N -1.944 112.599 114.554 -0.018 0.000 2.887 97 T HA 0.936 5.281 4.350 -0.009 0.000 0.292 97 T C 0.385 175.062 174.700 -0.039 0.000 1.087 97 T CA -0.219 61.873 62.100 -0.013 0.000 1.009 97 T CB 1.247 70.114 68.868 -0.002 0.000 1.203 97 T HN 1.378 nan 8.240 nan 0.000 0.518 98 G N -0.253 108.512 108.800 -0.059 0.000 3.354 98 G HA2 0.455 4.410 3.960 -0.009 0.000 0.174 98 G HA3 0.455 4.410 3.960 -0.009 0.000 0.174 98 G C 0.435 175.264 174.900 -0.119 0.000 1.140 98 G CA -0.035 45.011 45.100 -0.090 0.000 0.897 98 G HN 0.790 nan 8.290 nan 0.000 0.685 99 L N -0.397 120.718 121.223 -0.179 0.000 2.012 99 L HA 0.269 4.604 4.340 -0.009 0.000 0.210 99 L C 0.637 177.297 176.870 -0.349 0.000 1.073 99 L CA 1.185 55.854 54.840 -0.285 0.000 0.748 99 L CB -0.700 41.131 42.059 -0.380 0.000 0.891 99 L HN 0.353 nan 8.230 nan 0.000 0.431 100 Y N 0.124 120.327 120.300 -0.162 0.000 2.488 100 Y HA 0.502 5.046 4.550 -0.010 0.000 0.325 100 Y C 0.334 176.192 175.900 -0.069 0.000 1.204 100 Y CA -0.742 57.305 58.100 -0.088 0.000 1.229 100 Y CB 0.869 39.283 38.460 -0.077 0.000 1.274 100 Y HN 0.046 nan 8.280 nan 0.000 0.493 101 K N 0.307 120.818 120.400 0.185 0.000 2.522 101 K HA 0.721 5.035 4.320 -0.009 0.000 0.275 101 K C -1.791 174.874 176.600 0.107 0.000 1.006 101 K CA -0.991 55.355 56.287 0.098 0.000 0.890 101 K CB 3.249 35.782 32.500 0.054 0.000 1.475 101 K HN 0.759 nan 8.250 nan 0.000 0.441 102 E N -0.068 120.182 120.200 0.083 0.000 2.401 102 E HA 0.149 4.494 4.350 -0.009 0.000 0.280 102 E C -1.237 175.409 176.600 0.077 0.000 1.039 102 E CA -0.936 55.518 56.400 0.089 0.000 0.814 102 E CB 1.430 31.197 29.700 0.111 0.000 1.275 102 E HN 0.717 nan 8.360 nan 0.000 0.448 103 T N -0.072 114.532 114.554 0.083 0.000 2.930 103 T HA 0.265 4.610 4.350 -0.009 0.000 0.306 103 T C -0.072 174.692 174.700 0.106 0.000 1.045 103 T CA -0.338 61.811 62.100 0.080 0.000 1.134 103 T CB -0.026 68.894 68.868 0.087 0.000 0.961 103 T HN 0.525 nan 8.240 nan 0.000 0.545 104 N N 1.422 120.169 118.700 0.078 0.000 2.813 104 N HA 0.248 4.983 4.740 -0.009 0.000 0.282 104 N C -1.088 174.461 175.510 0.064 0.000 1.748 104 N CA -0.524 52.574 53.050 0.080 0.000 0.860 104 N CB 0.981 39.482 38.487 0.023 0.000 1.204 104 N HN 0.599 nan 8.380 nan 0.000 0.490 105 T N 1.449 116.080 114.554 0.127 0.000 2.771 105 T HA 0.324 4.669 4.350 -0.009 0.000 0.291 105 T C 0.182 174.984 174.700 0.170 0.000 0.954 105 T CA -0.233 61.930 62.100 0.106 0.000 1.045 105 T CB 1.003 69.945 68.868 0.123 0.000 0.917 105 T HN 0.102 nan 8.240 nan 0.000 0.484 106 I N 4.576 125.194 120.570 0.081 0.000 2.321 106 I HA 0.235 4.400 4.170 -0.009 0.000 0.291 106 I C 0.505 176.798 176.117 0.294 0.000 0.998 106 I CA -0.577 60.832 61.300 0.181 0.000 1.227 106 I CB 1.410 39.403 38.000 -0.011 0.000 1.368 106 I HN 0.547 nan 8.210 nan 0.000 0.466 107 L N 4.557 126.019 121.223 0.398 0.000 2.408 107 L HA 0.114 4.449 4.340 -0.009 0.000 0.215 107 L C 0.792 177.961 176.870 0.498 0.000 1.081 107 L CA 0.741 55.817 54.840 0.393 0.000 0.840 107 L CB -0.080 42.126 42.059 0.245 0.000 1.002 107 L HN 0.803 nan 8.230 nan 0.000 0.468 108 S N -2.914 113.121 115.700 0.558 0.000 2.565 108 S HA 0.548 5.012 4.470 -0.009 0.000 0.269 108 S C -2.034 173.001 174.600 0.726 0.000 1.153 108 S CA -0.778 57.724 58.200 0.504 0.000 0.835 108 S CB 1.717 65.091 63.200 0.290 0.000 1.122 108 S HN 0.082 nan 8.310 nan 0.000 0.462 109 W N 2.354 123.932 121.300 0.463 0.000 3.405 109 W HA 0.676 5.329 4.660 -0.011 0.000 0.329 109 W C -1.207 175.539 176.519 0.379 0.000 1.142 109 W CA -0.279 57.380 57.345 0.523 0.000 1.235 109 W CB 1.507 31.399 29.460 0.720 0.000 1.341 109 W HN 1.251 nan 8.180 nan 0.000 0.481 110 S N 4.520 120.352 115.700 0.219 0.000 2.600 110 S HA 0.907 5.372 4.470 -0.009 0.000 0.300 110 S C -1.569 172.781 174.600 -0.417 0.000 1.087 110 S CA -0.597 57.448 58.200 -0.258 0.000 0.965 110 S CB 2.762 65.917 63.200 -0.074 0.000 1.089 110 S HN 0.711 nan 8.310 nan 0.000 0.496 111 F N 0.339 119.667 119.950 -1.035 0.000 2.615 111 F HA 0.631 5.154 4.527 -0.005 0.000 0.312 111 F C -1.367 174.093 175.800 -0.567 0.000 1.119 111 F CA -0.004 57.470 58.000 -0.878 0.000 0.979 111 F CB 1.957 40.094 39.000 -1.438 0.000 1.266 111 F HN 0.765 nan 8.300 nan 0.000 0.444 112 T N 3.521 117.396 114.554 -1.132 0.000 2.921 112 T HA 0.619 4.964 4.350 -0.009 0.000 0.297 112 T C -1.195 172.947 174.700 -0.930 0.000 1.013 112 T CA -0.788 60.867 62.100 -0.740 0.000 0.990 112 T CB 1.541 70.187 68.868 -0.370 0.000 1.023 112 T HN 0.688 nan 8.240 nan 0.000 0.447 113 S N 2.817 118.207 115.700 -0.517 0.000 2.536 113 S HA 0.807 5.272 4.470 -0.009 0.000 0.287 113 S C -1.225 173.347 174.600 -0.046 0.000 1.101 113 S CA -0.999 57.106 58.200 -0.158 0.000 0.950 113 S CB 1.805 65.074 63.200 0.114 0.000 1.056 113 S HN 0.584 nan 8.310 nan 0.000 0.481 114 K N 1.888 122.280 120.400 -0.014 0.000 2.468 114 K HA 0.540 4.854 4.320 -0.009 0.000 0.252 114 K C -1.515 175.078 176.600 -0.012 0.000 0.932 114 K CA -0.593 55.679 56.287 -0.026 0.000 0.794 114 K CB 2.095 34.561 32.500 -0.056 0.000 1.241 114 K HN 0.618 nan 8.250 nan 0.000 0.428 115 L N 3.373 124.575 121.223 -0.035 0.000 2.305 115 L HA 0.493 4.827 4.340 -0.009 0.000 0.284 115 L C -0.239 176.607 176.870 -0.040 0.000 1.013 115 L CA -0.702 54.108 54.840 -0.051 0.000 0.819 115 L CB 1.284 43.265 42.059 -0.129 0.000 1.227 115 L HN 0.458 nan 8.230 nan 0.000 0.417 124 N N 1.397 120.096 118.700 -0.001 0.000 2.473 124 N HA 0.855 5.590 4.740 -0.009 0.000 0.291 124 N C -0.678 174.840 175.510 0.014 0.000 1.083 124 N CA -0.446 52.616 53.050 0.020 0.000 0.951 124 N CB 1.737 40.241 38.487 0.029 0.000 1.164 124 N HN 0.932 nan 8.380 nan 0.000 0.480 125 A N 0.931 123.776 122.820 0.041 0.000 2.594 125 A HA 0.715 5.029 4.320 -0.009 0.000 0.295 125 A C -1.889 175.744 177.584 0.083 0.000 1.071 125 A CA -0.537 51.522 52.037 0.036 0.000 0.685 125 A CB 1.139 20.140 19.000 0.001 0.000 1.285 125 A HN 0.521 nan 8.150 nan 0.000 0.405 126 L N 1.447 122.725 121.223 0.092 0.000 2.438 126 L HA 0.820 5.155 4.340 -0.009 0.000 0.270 126 L C -1.181 175.734 176.870 0.076 0.000 0.972 126 L CA -0.091 54.835 54.840 0.144 0.000 0.831 126 L CB 1.964 44.180 42.059 0.262 0.000 1.273 126 L HN 0.962 nan 8.230 nan 0.000 0.405 127 H N 4.294 123.315 119.070 -0.082 0.000 2.759 127 H HA 0.721 5.272 4.556 -0.009 0.000 0.354 127 H C -1.749 173.450 175.328 -0.216 0.000 1.074 127 H CA -0.728 55.175 56.048 -0.242 0.000 1.226 127 H CB 1.328 30.963 29.762 -0.211 0.000 1.648 127 H HN 0.491 nan 8.280 nan 0.000 0.529 128 F N 3.163 122.560 119.950 -0.922 0.000 2.588 128 F HA 0.709 5.230 4.527 -0.010 0.000 0.314 128 F C -1.837 173.272 175.800 -1.153 0.000 1.069 128 F CA -1.355 55.993 58.000 -1.087 0.000 0.931 128 F CB 1.074 39.362 39.000 -1.188 0.000 1.260 128 F HN 0.443 nan 8.300 nan 0.000 0.465 129 V N 2.889 122.355 119.914 -0.747 0.000 2.733 129 V HA 0.652 4.767 4.120 -0.009 0.000 0.306 129 V C -2.113 173.651 176.094 -0.550 0.000 1.084 129 V CA -0.788 61.198 62.300 -0.522 0.000 0.905 129 V CB 1.786 33.433 31.823 -0.293 0.000 1.010 129 V HN 0.703 nan 8.190 nan 0.000 0.424 130 F N 6.247 126.144 119.950 -0.089 0.000 2.375 130 F HA 0.592 5.113 4.527 -0.010 0.000 0.361 130 F C 1.094 176.732 175.800 -0.270 0.000 1.117 130 F CA -0.640 57.187 58.000 -0.289 0.000 1.037 130 F CB 1.622 40.229 39.000 -0.655 0.000 1.192 130 F HN 0.473 nan 8.300 nan 0.000 0.452 131 N N 1.443 120.121 118.700 -0.037 0.000 2.325 131 N HA -0.018 4.717 4.740 -0.009 0.000 0.182 131 N C -0.147 175.355 175.510 -0.013 0.000 1.088 131 N CA 0.316 53.369 53.050 0.005 0.000 0.879 131 N CB 0.590 39.094 38.487 0.029 0.000 0.983 131 N HN 0.657 nan 8.380 nan 0.000 0.471 132 Q N -0.076 119.675 119.800 -0.082 0.000 2.331 132 Q HA 0.319 4.654 4.340 -0.009 0.000 0.272 132 Q C -1.510 174.407 176.000 -0.139 0.000 1.062 132 Q CA -0.494 55.296 55.803 -0.022 0.000 0.806 132 Q CB 1.203 29.970 28.738 0.049 0.000 1.312 132 Q HN -0.161 nan 8.270 nan 0.000 0.431 133 F N 0.793 120.817 119.950 0.124 0.000 2.399 133 F HA 0.486 5.008 4.527 -0.009 0.000 0.328 133 F C 0.445 176.275 175.800 0.051 0.000 1.084 133 F CA -0.333 57.703 58.000 0.059 0.000 1.053 133 F CB 1.975 40.972 39.000 -0.005 0.000 1.209 133 F HN 0.407 nan 8.300 nan 0.000 0.502 134 S N 0.950 116.780 115.700 0.216 0.000 2.638 134 S HA 0.258 4.722 4.470 -0.009 0.000 0.298 134 S C 1.001 175.664 174.600 0.105 0.000 1.111 134 S CA -1.013 57.266 58.200 0.131 0.000 1.027 134 S CB 1.913 65.172 63.200 0.098 0.000 1.064 134 S HN 0.645 nan 8.310 nan 0.000 0.525 135 K N 0.492 120.934 120.400 0.071 0.000 2.103 135 K HA -0.149 4.166 4.320 -0.009 0.000 0.207 135 K C -0.068 176.551 176.600 0.032 0.000 1.048 135 K CA 1.493 57.807 56.287 0.045 0.000 0.930 135 K CB -0.020 32.500 32.500 0.034 0.000 0.716 135 K HN 0.596 nan 8.250 nan 0.000 0.444 136 D N 0.668 121.088 120.400 0.034 0.000 2.462 136 D HA 0.038 4.673 4.640 -0.009 0.000 0.249 136 D C -1.354 174.964 176.300 0.029 0.000 1.117 136 D CA -0.365 53.647 54.000 0.021 0.000 0.900 136 D CB 1.016 41.823 40.800 0.013 0.000 1.039 136 D HN -0.129 nan 8.370 nan 0.000 0.516 137 Q N 3.110 122.930 119.800 0.032 0.000 2.571 137 Q HA 0.222 4.557 4.340 -0.009 0.000 0.222 137 Q C 0.656 176.668 176.000 0.020 0.000 1.167 137 Q CA -0.181 55.650 55.803 0.047 0.000 0.966 137 Q CB 0.641 29.414 28.738 0.059 0.000 1.274 137 Q HN 0.312 nan 8.270 nan 0.000 0.552 138 K N 1.188 121.585 120.400 -0.005 0.000 2.280 138 K HA -0.116 4.199 4.320 -0.009 0.000 0.202 138 K C 0.244 176.760 176.600 -0.140 0.000 1.047 138 K CA 1.310 57.556 56.287 -0.069 0.000 0.942 138 K CB 0.363 32.797 32.500 -0.110 0.000 0.739 138 K HN 0.624 nan 8.250 nan 0.000 0.457 139 D N 0.067 120.423 120.400 -0.075 0.000 2.342 139 D HA 0.021 4.655 4.640 -0.009 0.000 0.221 139 D C 0.103 176.376 176.300 -0.046 0.000 1.101 139 D CA 0.031 53.945 54.000 -0.143 0.000 0.837 139 D CB -0.055 40.707 40.800 -0.063 0.000 0.938 139 D HN 0.034 nan 8.370 nan 0.000 0.508 140 L N 0.538 121.783 121.223 0.037 0.000 2.346 140 L HA 0.464 4.798 4.340 -0.009 0.000 0.276 140 L C -0.164 176.747 176.870 0.068 0.000 1.006 140 L CA -1.058 53.812 54.840 0.051 0.000 0.817 140 L CB 2.511 44.575 42.059 0.008 0.000 1.272 140 L HN -0.196 nan 8.230 nan 0.000 0.421 141 I N 4.465 125.056 120.570 0.035 0.000 2.291 141 I HA 0.247 4.412 4.170 -0.009 0.000 0.290 141 I C -0.271 175.840 176.117 -0.010 0.000 1.050 141 I CA -0.209 61.087 61.300 -0.006 0.000 1.245 141 I CB 0.728 38.676 38.000 -0.086 0.000 1.405 141 I HN 0.322 nan 8.210 nan 0.000 0.478 142 L N 7.287 128.500 121.223 -0.017 0.000 2.292 142 L HA 0.436 4.770 4.340 -0.009 0.000 0.284 142 L C -0.142 176.706 176.870 -0.037 0.000 1.065 142 L CA -0.423 54.396 54.840 -0.036 0.000 0.806 142 L CB 0.826 42.858 42.059 -0.045 0.000 1.175 142 L HN 0.573 nan 8.230 nan 0.000 0.431 143 Q N 1.494 121.268 119.800 -0.043 0.000 2.394 143 Q HA 0.573 4.908 4.340 -0.009 0.000 0.273 143 Q C 0.428 176.394 176.000 -0.056 0.000 1.089 143 Q CA -0.219 55.556 55.803 -0.046 0.000 0.812 143 Q CB 2.563 31.275 28.738 -0.043 0.000 1.353 143 Q HN 0.826 nan 8.270 nan 0.000 0.438 144 G N 2.301 111.068 108.800 -0.055 0.000 2.583 144 G HA2 -0.335 3.619 3.960 -0.009 0.000 0.292 144 G HA3 -0.335 3.619 3.960 -0.009 0.000 0.292 144 G C 0.032 174.901 174.900 -0.052 0.000 1.203 144 G CA 0.491 45.557 45.100 -0.056 0.000 0.987 144 G HN 0.733 nan 8.290 nan 0.000 0.554 145 D N 2.004 122.370 120.400 -0.055 0.000 2.340 145 D HA 0.446 5.080 4.640 -0.009 0.000 0.220 145 D C 1.448 177.714 176.300 -0.057 0.000 1.039 145 D CA 0.962 54.932 54.000 -0.050 0.000 0.866 145 D CB -0.228 40.544 40.800 -0.046 0.000 0.913 145 D HN 0.855 nan 8.370 nan 0.000 0.523 146 A N 0.879 123.658 122.820 -0.069 0.000 2.477 146 A HA 0.456 4.770 4.320 -0.009 0.000 0.246 146 A C 0.754 178.289 177.584 -0.081 0.000 1.078 146 A CA 0.048 52.032 52.037 -0.088 0.000 0.770 146 A CB 0.107 19.044 19.000 -0.106 0.000 1.011 146 A HN 0.162 nan 8.150 nan 0.000 0.494 147 T N -0.801 113.697 114.554 -0.092 0.000 2.896 147 T HA 0.778 5.123 4.350 -0.009 0.000 0.297 147 T C -0.325 174.311 174.700 -0.108 0.000 1.108 147 T CA -0.118 61.935 62.100 -0.078 0.000 1.004 147 T CB 1.511 70.349 68.868 -0.049 0.000 1.159 147 T HN 1.147 nan 8.240 nan 0.000 0.499 148 T N -1.640 112.868 114.554 -0.078 0.000 2.912 148 T HA 0.835 5.180 4.350 -0.009 0.000 0.288 148 T C 0.573 175.272 174.700 -0.001 0.000 1.030 148 T CA -0.217 61.848 62.100 -0.059 0.000 1.020 148 T CB 0.996 69.852 68.868 -0.021 0.000 1.056 148 T HN 2.230 nan 8.240 nan 0.000 0.480 149 G N 0.970 109.789 108.800 0.033 0.000 2.712 149 G HA2 0.031 3.986 3.960 -0.009 0.000 0.686 149 G HA3 0.031 3.986 3.960 -0.009 0.000 0.686 149 G C 0.257 175.182 174.900 0.040 0.000 1.321 149 G CA -0.048 45.086 45.100 0.058 0.000 0.813 149 G HN 1.822 nan 8.290 nan 0.000 0.599 150 T N -2.463 112.118 114.554 0.045 0.000 3.186 150 T HA 0.330 4.674 4.350 -0.009 0.000 0.257 150 T C 1.238 175.978 174.700 0.067 0.000 1.029 150 T CA 1.028 63.163 62.100 0.058 0.000 0.916 150 T CB 0.238 69.133 68.868 0.045 0.000 1.041 150 T HN 0.861 nan 8.240 nan 0.000 0.562 151 D N 1.141 121.582 120.400 0.069 0.000 2.352 151 D HA 0.180 4.815 4.640 -0.009 0.000 0.232 151 D C 1.707 178.072 176.300 0.109 0.000 1.055 151 D CA 0.514 54.560 54.000 0.077 0.000 0.891 151 D CB -0.847 39.993 40.800 0.067 0.000 0.897 151 D HN 0.554 nan 8.370 nan 0.000 0.529 152 G N -0.490 108.392 108.800 0.137 0.000 2.176 152 G HA2 -0.267 3.688 3.960 -0.009 0.000 0.253 152 G HA3 -0.267 3.688 3.960 -0.009 0.000 0.253 152 G C 0.033 175.126 174.900 0.322 0.000 0.979 152 G CA 0.006 45.222 45.100 0.193 0.000 0.641 152 G HN 0.452 nan 8.290 nan 0.000 0.530 153 N N -0.471 118.376 118.700 0.245 0.000 2.432 153 N HA 0.696 5.431 4.740 -0.009 0.000 0.292 153 N C -0.737 174.745 175.510 -0.047 0.000 1.193 153 N CA -0.681 52.499 53.050 0.216 0.000 0.878 153 N CB 1.812 40.375 38.487 0.127 0.000 1.252 153 N HN 0.368 nan 8.380 nan 0.000 0.520 154 L N 0.861 121.861 121.223 -0.372 0.000 2.276 154 L HA 0.383 4.718 4.340 -0.009 0.000 0.286 154 L C -0.517 176.192 176.870 -0.268 0.000 1.024 154 L CA -0.241 54.257 54.840 -0.569 0.000 0.826 154 L CB 0.567 41.890 42.059 -1.226 0.000 1.211 154 L HN 0.295 nan 8.230 nan 0.000 0.422 155 E N 6.114 126.214 120.200 -0.166 0.000 2.001 155 E HA 0.153 4.497 4.350 -0.009 0.000 0.279 155 E C 0.872 177.403 176.600 -0.114 0.000 1.045 155 E CA -0.102 56.241 56.400 -0.094 0.000 0.833 155 E CB 1.397 31.068 29.700 -0.049 0.000 1.077 155 E HN 0.792 nan 8.360 nan 0.000 0.397 156 L N 1.562 122.713 121.223 -0.120 0.000 2.093 156 L HA -0.119 4.216 4.340 -0.009 0.000 0.208 156 L C 1.377 178.197 176.870 -0.084 0.000 1.085 156 L CA 1.211 55.976 54.840 -0.124 0.000 0.755 156 L CB -0.260 41.716 42.059 -0.139 0.000 0.904 156 L HN 0.404 nan 8.230 nan 0.000 0.435 157 T N -3.236 111.284 114.554 -0.056 0.000 2.926 157 T HA 0.447 4.792 4.350 -0.009 0.000 0.289 157 T C -0.248 174.434 174.700 -0.029 0.000 1.054 157 T CA -0.949 61.126 62.100 -0.041 0.000 1.015 157 T CB 2.154 71.005 68.868 -0.028 0.000 1.167 157 T HN -0.089 nan 8.240 nan 0.000 0.526 158 R N 0.481 120.965 120.500 -0.026 0.000 2.489 158 R HA 0.492 4.827 4.340 -0.009 0.000 0.287 158 R C -1.099 175.196 176.300 -0.009 0.000 1.053 158 R CA -0.082 56.006 56.100 -0.020 0.000 1.036 158 R CB -0.112 30.175 30.300 -0.021 0.000 0.966 158 R HN 0.578 nan 8.270 nan 0.000 0.432 159 V N 4.593 124.504 119.914 -0.005 0.000 2.588 159 V HA 0.322 4.437 4.120 -0.009 0.000 0.304 159 V C -0.058 176.037 176.094 0.002 0.000 1.042 159 V CA -0.819 61.483 62.300 0.004 0.000 0.877 159 V CB 1.738 33.567 31.823 0.011 0.000 0.996 159 V HN 1.051 nan 8.190 nan 0.000 0.425 160 S N 2.990 118.692 115.700 0.003 0.000 2.641 160 S HA 0.210 4.675 4.470 -0.009 0.000 0.261 160 S C 1.375 175.978 174.600 0.005 0.000 1.257 160 S CA 0.088 58.290 58.200 0.002 0.000 0.983 160 S CB 0.948 64.148 63.200 0.001 0.000 0.990 160 S HN 0.714 nan 8.310 nan 0.000 0.572 161 S N 2.177 117.879 115.700 0.004 0.000 2.374 161 S HA -0.196 4.269 4.470 -0.009 0.000 0.227 161 S C 1.659 176.265 174.600 0.010 0.000 1.037 161 S CA 1.513 59.717 58.200 0.007 0.000 1.024 161 S CB -0.994 62.209 63.200 0.005 0.000 0.861 161 S HN 0.934 nan 8.310 nan 0.000 0.456 162 N N 1.617 120.322 118.700 0.009 0.000 2.571 162 N HA 0.109 4.844 4.740 -0.009 0.000 0.189 162 N C 1.060 176.579 175.510 0.014 0.000 1.154 162 N CA 0.894 53.951 53.050 0.011 0.000 0.907 162 N CB -0.853 37.639 38.487 0.009 0.000 0.977 162 N HN 0.525 nan 8.380 nan 0.000 0.449 163 G N -1.488 107.321 108.800 0.015 0.000 2.141 163 G HA2 -0.261 3.694 3.960 -0.009 0.000 0.242 163 G HA3 -0.261 3.694 3.960 -0.009 0.000 0.242 163 G C -0.388 174.525 174.900 0.022 0.000 0.982 163 G CA 0.225 45.337 45.100 0.020 0.000 0.662 163 G HN 0.435 nan 8.290 nan 0.000 0.527 164 S N 2.853 118.563 115.700 0.018 0.000 2.489 164 S HA 0.563 5.027 4.470 -0.009 0.000 0.277 164 S C -1.748 172.863 174.600 0.018 0.000 1.230 164 S CA -0.848 57.364 58.200 0.019 0.000 1.053 164 S CB 1.946 65.155 63.200 0.015 0.000 0.955 164 S HN 0.350 nan 8.310 nan 0.000 0.488 165 P HA 0.114 nan 4.420 nan 0.000 0.271 165 P C -0.838 176.470 177.300 0.014 0.000 1.218 165 P CA -0.400 62.714 63.100 0.023 0.000 0.780 165 P CB 0.500 32.222 31.700 0.037 0.000 0.901 166 Q N 0.649 120.451 119.800 0.004 0.000 2.257 166 Q HA 0.537 4.872 4.340 -0.009 0.000 0.262 166 Q C 0.654 176.647 176.000 -0.012 0.000 0.997 166 Q CA -0.597 55.202 55.803 -0.007 0.000 0.873 166 Q CB 1.667 30.397 28.738 -0.012 0.000 1.312 166 Q HN 0.538 nan 8.270 nan 0.000 0.450 167 G N -0.148 108.637 108.800 -0.024 0.000 2.562 167 G HA2 0.286 4.240 3.960 -0.009 0.000 0.275 167 G HA3 0.286 4.240 3.960 -0.009 0.000 0.275 167 G C -0.197 174.679 174.900 -0.041 0.000 1.196 167 G CA -0.406 44.672 45.100 -0.037 0.000 0.908 167 G HN 0.620 nan 8.290 nan 0.000 0.524 168 S N -1.464 114.207 115.700 -0.048 0.000 3.491 168 S HA -0.176 4.289 4.470 -0.009 0.000 0.371 168 S C 0.518 175.094 174.600 -0.041 0.000 0.980 168 S CA 1.008 59.180 58.200 -0.047 0.000 1.204 168 S CB -1.258 61.913 63.200 -0.049 0.000 0.915 168 S HN 1.008 nan 8.310 nan 0.000 0.482 169 S N 0.079 115.757 115.700 -0.037 0.000 2.501 169 S HA 0.786 5.251 4.470 -0.009 0.000 0.301 169 S C -0.300 174.273 174.600 -0.045 0.000 1.096 169 S CA -0.476 57.701 58.200 -0.038 0.000 1.063 169 S CB 1.311 64.493 63.200 -0.030 0.000 1.042 169 S HN 0.335 nan 8.310 nan 0.000 0.494 170 V N 2.581 122.463 119.914 -0.054 0.000 2.888 170 V HA 0.894 5.009 4.120 -0.009 0.000 0.309 170 V C 0.329 176.378 176.094 -0.075 0.000 1.114 170 V CA -0.369 61.890 62.300 -0.068 0.000 0.940 170 V CB 1.830 33.606 31.823 -0.078 0.000 1.021 170 V HN 1.080 nan 8.190 nan 0.000 0.426 171 G N 3.212 111.960 108.800 -0.087 0.000 2.698 171 G HA2 0.832 4.786 3.960 -0.009 0.000 0.293 171 G HA3 0.832 4.786 3.960 -0.009 0.000 0.293 171 G C -1.643 173.198 174.900 -0.099 0.000 1.437 171 G CA -0.889 44.159 45.100 -0.088 0.000 0.852 171 G HN 0.718 nan 8.290 nan 0.000 0.499 172 R N -0.851 119.600 120.500 -0.081 0.000 2.764 172 R HA 0.853 5.188 4.340 -0.009 0.000 0.270 172 R C -1.029 175.241 176.300 -0.051 0.000 1.014 172 R CA -1.003 55.068 56.100 -0.047 0.000 0.904 172 R CB 2.200 32.522 30.300 0.037 0.000 1.236 172 R HN 1.004 nan 8.270 nan 0.000 0.466 173 A N 1.582 124.366 122.820 -0.061 0.000 2.385 173 A HA 0.648 4.963 4.320 -0.009 0.000 0.290 173 A C -1.474 176.123 177.584 0.022 0.000 1.094 173 A CA -0.607 51.403 52.037 -0.046 0.000 0.729 173 A CB 0.826 19.755 19.000 -0.118 0.000 1.194 173 A HN 0.378 nan 8.150 nan 0.000 0.442 174 L N 1.941 123.211 121.223 0.079 0.000 2.331 174 L HA 0.582 4.916 4.340 -0.009 0.000 0.275 174 L C -0.099 176.894 176.870 0.205 0.000 1.022 174 L CA -0.396 54.511 54.840 0.111 0.000 0.812 174 L CB 1.191 43.256 42.059 0.010 0.000 1.257 174 L HN 0.690 nan 8.230 nan 0.000 0.435 175 F N 0.896 120.901 119.950 0.090 0.000 2.471 175 F HA 0.045 4.567 4.527 -0.010 0.000 0.353 175 F C 1.073 176.859 175.800 -0.024 0.000 1.113 175 F CA 0.039 57.978 58.000 -0.101 0.000 1.262 175 F CB 0.485 39.219 39.000 -0.445 0.000 1.146 175 F HN 0.508 nan 8.300 nan 0.000 0.578 176 Y N 4.249 123.951 120.300 -0.998 0.000 2.165 176 Y HA 0.005 4.553 4.550 -0.003 0.000 0.286 176 Y C 1.138 176.780 175.900 -0.431 0.000 1.155 176 Y CA 1.467 59.196 58.100 -0.619 0.000 1.164 176 Y CB -0.478 37.623 38.460 -0.599 0.000 0.978 176 Y HN 0.571 nan 8.280 nan 0.000 0.513 177 A N 0.952 123.569 122.820 -0.339 0.000 2.327 177 A HA 0.414 4.728 4.320 -0.009 0.000 0.283 177 A C -2.453 175.232 177.584 0.168 0.000 1.127 177 A CA -1.572 50.492 52.037 0.046 0.000 0.810 177 A CB -0.247 18.897 19.000 0.241 0.000 1.066 177 A HN 0.156 nan 8.150 nan 0.000 0.492 178 P HA 0.269 nan 4.420 nan 0.000 0.269 178 P C -0.816 176.780 177.300 0.492 0.000 1.215 178 P CA -0.045 63.212 63.100 0.262 0.000 0.780 178 P CB 0.606 32.398 31.700 0.153 0.000 0.898 179 V N 1.907 122.101 119.914 0.466 0.000 2.540 179 V HA 0.205 4.320 4.120 -0.009 0.000 0.302 179 V C -0.065 176.082 176.094 0.088 0.000 1.035 179 V CA -0.483 62.024 62.300 0.345 0.000 0.873 179 V CB 1.325 33.311 31.823 0.271 0.000 0.992 179 V HN 0.578 nan 8.190 nan 0.000 0.428 180 H N 3.722 122.500 119.070 -0.487 0.000 2.908 180 H HA 0.288 4.839 4.556 -0.008 0.000 0.269 180 H C 0.757 175.822 175.328 -0.438 0.000 1.303 180 H CA -0.442 54.932 56.048 -1.123 0.000 1.341 180 H CB 0.942 29.827 29.762 -1.462 0.000 1.519 180 H HN 0.681 nan 8.280 nan 0.000 0.505 181 I N 5.810 126.313 120.570 -0.113 0.000 2.716 181 I HA 0.007 4.171 4.170 -0.009 0.000 0.259 181 I C -0.088 176.165 176.117 0.225 0.000 1.172 181 I CA 0.302 61.676 61.300 0.124 0.000 1.478 181 I CB 0.184 38.304 38.000 0.200 0.000 1.104 181 I HN 0.532 nan 8.210 nan 0.000 0.439 182 W N -0.143 121.135 121.300 -0.036 0.000 3.118 182 W HA 0.644 5.296 4.660 -0.013 0.000 0.328 182 W C -1.252 175.157 176.519 -0.184 0.000 1.239 182 W CA -0.729 56.581 57.345 -0.059 0.000 1.176 182 W CB 0.798 30.291 29.460 0.056 0.000 1.433 182 W HN -0.263 nan 8.180 nan 0.000 0.562 183 E N 0.890 121.179 120.200 0.150 0.000 2.335 183 E HA 0.177 4.522 4.350 -0.009 0.000 0.280 183 E C 0.556 177.341 176.600 0.309 0.000 0.918 183 E CA 0.006 56.400 56.400 -0.010 0.000 0.765 183 E CB 2.561 32.046 29.700 -0.358 0.000 1.218 183 E HN 0.496 nan 8.360 nan 0.000 0.425 184 S N 1.616 117.553 115.700 0.395 0.000 2.423 184 S HA -0.160 4.305 4.470 -0.009 0.000 0.231 184 S C 1.590 176.293 174.600 0.172 0.000 1.014 184 S CA 1.606 60.019 58.200 0.356 0.000 0.965 184 S CB -0.211 63.195 63.200 0.343 0.000 0.785 184 S HN 0.430 nan 8.310 nan 0.000 0.495 185 S N 1.815 117.587 115.700 0.120 0.000 2.489 185 S HA 0.425 4.890 4.470 -0.009 0.000 0.228 185 S C 0.915 175.543 174.600 0.046 0.000 0.995 185 S CA 0.092 58.333 58.200 0.069 0.000 0.934 185 S CB -0.762 62.470 63.200 0.053 0.000 0.771 185 S HN 0.804 nan 8.310 nan 0.000 0.522 186 A N 1.617 124.465 122.820 0.048 0.000 2.548 186 A HA 0.384 4.699 4.320 -0.009 0.000 0.247 186 A C 1.299 178.897 177.584 0.024 0.000 1.067 186 A CA -0.172 51.879 52.037 0.023 0.000 0.757 186 A CB 0.003 19.016 19.000 0.022 0.000 0.996 186 A HN 0.309 nan 8.150 nan 0.000 0.504 187 V N 3.188 123.104 119.914 0.004 0.000 2.453 187 V HA -0.079 4.035 4.120 -0.009 0.000 0.247 187 V C 0.700 176.782 176.094 -0.020 0.000 1.048 187 V CA 1.530 63.826 62.300 -0.008 0.000 1.049 187 V CB -0.371 31.444 31.823 -0.014 0.000 0.672 187 V HN 0.612 nan 8.190 nan 0.000 0.457 188 V N -0.251 119.650 119.914 -0.021 0.000 2.577 188 V HA 0.803 4.917 4.120 -0.009 0.000 0.303 188 V C -0.404 175.686 176.094 -0.007 0.000 1.042 188 V CA -0.415 61.864 62.300 -0.034 0.000 0.872 188 V CB 1.475 33.264 31.823 -0.057 0.000 0.998 188 V HN 0.191 nan 8.190 nan 0.000 0.423 189 A N 3.517 126.351 122.820 0.024 0.000 2.360 189 A HA 0.814 5.129 4.320 -0.009 0.000 0.309 189 A C 0.005 177.653 177.584 0.108 0.000 1.311 189 A CA -0.366 51.731 52.037 0.100 0.000 0.805 189 A CB 0.868 19.988 19.000 0.201 0.000 1.144 189 A HN 0.993 nan 8.150 nan 0.000 0.486 190 S N 1.272 117.005 115.700 0.056 0.000 2.532 190 S HA 0.923 5.387 4.470 -0.009 0.000 0.301 190 S C -0.512 174.151 174.600 0.104 0.000 1.083 190 S CA -0.666 57.518 58.200 -0.026 0.000 1.025 190 S CB 1.356 64.487 63.200 -0.115 0.000 1.056 190 S HN 1.312 nan 8.310 nan 0.000 0.494 191 F N -0.846 119.165 119.950 0.101 0.000 2.613 191 F HA 0.854 5.377 4.527 -0.006 0.000 0.314 191 F C -1.091 174.669 175.800 -0.068 0.000 1.075 191 F CA -1.050 56.922 58.000 -0.047 0.000 0.945 191 F CB 1.526 40.593 39.000 0.112 0.000 1.310 191 F HN 0.759 nan 8.300 nan 0.000 0.467 192 D N 1.190 121.596 120.400 0.009 0.000 2.661 192 D HA 0.668 5.303 4.640 -0.009 0.000 0.228 192 D C -1.830 174.439 176.300 -0.051 0.000 1.183 192 D CA -0.786 53.225 54.000 0.018 0.000 0.844 192 D CB 2.299 43.055 40.800 -0.074 0.000 1.555 192 D HN 1.063 nan 8.370 nan 0.000 0.453 193 A N 0.907 123.733 122.820 0.010 0.000 2.515 193 A HA 0.696 5.011 4.320 -0.009 0.000 0.298 193 A C -0.980 176.636 177.584 0.052 0.000 1.059 193 A CA -0.593 51.440 52.037 -0.007 0.000 0.698 193 A CB 2.160 20.924 19.000 -0.393 0.000 1.289 193 A HN 0.478 nan 8.150 nan 0.000 0.404 194 T N 1.805 116.461 114.554 0.170 0.000 2.886 194 T HA 0.714 5.058 4.350 -0.009 0.000 0.292 194 T C -1.016 173.909 174.700 0.375 0.000 1.012 194 T CA -0.164 61.987 62.100 0.085 0.000 0.982 194 T CB 0.799 69.693 68.868 0.043 0.000 1.018 194 T HN 1.006 nan 8.240 nan 0.000 0.451 195 F N -0.322 119.704 119.950 0.126 0.000 2.613 195 F HA 0.840 5.362 4.527 -0.007 0.000 0.310 195 F C -0.159 175.753 175.800 0.187 0.000 1.085 195 F CA -1.125 57.018 58.000 0.238 0.000 0.945 195 F CB 1.164 40.299 39.000 0.225 0.000 1.298 195 F HN 0.542 nan 8.300 nan 0.000 0.455 196 T N 0.426 115.220 114.554 0.399 0.000 2.918 196 T HA 0.850 5.195 4.350 -0.009 0.000 0.286 196 T C -0.921 174.048 174.700 0.448 0.000 1.026 196 T CA -0.522 61.704 62.100 0.210 0.000 1.031 196 T CB 1.824 70.738 68.868 0.078 0.000 1.046 196 T HN 1.042 nan 8.240 nan 0.000 0.479 200 K N 3.566 124.052 120.400 0.144 0.000 2.498 200 K HA 0.837 5.152 4.320 -0.009 0.000 0.254 200 K C -1.517 175.128 176.600 0.075 0.000 0.933 200 K CA -0.496 55.846 56.287 0.091 0.000 0.806 200 K CB 2.515 35.059 32.500 0.075 0.000 1.301 200 K HN 0.516 nan 8.250 nan 0.000 0.432 201 S N 0.583 116.315 115.700 0.053 0.000 2.533 201 S HA 0.260 4.725 4.470 -0.009 0.000 0.271 201 S C -0.393 174.226 174.600 0.031 0.000 1.143 201 S CA -0.504 57.727 58.200 0.052 0.000 0.891 201 S CB 1.398 64.638 63.200 0.067 0.000 1.105 201 S HN 0.637 nan 8.310 nan 0.000 0.468 202 S N 1.815 117.536 115.700 0.035 0.000 2.554 202 S HA 0.309 4.774 4.470 -0.009 0.000 0.226 202 S C -0.004 174.615 174.600 0.031 0.000 0.980 202 S CA -0.370 57.843 58.200 0.021 0.000 0.939 202 S CB -0.270 62.942 63.200 0.019 0.000 0.832 202 S HN 0.656 nan 8.310 nan 0.000 0.486 203 D N 2.506 122.944 120.400 0.063 0.000 2.362 203 D HA 0.242 4.877 4.640 -0.009 0.000 0.238 203 D C 1.008 177.323 176.300 0.025 0.000 1.212 203 D CA 0.129 54.198 54.000 0.115 0.000 0.902 203 D CB 0.607 41.553 40.800 0.244 0.000 1.180 203 D HN 0.090 nan 8.370 nan 0.000 0.445 204 S N -0.275 115.444 115.700 0.032 0.000 2.419 204 S HA -0.089 4.375 4.470 -0.009 0.000 0.233 204 S C 0.352 174.509 174.600 -0.739 0.000 1.016 204 S CA 0.918 58.965 58.200 -0.255 0.000 0.974 204 S CB -0.193 62.934 63.200 -0.122 0.000 0.786 204 S HN 0.402 nan 8.310 nan 0.000 0.492 205 H N -0.076 118.870 119.070 -0.206 0.000 2.856 205 H HA 0.321 4.872 4.556 -0.009 0.000 0.355 205 H C -3.040 172.229 175.328 -0.098 0.000 1.079 205 H CA -1.963 53.925 56.048 -0.268 0.000 1.240 205 H CB 1.650 31.082 29.762 -0.550 0.000 1.701 205 H HN 0.064 nan 8.280 nan 0.000 0.527 206 P HA 0.429 nan 4.420 nan 0.000 0.274 206 P C -0.861 176.565 177.300 0.210 0.000 1.231 206 P CA -0.280 62.899 63.100 0.133 0.000 0.790 206 P CB 1.575 33.327 31.700 0.086 0.000 0.951 207 A N 1.527 124.452 122.820 0.176 0.000 2.601 207 A HA 0.416 4.731 4.320 -0.009 0.000 0.291 207 A C -0.082 177.558 177.584 0.093 0.000 1.075 207 A CA -0.448 51.679 52.037 0.150 0.000 0.671 207 A CB 0.785 19.773 19.000 -0.019 0.000 1.277 207 A HN 0.473 nan 8.150 nan 0.000 0.417 208 D N -0.357 120.087 120.400 0.074 0.000 2.454 208 D HA 0.406 5.040 4.640 -0.009 0.000 0.214 208 D C 0.746 177.116 176.300 0.117 0.000 1.088 208 D CA 1.540 55.599 54.000 0.098 0.000 0.855 208 D CB 1.323 42.149 40.800 0.044 0.000 1.025 208 D HN 1.273 nan 8.370 nan 0.000 0.502 209 G N 0.531 109.387 108.800 0.094 0.000 2.369 209 G HA2 0.160 4.115 3.960 -0.009 0.000 0.295 209 G HA3 0.160 4.115 3.960 -0.009 0.000 0.295 209 G C -1.729 173.187 174.900 0.027 0.000 1.298 209 G CA -0.895 44.261 45.100 0.094 0.000 0.940 209 G HN 0.026 nan 8.290 nan 0.000 0.536 210 I N 0.288 120.850 120.570 -0.012 0.000 2.730 210 I HA 0.730 4.895 4.170 -0.009 0.000 0.298 210 I C 0.304 176.378 176.117 -0.070 0.000 1.089 210 I CA -1.007 60.242 61.300 -0.085 0.000 1.041 210 I CB 2.239 40.156 38.000 -0.139 0.000 1.235 210 I HN 1.057 nan 8.210 nan 0.000 0.423 211 A N 4.444 127.208 122.820 -0.093 0.000 2.414 211 A HA 0.723 5.038 4.320 -0.009 0.000 0.306 211 A C -1.381 176.190 177.584 -0.022 0.000 1.054 211 A CA -0.417 51.621 52.037 0.002 0.000 0.724 211 A CB 1.369 20.376 19.000 0.012 0.000 1.267 211 A HN 0.571 nan 8.150 nan 0.000 0.418 212 F N 3.043 122.995 119.950 0.002 0.000 2.404 212 F HA 0.728 5.254 4.527 -0.002 0.000 0.345 212 F C -0.757 175.127 175.800 0.140 0.000 1.110 212 F CA -1.153 56.838 58.000 -0.015 0.000 1.130 212 F CB 0.691 39.814 39.000 0.206 0.000 1.129 212 F HN 0.585 nan 8.300 nan 0.000 0.500 213 F N 5.288 124.606 119.950 -1.053 0.000 2.626 213 F HA 0.819 5.341 4.527 -0.008 0.000 0.311 213 F C -2.030 173.263 175.800 -0.845 0.000 1.088 213 F CA -1.673 55.860 58.000 -0.777 0.000 0.949 213 F CB 1.206 39.950 39.000 -0.427 0.000 1.322 213 F HN 0.301 nan 8.300 nan 0.000 0.461 214 I N 2.444 122.774 120.570 -0.399 0.000 2.533 214 I HA 0.629 4.794 4.170 -0.009 0.000 0.290 214 I C -0.852 175.249 176.117 -0.026 0.000 1.056 214 I CA -0.639 60.462 61.300 -0.333 0.000 1.057 214 I CB 2.339 40.169 38.000 -0.282 0.000 1.240 214 I HN 0.908 nan 8.210 nan 0.000 0.423 215 S N 2.931 118.631 115.700 0.001 0.000 2.618 215 S HA 0.492 4.957 4.470 -0.009 0.000 0.277 215 S C -0.836 173.799 174.600 0.059 0.000 1.138 215 S CA -1.136 57.117 58.200 0.088 0.000 0.844 215 S CB 1.467 64.799 63.200 0.220 0.000 1.127 215 S HN 0.747 nan 8.310 nan 0.000 0.474 216 N N 0.375 119.112 118.700 0.061 0.000 2.305 216 N HA 0.075 4.810 4.740 -0.009 0.000 0.232 216 N C 1.533 177.066 175.510 0.040 0.000 1.274 216 N CA -0.026 53.059 53.050 0.058 0.000 0.870 216 N CB -0.061 38.453 38.487 0.045 0.000 1.105 216 N HN 0.790 nan 8.380 nan 0.000 0.436 217 I N -3.007 117.585 120.570 0.036 0.000 2.361 217 I HA -0.184 3.980 4.170 -0.009 0.000 0.251 217 I C 0.623 176.722 176.117 -0.031 0.000 1.133 217 I CA 1.309 62.612 61.300 0.006 0.000 1.413 217 I CB -0.526 37.467 38.000 -0.011 0.000 1.073 217 I HN 0.584 nan 8.210 nan 0.000 0.424 218 D N 1.227 121.610 120.400 -0.028 0.000 2.395 218 D HA 0.062 4.696 4.640 -0.009 0.000 0.226 218 D C 0.668 176.949 176.300 -0.032 0.000 1.146 218 D CA -0.192 53.782 54.000 -0.043 0.000 0.830 218 D CB -0.177 40.596 40.800 -0.045 0.000 0.958 218 D HN 0.255 nan 8.370 nan 0.000 0.501 219 S N 0.423 116.116 115.700 -0.012 0.000 2.549 219 S HA 0.319 4.784 4.470 -0.009 0.000 0.286 219 S C 0.190 174.772 174.600 -0.030 0.000 1.314 219 S CA -0.330 57.863 58.200 -0.013 0.000 1.062 219 S CB 0.249 63.472 63.200 0.039 0.000 0.865 219 S HN 0.436 nan 8.310 nan 0.000 0.498 220 S N 4.414 120.076 115.700 -0.063 0.000 2.632 220 S HA 0.594 5.058 4.470 -0.009 0.000 0.289 220 S C -0.372 174.159 174.600 -0.115 0.000 1.115 220 S CA -1.061 57.095 58.200 -0.073 0.000 0.889 220 S CB 0.601 63.764 63.200 -0.062 0.000 1.116 220 S HN 0.691 nan 8.310 nan 0.000 0.486 221 I N 2.346 122.846 120.570 -0.116 0.000 2.662 221 I HA 0.176 4.341 4.170 -0.009 0.000 0.285 221 I C -2.177 173.869 176.117 -0.118 0.000 1.161 221 I CA -1.436 59.777 61.300 -0.146 0.000 1.415 221 I CB -0.025 37.903 38.000 -0.120 0.000 1.385 221 I HN 0.440 nan 8.210 nan 0.000 0.552 222 P HA 0.041 nan 4.420 nan 0.000 0.268 222 P C -0.467 176.795 177.300 -0.063 0.000 1.205 222 P CA -0.376 62.673 63.100 -0.084 0.000 0.771 222 P CB 0.477 32.131 31.700 -0.077 0.000 0.858 223 S N 1.487 117.160 115.700 -0.045 0.000 2.560 223 S HA 0.337 4.802 4.470 -0.009 0.000 0.284 223 S C 1.169 175.750 174.600 -0.032 0.000 1.327 223 S CA 0.150 58.328 58.200 -0.038 0.000 1.055 223 S CB -0.471 62.711 63.200 -0.030 0.000 0.868 223 S HN 1.007 nan 8.310 nan 0.000 0.506 224 G N 1.489 110.269 108.800 -0.032 0.000 2.221 224 G HA2 -0.261 3.694 3.960 -0.009 0.000 0.265 224 G HA3 -0.261 3.694 3.960 -0.009 0.000 0.265 224 G C 0.396 175.282 174.900 -0.023 0.000 1.041 224 G CA 0.319 45.403 45.100 -0.026 0.000 0.807 224 G HN 1.886 nan 8.290 nan 0.000 0.502 225 S N -0.956 114.723 115.700 -0.036 0.000 2.575 225 S HA 0.446 4.911 4.470 -0.009 0.000 0.237 225 S C 1.167 175.742 174.600 -0.042 0.000 0.975 225 S CA 0.825 59.004 58.200 -0.034 0.000 0.960 225 S CB 0.276 63.439 63.200 -0.063 0.000 0.822 225 S HN 1.526 nan 8.310 nan 0.000 0.472 226 T N -1.050 113.480 114.554 -0.040 0.000 2.652 226 T HA 0.554 4.898 4.350 -0.009 0.000 0.319 226 T C 1.424 176.107 174.700 -0.029 0.000 1.029 226 T CA 0.282 62.358 62.100 -0.041 0.000 0.990 226 T CB -0.370 68.473 68.868 -0.043 0.000 1.098 226 T HN 1.336 nan 8.240 nan 0.000 0.520 227 G N 1.705 110.485 108.800 -0.033 0.000 2.611 227 G HA2 -0.408 3.546 3.960 -0.009 0.000 0.301 227 G HA3 -0.408 3.546 3.960 -0.009 0.000 0.301 227 G C 0.897 175.798 174.900 0.002 0.000 1.233 227 G CA 1.084 46.165 45.100 -0.031 0.000 0.993 227 G HN 1.264 nan 8.290 nan 0.000 0.553 228 R N 0.752 121.265 120.500 0.021 0.000 2.237 228 R HA 0.175 4.509 4.340 -0.009 0.000 0.219 228 R C 2.358 178.700 176.300 0.071 0.000 1.080 228 R CA 1.703 57.843 56.100 0.066 0.000 0.995 228 R CB -0.355 29.994 30.300 0.082 0.000 0.875 228 R HN 0.505 nan 8.270 nan 0.000 0.462 229 L N 0.875 122.131 121.223 0.055 0.000 2.558 229 L HA 0.158 4.493 4.340 -0.009 0.000 0.225 229 L C 0.838 177.752 176.870 0.074 0.000 1.128 229 L CA 0.136 55.034 54.840 0.096 0.000 0.868 229 L CB -0.182 41.924 42.059 0.079 0.000 1.006 229 L HN 0.211 nan 8.230 nan 0.000 0.454 230 L N 0.216 121.448 121.223 0.015 0.000 4.496 230 L HA -0.282 4.053 4.340 -0.009 0.000 0.419 230 L C 1.157 177.948 176.870 -0.132 0.000 1.139 230 L CA 0.278 55.096 54.840 -0.035 0.000 0.975 230 L CB -2.267 39.793 42.059 0.002 0.000 2.099 230 L HN 0.542 nan 8.230 nan 0.000 0.818 231 G N -0.791 107.927 108.800 -0.138 0.000 2.166 231 G HA2 -0.340 3.615 3.960 -0.009 0.000 0.260 231 G HA3 -0.340 3.615 3.960 -0.009 0.000 0.260 231 G C 0.623 175.294 174.900 -0.382 0.000 0.986 231 G CA 0.663 45.630 45.100 -0.221 0.000 0.683 231 G HN 0.443 nan 8.290 nan 0.000 0.527 232 L N -2.349 118.625 121.223 -0.415 0.000 2.537 232 L HA 0.506 4.840 4.340 -0.009 0.000 0.224 232 L C 0.507 176.862 176.870 -0.858 0.000 1.065 232 L CA 0.204 54.568 54.840 -0.795 0.000 0.860 232 L CB 0.267 41.736 42.059 -0.984 0.000 1.086 232 L HN 0.129 nan 8.230 nan 0.000 0.482 233 F N -0.509 119.353 119.950 -0.147 0.000 2.576 233 F HA 0.392 4.910 4.527 -0.014 0.000 0.313 233 F C -1.803 173.951 175.800 -0.078 0.000 1.078 233 F CA -1.956 55.985 58.000 -0.098 0.000 0.921 233 F CB 1.166 40.123 39.000 -0.072 0.000 1.232 233 F HN -0.320 nan 8.300 nan 0.000 0.459 234 P HA 0.031 nan 4.420 nan 0.000 0.231 234 P C -0.796 176.537 177.300 0.054 0.000 1.168 234 P CA 1.076 64.209 63.100 0.056 0.000 0.779 234 P CB 0.254 31.976 31.700 0.037 0.000 0.844 235 D N -2.395 118.050 120.400 0.075 0.000 2.779 235 D HA 0.414 5.049 4.640 -0.009 0.000 0.331 235 D C -0.496 175.800 176.300 -0.007 0.000 1.331 235 D CA -0.890 53.125 54.000 0.026 0.000 0.866 235 D CB -0.162 40.642 40.800 0.007 0.000 1.409 235 D HN -0.188 nan 8.370 nan 0.000 0.486 236 A N -0.404 122.392 122.820 -0.040 0.000 2.415 236 A HA 0.275 4.590 4.320 -0.009 0.000 0.248 236 A C 0.104 177.617 177.584 -0.118 0.000 1.299 236 A CA -0.438 51.547 52.037 -0.087 0.000 0.899 236 A CB -1.393 17.576 19.000 -0.051 0.000 0.997 236 A HN 0.453 nan 8.150 nan 0.000 0.506 237 N N 0.000 118.637 118.700 -0.106 0.000 1.763 237 N HA 0.000 4.735 4.740 -0.009 0.000 0.220 237 N CA 0.000 52.993 53.050 -0.096 0.000 0.885 237 N CB 0.000 38.452 38.487 -0.058 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667