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 1b14_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDLTNKNVIF VAALGGIGLD TSRELVKRNL KNFVILDRVE NPTALAELKA DATA SEQUENCE INPKVNITFH TYDVTVPVAE SKKLLKKIFD QLKTVDILIN GAGILDDHQI DATA SEQUENCE ERTIAINFTG LVNTTTAILD FWDKRKGGPG GIIANICSVT GFNAIHQVPV DATA SEQUENCE YSASKAAVVS FTNSLAKLAP ITGVTAYSIN PGITRTPLVH TFNSWLDVEP DATA SEQUENCE RVAELLLSHP TQTSEQCGQN FVKAIEANKN GAIWKLDLGT LEAIEWTKHW DATA SEQUENCE DSHI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 D N 4.087 124.488 120.400 0.003 0.000 2.280 2 D HA 0.359 5.045 4.640 0.077 0.000 0.243 2 D C 0.220 176.522 176.300 0.004 0.000 1.129 2 D CA -0.142 53.858 54.000 -0.000 0.000 0.848 2 D CB 1.006 41.805 40.800 -0.001 0.000 1.107 2 D HN 0.861 nan 8.370 nan 0.000 0.471 3 L N 2.505 123.728 121.223 0.001 0.000 2.492 3 L HA 0.054 4.441 4.340 0.077 0.000 0.223 3 L C 0.730 177.601 176.870 0.002 0.000 1.132 3 L CA 0.310 55.153 54.840 0.005 0.000 0.850 3 L CB -0.198 41.857 42.059 -0.006 0.000 0.966 3 L HN 0.406 nan 8.230 nan 0.000 0.454 4 T N 1.804 116.356 114.554 -0.003 0.000 2.831 4 T HA -0.042 4.354 4.350 0.077 0.000 0.291 4 T C 0.680 175.383 174.700 0.005 0.000 0.981 4 T CA 0.108 62.206 62.100 -0.002 0.000 1.174 4 T CB 0.073 68.939 68.868 -0.004 0.000 0.929 4 T HN 0.329 nan 8.240 nan 0.000 0.532 5 N N 0.734 119.439 118.700 0.008 0.000 2.782 5 N HA -0.138 4.648 4.740 0.077 0.000 0.251 5 N C -0.248 175.274 175.510 0.019 0.000 1.101 5 N CA 0.949 54.006 53.050 0.013 0.000 0.764 5 N CB -0.510 37.983 38.487 0.010 0.000 1.122 5 N HN 0.510 nan 8.380 nan 0.000 0.561 6 K N 1.083 121.498 120.400 0.025 0.000 2.098 6 K HA 0.305 4.671 4.320 0.077 0.000 0.257 6 K C 0.424 177.054 176.600 0.050 0.000 0.999 6 K CA -0.375 55.933 56.287 0.036 0.000 0.924 6 K CB 0.603 33.128 32.500 0.042 0.000 1.028 6 K HN 0.047 nan 8.250 nan 0.000 0.466 7 N N 0.885 119.615 118.700 0.050 0.000 2.444 7 N HA 0.251 5.037 4.740 0.077 0.000 0.262 7 N C -1.044 174.516 175.510 0.084 0.000 0.974 7 N CA -0.385 52.694 53.050 0.049 0.000 0.933 7 N CB 1.365 39.847 38.487 -0.007 0.000 1.137 7 N HN 0.097 nan 8.380 nan 0.000 0.498 8 V N 3.570 123.567 119.914 0.139 0.000 2.495 8 V HA 0.503 4.669 4.120 0.077 0.000 0.298 8 V C 0.267 176.450 176.094 0.149 0.000 1.031 8 V CA -0.753 61.665 62.300 0.197 0.000 0.871 8 V CB 1.750 33.759 31.823 0.311 0.000 0.988 8 V HN 0.459 nan 8.190 nan 0.000 0.432 9 I N 5.048 125.669 120.570 0.085 0.000 2.336 9 I HA 0.399 4.615 4.170 0.077 0.000 0.292 9 I C -1.042 175.135 176.117 0.101 0.000 0.991 9 I CA -0.316 60.988 61.300 0.007 0.000 1.227 9 I CB 1.321 39.273 38.000 -0.081 0.000 1.366 9 I HN 0.466 nan 8.210 nan 0.000 0.466 10 F N 7.620 127.498 119.950 -0.119 0.000 2.434 10 F HA 0.428 4.998 4.527 0.072 0.000 0.355 10 F C -0.337 175.434 175.800 -0.049 0.000 1.115 10 F CA -1.177 56.807 58.000 -0.027 0.000 1.010 10 F CB 1.130 40.151 39.000 0.035 0.000 1.234 10 F HN 0.010 nan 8.300 nan 0.000 0.439 11 V N 6.688 126.865 119.914 0.439 0.000 2.446 11 V HA 0.431 4.597 4.120 0.077 0.000 0.276 11 V C 0.733 177.072 176.094 0.408 0.000 1.030 11 V CA 0.306 62.806 62.300 0.334 0.000 1.033 11 V CB 0.282 32.281 31.823 0.293 0.000 0.993 11 V HN 1.122 nan 8.190 nan 0.000 0.477 12 A N 4.405 127.345 122.820 0.199 0.000 2.971 12 A HA -0.087 4.280 4.320 0.077 0.000 0.280 12 A C 1.470 178.977 177.584 -0.129 0.000 1.430 12 A CA 0.654 52.755 52.037 0.107 0.000 0.749 12 A CB -1.608 17.497 19.000 0.175 0.000 1.038 12 A HN 1.825 nan 8.150 nan 0.000 0.510 13 A N -0.941 121.612 122.820 -0.445 0.000 2.168 13 A HA 0.365 4.731 4.320 0.077 0.000 0.215 13 A C 1.509 178.819 177.584 -0.457 0.000 1.152 13 A CA 1.522 52.921 52.037 -1.064 0.000 0.716 13 A CB -0.217 18.248 19.000 -0.891 0.000 0.794 13 A HN 1.160 nan 8.150 nan 0.000 0.465 14 L N -0.862 120.250 121.223 -0.185 0.000 2.728 14 L HA 0.262 4.648 4.340 0.077 0.000 0.238 14 L C 1.277 178.118 176.870 -0.048 0.000 1.143 14 L CA -0.228 54.560 54.840 -0.087 0.000 0.937 14 L CB 0.205 42.247 42.059 -0.028 0.000 1.225 14 L HN 0.355 nan 8.230 nan 0.000 0.507 15 G N -0.826 107.951 108.800 -0.039 0.000 2.557 15 G HA2 0.392 4.398 3.960 0.077 0.000 0.292 15 G HA3 0.392 4.398 3.960 0.077 0.000 0.292 15 G C 0.983 175.895 174.900 0.020 0.000 1.237 15 G CA 0.166 45.272 45.100 0.011 0.000 0.978 15 G HN 0.128 nan 8.290 nan 0.000 0.498 16 G N -0.272 108.554 108.800 0.044 0.000 2.586 16 G HA2 -0.272 3.734 3.960 0.077 0.000 0.218 16 G HA3 -0.272 3.734 3.960 0.077 0.000 0.218 16 G C 1.668 176.607 174.900 0.066 0.000 1.216 16 G CA 1.214 46.344 45.100 0.050 0.000 0.786 16 G HN 0.489 nan 8.290 nan 0.000 0.583 17 I N 1.277 121.912 120.570 0.108 0.000 2.315 17 I HA -0.043 4.173 4.170 0.077 0.000 0.248 17 I C 3.090 179.298 176.117 0.151 0.000 1.117 17 I CA 0.841 62.238 61.300 0.161 0.000 1.404 17 I CB -0.456 37.683 38.000 0.231 0.000 1.071 17 I HN 0.285 nan 8.210 nan 0.000 0.419 18 G N 1.098 109.964 108.800 0.110 0.000 2.491 18 G HA2 -0.297 3.709 3.960 0.077 0.000 0.218 18 G HA3 -0.297 3.709 3.960 0.077 0.000 0.218 18 G C 1.621 176.439 174.900 -0.137 0.000 1.180 18 G CA 0.861 45.928 45.100 -0.054 0.000 0.774 18 G HN 0.256 nan 8.290 nan 0.000 0.562 19 L N 0.510 121.689 121.223 -0.074 0.000 2.056 19 L HA 0.047 4.433 4.340 0.077 0.000 0.207 19 L C 2.186 179.036 176.870 -0.033 0.000 1.078 19 L CA 1.991 56.794 54.840 -0.062 0.000 0.749 19 L CB -0.471 41.568 42.059 -0.035 0.000 0.901 19 L HN 0.122 nan 8.230 nan 0.000 0.433 20 D N -1.350 119.047 120.400 -0.005 0.000 2.178 20 D HA -0.150 4.536 4.640 0.077 0.000 0.201 20 D C 1.830 178.126 176.300 -0.006 0.000 0.980 20 D CA 1.699 55.703 54.000 0.006 0.000 0.842 20 D CB 0.295 41.117 40.800 0.037 0.000 0.948 20 D HN 0.404 nan 8.370 nan 0.000 0.472 21 T N -0.171 114.373 114.554 -0.018 0.000 2.777 21 T HA -0.078 4.318 4.350 0.077 0.000 0.266 21 T C 2.177 176.828 174.700 -0.082 0.000 1.040 21 T CA 0.936 62.975 62.100 -0.102 0.000 1.141 21 T CB -0.105 68.550 68.868 -0.355 0.000 0.868 21 T HN 0.004 nan 8.240 nan 0.000 0.444 22 S N 1.194 116.869 115.700 -0.041 0.000 2.382 22 S HA -0.053 4.463 4.470 0.077 0.000 0.228 22 S C 2.177 176.685 174.600 -0.153 0.000 1.027 22 S CA 0.847 59.008 58.200 -0.065 0.000 0.991 22 S CB -0.182 63.062 63.200 0.074 0.000 0.823 22 S HN 0.451 nan 8.310 nan 0.000 0.469 23 R N 1.066 121.517 120.500 -0.082 0.000 2.091 23 R HA -0.052 4.334 4.340 0.077 0.000 0.238 23 R C 2.246 178.488 176.300 -0.097 0.000 1.136 23 R CA 1.172 57.227 56.100 -0.075 0.000 0.959 23 R CB -0.195 30.080 30.300 -0.041 0.000 0.856 23 R HN 0.346 nan 8.270 nan 0.000 0.437 24 E N 0.693 120.838 120.200 -0.092 0.000 2.072 24 E HA -0.100 4.296 4.350 0.077 0.000 0.190 24 E C 2.165 178.688 176.600 -0.128 0.000 0.982 24 E CA 0.801 57.149 56.400 -0.086 0.000 0.803 24 E CB -0.053 29.615 29.700 -0.053 0.000 0.755 24 E HN 0.327 nan 8.360 nan 0.000 0.453 25 L N 0.908 122.013 121.223 -0.196 0.000 2.046 25 L HA -0.167 4.219 4.340 0.077 0.000 0.208 25 L C 2.675 179.355 176.870 -0.315 0.000 1.077 25 L CA 1.243 55.920 54.840 -0.271 0.000 0.747 25 L CB -0.699 41.112 42.059 -0.414 0.000 0.896 25 L HN 0.073 nan 8.230 nan 0.000 0.432 26 V N -2.956 116.740 119.914 -0.364 0.000 2.626 26 V HA -0.210 3.956 4.120 0.077 0.000 0.252 26 V C 2.188 178.200 176.094 -0.137 0.000 1.067 26 V CA 1.359 63.502 62.300 -0.262 0.000 1.081 26 V CB -0.809 30.892 31.823 -0.203 0.000 0.686 26 V HN 0.399 nan 8.190 nan 0.000 0.468 27 K N 0.197 120.529 120.400 -0.113 0.000 2.281 27 K HA -0.102 4.264 4.320 0.077 0.000 0.203 27 K C 2.063 178.624 176.600 -0.064 0.000 1.046 27 K CA 1.266 57.510 56.287 -0.073 0.000 0.938 27 K CB -0.232 32.233 32.500 -0.060 0.000 0.737 27 K HN 0.311 nan 8.250 nan 0.000 0.458 28 R N 1.009 121.462 120.500 -0.079 0.000 2.313 28 R HA 0.065 4.451 4.340 0.077 0.000 0.199 28 R C -0.241 176.031 176.300 -0.046 0.000 0.958 28 R CA 0.134 56.198 56.100 -0.059 0.000 1.047 28 R CB -0.493 29.769 30.300 -0.064 0.000 0.955 28 R HN 0.204 nan 8.270 nan 0.000 0.481 29 N N 0.110 118.782 118.700 -0.047 0.000 2.783 29 N HA -0.188 4.599 4.740 0.077 0.000 0.247 29 N C -0.956 174.544 175.510 -0.017 0.000 1.089 29 N CA 0.520 53.554 53.050 -0.026 0.000 0.690 29 N CB -1.592 36.884 38.487 -0.018 0.000 0.991 29 N HN 0.236 nan 8.380 nan 0.000 0.552 30 L N 0.494 121.702 121.223 -0.024 0.000 2.514 30 L HA -0.024 4.363 4.340 0.077 0.000 0.280 30 L C 2.007 178.891 176.870 0.024 0.000 1.223 30 L CA 0.508 55.351 54.840 0.005 0.000 0.864 30 L CB 0.452 42.516 42.059 0.009 0.000 1.118 30 L HN 0.189 nan 8.230 nan 0.000 0.494 31 K N 2.146 122.564 120.400 0.031 0.000 1.969 31 K HA -0.073 4.293 4.320 0.077 0.000 0.216 31 K C 0.299 176.931 176.600 0.053 0.000 1.048 31 K CA 1.284 57.591 56.287 0.033 0.000 0.948 31 K CB 0.157 32.672 32.500 0.025 0.000 0.726 31 K HN 0.621 nan 8.250 nan 0.000 0.442 32 N N -0.190 118.552 118.700 0.070 0.000 2.354 32 N HA 0.135 4.921 4.740 0.077 0.000 0.287 32 N C -1.711 173.908 175.510 0.183 0.000 1.016 32 N CA -0.388 52.716 53.050 0.091 0.000 0.871 32 N CB 1.549 40.058 38.487 0.036 0.000 1.299 32 N HN 0.002 nan 8.380 nan 0.000 0.482 33 F N 2.997 122.954 119.950 0.013 0.000 2.430 33 F HA 0.365 4.937 4.527 0.074 0.000 0.362 33 F C -0.915 174.905 175.800 0.033 0.000 1.103 33 F CA -0.876 57.144 58.000 0.033 0.000 1.045 33 F CB 0.720 39.743 39.000 0.038 0.000 1.276 33 F HN 0.068 nan 8.300 nan 0.000 0.444 34 V N 7.722 127.501 119.914 -0.226 0.000 2.350 34 V HA 0.347 4.513 4.120 0.077 0.000 0.276 34 V C 0.294 176.146 176.094 -0.403 0.000 1.028 34 V CA -0.597 61.557 62.300 -0.242 0.000 0.860 34 V CB 1.089 32.846 31.823 -0.110 0.000 0.990 34 V HN 0.528 nan 8.190 nan 0.000 0.453 35 I N 6.271 126.602 120.570 -0.399 0.000 2.304 35 I HA 0.374 4.590 4.170 0.077 0.000 0.291 35 I C -0.382 175.540 176.117 -0.326 0.000 1.018 35 I CA -0.224 60.870 61.300 -0.343 0.000 1.260 35 I CB 1.064 38.955 38.000 -0.182 0.000 1.390 35 I HN 0.368 nan 8.210 nan 0.000 0.475 36 L N 6.231 127.319 121.223 -0.224 0.000 2.280 36 L HA 0.579 4.965 4.340 0.077 0.000 0.287 36 L C -0.724 176.115 176.870 -0.052 0.000 1.023 36 L CA -0.314 54.394 54.840 -0.221 0.000 0.819 36 L CB 1.166 43.123 42.059 -0.171 0.000 1.212 36 L HN 0.550 nan 8.230 nan 0.000 0.420 37 D N 1.072 121.404 120.400 -0.113 0.000 2.583 37 D HA 0.324 5.010 4.640 0.077 0.000 0.248 37 D C 0.577 176.969 176.300 0.153 0.000 1.209 37 D CA -0.612 53.461 54.000 0.121 0.000 0.848 37 D CB 2.231 43.178 40.800 0.245 0.000 1.431 37 D HN 0.367 nan 8.370 nan 0.000 0.436 38 R N -0.081 120.497 120.500 0.130 0.000 2.075 38 R HA 0.096 4.482 4.340 0.077 0.000 0.232 38 R C 0.556 176.959 176.300 0.172 0.000 1.126 38 R CA 0.642 56.800 56.100 0.097 0.000 0.963 38 R CB -0.023 30.304 30.300 0.046 0.000 0.858 38 R HN 0.064 nan 8.270 nan 0.000 0.435 39 V N 1.705 121.735 119.914 0.193 0.000 2.540 39 V HA 0.134 4.300 4.120 0.077 0.000 0.302 39 V C -0.247 175.927 176.094 0.134 0.000 1.035 39 V CA -0.945 61.446 62.300 0.152 0.000 0.873 39 V CB 1.976 33.838 31.823 0.065 0.000 0.992 39 V HN 0.144 nan 8.190 nan 0.000 0.428 40 E N 3.321 123.508 120.200 -0.021 0.000 2.529 40 E HA -0.042 4.354 4.350 0.077 0.000 0.259 40 E C -0.096 176.341 176.600 -0.271 0.000 0.966 40 E CA 0.276 56.416 56.400 -0.433 0.000 0.937 40 E CB 0.291 29.783 29.700 -0.347 0.000 0.923 40 E HN 0.534 nan 8.360 nan 0.000 0.468 41 N N 5.531 124.034 118.700 -0.327 0.000 2.696 41 N HA 0.150 4.937 4.740 0.077 0.000 0.246 41 N C -2.124 173.259 175.510 -0.211 0.000 1.057 41 N CA -2.103 50.831 53.050 -0.193 0.000 0.867 41 N CB 1.090 39.507 38.487 -0.118 0.000 1.141 41 N HN 0.228 nan 8.380 nan 0.000 0.517 42 P HA -0.111 nan 4.420 nan 0.000 0.215 42 P C 1.168 178.404 177.300 -0.106 0.000 1.153 42 P CA 1.264 64.269 63.100 -0.158 0.000 0.853 42 P CB 0.341 31.966 31.700 -0.124 0.000 0.788 43 T N 0.745 115.248 114.554 -0.085 0.000 2.580 43 T HA -0.178 4.218 4.350 0.077 0.000 0.265 43 T C 2.094 176.760 174.700 -0.056 0.000 1.063 43 T CA 2.264 64.327 62.100 -0.060 0.000 1.170 43 T CB -1.134 67.704 68.868 -0.050 0.000 0.863 43 T HN 0.109 nan 8.240 nan 0.000 0.418 44 A N 1.002 123.786 122.820 -0.061 0.000 1.892 44 A HA -0.113 4.253 4.320 0.077 0.000 0.218 44 A C 2.285 179.842 177.584 -0.044 0.000 1.188 44 A CA 1.670 53.678 52.037 -0.049 0.000 0.631 44 A CB -0.996 17.973 19.000 -0.053 0.000 0.822 44 A HN 0.390 nan 8.150 nan 0.000 0.447 45 L N -0.523 120.655 121.223 -0.075 0.000 2.046 45 L HA -0.102 4.285 4.340 0.077 0.000 0.208 45 L C 2.836 179.686 176.870 -0.034 0.000 1.077 45 L CA 2.126 56.930 54.840 -0.059 0.000 0.747 45 L CB -0.760 41.225 42.059 -0.124 0.000 0.896 45 L HN 0.386 nan 8.230 nan 0.000 0.432 46 A N -1.079 121.713 122.820 -0.045 0.000 1.877 46 A HA -0.279 4.087 4.320 0.077 0.000 0.216 46 A C 2.287 179.860 177.584 -0.019 0.000 1.186 46 A CA 1.814 53.832 52.037 -0.032 0.000 0.620 46 A CB -0.758 18.220 19.000 -0.037 0.000 0.822 46 A HN 0.565 nan 8.150 nan 0.000 0.443 47 E N -0.112 120.075 120.200 -0.021 0.000 2.048 47 E HA -0.232 4.164 4.350 0.077 0.000 0.202 47 E C 1.984 178.581 176.600 -0.006 0.000 1.021 47 E CA 1.639 58.030 56.400 -0.015 0.000 0.825 47 E CB -0.285 29.405 29.700 -0.017 0.000 0.756 47 E HN 0.617 nan 8.360 nan 0.000 0.454 48 L N 0.202 121.429 121.223 0.006 0.000 2.042 48 L HA -0.226 4.160 4.340 0.077 0.000 0.210 48 L C 2.691 179.576 176.870 0.025 0.000 1.076 48 L CA 1.497 56.352 54.840 0.025 0.000 0.749 48 L CB -0.375 41.732 42.059 0.080 0.000 0.893 48 L HN 0.090 nan 8.230 nan 0.000 0.432 49 K N 0.022 120.436 120.400 0.024 0.000 2.063 49 K HA -0.161 4.206 4.320 0.077 0.000 0.208 49 K C 2.220 178.823 176.600 0.005 0.000 1.048 49 K CA 1.471 57.769 56.287 0.019 0.000 0.928 49 K CB -0.337 32.169 32.500 0.010 0.000 0.713 49 K HN 0.305 nan 8.250 nan 0.000 0.442 50 A N 1.128 123.947 122.820 -0.002 0.000 1.883 50 A HA -0.187 4.179 4.320 0.077 0.000 0.217 50 A C 2.126 179.705 177.584 -0.008 0.000 1.186 50 A CA 1.569 53.602 52.037 -0.007 0.000 0.624 50 A CB -0.742 18.252 19.000 -0.010 0.000 0.822 50 A HN 0.235 nan 8.150 nan 0.000 0.444 51 I N -0.924 119.639 120.570 -0.011 0.000 2.194 51 I HA -0.189 4.027 4.170 0.077 0.000 0.246 51 I C 0.726 176.831 176.117 -0.019 0.000 1.093 51 I CA 1.383 62.672 61.300 -0.018 0.000 1.355 51 I CB -0.242 37.743 38.000 -0.026 0.000 1.046 51 I HN 0.400 nan 8.210 nan 0.000 0.413 52 N N -0.337 118.354 118.700 -0.016 0.000 2.664 52 N HA 0.181 4.967 4.740 0.077 0.000 0.268 52 N C -2.359 173.149 175.510 -0.004 0.000 1.222 52 N CA -1.393 51.648 53.050 -0.016 0.000 0.805 52 N CB 1.297 39.767 38.487 -0.028 0.000 1.399 52 N HN -0.247 nan 8.380 nan 0.000 0.547 53 P HA 0.013 nan 4.420 nan 0.000 0.236 53 P C 1.219 178.523 177.300 0.006 0.000 1.177 53 P CA 0.380 63.483 63.100 0.004 0.000 0.773 53 P CB 0.481 32.182 31.700 0.001 0.000 0.878 54 K N 0.597 120.998 120.400 0.003 0.000 2.152 54 K HA -0.049 4.317 4.320 0.077 0.000 0.206 54 K C 0.216 176.823 176.600 0.011 0.000 1.048 54 K CA 0.846 57.135 56.287 0.004 0.000 0.933 54 K CB -0.394 32.105 32.500 -0.001 0.000 0.721 54 K HN 0.003 nan 8.250 nan 0.000 0.447 55 V N 2.855 122.777 119.914 0.014 0.000 2.555 55 V HA -0.032 4.134 4.120 0.077 0.000 0.286 55 V C 0.155 176.279 176.094 0.050 0.000 1.044 55 V CA -0.469 61.851 62.300 0.033 0.000 1.026 55 V CB 0.902 32.743 31.823 0.031 0.000 0.981 55 V HN 0.251 nan 8.190 nan 0.000 0.480 56 N N 5.059 123.793 118.700 0.058 0.000 2.415 56 N HA 0.276 5.062 4.740 0.077 0.000 0.246 56 N C -0.638 174.923 175.510 0.085 0.000 1.078 56 N CA -0.077 53.006 53.050 0.054 0.000 0.942 56 N CB 0.198 38.706 38.487 0.036 0.000 1.140 56 N HN 0.602 nan 8.380 nan 0.000 0.501 57 I N 2.610 123.231 120.570 0.085 0.000 2.315 57 I HA 0.198 4.414 4.170 0.077 0.000 0.291 57 I C 0.170 176.302 176.117 0.025 0.000 1.006 57 I CA -0.316 61.046 61.300 0.103 0.000 1.265 57 I CB 1.231 39.317 38.000 0.143 0.000 1.387 57 I HN 0.312 nan 8.210 nan 0.000 0.475 58 T N 6.352 120.890 114.554 -0.026 0.000 2.863 58 T HA 0.461 4.857 4.350 0.077 0.000 0.285 58 T C -0.954 173.675 174.700 -0.118 0.000 1.009 58 T CA -0.411 61.633 62.100 -0.094 0.000 0.989 58 T CB 1.548 70.341 68.868 -0.125 0.000 1.004 58 T HN 0.272 nan 8.240 nan 0.000 0.455 59 F N 3.874 123.639 119.950 -0.307 0.000 2.477 59 F HA 0.486 5.058 4.527 0.075 0.000 0.335 59 F C -0.399 175.155 175.800 -0.409 0.000 1.130 59 F CA -0.633 57.208 58.000 -0.266 0.000 0.948 59 F CB 0.915 39.816 39.000 -0.166 0.000 1.154 59 F HN 0.548 nan 8.300 nan 0.000 0.439 60 H N 3.468 122.072 119.070 -0.777 0.000 2.538 60 H HA 0.257 4.859 4.556 0.076 0.000 0.353 60 H C -0.384 174.420 175.328 -0.874 0.000 1.109 60 H CA -0.777 54.921 56.048 -0.583 0.000 1.192 60 H CB 2.041 31.599 29.762 -0.341 0.000 1.555 60 H HN 0.461 nan 8.280 nan 0.000 0.518 61 T N 2.992 117.386 114.554 -0.266 0.000 2.870 61 T HA 0.100 4.496 4.350 0.077 0.000 0.300 61 T C -0.688 174.044 174.700 0.054 0.000 0.989 61 T CA 0.460 62.519 62.100 -0.069 0.000 1.139 61 T CB -0.287 68.654 68.868 0.122 0.000 0.920 61 T HN 0.370 nan 8.240 nan 0.000 0.537 62 Y N 2.878 123.112 120.300 -0.110 0.000 2.358 62 Y HA 0.301 4.896 4.550 0.076 0.000 0.324 62 Y C -1.343 174.540 175.900 -0.028 0.000 1.123 62 Y CA -1.563 56.492 58.100 -0.076 0.000 1.067 62 Y CB 1.360 39.756 38.460 -0.108 0.000 1.230 62 Y HN 0.531 nan 8.280 nan 0.000 0.429 63 D N 4.723 124.888 120.400 -0.393 0.000 2.233 63 D HA 0.256 4.942 4.640 0.077 0.000 0.240 63 D C 0.963 176.820 176.300 -0.738 0.000 1.074 63 D CA -0.109 53.650 54.000 -0.401 0.000 0.838 63 D CB 2.065 42.746 40.800 -0.199 0.000 1.124 63 D HN 0.523 nan 8.370 nan 0.000 0.475 64 V N 1.834 121.403 119.914 -0.575 0.000 3.305 64 V HA -0.081 4.086 4.120 0.077 0.000 0.269 64 V C 1.847 177.779 176.094 -0.270 0.000 1.157 64 V CA 1.634 63.639 62.300 -0.492 0.000 1.157 64 V CB -1.316 30.392 31.823 -0.192 0.000 0.772 64 V HN 0.670 nan 8.190 nan 0.000 0.498 65 T N -0.488 113.938 114.554 -0.213 0.000 3.113 65 T HA 0.123 4.520 4.350 0.077 0.000 0.256 65 T C 0.816 175.443 174.700 -0.122 0.000 1.131 65 T CA 0.537 62.557 62.100 -0.134 0.000 1.074 65 T CB -0.743 68.070 68.868 -0.092 0.000 0.944 65 T HN 0.845 nan 8.240 nan 0.000 0.516 66 V N 0.061 119.886 119.914 -0.149 0.000 3.139 66 V HA 0.384 4.550 4.120 0.077 0.000 0.307 66 V C -2.465 173.593 176.094 -0.061 0.000 1.095 66 V CA -2.067 60.179 62.300 -0.091 0.000 1.160 66 V CB -0.423 31.357 31.823 -0.072 0.000 1.003 66 V HN 0.087 nan 8.190 nan 0.000 0.489 67 P HA 0.264 nan 4.420 nan 0.000 0.272 67 P C 1.107 178.401 177.300 -0.009 0.000 1.223 67 P CA -0.202 62.879 63.100 -0.031 0.000 0.784 67 P CB 0.661 32.345 31.700 -0.027 0.000 0.923 68 V N 1.328 121.233 119.914 -0.016 0.000 2.278 68 V HA -0.349 3.818 4.120 0.077 0.000 0.251 68 V C 2.383 178.482 176.094 0.009 0.000 1.062 68 V CA 2.566 64.865 62.300 -0.002 0.000 1.038 68 V CB -2.314 29.495 31.823 -0.022 0.000 0.646 68 V HN 0.656 nan 8.190 nan 0.000 0.447 69 A N -0.064 122.754 122.820 -0.004 0.000 1.903 69 A HA -0.321 4.046 4.320 0.077 0.000 0.219 69 A C 2.155 179.750 177.584 0.018 0.000 1.191 69 A CA 2.416 54.452 52.037 -0.002 0.000 0.638 69 A CB -0.686 18.308 19.000 -0.009 0.000 0.823 69 A HN 0.556 nan 8.150 nan 0.000 0.451 70 E N 0.009 120.224 120.200 0.026 0.000 2.038 70 E HA -0.113 4.283 4.350 0.077 0.000 0.195 70 E C 2.441 179.092 176.600 0.085 0.000 1.000 70 E CA 1.546 57.974 56.400 0.046 0.000 0.803 70 E CB -0.388 29.338 29.700 0.042 0.000 0.750 70 E HN 0.559 nan 8.360 nan 0.000 0.448 71 S N 0.133 115.907 115.700 0.122 0.000 2.370 71 S HA -0.179 4.337 4.470 0.077 0.000 0.226 71 S C 1.779 176.417 174.600 0.062 0.000 1.033 71 S CA 1.292 59.580 58.200 0.147 0.000 1.011 71 S CB -0.181 63.129 63.200 0.184 0.000 0.852 71 S HN 0.195 nan 8.310 nan 0.000 0.457 72 K N 1.159 121.604 120.400 0.074 0.000 2.032 72 K HA -0.134 4.232 4.320 0.077 0.000 0.209 72 K C 2.322 179.000 176.600 0.130 0.000 1.048 72 K CA 1.192 57.553 56.287 0.125 0.000 0.927 72 K CB -0.179 32.343 32.500 0.036 0.000 0.712 72 K HN 0.170 nan 8.250 nan 0.000 0.441 73 K N 0.949 121.384 120.400 0.059 0.000 2.015 73 K HA -0.222 4.144 4.320 0.077 0.000 0.216 73 K C 2.201 178.788 176.600 -0.022 0.000 1.052 73 K CA 1.590 57.895 56.287 0.029 0.000 0.937 73 K CB -0.304 32.205 32.500 0.015 0.000 0.719 73 K HN 0.039 nan 8.250 nan 0.000 0.446 74 L N 1.645 122.832 121.223 -0.059 0.000 2.046 74 L HA -0.158 4.228 4.340 0.077 0.000 0.208 74 L C 2.134 178.856 176.870 -0.247 0.000 1.077 74 L CA 1.474 56.208 54.840 -0.176 0.000 0.747 74 L CB -0.403 41.528 42.059 -0.213 0.000 0.896 74 L HN 0.219 nan 8.230 nan 0.000 0.432 75 L N -0.766 120.339 121.223 -0.197 0.000 2.056 75 L HA -0.211 4.175 4.340 0.077 0.000 0.207 75 L C 2.578 179.173 176.870 -0.458 0.000 1.078 75 L CA 1.390 56.059 54.840 -0.286 0.000 0.749 75 L CB -0.610 41.317 42.059 -0.219 0.000 0.901 75 L HN 0.255 nan 8.230 nan 0.000 0.433 76 K N 0.969 121.152 120.400 -0.361 0.000 2.032 76 K HA -0.304 4.062 4.320 0.077 0.000 0.218 76 K C 2.216 178.738 176.600 -0.129 0.000 1.054 76 K CA 1.993 58.167 56.287 -0.188 0.000 0.941 76 K CB -0.254 32.311 32.500 0.108 0.000 0.720 76 K HN 0.043 nan 8.250 nan 0.000 0.449 77 K N 0.443 120.771 120.400 -0.119 0.000 2.063 77 K HA -0.183 4.183 4.320 0.077 0.000 0.208 77 K C 2.125 178.639 176.600 -0.144 0.000 1.048 77 K CA 2.067 58.286 56.287 -0.114 0.000 0.928 77 K CB -0.261 32.157 32.500 -0.135 0.000 0.713 77 K HN 0.296 nan 8.250 nan 0.000 0.442 78 I N 0.152 120.583 120.570 -0.230 0.000 2.202 78 I HA -0.237 3.979 4.170 0.077 0.000 0.242 78 I C 2.129 178.115 176.117 -0.218 0.000 1.091 78 I CA 1.124 62.279 61.300 -0.242 0.000 1.368 78 I CB -0.267 37.532 38.000 -0.334 0.000 1.058 78 I HN 0.038 nan 8.210 nan 0.000 0.410 79 F N 1.014 120.751 119.950 -0.356 0.000 2.234 79 F HA -0.226 4.347 4.527 0.076 0.000 0.299 79 F C 2.145 177.852 175.800 -0.155 0.000 1.087 79 F CA 1.659 59.482 58.000 -0.296 0.000 1.340 79 F CB -0.482 38.210 39.000 -0.515 0.000 1.031 79 F HN 0.094 nan 8.300 nan 0.000 0.500 80 D N -0.221 120.200 120.400 0.035 0.000 2.092 80 D HA -0.197 4.489 4.640 0.077 0.000 0.193 80 D C 2.177 178.482 176.300 0.008 0.000 0.994 80 D CA 1.597 55.614 54.000 0.027 0.000 0.828 80 D CB -0.090 40.715 40.800 0.009 0.000 0.963 80 D HN 0.289 nan 8.370 nan 0.000 0.450 81 Q N -0.571 119.217 119.800 -0.018 0.000 1.993 81 Q HA -0.093 4.293 4.340 0.077 0.000 0.202 81 Q C 2.390 178.376 176.000 -0.025 0.000 0.984 81 Q CA 1.012 56.806 55.803 -0.016 0.000 0.837 81 Q CB -0.095 28.635 28.738 -0.013 0.000 0.902 81 Q HN 0.366 nan 8.270 nan 0.000 0.423 82 L N -0.521 120.663 121.223 -0.065 0.000 2.341 82 L HA -0.035 4.351 4.340 0.077 0.000 0.214 82 L C 0.781 177.623 176.870 -0.047 0.000 1.115 82 L CA 0.267 55.061 54.840 -0.076 0.000 0.820 82 L CB 0.051 42.020 42.059 -0.150 0.000 0.944 82 L HN 0.169 nan 8.230 nan 0.000 0.452 83 K N -1.096 119.293 120.400 -0.018 0.000 6.796 83 K HA -0.195 4.171 4.320 0.077 0.000 0.469 83 K C 0.661 177.317 176.600 0.094 0.000 0.368 83 K CA 2.187 58.507 56.287 0.055 0.000 1.945 83 K CB -1.958 30.574 32.500 0.054 0.000 0.693 83 K HN 0.540 nan 8.250 nan 0.000 0.773 84 T N -1.137 113.423 114.554 0.010 0.000 2.876 84 T HA 0.746 5.142 4.350 0.077 0.000 0.289 84 T C -0.185 174.452 174.700 -0.105 0.000 1.014 84 T CA -0.727 61.408 62.100 0.059 0.000 0.986 84 T CB 2.630 71.551 68.868 0.088 0.000 1.021 84 T HN -0.014 nan 8.240 nan 0.000 0.458 85 V N 2.709 122.590 119.914 -0.055 0.000 2.540 85 V HA 0.365 4.531 4.120 0.077 0.000 0.302 85 V C 0.141 176.422 176.094 0.313 0.000 1.035 85 V CA -0.649 61.636 62.300 -0.023 0.000 0.873 85 V CB 1.882 33.475 31.823 -0.383 0.000 0.992 85 V HN 1.020 nan 8.190 nan 0.000 0.428 86 D N 2.998 123.508 120.400 0.183 0.000 2.259 86 D HA 0.229 4.915 4.640 0.077 0.000 0.216 86 D C 0.190 176.561 176.300 0.118 0.000 0.961 86 D CA 1.334 55.390 54.000 0.093 0.000 0.878 86 D CB 0.967 41.798 40.800 0.051 0.000 1.009 86 D HN 0.390 nan 8.370 nan 0.000 0.490 87 I N 1.024 121.745 120.570 0.253 0.000 2.569 87 I HA 0.212 4.428 4.170 0.077 0.000 0.290 87 I C -1.231 175.083 176.117 0.329 0.000 1.088 87 I CA -0.906 60.554 61.300 0.267 0.000 1.047 87 I CB 3.015 41.115 38.000 0.167 0.000 1.237 87 I HN -0.208 nan 8.210 nan 0.000 0.421 88 L N 7.692 129.143 121.223 0.381 0.000 2.313 88 L HA 0.661 5.047 4.340 0.077 0.000 0.283 88 L C -1.149 175.771 176.870 0.084 0.000 1.013 88 L CA -0.036 54.919 54.840 0.191 0.000 0.816 88 L CB 1.165 43.310 42.059 0.144 0.000 1.236 88 L HN 0.433 nan 8.230 nan 0.000 0.419 89 I N 5.218 125.784 120.570 -0.008 0.000 2.355 89 I HA 0.375 4.591 4.170 0.077 0.000 0.288 89 I C -0.493 175.605 176.117 -0.032 0.000 0.999 89 I CA -0.468 60.749 61.300 -0.139 0.000 1.163 89 I CB 1.211 38.850 38.000 -0.603 0.000 1.316 89 I HN 0.546 nan 8.210 nan 0.000 0.454 90 N N 5.391 124.119 118.700 0.047 0.000 2.462 90 N HA 0.301 5.088 4.740 0.077 0.000 0.242 90 N C 0.594 176.214 175.510 0.184 0.000 1.010 90 N CA -0.025 53.106 53.050 0.136 0.000 0.939 90 N CB 1.972 40.535 38.487 0.127 0.000 1.127 90 N HN 0.880 nan 8.380 nan 0.000 0.509 91 G N -0.001 108.976 108.800 0.296 0.000 3.274 91 G HA2 0.235 4.241 3.960 0.077 0.000 0.250 91 G HA3 0.235 4.241 3.960 0.077 0.000 0.250 91 G C 0.431 175.498 174.900 0.278 0.000 1.024 91 G CA -0.115 45.208 45.100 0.371 0.000 0.840 91 G HN 0.603 nan 8.290 nan 0.000 0.522 92 A N 0.241 123.190 122.820 0.214 0.000 2.477 92 A HA 0.663 5.029 4.320 0.077 0.000 0.246 92 A C 0.610 178.276 177.584 0.137 0.000 1.078 92 A CA 0.632 52.763 52.037 0.155 0.000 0.770 92 A CB 0.387 19.452 19.000 0.110 0.000 1.011 92 A HN 1.084 nan 8.150 nan 0.000 0.494 93 G N 0.382 109.260 108.800 0.130 0.000 2.755 93 G HA2 0.516 4.522 3.960 0.077 0.000 0.297 93 G HA3 0.516 4.522 3.960 0.077 0.000 0.297 93 G C -1.365 173.614 174.900 0.132 0.000 1.441 93 G CA -0.420 44.768 45.100 0.146 0.000 0.964 93 G HN 0.880 nan 8.290 nan 0.000 0.540 94 I N 1.813 122.474 120.570 0.151 0.000 2.545 94 I HA 0.606 4.822 4.170 0.077 0.000 0.292 94 I C -1.172 175.001 176.117 0.093 0.000 1.040 94 I CA -1.276 60.083 61.300 0.099 0.000 1.068 94 I CB 2.037 40.085 38.000 0.080 0.000 1.251 94 I HN 0.412 nan 8.210 nan 0.000 0.424 95 L N 7.135 128.300 121.223 -0.095 0.000 2.295 95 L HA 0.511 4.897 4.340 0.077 0.000 0.281 95 L C -1.706 175.070 176.870 -0.157 0.000 1.018 95 L CA -0.050 54.573 54.840 -0.362 0.000 0.841 95 L CB 0.683 42.271 42.059 -0.785 0.000 1.218 95 L HN 0.593 nan 8.230 nan 0.000 0.424 96 D N 2.597 122.969 120.400 -0.048 0.000 2.329 96 D HA 0.052 4.738 4.640 0.077 0.000 0.217 96 D C -0.334 176.032 176.300 0.111 0.000 1.317 96 D CA -0.307 53.711 54.000 0.029 0.000 0.928 96 D CB 0.893 41.716 40.800 0.039 0.000 1.544 96 D HN 0.407 nan 8.370 nan 0.000 0.499 97 D N 0.148 120.640 120.400 0.154 0.000 2.349 97 D HA 0.051 4.738 4.640 0.077 0.000 0.224 97 D C 1.392 177.937 176.300 0.408 0.000 1.029 97 D CA 0.487 54.656 54.000 0.281 0.000 0.879 97 D CB 0.102 41.100 40.800 0.331 0.000 0.906 97 D HN 0.586 nan 8.370 nan 0.000 0.528 98 H N -0.473 118.688 119.070 0.152 0.000 2.529 98 H HA 0.109 4.714 4.556 0.081 0.000 0.277 98 H C 0.313 175.703 175.328 0.104 0.000 0.999 98 H CA 0.358 56.472 56.048 0.110 0.000 1.256 98 H CB 0.455 30.257 29.762 0.066 0.000 1.402 98 H HN 0.123 nan 8.280 nan 0.000 0.566 99 Q N 1.142 121.077 119.800 0.225 0.000 2.706 99 Q HA 0.167 4.553 4.340 0.077 0.000 0.250 99 Q C 0.612 176.701 176.000 0.147 0.000 1.120 99 Q CA -0.279 55.616 55.803 0.153 0.000 0.972 99 Q CB 1.168 29.975 28.738 0.115 0.000 1.173 99 Q HN 0.450 nan 8.270 nan 0.000 0.522 100 I N 0.300 120.966 120.570 0.160 0.000 2.113 100 I HA -0.320 3.896 4.170 0.077 0.000 0.238 100 I C 1.676 177.853 176.117 0.100 0.000 1.070 100 I CA 1.397 62.785 61.300 0.147 0.000 1.332 100 I CB 0.150 38.253 38.000 0.172 0.000 1.044 100 I HN 0.464 nan 8.210 nan 0.000 0.402 101 E N 0.391 120.639 120.200 0.080 0.000 2.077 101 E HA -0.238 4.158 4.350 0.077 0.000 0.193 101 E C 2.231 178.858 176.600 0.046 0.000 0.989 101 E CA 1.171 57.602 56.400 0.053 0.000 0.800 101 E CB -0.184 29.539 29.700 0.039 0.000 0.746 101 E HN 0.235 nan 8.360 nan 0.000 0.452 102 R N -0.207 120.325 120.500 0.054 0.000 2.092 102 R HA -0.094 4.292 4.340 0.077 0.000 0.231 102 R C 2.085 178.419 176.300 0.057 0.000 1.119 102 R CA 1.722 57.849 56.100 0.045 0.000 0.970 102 R CB -0.294 30.035 30.300 0.049 0.000 0.864 102 R HN 0.130 nan 8.270 nan 0.000 0.440 103 T N 0.961 115.565 114.554 0.083 0.000 2.684 103 T HA -0.154 4.242 4.350 0.077 0.000 0.267 103 T C 1.737 176.487 174.700 0.084 0.000 1.036 103 T CA 1.769 63.931 62.100 0.104 0.000 1.148 103 T CB -0.131 68.816 68.868 0.132 0.000 0.863 103 T HN 0.201 nan 8.240 nan 0.000 0.436 104 I N 1.005 121.620 120.570 0.075 0.000 2.286 104 I HA -0.097 4.119 4.170 0.077 0.000 0.245 104 I C 2.909 179.056 176.117 0.050 0.000 1.104 104 I CA 0.917 62.270 61.300 0.087 0.000 1.397 104 I CB -0.488 37.564 38.000 0.086 0.000 1.072 104 I HN 0.177 nan 8.210 nan 0.000 0.417 105 A N 1.137 123.962 122.820 0.008 0.000 1.908 105 A HA -0.181 4.185 4.320 0.077 0.000 0.218 105 A C 2.307 179.872 177.584 -0.031 0.000 1.181 105 A CA 1.651 53.666 52.037 -0.038 0.000 0.627 105 A CB -0.744 18.235 19.000 -0.035 0.000 0.818 105 A HN 0.377 nan 8.150 nan 0.000 0.445 106 I N -0.566 120.007 120.570 0.005 0.000 2.235 106 I HA -0.164 4.052 4.170 0.077 0.000 0.241 106 I C 1.930 178.070 176.117 0.039 0.000 1.085 106 I CA 1.108 62.415 61.300 0.012 0.000 1.378 106 I CB -0.372 37.646 38.000 0.031 0.000 1.076 106 I HN 0.259 nan 8.210 nan 0.000 0.415 107 N N 0.083 118.821 118.700 0.063 0.000 2.300 107 N HA -0.114 4.672 4.740 0.077 0.000 0.179 107 N C 1.339 176.919 175.510 0.116 0.000 1.016 107 N CA 1.188 54.276 53.050 0.064 0.000 0.876 107 N CB -0.011 38.484 38.487 0.014 0.000 0.979 107 N HN 0.271 nan 8.380 nan 0.000 0.432 108 F N 0.655 120.557 119.950 -0.080 0.000 2.495 108 F HA 0.210 4.785 4.527 0.079 0.000 0.271 108 F C 1.960 177.670 175.800 -0.150 0.000 0.889 108 F CA 0.693 58.623 58.000 -0.116 0.000 1.129 108 F CB -0.677 38.256 39.000 -0.111 0.000 1.169 108 F HN -0.188 nan 8.300 nan 0.000 0.781 109 T N 0.745 115.092 114.554 -0.345 0.000 2.684 109 T HA -0.102 4.294 4.350 0.077 0.000 0.267 109 T C 2.119 176.663 174.700 -0.261 0.000 1.036 109 T CA 1.813 63.631 62.100 -0.470 0.000 1.148 109 T CB -1.287 67.383 68.868 -0.330 0.000 0.863 109 T HN 0.430 nan 8.240 nan 0.000 0.436 110 G N 1.244 109.961 108.800 -0.138 0.000 2.440 110 G HA2 -0.186 3.820 3.960 0.077 0.000 0.218 110 G HA3 -0.186 3.820 3.960 0.077 0.000 0.218 110 G C 1.543 176.421 174.900 -0.037 0.000 1.154 110 G CA 0.864 45.914 45.100 -0.084 0.000 0.767 110 G HN 0.474 nan 8.290 nan 0.000 0.552 111 L N 0.437 121.653 121.223 -0.012 0.000 2.012 111 L HA -0.106 4.281 4.340 0.077 0.000 0.210 111 L C 2.952 179.807 176.870 -0.024 0.000 1.073 111 L CA 1.312 56.174 54.840 0.037 0.000 0.748 111 L CB -0.251 41.860 42.059 0.087 0.000 0.891 111 L HN 0.117 nan 8.230 nan 0.000 0.431 112 V N 0.327 120.101 119.914 -0.234 0.000 2.343 112 V HA -0.289 3.877 4.120 0.077 0.000 0.247 112 V C 2.256 178.243 176.094 -0.177 0.000 1.051 112 V CA 2.026 64.049 62.300 -0.461 0.000 1.036 112 V CB -0.894 30.452 31.823 -0.795 0.000 0.654 112 V HN 0.525 nan 8.190 nan 0.000 0.451 113 N N -0.121 118.498 118.700 -0.135 0.000 2.216 113 N HA -0.102 4.685 4.740 0.077 0.000 0.183 113 N C 1.933 177.457 175.510 0.022 0.000 1.017 113 N CA 1.717 54.731 53.050 -0.059 0.000 0.861 113 N CB -0.513 37.931 38.487 -0.071 0.000 0.986 113 N HN 0.462 nan 8.380 nan 0.000 0.428 114 T N 0.269 114.864 114.554 0.068 0.000 2.708 114 T HA -0.096 4.300 4.350 0.077 0.000 0.266 114 T C 1.872 176.615 174.700 0.072 0.000 1.037 114 T CA 1.695 63.861 62.100 0.110 0.000 1.146 114 T CB -0.666 68.302 68.868 0.167 0.000 0.865 114 T HN 0.271 nan 8.240 nan 0.000 0.435 115 T N 2.077 116.696 114.554 0.110 0.000 2.635 115 T HA -0.167 4.229 4.350 0.077 0.000 0.267 115 T C 2.266 177.039 174.700 0.122 0.000 1.040 115 T CA 1.924 64.118 62.100 0.157 0.000 1.156 115 T CB -0.910 68.156 68.868 0.331 0.000 0.863 115 T HN 0.415 nan 8.240 nan 0.000 0.430 116 T N 1.838 116.455 114.554 0.106 0.000 2.746 116 T HA -0.022 4.374 4.350 0.077 0.000 0.267 116 T C 2.393 177.094 174.700 0.002 0.000 1.039 116 T CA 1.151 63.288 62.100 0.062 0.000 1.142 116 T CB -0.598 68.290 68.868 0.033 0.000 0.866 116 T HN 0.460 nan 8.240 nan 0.000 0.444 117 A N 1.131 123.952 122.820 0.003 0.000 1.865 117 A HA -0.025 4.341 4.320 0.077 0.000 0.217 117 A C 2.287 179.859 177.584 -0.020 0.000 1.191 117 A CA 1.356 53.387 52.037 -0.010 0.000 0.623 117 A CB -0.865 18.157 19.000 0.038 0.000 0.826 117 A HN 0.520 nan 8.150 nan 0.000 0.444 118 I N -0.486 120.068 120.570 -0.026 0.000 2.614 118 I HA -0.135 4.081 4.170 0.077 0.000 0.258 118 I C 1.766 177.800 176.117 -0.138 0.000 1.189 118 I CA 0.517 61.745 61.300 -0.121 0.000 1.462 118 I CB 0.049 37.817 38.000 -0.388 0.000 1.092 118 I HN 0.206 nan 8.210 nan 0.000 0.442 119 L N 0.187 121.388 121.223 -0.038 0.000 2.275 119 L HA -0.203 4.183 4.340 0.077 0.000 0.215 119 L C 1.859 178.674 176.870 -0.090 0.000 1.119 119 L CA 1.541 56.401 54.840 0.034 0.000 0.790 119 L CB -1.306 40.787 42.059 0.056 0.000 0.919 119 L HN 0.273 nan 8.230 nan 0.000 0.443 120 D N -0.245 119.977 120.400 -0.296 0.000 2.149 120 D HA -0.199 4.487 4.640 0.077 0.000 0.198 120 D C 1.934 177.839 176.300 -0.657 0.000 0.990 120 D CA 1.369 55.038 54.000 -0.551 0.000 0.839 120 D CB 0.051 40.323 40.800 -0.880 0.000 0.948 120 D HN 0.301 nan 8.370 nan 0.000 0.460 121 F N -2.094 117.647 119.950 -0.349 0.000 2.619 121 F HA 0.114 4.687 4.527 0.076 0.000 0.293 121 F C 1.704 177.459 175.800 -0.075 0.000 1.119 121 F CA -0.155 57.564 58.000 -0.468 0.000 1.445 121 F CB -0.107 38.070 39.000 -1.373 0.000 1.119 121 F HN 0.019 nan 8.300 nan 0.000 0.573 122 W N 0.123 121.421 121.300 -0.003 0.000 2.735 122 W HA 0.162 4.867 4.660 0.075 0.000 0.264 122 W C 0.560 177.090 176.519 0.020 0.000 1.233 122 W CA -0.077 57.304 57.345 0.060 0.000 1.408 122 W CB -0.618 28.907 29.460 0.109 0.000 1.038 122 W HN -0.282 nan 8.180 nan 0.000 0.603 123 D N 1.942 122.460 120.400 0.198 0.000 2.502 123 D HA -0.091 4.595 4.640 0.077 0.000 0.249 123 D C 1.500 177.843 176.300 0.071 0.000 1.188 123 D CA 0.618 54.680 54.000 0.104 0.000 0.890 123 D CB 1.046 41.868 40.800 0.037 0.000 1.140 123 D HN 0.253 nan 8.370 nan 0.000 0.505 124 K N 3.963 124.395 120.400 0.054 0.000 2.152 124 K HA -0.185 4.181 4.320 0.077 0.000 0.206 124 K C 1.663 178.275 176.600 0.021 0.000 1.048 124 K CA 0.990 57.296 56.287 0.033 0.000 0.933 124 K CB -0.000 32.510 32.500 0.017 0.000 0.721 124 K HN 0.267 nan 8.250 nan 0.000 0.447 125 R N 1.084 121.593 120.500 0.015 0.000 2.159 125 R HA -0.064 4.322 4.340 0.077 0.000 0.237 125 R C 1.196 177.496 176.300 -0.000 0.000 1.131 125 R CA 1.678 57.781 56.100 0.006 0.000 0.982 125 R CB -0.155 30.146 30.300 0.002 0.000 0.868 125 R HN 0.300 nan 8.270 nan 0.000 0.453 126 K N -0.461 119.938 120.400 -0.002 0.000 2.446 126 K HA 0.175 4.541 4.320 0.077 0.000 0.203 126 K C 0.665 177.267 176.600 0.003 0.000 1.027 126 K CA 0.422 56.702 56.287 -0.012 0.000 1.166 126 K CB 0.999 33.475 32.500 -0.040 0.000 0.869 126 K HN 0.294 nan 8.250 nan 0.000 0.504 127 G N 1.099 109.909 108.800 0.016 0.000 2.184 127 G HA2 -0.284 3.722 3.960 0.077 0.000 0.264 127 G HA3 -0.284 3.722 3.960 0.077 0.000 0.264 127 G C 0.518 175.448 174.900 0.050 0.000 0.975 127 G CA -0.086 45.031 45.100 0.027 0.000 0.642 127 G HN 0.537 nan 8.290 nan 0.000 0.536 128 G N 0.206 109.046 108.800 0.067 0.000 2.664 128 G HA2 0.489 4.495 3.960 0.077 0.000 0.242 128 G HA3 0.489 4.495 3.960 0.077 0.000 0.242 128 G C -0.345 174.617 174.900 0.103 0.000 1.225 128 G CA -0.027 45.146 45.100 0.122 0.000 0.849 128 G HN 0.200 nan 8.290 nan 0.000 0.581 129 P HA 0.145 nan 4.420 nan 0.000 0.241 129 P C 1.084 178.349 177.300 -0.058 0.000 1.191 129 P CA 1.002 64.126 63.100 0.040 0.000 0.771 129 P CB 0.058 31.795 31.700 0.062 0.000 0.929 130 G N -0.795 107.964 108.800 -0.068 0.000 2.782 130 G HA2 0.250 4.256 3.960 0.077 0.000 0.228 130 G HA3 0.250 4.256 3.960 0.077 0.000 0.228 130 G C -0.258 174.189 174.900 -0.755 0.000 1.372 130 G CA -0.594 44.373 45.100 -0.223 0.000 0.862 130 G HN 0.640 nan 8.290 nan 0.000 0.547 131 G N -1.827 106.450 108.800 -0.871 0.000 2.328 131 G HA2 0.628 4.634 3.960 0.077 0.000 0.295 131 G HA3 0.628 4.634 3.960 0.077 0.000 0.295 131 G C -1.422 172.982 174.900 -0.826 0.000 1.413 131 G CA -0.209 43.873 45.100 -1.697 0.000 0.817 131 G HN 1.298 nan 8.290 nan 0.000 0.546 132 I N 0.489 120.684 120.570 -0.625 0.000 2.498 132 I HA 0.515 4.731 4.170 0.077 0.000 0.290 132 I C -0.499 175.658 176.117 0.066 0.000 1.032 132 I CA -0.767 60.454 61.300 -0.133 0.000 1.073 132 I CB 2.155 40.154 38.000 -0.001 0.000 1.251 132 I HN 0.250 nan 8.210 nan 0.000 0.426 133 I N 5.185 125.758 120.570 0.005 0.000 2.436 133 I HA 0.552 4.769 4.170 0.077 0.000 0.289 133 I C -0.114 175.796 176.117 -0.344 0.000 1.010 133 I CA -0.599 60.703 61.300 0.005 0.000 1.098 133 I CB 1.999 40.062 38.000 0.106 0.000 1.266 133 I HN 0.603 nan 8.210 nan 0.000 0.434 134 A N 6.008 128.660 122.820 -0.281 0.000 2.267 134 A HA 0.567 4.933 4.320 0.077 0.000 0.315 134 A C -0.705 176.802 177.584 -0.128 0.000 1.297 134 A CA -0.651 51.145 52.037 -0.402 0.000 0.865 134 A CB 0.265 19.189 19.000 -0.126 0.000 1.165 134 A HN 0.662 nan 8.150 nan 0.000 0.513 135 N N 2.236 120.873 118.700 -0.105 0.000 2.425 135 N HA 0.328 5.114 4.740 0.077 0.000 0.268 135 N C -0.550 174.974 175.510 0.023 0.000 0.991 135 N CA -0.157 52.898 53.050 0.008 0.000 0.931 135 N CB 1.308 39.818 38.487 0.038 0.000 1.130 135 N HN 0.607 nan 8.380 nan 0.000 0.493 136 I N 2.631 123.246 120.570 0.075 0.000 2.421 136 I HA 0.061 4.277 4.170 0.077 0.000 0.291 136 I C 0.859 177.003 176.117 0.045 0.000 1.089 136 I CA -0.309 61.034 61.300 0.072 0.000 1.354 136 I CB -0.001 38.125 38.000 0.209 0.000 1.413 136 I HN 0.451 nan 8.210 nan 0.000 0.513 137 C N 3.412 122.709 119.300 -0.005 0.000 3.120 137 C HA 0.598 5.104 4.460 0.077 0.000 0.097 137 C C 0.813 175.746 174.990 -0.094 0.000 2.320 137 C CA -0.151 58.832 59.018 -0.058 0.000 1.403 137 C CB 0.769 28.462 27.740 -0.079 0.000 2.276 137 C HN 0.805 nan 8.230 nan 0.000 0.375 138 S N -1.199 114.388 115.700 -0.188 0.000 2.756 138 S HA 0.144 4.660 4.470 0.077 0.000 0.295 138 S C 0.085 174.379 174.600 -0.511 0.000 0.945 138 S CA 0.085 58.150 58.200 -0.224 0.000 0.838 138 S CB 0.284 63.383 63.200 -0.170 0.000 1.042 138 S HN 1.214 nan 8.310 nan 0.000 0.467 139 V N 2.162 121.784 119.914 -0.487 0.000 2.568 139 V HA -0.045 4.121 4.120 0.077 0.000 0.253 139 V C 2.414 178.245 176.094 -0.439 0.000 1.072 139 V CA 2.533 64.420 62.300 -0.688 0.000 1.084 139 V CB -2.168 29.537 31.823 -0.197 0.000 0.676 139 V HN 1.229 nan 8.190 nan 0.000 0.469 140 T N -1.687 112.728 114.554 -0.231 0.000 2.977 140 T HA 0.030 4.426 4.350 0.077 0.000 0.271 140 T C 1.816 176.433 174.700 -0.138 0.000 1.105 140 T CA 1.298 63.333 62.100 -0.109 0.000 1.116 140 T CB -0.674 68.186 68.868 -0.013 0.000 0.878 140 T HN 0.666 nan 8.240 nan 0.000 0.509 141 G N -0.281 108.372 108.800 -0.246 0.000 2.572 141 G HA2 0.185 4.191 3.960 0.077 0.000 0.216 141 G HA3 0.185 4.191 3.960 0.077 0.000 0.216 141 G C 0.885 175.887 174.900 0.169 0.000 1.133 141 G CA 0.038 45.065 45.100 -0.121 0.000 0.791 141 G HN 0.495 nan 8.290 nan 0.000 0.538 142 F N 0.922 120.954 119.950 0.137 0.000 2.164 142 F HA 0.274 4.858 4.527 0.095 0.000 0.287 142 F C 0.553 176.425 175.800 0.119 0.000 1.086 142 F CA -0.470 57.664 58.000 0.223 0.000 1.249 142 F CB -0.744 38.375 39.000 0.198 0.000 1.059 142 F HN -0.039 nan 8.300 nan 0.000 0.490 143 N N -0.773 118.079 118.700 0.253 0.000 2.410 143 N HA 0.553 5.339 4.740 0.077 0.000 0.287 143 N C -0.862 174.702 175.510 0.090 0.000 1.044 143 N CA -0.327 52.812 53.050 0.148 0.000 0.881 143 N CB 1.933 40.504 38.487 0.140 0.000 1.405 143 N HN 0.153 nan 8.380 nan 0.000 0.490 144 A N 1.731 124.599 122.820 0.080 0.000 2.425 144 A HA 0.326 4.692 4.320 0.077 0.000 0.242 144 A C 0.148 177.770 177.584 0.064 0.000 1.077 144 A CA -0.222 51.852 52.037 0.061 0.000 0.781 144 A CB -0.127 18.914 19.000 0.068 0.000 1.020 144 A HN 0.750 nan 8.150 nan 0.000 0.494 145 I N 3.591 124.182 120.570 0.035 0.000 2.389 145 I HA 0.032 4.248 4.170 0.077 0.000 0.295 145 I C 1.602 177.684 176.117 -0.057 0.000 1.117 145 I CA -0.033 61.244 61.300 -0.038 0.000 1.317 145 I CB 0.143 38.132 38.000 -0.019 0.000 1.431 145 I HN 0.889 nan 8.210 nan 0.000 0.521 146 H N 4.559 123.668 119.070 0.065 0.000 2.546 146 H HA -0.058 4.554 4.556 0.094 0.000 0.277 146 H C 0.983 176.372 175.328 0.101 0.000 1.004 146 H CA 0.495 56.577 56.048 0.057 0.000 1.231 146 H CB 0.015 29.805 29.762 0.046 0.000 1.382 146 H HN 0.585 nan 8.280 nan 0.000 0.580 147 Q N 1.455 121.178 119.800 -0.129 0.000 2.369 147 Q HA 0.030 4.417 4.340 0.077 0.000 0.206 147 Q C 1.056 177.161 176.000 0.174 0.000 0.963 147 Q CA 0.939 56.799 55.803 0.095 0.000 0.894 147 Q CB 0.529 29.289 28.738 0.037 0.000 0.965 147 Q HN 0.497 nan 8.270 nan 0.000 0.475 148 V N -2.882 117.103 119.914 0.119 0.000 2.320 148 V HA 0.335 4.501 4.120 0.077 0.000 0.257 148 V C -2.302 173.855 176.094 0.105 0.000 0.996 148 V CA -1.570 60.817 62.300 0.145 0.000 0.928 148 V CB 0.846 32.718 31.823 0.083 0.000 1.169 148 V HN -0.045 nan 8.190 nan 0.000 0.475 149 P HA -0.018 nan 4.420 nan 0.000 0.220 149 P C 1.528 178.752 177.300 -0.126 0.000 1.152 149 P CA 0.959 64.007 63.100 -0.086 0.000 0.812 149 P CB 0.681 32.229 31.700 -0.252 0.000 0.792 150 V N -0.557 119.284 119.914 -0.121 0.000 2.323 150 V HA -0.236 3.930 4.120 0.077 0.000 0.244 150 V C 2.633 178.729 176.094 0.003 0.000 1.041 150 V CA 1.582 63.835 62.300 -0.078 0.000 1.025 150 V CB -1.638 30.174 31.823 -0.019 0.000 0.656 150 V HN -0.051 nan 8.190 nan 0.000 0.451 151 Y N 1.804 122.074 120.300 -0.049 0.000 2.069 151 Y HA -0.327 4.265 4.550 0.069 0.000 0.278 151 Y C 2.758 178.613 175.900 -0.074 0.000 1.175 151 Y CA 2.145 60.210 58.100 -0.058 0.000 1.134 151 Y CB -0.488 37.922 38.460 -0.084 0.000 0.965 151 Y HN 0.227 nan 8.280 nan 0.000 0.498 152 S N 0.226 115.884 115.700 -0.070 0.000 2.368 152 S HA -0.185 4.331 4.470 0.077 0.000 0.225 152 S C 2.257 176.744 174.600 -0.189 0.000 1.030 152 S CA 1.046 59.153 58.200 -0.155 0.000 0.999 152 S CB -0.841 62.349 63.200 -0.016 0.000 0.844 152 S HN 0.645 nan 8.310 nan 0.000 0.459 153 A N 1.939 124.672 122.820 -0.145 0.000 1.930 153 A HA -0.086 4.280 4.320 0.077 0.000 0.217 153 A C 2.373 179.833 177.584 -0.206 0.000 1.175 153 A CA 1.860 53.808 52.037 -0.148 0.000 0.627 153 A CB -1.003 17.922 19.000 -0.126 0.000 0.815 153 A HN 0.614 nan 8.150 nan 0.000 0.443 154 S N -0.139 115.439 115.700 -0.202 0.000 2.383 154 S HA -0.189 4.327 4.470 0.077 0.000 0.229 154 S C 1.844 176.262 174.600 -0.304 0.000 1.030 154 S CA 1.491 59.565 58.200 -0.211 0.000 1.002 154 S CB -0.255 62.881 63.200 -0.106 0.000 0.829 154 S HN 0.434 nan 8.310 nan 0.000 0.467 155 K N 1.877 122.058 120.400 -0.365 0.000 2.103 155 K HA 0.289 4.655 4.320 0.077 0.000 0.204 155 K C 2.556 179.009 176.600 -0.246 0.000 1.052 155 K CA 1.143 57.228 56.287 -0.336 0.000 0.945 155 K CB -1.240 30.993 32.500 -0.445 0.000 0.722 155 K HN 0.489 nan 8.250 nan 0.000 0.443 156 A N 1.840 124.536 122.820 -0.206 0.000 1.908 156 A HA -0.171 4.195 4.320 0.077 0.000 0.218 156 A C 2.445 179.904 177.584 -0.208 0.000 1.181 156 A CA 2.344 54.309 52.037 -0.120 0.000 0.627 156 A CB -0.749 18.215 19.000 -0.060 0.000 0.818 156 A HN 0.293 nan 8.150 nan 0.000 0.445 157 A N -0.221 122.363 122.820 -0.393 0.000 1.917 157 A HA -0.112 4.254 4.320 0.077 0.000 0.219 157 A C 2.297 179.602 177.584 -0.464 0.000 1.182 157 A CA 2.729 54.348 52.037 -0.698 0.000 0.633 157 A CB -1.248 16.762 19.000 -1.651 0.000 0.819 157 A HN 1.142 nan 8.150 nan 0.000 0.448 158 V N -2.883 116.854 119.914 -0.295 0.000 2.649 158 V HA -0.069 4.098 4.120 0.077 0.000 0.248 158 V C 2.199 178.283 176.094 -0.016 0.000 1.054 158 V CA 1.324 63.599 62.300 -0.042 0.000 1.073 158 V CB -1.153 30.678 31.823 0.012 0.000 0.699 158 V HN 0.198 nan 8.190 nan 0.000 0.463 159 V N 1.259 121.111 119.914 -0.102 0.000 2.252 159 V HA -0.297 3.869 4.120 0.077 0.000 0.249 159 V C 2.979 178.925 176.094 -0.247 0.000 1.056 159 V CA 2.790 64.998 62.300 -0.154 0.000 1.022 159 V CB -1.031 30.706 31.823 -0.143 0.000 0.641 159 V HN 0.716 nan 8.190 nan 0.000 0.445 160 S N -0.531 115.040 115.700 -0.214 0.000 2.356 160 S HA -0.245 4.271 4.470 0.077 0.000 0.223 160 S C 1.974 176.531 174.600 -0.071 0.000 1.032 160 S CA 2.001 60.091 58.200 -0.183 0.000 1.005 160 S CB -0.534 62.617 63.200 -0.082 0.000 0.867 160 S HN 0.528 nan 8.310 nan 0.000 0.449 161 F N 2.377 122.259 119.950 -0.113 0.000 2.134 161 F HA -0.045 4.526 4.527 0.075 0.000 0.299 161 F C 2.428 178.207 175.800 -0.034 0.000 1.097 161 F CA 2.143 60.132 58.000 -0.019 0.000 1.264 161 F CB -1.087 37.960 39.000 0.078 0.000 1.001 161 F HN 0.222 nan 8.300 nan 0.000 0.479 162 T N 0.163 114.670 114.554 -0.079 0.000 2.746 162 T HA -0.198 4.198 4.350 0.077 0.000 0.267 162 T C 1.686 176.257 174.700 -0.214 0.000 1.039 162 T CA 1.779 63.778 62.100 -0.168 0.000 1.142 162 T CB -0.617 68.213 68.868 -0.064 0.000 0.866 162 T HN 0.387 nan 8.240 nan 0.000 0.444 163 N N 0.698 119.262 118.700 -0.227 0.000 2.149 163 N HA -0.098 4.688 4.740 0.077 0.000 0.188 163 N C 2.049 177.443 175.510 -0.195 0.000 1.019 163 N CA 1.330 54.241 53.050 -0.232 0.000 0.857 163 N CB -0.085 38.199 38.487 -0.339 0.000 0.997 163 N HN 0.209 nan 8.380 nan 0.000 0.426 164 S N 0.671 116.241 115.700 -0.217 0.000 2.387 164 S HA 0.036 4.552 4.470 0.077 0.000 0.226 164 S C 1.939 176.401 174.600 -0.230 0.000 1.026 164 S CA 0.475 58.563 58.200 -0.187 0.000 0.972 164 S CB -0.161 62.945 63.200 -0.157 0.000 0.814 164 S HN 0.230 nan 8.310 nan 0.000 0.477 165 L N 1.268 122.272 121.223 -0.366 0.000 2.013 165 L HA -0.240 4.146 4.340 0.077 0.000 0.212 165 L C 2.814 179.593 176.870 -0.153 0.000 1.073 165 L CA 1.478 56.141 54.840 -0.296 0.000 0.753 165 L CB -0.747 41.107 42.059 -0.342 0.000 0.890 165 L HN 0.351 nan 8.230 nan 0.000 0.432 166 A N 0.119 122.859 122.820 -0.135 0.000 1.902 166 A HA -0.241 4.125 4.320 0.077 0.000 0.217 166 A C 2.236 179.779 177.584 -0.068 0.000 1.181 166 A CA 1.870 53.861 52.037 -0.077 0.000 0.623 166 A CB -0.393 18.567 19.000 -0.067 0.000 0.818 166 A HN 0.370 nan 8.150 nan 0.000 0.443 167 K N -0.394 119.958 120.400 -0.080 0.000 2.209 167 K HA 0.016 4.382 4.320 0.077 0.000 0.204 167 K C 1.339 177.909 176.600 -0.051 0.000 1.048 167 K CA 1.049 57.299 56.287 -0.060 0.000 0.940 167 K CB -0.278 32.187 32.500 -0.059 0.000 0.729 167 K HN 0.468 nan 8.250 nan 0.000 0.451 168 L N 0.106 121.293 121.223 -0.060 0.000 2.591 168 L HA 0.093 4.480 4.340 0.077 0.000 0.228 168 L C 2.220 179.072 176.870 -0.029 0.000 1.133 168 L CA -0.150 54.665 54.840 -0.042 0.000 0.880 168 L CB -0.262 41.768 42.059 -0.049 0.000 1.033 168 L HN 0.138 nan 8.230 nan 0.000 0.450 169 A N 1.367 124.168 122.820 -0.032 0.000 1.917 169 A HA -0.145 4.222 4.320 0.077 0.000 0.219 169 A C -0.149 177.424 177.584 -0.018 0.000 1.182 169 A CA 1.641 53.664 52.037 -0.023 0.000 0.633 169 A CB -1.622 17.364 19.000 -0.023 0.000 0.819 169 A HN 0.276 nan 8.150 nan 0.000 0.448 170 P HA -0.116 nan 4.420 nan 0.000 0.218 170 P C 1.110 178.404 177.300 -0.010 0.000 1.148 170 P CA 1.002 64.094 63.100 -0.014 0.000 0.822 170 P CB -0.078 31.613 31.700 -0.015 0.000 0.784 171 I N -0.975 119.591 120.570 -0.008 0.000 2.429 171 I HA -0.106 4.110 4.170 0.077 0.000 0.247 171 I C 2.230 178.349 176.117 0.004 0.000 1.099 171 I CA 1.767 63.066 61.300 -0.002 0.000 1.422 171 I CB -1.066 36.933 38.000 -0.001 0.000 1.112 171 I HN 0.009 nan 8.210 nan 0.000 0.430 172 T N -2.844 111.715 114.554 0.007 0.000 3.037 172 T HA 0.293 4.689 4.350 0.077 0.000 0.252 172 T C 1.714 176.430 174.700 0.027 0.000 1.073 172 T CA 0.493 62.608 62.100 0.026 0.000 1.091 172 T CB 0.258 69.150 68.868 0.039 0.000 0.935 172 T HN 0.441 nan 8.240 nan 0.000 0.488 173 G N 0.793 109.594 108.800 0.002 0.000 2.179 173 G HA2 -0.210 3.796 3.960 0.077 0.000 0.260 173 G HA3 -0.210 3.796 3.960 0.077 0.000 0.260 173 G C 0.023 174.891 174.900 -0.053 0.000 0.977 173 G CA 0.017 45.103 45.100 -0.024 0.000 0.641 173 G HN 0.754 nan 8.290 nan 0.000 0.533 174 V N 2.403 122.307 119.914 -0.016 0.000 2.347 174 V HA 0.652 4.818 4.120 0.077 0.000 0.280 174 V C 0.890 176.972 176.094 -0.020 0.000 1.021 174 V CA 0.093 62.382 62.300 -0.017 0.000 0.847 174 V CB 1.216 33.117 31.823 0.129 0.000 0.990 174 V HN 0.644 nan 8.190 nan 0.000 0.444 175 T N 2.128 116.659 114.554 -0.038 0.000 2.927 175 T HA 0.905 5.301 4.350 0.077 0.000 0.281 175 T C -0.224 174.479 174.700 0.005 0.000 0.998 175 T CA -0.424 61.677 62.100 0.002 0.000 1.019 175 T CB 2.087 70.975 68.868 0.034 0.000 1.061 175 T HN 1.223 nan 8.240 nan 0.000 0.518 176 A N 1.260 124.093 122.820 0.021 0.000 2.577 176 A HA 0.702 5.068 4.320 0.077 0.000 0.297 176 A C -1.642 175.939 177.584 -0.004 0.000 1.060 176 A CA -1.224 50.759 52.037 -0.090 0.000 0.697 176 A CB 0.919 19.859 19.000 -0.100 0.000 1.281 176 A HN 1.256 nan 8.150 nan 0.000 0.402 177 Y N -0.627 119.694 120.300 0.035 0.000 2.597 177 Y HA 0.811 5.405 4.550 0.074 0.000 0.340 177 Y C -0.025 175.909 175.900 0.057 0.000 1.097 177 Y CA -0.795 57.320 58.100 0.025 0.000 1.037 177 Y CB 1.019 39.532 38.460 0.088 0.000 1.305 177 Y HN 0.886 nan 8.280 nan 0.000 0.463 178 S N 2.320 118.136 115.700 0.194 0.000 2.608 178 S HA 0.769 5.285 4.470 0.077 0.000 0.291 178 S C -0.939 173.820 174.600 0.265 0.000 1.146 178 S CA -0.706 57.580 58.200 0.143 0.000 1.043 178 S CB 1.513 64.759 63.200 0.076 0.000 1.037 178 S HN 0.565 nan 8.310 nan 0.000 0.520 179 I N 2.647 123.281 120.570 0.108 0.000 2.382 179 I HA 0.379 4.595 4.170 0.077 0.000 0.286 179 I C -0.634 175.470 176.117 -0.022 0.000 1.002 179 I CA -0.606 60.688 61.300 -0.011 0.000 1.135 179 I CB 1.113 38.821 38.000 -0.488 0.000 1.288 179 I HN 0.717 nan 8.210 nan 0.000 0.448 180 N N 7.986 126.718 118.700 0.054 0.000 2.746 180 N HA 0.311 5.097 4.740 0.077 0.000 0.250 180 N C -2.740 172.773 175.510 0.004 0.000 1.146 180 N CA -1.199 51.845 53.050 -0.011 0.000 0.828 180 N CB 2.123 40.592 38.487 -0.030 0.000 1.158 180 N HN 0.192 nan 8.380 nan 0.000 0.519 181 P HA 0.084 nan 4.420 nan 0.000 0.271 181 P C 0.771 178.087 177.300 0.026 0.000 1.216 181 P CA 0.054 63.179 63.100 0.041 0.000 0.776 181 P CB 0.829 32.574 31.700 0.074 0.000 0.881 182 G N 2.947 111.779 108.800 0.054 0.000 2.570 182 G HA2 0.261 4.267 3.960 0.077 0.000 0.276 182 G HA3 0.261 4.267 3.960 0.077 0.000 0.276 182 G C -0.181 174.753 174.900 0.057 0.000 1.346 182 G CA -0.588 44.544 45.100 0.053 0.000 1.034 182 G HN 0.392 nan 8.290 nan 0.000 0.512 183 I N 0.752 121.358 120.570 0.061 0.000 2.668 183 I HA 0.124 4.340 4.170 0.077 0.000 0.285 183 I C 0.496 176.659 176.117 0.076 0.000 1.168 183 I CA 0.576 61.917 61.300 0.068 0.000 1.424 183 I CB -0.333 37.716 38.000 0.082 0.000 1.377 183 I HN 0.115 nan 8.210 nan 0.000 0.560 184 T N 6.970 121.570 114.554 0.077 0.000 2.861 184 T HA 0.357 4.754 4.350 0.077 0.000 0.287 184 T C 0.407 175.157 174.700 0.083 0.000 1.003 184 T CA -0.778 61.371 62.100 0.081 0.000 0.977 184 T CB 1.364 70.285 68.868 0.089 0.000 0.996 184 T HN 0.345 nan 8.240 nan 0.000 0.448 185 R N 2.812 123.358 120.500 0.078 0.000 2.853 185 R HA 0.275 4.661 4.340 0.077 0.000 0.238 185 R C 0.943 177.287 176.300 0.073 0.000 1.538 185 R CA -0.087 56.060 56.100 0.077 0.000 1.166 185 R CB -0.461 29.878 30.300 0.064 0.000 1.201 185 R HN 0.784 nan 8.270 nan 0.000 0.606 186 T N -2.075 112.528 114.554 0.082 0.000 2.905 186 T HA 0.443 4.839 4.350 0.077 0.000 0.283 186 T C -1.697 173.062 174.700 0.098 0.000 1.031 186 T CA -1.829 60.317 62.100 0.076 0.000 1.002 186 T CB 1.767 70.680 68.868 0.075 0.000 1.200 186 T HN 0.069 nan 8.240 nan 0.000 0.560 187 P HA 0.033 nan 4.420 nan 0.000 0.219 187 P C 1.833 179.226 177.300 0.156 0.000 1.150 187 P CA 0.332 63.504 63.100 0.120 0.000 0.814 187 P CB -0.088 31.656 31.700 0.072 0.000 0.787 188 L N 1.053 122.336 121.223 0.101 0.000 2.021 188 L HA -0.169 4.217 4.340 0.077 0.000 0.215 188 L C 2.169 179.097 176.870 0.097 0.000 1.074 188 L CA 2.126 57.001 54.840 0.059 0.000 0.760 188 L CB -0.741 41.320 42.059 0.003 0.000 0.889 188 L HN -0.078 nan 8.230 nan 0.000 0.433 189 V N -4.144 115.855 119.914 0.141 0.000 3.649 189 V HA -0.020 4.146 4.120 0.077 0.000 0.275 189 V C 2.252 178.566 176.094 0.365 0.000 1.281 189 V CA 0.795 63.285 62.300 0.318 0.000 1.143 189 V CB -1.078 30.860 31.823 0.191 0.000 0.892 189 V HN 0.650 nan 8.190 nan 0.000 0.441 190 H N 3.418 122.585 119.070 0.162 0.000 2.252 190 H HA -0.059 4.541 4.556 0.072 0.000 0.292 190 H C 0.932 176.259 175.328 -0.002 0.000 1.082 190 H CA 2.448 58.538 56.048 0.070 0.000 1.229 190 H CB -0.516 29.271 29.762 0.042 0.000 1.353 190 H HN 0.676 nan 8.280 nan 0.000 0.488 191 T N -1.576 112.662 114.554 -0.527 0.000 2.912 191 T HA 0.509 4.905 4.350 0.077 0.000 0.299 191 T C -0.936 173.628 174.700 -0.227 0.000 1.052 191 T CA -0.388 61.362 62.100 -0.583 0.000 0.996 191 T CB 2.124 70.618 68.868 -0.623 0.000 1.070 191 T HN 0.468 nan 8.240 nan 0.000 0.465 192 F N -1.144 118.690 119.950 -0.193 0.000 2.741 192 F HA 0.674 5.221 4.527 0.034 0.000 0.311 192 F C -1.436 174.252 175.800 -0.186 0.000 1.149 192 F CA -1.440 56.456 58.000 -0.174 0.000 0.930 192 F CB 0.712 39.610 39.000 -0.170 0.000 1.312 192 F HN 0.379 nan 8.300 nan 0.000 0.450 193 N N 1.571 120.271 118.700 0.001 0.000 2.444 193 N HA 0.336 5.122 4.740 0.077 0.000 0.271 193 N C -0.498 175.038 175.510 0.044 0.000 1.069 193 N CA -0.328 52.582 53.050 -0.232 0.000 0.965 193 N CB 1.624 39.616 38.487 -0.824 0.000 1.092 193 N HN 0.843 nan 8.380 nan 0.000 0.476 194 S N 1.103 116.867 115.700 0.106 0.000 2.603 194 S HA 0.233 4.749 4.470 0.077 0.000 0.268 194 S C -0.135 174.678 174.600 0.356 0.000 1.317 194 S CA -0.908 57.434 58.200 0.236 0.000 1.012 194 S CB 0.728 64.042 63.200 0.190 0.000 0.926 194 S HN 0.607 nan 8.310 nan 0.000 0.539 195 W N 4.217 125.622 121.300 0.175 0.000 2.308 195 W HA 0.346 5.050 4.660 0.073 0.000 0.324 195 W C 0.353 176.950 176.519 0.131 0.000 1.387 195 W CA -0.629 56.818 57.345 0.170 0.000 1.250 195 W CB -0.617 28.917 29.460 0.124 0.000 1.257 195 W HN 0.756 nan 8.180 nan 0.000 0.554 196 L N 6.654 127.664 121.223 -0.355 0.000 3.976 196 L HA -0.405 3.981 4.340 0.077 0.000 0.418 196 L C 0.486 177.259 176.870 -0.162 0.000 1.177 196 L CA 0.840 55.408 54.840 -0.453 0.000 0.968 196 L CB -1.665 39.904 42.059 -0.818 0.000 1.933 196 L HN 0.575 nan 8.230 nan 0.000 0.976 197 D N -1.064 119.362 120.400 0.043 0.000 2.692 197 D HA -0.191 4.495 4.640 0.077 0.000 0.233 197 D C 1.386 177.716 176.300 0.049 0.000 1.172 197 D CA 1.066 55.124 54.000 0.098 0.000 0.636 197 D CB -0.729 40.115 40.800 0.074 0.000 1.028 197 D HN 0.615 nan 8.370 nan 0.000 0.419 198 V N -2.236 117.725 119.914 0.077 0.000 2.759 198 V HA -0.063 4.103 4.120 0.077 0.000 0.256 198 V C 0.911 177.059 176.094 0.089 0.000 1.080 198 V CA 1.614 63.968 62.300 0.090 0.000 1.101 198 V CB -0.001 31.922 31.823 0.168 0.000 0.698 198 V HN 0.183 nan 8.190 nan 0.000 0.477 199 E N 0.715 120.967 120.200 0.085 0.000 2.759 199 E HA 0.353 4.749 4.350 0.077 0.000 0.318 199 E C -2.195 174.413 176.600 0.014 0.000 1.093 199 E CA -1.937 54.494 56.400 0.052 0.000 0.762 199 E CB 1.493 31.230 29.700 0.062 0.000 1.543 199 E HN 0.228 nan 8.360 nan 0.000 0.381 200 P HA -0.067 nan 4.420 nan 0.000 0.226 200 P C 0.254 177.489 177.300 -0.107 0.000 1.153 200 P CA 0.602 63.675 63.100 -0.046 0.000 0.777 200 P CB 0.273 31.956 31.700 -0.027 0.000 0.794 201 R N -0.514 119.932 120.500 -0.090 0.000 2.515 201 R HA 0.152 4.538 4.340 0.077 0.000 0.294 201 R C 1.786 178.002 176.300 -0.140 0.000 1.021 201 R CA -0.196 55.834 56.100 -0.118 0.000 1.081 201 R CB -0.331 29.931 30.300 -0.063 0.000 1.263 201 R HN -0.002 nan 8.270 nan 0.000 0.557 202 V N 0.759 120.569 119.914 -0.173 0.000 2.332 202 V HA -0.293 3.874 4.120 0.077 0.000 0.248 202 V C 2.084 178.052 176.094 -0.210 0.000 1.055 202 V CA 2.457 64.682 62.300 -0.126 0.000 1.038 202 V CB -0.198 31.625 31.823 -0.000 0.000 0.651 202 V HN 0.451 nan 8.190 nan 0.000 0.450 203 A N 0.557 123.024 122.820 -0.588 0.000 1.877 203 A HA -0.256 4.110 4.320 0.077 0.000 0.216 203 A C 2.167 179.654 177.584 -0.161 0.000 1.186 203 A CA 1.968 53.715 52.037 -0.483 0.000 0.620 203 A CB -0.749 17.799 19.000 -0.753 0.000 0.822 203 A HN 0.874 nan 8.150 nan 0.000 0.443 204 E N 0.262 120.362 120.200 -0.167 0.000 2.077 204 E HA -0.174 4.222 4.350 0.077 0.000 0.193 204 E C 1.844 178.428 176.600 -0.027 0.000 0.989 204 E CA 1.427 57.780 56.400 -0.079 0.000 0.800 204 E CB -0.541 29.111 29.700 -0.080 0.000 0.746 204 E HN 0.571 nan 8.360 nan 0.000 0.452 205 L N 0.544 121.760 121.223 -0.012 0.000 2.093 205 L HA -0.114 4.272 4.340 0.077 0.000 0.208 205 L C 2.745 179.708 176.870 0.155 0.000 1.085 205 L CA 0.758 55.634 54.840 0.061 0.000 0.755 205 L CB -0.438 41.664 42.059 0.073 0.000 0.904 205 L HN 0.210 nan 8.230 nan 0.000 0.435 206 L N -0.287 121.020 121.223 0.141 0.000 2.056 206 L HA -0.186 4.201 4.340 0.077 0.000 0.207 206 L C 2.182 179.166 176.870 0.190 0.000 1.078 206 L CA 1.198 56.158 54.840 0.199 0.000 0.749 206 L CB -0.184 41.993 42.059 0.197 0.000 0.901 206 L HN 0.291 nan 8.230 nan 0.000 0.433 207 L N -1.422 119.868 121.223 0.112 0.000 2.599 207 L HA 0.006 4.392 4.340 0.077 0.000 0.230 207 L C 2.013 178.897 176.870 0.024 0.000 1.141 207 L CA -0.049 54.838 54.840 0.078 0.000 0.877 207 L CB -0.140 41.957 42.059 0.064 0.000 1.009 207 L HN 0.087 nan 8.230 nan 0.000 0.447 208 S N -2.003 113.682 115.700 -0.026 0.000 2.562 208 S HA 0.069 4.585 4.470 0.077 0.000 0.221 208 S C 0.614 174.992 174.600 -0.370 0.000 0.975 208 S CA 0.210 58.299 58.200 -0.186 0.000 0.918 208 S CB -0.219 62.831 63.200 -0.249 0.000 0.772 208 S HN 0.406 nan 8.310 nan 0.000 0.531 209 H N 0.757 119.848 119.070 0.036 0.000 2.615 209 H HA 0.322 4.912 4.556 0.058 0.000 0.346 209 H C -2.675 172.678 175.328 0.041 0.000 1.200 209 H CA -2.378 53.693 56.048 0.038 0.000 1.264 209 H CB -0.152 29.636 29.762 0.043 0.000 1.699 209 H HN -0.088 nan 8.280 nan 0.000 0.567 210 P HA -0.097 nan 4.420 nan 0.000 0.255 210 P C 0.048 177.413 177.300 0.108 0.000 1.151 210 P CA 0.673 63.838 63.100 0.109 0.000 0.767 210 P CB 0.126 31.887 31.700 0.102 0.000 0.736 211 T N 0.486 115.092 114.554 0.087 0.000 2.870 211 T HA 0.631 5.027 4.350 0.077 0.000 0.277 211 T C -0.406 174.336 174.700 0.071 0.000 1.000 211 T CA -0.848 61.301 62.100 0.083 0.000 0.982 211 T CB 1.428 70.345 68.868 0.082 0.000 1.249 211 T HN 0.502 nan 8.240 nan 0.000 0.589 212 Q N -0.283 119.559 119.800 0.071 0.000 2.387 212 Q HA 0.603 4.989 4.340 0.077 0.000 0.273 212 Q C -0.724 175.314 176.000 0.064 0.000 1.089 212 Q CA -1.046 54.796 55.803 0.065 0.000 0.824 212 Q CB 1.675 30.455 28.738 0.069 0.000 1.367 212 Q HN 0.818 nan 8.270 nan 0.000 0.443 213 T N -0.634 113.954 114.554 0.057 0.000 2.849 213 T HA 0.145 4.541 4.350 0.077 0.000 0.284 213 T C 0.965 175.704 174.700 0.065 0.000 1.004 213 T CA -0.159 61.974 62.100 0.055 0.000 1.021 213 T CB 1.289 70.183 68.868 0.043 0.000 1.013 213 T HN 0.635 nan 8.240 nan 0.000 0.527 214 S N -0.194 115.545 115.700 0.066 0.000 2.374 214 S HA -0.152 4.365 4.470 0.077 0.000 0.227 214 S C 1.956 176.601 174.600 0.075 0.000 1.037 214 S CA 1.329 59.575 58.200 0.077 0.000 1.024 214 S CB -0.499 62.739 63.200 0.063 0.000 0.861 214 S HN 0.813 nan 8.310 nan 0.000 0.456 215 E N 0.501 120.734 120.200 0.054 0.000 2.031 215 E HA -0.211 4.185 4.350 0.077 0.000 0.193 215 E C 2.224 178.854 176.600 0.051 0.000 0.994 215 E CA 1.407 57.833 56.400 0.044 0.000 0.800 215 E CB -0.157 29.561 29.700 0.030 0.000 0.752 215 E HN 0.651 nan 8.360 nan 0.000 0.447 216 Q N -0.023 119.807 119.800 0.051 0.000 2.084 216 Q HA -0.178 4.209 4.340 0.077 0.000 0.202 216 Q C 2.515 178.558 176.000 0.071 0.000 0.978 216 Q CA 1.509 57.343 55.803 0.052 0.000 0.844 216 Q CB -0.534 28.233 28.738 0.048 0.000 0.898 216 Q HN 0.335 nan 8.270 nan 0.000 0.426 217 C N 0.943 120.298 119.300 0.092 0.000 2.432 217 C HA -0.057 4.450 4.460 0.077 0.000 0.277 217 C C 2.801 177.904 174.990 0.188 0.000 1.249 217 C CA 1.178 60.275 59.018 0.131 0.000 1.725 217 C CB -1.422 26.406 27.740 0.146 0.000 2.028 217 C HN 0.707 nan 8.230 nan 0.000 0.477 218 G N -0.493 108.403 108.800 0.161 0.000 2.491 218 G HA2 -0.313 3.693 3.960 0.077 0.000 0.218 218 G HA3 -0.313 3.693 3.960 0.077 0.000 0.218 218 G C 1.514 176.484 174.900 0.117 0.000 1.180 218 G CA 1.377 46.560 45.100 0.139 0.000 0.774 218 G HN 0.663 nan 8.290 nan 0.000 0.562 219 Q N 0.248 120.092 119.800 0.072 0.000 2.061 219 Q HA -0.074 4.312 4.340 0.077 0.000 0.204 219 Q C 2.595 178.620 176.000 0.042 0.000 0.984 219 Q CA 1.634 57.462 55.803 0.041 0.000 0.846 219 Q CB -0.192 28.560 28.738 0.023 0.000 0.902 219 Q HN 0.413 nan 8.270 nan 0.000 0.421 220 N N -0.762 117.969 118.700 0.052 0.000 2.216 220 N HA -0.116 4.670 4.740 0.077 0.000 0.183 220 N C 1.416 176.923 175.510 -0.006 0.000 1.017 220 N CA 0.628 53.674 53.050 -0.006 0.000 0.861 220 N CB -0.263 38.224 38.487 0.000 0.000 0.986 220 N HN 0.164 nan 8.380 nan 0.000 0.428 221 F N 2.344 122.256 119.950 -0.063 0.000 2.043 221 F HA -0.193 4.378 4.527 0.074 0.000 0.297 221 F C 2.279 178.027 175.800 -0.087 0.000 1.121 221 F CA 1.018 58.989 58.000 -0.049 0.000 1.199 221 F CB -0.706 38.318 39.000 0.040 0.000 0.968 221 F HN -0.232 nan 8.300 nan 0.000 0.478 222 V N 0.832 120.886 119.914 0.233 0.000 2.407 222 V HA -0.293 3.873 4.120 0.077 0.000 0.248 222 V C 2.478 178.564 176.094 -0.013 0.000 1.055 222 V CA 1.827 64.179 62.300 0.088 0.000 1.049 222 V CB -0.740 31.089 31.823 0.010 0.000 0.662 222 V HN 0.211 nan 8.190 nan 0.000 0.455 223 K N 1.082 121.437 120.400 -0.076 0.000 2.044 223 K HA -0.160 4.206 4.320 0.077 0.000 0.210 223 K C 2.321 178.717 176.600 -0.340 0.000 1.049 223 K CA 1.832 58.013 56.287 -0.176 0.000 0.927 223 K CB -1.139 31.250 32.500 -0.186 0.000 0.713 223 K HN 0.481 nan 8.250 nan 0.000 0.443 224 A N 1.515 124.014 122.820 -0.535 0.000 1.908 224 A HA -0.138 4.229 4.320 0.077 0.000 0.218 224 A C 2.392 179.669 177.584 -0.512 0.000 1.181 224 A CA 1.423 52.868 52.037 -0.987 0.000 0.627 224 A CB -0.683 17.540 19.000 -1.295 0.000 0.818 224 A HN 0.234 nan 8.150 nan 0.000 0.445 225 I N -0.414 120.066 120.570 -0.149 0.000 2.163 225 I HA -0.292 3.924 4.170 0.077 0.000 0.243 225 I C 2.465 178.563 176.117 -0.031 0.000 1.085 225 I CA 1.842 63.170 61.300 0.047 0.000 1.347 225 I CB -0.406 37.703 38.000 0.181 0.000 1.044 225 I HN 0.427 nan 8.210 nan 0.000 0.408 226 E N 0.647 120.806 120.200 -0.069 0.000 2.208 226 E HA -0.142 4.254 4.350 0.077 0.000 0.193 226 E C 2.296 178.857 176.600 -0.066 0.000 0.988 226 E CA 0.993 57.361 56.400 -0.052 0.000 0.828 226 E CB -0.141 29.527 29.700 -0.053 0.000 0.763 226 E HN 0.517 nan 8.360 nan 0.000 0.478 227 A N 1.575 124.323 122.820 -0.121 0.000 1.969 227 A HA -0.207 4.159 4.320 0.077 0.000 0.218 227 A C 1.116 178.687 177.584 -0.022 0.000 1.169 227 A CA 0.875 52.883 52.037 -0.049 0.000 0.635 227 A CB -0.467 18.524 19.000 -0.016 0.000 0.810 227 A HN 0.460 nan 8.150 nan 0.000 0.445 228 N N -0.824 117.810 118.700 -0.111 0.000 2.714 228 N HA -0.132 4.654 4.740 0.077 0.000 0.253 228 N C -1.184 174.306 175.510 -0.033 0.000 1.024 228 N CA 0.292 53.297 53.050 -0.074 0.000 0.726 228 N CB -0.509 37.990 38.487 0.020 0.000 0.908 228 N HN 0.274 nan 8.380 nan 0.000 0.542 229 K N 1.967 122.324 120.400 -0.071 0.000 2.266 229 K HA 0.124 4.491 4.320 0.077 0.000 0.274 229 K C -0.032 176.591 176.600 0.039 0.000 1.090 229 K CA -0.550 55.730 56.287 -0.012 0.000 0.925 229 K CB 0.658 33.141 32.500 -0.029 0.000 1.225 229 K HN 0.308 nan 8.250 nan 0.000 0.458 230 N N 1.204 119.957 118.700 0.088 0.000 2.301 230 N HA -0.072 4.714 4.740 0.077 0.000 0.267 230 N C 1.093 176.620 175.510 0.029 0.000 1.304 230 N CA 1.935 55.049 53.050 0.106 0.000 0.851 230 N CB 0.189 38.704 38.487 0.047 0.000 1.070 230 N HN 0.789 nan 8.380 nan 0.000 0.483 231 G N 1.395 110.219 108.800 0.040 0.000 2.195 231 G HA2 -0.185 3.821 3.960 0.077 0.000 0.246 231 G HA3 -0.185 3.821 3.960 0.077 0.000 0.246 231 G C 0.271 175.100 174.900 -0.117 0.000 0.984 231 G CA 0.236 45.307 45.100 -0.049 0.000 0.633 231 G HN 1.007 nan 8.290 nan 0.000 0.525 232 A N 0.072 122.797 122.820 -0.158 0.000 2.483 232 A HA 0.620 4.986 4.320 0.077 0.000 0.238 232 A C 0.457 177.811 177.584 -0.383 0.000 1.070 232 A CA 0.512 52.256 52.037 -0.488 0.000 0.770 232 A CB 0.153 18.552 19.000 -1.003 0.000 1.008 232 A HN 0.879 nan 8.150 nan 0.000 0.497 233 I N 1.876 122.186 120.570 -0.432 0.000 2.460 233 I HA 0.142 4.358 4.170 0.077 0.000 0.277 233 I C -1.008 175.036 176.117 -0.121 0.000 1.057 233 I CA 0.008 61.197 61.300 -0.185 0.000 1.179 233 I CB 0.489 38.412 38.000 -0.128 0.000 1.329 233 I HN 0.698 nan 8.210 nan 0.000 0.478 234 W N 5.724 127.084 121.300 0.100 0.000 2.345 234 W HA 0.303 5.005 4.660 0.070 0.000 0.308 234 W C 0.622 177.227 176.519 0.143 0.000 1.273 234 W CA -0.611 56.776 57.345 0.071 0.000 1.243 234 W CB 0.757 30.220 29.460 0.005 0.000 1.260 234 W HN 0.305 nan 8.180 nan 0.000 0.509 235 K N 4.609 125.255 120.400 0.411 0.000 2.234 235 K HA 0.381 4.747 4.320 0.077 0.000 0.277 235 K C -0.712 176.035 176.600 0.245 0.000 1.038 235 K CA -0.418 56.080 56.287 0.351 0.000 0.888 235 K CB 0.394 33.101 32.500 0.345 0.000 1.091 235 K HN 0.501 nan 8.250 nan 0.000 0.467 236 L N 4.189 125.514 121.223 0.169 0.000 2.435 236 L HA 0.379 4.765 4.340 0.077 0.000 0.253 236 L C -0.889 176.042 176.870 0.102 0.000 1.087 236 L CA -0.865 54.041 54.840 0.110 0.000 0.950 236 L CB 0.632 42.730 42.059 0.064 0.000 1.304 236 L HN 0.648 nan 8.230 nan 0.000 0.453 237 D N 3.163 123.628 120.400 0.108 0.000 2.649 237 D HA 0.520 5.206 4.640 0.077 0.000 0.249 237 D C 0.476 176.827 176.300 0.085 0.000 1.112 237 D CA -0.364 53.695 54.000 0.098 0.000 0.850 237 D CB 1.791 42.659 40.800 0.113 0.000 1.399 237 D HN 0.408 nan 8.370 nan 0.000 0.503 238 L N 3.453 124.722 121.223 0.077 0.000 3.865 238 L HA -0.252 4.134 4.340 0.077 0.000 0.408 238 L C 1.149 178.056 176.870 0.062 0.000 1.209 238 L CA 0.485 55.367 54.840 0.069 0.000 0.940 238 L CB -1.682 40.419 42.059 0.069 0.000 1.971 238 L HN 0.887 nan 8.230 nan 0.000 0.899 239 G N -1.325 107.512 108.800 0.061 0.000 2.176 239 G HA2 -0.285 3.721 3.960 0.077 0.000 0.253 239 G HA3 -0.285 3.721 3.960 0.077 0.000 0.253 239 G C 0.270 175.200 174.900 0.049 0.000 0.979 239 G CA 0.854 45.986 45.100 0.052 0.000 0.641 239 G HN 0.850 nan 8.290 nan 0.000 0.530 240 T N -2.065 112.524 114.554 0.058 0.000 2.938 240 T HA 0.789 5.185 4.350 0.077 0.000 0.285 240 T C -0.514 174.225 174.700 0.064 0.000 1.028 240 T CA -0.555 61.580 62.100 0.057 0.000 1.005 240 T CB 2.539 71.446 68.868 0.066 0.000 1.157 240 T HN 1.212 nan 8.240 nan 0.000 0.550 241 L N 1.594 122.854 121.223 0.063 0.000 2.372 241 L HA 0.640 5.027 4.340 0.077 0.000 0.274 241 L C -0.932 176.047 176.870 0.182 0.000 0.988 241 L CA -0.400 54.487 54.840 0.078 0.000 0.833 241 L CB 1.145 43.172 42.059 -0.053 0.000 1.236 241 L HN 1.009 nan 8.230 nan 0.000 0.410 242 E N 4.048 124.423 120.200 0.292 0.000 2.343 242 E HA 0.774 5.170 4.350 0.077 0.000 0.278 242 E C -1.403 175.395 176.600 0.332 0.000 0.910 242 E CA -1.195 55.392 56.400 0.312 0.000 0.757 242 E CB 1.584 31.383 29.700 0.165 0.000 1.218 242 E HN 0.687 nan 8.360 nan 0.000 0.435 243 A N 3.363 126.257 122.820 0.125 0.000 2.354 243 A HA 0.488 4.854 4.320 0.077 0.000 0.281 243 A C 0.315 177.812 177.584 -0.145 0.000 1.174 243 A CA -0.694 51.189 52.037 -0.257 0.000 0.828 243 A CB -0.422 18.197 19.000 -0.636 0.000 1.099 243 A HN 0.646 nan 8.150 nan 0.000 0.516 244 I N -0.293 120.191 120.570 -0.144 0.000 2.677 244 I HA 0.506 4.722 4.170 0.077 0.000 0.305 244 I C 0.235 176.271 176.117 -0.134 0.000 0.988 244 I CA -0.638 60.574 61.300 -0.148 0.000 1.260 244 I CB 1.128 38.976 38.000 -0.254 0.000 1.410 244 I HN 0.632 nan 8.210 nan 0.000 0.523 245 E N 5.294 125.429 120.200 -0.108 0.000 2.200 245 E HA 0.085 4.481 4.350 0.077 0.000 0.283 245 E C -1.449 175.138 176.600 -0.022 0.000 1.015 245 E CA -0.732 55.628 56.400 -0.066 0.000 0.819 245 E CB 0.968 30.616 29.700 -0.086 0.000 1.081 245 E HN 0.670 nan 8.360 nan 0.000 0.397 246 W N 4.771 125.959 121.300 -0.186 0.000 2.356 246 W HA 0.061 4.762 4.660 0.069 0.000 0.311 246 W C -0.466 175.965 176.519 -0.146 0.000 1.328 246 W CA -0.352 56.899 57.345 -0.157 0.000 1.251 246 W CB 0.962 30.351 29.460 -0.118 0.000 1.280 246 W HN 0.432 nan 8.180 nan 0.000 0.524 247 T N 6.537 120.683 114.554 -0.680 0.000 2.867 247 T HA -0.058 4.338 4.350 0.077 0.000 0.297 247 T C 0.558 174.967 174.700 -0.486 0.000 0.989 247 T CA 0.111 61.844 62.100 -0.612 0.000 1.159 247 T CB 0.520 68.883 68.868 -0.842 0.000 0.928 247 T HN 0.082 nan 8.240 nan 0.000 0.538 248 K N 3.164 123.376 120.400 -0.313 0.000 2.150 248 K HA 0.059 4.425 4.320 0.077 0.000 0.261 248 K C 0.842 177.331 176.600 -0.186 0.000 1.127 248 K CA -0.127 56.068 56.287 -0.154 0.000 0.989 248 K CB 0.002 32.442 32.500 -0.100 0.000 1.475 248 K HN 0.661 nan 8.250 nan 0.000 0.391 249 H N 0.266 119.350 119.070 0.023 0.000 2.512 249 H HA -0.045 4.556 4.556 0.075 0.000 0.279 249 H C 0.017 175.448 175.328 0.172 0.000 0.999 249 H CA 0.638 56.722 56.048 0.059 0.000 1.283 249 H CB 0.472 30.263 29.762 0.049 0.000 1.421 249 H HN 0.504 nan 8.280 nan 0.000 0.554 250 W N 0.996 122.338 121.300 0.070 0.000 3.296 250 W HA 0.308 5.013 4.660 0.076 0.000 0.314 250 W C -2.058 174.431 176.519 -0.050 0.000 1.238 250 W CA -0.782 56.571 57.345 0.013 0.000 1.193 250 W CB 1.515 30.992 29.460 0.029 0.000 1.383 250 W HN -0.236 nan 8.180 nan 0.000 0.545 251 D N 1.219 120.889 120.400 -1.217 0.000 2.787 251 D HA 0.299 4.985 4.640 0.077 0.000 0.246 251 D C 0.730 175.814 176.300 -2.026 0.000 1.150 251 D CA -0.001 53.251 54.000 -1.248 0.000 0.864 251 D CB 2.398 42.724 40.800 -0.790 0.000 1.481 251 D HN 0.261 nan 8.370 nan 0.000 0.509 252 S N 2.619 117.433 115.700 -1.478 0.000 2.461 252 S HA -0.082 4.434 4.470 0.077 0.000 0.228 252 S C 0.708 175.006 174.600 -0.503 0.000 1.005 252 S CA 0.660 58.286 58.200 -0.957 0.000 0.942 252 S CB -0.336 62.687 63.200 -0.295 0.000 0.776 252 S HN 0.676 nan 8.310 nan 0.000 0.514 253 H N 0.333 119.222 119.070 -0.303 0.000 3.415 253 H HA -0.131 4.472 4.556 0.078 0.000 0.213 253 H C 0.255 175.521 175.328 -0.103 0.000 1.091 253 H CA 1.378 57.322 56.048 -0.174 0.000 1.182 253 H CB -2.545 27.133 29.762 -0.139 0.000 1.160 253 H HN 0.802 nan 8.280 nan 0.000 0.319 254 I N 0.000 120.557 120.570 -0.021 0.000 2.984 254 I HA 0.000 4.216 4.170 0.077 0.000 0.288 254 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 254 I CB 0.000 38.011 38.000 0.019 0.000 1.214 254 I HN 0.000 nan 8.210 nan 0.000 0.494