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 3ju9_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVGKR LSAVVSYPNG DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE EGNLRLTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI 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 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.054 52.037 0.029 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 D N 1.842 122.256 120.400 0.023 0.000 2.378 2 D HA 0.447 4.996 4.640 -0.152 0.000 0.238 2 D C -0.203 176.127 176.300 0.051 0.000 1.180 2 D CA 1.027 55.038 54.000 0.020 0.000 0.895 2 D CB 0.646 41.431 40.800 -0.025 0.000 1.192 2 D HN 0.252 nan 8.370 nan 0.000 0.438 3 T N 2.047 116.637 114.554 0.061 0.000 2.771 3 T HA 0.467 4.726 4.350 -0.152 0.000 0.281 3 T C -0.050 174.702 174.700 0.086 0.000 0.982 3 T CA -0.638 61.518 62.100 0.093 0.000 0.978 3 T CB 0.685 69.615 68.868 0.103 0.000 0.930 3 T HN 0.100 nan 8.240 nan 0.000 0.447 4 I N 3.638 124.280 120.570 0.120 0.000 2.436 4 I HA 0.455 4.534 4.170 -0.152 0.000 0.289 4 I C -0.396 175.824 176.117 0.171 0.000 1.010 4 I CA -0.951 60.400 61.300 0.085 0.000 1.098 4 I CB 1.786 39.684 38.000 -0.169 0.000 1.266 4 I HN 0.318 nan 8.210 nan 0.000 0.434 5 V N 5.198 125.194 119.914 0.136 0.000 2.448 5 V HA 0.857 4.886 4.120 -0.152 0.000 0.295 5 V C 0.111 176.300 176.094 0.159 0.000 1.025 5 V CA -0.423 61.974 62.300 0.161 0.000 0.859 5 V CB 1.713 33.620 31.823 0.139 0.000 0.988 5 V HN 0.923 nan 8.190 nan 0.000 0.431 6 A N 4.284 127.226 122.820 0.203 0.000 2.539 6 A HA 0.886 5.115 4.320 -0.152 0.000 0.296 6 A C -1.266 176.466 177.584 0.248 0.000 1.073 6 A CA -0.576 51.584 52.037 0.206 0.000 0.700 6 A CB 2.130 21.221 19.000 0.151 0.000 1.296 6 A HN 0.590 nan 8.150 nan 0.000 0.405 7 V N 2.342 122.439 119.914 0.306 0.000 2.347 7 V HA 0.400 4.429 4.120 -0.152 0.000 0.280 7 V C -0.068 176.139 176.094 0.187 0.000 1.021 7 V CA -0.343 62.112 62.300 0.258 0.000 0.847 7 V CB 1.013 33.023 31.823 0.312 0.000 0.990 7 V HN 0.971 nan 8.190 nan 0.000 0.444 8 E N 5.245 125.513 120.200 0.114 0.000 2.191 8 E HA 0.635 4.894 4.350 -0.152 0.000 0.278 8 E C -1.437 175.125 176.600 -0.063 0.000 0.972 8 E CA -0.967 55.464 56.400 0.053 0.000 0.804 8 E CB 1.768 31.520 29.700 0.086 0.000 1.110 8 E HN 0.350 nan 8.360 nan 0.000 0.394 9 L N 3.327 124.459 121.223 -0.151 0.000 2.287 9 L HA 0.247 4.496 4.340 -0.152 0.000 0.280 9 L C -0.543 176.290 176.870 -0.062 0.000 1.055 9 L CA -0.176 54.423 54.840 -0.401 0.000 0.863 9 L CB 0.678 42.325 42.059 -0.686 0.000 1.245 9 L HN 0.627 nan 8.230 nan 0.000 0.432 10 D N 1.162 121.544 120.400 -0.031 0.000 2.412 10 D HA 0.152 4.701 4.640 -0.152 0.000 0.224 10 D C 1.167 177.516 176.300 0.082 0.000 1.093 10 D CA -0.045 53.913 54.000 -0.071 0.000 0.850 10 D CB 1.379 41.904 40.800 -0.458 0.000 1.046 10 D HN 0.601 nan 8.370 nan 0.000 0.507 11 T N 1.027 115.711 114.554 0.217 0.000 3.067 11 T HA -0.017 4.242 4.350 -0.152 0.000 0.261 11 T C 0.650 175.441 174.700 0.151 0.000 1.110 11 T CA 0.357 62.562 62.100 0.175 0.000 1.113 11 T CB -0.091 68.873 68.868 0.159 0.000 0.917 11 T HN 0.384 nan 8.240 nan 0.000 0.499 12 Y N 2.421 122.731 120.300 0.016 0.000 2.326 12 Y HA 0.493 4.952 4.550 -0.152 0.000 0.329 12 Y C -3.090 172.841 175.900 0.052 0.000 0.973 12 Y CA -3.076 55.029 58.100 0.007 0.000 1.162 12 Y CB 2.005 40.478 38.460 0.022 0.000 1.147 12 Y HN -0.070 nan 8.280 nan 0.000 0.456 13 P HA 0.207 nan 4.420 nan 0.000 0.282 13 P C -1.481 175.621 177.300 -0.329 0.000 1.274 13 P CA -0.058 62.908 63.100 -0.222 0.000 0.770 13 P CB 0.475 32.028 31.700 -0.243 0.000 0.867 14 N N 1.118 119.787 118.700 -0.052 0.000 2.817 14 N HA 0.134 4.783 4.740 -0.152 0.000 0.234 14 N C 0.880 176.365 175.510 -0.041 0.000 1.066 14 N CA -0.352 52.703 53.050 0.008 0.000 0.926 14 N CB 0.250 38.813 38.487 0.127 0.000 1.176 14 N HN 0.316 nan 8.380 nan 0.000 0.506 15 T N -2.971 111.531 114.554 -0.087 0.000 3.160 15 T HA -0.113 4.146 4.350 -0.152 0.000 0.257 15 T C 0.883 175.541 174.700 -0.071 0.000 1.147 15 T CA 0.489 62.526 62.100 -0.104 0.000 1.064 15 T CB -0.050 68.743 68.868 -0.125 0.000 0.949 15 T HN 0.427 nan 8.240 nan 0.000 0.526 16 D N 1.737 122.113 120.400 -0.041 0.000 2.398 16 D HA 0.037 4.586 4.640 -0.152 0.000 0.210 16 D C 1.327 177.611 176.300 -0.027 0.000 1.094 16 D CA -0.272 53.710 54.000 -0.030 0.000 0.839 16 D CB -0.301 40.491 40.800 -0.014 0.000 0.963 16 D HN 0.717 nan 8.370 nan 0.000 0.506 17 I N -3.867 116.688 120.570 -0.026 0.000 3.816 17 I HA 0.622 4.701 4.170 -0.152 0.000 0.334 17 I C 1.101 177.185 176.117 -0.055 0.000 1.551 17 I CA -0.152 61.129 61.300 -0.032 0.000 1.153 17 I CB 0.562 38.555 38.000 -0.013 0.000 1.197 17 I HN 0.002 nan 8.210 nan 0.000 0.439 18 G N 0.590 109.346 108.800 -0.073 0.000 2.217 18 G HA2 -0.258 3.611 3.960 -0.152 0.000 0.246 18 G HA3 -0.258 3.611 3.960 -0.152 0.000 0.246 18 G C -0.106 174.701 174.900 -0.154 0.000 0.990 18 G CA 0.142 45.181 45.100 -0.102 0.000 0.627 18 G HN 0.502 nan 8.290 nan 0.000 0.522 19 D N 2.630 122.939 120.400 -0.150 0.000 2.478 19 D HA 0.381 4.930 4.640 -0.152 0.000 0.234 19 D C -1.155 174.924 176.300 -0.368 0.000 1.154 19 D CA -0.428 53.410 54.000 -0.271 0.000 0.874 19 D CB 0.908 41.647 40.800 -0.102 0.000 1.198 19 D HN 0.274 nan 8.370 nan 0.000 0.455 20 P HA 0.038 nan 4.420 nan 0.000 0.275 20 P C 0.009 176.941 177.300 -0.613 0.000 1.270 20 P CA -0.279 62.427 63.100 -0.657 0.000 0.791 20 P CB 0.359 31.464 31.700 -0.992 0.000 1.089 21 S N -1.409 113.906 115.700 -0.641 0.000 2.677 21 S HA 0.221 4.600 4.470 -0.152 0.000 0.246 21 S C -0.174 174.296 174.600 -0.216 0.000 1.005 21 S CA -0.364 57.630 58.200 -0.343 0.000 1.062 21 S CB -1.469 61.618 63.200 -0.188 0.000 0.778 21 S HN 0.448 nan 8.310 nan 0.000 0.461 22 Y N -3.572 116.738 120.300 0.017 0.000 2.597 22 Y HA 0.787 5.246 4.550 -0.152 0.000 0.340 22 Y C -3.462 172.546 175.900 0.181 0.000 1.097 22 Y CA -3.642 54.486 58.100 0.048 0.000 1.037 22 Y CB -0.290 38.200 38.460 0.049 0.000 1.305 22 Y HN -0.163 nan 8.280 nan 0.000 0.463 23 P HA 0.124 nan 4.420 nan 0.000 0.265 23 P C -0.853 176.758 177.300 0.517 0.000 1.187 23 P CA 0.840 64.103 63.100 0.271 0.000 0.766 23 P CB 0.180 31.914 31.700 0.058 0.000 0.820 24 H N 1.030 120.408 119.070 0.514 0.000 3.064 24 H HA 0.504 4.970 4.556 -0.152 0.000 0.352 24 H C -0.901 174.636 175.328 0.347 0.000 1.260 24 H CA -1.151 55.174 56.048 0.462 0.000 1.160 24 H CB 0.647 30.612 29.762 0.339 0.000 1.879 24 H HN 0.303 nan 8.280 nan 0.000 0.544 25 I N -0.152 120.574 120.570 0.261 0.000 2.437 25 I HA 0.860 4.939 4.170 -0.152 0.000 0.298 25 I C -0.071 176.144 176.117 0.164 0.000 0.984 25 I CA -0.696 60.621 61.300 0.029 0.000 1.214 25 I CB 2.004 39.888 38.000 -0.193 0.000 1.365 25 I HN 0.758 nan 8.210 nan 0.000 0.469 26 G N 5.413 114.291 108.800 0.130 0.000 2.690 26 G HA2 0.678 4.548 3.960 -0.152 0.000 0.293 26 G HA3 0.678 4.548 3.960 -0.152 0.000 0.293 26 G C -1.393 173.570 174.900 0.104 0.000 1.399 26 G CA -0.860 44.323 45.100 0.139 0.000 0.890 26 G HN 0.645 nan 8.290 nan 0.000 0.485 27 I N 1.329 121.939 120.570 0.066 0.000 2.339 27 I HA 0.266 4.345 4.170 -0.152 0.000 0.290 27 I C -1.017 175.109 176.117 0.015 0.000 0.994 27 I CA -0.676 60.667 61.300 0.072 0.000 1.191 27 I CB 1.816 39.867 38.000 0.084 0.000 1.343 27 I HN 0.185 nan 8.210 nan 0.000 0.458 28 D N 7.797 128.256 120.400 0.098 0.000 2.392 28 D HA 0.387 4.936 4.640 -0.152 0.000 0.228 28 D C -0.345 176.038 176.300 0.138 0.000 1.074 28 D CA -0.160 53.904 54.000 0.106 0.000 0.838 28 D CB 1.856 42.804 40.800 0.247 0.000 1.067 28 D HN 0.161 nan 8.370 nan 0.000 0.511 29 I N 2.764 123.368 120.570 0.058 0.000 2.388 29 I HA 0.127 4.206 4.170 -0.152 0.000 0.281 29 I C 0.741 176.908 176.117 0.083 0.000 1.046 29 I CA -0.482 60.882 61.300 0.107 0.000 1.187 29 I CB 0.450 38.525 38.000 0.124 0.000 1.351 29 I HN 0.405 nan 8.210 nan 0.000 0.472 30 K N 1.955 122.461 120.400 0.176 0.000 3.088 30 K HA -0.202 4.027 4.320 -0.152 0.000 0.273 30 K C 0.183 176.734 176.600 -0.081 0.000 1.111 30 K CA 0.739 57.135 56.287 0.182 0.000 0.803 30 K CB -1.005 31.567 32.500 0.121 0.000 1.226 30 K HN 0.636 nan 8.250 nan 0.000 0.485 31 S N -0.937 114.512 115.700 -0.417 0.000 2.543 31 S HA 0.282 4.661 4.470 -0.152 0.000 0.274 31 S C 0.160 174.129 174.600 -1.052 0.000 1.149 31 S CA -0.336 57.353 58.200 -0.852 0.000 0.866 31 S CB 2.268 65.247 63.200 -0.369 0.000 1.111 31 S HN 0.067 nan 8.310 nan 0.000 0.457 32 V N 3.669 122.909 119.914 -1.122 0.000 3.041 32 V HA 0.234 4.263 4.120 -0.152 0.000 0.260 32 V C 1.009 176.989 176.094 -0.190 0.000 1.105 32 V CA 1.160 63.197 62.300 -0.438 0.000 1.125 32 V CB -0.498 31.223 31.823 -0.169 0.000 0.730 32 V HN 0.711 nan 8.190 nan 0.000 0.479 33 R N 1.546 121.905 120.500 -0.234 0.000 2.429 33 R HA 0.229 4.479 4.340 -0.152 0.000 0.302 33 R C 0.468 176.687 176.300 -0.135 0.000 1.268 33 R CA -0.086 55.926 56.100 -0.147 0.000 1.090 33 R CB 0.226 30.441 30.300 -0.141 0.000 1.102 33 R HN 0.344 nan 8.270 nan 0.000 0.522 34 S N 2.614 118.258 115.700 -0.093 0.000 2.561 34 S HA -0.042 4.337 4.470 -0.152 0.000 0.294 34 S C 1.218 175.720 174.600 -0.162 0.000 1.294 34 S CA -0.055 58.090 58.200 -0.092 0.000 1.055 34 S CB 0.611 63.794 63.200 -0.028 0.000 0.819 34 S HN 0.426 nan 8.310 nan 0.000 0.503 35 K N 1.519 121.754 120.400 -0.275 0.000 2.365 35 K HA 0.133 4.362 4.320 -0.152 0.000 0.199 35 K C 0.477 176.854 176.600 -0.371 0.000 1.045 35 K CA 0.892 56.907 56.287 -0.454 0.000 0.962 35 K CB -0.070 31.777 32.500 -1.088 0.000 0.759 35 K HN 0.545 nan 8.250 nan 0.000 0.469 36 K N 0.011 120.269 120.400 -0.238 0.000 2.569 36 K HA 0.138 4.367 4.320 -0.152 0.000 0.259 36 K C -1.432 175.168 176.600 0.000 0.000 0.932 36 K CA -0.256 55.985 56.287 -0.077 0.000 0.833 36 K CB 1.546 34.041 32.500 -0.008 0.000 1.340 36 K HN 0.036 nan 8.250 nan 0.000 0.429 37 T N -0.441 114.139 114.554 0.045 0.000 2.865 37 T HA 0.931 5.190 4.350 -0.152 0.000 0.294 37 T C -1.139 173.652 174.700 0.153 0.000 1.119 37 T CA -0.835 61.329 62.100 0.107 0.000 1.007 37 T CB 1.903 70.810 68.868 0.065 0.000 1.225 37 T HN 0.623 nan 8.240 nan 0.000 0.515 38 A N 0.971 123.922 122.820 0.218 0.000 2.549 38 A HA 0.751 4.980 4.320 -0.152 0.000 0.297 38 A C -0.603 177.170 177.584 0.313 0.000 1.061 38 A CA -1.044 51.123 52.037 0.216 0.000 0.690 38 A CB 1.569 20.658 19.000 0.149 0.000 1.287 38 A HN 1.046 nan 8.150 nan 0.000 0.402 39 K N 0.739 121.258 120.400 0.199 0.000 2.412 39 K HA 0.249 4.478 4.320 -0.152 0.000 0.281 39 K C -1.237 175.512 176.600 0.248 0.000 1.027 39 K CA 0.144 56.482 56.287 0.085 0.000 0.989 39 K CB 0.441 32.665 32.500 -0.460 0.000 0.935 39 K HN 0.633 nan 8.250 nan 0.000 0.475 40 W N 5.696 127.059 121.300 0.104 0.000 2.619 40 W HA 0.283 4.853 4.660 -0.149 0.000 0.327 40 W C -1.205 175.382 176.519 0.113 0.000 1.027 40 W CA -1.316 56.099 57.345 0.116 0.000 1.233 40 W CB 0.789 30.331 29.460 0.136 0.000 1.370 40 W HN 0.540 nan 8.180 nan 0.000 0.453 41 N N 6.569 125.220 118.700 -0.082 0.000 2.482 41 N HA 0.080 4.730 4.740 -0.152 0.000 0.242 41 N C -0.128 175.045 175.510 -0.562 0.000 1.100 41 N CA -0.068 52.821 53.050 -0.268 0.000 0.946 41 N CB 0.305 38.737 38.487 -0.093 0.000 1.227 41 N HN 0.487 nan 8.380 nan 0.000 0.508 42 M N 2.606 121.627 119.600 -0.965 0.000 2.246 42 M HA 0.058 4.448 4.480 -0.152 0.000 0.350 42 M C -0.674 175.362 176.300 -0.440 0.000 1.406 42 M CA 0.393 55.170 55.300 -0.870 0.000 1.089 42 M CB 0.106 32.105 32.600 -1.002 0.000 1.782 42 M HN 0.492 nan 8.290 nan 0.000 0.457 43 Q N 4.008 123.485 119.800 -0.538 0.000 2.430 43 Q HA 0.215 4.464 4.340 -0.152 0.000 0.245 43 Q C -0.606 175.216 176.000 -0.298 0.000 1.021 43 Q CA -0.415 55.037 55.803 -0.584 0.000 0.867 43 Q CB 0.535 28.656 28.738 -1.028 0.000 1.210 43 Q HN 0.627 nan 8.270 nan 0.000 0.487 44 N N 1.129 119.732 118.700 -0.162 0.000 2.357 44 N HA -0.005 4.644 4.740 -0.152 0.000 0.257 44 N C 1.037 176.527 175.510 -0.033 0.000 1.250 44 N CA 1.840 54.857 53.050 -0.055 0.000 0.862 44 N CB 0.340 38.801 38.487 -0.043 0.000 1.066 44 N HN 0.795 nan 8.380 nan 0.000 0.468 45 G N 1.637 110.456 108.800 0.031 0.000 2.189 45 G HA2 -0.275 3.595 3.960 -0.152 0.000 0.267 45 G HA3 -0.275 3.595 3.960 -0.152 0.000 0.267 45 G C -0.108 174.819 174.900 0.046 0.000 0.975 45 G CA 0.488 45.612 45.100 0.042 0.000 0.644 45 G HN 0.576 nan 8.290 nan 0.000 0.537 46 K N 0.063 120.487 120.400 0.039 0.000 2.095 46 K HA 0.636 4.865 4.320 -0.152 0.000 0.252 46 K C 0.316 177.031 176.600 0.192 0.000 0.977 46 K CA -0.849 55.480 56.287 0.071 0.000 0.900 46 K CB 1.883 34.347 32.500 -0.060 0.000 1.060 46 K HN 0.087 nan 8.250 nan 0.000 0.449 47 V N 2.027 122.017 119.914 0.126 0.000 2.389 47 V HA 0.239 4.268 4.120 -0.152 0.000 0.264 47 V C 0.854 176.836 176.094 -0.187 0.000 1.049 47 V CA -0.445 61.840 62.300 -0.025 0.000 0.932 47 V CB 0.617 32.429 31.823 -0.019 0.000 1.011 47 V HN 0.809 nan 8.190 nan 0.000 0.475 48 G N 3.591 111.896 108.800 -0.825 0.000 2.477 48 G HA2 0.580 4.449 3.960 -0.152 0.000 0.304 48 G HA3 0.580 4.449 3.960 -0.152 0.000 0.304 48 G C -0.377 173.862 174.900 -1.102 0.000 1.175 48 G CA -0.304 43.938 45.100 -1.429 0.000 0.907 48 G HN 0.565 nan 8.290 nan 0.000 0.509 49 T N 0.112 114.290 114.554 -0.628 0.000 2.824 49 T HA 0.639 4.898 4.350 -0.152 0.000 0.282 49 T C -0.127 174.354 174.700 -0.365 0.000 0.993 49 T CA -0.103 61.749 62.100 -0.413 0.000 0.967 49 T CB 1.663 70.352 68.868 -0.299 0.000 0.960 49 T HN 0.872 nan 8.240 nan 0.000 0.441 50 A N 3.162 125.649 122.820 -0.555 0.000 2.330 50 A HA 0.724 4.953 4.320 -0.152 0.000 0.327 50 A C -0.795 176.437 177.584 -0.586 0.000 1.155 50 A CA -0.712 50.969 52.037 -0.595 0.000 0.803 50 A CB 0.697 19.107 19.000 -0.983 0.000 1.208 50 A HN 0.897 nan 8.150 nan 0.000 0.477 51 H N 1.867 120.840 119.070 -0.161 0.000 2.547 51 H HA 0.530 4.992 4.556 -0.156 0.000 0.342 51 H C -1.196 174.104 175.328 -0.047 0.000 1.048 51 H CA -0.197 55.801 56.048 -0.084 0.000 1.204 51 H CB 1.662 31.386 29.762 -0.064 0.000 1.493 51 H HN 0.540 nan 8.280 nan 0.000 0.511 52 I N 4.549 125.173 120.570 0.091 0.000 2.498 52 I HA 0.359 4.438 4.170 -0.152 0.000 0.290 52 I C -0.439 175.727 176.117 0.082 0.000 1.032 52 I CA -0.472 60.888 61.300 0.101 0.000 1.073 52 I CB 2.043 40.106 38.000 0.105 0.000 1.251 52 I HN 0.326 nan 8.210 nan 0.000 0.426 53 I N 6.165 126.765 120.570 0.050 0.000 2.569 53 I HA 0.408 4.488 4.170 -0.152 0.000 0.290 53 I C -1.490 174.563 176.117 -0.106 0.000 1.088 53 I CA -0.741 60.525 61.300 -0.057 0.000 1.047 53 I CB 2.271 40.235 38.000 -0.060 0.000 1.237 53 I HN 0.428 nan 8.210 nan 0.000 0.421 54 Y N 5.939 125.927 120.300 -0.519 0.000 2.504 54 Y HA 0.579 5.036 4.550 -0.154 0.000 0.344 54 Y C -1.361 174.274 175.900 -0.442 0.000 1.023 54 Y CA -0.841 56.926 58.100 -0.556 0.000 1.020 54 Y CB 1.831 39.690 38.460 -1.002 0.000 1.282 54 Y HN 0.747 nan 8.280 nan 0.000 0.454 55 N N 0.338 118.447 118.700 -0.985 0.000 2.262 55 N HA 0.329 4.979 4.740 -0.152 0.000 0.295 55 N C -0.428 174.497 175.510 -0.976 0.000 1.161 55 N CA -0.276 52.309 53.050 -0.774 0.000 0.767 55 N CB 1.923 40.182 38.487 -0.380 0.000 1.499 55 N HN 0.420 nan 8.380 nan 0.000 0.476 56 S N -0.185 115.238 115.700 -0.462 0.000 2.603 56 S HA -0.022 4.357 4.470 -0.152 0.000 0.229 56 S C 1.009 175.494 174.600 -0.191 0.000 0.972 56 S CA 0.456 58.520 58.200 -0.227 0.000 0.935 56 S CB -0.469 62.738 63.200 0.012 0.000 0.769 56 S HN 0.388 nan 8.310 nan 0.000 0.536 57 V N 1.539 121.319 119.914 -0.224 0.000 2.403 57 V HA 0.211 4.240 4.120 -0.152 0.000 0.239 57 V C 2.826 178.821 176.094 -0.164 0.000 1.041 57 V CA 1.462 63.669 62.300 -0.155 0.000 1.051 57 V CB -1.422 30.324 31.823 -0.129 0.000 0.704 57 V HN 0.574 nan 8.190 nan 0.000 0.472 58 G N -0.984 107.693 108.800 -0.206 0.000 2.484 58 G HA2 -0.160 3.709 3.960 -0.152 0.000 0.218 58 G HA3 -0.160 3.709 3.960 -0.152 0.000 0.218 58 G C 0.796 175.583 174.900 -0.189 0.000 1.130 58 G CA 0.415 45.407 45.100 -0.179 0.000 0.784 58 G HN 0.543 nan 8.290 nan 0.000 0.543 59 K N -0.898 119.330 120.400 -0.286 0.000 3.257 59 K HA -0.213 4.016 4.320 -0.152 0.000 0.270 59 K C 0.129 176.689 176.600 -0.067 0.000 0.984 59 K CA 0.550 56.721 56.287 -0.194 0.000 0.739 59 K CB -0.852 31.608 32.500 -0.067 0.000 1.351 59 K HN 0.491 nan 8.250 nan 0.000 0.463 60 R N 1.429 121.858 120.500 -0.118 0.000 2.500 60 R HA 0.265 4.515 4.340 -0.152 0.000 0.299 60 R C -1.307 175.075 176.300 0.137 0.000 1.038 60 R CA -0.874 55.233 56.100 0.011 0.000 0.903 60 R CB 0.834 31.104 30.300 -0.050 0.000 1.177 60 R HN 0.126 nan 8.270 nan 0.000 0.455 61 L N 3.443 124.845 121.223 0.298 0.000 2.315 61 L HA 0.438 4.687 4.340 -0.152 0.000 0.283 61 L C -1.080 175.914 176.870 0.206 0.000 1.089 61 L CA 0.705 55.736 54.840 0.320 0.000 0.833 61 L CB 1.315 43.574 42.059 0.332 0.000 1.170 61 L HN 0.604 nan 8.230 nan 0.000 0.442 62 S N 3.567 119.354 115.700 0.144 0.000 2.568 62 S HA 0.965 5.344 4.470 -0.152 0.000 0.293 62 S C -0.892 173.770 174.600 0.104 0.000 1.089 62 S CA -0.384 57.878 58.200 0.104 0.000 0.945 62 S CB 1.911 65.141 63.200 0.049 0.000 1.077 62 S HN 0.916 nan 8.310 nan 0.000 0.485 63 A N 1.413 124.285 122.820 0.086 0.000 2.500 63 A HA 0.646 4.875 4.320 -0.152 0.000 0.288 63 A C -1.403 176.203 177.584 0.037 0.000 1.045 63 A CA -0.485 51.596 52.037 0.072 0.000 0.830 63 A CB 0.961 20.016 19.000 0.091 0.000 1.337 63 A HN 0.693 nan 8.150 nan 0.000 0.400 64 V N 3.393 123.327 119.914 0.034 0.000 2.555 64 V HA 0.778 4.808 4.120 -0.152 0.000 0.302 64 V C -0.919 175.162 176.094 -0.022 0.000 1.038 64 V CA -0.405 61.908 62.300 0.022 0.000 0.887 64 V CB 1.865 33.717 31.823 0.048 0.000 0.991 64 V HN 0.857 nan 8.190 nan 0.000 0.434 65 V N 6.287 126.162 119.914 -0.065 0.000 2.487 65 V HA 0.737 4.766 4.120 -0.152 0.000 0.298 65 V C -0.108 175.985 176.094 -0.001 0.000 1.028 65 V CA -0.190 62.037 62.300 -0.122 0.000 0.860 65 V CB 1.821 33.428 31.823 -0.360 0.000 0.991 65 V HN 1.061 nan 8.190 nan 0.000 0.427 66 S N 3.962 119.626 115.700 -0.059 0.000 2.632 66 S HA 0.883 5.262 4.470 -0.152 0.000 0.289 66 S C -1.444 173.039 174.600 -0.194 0.000 1.115 66 S CA -0.765 57.432 58.200 -0.005 0.000 0.889 66 S CB 2.052 65.278 63.200 0.042 0.000 1.116 66 S HN 0.409 nan 8.310 nan 0.000 0.486 67 Y N -0.039 120.313 120.300 0.086 0.000 2.602 67 Y HA 0.495 4.955 4.550 -0.149 0.000 0.342 67 Y C -1.926 173.988 175.900 0.024 0.000 1.029 67 Y CA -2.092 56.029 58.100 0.035 0.000 1.080 67 Y CB 1.498 39.990 38.460 0.055 0.000 1.284 67 Y HN 0.426 nan 8.280 nan 0.000 0.485 68 P HA -0.197 nan 4.420 nan 0.000 0.217 68 P C 0.976 178.328 177.300 0.087 0.000 1.148 68 P CA 1.884 65.044 63.100 0.100 0.000 0.828 68 P CB 0.193 31.940 31.700 0.079 0.000 0.783 69 N N -0.746 118.010 118.700 0.094 0.000 2.520 69 N HA -0.068 4.581 4.740 -0.152 0.000 0.185 69 N C 1.348 176.900 175.510 0.070 0.000 1.068 69 N CA 1.685 54.773 53.050 0.063 0.000 0.911 69 N CB -0.995 37.516 38.487 0.039 0.000 0.961 69 N HN 0.266 nan 8.380 nan 0.000 0.446 70 G N -0.606 108.253 108.800 0.098 0.000 2.218 70 G HA2 -0.249 3.620 3.960 -0.152 0.000 0.216 70 G HA3 -0.249 3.620 3.960 -0.152 0.000 0.216 70 G C -0.503 174.459 174.900 0.104 0.000 0.994 70 G CA 0.063 45.214 45.100 0.086 0.000 0.637 70 G HN 0.607 nan 8.290 nan 0.000 0.505 71 D N 1.476 121.957 120.400 0.134 0.000 2.390 71 D HA 0.541 5.090 4.640 -0.152 0.000 0.249 71 D C 0.583 177.008 176.300 0.208 0.000 1.144 71 D CA 1.179 55.269 54.000 0.150 0.000 0.880 71 D CB 0.807 41.690 40.800 0.139 0.000 1.182 71 D HN 0.708 nan 8.370 nan 0.000 0.451 72 S N 1.602 117.407 115.700 0.175 0.000 2.588 72 S HA 0.851 5.230 4.470 -0.152 0.000 0.275 72 S C -1.125 173.580 174.600 0.176 0.000 1.130 72 S CA -0.990 57.319 58.200 0.181 0.000 0.855 72 S CB 1.685 64.953 63.200 0.113 0.000 1.116 72 S HN 0.546 nan 8.310 nan 0.000 0.472 73 A N 0.976 123.905 122.820 0.183 0.000 2.365 73 A HA 0.894 5.123 4.320 -0.152 0.000 0.318 73 A C -0.204 177.428 177.584 0.080 0.000 1.091 73 A CA -0.688 51.442 52.037 0.155 0.000 0.763 73 A CB 1.702 20.848 19.000 0.243 0.000 1.248 73 A HN 1.214 nan 8.150 nan 0.000 0.442 74 T N 0.244 114.843 114.554 0.074 0.000 2.900 74 T HA 0.625 4.885 4.350 -0.152 0.000 0.295 74 T C -1.642 173.099 174.700 0.068 0.000 1.044 74 T CA -0.468 61.665 62.100 0.056 0.000 0.995 74 T CB 1.302 70.198 68.868 0.047 0.000 1.072 74 T HN 1.559 nan 8.240 nan 0.000 0.473 75 V N 3.461 123.417 119.914 0.070 0.000 2.686 75 V HA 0.792 4.821 4.120 -0.152 0.000 0.306 75 V C -0.884 175.275 176.094 0.108 0.000 1.065 75 V CA -0.292 62.063 62.300 0.092 0.000 0.894 75 V CB 2.390 34.272 31.823 0.098 0.000 1.004 75 V HN 1.041 nan 8.190 nan 0.000 0.424 76 S N 5.238 121.012 115.700 0.124 0.000 2.526 76 S HA 0.772 5.151 4.470 -0.152 0.000 0.293 76 S C -1.865 172.874 174.600 0.231 0.000 1.092 76 S CA -0.388 57.898 58.200 0.144 0.000 0.980 76 S CB 1.684 64.938 63.200 0.091 0.000 1.048 76 S HN 0.769 nan 8.310 nan 0.000 0.483 77 Y N 1.805 122.152 120.300 0.078 0.000 2.361 77 Y HA 0.329 4.787 4.550 -0.153 0.000 0.328 77 Y C -1.434 174.520 175.900 0.090 0.000 1.044 77 Y CA -1.124 57.023 58.100 0.079 0.000 1.085 77 Y CB 0.991 39.503 38.460 0.087 0.000 1.194 77 Y HN 0.508 nan 8.280 nan 0.000 0.438 78 D N 4.963 125.107 120.400 -0.427 0.000 2.371 78 D HA 0.393 4.942 4.640 -0.152 0.000 0.256 78 D C -0.917 175.047 176.300 -0.559 0.000 1.193 78 D CA 0.736 54.513 54.000 -0.372 0.000 0.881 78 D CB 1.555 42.198 40.800 -0.261 0.000 1.143 78 D HN 0.364 nan 8.370 nan 0.000 0.473 79 V N 2.441 122.244 119.914 -0.185 0.000 3.023 79 V HA 0.175 4.204 4.120 -0.152 0.000 0.294 79 V C -1.849 174.307 176.094 0.104 0.000 1.324 79 V CA -0.857 61.402 62.300 -0.068 0.000 0.979 79 V CB 2.654 34.514 31.823 0.063 0.000 1.093 79 V HN 0.360 nan 8.190 nan 0.000 0.434 80 D N 5.055 125.490 120.400 0.059 0.000 2.443 80 D HA 0.362 4.911 4.640 -0.152 0.000 0.221 80 D C 0.918 177.236 176.300 0.029 0.000 1.097 80 D CA -0.175 53.873 54.000 0.080 0.000 0.865 80 D CB 1.431 42.227 40.800 -0.005 0.000 1.034 80 D HN 0.554 nan 8.370 nan 0.000 0.511 81 L N 2.451 123.702 121.223 0.047 0.000 2.376 81 L HA -0.049 4.200 4.340 -0.152 0.000 0.219 81 L C 1.381 178.163 176.870 -0.146 0.000 1.133 81 L CA 0.323 55.130 54.840 -0.055 0.000 0.816 81 L CB -0.006 41.940 42.059 -0.188 0.000 0.933 81 L HN 0.281 nan 8.230 nan 0.000 0.449 82 D N 0.459 120.658 120.400 -0.337 0.000 2.228 82 D HA -0.171 4.379 4.640 -0.152 0.000 0.203 82 D C 1.573 177.447 176.300 -0.711 0.000 0.988 82 D CA 1.048 54.466 54.000 -0.971 0.000 0.864 82 D CB -0.052 40.317 40.800 -0.718 0.000 0.928 82 D HN 0.245 nan 8.370 nan 0.000 0.469 83 N N -0.889 117.629 118.700 -0.303 0.000 2.280 83 N HA 0.044 4.693 4.740 -0.152 0.000 0.192 83 N C 1.079 176.570 175.510 -0.032 0.000 1.109 83 N CA 0.095 53.057 53.050 -0.146 0.000 0.855 83 N CB 1.234 39.665 38.487 -0.092 0.000 0.974 83 N HN 0.117 nan 8.380 nan 0.000 0.482 84 V N -0.144 119.770 119.914 -0.001 0.000 2.854 84 V HA 0.254 4.283 4.120 -0.152 0.000 0.236 84 V C 0.895 177.070 176.094 0.135 0.000 1.157 84 V CA 0.299 62.642 62.300 0.073 0.000 1.187 84 V CB 0.408 32.280 31.823 0.082 0.000 0.949 84 V HN -0.000 nan 8.190 nan 0.000 0.488 85 L N 2.448 123.785 121.223 0.191 0.000 2.379 85 L HA 0.394 4.643 4.340 -0.152 0.000 0.269 85 L C -2.137 175.009 176.870 0.461 0.000 1.084 85 L CA -1.689 53.321 54.840 0.283 0.000 0.802 85 L CB 0.868 43.097 42.059 0.283 0.000 1.175 85 L HN 0.140 nan 8.230 nan 0.000 0.448 86 P HA 0.018 nan 4.420 nan 0.000 0.273 86 P C 0.070 177.436 177.300 0.109 0.000 1.250 86 P CA -0.255 63.008 63.100 0.272 0.000 0.793 86 P CB 0.896 32.689 31.700 0.156 0.000 1.011 87 E N 0.158 120.183 120.200 -0.292 0.000 2.072 87 E HA -0.115 4.144 4.350 -0.152 0.000 0.191 87 E C -0.193 176.091 176.600 -0.528 0.000 0.985 87 E CA 0.852 56.656 56.400 -0.994 0.000 0.801 87 E CB -0.004 29.081 29.700 -1.024 0.000 0.750 87 E HN 0.415 nan 8.360 nan 0.000 0.452 88 W N 0.782 121.959 121.300 -0.205 0.000 2.417 88 W HA 0.342 4.911 4.660 -0.151 0.000 0.317 88 W C -0.228 176.253 176.519 -0.063 0.000 1.121 88 W CA -0.702 56.569 57.345 -0.124 0.000 1.208 88 W CB 1.280 30.636 29.460 -0.172 0.000 1.253 88 W HN -0.172 nan 8.180 nan 0.000 0.533 89 V N 0.371 120.398 119.914 0.188 0.000 3.182 89 V HA 0.681 4.710 4.120 -0.152 0.000 0.308 89 V C -0.728 175.402 176.094 0.061 0.000 1.240 89 V CA -1.907 60.444 62.300 0.085 0.000 1.063 89 V CB 2.136 33.967 31.823 0.012 0.000 1.076 89 V HN 0.552 nan 8.190 nan 0.000 0.446 90 R N 0.340 120.828 120.500 -0.019 0.000 2.711 90 R HA 0.839 5.088 4.340 -0.152 0.000 0.284 90 R C -0.965 175.203 176.300 -0.220 0.000 0.968 90 R CA -0.589 55.470 56.100 -0.068 0.000 0.924 90 R CB 2.253 32.516 30.300 -0.062 0.000 1.162 90 R HN 0.994 nan 8.270 nan 0.000 0.465 91 V N -1.131 118.636 119.914 -0.244 0.000 2.769 91 V HA 1.010 5.039 4.120 -0.152 0.000 0.312 91 V C 0.069 175.982 176.094 -0.301 0.000 1.058 91 V CA -0.422 61.621 62.300 -0.427 0.000 0.952 91 V CB 1.665 33.205 31.823 -0.472 0.000 1.019 91 V HN 0.918 nan 8.190 nan 0.000 0.445 92 G N 1.971 110.302 108.800 -0.781 0.000 2.550 92 G HA2 0.624 4.493 3.960 -0.152 0.000 0.293 92 G HA3 0.624 4.493 3.960 -0.152 0.000 0.293 92 G C -1.963 172.433 174.900 -0.840 0.000 1.402 92 G CA -1.011 43.661 45.100 -0.714 0.000 0.784 92 G HN 0.876 nan 8.290 nan 0.000 0.482 93 L N 0.352 121.242 121.223 -0.555 0.000 2.362 93 L HA 0.786 5.035 4.340 -0.152 0.000 0.271 93 L C -0.004 176.828 176.870 -0.063 0.000 1.002 93 L CA -0.839 53.742 54.840 -0.432 0.000 0.818 93 L CB 2.261 43.814 42.059 -0.843 0.000 1.298 93 L HN 0.539 nan 8.230 nan 0.000 0.420 94 S N 1.018 116.667 115.700 -0.084 0.000 2.570 94 S HA 0.946 5.325 4.470 -0.152 0.000 0.286 94 S C -1.242 173.257 174.600 -0.169 0.000 1.099 94 S CA -0.309 57.799 58.200 -0.153 0.000 0.913 94 S CB 2.029 65.034 63.200 -0.326 0.000 1.085 94 S HN 0.750 nan 8.310 nan 0.000 0.480 95 A N 1.841 124.573 122.820 -0.147 0.000 2.606 95 A HA 0.868 5.097 4.320 -0.152 0.000 0.293 95 A C -1.038 176.495 177.584 -0.084 0.000 1.082 95 A CA -0.556 51.419 52.037 -0.104 0.000 0.685 95 A CB 1.747 20.694 19.000 -0.088 0.000 1.284 95 A HN 0.661 nan 8.150 nan 0.000 0.408 96 S N -0.441 115.228 115.700 -0.051 0.000 2.564 96 S HA 0.882 5.261 4.470 -0.152 0.000 0.274 96 S C -0.669 173.918 174.600 -0.022 0.000 1.124 96 S CA 0.053 58.228 58.200 -0.042 0.000 0.869 96 S CB 2.012 65.189 63.200 -0.039 0.000 1.105 96 S HN 1.548 nan 8.310 nan 0.000 0.472 97 T N -0.856 113.681 114.554 -0.028 0.000 2.893 97 T HA 0.788 5.047 4.350 -0.152 0.000 0.293 97 T C 0.422 175.094 174.700 -0.047 0.000 1.027 97 T CA -0.363 61.721 62.100 -0.027 0.000 0.988 97 T CB 1.711 70.568 68.868 -0.018 0.000 1.043 97 T HN 0.618 nan 8.240 nan 0.000 0.461 98 G N 0.875 109.634 108.800 -0.068 0.000 2.446 98 G HA2 0.367 4.236 3.960 -0.152 0.000 0.202 98 G HA3 0.367 4.236 3.960 -0.152 0.000 0.202 98 G C 0.624 175.457 174.900 -0.111 0.000 1.842 98 G CA 0.022 45.073 45.100 -0.083 0.000 0.703 98 G HN 0.671 nan 8.290 nan 0.000 0.731 99 L N -0.940 120.186 121.223 -0.162 0.000 2.316 99 L HA 0.532 4.781 4.340 -0.152 0.000 0.207 99 L C 0.157 176.782 176.870 -0.408 0.000 1.070 99 L CA 0.081 54.761 54.840 -0.266 0.000 0.820 99 L CB -0.116 41.774 42.059 -0.282 0.000 0.992 99 L HN 0.232 nan 8.230 nan 0.000 0.466 100 Y N 0.457 120.647 120.300 -0.183 0.000 2.568 100 Y HA 0.539 4.998 4.550 -0.152 0.000 0.327 100 Y C 0.172 176.009 175.900 -0.106 0.000 1.163 100 Y CA -0.792 57.231 58.100 -0.128 0.000 1.219 100 Y CB 1.017 39.393 38.460 -0.141 0.000 1.308 100 Y HN -0.048 nan 8.280 nan 0.000 0.503 101 K N 0.092 120.569 120.400 0.128 0.000 2.522 101 K HA 0.747 4.977 4.320 -0.152 0.000 0.275 101 K C -1.873 174.772 176.600 0.075 0.000 1.006 101 K CA -0.986 55.337 56.287 0.060 0.000 0.890 101 K CB 3.262 35.776 32.500 0.024 0.000 1.475 101 K HN 0.777 nan 8.250 nan 0.000 0.441 102 E N -0.337 119.898 120.200 0.058 0.000 2.396 102 E HA 0.141 4.400 4.350 -0.152 0.000 0.280 102 E C -1.342 175.294 176.600 0.061 0.000 1.065 102 E CA -1.035 55.406 56.400 0.069 0.000 0.831 102 E CB 1.194 30.948 29.700 0.090 0.000 1.272 102 E HN 0.702 nan 8.360 nan 0.000 0.443 103 T N -0.125 114.472 114.554 0.072 0.000 2.901 103 T HA 0.283 4.542 4.350 -0.152 0.000 0.301 103 T C -0.121 174.636 174.700 0.094 0.000 1.012 103 T CA -0.447 61.696 62.100 0.072 0.000 1.135 103 T CB -0.034 68.882 68.868 0.080 0.000 0.936 103 T HN 0.508 nan 8.240 nan 0.000 0.539 104 N N 1.770 120.509 118.700 0.066 0.000 2.990 104 N HA 0.248 4.897 4.740 -0.152 0.000 0.288 104 N C -0.931 174.615 175.510 0.059 0.000 1.624 104 N CA -0.532 52.559 53.050 0.069 0.000 0.961 104 N CB 0.872 39.368 38.487 0.015 0.000 1.259 104 N HN 0.596 nan 8.380 nan 0.000 0.489 105 T N 1.430 116.056 114.554 0.119 0.000 2.780 105 T HA 0.304 4.563 4.350 -0.152 0.000 0.294 105 T C 0.233 175.031 174.700 0.164 0.000 0.949 105 T CA -0.259 61.901 62.100 0.100 0.000 1.074 105 T CB 0.973 69.909 68.868 0.113 0.000 0.910 105 T HN 0.103 nan 8.240 nan 0.000 0.501 106 I N 4.750 125.362 120.570 0.070 0.000 2.321 106 I HA 0.219 4.298 4.170 -0.152 0.000 0.291 106 I C 0.511 176.773 176.117 0.242 0.000 0.998 106 I CA -0.648 60.741 61.300 0.149 0.000 1.227 106 I CB 1.140 39.105 38.000 -0.058 0.000 1.368 106 I HN 0.544 nan 8.210 nan 0.000 0.466 107 L N 4.551 125.995 121.223 0.369 0.000 2.354 107 L HA 0.117 4.367 4.340 -0.152 0.000 0.212 107 L C 0.823 178.013 176.870 0.534 0.000 1.091 107 L CA 0.676 55.752 54.840 0.393 0.000 0.828 107 L CB -0.261 41.947 42.059 0.247 0.000 0.973 107 L HN 0.807 nan 8.230 nan 0.000 0.461 108 S N -2.998 113.066 115.700 0.606 0.000 2.567 108 S HA 0.543 4.922 4.470 -0.152 0.000 0.270 108 S C -2.089 172.966 174.600 0.758 0.000 1.152 108 S CA -0.817 57.721 58.200 0.563 0.000 0.835 108 S CB 1.559 64.946 63.200 0.312 0.000 1.115 108 S HN 0.090 nan 8.310 nan 0.000 0.459 109 W N 2.249 123.854 121.300 0.508 0.000 3.615 109 W HA 0.682 5.260 4.660 -0.137 0.000 0.319 109 W C -1.359 175.404 176.519 0.407 0.000 1.172 109 W CA -0.131 57.547 57.345 0.554 0.000 1.240 109 W CB 1.503 31.410 29.460 0.745 0.000 1.313 109 W HN 1.333 nan 8.180 nan 0.000 0.487 110 S N 4.797 120.620 115.700 0.206 0.000 2.570 110 S HA 0.894 5.273 4.470 -0.152 0.000 0.286 110 S C -1.663 172.708 174.600 -0.382 0.000 1.099 110 S CA -0.633 57.425 58.200 -0.237 0.000 0.913 110 S CB 2.636 65.799 63.200 -0.063 0.000 1.085 110 S HN 0.725 nan 8.310 nan 0.000 0.480 111 F N 0.667 120.008 119.950 -1.015 0.000 2.596 111 F HA 0.681 5.125 4.527 -0.138 0.000 0.311 111 F C -1.307 174.167 175.800 -0.543 0.000 1.116 111 F CA -0.011 57.476 58.000 -0.855 0.000 0.957 111 F CB 2.136 40.323 39.000 -1.356 0.000 1.250 111 F HN 0.762 nan 8.300 nan 0.000 0.444 112 T N 3.496 117.463 114.554 -0.979 0.000 2.921 112 T HA 0.529 4.788 4.350 -0.152 0.000 0.297 112 T C -1.352 172.785 174.700 -0.939 0.000 1.013 112 T CA -0.769 60.917 62.100 -0.689 0.000 0.990 112 T CB 1.604 70.264 68.868 -0.348 0.000 1.023 112 T HN 0.592 nan 8.240 nan 0.000 0.447 113 S N 2.359 117.721 115.700 -0.562 0.000 2.521 113 S HA 0.732 5.111 4.470 -0.152 0.000 0.295 113 S C -1.327 173.240 174.600 -0.054 0.000 1.098 113 S CA -0.788 57.295 58.200 -0.194 0.000 0.999 113 S CB 0.712 63.968 63.200 0.092 0.000 1.034 113 S HN 0.599 nan 8.310 nan 0.000 0.483 114 K N 3.109 123.501 120.400 -0.014 0.000 2.468 114 K HA 0.545 4.774 4.320 -0.152 0.000 0.252 114 K C -1.478 175.119 176.600 -0.005 0.000 0.932 114 K CA -0.566 55.710 56.287 -0.018 0.000 0.794 114 K CB 1.896 34.370 32.500 -0.043 0.000 1.241 114 K HN 0.517 nan 8.250 nan 0.000 0.428 115 L N 3.302 124.508 121.223 -0.028 0.000 2.294 115 L HA 0.450 4.699 4.340 -0.152 0.000 0.283 115 L C -0.576 176.278 176.870 -0.028 0.000 1.015 115 L CA -0.759 54.055 54.840 -0.044 0.000 0.831 115 L CB 1.196 43.181 42.059 -0.123 0.000 1.217 115 L HN 0.371 nan 8.230 nan 0.000 0.420 116 K N 2.532 122.921 120.400 -0.018 0.000 2.263 116 K HA 0.379 4.608 4.320 -0.152 0.000 0.272 116 K C 0.128 176.722 176.600 -0.009 0.000 1.033 116 K CA -0.362 55.918 56.287 -0.011 0.000 0.884 116 K CB 1.876 34.367 32.500 -0.014 0.000 1.107 116 K HN 0.681 nan 8.250 nan 0.000 0.460 117 S N 1.584 117.281 115.700 -0.004 0.000 2.607 117 S HA 0.086 4.465 4.470 -0.152 0.000 0.272 117 S C 0.934 175.528 174.600 -0.010 0.000 1.166 117 S CA -0.259 57.940 58.200 -0.002 0.000 1.021 117 S CB 0.439 63.643 63.200 0.006 0.000 1.113 117 S HN 0.670 nan 8.310 nan 0.000 0.531 118 N N -0.517 118.177 118.700 -0.010 0.000 2.336 118 N HA 0.165 4.814 4.740 -0.152 0.000 0.177 118 N C -0.015 175.472 175.510 -0.037 0.000 1.018 118 N CA 0.492 53.529 53.050 -0.021 0.000 0.878 118 N CB -0.260 38.219 38.487 -0.012 0.000 0.997 118 N HN 0.596 nan 8.380 nan 0.000 0.433 119 S N -2.103 113.575 115.700 -0.037 0.000 4.172 119 S HA -0.113 4.266 4.470 -0.152 0.000 0.357 119 S C 0.537 175.122 174.600 -0.025 0.000 0.993 119 S CA 0.514 58.700 58.200 -0.023 0.000 0.979 119 S CB -2.066 61.131 63.200 -0.005 0.000 0.804 119 S HN 0.563 nan 8.310 nan 0.000 0.525 120 T N 1.454 115.976 114.554 -0.053 0.000 2.770 120 T HA 0.058 4.317 4.350 -0.152 0.000 0.258 120 T C 1.064 175.610 174.700 -0.257 0.000 1.039 120 T CA 1.177 63.184 62.100 -0.156 0.000 1.143 120 T CB -0.058 68.696 68.868 -0.191 0.000 0.866 120 T HN 0.633 nan 8.240 nan 0.000 0.428 121 H N 1.235 120.302 119.070 -0.005 0.000 3.209 121 H HA 0.430 4.896 4.556 -0.150 0.000 0.225 121 H C 0.179 175.504 175.328 -0.004 0.000 1.599 121 H CA -0.427 55.617 56.048 -0.007 0.000 1.691 121 H CB 0.313 30.071 29.762 -0.007 0.000 1.473 121 H HN 0.318 nan 8.280 nan 0.000 0.981 122 E N 1.069 121.364 120.200 0.159 0.000 2.158 122 E HA 0.364 4.623 4.350 -0.152 0.000 0.271 122 E C -0.851 175.778 176.600 0.049 0.000 0.911 122 E CA -0.743 55.709 56.400 0.086 0.000 0.767 122 E CB 1.932 31.677 29.700 0.076 0.000 1.120 122 E HN 0.540 nan 8.360 nan 0.000 0.405 123 T N 2.323 116.897 114.554 0.034 0.000 0.552 123 T HA -0.099 4.160 4.350 -0.152 0.000 0.773 123 T C -0.855 173.857 174.700 0.021 0.000 0.992 123 T CA -0.367 61.745 62.100 0.019 0.000 4.070 123 T CB -0.444 68.433 68.868 0.016 0.000 2.299 123 T HN 0.616 nan 8.240 nan 0.000 0.397 124 N N 1.162 119.870 118.700 0.013 0.000 2.487 124 N HA 0.828 5.477 4.740 -0.152 0.000 0.292 124 N C -0.199 175.322 175.510 0.020 0.000 1.108 124 N CA -0.102 52.964 53.050 0.027 0.000 0.956 124 N CB 1.743 40.248 38.487 0.031 0.000 1.176 124 N HN 1.091 nan 8.380 nan 0.000 0.484 125 A N 0.871 123.716 122.820 0.042 0.000 2.574 125 A HA 0.720 4.949 4.320 -0.152 0.000 0.297 125 A C -1.821 175.809 177.584 0.076 0.000 1.062 125 A CA -0.518 51.540 52.037 0.034 0.000 0.686 125 A CB 1.136 20.141 19.000 0.008 0.000 1.285 125 A HN 0.523 nan 8.150 nan 0.000 0.403 126 L N 1.512 122.782 121.223 0.079 0.000 2.436 126 L HA 0.807 5.056 4.340 -0.152 0.000 0.268 126 L C -1.296 175.617 176.870 0.071 0.000 0.974 126 L CA -0.088 54.829 54.840 0.128 0.000 0.826 126 L CB 2.077 44.276 42.059 0.234 0.000 1.291 126 L HN 0.958 nan 8.230 nan 0.000 0.406 127 H N 4.332 123.357 119.070 -0.074 0.000 2.877 127 H HA 0.658 5.180 4.556 -0.057 0.000 0.347 127 H C -1.780 173.421 175.328 -0.212 0.000 1.042 127 H CA -0.740 55.176 56.048 -0.220 0.000 1.276 127 H CB 1.171 30.817 29.762 -0.193 0.000 1.681 127 H HN 0.476 nan 8.280 nan 0.000 0.521 128 F N 3.288 122.703 119.950 -0.892 0.000 2.577 128 F HA 0.674 5.115 4.527 -0.142 0.000 0.318 128 F C -1.294 173.822 175.800 -1.139 0.000 1.065 128 F CA -1.459 55.887 58.000 -1.090 0.000 0.929 128 F CB 1.708 39.998 39.000 -1.184 0.000 1.237 128 F HN 0.553 nan 8.300 nan 0.000 0.468 129 M N 3.616 122.780 119.600 -0.727 0.000 2.267 129 M HA 0.591 4.980 4.480 -0.152 0.000 0.289 129 M C -2.491 173.521 176.300 -0.480 0.000 1.043 129 M CA -0.364 54.653 55.300 -0.473 0.000 0.928 129 M CB 1.585 34.035 32.600 -0.250 0.000 1.613 129 M HN 0.645 nan 8.290 nan 0.000 0.450 130 F N 4.083 124.001 119.950 -0.054 0.000 2.375 130 F HA 0.451 4.897 4.527 -0.135 0.000 0.361 130 F C 0.667 176.324 175.800 -0.238 0.000 1.117 130 F CA -0.630 57.216 58.000 -0.256 0.000 1.037 130 F CB 1.020 39.665 39.000 -0.592 0.000 1.192 130 F HN 0.615 nan 8.300 nan 0.000 0.452 131 N N 1.441 120.128 118.700 -0.021 0.000 2.282 131 N HA 0.009 4.658 4.740 -0.152 0.000 0.185 131 N C -0.242 175.265 175.510 -0.006 0.000 1.099 131 N CA 0.303 53.363 53.050 0.017 0.000 0.878 131 N CB 0.638 39.150 38.487 0.042 0.000 0.993 131 N HN 0.616 nan 8.380 nan 0.000 0.481 132 Q N -0.060 119.686 119.800 -0.090 0.000 2.285 132 Q HA 0.343 4.592 4.340 -0.152 0.000 0.269 132 Q C -1.583 174.321 176.000 -0.160 0.000 1.030 132 Q CA -0.453 55.333 55.803 -0.028 0.000 0.788 132 Q CB 1.199 29.955 28.738 0.031 0.000 1.266 132 Q HN -0.124 nan 8.270 nan 0.000 0.438 133 F N 1.193 121.200 119.950 0.094 0.000 2.399 133 F HA 0.474 4.913 4.527 -0.146 0.000 0.334 133 F C 0.657 176.468 175.800 0.017 0.000 1.097 133 F CA -0.328 57.681 58.000 0.015 0.000 1.076 133 F CB 1.831 40.811 39.000 -0.033 0.000 1.162 133 F HN 0.478 nan 8.300 nan 0.000 0.495 134 S N 1.296 117.094 115.700 0.163 0.000 2.718 134 S HA 0.370 4.749 4.470 -0.152 0.000 0.300 134 S C 0.890 175.535 174.600 0.076 0.000 1.117 134 S CA -1.023 57.237 58.200 0.100 0.000 1.002 134 S CB 1.919 65.159 63.200 0.066 0.000 1.092 134 S HN 0.756 nan 8.310 nan 0.000 0.542 135 K N 0.109 120.539 120.400 0.050 0.000 2.063 135 K HA -0.164 4.065 4.320 -0.152 0.000 0.208 135 K C -0.178 176.431 176.600 0.015 0.000 1.048 135 K CA 1.897 58.202 56.287 0.029 0.000 0.928 135 K CB -0.232 32.281 32.500 0.022 0.000 0.713 135 K HN 0.714 nan 8.250 nan 0.000 0.442 136 D N 0.941 121.349 120.400 0.013 0.000 2.479 136 D HA 0.051 4.600 4.640 -0.152 0.000 0.247 136 D C -1.392 174.906 176.300 -0.004 0.000 1.119 136 D CA -0.357 53.642 54.000 -0.001 0.000 0.922 136 D CB 0.948 41.743 40.800 -0.008 0.000 1.014 136 D HN 0.012 nan 8.370 nan 0.000 0.510 137 Q N 2.847 122.645 119.800 -0.004 0.000 2.490 137 Q HA 0.176 4.425 4.340 -0.152 0.000 0.226 137 Q C 0.711 176.688 176.000 -0.038 0.000 1.132 137 Q CA -0.039 55.761 55.803 -0.005 0.000 0.928 137 Q CB 0.579 29.316 28.738 -0.001 0.000 1.299 137 Q HN 0.273 nan 8.270 nan 0.000 0.528 138 K N 1.509 121.871 120.400 -0.063 0.000 2.283 138 K HA -0.099 4.130 4.320 -0.152 0.000 0.202 138 K C 0.270 176.712 176.600 -0.263 0.000 1.048 138 K CA 1.237 57.434 56.287 -0.150 0.000 0.948 138 K CB 0.392 32.796 32.500 -0.161 0.000 0.742 138 K HN 0.635 nan 8.250 nan 0.000 0.458 139 D N 0.190 120.494 120.400 -0.160 0.000 2.328 139 D HA 0.011 4.560 4.640 -0.152 0.000 0.221 139 D C 0.244 176.465 176.300 -0.132 0.000 1.072 139 D CA 0.119 53.987 54.000 -0.220 0.000 0.850 139 D CB -0.088 40.653 40.800 -0.097 0.000 0.922 139 D HN 0.041 nan 8.370 nan 0.000 0.516 140 L N 0.282 121.487 121.223 -0.031 0.000 2.346 140 L HA 0.482 4.731 4.340 -0.152 0.000 0.274 140 L C -0.230 176.678 176.870 0.062 0.000 1.007 140 L CA -1.111 53.746 54.840 0.028 0.000 0.818 140 L CB 2.499 44.565 42.059 0.012 0.000 1.284 140 L HN -0.210 nan 8.230 nan 0.000 0.424 141 I N 3.896 124.507 120.570 0.067 0.000 2.307 141 I HA 0.291 4.370 4.170 -0.152 0.000 0.289 141 I C -0.466 175.662 176.117 0.019 0.000 1.021 141 I CA -0.279 61.048 61.300 0.046 0.000 1.224 141 I CB 1.061 39.063 38.000 0.004 0.000 1.376 141 I HN 0.312 nan 8.210 nan 0.000 0.470 142 L N 7.288 128.512 121.223 0.001 0.000 2.264 142 L HA 0.413 4.662 4.340 -0.152 0.000 0.289 142 L C -0.153 176.703 176.870 -0.024 0.000 1.044 142 L CA -0.383 54.444 54.840 -0.022 0.000 0.807 142 L CB 0.857 42.895 42.059 -0.035 0.000 1.192 142 L HN 0.586 nan 8.230 nan 0.000 0.425 143 Q N 1.651 121.432 119.800 -0.031 0.000 2.306 143 Q HA 0.598 4.847 4.340 -0.152 0.000 0.265 143 Q C 0.678 176.647 176.000 -0.051 0.000 1.022 143 Q CA -0.043 55.737 55.803 -0.038 0.000 0.853 143 Q CB 2.323 31.040 28.738 -0.036 0.000 1.327 143 Q HN 0.804 nan 8.270 nan 0.000 0.449 144 G N 2.181 110.952 108.800 -0.049 0.000 2.591 144 G HA2 -0.343 3.526 3.960 -0.152 0.000 0.298 144 G HA3 -0.343 3.526 3.960 -0.152 0.000 0.298 144 G C 0.047 174.917 174.900 -0.049 0.000 1.195 144 G CA 0.438 45.507 45.100 -0.052 0.000 0.989 144 G HN 0.752 nan 8.290 nan 0.000 0.551 145 D N 2.073 122.441 120.400 -0.054 0.000 2.349 145 D HA 0.428 4.977 4.640 -0.152 0.000 0.224 145 D C 1.450 177.716 176.300 -0.056 0.000 1.029 145 D CA 0.941 54.911 54.000 -0.050 0.000 0.879 145 D CB -0.291 40.480 40.800 -0.047 0.000 0.906 145 D HN 0.859 nan 8.370 nan 0.000 0.528 146 A N 1.031 123.811 122.820 -0.066 0.000 2.477 146 A HA 0.422 4.652 4.320 -0.152 0.000 0.246 146 A C 0.736 178.275 177.584 -0.076 0.000 1.078 146 A CA 0.065 52.052 52.037 -0.083 0.000 0.770 146 A CB 0.052 18.994 19.000 -0.098 0.000 1.011 146 A HN 0.157 nan 8.150 nan 0.000 0.494 147 T N -0.648 113.855 114.554 -0.086 0.000 2.909 147 T HA 0.707 4.966 4.350 -0.152 0.000 0.299 147 T C -0.360 174.285 174.700 -0.092 0.000 1.073 147 T CA -0.140 61.918 62.100 -0.070 0.000 0.999 147 T CB 1.409 70.249 68.868 -0.046 0.000 1.098 147 T HN 1.088 nan 8.240 nan 0.000 0.477 148 T N -0.070 114.444 114.554 -0.066 0.000 2.824 148 T HA 0.762 5.021 4.350 -0.152 0.000 0.280 148 T C 0.636 175.334 174.700 -0.003 0.000 0.995 148 T CA -0.586 61.486 62.100 -0.047 0.000 1.009 148 T CB 1.305 70.168 68.868 -0.008 0.000 0.955 148 T HN 1.053 nan 8.240 nan 0.000 0.452 149 G N 0.069 108.880 108.800 0.019 0.000 2.613 149 G HA2 0.460 4.329 3.960 -0.152 0.000 0.303 149 G HA3 0.460 4.329 3.960 -0.152 0.000 0.303 149 G C 0.614 175.543 174.900 0.047 0.000 1.312 149 G CA -0.433 44.683 45.100 0.027 0.000 1.036 149 G HN 0.713 nan 8.290 nan 0.000 0.513 150 T N -1.067 113.512 114.554 0.041 0.000 3.081 150 T HA -0.012 4.247 4.350 -0.152 0.000 0.255 150 T C 1.749 176.482 174.700 0.056 0.000 1.113 150 T CA 1.421 63.547 62.100 0.045 0.000 1.082 150 T CB -0.244 68.643 68.868 0.032 0.000 0.939 150 T HN 0.673 nan 8.240 nan 0.000 0.506 151 E N 0.031 120.268 120.200 0.061 0.000 2.445 151 E HA 0.307 4.567 4.350 -0.152 0.000 0.189 151 E C 1.389 178.051 176.600 0.102 0.000 1.069 151 E CA 0.382 56.825 56.400 0.071 0.000 0.871 151 E CB -0.338 29.400 29.700 0.063 0.000 0.991 151 E HN 0.367 nan 8.360 nan 0.000 0.481 152 G N 1.000 109.876 108.800 0.126 0.000 2.162 152 G HA2 -0.252 3.617 3.960 -0.152 0.000 0.260 152 G HA3 -0.252 3.617 3.960 -0.152 0.000 0.260 152 G C -0.271 174.811 174.900 0.303 0.000 0.976 152 G CA 0.181 45.390 45.100 0.182 0.000 0.655 152 G HN 0.318 nan 8.290 nan 0.000 0.533 153 N N -0.493 118.347 118.700 0.233 0.000 2.384 153 N HA 0.647 5.296 4.740 -0.152 0.000 0.301 153 N C -0.469 175.016 175.510 -0.041 0.000 1.133 153 N CA -0.728 52.445 53.050 0.205 0.000 0.853 153 N CB 1.798 40.354 38.487 0.115 0.000 1.241 153 N HN 0.286 nan 8.380 nan 0.000 0.502 154 L N 0.943 121.893 121.223 -0.456 0.000 2.264 154 L HA 0.427 4.676 4.340 -0.152 0.000 0.289 154 L C -0.046 176.639 176.870 -0.309 0.000 1.044 154 L CA -0.150 54.296 54.840 -0.657 0.000 0.807 154 L CB 0.323 41.575 42.059 -1.345 0.000 1.192 154 L HN 0.444 nan 8.230 nan 0.000 0.425 155 R N 4.607 124.985 120.500 -0.203 0.000 2.275 155 R HA 0.372 4.621 4.340 -0.152 0.000 0.326 155 R C 0.470 176.700 176.300 -0.117 0.000 0.973 155 R CA -0.358 55.673 56.100 -0.114 0.000 0.854 155 R CB 0.727 30.989 30.300 -0.063 0.000 1.156 155 R HN 0.916 nan 8.270 nan 0.000 0.487 156 L N 1.592 122.746 121.223 -0.115 0.000 2.131 156 L HA 0.021 4.270 4.340 -0.152 0.000 0.206 156 L C 0.918 177.737 176.870 -0.085 0.000 1.087 156 L CA 0.993 55.761 54.840 -0.120 0.000 0.767 156 L CB -0.079 41.898 42.059 -0.137 0.000 0.917 156 L HN 0.630 nan 8.230 nan 0.000 0.441 157 T N -3.061 111.457 114.554 -0.060 0.000 2.930 157 T HA 0.391 4.650 4.350 -0.152 0.000 0.290 157 T C 0.007 174.687 174.700 -0.033 0.000 1.052 157 T CA -0.934 61.139 62.100 -0.045 0.000 1.017 157 T CB 1.764 70.611 68.868 -0.035 0.000 1.137 157 T HN -0.052 nan 8.240 nan 0.000 0.511 158 R N 0.314 120.796 120.500 -0.030 0.000 2.502 158 R HA 0.399 4.648 4.340 -0.152 0.000 0.292 158 R C -0.648 175.643 176.300 -0.014 0.000 0.998 158 R CA -0.120 55.966 56.100 -0.024 0.000 1.056 158 R CB 0.299 30.585 30.300 -0.024 0.000 0.939 158 R HN 0.493 nan 8.270 nan 0.000 0.411 159 V N 3.309 123.217 119.914 -0.011 0.000 2.735 159 V HA 0.359 4.388 4.120 -0.152 0.000 0.310 159 V C -0.244 175.848 176.094 -0.003 0.000 1.061 159 V CA -0.456 61.843 62.300 -0.002 0.000 0.913 159 V CB 2.232 34.058 31.823 0.005 0.000 1.005 159 V HN 0.982 nan 8.190 nan 0.000 0.428 160 S N 3.586 119.285 115.700 -0.001 0.000 2.652 160 S HA 0.279 4.658 4.470 -0.152 0.000 0.270 160 S C 1.372 175.973 174.600 0.002 0.000 1.243 160 S CA 0.135 58.334 58.200 -0.002 0.000 0.999 160 S CB 1.402 64.600 63.200 -0.003 0.000 0.973 160 S HN 1.449 nan 8.310 nan 0.000 0.544 161 S N 0.861 116.562 115.700 0.001 0.000 2.465 161 S HA -0.194 4.185 4.470 -0.152 0.000 0.241 161 S C 1.319 175.923 174.600 0.006 0.000 1.000 161 S CA 1.064 59.266 58.200 0.004 0.000 0.964 161 S CB -0.979 62.222 63.200 0.002 0.000 0.763 161 S HN 0.904 nan 8.310 nan 0.000 0.512 162 N N 1.126 119.830 118.700 0.006 0.000 2.336 162 N HA 0.151 4.800 4.740 -0.152 0.000 0.189 162 N C 1.136 176.653 175.510 0.011 0.000 1.113 162 N CA 0.690 53.745 53.050 0.008 0.000 0.858 162 N CB -0.238 38.253 38.487 0.006 0.000 0.970 162 N HN 0.629 nan 8.380 nan 0.000 0.471 163 G N -0.285 108.522 108.800 0.012 0.000 2.137 163 G HA2 -0.241 3.628 3.960 -0.152 0.000 0.237 163 G HA3 -0.241 3.628 3.960 -0.152 0.000 0.237 163 G C -0.491 174.420 174.900 0.017 0.000 1.002 163 G CA 0.141 45.251 45.100 0.017 0.000 0.702 163 G HN 0.406 nan 8.290 nan 0.000 0.515 164 S N 2.279 117.986 115.700 0.012 0.000 2.457 164 S HA 0.606 4.985 4.470 -0.152 0.000 0.289 164 S C -1.845 172.761 174.600 0.011 0.000 1.163 164 S CA -0.970 57.237 58.200 0.012 0.000 1.078 164 S CB 2.060 65.265 63.200 0.007 0.000 0.987 164 S HN 0.306 nan 8.310 nan 0.000 0.482 165 P HA 0.079 nan 4.420 nan 0.000 0.268 165 P C -0.886 176.416 177.300 0.003 0.000 1.204 165 P CA -0.185 62.924 63.100 0.013 0.000 0.768 165 P CB 0.444 32.159 31.700 0.026 0.000 0.842 166 Q N 1.097 120.894 119.800 -0.005 0.000 2.230 166 Q HA 0.507 4.756 4.340 -0.152 0.000 0.248 166 Q C 0.980 176.967 176.000 -0.021 0.000 0.915 166 Q CA -0.696 55.098 55.803 -0.015 0.000 0.900 166 Q CB 1.239 29.966 28.738 -0.019 0.000 1.229 166 Q HN 0.511 nan 8.270 nan 0.000 0.439 167 G N -0.162 108.619 108.800 -0.032 0.000 2.599 167 G HA2 0.210 4.079 3.960 -0.152 0.000 0.264 167 G HA3 0.210 4.079 3.960 -0.152 0.000 0.264 167 G C -0.130 174.742 174.900 -0.046 0.000 1.200 167 G CA -0.290 44.783 45.100 -0.046 0.000 0.896 167 G HN 0.703 nan 8.290 nan 0.000 0.536 168 S N -1.805 113.863 115.700 -0.053 0.000 3.533 168 S HA -0.189 4.190 4.470 -0.152 0.000 0.347 168 S C 0.540 175.114 174.600 -0.043 0.000 1.101 168 S CA 1.010 59.181 58.200 -0.049 0.000 1.009 168 S CB -1.597 61.574 63.200 -0.048 0.000 0.916 168 S HN 1.034 nan 8.310 nan 0.000 0.496 169 S N -0.195 115.480 115.700 -0.042 0.000 2.549 169 S HA 0.780 5.159 4.470 -0.152 0.000 0.297 169 S C -0.455 174.115 174.600 -0.050 0.000 1.115 169 S CA -0.234 57.941 58.200 -0.043 0.000 1.059 169 S CB 1.909 65.086 63.200 -0.037 0.000 1.046 169 S HN 0.752 nan 8.310 nan 0.000 0.506 170 V N 3.409 123.289 119.914 -0.057 0.000 2.686 170 V HA 0.918 4.947 4.120 -0.152 0.000 0.306 170 V C -0.198 175.849 176.094 -0.078 0.000 1.065 170 V CA 0.258 62.514 62.300 -0.073 0.000 0.894 170 V CB 1.463 33.238 31.823 -0.080 0.000 1.004 170 V HN 1.085 nan 8.190 nan 0.000 0.424 171 G N 6.021 114.765 108.800 -0.092 0.000 2.733 171 G HA2 0.772 4.641 3.960 -0.152 0.000 0.297 171 G HA3 0.772 4.641 3.960 -0.152 0.000 0.297 171 G C -1.639 173.196 174.900 -0.108 0.000 1.422 171 G CA -0.917 44.127 45.100 -0.093 0.000 0.942 171 G HN 0.820 nan 8.290 nan 0.000 0.510 172 R N -0.165 120.282 120.500 -0.088 0.000 2.771 172 R HA 0.818 5.067 4.340 -0.152 0.000 0.274 172 R C -1.080 175.195 176.300 -0.042 0.000 0.987 172 R CA -1.059 55.007 56.100 -0.056 0.000 0.908 172 R CB 2.589 32.881 30.300 -0.014 0.000 1.213 172 R HN 0.799 nan 8.270 nan 0.000 0.468 173 A N 2.299 125.090 122.820 -0.047 0.000 2.359 173 A HA 0.674 4.903 4.320 -0.152 0.000 0.303 173 A C -1.354 176.251 177.584 0.034 0.000 1.066 173 A CA -0.628 51.392 52.037 -0.029 0.000 0.730 173 A CB 0.928 19.871 19.000 -0.095 0.000 1.211 173 A HN 0.408 nan 8.150 nan 0.000 0.439 174 L N 1.924 123.209 121.223 0.104 0.000 2.362 174 L HA 0.557 4.806 4.340 -0.152 0.000 0.271 174 L C -0.230 176.767 176.870 0.212 0.000 1.002 174 L CA -0.352 54.565 54.840 0.129 0.000 0.818 174 L CB 1.491 43.560 42.059 0.017 0.000 1.298 174 L HN 0.705 nan 8.230 nan 0.000 0.420 175 F N 1.023 121.036 119.950 0.105 0.000 2.518 175 F HA 0.018 4.461 4.527 -0.139 0.000 0.359 175 F C 1.093 176.875 175.800 -0.029 0.000 1.118 175 F CA 0.239 58.176 58.000 -0.106 0.000 1.287 175 F CB 0.507 39.206 39.000 -0.501 0.000 1.132 175 F HN 0.529 nan 8.300 nan 0.000 0.587 176 Y N 4.360 124.081 120.300 -0.965 0.000 2.145 176 Y HA 0.064 4.522 4.550 -0.154 0.000 0.286 176 Y C 1.210 176.879 175.900 -0.386 0.000 1.145 176 Y CA 1.370 59.119 58.100 -0.585 0.000 1.148 176 Y CB -0.563 37.549 38.460 -0.580 0.000 0.981 176 Y HN 0.571 nan 8.280 nan 0.000 0.507 177 A N 1.417 124.039 122.820 -0.329 0.000 2.409 177 A HA 0.342 4.572 4.320 -0.152 0.000 0.262 177 A C -2.399 175.272 177.584 0.144 0.000 1.113 177 A CA -1.389 50.663 52.037 0.026 0.000 0.790 177 A CB -0.477 18.686 19.000 0.273 0.000 1.046 177 A HN 0.208 nan 8.150 nan 0.000 0.496 178 P HA 0.217 nan 4.420 nan 0.000 0.268 178 P C -0.765 176.785 177.300 0.417 0.000 1.208 178 P CA 0.052 63.284 63.100 0.220 0.000 0.777 178 P CB 0.565 32.359 31.700 0.156 0.000 0.875 179 V N 2.149 122.282 119.914 0.366 0.000 2.495 179 V HA 0.191 4.220 4.120 -0.152 0.000 0.298 179 V C 0.064 176.181 176.094 0.038 0.000 1.031 179 V CA -0.445 62.015 62.300 0.267 0.000 0.871 179 V CB 1.351 33.285 31.823 0.186 0.000 0.988 179 V HN 0.575 nan 8.190 nan 0.000 0.432 180 H N 4.383 123.189 119.070 -0.440 0.000 3.014 180 H HA 0.230 4.695 4.556 -0.152 0.000 0.266 180 H C 0.907 175.982 175.328 -0.422 0.000 1.455 180 H CA -0.672 54.782 56.048 -0.991 0.000 1.402 180 H CB 0.646 29.598 29.762 -1.351 0.000 1.626 180 H HN 0.743 nan 8.280 nan 0.000 0.520 181 I N 2.223 122.709 120.570 -0.140 0.000 3.059 181 I HA 0.098 4.177 4.170 -0.152 0.000 0.270 181 I C 0.223 176.444 176.117 0.173 0.000 1.238 181 I CA -0.098 61.243 61.300 0.069 0.000 1.478 181 I CB -0.099 37.995 38.000 0.157 0.000 1.097 181 I HN 0.332 nan 8.210 nan 0.000 0.455 182 W N 0.151 121.412 121.300 -0.065 0.000 3.118 182 W HA 0.755 5.322 4.660 -0.154 0.000 0.328 182 W C -1.356 175.046 176.519 -0.195 0.000 1.239 182 W CA -0.740 56.562 57.345 -0.072 0.000 1.176 182 W CB 1.272 30.757 29.460 0.042 0.000 1.433 182 W HN -0.173 nan 8.180 nan 0.000 0.562 183 E N 1.175 121.490 120.200 0.191 0.000 2.311 183 E HA 0.151 4.410 4.350 -0.152 0.000 0.281 183 E C 0.783 177.588 176.600 0.341 0.000 0.905 183 E CA 0.037 56.483 56.400 0.076 0.000 0.778 183 E CB 2.547 32.117 29.700 -0.218 0.000 1.240 183 E HN 0.528 nan 8.360 nan 0.000 0.410 184 S N 1.774 117.745 115.700 0.453 0.000 2.420 184 S HA -0.214 4.165 4.470 -0.152 0.000 0.237 184 S C 1.568 176.263 174.600 0.159 0.000 1.023 184 S CA 1.821 60.215 58.200 0.323 0.000 0.991 184 S CB -0.196 63.183 63.200 0.299 0.000 0.792 184 S HN 0.409 nan 8.310 nan 0.000 0.488 185 S N 1.239 117.013 115.700 0.122 0.000 2.593 185 S HA 0.539 4.918 4.470 -0.152 0.000 0.217 185 S C 0.683 175.311 174.600 0.047 0.000 0.966 185 S CA -0.068 58.175 58.200 0.071 0.000 0.914 185 S CB -0.467 62.769 63.200 0.059 0.000 0.776 185 S HN 0.765 nan 8.310 nan 0.000 0.523 186 A N 1.924 124.775 122.820 0.052 0.000 2.454 186 A HA 0.505 4.734 4.320 -0.152 0.000 0.260 186 A C 1.464 179.061 177.584 0.022 0.000 1.106 186 A CA -0.044 52.008 52.037 0.025 0.000 0.780 186 A CB 0.228 19.239 19.000 0.018 0.000 1.044 186 A HN 0.985 nan 8.150 nan 0.000 0.498 187 V N 2.179 122.095 119.914 0.004 0.000 2.453 187 V HA 0.046 4.075 4.120 -0.152 0.000 0.247 187 V C 0.630 176.715 176.094 -0.016 0.000 1.048 187 V CA 1.334 63.629 62.300 -0.008 0.000 1.049 187 V CB -0.930 30.883 31.823 -0.017 0.000 0.672 187 V HN 0.494 nan 8.190 nan 0.000 0.457 188 V N 1.035 120.940 119.914 -0.015 0.000 2.483 188 V HA 0.860 4.889 4.120 -0.152 0.000 0.297 188 V C -0.107 175.988 176.094 0.002 0.000 1.027 188 V CA -0.093 62.193 62.300 -0.024 0.000 0.855 188 V CB 1.056 32.852 31.823 -0.045 0.000 0.995 188 V HN 0.590 nan 8.190 nan 0.000 0.424 189 A N 3.818 126.658 122.820 0.033 0.000 2.310 189 A HA 0.863 5.092 4.320 -0.152 0.000 0.304 189 A C 0.012 177.666 177.584 0.117 0.000 1.231 189 A CA -0.317 51.781 52.037 0.101 0.000 0.799 189 A CB 1.098 20.213 19.000 0.192 0.000 1.162 189 A HN 1.042 nan 8.150 nan 0.000 0.486 190 S N 1.416 117.168 115.700 0.087 0.000 2.599 190 S HA 0.947 5.326 4.470 -0.152 0.000 0.294 190 S C -0.589 174.094 174.600 0.138 0.000 1.094 190 S CA -0.661 57.553 58.200 0.023 0.000 0.931 190 S CB 1.494 64.639 63.200 -0.091 0.000 1.093 190 S HN 1.532 nan 8.310 nan 0.000 0.488 191 F N -1.292 118.706 119.950 0.081 0.000 2.645 191 F HA 0.873 5.305 4.527 -0.159 0.000 0.310 191 F C -0.885 174.866 175.800 -0.081 0.000 1.102 191 F CA -0.813 57.147 58.000 -0.066 0.000 0.952 191 F CB 1.420 40.441 39.000 0.037 0.000 1.326 191 F HN 0.679 nan 8.300 nan 0.000 0.456 192 E N 1.274 121.459 120.200 -0.025 0.000 2.331 192 E HA 0.740 4.999 4.350 -0.152 0.000 0.275 192 E C -1.854 174.712 176.600 -0.056 0.000 0.895 192 E CA -0.943 55.439 56.400 -0.031 0.000 0.753 192 E CB 2.421 32.061 29.700 -0.101 0.000 1.216 192 E HN 1.129 nan 8.360 nan 0.000 0.434 193 A N 2.041 124.866 122.820 0.008 0.000 2.475 193 A HA 0.804 5.033 4.320 -0.152 0.000 0.301 193 A C -0.998 176.612 177.584 0.043 0.000 1.059 193 A CA -0.496 51.528 52.037 -0.022 0.000 0.710 193 A CB 1.858 20.584 19.000 -0.456 0.000 1.288 193 A HN 0.429 nan 8.150 nan 0.000 0.408 194 T N 1.638 116.294 114.554 0.170 0.000 2.916 194 T HA 0.710 4.969 4.350 -0.152 0.000 0.298 194 T C -1.026 173.919 174.700 0.410 0.000 1.031 194 T CA -0.197 61.973 62.100 0.116 0.000 0.993 194 T CB 0.913 69.804 68.868 0.038 0.000 1.045 194 T HN 1.083 nan 8.240 nan 0.000 0.454 195 F N -0.510 119.525 119.950 0.141 0.000 2.613 195 F HA 0.831 5.265 4.527 -0.155 0.000 0.310 195 F C -0.266 175.648 175.800 0.190 0.000 1.085 195 F CA -1.111 57.045 58.000 0.261 0.000 0.945 195 F CB 1.161 40.319 39.000 0.263 0.000 1.298 195 F HN 0.574 nan 8.300 nan 0.000 0.455 196 T N 0.443 115.233 114.554 0.393 0.000 2.918 196 T HA 0.859 5.118 4.350 -0.152 0.000 0.286 196 T C -1.026 173.915 174.700 0.401 0.000 1.026 196 T CA -0.598 61.611 62.100 0.183 0.000 1.031 196 T CB 1.806 70.718 68.868 0.074 0.000 1.046 196 T HN 1.071 nan 8.240 nan 0.000 0.479 197 F N -0.121 119.947 119.950 0.198 0.000 2.668 197 F HA 0.760 5.195 4.527 -0.154 0.000 0.309 197 F C -1.952 173.970 175.800 0.204 0.000 1.117 197 F CA -1.740 56.405 58.000 0.241 0.000 0.951 197 F CB 1.670 40.866 39.000 0.326 0.000 1.323 197 F HN 0.694 nan 8.300 nan 0.000 0.451 198 L N 3.663 125.111 121.223 0.376 0.000 2.427 198 L HA 0.594 4.843 4.340 -0.152 0.000 0.264 198 L C -1.561 175.512 176.870 0.339 0.000 0.989 198 L CA -0.547 54.462 54.840 0.281 0.000 0.865 198 L CB 1.170 43.330 42.059 0.169 0.000 1.209 198 L HN 0.701 nan 8.230 nan 0.000 0.430 199 I N 5.036 125.859 120.570 0.421 0.000 2.321 199 I HA 0.398 4.477 4.170 -0.152 0.000 0.291 199 I C -0.263 175.974 176.117 0.199 0.000 0.998 199 I CA -0.223 61.265 61.300 0.312 0.000 1.227 199 I CB 1.500 39.721 38.000 0.368 0.000 1.368 199 I HN 0.464 nan 8.210 nan 0.000 0.466 200 K N 4.153 124.634 120.400 0.136 0.000 2.469 200 K HA 0.711 4.941 4.320 -0.152 0.000 0.254 200 K C -1.413 175.229 176.600 0.070 0.000 0.939 200 K CA -0.500 55.840 56.287 0.087 0.000 0.812 200 K CB 2.169 34.714 32.500 0.074 0.000 1.301 200 K HN 0.518 nan 8.250 nan 0.000 0.433 201 S N 2.366 118.097 115.700 0.051 0.000 2.543 201 S HA 0.451 4.830 4.470 -0.152 0.000 0.271 201 S C -2.643 171.974 174.600 0.029 0.000 1.148 201 S CA -0.947 57.281 58.200 0.046 0.000 0.914 201 S CB 1.478 64.713 63.200 0.059 0.000 1.096 201 S HN 0.591 nan 8.310 nan 0.000 0.471 202 P HA 0.315 nan 4.420 nan 0.000 0.248 202 P C -0.706 176.604 177.300 0.016 0.000 1.708 202 P CA -0.081 63.028 63.100 0.015 0.000 1.062 202 P CB -0.086 31.622 31.700 0.013 0.000 1.562 203 D N -0.553 119.865 120.400 0.029 0.000 2.217 203 D HA 0.172 4.721 4.640 -0.152 0.000 0.248 203 D C 0.946 177.243 176.300 -0.004 0.000 1.008 203 D CA -0.385 53.649 54.000 0.056 0.000 0.914 203 D CB 2.138 43.010 40.800 0.119 0.000 1.182 203 D HN -0.181 nan 8.370 nan 0.000 0.451 204 S N 0.724 116.412 115.700 -0.021 0.000 2.392 204 S HA -0.137 4.242 4.470 -0.152 0.000 0.232 204 S C 0.415 174.604 174.600 -0.685 0.000 1.041 204 S CA 1.138 59.164 58.200 -0.290 0.000 1.026 204 S CB -0.161 62.909 63.200 -0.218 0.000 0.845 204 S HN 0.465 nan 8.310 nan 0.000 0.465 205 H N -0.890 118.109 119.070 -0.118 0.000 2.996 205 H HA 0.356 4.821 4.556 -0.152 0.000 0.368 205 H C -3.069 172.231 175.328 -0.047 0.000 1.185 205 H CA -2.131 53.816 56.048 -0.168 0.000 1.160 205 H CB 1.199 30.758 29.762 -0.339 0.000 1.820 205 H HN 0.058 nan 8.280 nan 0.000 0.547 206 P HA 0.437 nan 4.420 nan 0.000 0.278 206 P C -0.904 176.487 177.300 0.152 0.000 1.238 206 P CA -0.280 62.893 63.100 0.122 0.000 0.794 206 P CB 1.366 33.118 31.700 0.087 0.000 0.955 207 A N 1.792 124.677 122.820 0.108 0.000 2.606 207 A HA 0.457 4.686 4.320 -0.152 0.000 0.293 207 A C -0.038 177.572 177.584 0.044 0.000 1.082 207 A CA -0.447 51.624 52.037 0.057 0.000 0.685 207 A CB 0.987 19.879 19.000 -0.179 0.000 1.284 207 A HN 0.467 nan 8.150 nan 0.000 0.408 208 D N -0.267 120.157 120.400 0.039 0.000 2.454 208 D HA 0.402 4.951 4.640 -0.152 0.000 0.219 208 D C 0.752 177.113 176.300 0.101 0.000 1.081 208 D CA 1.535 55.575 54.000 0.066 0.000 0.867 208 D CB 1.372 42.190 40.800 0.029 0.000 1.054 208 D HN 1.216 nan 8.370 nan 0.000 0.500 209 G N 0.499 109.347 108.800 0.080 0.000 2.369 209 G HA2 0.196 4.065 3.960 -0.152 0.000 0.293 209 G HA3 0.196 4.065 3.960 -0.152 0.000 0.293 209 G C -1.778 173.132 174.900 0.017 0.000 1.301 209 G CA -0.898 44.252 45.100 0.084 0.000 0.913 209 G HN 0.017 nan 8.290 nan 0.000 0.540 210 I N 0.359 120.915 120.570 -0.024 0.000 2.689 210 I HA 0.749 4.828 4.170 -0.152 0.000 0.299 210 I C 0.317 176.393 176.117 -0.068 0.000 1.059 210 I CA -0.959 60.291 61.300 -0.085 0.000 1.055 210 I CB 2.257 40.182 38.000 -0.125 0.000 1.243 210 I HN 1.050 nan 8.210 nan 0.000 0.425 211 A N 4.456 127.221 122.820 -0.091 0.000 2.449 211 A HA 0.691 4.920 4.320 -0.152 0.000 0.302 211 A C -1.385 176.198 177.584 -0.002 0.000 1.048 211 A CA -0.415 51.622 52.037 0.001 0.000 0.708 211 A CB 1.275 20.274 19.000 -0.001 0.000 1.274 211 A HN 0.568 nan 8.150 nan 0.000 0.410 212 F N 3.186 123.132 119.950 -0.005 0.000 2.394 212 F HA 0.735 5.173 4.527 -0.148 0.000 0.340 212 F C -0.721 175.182 175.800 0.171 0.000 1.105 212 F CA -0.951 57.046 58.000 -0.005 0.000 1.124 212 F CB 0.672 39.776 39.000 0.173 0.000 1.145 212 F HN 0.592 nan 8.300 nan 0.000 0.505 213 F N 5.003 124.396 119.950 -0.928 0.000 2.643 213 F HA 0.811 5.250 4.527 -0.147 0.000 0.314 213 F C -2.017 173.311 175.800 -0.787 0.000 1.096 213 F CA -1.870 55.728 58.000 -0.670 0.000 0.953 213 F CB 1.040 39.812 39.000 -0.380 0.000 1.345 213 F HN 0.291 nan 8.300 nan 0.000 0.468 214 I N 2.365 122.687 120.570 -0.412 0.000 2.498 214 I HA 0.677 4.757 4.170 -0.152 0.000 0.290 214 I C -0.646 175.437 176.117 -0.057 0.000 1.032 214 I CA -0.578 60.511 61.300 -0.352 0.000 1.073 214 I CB 2.210 40.045 38.000 -0.275 0.000 1.251 214 I HN 0.912 nan 8.210 nan 0.000 0.426 215 S N 3.629 119.301 115.700 -0.047 0.000 2.671 215 S HA 0.502 4.881 4.470 -0.152 0.000 0.277 215 S C -0.968 173.656 174.600 0.040 0.000 1.165 215 S CA -1.145 57.093 58.200 0.063 0.000 0.822 215 S CB 1.471 64.779 63.200 0.180 0.000 1.150 215 S HN 0.658 nan 8.310 nan 0.000 0.479 216 N N 0.957 119.690 118.700 0.055 0.000 2.374 216 N HA 0.026 4.675 4.740 -0.152 0.000 0.241 216 N C 1.750 177.277 175.510 0.029 0.000 1.262 216 N CA 0.081 53.161 53.050 0.050 0.000 0.880 216 N CB 0.149 38.664 38.487 0.047 0.000 1.105 216 N HN 0.920 nan 8.380 nan 0.000 0.438 217 I N -2.048 118.536 120.570 0.023 0.000 2.264 217 I HA -0.242 3.837 4.170 -0.152 0.000 0.248 217 I C 0.977 177.072 176.117 -0.035 0.000 1.111 217 I CA 1.755 63.049 61.300 -0.010 0.000 1.382 217 I CB -0.453 37.531 38.000 -0.027 0.000 1.060 217 I HN 0.504 nan 8.210 nan 0.000 0.418 218 D N 1.293 121.678 120.400 -0.026 0.000 2.325 218 D HA 0.016 4.565 4.640 -0.152 0.000 0.225 218 D C 0.856 177.144 176.300 -0.021 0.000 1.096 218 D CA -0.108 53.871 54.000 -0.035 0.000 0.844 218 D CB -0.064 40.715 40.800 -0.036 0.000 0.925 218 D HN 0.296 nan 8.370 nan 0.000 0.513 219 S N 0.508 116.207 115.700 -0.002 0.000 2.558 219 S HA 0.203 4.582 4.470 -0.152 0.000 0.291 219 S C 0.144 174.740 174.600 -0.008 0.000 1.306 219 S CA -0.063 58.141 58.200 0.006 0.000 1.056 219 S CB 0.227 63.464 63.200 0.062 0.000 0.836 219 S HN 0.502 nan 8.310 nan 0.000 0.504 220 S N 4.202 119.878 115.700 -0.039 0.000 2.618 220 S HA 0.561 4.941 4.470 -0.152 0.000 0.277 220 S C -0.526 174.016 174.600 -0.095 0.000 1.138 220 S CA -1.081 57.087 58.200 -0.053 0.000 0.844 220 S CB 0.535 63.707 63.200 -0.045 0.000 1.127 220 S HN 0.674 nan 8.310 nan 0.000 0.474 221 I N 2.310 122.818 120.570 -0.103 0.000 2.662 221 I HA 0.176 4.255 4.170 -0.152 0.000 0.285 221 I C -2.144 173.909 176.117 -0.106 0.000 1.161 221 I CA -1.243 59.977 61.300 -0.133 0.000 1.415 221 I CB -0.077 37.853 38.000 -0.116 0.000 1.385 221 I HN 0.465 nan 8.210 nan 0.000 0.552 222 P HA 0.048 nan 4.420 nan 0.000 0.271 222 P C -0.269 176.998 177.300 -0.055 0.000 1.216 222 P CA -0.314 62.742 63.100 -0.075 0.000 0.776 222 P CB 0.679 32.337 31.700 -0.070 0.000 0.881 223 S N 2.170 117.847 115.700 -0.037 0.000 2.626 223 S HA 0.242 4.621 4.470 -0.152 0.000 0.303 223 S C 1.398 175.983 174.600 -0.024 0.000 1.256 223 S CA 1.248 59.431 58.200 -0.029 0.000 1.069 223 S CB -1.286 61.902 63.200 -0.020 0.000 0.807 223 S HN 0.901 nan 8.310 nan 0.000 0.500 224 G N 3.248 112.033 108.800 -0.026 0.000 2.221 224 G HA2 -0.262 3.607 3.960 -0.152 0.000 0.265 224 G HA3 -0.262 3.607 3.960 -0.152 0.000 0.265 224 G C 0.446 175.335 174.900 -0.019 0.000 1.041 224 G CA 0.527 45.615 45.100 -0.020 0.000 0.807 224 G HN 1.397 nan 8.290 nan 0.000 0.502 225 S N -0.736 114.944 115.700 -0.034 0.000 2.614 225 S HA 0.424 4.803 4.470 -0.152 0.000 0.230 225 S C 1.217 175.791 174.600 -0.043 0.000 0.952 225 S CA 0.832 59.010 58.200 -0.036 0.000 0.949 225 S CB 0.259 63.418 63.200 -0.069 0.000 0.786 225 S HN 1.581 nan 8.310 nan 0.000 0.478 226 T N -1.050 113.481 114.554 -0.038 0.000 2.689 226 T HA 0.557 4.816 4.350 -0.152 0.000 0.308 226 T C 1.413 176.099 174.700 -0.023 0.000 1.021 226 T CA 0.336 62.413 62.100 -0.039 0.000 0.973 226 T CB -0.104 68.739 68.868 -0.041 0.000 1.113 226 T HN 1.227 nan 8.240 nan 0.000 0.522 227 G N 1.818 110.601 108.800 -0.028 0.000 2.651 227 G HA2 -0.413 3.456 3.960 -0.152 0.000 0.315 227 G HA3 -0.413 3.456 3.960 -0.152 0.000 0.315 227 G C 0.893 175.803 174.900 0.017 0.000 1.258 227 G CA 1.130 46.219 45.100 -0.019 0.000 1.002 227 G HN 1.295 nan 8.290 nan 0.000 0.551 228 R N 0.761 121.290 120.500 0.049 0.000 2.285 228 R HA 0.227 4.476 4.340 -0.152 0.000 0.213 228 R C 2.230 178.585 176.300 0.092 0.000 1.068 228 R CA 1.596 57.754 56.100 0.095 0.000 1.004 228 R CB -0.325 30.049 30.300 0.123 0.000 0.873 228 R HN 0.492 nan 8.270 nan 0.000 0.467 229 L N 0.895 122.160 121.223 0.070 0.000 2.592 229 L HA 0.209 4.458 4.340 -0.152 0.000 0.227 229 L C 0.653 177.556 176.870 0.056 0.000 1.127 229 L CA -0.030 54.872 54.840 0.104 0.000 0.884 229 L CB -0.158 41.954 42.059 0.088 0.000 1.065 229 L HN 0.178 nan 8.230 nan 0.000 0.457 230 L N 0.489 121.715 121.223 0.006 0.000 4.179 230 L HA -0.301 3.948 4.340 -0.152 0.000 0.418 230 L C 1.203 177.979 176.870 -0.156 0.000 1.168 230 L CA 0.362 55.171 54.840 -0.052 0.000 0.972 230 L CB -2.344 39.703 42.059 -0.020 0.000 2.005 230 L HN 0.556 nan 8.230 nan 0.000 0.935 231 G N -1.056 107.646 108.800 -0.162 0.000 2.168 231 G HA2 -0.341 3.528 3.960 -0.152 0.000 0.263 231 G HA3 -0.341 3.528 3.960 -0.152 0.000 0.263 231 G C 0.669 175.326 174.900 -0.405 0.000 0.977 231 G CA 0.649 45.603 45.100 -0.242 0.000 0.659 231 G HN 0.439 nan 8.290 nan 0.000 0.533 232 L N -2.186 118.758 121.223 -0.466 0.000 2.388 232 L HA 0.476 4.725 4.340 -0.152 0.000 0.209 232 L C 0.779 177.122 176.870 -0.877 0.000 1.061 232 L CA 0.335 54.671 54.840 -0.840 0.000 0.834 232 L CB 0.193 41.576 42.059 -1.126 0.000 1.029 232 L HN 0.169 nan 8.230 nan 0.000 0.473 233 F N -0.211 119.663 119.950 -0.126 0.000 2.551 233 F HA 0.369 4.805 4.527 -0.151 0.000 0.316 233 F C -1.713 174.050 175.800 -0.063 0.000 1.089 233 F CA -1.775 56.177 58.000 -0.080 0.000 0.915 233 F CB 1.365 40.331 39.000 -0.057 0.000 1.186 233 F HN -0.291 nan 8.300 nan 0.000 0.456 234 P HA 0.027 nan 4.420 nan 0.000 0.241 234 P C -0.885 176.450 177.300 0.059 0.000 1.191 234 P CA 0.931 64.068 63.100 0.061 0.000 0.771 234 P CB 0.081 31.806 31.700 0.040 0.000 0.929 235 D N -2.271 118.177 120.400 0.080 0.000 2.768 235 D HA 0.454 5.004 4.640 -0.152 0.000 0.327 235 D C -0.285 176.022 176.300 0.012 0.000 1.302 235 D CA -0.903 53.118 54.000 0.036 0.000 0.897 235 D CB -0.076 40.732 40.800 0.013 0.000 1.420 235 D HN -0.206 nan 8.370 nan 0.000 0.494 236 A N -0.610 122.198 122.820 -0.020 0.000 2.423 236 A HA 0.282 4.511 4.320 -0.152 0.000 0.246 236 A C 0.142 177.669 177.584 -0.096 0.000 1.278 236 A CA -0.403 51.602 52.037 -0.052 0.000 0.903 236 A CB -1.229 17.758 19.000 -0.022 0.000 0.997 236 A HN 0.464 nan 8.150 nan 0.000 0.510 237 N N 0.000 118.641 118.700 -0.099 0.000 1.763 237 N HA 0.000 4.649 4.740 -0.152 0.000 0.220 237 N CA 0.000 52.991 53.050 -0.098 0.000 0.885 237 N CB 0.000 38.448 38.487 -0.066 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667