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 1sby_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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 D N 3.402 123.804 120.400 0.004 0.000 2.471 2 D HA 0.448 5.092 4.640 0.006 0.000 0.245 2 D C 0.402 176.704 176.300 0.004 0.000 1.116 2 D CA -0.335 53.665 54.000 -0.000 0.000 0.853 2 D CB 0.999 41.798 40.800 -0.000 0.000 1.123 2 D HN 0.655 nan 8.370 nan 0.000 0.540 3 L N 2.051 123.274 121.223 0.000 0.000 2.465 3 L HA 0.029 4.373 4.340 0.006 0.000 0.224 3 L C 0.853 177.724 176.870 0.002 0.000 1.145 3 L CA 0.549 55.392 54.840 0.004 0.000 0.834 3 L CB -0.360 41.694 42.059 -0.010 0.000 0.944 3 L HN 0.371 nan 8.230 nan 0.000 0.451 4 T N 1.200 115.753 114.554 -0.002 0.000 2.866 4 T HA -0.060 4.294 4.350 0.006 0.000 0.293 4 T C 0.751 175.455 174.700 0.007 0.000 1.005 4 T CA 0.433 62.532 62.100 -0.001 0.000 1.162 4 T CB -0.051 68.816 68.868 -0.002 0.000 0.968 4 T HN 0.450 nan 8.240 nan 0.000 0.530 5 N N 0.193 118.898 118.700 0.010 0.000 2.800 5 N HA -0.160 4.584 4.740 0.006 0.000 0.250 5 N C -0.278 175.246 175.510 0.023 0.000 1.078 5 N CA 0.689 53.749 53.050 0.016 0.000 0.804 5 N CB -0.385 38.110 38.487 0.013 0.000 1.135 5 N HN 0.405 nan 8.380 nan 0.000 0.565 6 K N 0.851 121.268 120.400 0.029 0.000 2.090 6 K HA 0.354 4.678 4.320 0.006 0.000 0.249 6 K C 0.039 176.672 176.600 0.055 0.000 0.995 6 K CA -0.429 55.883 56.287 0.042 0.000 0.914 6 K CB 0.529 33.057 32.500 0.047 0.000 1.057 6 K HN 0.055 nan 8.250 nan 0.000 0.462 7 N N 0.566 119.301 118.700 0.058 0.000 2.424 7 N HA 0.310 5.054 4.740 0.006 0.000 0.271 7 N C -1.087 174.472 175.510 0.082 0.000 0.985 7 N CA -0.444 52.638 53.050 0.053 0.000 0.921 7 N CB 1.538 40.023 38.487 -0.003 0.000 1.149 7 N HN 0.103 nan 8.380 nan 0.000 0.492 8 V N 3.272 123.263 119.914 0.128 0.000 2.588 8 V HA 0.506 4.629 4.120 0.006 0.000 0.304 8 V C 0.098 176.257 176.094 0.109 0.000 1.042 8 V CA -0.748 61.656 62.300 0.173 0.000 0.877 8 V CB 1.914 33.911 31.823 0.289 0.000 0.996 8 V HN 0.479 nan 8.190 nan 0.000 0.425 9 I N 4.884 125.479 120.570 0.043 0.000 2.336 9 I HA 0.448 4.622 4.170 0.006 0.000 0.292 9 I C -0.827 175.340 176.117 0.082 0.000 0.991 9 I CA -0.207 61.074 61.300 -0.033 0.000 1.227 9 I CB 1.265 39.193 38.000 -0.120 0.000 1.366 9 I HN 0.562 nan 8.210 nan 0.000 0.466 10 F N 6.960 126.823 119.950 -0.146 0.000 2.496 10 F HA 0.460 4.991 4.527 0.006 0.000 0.341 10 F C -0.549 175.214 175.800 -0.062 0.000 1.134 10 F CA -1.011 56.962 58.000 -0.044 0.000 0.968 10 F CB 1.272 40.283 39.000 0.019 0.000 1.205 10 F HN 0.066 nan 8.300 nan 0.000 0.436 11 V N 6.517 126.674 119.914 0.405 0.000 2.455 11 V HA 0.404 4.527 4.120 0.006 0.000 0.273 11 V C 0.634 176.920 176.094 0.320 0.000 1.045 11 V CA 0.472 62.943 62.300 0.286 0.000 0.976 11 V CB 0.718 32.713 31.823 0.287 0.000 0.993 11 V HN 1.040 nan 8.190 nan 0.000 0.475 12 A N 4.383 127.277 122.820 0.123 0.000 3.002 12 A HA -0.095 4.228 4.320 0.006 0.000 0.272 12 A C 1.453 178.891 177.584 -0.242 0.000 1.421 12 A CA 0.702 52.763 52.037 0.040 0.000 0.766 12 A CB -1.663 17.423 19.000 0.143 0.000 1.034 12 A HN 1.799 nan 8.150 nan 0.000 0.541 13 A N -1.015 121.473 122.820 -0.554 0.000 2.167 13 A HA 0.398 4.722 4.320 0.006 0.000 0.214 13 A C 1.531 178.838 177.584 -0.461 0.000 1.151 13 A CA 1.494 52.861 52.037 -1.117 0.000 0.735 13 A CB -0.232 18.242 19.000 -0.877 0.000 0.802 13 A HN 1.130 nan 8.150 nan 0.000 0.467 14 L N -1.077 120.026 121.223 -0.200 0.000 2.693 14 L HA 0.250 4.593 4.340 0.006 0.000 0.235 14 L C 1.478 178.323 176.870 -0.042 0.000 1.127 14 L CA -0.155 54.638 54.840 -0.080 0.000 0.914 14 L CB 0.023 42.074 42.059 -0.015 0.000 1.193 14 L HN 0.366 nan 8.230 nan 0.000 0.502 15 G N -0.378 108.399 108.800 -0.037 0.000 2.516 15 G HA2 0.326 4.290 3.960 0.006 0.000 0.276 15 G HA3 0.326 4.290 3.960 0.006 0.000 0.276 15 G C 1.017 175.928 174.900 0.019 0.000 1.390 15 G CA 0.242 45.346 45.100 0.006 0.000 1.050 15 G HN 0.141 nan 8.290 nan 0.000 0.519 16 G N -0.618 108.205 108.800 0.038 0.000 2.453 16 G HA2 -0.172 3.792 3.960 0.006 0.000 0.215 16 G HA3 -0.172 3.792 3.960 0.006 0.000 0.215 16 G C 1.717 176.658 174.900 0.068 0.000 1.201 16 G CA 0.973 46.102 45.100 0.048 0.000 0.784 16 G HN 0.460 nan 8.290 nan 0.000 0.545 17 I N 1.314 121.944 120.570 0.101 0.000 2.252 17 I HA -0.075 4.099 4.170 0.006 0.000 0.245 17 I C 3.116 179.335 176.117 0.170 0.000 1.102 17 I CA 0.916 62.314 61.300 0.163 0.000 1.385 17 I CB -0.564 37.574 38.000 0.229 0.000 1.064 17 I HN 0.268 nan 8.210 nan 0.000 0.414 18 G N 1.244 110.125 108.800 0.136 0.000 2.491 18 G HA2 -0.303 3.661 3.960 0.006 0.000 0.218 18 G HA3 -0.303 3.661 3.960 0.006 0.000 0.218 18 G C 1.618 176.473 174.900 -0.076 0.000 1.180 18 G CA 0.912 46.008 45.100 -0.007 0.000 0.774 18 G HN 0.253 nan 8.290 nan 0.000 0.562 19 L N 0.602 121.801 121.223 -0.041 0.000 2.093 19 L HA 0.067 4.410 4.340 0.006 0.000 0.208 19 L C 2.091 178.964 176.870 0.005 0.000 1.085 19 L CA 1.879 56.704 54.840 -0.024 0.000 0.755 19 L CB -0.479 41.574 42.059 -0.010 0.000 0.904 19 L HN 0.106 nan 8.230 nan 0.000 0.435 20 D N -1.284 119.132 120.400 0.026 0.000 2.178 20 D HA -0.135 4.509 4.640 0.006 0.000 0.202 20 D C 1.898 178.208 176.300 0.016 0.000 0.974 20 D CA 1.630 55.647 54.000 0.028 0.000 0.841 20 D CB 0.201 41.030 40.800 0.049 0.000 0.953 20 D HN 0.370 nan 8.370 nan 0.000 0.478 21 T N 0.092 114.659 114.554 0.022 0.000 2.777 21 T HA -0.087 4.266 4.350 0.006 0.000 0.266 21 T C 2.191 176.867 174.700 -0.039 0.000 1.040 21 T CA 1.052 63.116 62.100 -0.061 0.000 1.141 21 T CB -0.132 68.585 68.868 -0.251 0.000 0.868 21 T HN 0.013 nan 8.240 nan 0.000 0.444 22 S N 1.097 116.820 115.700 0.038 0.000 2.368 22 S HA -0.074 4.400 4.470 0.006 0.000 0.225 22 S C 2.177 176.692 174.600 -0.143 0.000 1.030 22 S CA 0.938 59.123 58.200 -0.025 0.000 0.999 22 S CB -0.204 63.072 63.200 0.127 0.000 0.844 22 S HN 0.440 nan 8.310 nan 0.000 0.459 23 R N 0.952 121.412 120.500 -0.067 0.000 2.091 23 R HA -0.066 4.278 4.340 0.006 0.000 0.238 23 R C 2.273 178.519 176.300 -0.091 0.000 1.136 23 R CA 1.200 57.261 56.100 -0.067 0.000 0.959 23 R CB -0.213 30.069 30.300 -0.030 0.000 0.856 23 R HN 0.348 nan 8.270 nan 0.000 0.437 24 E N 0.723 120.872 120.200 -0.086 0.000 2.072 24 E HA -0.111 4.243 4.350 0.006 0.000 0.190 24 E C 2.172 178.695 176.600 -0.129 0.000 0.982 24 E CA 0.769 57.118 56.400 -0.085 0.000 0.803 24 E CB -0.113 29.551 29.700 -0.059 0.000 0.755 24 E HN 0.323 nan 8.360 nan 0.000 0.453 25 L N 0.852 121.960 121.223 -0.192 0.000 2.012 25 L HA -0.185 4.159 4.340 0.006 0.000 0.210 25 L C 2.612 179.314 176.870 -0.280 0.000 1.073 25 L CA 1.458 56.143 54.840 -0.259 0.000 0.748 25 L CB -0.656 41.165 42.059 -0.397 0.000 0.891 25 L HN 0.089 nan 8.230 nan 0.000 0.431 26 V N -3.619 116.100 119.914 -0.325 0.000 2.970 26 V HA -0.140 3.983 4.120 0.006 0.000 0.260 26 V C 2.117 178.131 176.094 -0.133 0.000 1.100 26 V CA 1.097 63.247 62.300 -0.251 0.000 1.122 26 V CB -0.710 30.977 31.823 -0.226 0.000 0.721 26 V HN 0.369 nan 8.190 nan 0.000 0.483 27 K N 0.326 120.659 120.400 -0.113 0.000 2.280 27 K HA -0.051 4.273 4.320 0.006 0.000 0.202 27 K C 2.026 178.588 176.600 -0.064 0.000 1.047 27 K CA 1.137 57.381 56.287 -0.072 0.000 0.942 27 K CB -0.162 32.302 32.500 -0.059 0.000 0.739 27 K HN 0.301 nan 8.250 nan 0.000 0.457 28 R N 0.862 121.315 120.500 -0.078 0.000 2.320 28 R HA 0.082 4.425 4.340 0.006 0.000 0.211 28 R C -0.341 175.932 176.300 -0.046 0.000 0.931 28 R CA 0.156 56.220 56.100 -0.059 0.000 1.071 28 R CB -0.195 30.067 30.300 -0.064 0.000 1.025 28 R HN 0.179 nan 8.270 nan 0.000 0.495 29 N N -0.160 118.512 118.700 -0.047 0.000 2.815 29 N HA -0.183 4.560 4.740 0.006 0.000 0.249 29 N C -0.877 174.624 175.510 -0.015 0.000 1.114 29 N CA 0.543 53.578 53.050 -0.026 0.000 0.717 29 N CB -1.629 36.847 38.487 -0.018 0.000 1.074 29 N HN 0.225 nan 8.380 nan 0.000 0.555 30 L N 0.511 121.721 121.223 -0.022 0.000 2.529 30 L HA -0.072 4.272 4.340 0.006 0.000 0.287 30 L C 1.961 178.845 176.870 0.025 0.000 1.241 30 L CA 0.736 55.580 54.840 0.007 0.000 0.857 30 L CB 0.382 42.448 42.059 0.011 0.000 1.113 30 L HN 0.216 nan 8.230 nan 0.000 0.504 31 K N 1.773 122.194 120.400 0.035 0.000 1.991 31 K HA 0.003 4.327 4.320 0.006 0.000 0.207 31 K C 0.291 176.922 176.600 0.052 0.000 1.045 31 K CA 0.961 57.269 56.287 0.035 0.000 0.937 31 K CB 0.287 32.803 32.500 0.027 0.000 0.720 31 K HN 0.612 nan 8.250 nan 0.000 0.438 32 N N -0.320 118.422 118.700 0.071 0.000 2.249 32 N HA 0.154 4.897 4.740 0.006 0.000 0.296 32 N C -1.929 173.694 175.510 0.188 0.000 1.051 32 N CA -0.459 52.646 53.050 0.092 0.000 0.815 32 N CB 1.716 40.226 38.487 0.037 0.000 1.487 32 N HN -0.030 nan 8.380 nan 0.000 0.475 33 F N 2.630 122.588 119.950 0.013 0.000 2.496 33 F HA 0.402 4.932 4.527 0.006 0.000 0.341 33 F C -1.056 174.764 175.800 0.034 0.000 1.134 33 F CA -0.806 57.213 58.000 0.032 0.000 0.968 33 F CB 0.845 39.869 39.000 0.040 0.000 1.205 33 F HN 0.068 nan 8.300 nan 0.000 0.436 34 V N 7.925 127.660 119.914 -0.297 0.000 2.328 34 V HA 0.369 4.493 4.120 0.006 0.000 0.278 34 V C 0.192 176.022 176.094 -0.440 0.000 1.021 34 V CA -0.613 61.523 62.300 -0.273 0.000 0.838 34 V CB 1.136 32.872 31.823 -0.144 0.000 0.999 34 V HN 0.552 nan 8.190 nan 0.000 0.447 35 I N 6.039 126.353 120.570 -0.427 0.000 2.315 35 I HA 0.334 4.508 4.170 0.006 0.000 0.291 35 I C -0.718 175.173 176.117 -0.377 0.000 1.006 35 I CA -0.384 60.685 61.300 -0.384 0.000 1.265 35 I CB 1.365 39.247 38.000 -0.197 0.000 1.387 35 I HN 0.347 nan 8.210 nan 0.000 0.475 36 L N 7.093 128.155 121.223 -0.269 0.000 2.318 36 L HA 0.492 4.835 4.340 0.006 0.000 0.277 36 L C -0.840 175.992 176.870 -0.062 0.000 1.008 36 L CA -0.046 54.650 54.840 -0.241 0.000 0.846 36 L CB 0.800 42.745 42.059 -0.188 0.000 1.220 36 L HN 0.475 nan 8.230 nan 0.000 0.423 37 D N 0.135 120.472 120.400 -0.105 0.000 2.570 37 D HA 0.397 5.041 4.640 0.006 0.000 0.244 37 D C 0.686 177.091 176.300 0.175 0.000 1.178 37 D CA -0.728 53.342 54.000 0.118 0.000 0.881 37 D CB 1.877 42.831 40.800 0.257 0.000 1.453 37 D HN 0.167 nan 8.370 nan 0.000 0.447 38 R N -0.155 120.429 120.500 0.140 0.000 2.092 38 R HA 0.100 4.443 4.340 0.006 0.000 0.231 38 R C -0.161 176.235 176.300 0.160 0.000 1.119 38 R CA 0.966 57.127 56.100 0.103 0.000 0.970 38 R CB 0.278 30.605 30.300 0.044 0.000 0.864 38 R HN 0.225 nan 8.270 nan 0.000 0.440 39 V N 0.788 120.815 119.914 0.188 0.000 2.709 39 V HA 0.158 4.281 4.120 0.006 0.000 0.308 39 V C -0.798 175.338 176.094 0.070 0.000 1.062 39 V CA -1.071 61.306 62.300 0.128 0.000 0.901 39 V CB 1.753 33.602 31.823 0.044 0.000 1.003 39 V HN 0.177 nan 8.190 nan 0.000 0.425 40 E N 3.355 123.461 120.200 -0.157 0.000 2.384 40 E HA 0.077 4.430 4.350 0.006 0.000 0.266 40 E C -0.244 176.107 176.600 -0.417 0.000 1.012 40 E CA 0.062 56.014 56.400 -0.747 0.000 0.901 40 E CB 0.526 29.829 29.700 -0.661 0.000 0.967 40 E HN 0.656 nan 8.360 nan 0.000 0.435 41 N N 5.283 123.721 118.700 -0.435 0.000 2.682 41 N HA 0.255 4.999 4.740 0.006 0.000 0.252 41 N C -2.390 172.995 175.510 -0.208 0.000 1.081 41 N CA -2.204 50.712 53.050 -0.224 0.000 0.844 41 N CB 1.481 39.888 38.487 -0.133 0.000 1.167 41 N HN 0.303 nan 8.380 nan 0.000 0.523 42 P HA -0.022 nan 4.420 nan 0.000 0.220 42 P C 0.976 178.224 177.300 -0.088 0.000 1.148 42 P CA 1.139 64.157 63.100 -0.137 0.000 0.803 42 P CB 0.450 32.083 31.700 -0.112 0.000 0.782 43 T N -0.606 113.905 114.554 -0.072 0.000 2.737 43 T HA -0.104 4.249 4.350 0.006 0.000 0.265 43 T C 1.921 176.598 174.700 -0.038 0.000 1.038 43 T CA 1.588 63.660 62.100 -0.047 0.000 1.144 43 T CB -0.881 67.964 68.868 -0.037 0.000 0.866 43 T HN 0.044 nan 8.240 nan 0.000 0.434 44 A N 1.150 123.943 122.820 -0.045 0.000 1.898 44 A HA 0.068 4.392 4.320 0.006 0.000 0.216 44 A C 2.316 179.892 177.584 -0.013 0.000 1.181 44 A CA 1.032 53.053 52.037 -0.026 0.000 0.620 44 A CB -0.842 18.141 19.000 -0.028 0.000 0.819 44 A HN 0.448 nan 8.150 nan 0.000 0.442 45 L N -0.731 120.470 121.223 -0.035 0.000 2.012 45 L HA -0.235 4.108 4.340 0.006 0.000 0.210 45 L C 3.128 179.996 176.870 -0.003 0.000 1.073 45 L CA 1.168 56.001 54.840 -0.012 0.000 0.748 45 L CB -0.549 41.479 42.059 -0.053 0.000 0.891 45 L HN 0.454 nan 8.230 nan 0.000 0.431 46 A N -0.413 122.395 122.820 -0.020 0.000 1.940 46 A HA -0.280 4.043 4.320 0.006 0.000 0.219 46 A C 2.251 179.831 177.584 -0.005 0.000 1.176 46 A CA 1.988 54.017 52.037 -0.014 0.000 0.631 46 A CB -0.538 18.450 19.000 -0.021 0.000 0.814 46 A HN 0.503 nan 8.150 nan 0.000 0.446 47 E N -0.142 120.055 120.200 -0.006 0.000 2.051 47 E HA -0.167 4.186 4.350 0.006 0.000 0.192 47 E C 1.961 178.563 176.600 0.003 0.000 0.991 47 E CA 1.188 57.586 56.400 -0.003 0.000 0.799 47 E CB -0.217 29.481 29.700 -0.004 0.000 0.748 47 E HN 0.637 nan 8.360 nan 0.000 0.449 48 L N 0.462 121.694 121.223 0.016 0.000 2.046 48 L HA -0.196 4.148 4.340 0.006 0.000 0.208 48 L C 2.590 179.471 176.870 0.019 0.000 1.077 48 L CA 1.393 56.247 54.840 0.024 0.000 0.747 48 L CB -0.331 41.774 42.059 0.077 0.000 0.896 48 L HN 0.063 nan 8.230 nan 0.000 0.432 49 K N 0.099 120.514 120.400 0.024 0.000 2.097 49 K HA -0.131 4.193 4.320 0.006 0.000 0.206 49 K C 2.188 178.791 176.600 0.005 0.000 1.049 49 K CA 1.345 57.643 56.287 0.018 0.000 0.933 49 K CB -0.255 32.254 32.500 0.016 0.000 0.717 49 K HN 0.291 nan 8.250 nan 0.000 0.442 50 A N 0.949 123.769 122.820 0.001 0.000 1.968 50 A HA -0.072 4.252 4.320 0.006 0.000 0.217 50 A C 2.043 179.623 177.584 -0.007 0.000 1.169 50 A CA 1.009 53.044 52.037 -0.004 0.000 0.638 50 A CB -0.427 18.570 19.000 -0.005 0.000 0.812 50 A HN 0.162 nan 8.150 nan 0.000 0.446 51 I N -0.805 119.759 120.570 -0.010 0.000 2.315 51 I HA -0.112 4.062 4.170 0.006 0.000 0.248 51 I C 0.579 176.684 176.117 -0.020 0.000 1.117 51 I CA 0.933 62.222 61.300 -0.018 0.000 1.404 51 I CB 0.045 38.029 38.000 -0.026 0.000 1.071 51 I HN 0.291 nan 8.210 nan 0.000 0.419 52 N N -0.319 118.371 118.700 -0.017 0.000 2.701 52 N HA 0.182 4.925 4.740 0.006 0.000 0.258 52 N C -2.233 173.275 175.510 -0.005 0.000 1.262 52 N CA -1.419 51.621 53.050 -0.016 0.000 0.780 52 N CB 1.247 39.716 38.487 -0.029 0.000 1.380 52 N HN -0.235 nan 8.380 nan 0.000 0.548 53 P HA -0.054 nan 4.420 nan 0.000 0.223 53 P C 0.845 178.149 177.300 0.006 0.000 1.144 53 P CA 1.031 64.133 63.100 0.004 0.000 0.783 53 P CB 0.472 32.173 31.700 0.001 0.000 0.771 54 K N -0.861 119.541 120.400 0.003 0.000 2.217 54 K HA 0.034 4.358 4.320 0.006 0.000 0.202 54 K C 0.452 177.060 176.600 0.012 0.000 1.051 54 K CA 0.493 56.783 56.287 0.005 0.000 0.952 54 K CB -0.123 32.377 32.500 0.000 0.000 0.736 54 K HN 0.053 nan 8.250 nan 0.000 0.453 55 V N 2.680 122.604 119.914 0.016 0.000 2.583 55 V HA 0.006 4.130 4.120 0.006 0.000 0.287 55 V C 0.036 176.162 176.094 0.052 0.000 1.051 55 V CA -0.695 61.626 62.300 0.034 0.000 1.010 55 V CB 0.995 32.837 31.823 0.031 0.000 0.988 55 V HN 0.184 nan 8.190 nan 0.000 0.478 56 N N 4.814 123.549 118.700 0.059 0.000 2.402 56 N HA 0.304 5.048 4.740 0.006 0.000 0.252 56 N C -0.733 174.831 175.510 0.089 0.000 1.118 56 N CA -0.045 53.039 53.050 0.057 0.000 0.945 56 N CB 0.156 38.666 38.487 0.038 0.000 1.147 56 N HN 0.603 nan 8.380 nan 0.000 0.495 57 I N 2.532 123.157 120.570 0.091 0.000 2.336 57 I HA 0.295 4.468 4.170 0.006 0.000 0.292 57 I C 0.270 176.416 176.117 0.047 0.000 0.991 57 I CA -0.639 60.733 61.300 0.118 0.000 1.227 57 I CB 1.396 39.495 38.000 0.166 0.000 1.366 57 I HN 0.469 nan 8.210 nan 0.000 0.466 58 T N 2.543 117.099 114.554 0.003 0.000 2.907 58 T HA 0.624 4.978 4.350 0.006 0.000 0.292 58 T C -0.914 173.739 174.700 -0.078 0.000 1.043 58 T CA -0.734 61.334 62.100 -0.055 0.000 1.003 58 T CB 2.291 71.104 68.868 -0.091 0.000 1.084 58 T HN 0.290 nan 8.240 nan 0.000 0.483 59 F N 1.819 121.602 119.950 -0.278 0.000 2.520 59 F HA 0.621 5.152 4.527 0.006 0.000 0.322 59 F C -0.641 174.896 175.800 -0.438 0.000 1.103 59 F CA -0.643 57.206 58.000 -0.251 0.000 0.926 59 F CB 1.546 40.450 39.000 -0.160 0.000 1.154 59 F HN 0.711 nan 8.300 nan 0.000 0.453 60 H N 3.050 121.524 119.070 -0.994 0.000 2.759 60 H HA 0.217 4.777 4.556 0.006 0.000 0.354 60 H C -0.640 174.172 175.328 -0.860 0.000 1.074 60 H CA -0.852 54.807 56.048 -0.649 0.000 1.226 60 H CB 1.940 31.481 29.762 -0.369 0.000 1.648 60 H HN 0.482 nan 8.280 nan 0.000 0.529 61 T N 2.961 117.386 114.554 -0.216 0.000 2.902 61 T HA 0.060 4.414 4.350 0.006 0.000 0.301 61 T C -0.534 174.214 174.700 0.080 0.000 1.012 61 T CA 0.675 62.781 62.100 0.010 0.000 1.151 61 T CB -0.235 68.723 68.868 0.149 0.000 0.946 61 T HN 0.385 nan 8.240 nan 0.000 0.542 62 Y N 2.268 122.520 120.300 -0.079 0.000 2.390 62 Y HA 0.358 4.911 4.550 0.005 0.000 0.324 62 Y C -1.726 174.160 175.900 -0.023 0.000 1.151 62 Y CA -1.648 56.414 58.100 -0.064 0.000 1.053 62 Y CB 1.633 40.031 38.460 -0.103 0.000 1.277 62 Y HN 0.562 nan 8.280 nan 0.000 0.432 63 D N 4.631 124.754 120.400 -0.462 0.000 2.425 63 D HA 0.258 4.902 4.640 0.006 0.000 0.240 63 D C 0.822 176.707 176.300 -0.691 0.000 1.080 63 D CA -0.239 53.507 54.000 -0.423 0.000 0.836 63 D CB 1.974 42.659 40.800 -0.192 0.000 1.125 63 D HN 0.502 nan 8.370 nan 0.000 0.525 64 V N 2.096 121.666 119.914 -0.573 0.000 3.241 64 V HA -0.083 4.041 4.120 0.006 0.000 0.269 64 V C 1.599 177.542 176.094 -0.252 0.000 1.151 64 V CA 1.890 63.912 62.300 -0.463 0.000 1.158 64 V CB -1.383 30.324 31.823 -0.192 0.000 0.764 64 V HN 0.662 nan 8.190 nan 0.000 0.508 65 T N -0.649 113.784 114.554 -0.203 0.000 3.129 65 T HA 0.198 4.551 4.350 0.006 0.000 0.251 65 T C 0.691 175.325 174.700 -0.109 0.000 1.117 65 T CA 0.463 62.489 62.100 -0.124 0.000 1.034 65 T CB -0.710 68.106 68.868 -0.086 0.000 0.968 65 T HN 0.864 nan 8.240 nan 0.000 0.526 66 V N -0.548 119.285 119.914 -0.135 0.000 3.051 66 V HA 0.474 4.597 4.120 0.006 0.000 0.306 66 V C -2.439 173.626 176.094 -0.049 0.000 1.083 66 V CA -2.300 59.953 62.300 -0.078 0.000 1.104 66 V CB -0.264 31.521 31.823 -0.063 0.000 1.027 66 V HN 0.038 nan 8.190 nan 0.000 0.483 67 P HA 0.115 nan 4.420 nan 0.000 0.270 67 P C 0.857 178.157 177.300 -0.001 0.000 1.223 67 P CA -0.066 63.021 63.100 -0.021 0.000 0.785 67 P CB 0.768 32.458 31.700 -0.016 0.000 0.923 68 V N 1.961 121.872 119.914 -0.006 0.000 2.392 68 V HA -0.297 3.827 4.120 0.006 0.000 0.249 68 V C 2.090 178.197 176.094 0.021 0.000 1.059 68 V CA 2.723 65.029 62.300 0.010 0.000 1.051 68 V CB -1.361 30.456 31.823 -0.010 0.000 0.658 68 V HN 0.673 nan 8.190 nan 0.000 0.455 69 A N -0.797 122.029 122.820 0.010 0.000 1.940 69 A HA -0.265 4.059 4.320 0.006 0.000 0.219 69 A C 2.095 179.699 177.584 0.032 0.000 1.176 69 A CA 2.051 54.098 52.037 0.015 0.000 0.631 69 A CB -0.546 18.457 19.000 0.005 0.000 0.814 69 A HN 0.705 nan 8.150 nan 0.000 0.446 70 E N -0.331 119.891 120.200 0.037 0.000 2.106 70 E HA -0.093 4.261 4.350 0.006 0.000 0.192 70 E C 2.290 178.943 176.600 0.087 0.000 0.984 70 E CA 1.129 57.559 56.400 0.052 0.000 0.806 70 E CB -0.124 29.604 29.700 0.046 0.000 0.750 70 E HN 0.593 nan 8.360 nan 0.000 0.458 71 S N 1.016 116.790 115.700 0.123 0.000 2.368 71 S HA -0.131 4.342 4.470 0.006 0.000 0.225 71 S C 1.772 176.410 174.600 0.062 0.000 1.030 71 S CA 1.003 59.294 58.200 0.151 0.000 0.999 71 S CB -0.064 63.257 63.200 0.200 0.000 0.844 71 S HN 0.184 nan 8.310 nan 0.000 0.459 72 K N 1.270 121.721 120.400 0.086 0.000 2.063 72 K HA -0.152 4.172 4.320 0.006 0.000 0.208 72 K C 2.236 178.908 176.600 0.119 0.000 1.048 72 K CA 1.252 57.633 56.287 0.156 0.000 0.928 72 K CB -0.161 32.402 32.500 0.105 0.000 0.713 72 K HN 0.254 nan 8.250 nan 0.000 0.442 73 K N 1.057 121.487 120.400 0.050 0.000 2.026 73 K HA -0.184 4.140 4.320 0.006 0.000 0.208 73 K C 2.179 178.739 176.600 -0.066 0.000 1.048 73 K CA 1.146 57.437 56.287 0.008 0.000 0.929 73 K CB -0.103 32.403 32.500 0.010 0.000 0.713 73 K HN 0.010 nan 8.250 nan 0.000 0.439 74 L N 1.513 122.680 121.223 -0.094 0.000 2.027 74 L HA -0.096 4.248 4.340 0.006 0.000 0.206 74 L C 1.998 178.686 176.870 -0.303 0.000 1.074 74 L CA 1.499 56.216 54.840 -0.206 0.000 0.745 74 L CB -0.439 41.486 42.059 -0.223 0.000 0.898 74 L HN 0.228 nan 8.230 nan 0.000 0.433 75 L N -0.427 120.628 121.223 -0.280 0.000 2.083 75 L HA -0.228 4.115 4.340 0.006 0.000 0.209 75 L C 2.601 179.111 176.870 -0.601 0.000 1.083 75 L CA 1.599 56.227 54.840 -0.353 0.000 0.752 75 L CB -0.598 41.331 42.059 -0.218 0.000 0.899 75 L HN 0.322 nan 8.230 nan 0.000 0.433 76 K N 1.033 121.040 120.400 -0.654 0.000 2.032 76 K HA -0.274 4.050 4.320 0.006 0.000 0.209 76 K C 2.162 178.554 176.600 -0.345 0.000 1.048 76 K CA 1.855 57.733 56.287 -0.681 0.000 0.927 76 K CB -0.084 32.331 32.500 -0.142 0.000 0.712 76 K HN 0.055 nan 8.250 nan 0.000 0.441 77 K N 0.335 120.590 120.400 -0.241 0.000 2.057 77 K HA -0.090 4.233 4.320 0.006 0.000 0.207 77 K C 1.956 178.447 176.600 -0.181 0.000 1.049 77 K CA 1.683 57.869 56.287 -0.168 0.000 0.931 77 K CB -0.131 32.281 32.500 -0.148 0.000 0.714 77 K HN 0.211 nan 8.250 nan 0.000 0.440 78 I N 0.095 120.506 120.570 -0.266 0.000 2.179 78 I HA -0.244 3.929 4.170 0.006 0.000 0.242 78 I C 1.877 177.852 176.117 -0.237 0.000 1.088 78 I CA 1.212 62.349 61.300 -0.271 0.000 1.357 78 I CB -0.272 37.501 38.000 -0.378 0.000 1.051 78 I HN 0.101 nan 8.210 nan 0.000 0.409 79 F N 1.059 120.784 119.950 -0.375 0.000 2.171 79 F HA -0.255 4.276 4.527 0.007 0.000 0.300 79 F C 2.231 177.925 175.800 -0.176 0.000 1.090 79 F CA 1.933 59.757 58.000 -0.294 0.000 1.293 79 F CB -0.478 38.252 39.000 -0.449 0.000 1.013 79 F HN 0.122 nan 8.300 nan 0.000 0.486 80 D N -0.331 120.066 120.400 -0.006 0.000 2.097 80 D HA -0.182 4.462 4.640 0.006 0.000 0.195 80 D C 2.119 178.414 176.300 -0.010 0.000 0.989 80 D CA 1.502 55.501 54.000 -0.000 0.000 0.827 80 D CB -0.104 40.683 40.800 -0.022 0.000 0.966 80 D HN 0.296 nan 8.370 nan 0.000 0.456 81 Q N -0.629 119.148 119.800 -0.038 0.000 2.050 81 Q HA -0.070 4.273 4.340 0.006 0.000 0.202 81 Q C 2.349 178.329 176.000 -0.033 0.000 0.980 81 Q CA 0.954 56.739 55.803 -0.031 0.000 0.840 81 Q CB -0.014 28.705 28.738 -0.033 0.000 0.898 81 Q HN 0.378 nan 8.270 nan 0.000 0.424 82 L N -0.392 120.790 121.223 -0.068 0.000 2.375 82 L HA -0.000 4.343 4.340 0.006 0.000 0.215 82 L C 0.988 177.835 176.870 -0.039 0.000 1.108 82 L CA 0.413 55.209 54.840 -0.074 0.000 0.830 82 L CB 0.025 41.994 42.059 -0.150 0.000 0.959 82 L HN 0.213 nan 8.230 nan 0.000 0.457 83 K N -1.082 119.313 120.400 -0.008 0.000 5.503 83 K HA -0.222 4.102 4.320 0.006 0.000 0.447 83 K C 0.574 177.236 176.600 0.103 0.000 0.396 83 K CA 1.890 58.212 56.287 0.058 0.000 1.904 83 K CB -1.585 30.946 32.500 0.052 0.000 0.786 83 K HN 0.528 nan 8.250 nan 0.000 0.639 84 T N -1.084 113.486 114.554 0.027 0.000 2.906 84 T HA 0.696 5.050 4.350 0.006 0.000 0.295 84 T C -0.456 174.179 174.700 -0.108 0.000 1.061 84 T CA -0.874 61.268 62.100 0.070 0.000 1.000 84 T CB 2.766 71.697 68.868 0.106 0.000 1.103 84 T HN -0.003 nan 8.240 nan 0.000 0.486 85 V N 2.014 121.901 119.914 -0.045 0.000 2.638 85 V HA 0.380 4.504 4.120 0.006 0.000 0.306 85 V C 0.003 176.324 176.094 0.377 0.000 1.052 85 V CA -0.707 61.574 62.300 -0.033 0.000 0.885 85 V CB 1.998 33.520 31.823 -0.502 0.000 0.999 85 V HN 1.049 nan 8.190 nan 0.000 0.424 86 D N 2.967 123.512 120.400 0.243 0.000 2.259 86 D HA 0.249 4.892 4.640 0.006 0.000 0.216 86 D C 0.217 176.654 176.300 0.229 0.000 0.961 86 D CA 1.343 55.453 54.000 0.184 0.000 0.878 86 D CB 1.064 41.921 40.800 0.096 0.000 1.009 86 D HN 0.391 nan 8.370 nan 0.000 0.490 87 I N 1.058 121.813 120.570 0.308 0.000 2.656 87 I HA 0.217 4.390 4.170 0.006 0.000 0.292 87 I C -1.330 174.976 176.117 0.316 0.000 1.144 87 I CA -0.989 60.489 61.300 0.297 0.000 1.038 87 I CB 3.051 41.155 38.000 0.173 0.000 1.244 87 I HN -0.197 nan 8.210 nan 0.000 0.420 88 L N 7.438 128.874 121.223 0.356 0.000 2.313 88 L HA 0.643 4.986 4.340 0.006 0.000 0.283 88 L C -1.065 175.861 176.870 0.092 0.000 1.013 88 L CA -0.052 54.894 54.840 0.176 0.000 0.816 88 L CB 1.269 43.418 42.059 0.150 0.000 1.236 88 L HN 0.411 nan 8.230 nan 0.000 0.419 89 I N 5.184 125.765 120.570 0.019 0.000 2.355 89 I HA 0.361 4.534 4.170 0.006 0.000 0.288 89 I C -0.427 175.731 176.117 0.068 0.000 0.999 89 I CA -0.475 60.780 61.300 -0.075 0.000 1.163 89 I CB 1.029 38.700 38.000 -0.548 0.000 1.316 89 I HN 0.542 nan 8.210 nan 0.000 0.454 90 N N 5.470 124.236 118.700 0.112 0.000 2.500 90 N HA 0.255 4.999 4.740 0.006 0.000 0.236 90 N C 0.689 176.330 175.510 0.218 0.000 1.022 90 N CA -0.017 53.139 53.050 0.176 0.000 0.935 90 N CB 1.941 40.517 38.487 0.149 0.000 1.147 90 N HN 0.873 nan 8.380 nan 0.000 0.512 91 G N 0.060 109.051 108.800 0.319 0.000 3.192 91 G HA2 0.208 4.171 3.960 0.006 0.000 0.239 91 G HA3 0.208 4.171 3.960 0.006 0.000 0.239 91 G C 0.495 175.545 174.900 0.250 0.000 1.084 91 G CA -0.110 45.210 45.100 0.366 0.000 0.784 91 G HN 0.590 nan 8.290 nan 0.000 0.540 92 A N 0.213 123.146 122.820 0.188 0.000 2.477 92 A HA 0.675 4.999 4.320 0.006 0.000 0.246 92 A C 0.598 178.245 177.584 0.106 0.000 1.078 92 A CA 0.587 52.700 52.037 0.127 0.000 0.770 92 A CB 0.391 19.444 19.000 0.088 0.000 1.011 92 A HN 1.032 nan 8.150 nan 0.000 0.494 93 G N 0.511 109.369 108.800 0.098 0.000 2.703 93 G HA2 0.594 4.557 3.960 0.006 0.000 0.294 93 G HA3 0.594 4.557 3.960 0.006 0.000 0.294 93 G C -0.921 174.040 174.900 0.102 0.000 1.451 93 G CA -0.166 44.998 45.100 0.106 0.000 0.869 93 G HN 1.450 nan 8.290 nan 0.000 0.516 94 I N -1.479 119.166 120.570 0.125 0.000 2.934 94 I HA 0.893 5.067 4.170 0.006 0.000 0.306 94 I C -1.498 174.699 176.117 0.133 0.000 1.110 94 I CA -1.553 59.802 61.300 0.092 0.000 1.019 94 I CB 2.541 40.581 38.000 0.066 0.000 1.227 94 I HN 0.461 nan 8.210 nan 0.000 0.434 95 L N 3.869 125.067 121.223 -0.042 0.000 2.427 95 L HA 0.663 5.007 4.340 0.006 0.000 0.264 95 L C -1.598 175.199 176.870 -0.122 0.000 0.989 95 L CA 0.340 55.021 54.840 -0.265 0.000 0.865 95 L CB 0.900 42.501 42.059 -0.763 0.000 1.209 95 L HN 0.775 nan 8.230 nan 0.000 0.430 96 D N 2.526 122.926 120.400 0.001 0.000 2.349 96 D HA 0.150 4.793 4.640 0.006 0.000 0.224 96 D C -0.420 175.952 176.300 0.119 0.000 1.323 96 D CA -0.093 53.939 54.000 0.052 0.000 0.917 96 D CB 0.874 41.706 40.800 0.053 0.000 1.524 96 D HN 0.456 nan 8.370 nan 0.000 0.505 97 D N 0.342 120.833 120.400 0.152 0.000 2.352 97 D HA 0.043 4.686 4.640 0.006 0.000 0.232 97 D C 1.316 177.842 176.300 0.376 0.000 1.055 97 D CA 0.444 54.604 54.000 0.267 0.000 0.891 97 D CB 0.043 41.038 40.800 0.325 0.000 0.897 97 D HN 0.588 nan 8.370 nan 0.000 0.529 98 H N -0.533 118.632 119.070 0.158 0.000 2.547 98 H HA 0.141 4.700 4.556 0.005 0.000 0.272 98 H C 0.377 175.769 175.328 0.108 0.000 0.989 98 H CA 0.324 56.441 56.048 0.116 0.000 1.214 98 H CB 0.523 30.330 29.762 0.076 0.000 1.389 98 H HN 0.072 nan 8.280 nan 0.000 0.577 99 Q N 1.088 121.025 119.800 0.229 0.000 2.706 99 Q HA 0.166 4.509 4.340 0.006 0.000 0.250 99 Q C 0.580 176.667 176.000 0.145 0.000 1.120 99 Q CA -0.265 55.630 55.803 0.154 0.000 0.972 99 Q CB 1.111 29.920 28.738 0.119 0.000 1.173 99 Q HN 0.466 nan 8.270 nan 0.000 0.522 100 I N 0.124 120.787 120.570 0.156 0.000 2.142 100 I HA -0.299 3.874 4.170 0.006 0.000 0.240 100 I C 1.648 177.824 176.117 0.098 0.000 1.078 100 I CA 1.313 62.700 61.300 0.144 0.000 1.343 100 I CB 0.200 38.301 38.000 0.168 0.000 1.046 100 I HN 0.435 nan 8.210 nan 0.000 0.405 101 E N 0.410 120.658 120.200 0.080 0.000 2.077 101 E HA -0.221 4.133 4.350 0.006 0.000 0.193 101 E C 2.236 178.861 176.600 0.043 0.000 0.989 101 E CA 1.100 57.531 56.400 0.052 0.000 0.800 101 E CB -0.185 29.538 29.700 0.038 0.000 0.746 101 E HN 0.245 nan 8.360 nan 0.000 0.452 102 R N -0.219 120.312 120.500 0.051 0.000 2.090 102 R HA -0.063 4.281 4.340 0.006 0.000 0.228 102 R C 1.934 178.264 176.300 0.051 0.000 1.110 102 R CA 1.543 57.667 56.100 0.041 0.000 0.973 102 R CB -0.172 30.154 30.300 0.043 0.000 0.869 102 R HN 0.137 nan 8.270 nan 0.000 0.440 103 T N 1.287 115.886 114.554 0.075 0.000 2.684 103 T HA -0.144 4.209 4.350 0.006 0.000 0.267 103 T C 1.766 176.507 174.700 0.069 0.000 1.036 103 T CA 1.683 63.836 62.100 0.089 0.000 1.148 103 T CB -0.120 68.820 68.868 0.120 0.000 0.863 103 T HN 0.202 nan 8.240 nan 0.000 0.436 104 I N 1.116 121.727 120.570 0.068 0.000 2.252 104 I HA -0.142 4.032 4.170 0.006 0.000 0.245 104 I C 2.900 179.042 176.117 0.041 0.000 1.102 104 I CA 1.028 62.377 61.300 0.082 0.000 1.385 104 I CB -0.474 37.577 38.000 0.085 0.000 1.064 104 I HN 0.184 nan 8.210 nan 0.000 0.414 105 A N 0.947 123.770 122.820 0.004 0.000 1.902 105 A HA -0.159 4.165 4.320 0.006 0.000 0.217 105 A C 2.289 179.854 177.584 -0.033 0.000 1.181 105 A CA 1.591 53.606 52.037 -0.037 0.000 0.623 105 A CB -0.677 18.304 19.000 -0.033 0.000 0.818 105 A HN 0.383 nan 8.150 nan 0.000 0.443 106 I N -0.650 119.919 120.570 -0.001 0.000 2.296 106 I HA -0.137 4.037 4.170 0.006 0.000 0.242 106 I C 1.887 178.017 176.117 0.022 0.000 1.087 106 I CA 0.999 62.300 61.300 0.001 0.000 1.393 106 I CB -0.330 37.680 38.000 0.017 0.000 1.093 106 I HN 0.228 nan 8.210 nan 0.000 0.421 107 N N 0.189 118.913 118.700 0.041 0.000 2.354 107 N HA -0.081 4.663 4.740 0.006 0.000 0.179 107 N C 1.346 176.908 175.510 0.087 0.000 1.021 107 N CA 1.225 54.295 53.050 0.033 0.000 0.887 107 N CB 0.032 38.500 38.487 -0.032 0.000 0.974 107 N HN 0.399 nan 8.380 nan 0.000 0.437 108 F N 0.046 119.936 119.950 -0.099 0.000 2.444 108 F HA 0.058 4.588 4.527 0.004 0.000 0.263 108 F C 1.790 177.492 175.800 -0.163 0.000 0.912 108 F CA 0.110 58.029 58.000 -0.134 0.000 1.122 108 F CB -0.171 38.755 39.000 -0.122 0.000 1.246 108 F HN -0.164 nan 8.300 nan 0.000 0.752 109 T N 0.454 114.839 114.554 -0.283 0.000 2.684 109 T HA -0.148 4.205 4.350 0.006 0.000 0.267 109 T C 1.910 176.471 174.700 -0.231 0.000 1.036 109 T CA 1.523 63.371 62.100 -0.420 0.000 1.148 109 T CB -1.161 67.514 68.868 -0.322 0.000 0.863 109 T HN 0.514 nan 8.240 nan 0.000 0.436 110 G N 1.140 109.866 108.800 -0.123 0.000 2.418 110 G HA2 -0.146 3.817 3.960 0.006 0.000 0.217 110 G HA3 -0.146 3.817 3.960 0.006 0.000 0.217 110 G C 1.535 176.414 174.900 -0.035 0.000 1.158 110 G CA 0.715 45.769 45.100 -0.076 0.000 0.771 110 G HN 0.482 nan 8.290 nan 0.000 0.545 111 L N 0.476 121.686 121.223 -0.021 0.000 2.017 111 L HA -0.060 4.284 4.340 0.006 0.000 0.208 111 L C 2.906 179.753 176.870 -0.039 0.000 1.073 111 L CA 1.088 55.942 54.840 0.023 0.000 0.745 111 L CB -0.217 41.877 42.059 0.058 0.000 0.894 111 L HN 0.102 nan 8.230 nan 0.000 0.432 112 V N 0.553 120.323 119.914 -0.240 0.000 2.332 112 V HA -0.294 3.829 4.120 0.006 0.000 0.248 112 V C 2.293 178.303 176.094 -0.140 0.000 1.055 112 V CA 2.037 64.073 62.300 -0.440 0.000 1.038 112 V CB -0.882 30.521 31.823 -0.700 0.000 0.651 112 V HN 0.535 nan 8.190 nan 0.000 0.450 113 N N -0.069 118.566 118.700 -0.108 0.000 2.171 113 N HA -0.110 4.634 4.740 0.006 0.000 0.184 113 N C 1.937 177.470 175.510 0.038 0.000 1.021 113 N CA 1.829 54.856 53.050 -0.037 0.000 0.854 113 N CB -0.552 37.904 38.487 -0.050 0.000 0.994 113 N HN 0.456 nan 8.380 nan 0.000 0.426 114 T N 0.331 114.932 114.554 0.079 0.000 2.746 114 T HA -0.085 4.269 4.350 0.006 0.000 0.267 114 T C 1.890 176.648 174.700 0.096 0.000 1.039 114 T CA 1.524 63.699 62.100 0.125 0.000 1.142 114 T CB -0.525 68.451 68.868 0.181 0.000 0.866 114 T HN 0.279 nan 8.240 nan 0.000 0.444 115 T N 1.940 116.571 114.554 0.129 0.000 2.684 115 T HA -0.130 4.223 4.350 0.006 0.000 0.267 115 T C 2.305 177.090 174.700 0.141 0.000 1.036 115 T CA 1.747 63.955 62.100 0.181 0.000 1.148 115 T CB -0.772 68.302 68.868 0.343 0.000 0.863 115 T HN 0.403 nan 8.240 nan 0.000 0.436 116 T N 1.952 116.577 114.554 0.119 0.000 2.720 116 T HA -0.059 4.294 4.350 0.006 0.000 0.268 116 T C 2.368 177.074 174.700 0.010 0.000 1.037 116 T CA 1.215 63.357 62.100 0.069 0.000 1.144 116 T CB -0.563 68.331 68.868 0.043 0.000 0.864 116 T HN 0.442 nan 8.240 nan 0.000 0.444 117 A N 1.011 123.841 122.820 0.017 0.000 1.877 117 A HA 0.017 4.340 4.320 0.006 0.000 0.216 117 A C 2.295 179.866 177.584 -0.023 0.000 1.186 117 A CA 1.230 53.267 52.037 0.001 0.000 0.620 117 A CB -0.818 18.215 19.000 0.056 0.000 0.822 117 A HN 0.526 nan 8.150 nan 0.000 0.443 118 I N -0.337 120.233 120.570 -0.001 0.000 2.614 118 I HA -0.149 4.025 4.170 0.006 0.000 0.258 118 I C 1.793 177.835 176.117 -0.125 0.000 1.189 118 I CA 0.568 61.832 61.300 -0.060 0.000 1.462 118 I CB 0.013 37.890 38.000 -0.205 0.000 1.092 118 I HN 0.212 nan 8.210 nan 0.000 0.442 119 L N 0.367 121.564 121.223 -0.043 0.000 2.261 119 L HA -0.247 4.097 4.340 0.006 0.000 0.216 119 L C 1.814 178.563 176.870 -0.202 0.000 1.114 119 L CA 1.674 56.506 54.840 -0.013 0.000 0.777 119 L CB -1.345 40.731 42.059 0.029 0.000 0.910 119 L HN 0.289 nan 8.230 nan 0.000 0.440 120 D N -0.380 119.738 120.400 -0.470 0.000 2.182 120 D HA -0.188 4.455 4.640 0.006 0.000 0.201 120 D C 1.909 177.645 176.300 -0.940 0.000 0.986 120 D CA 1.339 54.868 54.000 -0.785 0.000 0.847 120 D CB -0.052 40.045 40.800 -1.172 0.000 0.942 120 D HN 0.347 nan 8.370 nan 0.000 0.467 121 F N -2.400 117.317 119.950 -0.389 0.000 2.714 121 F HA 0.150 4.682 4.527 0.007 0.000 0.294 121 F C 1.614 177.279 175.800 -0.226 0.000 1.120 121 F CA -0.337 57.311 58.000 -0.587 0.000 1.398 121 F CB 0.149 38.197 39.000 -1.586 0.000 1.120 121 F HN -0.027 nan 8.300 nan 0.000 0.589 122 W N 0.115 121.336 121.300 -0.132 0.000 2.792 122 W HA 0.181 4.844 4.660 0.004 0.000 0.262 122 W C 0.520 177.023 176.519 -0.027 0.000 1.212 122 W CA -0.106 57.236 57.345 -0.007 0.000 1.433 122 W CB -0.484 29.016 29.460 0.067 0.000 1.004 122 W HN -0.294 nan 8.180 nan 0.000 0.608 123 D N 2.131 122.621 120.400 0.151 0.000 2.472 123 D HA -0.071 4.573 4.640 0.006 0.000 0.248 123 D C 1.493 177.816 176.300 0.039 0.000 1.174 123 D CA 0.608 54.648 54.000 0.067 0.000 0.883 123 D CB 1.061 41.865 40.800 0.005 0.000 1.149 123 D HN 0.244 nan 8.370 nan 0.000 0.488 124 K N 3.579 123.995 120.400 0.026 0.000 2.283 124 K HA -0.117 4.207 4.320 0.006 0.000 0.202 124 K C 1.374 177.976 176.600 0.004 0.000 1.048 124 K CA 0.694 56.989 56.287 0.014 0.000 0.948 124 K CB 0.090 32.591 32.500 0.001 0.000 0.742 124 K HN 0.285 nan 8.250 nan 0.000 0.458 125 R N 1.018 121.517 120.500 -0.002 0.000 2.280 125 R HA 0.040 4.383 4.340 0.006 0.000 0.207 125 R C 1.130 177.421 176.300 -0.015 0.000 1.043 125 R CA 0.840 56.935 56.100 -0.009 0.000 1.006 125 R CB 0.034 30.326 30.300 -0.012 0.000 0.885 125 R HN 0.204 nan 8.270 nan 0.000 0.467 126 K N -0.540 119.848 120.400 -0.019 0.000 2.399 126 K HA 0.157 4.480 4.320 0.006 0.000 0.204 126 K C 0.471 177.062 176.600 -0.014 0.000 1.023 126 K CA 0.390 56.658 56.287 -0.031 0.000 1.127 126 K CB 1.383 33.843 32.500 -0.068 0.000 0.856 126 K HN 0.284 nan 8.250 nan 0.000 0.514 127 G N 0.877 109.679 108.800 0.003 0.000 2.175 127 G HA2 -0.231 3.733 3.960 0.006 0.000 0.244 127 G HA3 -0.231 3.733 3.960 0.006 0.000 0.244 127 G C 0.398 175.323 174.900 0.041 0.000 0.982 127 G CA -0.206 44.904 45.100 0.018 0.000 0.641 127 G HN 0.480 nan 8.290 nan 0.000 0.527 128 G N -0.076 108.755 108.800 0.052 0.000 2.562 128 G HA2 0.630 4.593 3.960 0.006 0.000 0.275 128 G HA3 0.630 4.593 3.960 0.006 0.000 0.275 128 G C -0.613 174.345 174.900 0.096 0.000 1.196 128 G CA -0.283 44.882 45.100 0.108 0.000 0.908 128 G HN 0.152 nan 8.290 nan 0.000 0.524 129 P HA 0.188 nan 4.420 nan 0.000 0.261 129 P C 0.952 178.213 177.300 -0.066 0.000 1.268 129 P CA 0.868 63.996 63.100 0.046 0.000 0.833 129 P CB 0.280 32.035 31.700 0.091 0.000 1.231 130 G N -0.643 108.097 108.800 -0.101 0.000 2.782 130 G HA2 0.201 4.164 3.960 0.006 0.000 0.228 130 G HA3 0.201 4.164 3.960 0.006 0.000 0.228 130 G C -0.223 174.152 174.900 -0.875 0.000 1.372 130 G CA -0.616 44.306 45.100 -0.297 0.000 0.862 130 G HN 0.639 nan 8.290 nan 0.000 0.547 131 G N -1.869 106.338 108.800 -0.989 0.000 2.427 131 G HA2 0.675 4.639 3.960 0.006 0.000 0.306 131 G HA3 0.675 4.639 3.960 0.006 0.000 0.306 131 G C -1.566 172.833 174.900 -0.835 0.000 1.280 131 G CA -0.183 43.928 45.100 -1.648 0.000 0.837 131 G HN 1.373 nan 8.290 nan 0.000 0.482 132 I N 0.395 120.586 120.570 -0.632 0.000 2.569 132 I HA 0.493 4.667 4.170 0.006 0.000 0.290 132 I C -0.805 175.336 176.117 0.039 0.000 1.088 132 I CA -0.613 60.593 61.300 -0.158 0.000 1.047 132 I CB 2.357 40.343 38.000 -0.023 0.000 1.237 132 I HN 0.264 nan 8.210 nan 0.000 0.421 133 I N 5.028 125.581 120.570 -0.027 0.000 2.406 133 I HA 0.592 4.766 4.170 0.006 0.000 0.290 133 I C -0.064 175.839 176.117 -0.356 0.000 0.999 133 I CA -0.615 60.672 61.300 -0.023 0.000 1.124 133 I CB 2.000 40.050 38.000 0.083 0.000 1.289 133 I HN 0.613 nan 8.210 nan 0.000 0.441 134 A N 5.995 128.636 122.820 -0.298 0.000 2.256 134 A HA 0.576 4.899 4.320 0.006 0.000 0.317 134 A C -0.685 176.842 177.584 -0.095 0.000 1.318 134 A CA -0.640 51.165 52.037 -0.386 0.000 0.894 134 A CB 0.210 19.159 19.000 -0.085 0.000 1.165 134 A HN 0.667 nan 8.150 nan 0.000 0.525 135 N N 2.167 120.824 118.700 -0.072 0.000 2.425 135 N HA 0.340 5.083 4.740 0.006 0.000 0.268 135 N C -0.575 174.946 175.510 0.019 0.000 0.991 135 N CA -0.209 52.855 53.050 0.024 0.000 0.931 135 N CB 1.414 39.933 38.487 0.052 0.000 1.130 135 N HN 0.595 nan 8.380 nan 0.000 0.493 136 I N 2.625 123.232 120.570 0.062 0.000 2.329 136 I HA 0.091 4.264 4.170 0.006 0.000 0.295 136 I C 0.823 176.950 176.117 0.017 0.000 1.109 136 I CA -0.340 60.983 61.300 0.038 0.000 1.297 136 I CB -0.167 37.925 38.000 0.155 0.000 1.433 136 I HN 0.415 nan 8.210 nan 0.000 0.509 137 C N 3.334 122.615 119.300 -0.032 0.000 2.576 137 C HA 0.609 5.072 4.460 0.006 0.000 0.085 137 C C 0.889 175.806 174.990 -0.122 0.000 2.426 137 C CA -0.086 58.884 59.018 -0.080 0.000 1.639 137 C CB 0.823 28.516 27.740 -0.079 0.000 2.479 137 C HN 0.807 nan 8.230 nan 0.000 0.288 138 S N -1.368 114.209 115.700 -0.205 0.000 2.715 138 S HA 0.169 4.643 4.470 0.006 0.000 0.290 138 S C 0.115 174.426 174.600 -0.483 0.000 1.008 138 S CA 0.089 58.154 58.200 -0.224 0.000 0.850 138 S CB 0.373 63.488 63.200 -0.141 0.000 1.059 138 S HN 1.250 nan 8.310 nan 0.000 0.455 139 V N 1.870 121.511 119.914 -0.454 0.000 2.688 139 V HA -0.046 4.078 4.120 0.006 0.000 0.256 139 V C 2.395 178.239 176.094 -0.416 0.000 1.084 139 V CA 2.578 64.488 62.300 -0.651 0.000 1.103 139 V CB -2.206 29.510 31.823 -0.179 0.000 0.688 139 V HN 1.226 nan 8.190 nan 0.000 0.480 140 T N -1.732 112.699 114.554 -0.205 0.000 3.007 140 T HA 0.041 4.394 4.350 0.006 0.000 0.270 140 T C 1.831 176.476 174.700 -0.092 0.000 1.107 140 T CA 1.256 63.313 62.100 -0.071 0.000 1.118 140 T CB -0.672 68.224 68.868 0.046 0.000 0.889 140 T HN 0.667 nan 8.240 nan 0.000 0.506 141 G N -0.190 108.490 108.800 -0.201 0.000 2.650 141 G HA2 0.147 4.111 3.960 0.006 0.000 0.214 141 G HA3 0.147 4.111 3.960 0.006 0.000 0.214 141 G C 0.908 175.934 174.900 0.211 0.000 1.136 141 G CA 0.099 45.157 45.100 -0.069 0.000 0.789 141 G HN 0.504 nan 8.290 nan 0.000 0.536 142 F N 0.764 120.798 119.950 0.141 0.000 2.188 142 F HA 0.268 4.798 4.527 0.005 0.000 0.289 142 F C 0.535 176.380 175.800 0.075 0.000 1.082 142 F CA -0.472 57.626 58.000 0.163 0.000 1.282 142 F CB -0.629 38.461 39.000 0.150 0.000 1.060 142 F HN -0.012 nan 8.300 nan 0.000 0.493 143 N N -0.853 117.988 118.700 0.235 0.000 2.519 143 N HA 0.528 5.272 4.740 0.006 0.000 0.291 143 N C -0.936 174.637 175.510 0.105 0.000 1.107 143 N CA -0.253 52.883 53.050 0.144 0.000 0.904 143 N CB 1.910 40.482 38.487 0.141 0.000 1.500 143 N HN 0.125 nan 8.380 nan 0.000 0.510 144 A N 1.766 124.645 122.820 0.098 0.000 2.406 144 A HA 0.343 4.667 4.320 0.006 0.000 0.243 144 A C 0.171 177.821 177.584 0.110 0.000 1.082 144 A CA -0.146 51.947 52.037 0.094 0.000 0.786 144 A CB -0.029 19.029 19.000 0.096 0.000 1.029 144 A HN 0.737 nan 8.150 nan 0.000 0.495 145 I N 3.443 124.063 120.570 0.083 0.000 2.329 145 I HA 0.054 4.227 4.170 0.006 0.000 0.295 145 I C 1.508 177.633 176.117 0.015 0.000 1.109 145 I CA -0.146 61.167 61.300 0.021 0.000 1.297 145 I CB 0.177 38.197 38.000 0.033 0.000 1.433 145 I HN 0.887 nan 8.210 nan 0.000 0.509 146 H N 4.531 123.645 119.070 0.075 0.000 2.545 146 H HA -0.090 4.469 4.556 0.005 0.000 0.282 146 H C 1.006 176.396 175.328 0.102 0.000 1.020 146 H CA 0.646 56.733 56.048 0.064 0.000 1.243 146 H CB -0.081 29.710 29.762 0.049 0.000 1.377 146 H HN 0.580 nan 8.280 nan 0.000 0.581 147 Q N 1.380 121.134 119.800 -0.077 0.000 2.378 147 Q HA 0.038 4.382 4.340 0.006 0.000 0.205 147 Q C 1.120 177.227 176.000 0.178 0.000 0.954 147 Q CA 0.903 56.754 55.803 0.079 0.000 0.901 147 Q CB 0.559 29.299 28.738 0.003 0.000 0.981 147 Q HN 0.495 nan 8.270 nan 0.000 0.483 148 V N -2.822 117.185 119.914 0.155 0.000 2.326 148 V HA 0.334 4.457 4.120 0.006 0.000 0.254 148 V C -2.231 173.941 176.094 0.131 0.000 1.022 148 V CA -1.594 60.816 62.300 0.184 0.000 1.074 148 V CB 0.686 32.608 31.823 0.165 0.000 1.305 148 V HN -0.038 nan 8.190 nan 0.000 0.506 149 P HA -0.064 nan 4.420 nan 0.000 0.221 149 P C 1.527 178.766 177.300 -0.102 0.000 1.150 149 P CA 1.125 64.181 63.100 -0.073 0.000 0.800 149 P CB 0.586 32.125 31.700 -0.269 0.000 0.787 150 V N -0.641 119.221 119.914 -0.087 0.000 2.283 150 V HA -0.235 3.889 4.120 0.006 0.000 0.243 150 V C 2.661 178.769 176.094 0.023 0.000 1.039 150 V CA 1.596 63.866 62.300 -0.049 0.000 1.016 150 V CB -1.677 30.143 31.823 -0.004 0.000 0.650 150 V HN -0.041 nan 8.190 nan 0.000 0.449 151 Y N 1.758 122.039 120.300 -0.032 0.000 2.081 151 Y HA -0.322 4.232 4.550 0.007 0.000 0.280 151 Y C 2.783 178.646 175.900 -0.062 0.000 1.163 151 Y CA 2.249 60.322 58.100 -0.045 0.000 1.135 151 Y CB -0.444 37.977 38.460 -0.065 0.000 0.970 151 Y HN 0.203 nan 8.280 nan 0.000 0.498 152 S N 0.311 116.036 115.700 0.041 0.000 2.368 152 S HA -0.207 4.266 4.470 0.006 0.000 0.225 152 S C 2.232 176.747 174.600 -0.142 0.000 1.030 152 S CA 1.044 59.209 58.200 -0.058 0.000 0.999 152 S CB -0.842 62.387 63.200 0.049 0.000 0.844 152 S HN 0.660 nan 8.310 nan 0.000 0.459 153 A N 1.829 124.580 122.820 -0.116 0.000 1.933 153 A HA -0.104 4.219 4.320 0.006 0.000 0.218 153 A C 2.362 179.824 177.584 -0.203 0.000 1.175 153 A CA 1.923 53.881 52.037 -0.132 0.000 0.628 153 A CB -0.954 17.980 19.000 -0.111 0.000 0.814 153 A HN 0.625 nan 8.150 nan 0.000 0.444 154 S N -0.349 115.223 115.700 -0.213 0.000 2.399 154 S HA -0.149 4.325 4.470 0.006 0.000 0.231 154 S C 1.815 176.215 174.600 -0.334 0.000 1.022 154 S CA 1.369 59.423 58.200 -0.244 0.000 0.983 154 S CB -0.211 62.901 63.200 -0.147 0.000 0.803 154 S HN 0.451 nan 8.310 nan 0.000 0.480 155 K N 1.740 121.920 120.400 -0.367 0.000 2.116 155 K HA 0.295 4.619 4.320 0.006 0.000 0.203 155 K C 2.511 178.976 176.600 -0.225 0.000 1.052 155 K CA 1.079 57.170 56.287 -0.327 0.000 0.952 155 K CB -1.059 31.193 32.500 -0.414 0.000 0.729 155 K HN 0.489 nan 8.250 nan 0.000 0.446 156 A N 1.775 124.487 122.820 -0.180 0.000 1.940 156 A HA -0.128 4.195 4.320 0.006 0.000 0.219 156 A C 2.425 179.913 177.584 -0.160 0.000 1.176 156 A CA 2.097 54.086 52.037 -0.081 0.000 0.631 156 A CB -0.592 18.389 19.000 -0.032 0.000 0.814 156 A HN 0.285 nan 8.150 nan 0.000 0.446 157 A N -0.076 122.530 122.820 -0.357 0.000 1.883 157 A HA -0.058 4.265 4.320 0.006 0.000 0.217 157 A C 2.313 179.646 177.584 -0.417 0.000 1.186 157 A CA 2.455 54.114 52.037 -0.630 0.000 0.624 157 A CB -1.245 16.804 19.000 -1.585 0.000 0.822 157 A HN 1.171 nan 8.150 nan 0.000 0.444 158 V N -2.774 116.957 119.914 -0.304 0.000 2.719 158 V HA -0.075 4.048 4.120 0.006 0.000 0.252 158 V C 2.131 178.219 176.094 -0.010 0.000 1.065 158 V CA 1.545 63.813 62.300 -0.054 0.000 1.086 158 V CB -1.046 30.769 31.823 -0.013 0.000 0.700 158 V HN 0.183 nan 8.190 nan 0.000 0.467 159 V N 1.051 120.919 119.914 -0.077 0.000 2.287 159 V HA -0.267 3.856 4.120 0.006 0.000 0.248 159 V C 2.957 178.938 176.094 -0.189 0.000 1.053 159 V CA 2.693 64.929 62.300 -0.107 0.000 1.027 159 V CB -0.910 30.883 31.823 -0.050 0.000 0.646 159 V HN 0.717 nan 8.190 nan 0.000 0.447 160 S N -0.583 115.039 115.700 -0.129 0.000 2.348 160 S HA -0.246 4.227 4.470 0.006 0.000 0.221 160 S C 1.972 176.555 174.600 -0.028 0.000 1.033 160 S CA 2.011 60.150 58.200 -0.100 0.000 1.010 160 S CB -0.532 62.667 63.200 -0.002 0.000 0.891 160 S HN 0.519 nan 8.310 nan 0.000 0.442 161 F N 2.374 122.274 119.950 -0.084 0.000 2.091 161 F HA -0.114 4.415 4.527 0.003 0.000 0.299 161 F C 2.440 178.217 175.800 -0.039 0.000 1.103 161 F CA 2.259 60.251 58.000 -0.014 0.000 1.228 161 F CB -1.120 37.917 39.000 0.061 0.000 0.984 161 F HN 0.234 nan 8.300 nan 0.000 0.477 162 T N 0.110 114.628 114.554 -0.059 0.000 2.746 162 T HA -0.208 4.145 4.350 0.006 0.000 0.267 162 T C 1.693 176.264 174.700 -0.215 0.000 1.039 162 T CA 1.771 63.779 62.100 -0.154 0.000 1.142 162 T CB -0.660 68.171 68.868 -0.062 0.000 0.866 162 T HN 0.409 nan 8.240 nan 0.000 0.444 163 N N 0.777 119.334 118.700 -0.237 0.000 2.094 163 N HA -0.108 4.635 4.740 0.006 0.000 0.191 163 N C 2.077 177.464 175.510 -0.205 0.000 1.023 163 N CA 1.332 54.226 53.050 -0.259 0.000 0.857 163 N CB -0.123 38.134 38.487 -0.384 0.000 1.013 163 N HN 0.216 nan 8.380 nan 0.000 0.426 164 S N 0.846 116.420 115.700 -0.210 0.000 2.368 164 S HA 0.014 4.487 4.470 0.006 0.000 0.224 164 S C 1.990 176.450 174.600 -0.234 0.000 1.029 164 S CA 0.588 58.677 58.200 -0.186 0.000 0.988 164 S CB -0.200 62.906 63.200 -0.156 0.000 0.838 164 S HN 0.224 nan 8.310 nan 0.000 0.462 165 L N 1.277 122.284 121.223 -0.360 0.000 2.013 165 L HA -0.223 4.121 4.340 0.006 0.000 0.212 165 L C 2.800 179.567 176.870 -0.172 0.000 1.073 165 L CA 1.416 56.072 54.840 -0.307 0.000 0.753 165 L CB -0.747 41.101 42.059 -0.352 0.000 0.890 165 L HN 0.338 nan 8.230 nan 0.000 0.432 166 A N -0.047 122.682 122.820 -0.152 0.000 1.933 166 A HA -0.213 4.111 4.320 0.006 0.000 0.218 166 A C 2.269 179.802 177.584 -0.085 0.000 1.175 166 A CA 1.657 53.636 52.037 -0.097 0.000 0.628 166 A CB -0.339 18.609 19.000 -0.086 0.000 0.814 166 A HN 0.355 nan 8.150 nan 0.000 0.444 167 K N -0.550 119.792 120.400 -0.096 0.000 2.365 167 K HA 0.124 4.447 4.320 0.006 0.000 0.199 167 K C 1.261 177.822 176.600 -0.065 0.000 1.045 167 K CA 0.672 56.915 56.287 -0.074 0.000 0.962 167 K CB -0.169 32.288 32.500 -0.072 0.000 0.759 167 K HN 0.457 nan 8.250 nan 0.000 0.469 168 L N -0.035 121.142 121.223 -0.076 0.000 2.558 168 L HA 0.094 4.438 4.340 0.006 0.000 0.225 168 L C 2.220 179.060 176.870 -0.051 0.000 1.128 168 L CA -0.096 54.708 54.840 -0.061 0.000 0.868 168 L CB -0.215 41.802 42.059 -0.071 0.000 1.006 168 L HN 0.109 nan 8.230 nan 0.000 0.454 169 A N 1.343 124.130 122.820 -0.055 0.000 1.948 169 A HA -0.145 4.178 4.320 0.006 0.000 0.220 169 A C -0.162 177.398 177.584 -0.040 0.000 1.177 169 A CA 1.645 53.653 52.037 -0.048 0.000 0.636 169 A CB -1.596 17.375 19.000 -0.049 0.000 0.815 169 A HN 0.275 nan 8.150 nan 0.000 0.449 170 P HA -0.088 nan 4.420 nan 0.000 0.220 170 P C 1.153 178.438 177.300 -0.025 0.000 1.148 170 P CA 0.874 63.957 63.100 -0.029 0.000 0.803 170 P CB -0.027 31.657 31.700 -0.027 0.000 0.782 171 I N -1.530 119.026 120.570 -0.024 0.000 2.628 171 I HA -0.085 4.089 4.170 0.006 0.000 0.255 171 I C 2.023 178.131 176.117 -0.015 0.000 1.119 171 I CA 1.671 62.960 61.300 -0.018 0.000 1.448 171 I CB -0.709 37.281 38.000 -0.017 0.000 1.133 171 I HN 0.027 nan 8.210 nan 0.000 0.438 172 T N -2.531 112.014 114.554 -0.016 0.000 3.037 172 T HA 0.251 4.604 4.350 0.006 0.000 0.252 172 T C 1.665 176.360 174.700 -0.008 0.000 1.073 172 T CA 0.589 62.687 62.100 -0.004 0.000 1.091 172 T CB 0.528 69.399 68.868 0.005 0.000 0.935 172 T HN 0.454 nan 8.240 nan 0.000 0.488 173 G N 0.854 109.635 108.800 -0.031 0.000 2.179 173 G HA2 -0.216 3.748 3.960 0.006 0.000 0.260 173 G HA3 -0.216 3.748 3.960 0.006 0.000 0.260 173 G C 0.048 174.885 174.900 -0.106 0.000 0.977 173 G CA 0.024 45.088 45.100 -0.060 0.000 0.641 173 G HN 0.764 nan 8.290 nan 0.000 0.533 174 V N 2.580 122.445 119.914 -0.083 0.000 2.313 174 V HA 0.603 4.727 4.120 0.006 0.000 0.278 174 V C 0.884 176.934 176.094 -0.073 0.000 1.017 174 V CA -0.009 62.235 62.300 -0.093 0.000 0.823 174 V CB 0.956 32.807 31.823 0.047 0.000 1.010 174 V HN 0.653 nan 8.190 nan 0.000 0.443 175 T N 2.224 116.723 114.554 -0.092 0.000 2.874 175 T HA 0.883 5.237 4.350 0.006 0.000 0.281 175 T C -0.112 174.559 174.700 -0.049 0.000 0.994 175 T CA -0.207 61.867 62.100 -0.045 0.000 1.015 175 T CB 2.089 70.955 68.868 -0.003 0.000 1.028 175 T HN 1.157 nan 8.240 nan 0.000 0.523 176 A N 1.140 123.941 122.820 -0.033 0.000 2.604 176 A HA 0.750 5.074 4.320 0.006 0.000 0.295 176 A C -1.654 175.911 177.584 -0.031 0.000 1.067 176 A CA -1.248 50.712 52.037 -0.128 0.000 0.683 176 A CB 1.087 20.011 19.000 -0.126 0.000 1.281 176 A HN 1.277 nan 8.150 nan 0.000 0.407 177 Y N -0.998 119.324 120.300 0.036 0.000 2.609 177 Y HA 0.797 5.351 4.550 0.006 0.000 0.336 177 Y C -0.100 175.838 175.900 0.064 0.000 1.129 177 Y CA -0.779 57.344 58.100 0.038 0.000 1.040 177 Y CB 1.012 39.551 38.460 0.132 0.000 1.310 177 Y HN 0.973 nan 8.280 nan 0.000 0.460 178 S N 2.202 118.039 115.700 0.228 0.000 2.509 178 S HA 0.758 5.232 4.470 0.006 0.000 0.297 178 S C -0.993 173.765 174.600 0.264 0.000 1.118 178 S CA -0.679 57.612 58.200 0.151 0.000 1.074 178 S CB 1.310 64.548 63.200 0.065 0.000 1.038 178 S HN 0.584 nan 8.310 nan 0.000 0.498 179 I N 3.084 123.709 120.570 0.090 0.000 2.354 179 I HA 0.339 4.513 4.170 0.006 0.000 0.286 179 I C -0.536 175.540 176.117 -0.068 0.000 1.007 179 I CA -0.515 60.748 61.300 -0.062 0.000 1.167 179 I CB 0.922 38.588 38.000 -0.557 0.000 1.320 179 I HN 0.730 nan 8.210 nan 0.000 0.458 180 N N 8.208 126.917 118.700 0.015 0.000 2.776 180 N HA 0.327 5.070 4.740 0.006 0.000 0.245 180 N C -2.709 172.786 175.510 -0.025 0.000 1.121 180 N CA -1.245 51.778 53.050 -0.045 0.000 0.852 180 N CB 1.797 40.236 38.487 -0.080 0.000 1.142 180 N HN 0.189 nan 8.380 nan 0.000 0.514 181 P HA 0.086 nan 4.420 nan 0.000 0.271 181 P C 0.744 178.044 177.300 0.001 0.000 1.216 181 P CA -0.016 63.091 63.100 0.010 0.000 0.776 181 P CB 0.877 32.597 31.700 0.033 0.000 0.881 182 G N 2.543 111.363 108.800 0.033 0.000 2.516 182 G HA2 0.287 4.250 3.960 0.006 0.000 0.276 182 G HA3 0.287 4.250 3.960 0.006 0.000 0.276 182 G C -0.304 174.615 174.900 0.032 0.000 1.390 182 G CA -0.526 44.595 45.100 0.035 0.000 1.050 182 G HN 0.381 nan 8.290 nan 0.000 0.519 183 I N 0.799 121.391 120.570 0.037 0.000 2.587 183 I HA 0.184 4.357 4.170 0.006 0.000 0.284 183 I C 0.334 176.473 176.117 0.036 0.000 1.134 183 I CA 0.408 61.726 61.300 0.030 0.000 1.410 183 I CB -0.202 37.826 38.000 0.046 0.000 1.392 183 I HN 0.098 nan 8.210 nan 0.000 0.545 184 T N 7.120 121.685 114.554 0.019 0.000 2.848 184 T HA 0.376 4.730 4.350 0.006 0.000 0.285 184 T C 0.255 174.956 174.700 0.002 0.000 0.995 184 T CA -0.843 61.275 62.100 0.030 0.000 0.970 184 T CB 1.479 70.373 68.868 0.043 0.000 0.976 184 T HN 0.371 nan 8.240 nan 0.000 0.441 185 R N 2.924 123.446 120.500 0.037 0.000 2.351 185 R HA 0.408 4.751 4.340 0.006 0.000 0.321 185 R C 0.493 176.810 176.300 0.028 0.000 1.182 185 R CA -0.230 55.901 56.100 0.052 0.000 1.011 185 R CB -0.118 30.277 30.300 0.159 0.000 1.048 185 R HN 0.791 nan 8.270 nan 0.000 0.490 186 T N -0.938 113.517 114.554 -0.164 0.000 2.841 186 T HA 0.322 4.676 4.350 0.006 0.000 0.296 186 T C -2.357 172.162 174.700 -0.301 0.000 1.166 186 T CA -2.039 59.999 62.100 -0.103 0.000 1.007 186 T CB 2.371 71.209 68.868 -0.051 0.000 1.253 186 T HN 0.008 nan 8.240 nan 0.000 0.511 187 P HA -0.011 nan 4.420 nan 0.000 0.219 187 P C 1.710 178.977 177.300 -0.055 0.000 1.146 187 P CA 0.295 63.427 63.100 0.053 0.000 0.808 187 P CB -0.051 31.700 31.700 0.085 0.000 0.779 188 L N 0.114 121.270 121.223 -0.111 0.000 2.021 188 L HA -0.187 4.157 4.340 0.006 0.000 0.215 188 L C 1.887 178.636 176.870 -0.201 0.000 1.074 188 L CA 2.097 56.844 54.840 -0.155 0.000 0.760 188 L CB -0.832 41.122 42.059 -0.174 0.000 0.889 188 L HN -0.032 nan 8.230 nan 0.000 0.433 189 V N -6.229 113.541 119.914 -0.241 0.000 3.578 189 V HA 0.080 4.203 4.120 0.006 0.000 0.290 189 V C 1.882 178.075 176.094 0.165 0.000 1.376 189 V CA 0.399 62.652 62.300 -0.078 0.000 1.083 189 V CB -0.819 30.925 31.823 -0.132 0.000 0.911 189 V HN 0.477 nan 8.190 nan 0.000 0.433 190 H N 2.301 121.471 119.070 0.167 0.000 2.363 190 H HA 0.141 4.701 4.556 0.006 0.000 0.301 190 H C 1.213 176.590 175.328 0.081 0.000 1.074 190 H CA 1.508 57.620 56.048 0.106 0.000 1.354 190 H CB 0.326 30.124 29.762 0.060 0.000 1.397 190 H HN 0.630 nan 8.280 nan 0.000 0.516 191 T N -0.704 113.985 114.554 0.225 0.000 2.921 191 T HA 0.484 4.837 4.350 0.006 0.000 0.297 191 T C -0.963 173.843 174.700 0.176 0.000 1.013 191 T CA -0.907 61.243 62.100 0.083 0.000 0.990 191 T CB 1.310 70.204 68.868 0.043 0.000 1.023 191 T HN 0.243 nan 8.240 nan 0.000 0.447 192 F N 0.076 119.989 119.950 -0.061 0.000 2.713 192 F HA 0.675 5.206 4.527 0.006 0.000 0.311 192 F C -1.298 174.422 175.800 -0.133 0.000 1.141 192 F CA -1.369 56.569 58.000 -0.103 0.000 0.939 192 F CB 0.861 39.783 39.000 -0.130 0.000 1.325 192 F HN 0.406 nan 8.300 nan 0.000 0.453 193 N N 1.704 120.410 118.700 0.010 0.000 2.434 193 N HA 0.330 5.073 4.740 0.006 0.000 0.272 193 N C -0.644 174.851 175.510 -0.024 0.000 1.040 193 N CA -0.277 52.626 53.050 -0.245 0.000 0.956 193 N CB 1.786 39.816 38.487 -0.761 0.000 1.108 193 N HN 0.831 nan 8.380 nan 0.000 0.481 194 S N 1.125 116.823 115.700 -0.003 0.000 2.610 194 S HA 0.261 4.734 4.470 0.006 0.000 0.273 194 S C -0.167 174.606 174.600 0.289 0.000 1.274 194 S CA -0.918 57.377 58.200 0.159 0.000 1.023 194 S CB 0.873 64.138 63.200 0.109 0.000 0.962 194 S HN 0.594 nan 8.310 nan 0.000 0.523 195 W N 4.422 125.809 121.300 0.144 0.000 2.322 195 W HA 0.306 4.970 4.660 0.006 0.000 0.328 195 W C 0.375 176.978 176.519 0.139 0.000 1.395 195 W CA -0.575 56.867 57.345 0.162 0.000 1.267 195 W CB -0.682 28.852 29.460 0.124 0.000 1.259 195 W HN 0.768 nan 8.180 nan 0.000 0.560 196 L N 6.723 127.778 121.223 -0.279 0.000 3.839 196 L HA -0.412 3.932 4.340 0.006 0.000 0.416 196 L C 0.508 177.299 176.870 -0.133 0.000 1.195 196 L CA 0.898 55.499 54.840 -0.398 0.000 0.946 196 L CB -1.607 39.959 42.059 -0.821 0.000 1.891 196 L HN 0.583 nan 8.230 nan 0.000 0.963 197 D N -1.739 118.697 120.400 0.061 0.000 2.737 197 D HA -0.193 4.450 4.640 0.006 0.000 0.233 197 D C 1.350 177.672 176.300 0.038 0.000 1.155 197 D CA 1.060 55.111 54.000 0.085 0.000 0.667 197 D CB -1.049 39.789 40.800 0.064 0.000 1.060 197 D HN 0.574 nan 8.370 nan 0.000 0.427 198 V N -2.290 117.662 119.914 0.064 0.000 2.490 198 V HA -0.101 4.023 4.120 0.006 0.000 0.250 198 V C 0.977 177.109 176.094 0.063 0.000 1.061 198 V CA 1.886 64.233 62.300 0.077 0.000 1.064 198 V CB -0.100 31.820 31.823 0.163 0.000 0.670 198 V HN 0.197 nan 8.190 nan 0.000 0.461 199 E N 0.182 120.411 120.200 0.049 0.000 2.768 199 E HA 0.403 4.756 4.350 0.006 0.000 0.290 199 E C -2.285 174.292 176.600 -0.037 0.000 1.100 199 E CA -2.117 54.288 56.400 0.009 0.000 0.768 199 E CB 1.589 31.293 29.700 0.007 0.000 1.501 199 E HN 0.190 nan 8.360 nan 0.000 0.384 200 P HA -0.064 nan 4.420 nan 0.000 0.221 200 P C 0.390 177.624 177.300 -0.109 0.000 1.145 200 P CA 0.865 63.929 63.100 -0.061 0.000 0.795 200 P CB 0.257 31.938 31.700 -0.031 0.000 0.775 201 R N -1.082 119.361 120.500 -0.095 0.000 2.388 201 R HA 0.126 4.470 4.340 0.006 0.000 0.247 201 R C 1.771 177.978 176.300 -0.154 0.000 0.931 201 R CA -0.151 55.886 56.100 -0.106 0.000 1.082 201 R CB -0.497 29.770 30.300 -0.056 0.000 1.135 201 R HN 0.062 nan 8.270 nan 0.000 0.525 202 V N 0.885 120.660 119.914 -0.231 0.000 2.324 202 V HA -0.304 3.819 4.120 0.006 0.000 0.250 202 V C 2.097 177.988 176.094 -0.339 0.000 1.060 202 V CA 2.437 64.578 62.300 -0.265 0.000 1.042 202 V CB -0.209 31.442 31.823 -0.287 0.000 0.650 202 V HN 0.438 nan 8.190 nan 0.000 0.450 203 A N -0.615 121.856 122.820 -0.582 0.000 1.898 203 A HA -0.225 4.098 4.320 0.006 0.000 0.216 203 A C 2.253 179.792 177.584 -0.074 0.000 1.181 203 A CA 1.739 53.581 52.037 -0.325 0.000 0.620 203 A CB -0.707 18.096 19.000 -0.330 0.000 0.819 203 A HN 0.740 nan 8.150 nan 0.000 0.442 204 E N 0.134 120.279 120.200 -0.092 0.000 2.070 204 E HA -0.219 4.135 4.350 0.006 0.000 0.197 204 E C 1.921 178.518 176.600 -0.005 0.000 1.004 204 E CA 1.545 57.925 56.400 -0.033 0.000 0.805 204 E CB -0.265 29.408 29.700 -0.045 0.000 0.744 204 E HN 0.625 nan 8.360 nan 0.000 0.451 205 L N 0.286 121.505 121.223 -0.005 0.000 2.056 205 L HA -0.159 4.184 4.340 0.006 0.000 0.207 205 L C 2.771 179.718 176.870 0.128 0.000 1.078 205 L CA 0.485 55.352 54.840 0.045 0.000 0.749 205 L CB -0.442 41.643 42.059 0.042 0.000 0.901 205 L HN 0.242 nan 8.230 nan 0.000 0.433 206 L N 0.079 121.369 121.223 0.110 0.000 2.042 206 L HA -0.199 4.145 4.340 0.006 0.000 0.210 206 L C 2.106 179.082 176.870 0.177 0.000 1.076 206 L CA 1.806 56.744 54.840 0.163 0.000 0.749 206 L CB -0.326 41.832 42.059 0.166 0.000 0.893 206 L HN 0.144 nan 8.230 nan 0.000 0.432 207 L N -1.254 120.041 121.223 0.121 0.000 2.599 207 L HA 0.034 4.377 4.340 0.006 0.000 0.230 207 L C 1.736 178.638 176.870 0.053 0.000 1.141 207 L CA 0.103 55.004 54.840 0.102 0.000 0.877 207 L CB -0.364 41.760 42.059 0.108 0.000 1.009 207 L HN 0.115 nan 8.230 nan 0.000 0.447 208 S N -1.851 113.854 115.700 0.007 0.000 2.603 208 S HA 0.100 4.574 4.470 0.006 0.000 0.220 208 S C 0.471 174.876 174.600 -0.324 0.000 0.967 208 S CA 0.089 58.203 58.200 -0.144 0.000 0.920 208 S CB -0.280 62.799 63.200 -0.202 0.000 0.773 208 S HN 0.374 nan 8.310 nan 0.000 0.529 209 H N 0.659 119.751 119.070 0.037 0.000 2.754 209 H HA 0.383 4.943 4.556 0.006 0.000 0.352 209 H C -2.647 172.706 175.328 0.041 0.000 1.213 209 H CA -2.128 53.943 56.048 0.038 0.000 1.244 209 H CB 0.198 29.984 29.762 0.040 0.000 1.843 209 H HN -0.047 nan 8.280 nan 0.000 0.587 210 P HA 0.014 nan 4.420 nan 0.000 0.266 210 P C -0.169 177.193 177.300 0.105 0.000 1.195 210 P CA 0.337 63.503 63.100 0.109 0.000 0.768 210 P CB 0.565 32.323 31.700 0.097 0.000 0.838 211 T N -0.791 113.813 114.554 0.083 0.000 2.716 211 T HA 0.654 5.008 4.350 0.006 0.000 0.286 211 T C -0.940 173.800 174.700 0.067 0.000 1.052 211 T CA -0.855 61.291 62.100 0.076 0.000 1.024 211 T CB 1.583 70.499 68.868 0.079 0.000 1.349 211 T HN 0.534 nan 8.240 nan 0.000 0.525 212 Q N -0.319 119.519 119.800 0.064 0.000 2.496 212 Q HA 0.666 5.009 4.340 0.006 0.000 0.286 212 Q C -0.660 175.377 176.000 0.063 0.000 1.103 212 Q CA -1.059 54.780 55.803 0.061 0.000 0.813 212 Q CB 1.712 30.487 28.738 0.061 0.000 1.444 212 Q HN 0.870 nan 8.270 nan 0.000 0.443 213 T N -1.609 112.982 114.554 0.060 0.000 2.874 213 T HA 0.217 4.571 4.350 0.006 0.000 0.281 213 T C 1.141 175.881 174.700 0.067 0.000 0.994 213 T CA -0.060 62.078 62.100 0.063 0.000 1.015 213 T CB 1.154 70.056 68.868 0.056 0.000 1.028 213 T HN 0.763 nan 8.240 nan 0.000 0.523 214 S N -0.449 115.293 115.700 0.069 0.000 2.423 214 S HA -0.136 4.337 4.470 0.006 0.000 0.231 214 S C 1.761 176.406 174.600 0.075 0.000 1.014 214 S CA 0.941 59.188 58.200 0.078 0.000 0.965 214 S CB -0.691 62.554 63.200 0.076 0.000 0.785 214 S HN 0.873 nan 8.310 nan 0.000 0.495 215 E N 1.572 121.807 120.200 0.059 0.000 2.031 215 E HA -0.238 4.115 4.350 0.006 0.000 0.193 215 E C 2.279 178.909 176.600 0.051 0.000 0.994 215 E CA 1.334 57.763 56.400 0.048 0.000 0.800 215 E CB -0.309 29.412 29.700 0.035 0.000 0.752 215 E HN 0.694 nan 8.360 nan 0.000 0.447 216 Q N 0.062 119.893 119.800 0.052 0.000 2.062 216 Q HA -0.259 4.085 4.340 0.006 0.000 0.209 216 Q C 2.529 178.570 176.000 0.070 0.000 0.996 216 Q CA 1.861 57.695 55.803 0.052 0.000 0.859 216 Q CB -0.553 28.215 28.738 0.050 0.000 0.920 216 Q HN 0.442 nan 8.270 nan 0.000 0.415 217 C N 0.188 119.542 119.300 0.089 0.000 2.413 217 C HA -0.099 4.365 4.460 0.006 0.000 0.276 217 C C 2.764 177.861 174.990 0.178 0.000 1.248 217 C CA 1.241 60.335 59.018 0.125 0.000 1.742 217 C CB -1.379 26.444 27.740 0.138 0.000 2.017 217 C HN 0.724 nan 8.230 nan 0.000 0.481 218 G N -1.021 107.868 108.800 0.149 0.000 2.422 218 G HA2 -0.192 3.771 3.960 0.006 0.000 0.218 218 G HA3 -0.192 3.771 3.960 0.006 0.000 0.218 218 G C 1.597 176.552 174.900 0.093 0.000 1.146 218 G CA 0.807 45.986 45.100 0.132 0.000 0.769 218 G HN 0.754 nan 8.290 nan 0.000 0.547 219 Q N 0.150 119.988 119.800 0.063 0.000 2.050 219 Q HA -0.090 4.254 4.340 0.006 0.000 0.202 219 Q C 2.466 178.484 176.000 0.029 0.000 0.980 219 Q CA 1.275 57.096 55.803 0.030 0.000 0.840 219 Q CB -0.130 28.620 28.738 0.019 0.000 0.898 219 Q HN 0.329 nan 8.270 nan 0.000 0.424 220 N N 0.091 118.818 118.700 0.045 0.000 2.331 220 N HA -0.102 4.642 4.740 0.006 0.000 0.180 220 N C 1.358 176.870 175.510 0.003 0.000 1.019 220 N CA 0.757 53.806 53.050 -0.002 0.000 0.881 220 N CB -0.217 38.271 38.487 0.002 0.000 0.972 220 N HN 0.228 nan 8.380 nan 0.000 0.435 221 F N 1.366 121.268 119.950 -0.081 0.000 2.075 221 F HA -0.215 4.316 4.527 0.006 0.000 0.297 221 F C 2.038 177.768 175.800 -0.117 0.000 1.113 221 F CA 0.825 58.777 58.000 -0.079 0.000 1.218 221 F CB 0.153 39.156 39.000 0.005 0.000 0.984 221 F HN -0.196 nan 8.300 nan 0.000 0.472 222 V N 0.453 120.454 119.914 0.145 0.000 2.515 222 V HA -0.264 3.859 4.120 0.006 0.000 0.250 222 V C 2.263 178.329 176.094 -0.046 0.000 1.058 222 V CA 1.473 63.786 62.300 0.021 0.000 1.064 222 V CB -0.666 31.135 31.823 -0.038 0.000 0.675 222 V HN 0.223 nan 8.190 nan 0.000 0.461 223 K N 0.753 121.098 120.400 -0.092 0.000 2.063 223 K HA -0.099 4.225 4.320 0.006 0.000 0.208 223 K C 2.319 178.716 176.600 -0.338 0.000 1.048 223 K CA 1.663 57.845 56.287 -0.174 0.000 0.928 223 K CB -0.828 31.572 32.500 -0.166 0.000 0.713 223 K HN 0.485 nan 8.250 nan 0.000 0.442 224 A N 1.363 123.883 122.820 -0.500 0.000 1.902 224 A HA -0.126 4.197 4.320 0.006 0.000 0.217 224 A C 2.316 179.556 177.584 -0.573 0.000 1.181 224 A CA 1.256 52.704 52.037 -0.982 0.000 0.623 224 A CB -0.583 17.679 19.000 -1.229 0.000 0.818 224 A HN 0.211 nan 8.150 nan 0.000 0.443 225 I N -0.355 120.096 120.570 -0.198 0.000 2.163 225 I HA -0.298 3.876 4.170 0.006 0.000 0.243 225 I C 2.470 178.548 176.117 -0.065 0.000 1.085 225 I CA 1.830 63.127 61.300 -0.004 0.000 1.347 225 I CB -0.467 37.617 38.000 0.140 0.000 1.044 225 I HN 0.432 nan 8.210 nan 0.000 0.408 226 E N 0.734 120.878 120.200 -0.093 0.000 2.150 226 E HA -0.183 4.171 4.350 0.006 0.000 0.193 226 E C 2.304 178.857 176.600 -0.079 0.000 0.985 226 E CA 1.085 57.444 56.400 -0.068 0.000 0.814 226 E CB -0.156 29.504 29.700 -0.066 0.000 0.752 226 E HN 0.528 nan 8.360 nan 0.000 0.466 227 A N 1.595 124.331 122.820 -0.140 0.000 1.972 227 A HA -0.215 4.109 4.320 0.006 0.000 0.219 227 A C 1.073 178.647 177.584 -0.016 0.000 1.169 227 A CA 0.893 52.894 52.037 -0.060 0.000 0.635 227 A CB -0.499 18.478 19.000 -0.037 0.000 0.810 227 A HN 0.478 nan 8.150 nan 0.000 0.446 228 N N -0.688 117.956 118.700 -0.094 0.000 2.671 228 N HA -0.136 4.608 4.740 0.006 0.000 0.261 228 N C -1.258 174.261 175.510 0.016 0.000 1.053 228 N CA 0.313 53.337 53.050 -0.044 0.000 0.732 228 N CB -0.470 38.039 38.487 0.036 0.000 0.887 228 N HN 0.268 nan 8.380 nan 0.000 0.546 229 K N 2.099 122.493 120.400 -0.011 0.000 2.347 229 K HA 0.160 4.484 4.320 0.006 0.000 0.262 229 K C -0.196 176.455 176.600 0.085 0.000 1.052 229 K CA -0.656 55.653 56.287 0.037 0.000 0.946 229 K CB 0.924 33.440 32.500 0.026 0.000 1.220 229 K HN 0.331 nan 8.250 nan 0.000 0.450 230 N N 0.915 119.678 118.700 0.106 0.000 2.412 230 N HA 0.011 4.754 4.740 0.006 0.000 0.258 230 N C 1.097 176.622 175.510 0.025 0.000 1.236 230 N CA 1.902 55.018 53.050 0.111 0.000 0.882 230 N CB 0.329 38.843 38.487 0.045 0.000 1.066 230 N HN 0.782 nan 8.380 nan 0.000 0.465 231 G N 1.362 110.175 108.800 0.021 0.000 2.179 231 G HA2 -0.209 3.754 3.960 0.006 0.000 0.260 231 G HA3 -0.209 3.754 3.960 0.006 0.000 0.260 231 G C 0.294 175.113 174.900 -0.136 0.000 0.977 231 G CA 0.350 45.410 45.100 -0.067 0.000 0.641 231 G HN 1.001 nan 8.290 nan 0.000 0.533 232 A N -0.126 122.590 122.820 -0.174 0.000 2.483 232 A HA 0.616 4.940 4.320 0.006 0.000 0.238 232 A C 0.467 177.815 177.584 -0.394 0.000 1.070 232 A CA 0.560 52.302 52.037 -0.491 0.000 0.770 232 A CB 0.189 18.598 19.000 -0.985 0.000 1.008 232 A HN 0.913 nan 8.150 nan 0.000 0.497 233 I N 1.684 121.982 120.570 -0.454 0.000 2.502 233 I HA 0.165 4.339 4.170 0.006 0.000 0.276 233 I C -1.119 174.927 176.117 -0.119 0.000 1.057 233 I CA 0.007 61.198 61.300 -0.182 0.000 1.163 233 I CB 0.601 38.527 38.000 -0.123 0.000 1.288 233 I HN 0.704 nan 8.210 nan 0.000 0.479 234 W N 5.578 126.935 121.300 0.096 0.000 2.322 234 W HA 0.371 5.035 4.660 0.006 0.000 0.307 234 W C 0.529 177.126 176.519 0.130 0.000 1.220 234 W CA -0.619 56.766 57.345 0.067 0.000 1.210 234 W CB 0.949 30.409 29.460 -0.001 0.000 1.223 234 W HN 0.273 nan 8.180 nan 0.000 0.511 235 K N 3.546 124.183 120.400 0.395 0.000 2.240 235 K HA 0.430 4.753 4.320 0.006 0.000 0.271 235 K C -1.226 175.508 176.600 0.224 0.000 1.018 235 K CA -0.691 55.790 56.287 0.323 0.000 0.874 235 K CB 0.535 33.231 32.500 0.328 0.000 1.098 235 K HN 0.404 nan 8.250 nan 0.000 0.458 236 L N 4.518 125.829 121.223 0.148 0.000 2.387 236 L HA 0.330 4.674 4.340 0.006 0.000 0.259 236 L C -1.027 175.894 176.870 0.086 0.000 1.050 236 L CA -0.304 54.592 54.840 0.094 0.000 0.922 236 L CB 1.021 43.109 42.059 0.049 0.000 1.280 236 L HN 0.609 nan 8.230 nan 0.000 0.449 237 D N 2.052 122.508 120.400 0.093 0.000 2.879 237 D HA 0.539 5.183 4.640 0.006 0.000 0.236 237 D C 0.430 176.775 176.300 0.075 0.000 1.171 237 D CA -0.443 53.608 54.000 0.085 0.000 0.868 237 D CB 1.733 42.594 40.800 0.100 0.000 1.598 237 D HN 0.298 nan 8.370 nan 0.000 0.497 238 L N 3.070 124.334 121.223 0.068 0.000 3.737 238 L HA -0.268 4.075 4.340 0.006 0.000 0.418 238 L C 1.162 178.066 176.870 0.057 0.000 1.216 238 L CA 0.561 55.439 54.840 0.062 0.000 0.915 238 L CB -1.899 40.197 42.059 0.063 0.000 1.834 238 L HN 0.869 nan 8.230 nan 0.000 0.943 239 G N -1.046 107.788 108.800 0.057 0.000 2.159 239 G HA2 -0.290 3.674 3.960 0.006 0.000 0.256 239 G HA3 -0.290 3.674 3.960 0.006 0.000 0.256 239 G C 0.266 175.193 174.900 0.046 0.000 0.977 239 G CA 0.885 46.015 45.100 0.050 0.000 0.652 239 G HN 0.908 nan 8.290 nan 0.000 0.531 240 T N -2.353 112.233 114.554 0.054 0.000 2.940 240 T HA 0.779 5.133 4.350 0.006 0.000 0.288 240 T C -0.543 174.196 174.700 0.064 0.000 1.045 240 T CA -0.701 61.431 62.100 0.054 0.000 1.018 240 T CB 2.569 71.474 68.868 0.060 0.000 1.151 240 T HN 1.168 nan 8.240 nan 0.000 0.529 241 L N 1.111 122.371 121.223 0.062 0.000 2.325 241 L HA 0.721 5.064 4.340 0.006 0.000 0.281 241 L C -0.549 176.426 176.870 0.174 0.000 1.004 241 L CA -0.344 54.547 54.840 0.084 0.000 0.823 241 L CB 1.246 43.285 42.059 -0.034 0.000 1.236 241 L HN 0.996 nan 8.230 nan 0.000 0.415 242 E N 4.035 124.396 120.200 0.269 0.000 2.308 242 E HA 0.751 5.105 4.350 0.006 0.000 0.275 242 E C -1.629 175.145 176.600 0.290 0.000 0.890 242 E CA -0.930 55.620 56.400 0.251 0.000 0.754 242 E CB 1.939 31.729 29.700 0.150 0.000 1.207 242 E HN 0.819 nan 8.360 nan 0.000 0.426 243 A N 4.517 127.415 122.820 0.129 0.000 2.301 243 A HA 0.556 4.879 4.320 0.006 0.000 0.298 243 A C -0.021 177.494 177.584 -0.115 0.000 1.185 243 A CA -0.612 51.319 52.037 -0.176 0.000 0.830 243 A CB -0.033 18.669 19.000 -0.497 0.000 1.112 243 A HN 0.598 nan 8.150 nan 0.000 0.508 244 I N -0.672 119.818 120.570 -0.134 0.000 2.676 244 I HA 0.591 4.764 4.170 0.006 0.000 0.309 244 I C 0.098 176.144 176.117 -0.118 0.000 0.990 244 I CA -0.652 60.571 61.300 -0.128 0.000 1.168 244 I CB 1.519 39.400 38.000 -0.199 0.000 1.343 244 I HN 0.654 nan 8.210 nan 0.000 0.482 245 E N 5.395 125.538 120.200 -0.095 0.000 2.115 245 E HA 0.082 4.436 4.350 0.006 0.000 0.282 245 E C -1.429 175.161 176.600 -0.017 0.000 0.987 245 E CA -0.733 55.633 56.400 -0.057 0.000 0.797 245 E CB 0.906 30.560 29.700 -0.076 0.000 1.086 245 E HN 0.700 nan 8.360 nan 0.000 0.397 246 W N 4.848 126.037 121.300 -0.186 0.000 2.304 246 W HA 0.074 4.736 4.660 0.004 0.000 0.313 246 W C -0.524 175.901 176.519 -0.158 0.000 1.323 246 W CA -0.303 56.941 57.345 -0.169 0.000 1.223 246 W CB 1.123 30.507 29.460 -0.127 0.000 1.237 246 W HN 0.426 nan 8.180 nan 0.000 0.535 247 T N 6.001 120.194 114.554 -0.602 0.000 2.916 247 T HA -0.036 4.317 4.350 0.006 0.000 0.303 247 T C 0.318 174.750 174.700 -0.446 0.000 1.025 247 T CA 0.134 61.905 62.100 -0.549 0.000 1.142 247 T CB 0.684 69.082 68.868 -0.785 0.000 0.947 247 T HN 0.265 nan 8.240 nan 0.000 0.544 248 K N 2.854 123.080 120.400 -0.292 0.000 2.184 248 K HA 0.096 4.419 4.320 0.006 0.000 0.259 248 K C 0.692 177.205 176.600 -0.145 0.000 1.119 248 K CA -0.454 55.748 56.287 -0.142 0.000 0.991 248 K CB 0.019 32.467 32.500 -0.085 0.000 1.522 248 K HN 0.652 nan 8.250 nan 0.000 0.405 249 H N 1.601 120.678 119.070 0.011 0.000 2.470 249 H HA -0.045 4.514 4.556 0.006 0.000 0.289 249 H C -0.365 175.069 175.328 0.177 0.000 1.033 249 H CA 0.813 56.893 56.048 0.054 0.000 1.331 249 H CB 0.255 30.038 29.762 0.034 0.000 1.414 249 H HN 0.582 nan 8.280 nan 0.000 0.545 250 W N 0.671 122.016 121.300 0.075 0.000 3.248 250 W HA 0.323 4.986 4.660 0.006 0.000 0.311 250 W C -2.055 174.438 176.519 -0.043 0.000 1.258 250 W CA -0.748 56.608 57.345 0.020 0.000 1.191 250 W CB 1.535 31.015 29.460 0.034 0.000 1.389 250 W HN -0.279 nan 8.180 nan 0.000 0.561 251 D N 1.447 121.164 120.400 -1.139 0.000 2.863 251 D HA 0.196 4.839 4.640 0.006 0.000 0.245 251 D C 0.867 176.001 176.300 -1.943 0.000 1.211 251 D CA 0.129 53.379 54.000 -1.250 0.000 0.888 251 D CB 2.309 42.566 40.800 -0.906 0.000 1.483 251 D HN 0.348 nan 8.370 nan 0.000 0.533 252 S N 2.773 117.508 115.700 -1.607 0.000 2.447 252 S HA -0.159 4.314 4.470 0.006 0.000 0.233 252 S C 0.860 175.189 174.600 -0.451 0.000 1.006 252 S CA 0.934 58.563 58.200 -0.952 0.000 0.957 252 S CB -0.406 62.597 63.200 -0.328 0.000 0.773 252 S HN 0.700 nan 8.310 nan 0.000 0.507 253 H N 0.401 119.275 119.070 -0.327 0.000 3.211 253 H HA -0.138 4.420 4.556 0.005 0.000 0.240 253 H C 0.252 175.513 175.328 -0.111 0.000 1.148 253 H CA 1.372 57.309 56.048 -0.184 0.000 1.160 253 H CB -2.511 27.164 29.762 -0.144 0.000 1.232 253 H HN 0.831 nan 8.280 nan 0.000 0.321 254 I N 0.000 120.541 120.570 -0.049 0.000 2.984 254 I HA 0.000 4.174 4.170 0.006 0.000 0.288 254 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 254 I CB 0.000 38.007 38.000 0.011 0.000 1.214 254 I HN 0.000 nan 8.210 nan 0.000 0.494