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 2vc7_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRIPLVGKDS IESKDIGFTL IHEHLRVFSE AVRQQWPHLY NEDEEFRNAV DATA SEQUENCE NEVKRAMQFG VKTIVDPTVM GLGRDIRFME KVVKATGINL VAGTGIYIYI DATA SEQUENCE DLPFYFLNRS IDEIADLFIH DIKEGIQGTL NKAGFVXIAA DEPGITKDVE DATA SEQUENCE KVIRAAAIAN KETKVPIITH SNAHNNTGLE QQRILTEEGV DPGKILIGHL DATA SEQUENCE GDTDNIDYIK KIADKGSFIG LDRYGLDLFL PVDKRNETTL RLIKDGYSDK DATA SEQUENCE IMISHDYCCT IDWGTAKPEY KPKLAPRWSI TLIFEDTIPF LKRNGVNEEV DATA SEQUENCE IATIFKENPK KFFS 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 R N 0.602 121.113 120.500 0.018 0.000 2.293 2 R HA -0.187 4.154 4.340 0.001 0.000 0.245 2 R C 0.133 176.446 176.300 0.023 0.000 1.105 2 R CA 2.013 58.131 56.100 0.029 0.000 0.916 2 R CB -0.865 29.464 30.300 0.048 0.000 0.963 2 R HN 0.539 nan 8.270 nan 0.000 0.429 3 I N 3.241 123.805 120.570 -0.010 0.000 2.312 3 I HA 0.189 4.360 4.170 0.001 0.000 0.291 3 I C -2.089 173.995 176.117 -0.055 0.000 1.031 3 I CA -2.408 58.855 61.300 -0.061 0.000 1.293 3 I CB 1.252 39.129 38.000 -0.205 0.000 1.403 3 I HN -0.000 nan 8.210 nan 0.000 0.484 4 P HA 0.314 nan 4.420 nan 0.000 0.279 4 P C -0.998 176.285 177.300 -0.028 0.000 1.239 4 P CA -0.389 62.700 63.100 -0.019 0.000 0.789 4 P CB 1.570 33.270 31.700 -0.001 0.000 0.933 5 L N 2.896 124.107 121.223 -0.019 0.000 2.341 5 L HA 0.348 4.688 4.340 0.001 0.000 0.267 5 L C -0.160 176.712 176.870 0.002 0.000 1.009 5 L CA -0.932 53.900 54.840 -0.013 0.000 0.819 5 L CB 1.988 44.035 42.059 -0.019 0.000 1.323 5 L HN 0.101 nan 8.230 nan 0.000 0.425 6 V N 2.447 122.368 119.914 0.013 0.000 2.439 6 V HA 0.395 4.515 4.120 0.001 0.000 0.271 6 V C 1.141 177.243 176.094 0.014 0.000 1.040 6 V CA 0.614 62.925 62.300 0.020 0.000 1.002 6 V CB 0.121 31.965 31.823 0.034 0.000 1.000 6 V HN 1.009 nan 8.190 nan 0.000 0.477 7 G N 4.263 113.071 108.800 0.013 0.000 2.153 7 G HA2 -0.242 3.718 3.960 0.001 0.000 0.252 7 G HA3 -0.242 3.718 3.960 0.001 0.000 0.252 7 G C 0.060 174.963 174.900 0.005 0.000 0.994 7 G CA 0.571 45.677 45.100 0.010 0.000 0.698 7 G HN 0.627 nan 8.290 nan 0.000 0.521 8 K N -0.478 119.924 120.400 0.003 0.000 2.509 8 K HA 0.404 4.724 4.320 0.001 0.000 0.266 8 K C -1.001 175.597 176.600 -0.003 0.000 0.987 8 K CA -1.186 55.100 56.287 -0.001 0.000 0.868 8 K CB 1.336 33.834 32.500 -0.003 0.000 1.421 8 K HN 0.010 nan 8.250 nan 0.000 0.444 9 D N 1.430 121.828 120.400 -0.003 0.000 2.423 9 D HA -0.002 4.638 4.640 0.001 0.000 0.238 9 D C 0.049 176.344 176.300 -0.009 0.000 1.142 9 D CA 0.302 54.299 54.000 -0.005 0.000 0.884 9 D CB 0.783 41.581 40.800 -0.003 0.000 1.199 9 D HN 0.504 nan 8.370 nan 0.000 0.438 10 S N 0.674 116.369 115.700 -0.009 0.000 2.573 10 S HA 0.335 4.806 4.470 0.001 0.000 0.277 10 S C 0.430 175.021 174.600 -0.015 0.000 1.346 10 S CA -0.590 57.601 58.200 -0.015 0.000 1.034 10 S CB 0.275 63.469 63.200 -0.010 0.000 0.879 10 S HN 0.440 nan 8.310 nan 0.000 0.528 11 I N -1.956 118.599 120.570 -0.025 0.000 2.846 11 I HA 0.617 4.787 4.170 0.001 0.000 0.307 11 I C -0.316 175.791 176.117 -0.017 0.000 1.053 11 I CA -1.266 60.021 61.300 -0.020 0.000 1.050 11 I CB 1.526 39.511 38.000 -0.026 0.000 1.239 11 I HN 0.564 nan 8.210 nan 0.000 0.439 12 E N 2.021 122.219 120.200 -0.003 0.000 2.366 12 E HA 0.103 4.454 4.350 0.001 0.000 0.266 12 E C 0.840 177.445 176.600 0.009 0.000 1.051 12 E CA 0.088 56.492 56.400 0.008 0.000 0.884 12 E CB 1.214 30.923 29.700 0.014 0.000 1.006 12 E HN 0.814 nan 8.360 nan 0.000 0.417 13 S N 2.793 118.510 115.700 0.027 0.000 2.440 13 S HA -0.266 4.204 4.470 0.001 0.000 0.240 13 S C 1.628 176.255 174.600 0.045 0.000 1.014 13 S CA 1.518 59.745 58.200 0.046 0.000 0.980 13 S CB -0.395 62.858 63.200 0.089 0.000 0.775 13 S HN 0.604 nan 8.310 nan 0.000 0.499 14 K N 1.147 121.569 120.400 0.038 0.000 2.283 14 K HA -0.014 4.306 4.320 0.001 0.000 0.202 14 K C 0.715 177.336 176.600 0.034 0.000 1.048 14 K CA 1.444 57.753 56.287 0.038 0.000 0.948 14 K CB -0.204 32.316 32.500 0.033 0.000 0.742 14 K HN 0.268 nan 8.250 nan 0.000 0.458 15 D N 0.785 121.200 120.400 0.024 0.000 2.363 15 D HA 0.073 4.714 4.640 0.001 0.000 0.214 15 D C 1.460 177.772 176.300 0.020 0.000 1.093 15 D CA 0.026 54.039 54.000 0.022 0.000 0.837 15 D CB 0.282 41.089 40.800 0.012 0.000 0.948 15 D HN 0.251 nan 8.370 nan 0.000 0.507 16 I N 0.787 121.367 120.570 0.017 0.000 2.286 16 I HA -0.122 4.048 4.170 0.001 0.000 0.248 16 I C 1.314 177.462 176.117 0.052 0.000 1.115 16 I CA 1.300 62.605 61.300 0.009 0.000 1.392 16 I CB -0.030 37.966 38.000 -0.007 0.000 1.065 16 I HN 0.121 nan 8.210 nan 0.000 0.418 17 G N 0.138 108.982 108.800 0.073 0.000 2.569 17 G HA2 -0.387 3.573 3.960 0.001 0.000 0.259 17 G HA3 -0.387 3.573 3.960 0.001 0.000 0.259 17 G C -0.145 174.854 174.900 0.164 0.000 1.263 17 G CA 0.114 45.287 45.100 0.120 0.000 0.928 17 G HN 0.377 nan 8.290 nan 0.000 0.572 18 F N 2.453 122.458 119.950 0.090 0.000 2.541 18 F HA 0.504 5.032 4.527 0.001 0.000 0.378 18 F C 0.840 176.722 175.800 0.136 0.000 1.068 18 F CA 0.890 58.968 58.000 0.129 0.000 1.199 18 F CB 0.615 39.689 39.000 0.123 0.000 1.091 18 F HN 0.491 nan 8.300 nan 0.000 0.555 19 T N 7.375 121.965 114.554 0.060 0.000 2.841 19 T HA 0.440 4.790 4.350 0.001 0.000 0.283 19 T C -0.460 174.346 174.700 0.177 0.000 1.000 19 T CA -0.666 61.517 62.100 0.138 0.000 0.977 19 T CB 1.457 70.359 68.868 0.057 0.000 0.979 19 T HN 0.392 nan 8.240 nan 0.000 0.446 20 L N 3.600 124.967 121.223 0.240 0.000 2.264 20 L HA 0.415 4.755 4.340 0.001 0.000 0.287 20 L C 1.058 178.009 176.870 0.135 0.000 1.039 20 L CA -0.520 54.461 54.840 0.236 0.000 0.829 20 L CB 0.873 43.115 42.059 0.305 0.000 1.211 20 L HN 0.633 nan 8.230 nan 0.000 0.427 21 I N 1.977 122.585 120.570 0.063 0.000 2.830 21 I HA -0.102 4.069 4.170 0.001 0.000 0.263 21 I C 0.540 176.650 176.117 -0.013 0.000 1.230 21 I CA 1.053 62.333 61.300 -0.033 0.000 1.480 21 I CB -0.082 37.802 38.000 -0.193 0.000 1.095 21 I HN 0.556 nan 8.210 nan 0.000 0.455 22 H N 0.806 119.864 119.070 -0.020 0.000 2.895 22 H HA 0.377 4.934 4.556 0.001 0.000 0.282 22 H C -1.289 174.066 175.328 0.046 0.000 1.338 22 H CA -0.618 55.417 56.048 -0.021 0.000 1.595 22 H CB 0.248 30.015 29.762 0.007 0.000 1.771 22 H HN 0.035 nan 8.280 nan 0.000 0.573 23 E N 2.853 123.110 120.200 0.095 0.000 2.356 23 E HA 0.238 4.589 4.350 0.001 0.000 0.275 23 E C -0.912 175.636 176.600 -0.088 0.000 0.904 23 E CA -0.858 55.627 56.400 0.141 0.000 0.757 23 E CB 2.038 31.867 29.700 0.215 0.000 1.232 23 E HN 0.582 nan 8.360 nan 0.000 0.442 24 H N 2.318 121.493 119.070 0.175 0.000 2.481 24 H HA 0.306 4.862 4.556 0.001 0.000 0.333 24 H C 1.184 176.559 175.328 0.078 0.000 1.066 24 H CA -0.362 55.745 56.048 0.098 0.000 1.209 24 H CB 1.943 31.733 29.762 0.047 0.000 1.445 24 H HN 0.327 nan 8.280 nan 0.000 0.488 25 L N 1.703 123.058 121.223 0.220 0.000 2.109 25 L HA 0.027 4.367 4.340 0.001 0.000 0.207 25 L C 1.030 178.047 176.870 0.246 0.000 1.086 25 L CA 1.138 56.123 54.840 0.241 0.000 0.760 25 L CB 0.116 42.364 42.059 0.314 0.000 0.910 25 L HN 0.381 nan 8.230 nan 0.000 0.437 26 R N -0.046 120.564 120.500 0.183 0.000 2.633 26 R HA 0.410 4.751 4.340 0.001 0.000 0.256 26 R C -1.840 174.458 176.300 -0.003 0.000 1.131 26 R CA -0.400 55.742 56.100 0.070 0.000 0.994 26 R CB 1.843 32.113 30.300 -0.049 0.000 1.261 26 R HN -0.166 nan 8.270 nan 0.000 0.446 27 V N 2.996 122.885 119.914 -0.043 0.000 2.604 27 V HA 0.939 5.060 4.120 0.001 0.000 0.305 27 V C -1.265 174.864 176.094 0.058 0.000 1.043 27 V CA -0.460 61.754 62.300 -0.143 0.000 0.888 27 V CB 1.436 33.075 31.823 -0.305 0.000 0.995 27 V HN 0.688 nan 8.190 nan 0.000 0.429 28 F N 1.693 121.648 119.950 0.009 0.000 2.645 28 F HA 0.842 5.369 4.527 0.001 0.000 0.310 28 F C -0.357 175.492 175.800 0.082 0.000 1.102 28 F CA -1.041 57.012 58.000 0.088 0.000 0.952 28 F CB 1.157 40.136 39.000 -0.034 0.000 1.326 28 F HN 0.419 nan 8.300 nan 0.000 0.456 29 S N 1.625 117.545 115.700 0.367 0.000 2.474 29 S HA 0.145 4.615 4.470 0.001 0.000 0.276 29 S C 0.711 175.505 174.600 0.324 0.000 1.227 29 S CA -0.395 57.945 58.200 0.234 0.000 1.050 29 S CB 1.101 64.417 63.200 0.193 0.000 0.939 29 S HN 0.755 nan 8.310 nan 0.000 0.490 30 E N 3.036 123.356 120.200 0.201 0.000 2.097 30 E HA -0.207 4.144 4.350 0.001 0.000 0.196 30 E C 2.157 178.857 176.600 0.167 0.000 1.000 30 E CA 1.591 58.132 56.400 0.234 0.000 0.804 30 E CB -0.202 29.564 29.700 0.111 0.000 0.740 30 E HN 0.769 nan 8.360 nan 0.000 0.454 31 A N 0.287 123.190 122.820 0.138 0.000 1.898 31 A HA -0.129 4.191 4.320 0.001 0.000 0.216 31 A C 2.461 180.126 177.584 0.136 0.000 1.181 31 A CA 1.294 53.395 52.037 0.107 0.000 0.620 31 A CB -0.586 18.482 19.000 0.113 0.000 0.819 31 A HN 0.145 nan 8.150 nan 0.000 0.442 32 V N -0.051 120.013 119.914 0.250 0.000 2.295 32 V HA -0.237 3.884 4.120 0.001 0.000 0.246 32 V C 2.621 178.929 176.094 0.358 0.000 1.049 32 V CA 2.248 64.798 62.300 0.416 0.000 1.024 32 V CB -0.816 31.267 31.823 0.433 0.000 0.648 32 V HN 0.614 nan 8.190 nan 0.000 0.447 33 R N -0.342 120.248 120.500 0.149 0.000 2.092 33 R HA -0.201 4.139 4.340 0.001 0.000 0.231 33 R C 2.441 178.673 176.300 -0.112 0.000 1.119 33 R CA 1.755 57.738 56.100 -0.196 0.000 0.970 33 R CB -0.168 29.613 30.300 -0.866 0.000 0.864 33 R HN 0.626 nan 8.270 nan 0.000 0.440 34 Q N -0.430 119.332 119.800 -0.063 0.000 2.119 34 Q HA -0.169 4.172 4.340 0.001 0.000 0.201 34 Q C 1.724 177.641 176.000 -0.138 0.000 0.972 34 Q CA 1.336 57.090 55.803 -0.083 0.000 0.847 34 Q CB 0.295 29.001 28.738 -0.054 0.000 0.903 34 Q HN 0.289 nan 8.270 nan 0.000 0.433 35 Q N -1.273 118.394 119.800 -0.222 0.000 2.204 35 Q HA -0.015 4.326 4.340 0.001 0.000 0.198 35 Q C -0.035 175.585 176.000 -0.634 0.000 0.946 35 Q CA 0.651 56.102 55.803 -0.586 0.000 0.859 35 Q CB 0.591 28.669 28.738 -1.099 0.000 0.946 35 Q HN 0.429 nan 8.270 nan 0.000 0.474 36 W N 2.547 123.917 121.300 0.118 0.000 2.319 36 W HA 0.282 4.942 4.660 0.001 0.000 0.288 36 W C -1.961 174.632 176.519 0.123 0.000 0.959 36 W CA -1.747 55.694 57.345 0.159 0.000 1.784 36 W CB 0.887 30.417 29.460 0.116 0.000 1.848 36 W HN 0.033 nan 8.180 nan 0.000 0.408 37 P HA -0.212 nan 4.420 nan 0.000 0.230 37 P C 1.473 178.909 177.300 0.227 0.000 1.158 37 P CA 1.462 64.692 63.100 0.216 0.000 0.769 37 P CB -0.154 31.602 31.700 0.093 0.000 0.807 38 H N -0.278 118.904 119.070 0.188 0.000 2.561 38 H HA 0.068 4.625 4.556 0.001 0.000 0.278 38 H C 1.407 176.769 175.328 0.058 0.000 1.014 38 H CA 0.379 56.495 56.048 0.114 0.000 1.211 38 H CB -0.951 28.872 29.762 0.101 0.000 1.365 38 H HN 0.181 nan 8.280 nan 0.000 0.594 39 L N -0.235 120.730 121.223 -0.430 0.000 2.509 39 L HA 0.103 4.443 4.340 0.001 0.000 0.222 39 L C -0.017 176.529 176.870 -0.539 0.000 1.123 39 L CA 0.129 54.633 54.840 -0.560 0.000 0.856 39 L CB -0.059 41.546 42.059 -0.758 0.000 0.985 39 L HN 0.085 nan 8.230 nan 0.000 0.456 40 Y N -1.093 119.150 120.300 -0.096 0.000 2.509 40 Y HA 0.431 4.982 4.550 0.001 0.000 0.341 40 Y C 0.106 175.977 175.900 -0.047 0.000 1.038 40 Y CA -1.169 56.881 58.100 -0.083 0.000 1.089 40 Y CB 1.224 39.593 38.460 -0.151 0.000 1.241 40 Y HN -0.194 nan 8.280 nan 0.000 0.468 41 N N 1.924 120.699 118.700 0.124 0.000 2.540 41 N HA 0.086 4.826 4.740 0.001 0.000 0.275 41 N C -0.041 175.528 175.510 0.098 0.000 1.053 41 N CA -0.439 52.664 53.050 0.089 0.000 0.876 41 N CB 1.124 39.651 38.487 0.067 0.000 1.284 41 N HN 0.937 nan 8.380 nan 0.000 0.518 42 E N 1.524 121.774 120.200 0.085 0.000 2.481 42 E HA -0.008 4.342 4.350 0.001 0.000 0.195 42 E C -0.180 176.542 176.600 0.203 0.000 1.047 42 E CA 0.564 57.033 56.400 0.114 0.000 0.867 42 E CB 0.274 30.010 29.700 0.059 0.000 0.858 42 E HN 0.308 nan 8.360 nan 0.000 0.513 43 D N 1.680 122.172 120.400 0.153 0.000 2.123 43 D HA -0.113 4.528 4.640 0.001 0.000 0.200 43 D C 1.643 178.074 176.300 0.218 0.000 0.976 43 D CA 0.917 55.024 54.000 0.177 0.000 0.831 43 D CB -0.072 40.794 40.800 0.109 0.000 0.974 43 D HN 0.306 nan 8.370 nan 0.000 0.469 44 E N 0.580 120.877 120.200 0.161 0.000 2.058 44 E HA -0.187 4.163 4.350 0.001 0.000 0.194 44 E C 1.953 178.658 176.600 0.176 0.000 0.997 44 E CA 0.940 57.423 56.400 0.139 0.000 0.801 44 E CB 0.026 29.784 29.700 0.098 0.000 0.746 44 E HN 0.380 nan 8.360 nan 0.000 0.450 45 E N 0.002 120.329 120.200 0.212 0.000 2.058 45 E HA -0.206 4.145 4.350 0.001 0.000 0.194 45 E C 1.859 178.730 176.600 0.451 0.000 0.997 45 E CA 1.099 57.656 56.400 0.261 0.000 0.801 45 E CB -0.234 29.564 29.700 0.163 0.000 0.746 45 E HN 0.225 nan 8.360 nan 0.000 0.450 46 F N 1.500 121.675 119.950 0.374 0.000 2.134 46 F HA -0.165 4.363 4.527 0.001 0.000 0.299 46 F C 2.380 178.247 175.800 0.111 0.000 1.097 46 F CA 1.334 59.485 58.000 0.252 0.000 1.264 46 F CB 0.161 39.259 39.000 0.163 0.000 1.001 46 F HN -0.176 nan 8.300 nan 0.000 0.479 47 R N 0.225 120.804 120.500 0.132 0.000 2.073 47 R HA -0.166 4.174 4.340 0.001 0.000 0.234 47 R C 1.951 178.225 176.300 -0.043 0.000 1.134 47 R CA 1.618 57.721 56.100 0.005 0.000 0.952 47 R CB -0.625 29.725 30.300 0.083 0.000 0.850 47 R HN 0.326 nan 8.270 nan 0.000 0.433 48 N N 0.749 119.467 118.700 0.030 0.000 2.069 48 N HA -0.157 4.583 4.740 0.001 0.000 0.191 48 N C 1.667 177.184 175.510 0.012 0.000 1.031 48 N CA 1.561 54.631 53.050 0.033 0.000 0.852 48 N CB -0.492 38.035 38.487 0.066 0.000 1.018 48 N HN 0.215 nan 8.380 nan 0.000 0.423 49 A N 0.889 123.718 122.820 0.014 0.000 1.865 49 A HA -0.108 4.213 4.320 0.001 0.000 0.217 49 A C 2.552 180.053 177.584 -0.138 0.000 1.191 49 A CA 1.679 53.708 52.037 -0.013 0.000 0.623 49 A CB -0.984 18.043 19.000 0.046 0.000 0.826 49 A HN 0.103 nan 8.150 nan 0.000 0.444 50 V N 0.905 120.630 119.914 -0.315 0.000 2.287 50 V HA -0.287 3.833 4.120 0.001 0.000 0.248 50 V C 2.379 178.367 176.094 -0.177 0.000 1.053 50 V CA 2.287 64.386 62.300 -0.336 0.000 1.027 50 V CB -1.103 30.391 31.823 -0.549 0.000 0.646 50 V HN 0.556 nan 8.190 nan 0.000 0.447 51 N N -0.068 118.553 118.700 -0.131 0.000 2.069 51 N HA -0.154 4.587 4.740 0.001 0.000 0.191 51 N C 1.874 177.347 175.510 -0.061 0.000 1.031 51 N CA 1.361 54.364 53.050 -0.079 0.000 0.852 51 N CB -0.358 38.099 38.487 -0.049 0.000 1.018 51 N HN 0.458 nan 8.380 nan 0.000 0.423 52 E N 0.528 120.705 120.200 -0.038 0.000 2.031 52 E HA -0.079 4.272 4.350 0.001 0.000 0.193 52 E C 2.189 178.772 176.600 -0.028 0.000 0.994 52 E CA 0.572 56.956 56.400 -0.026 0.000 0.800 52 E CB -0.567 29.158 29.700 0.043 0.000 0.752 52 E HN 0.103 nan 8.360 nan 0.000 0.447 53 V N 1.785 121.682 119.914 -0.029 0.000 2.332 53 V HA -0.270 3.850 4.120 0.001 0.000 0.248 53 V C 2.360 178.428 176.094 -0.044 0.000 1.055 53 V CA 1.828 64.112 62.300 -0.026 0.000 1.038 53 V CB -0.415 31.383 31.823 -0.042 0.000 0.651 53 V HN 0.230 nan 8.190 nan 0.000 0.450 54 K N -0.522 119.837 120.400 -0.069 0.000 2.097 54 K HA -0.191 4.129 4.320 0.001 0.000 0.206 54 K C 2.455 179.002 176.600 -0.089 0.000 1.049 54 K CA 1.369 57.608 56.287 -0.080 0.000 0.933 54 K CB -0.226 32.221 32.500 -0.087 0.000 0.717 54 K HN 0.288 nan 8.250 nan 0.000 0.442 55 R N 0.489 120.945 120.500 -0.074 0.000 2.090 55 R HA -0.068 4.273 4.340 0.001 0.000 0.228 55 R C 2.191 178.476 176.300 -0.025 0.000 1.110 55 R CA 1.179 57.237 56.100 -0.071 0.000 0.973 55 R CB -0.137 30.144 30.300 -0.032 0.000 0.869 55 R HN 0.163 nan 8.270 nan 0.000 0.440 56 A N 0.931 123.750 122.820 -0.002 0.000 1.902 56 A HA -0.172 4.149 4.320 0.001 0.000 0.217 56 A C 2.177 179.723 177.584 -0.064 0.000 1.181 56 A CA 1.489 53.538 52.037 0.021 0.000 0.623 56 A CB -0.401 18.637 19.000 0.064 0.000 0.818 56 A HN 0.304 nan 8.150 nan 0.000 0.443 57 M N -1.105 118.451 119.600 -0.072 0.000 2.296 57 M HA -0.178 4.303 4.480 0.001 0.000 0.265 57 M C 2.177 178.370 176.300 -0.179 0.000 1.064 57 M CA 1.283 56.522 55.300 -0.101 0.000 1.109 57 M CB -0.329 32.227 32.600 -0.074 0.000 1.396 57 M HN 0.479 nan 8.290 nan 0.000 0.430 58 Q N -0.703 118.958 119.800 -0.232 0.000 2.369 58 Q HA -0.053 4.288 4.340 0.001 0.000 0.206 58 Q C 1.283 176.960 176.000 -0.539 0.000 0.963 58 Q CA 1.014 56.604 55.803 -0.355 0.000 0.894 58 Q CB 0.092 28.596 28.738 -0.389 0.000 0.965 58 Q HN 0.484 nan 8.270 nan 0.000 0.475 59 F N -1.371 118.265 119.950 -0.524 0.000 2.754 59 F HA 0.206 4.733 4.527 0.000 0.000 0.297 59 F C 1.367 176.710 175.800 -0.762 0.000 1.122 59 F CA 0.535 58.042 58.000 -0.822 0.000 1.400 59 F CB 1.113 39.105 39.000 -1.681 0.000 1.117 59 F HN 0.120 nan 8.300 nan 0.000 0.587 60 G N 0.258 108.826 108.800 -0.386 0.000 2.154 60 G HA2 -0.205 3.755 3.960 0.001 0.000 0.186 60 G HA3 -0.205 3.755 3.960 0.001 0.000 0.186 60 G C -0.134 174.606 174.900 -0.267 0.000 1.000 60 G CA -0.286 44.631 45.100 -0.304 0.000 0.664 60 G HN 0.018 nan 8.290 nan 0.000 0.513 61 V N 1.228 121.021 119.914 -0.202 0.000 2.529 61 V HA 0.274 4.394 4.120 0.001 0.000 0.292 61 V C 1.574 177.728 176.094 0.099 0.000 1.028 61 V CA 1.440 63.790 62.300 0.083 0.000 1.074 61 V CB 1.511 33.441 31.823 0.179 0.000 0.958 61 V HN 0.428 nan 8.190 nan 0.000 0.481 62 K N 2.631 123.141 120.400 0.184 0.000 2.262 62 K HA 0.152 4.472 4.320 0.001 0.000 0.200 62 K C 0.347 177.007 176.600 0.099 0.000 1.058 62 K CA 0.553 56.909 56.287 0.115 0.000 0.974 62 K CB 0.592 33.165 32.500 0.122 0.000 0.910 62 K HN 0.731 nan 8.250 nan 0.000 0.484 63 T N 1.804 116.437 114.554 0.132 0.000 2.861 63 T HA 0.429 4.779 4.350 0.001 0.000 0.287 63 T C -0.635 174.133 174.700 0.113 0.000 1.003 63 T CA -0.715 61.436 62.100 0.086 0.000 0.977 63 T CB 1.713 70.606 68.868 0.041 0.000 0.996 63 T HN 0.285 nan 8.240 nan 0.000 0.448 64 I N 0.077 120.701 120.570 0.089 0.000 2.569 64 I HA 0.847 5.017 4.170 0.001 0.000 0.296 64 I C -1.142 175.020 176.117 0.075 0.000 1.028 64 I CA -1.119 60.242 61.300 0.101 0.000 1.082 64 I CB 1.685 39.754 38.000 0.115 0.000 1.264 64 I HN 0.285 nan 8.210 nan 0.000 0.429 65 V N 5.161 125.111 119.914 0.061 0.000 2.370 65 V HA 0.323 4.444 4.120 0.001 0.000 0.279 65 V C -0.461 175.635 176.094 0.004 0.000 1.029 65 V CA -0.242 62.083 62.300 0.041 0.000 0.870 65 V CB 1.109 32.912 31.823 -0.035 0.000 0.984 65 V HN 0.761 nan 8.190 nan 0.000 0.451 66 D N 7.497 127.967 120.400 0.117 0.000 2.460 66 D HA 0.352 4.992 4.640 0.001 0.000 0.232 66 D C -2.308 174.107 176.300 0.192 0.000 1.079 66 D CA -1.827 52.206 54.000 0.055 0.000 0.864 66 D CB 2.476 43.334 40.800 0.097 0.000 1.048 66 D HN 0.267 nan 8.370 nan 0.000 0.523 67 P HA 0.131 nan 4.420 nan 0.000 0.244 67 P C -0.320 177.102 177.300 0.203 0.000 1.632 67 P CA -0.195 63.011 63.100 0.178 0.000 0.944 67 P CB -0.152 31.443 31.700 -0.175 0.000 1.569 68 T N 0.573 115.242 114.554 0.191 0.000 2.752 68 T HA 0.344 4.694 4.350 0.001 0.000 0.295 68 T C 0.687 175.410 174.700 0.039 0.000 0.923 68 T CA -0.087 62.105 62.100 0.153 0.000 1.112 68 T CB 0.570 69.524 68.868 0.143 0.000 0.884 68 T HN -0.038 nan 8.240 nan 0.000 0.525 69 V N 1.040 120.959 119.914 0.009 0.000 3.204 69 V HA 0.614 4.735 4.120 0.001 0.000 0.308 69 V C 0.274 176.362 176.094 -0.009 0.000 1.324 69 V CA -1.639 60.658 62.300 -0.004 0.000 1.042 69 V CB 1.644 33.475 31.823 0.013 0.000 1.167 69 V HN 0.739 nan 8.190 nan 0.000 0.478 70 M N 1.347 120.969 119.600 0.037 0.000 2.284 70 M HA 0.347 4.828 4.480 0.001 0.000 0.351 70 M C 1.110 177.456 176.300 0.076 0.000 1.443 70 M CA 1.913 57.246 55.300 0.055 0.000 1.031 70 M CB -0.226 32.445 32.600 0.118 0.000 1.893 70 M HN 1.606 nan 8.290 nan 0.000 0.456 71 G N 3.974 112.791 108.800 0.029 0.000 2.259 71 G HA2 -0.223 3.738 3.960 0.001 0.000 0.217 71 G HA3 -0.223 3.738 3.960 0.001 0.000 0.217 71 G C 0.301 175.175 174.900 -0.044 0.000 1.001 71 G CA 0.214 45.344 45.100 0.051 0.000 0.627 71 G HN 0.643 nan 8.290 nan 0.000 0.501 72 L N 0.579 121.707 121.223 -0.158 0.000 2.906 72 L HA 0.521 4.861 4.340 0.001 0.000 0.255 72 L C 1.672 178.261 176.870 -0.468 0.000 1.166 72 L CA 0.432 55.107 54.840 -0.274 0.000 0.977 72 L CB 0.630 42.475 42.059 -0.356 0.000 1.313 72 L HN 1.058 nan 8.230 nan 0.000 0.549 73 G N 1.801 110.268 108.800 -0.556 0.000 2.248 73 G HA2 -0.296 3.664 3.960 0.001 0.000 0.263 73 G HA3 -0.296 3.664 3.960 0.001 0.000 0.263 73 G C 0.263 174.729 174.900 -0.723 0.000 1.082 73 G CA -0.025 44.401 45.100 -1.123 0.000 0.863 73 G HN 0.395 nan 8.290 nan 0.000 0.495 74 R N 0.299 120.621 120.500 -0.298 0.000 2.537 74 R HA 0.284 4.624 4.340 0.001 0.000 0.281 74 R C -0.903 175.380 176.300 -0.029 0.000 0.988 74 R CA 0.658 56.692 56.100 -0.110 0.000 1.077 74 R CB 0.351 30.623 30.300 -0.046 0.000 0.932 74 R HN 0.160 nan 8.270 nan 0.000 0.409 75 D N 5.001 125.441 120.400 0.067 0.000 2.336 75 D HA 0.066 4.706 4.640 0.001 0.000 0.248 75 D C 0.428 176.843 176.300 0.190 0.000 1.326 75 D CA -0.520 53.570 54.000 0.151 0.000 0.973 75 D CB 0.984 41.916 40.800 0.220 0.000 1.255 75 D HN 0.535 nan 8.370 nan 0.000 0.558 76 I N 3.590 124.239 120.570 0.131 0.000 2.361 76 I HA -0.132 4.039 4.170 0.001 0.000 0.251 76 I C 2.103 178.296 176.117 0.128 0.000 1.133 76 I CA 1.418 62.787 61.300 0.114 0.000 1.413 76 I CB 0.167 38.211 38.000 0.073 0.000 1.073 76 I HN 0.301 nan 8.210 nan 0.000 0.424 77 R N -0.984 119.599 120.500 0.139 0.000 2.092 77 R HA -0.150 4.190 4.340 0.001 0.000 0.231 77 R C 2.292 178.691 176.300 0.165 0.000 1.119 77 R CA 1.752 57.926 56.100 0.123 0.000 0.970 77 R CB -0.558 29.804 30.300 0.103 0.000 0.864 77 R HN 0.384 nan 8.270 nan 0.000 0.440 78 F N 1.142 121.145 119.950 0.089 0.000 2.134 78 F HA -0.192 4.335 4.527 0.001 0.000 0.299 78 F C 2.090 177.984 175.800 0.156 0.000 1.097 78 F CA 1.544 59.623 58.000 0.133 0.000 1.264 78 F CB -0.028 39.065 39.000 0.154 0.000 1.001 78 F HN -0.095 nan 8.300 nan 0.000 0.479 79 M N 0.002 119.727 119.600 0.208 0.000 2.108 79 M HA -0.246 4.234 4.480 0.001 0.000 0.261 79 M C 2.193 178.504 176.300 0.019 0.000 1.066 79 M CA 2.060 57.416 55.300 0.094 0.000 1.107 79 M CB -0.619 32.066 32.600 0.142 0.000 1.356 79 M HN 0.192 nan 8.290 nan 0.000 0.406 80 E N 0.369 120.595 120.200 0.043 0.000 2.153 80 E HA -0.196 4.154 4.350 0.001 0.000 0.194 80 E C 1.890 178.499 176.600 0.015 0.000 0.988 80 E CA 1.179 57.595 56.400 0.027 0.000 0.811 80 E CB 0.167 29.889 29.700 0.036 0.000 0.746 80 E HN 0.363 nan 8.360 nan 0.000 0.466 81 K N -0.401 120.001 120.400 0.004 0.000 2.103 81 K HA -0.078 4.242 4.320 0.001 0.000 0.204 81 K C 1.987 178.687 176.600 0.166 0.000 1.052 81 K CA 0.963 57.280 56.287 0.050 0.000 0.945 81 K CB 0.200 32.683 32.500 -0.028 0.000 0.722 81 K HN 0.025 nan 8.250 nan 0.000 0.443 82 V N 0.707 120.610 119.914 -0.019 0.000 2.427 82 V HA -0.200 3.921 4.120 0.001 0.000 0.248 82 V C 2.178 178.227 176.094 -0.074 0.000 1.051 82 V CA 1.315 63.525 62.300 -0.149 0.000 1.048 82 V CB -0.205 31.458 31.823 -0.267 0.000 0.666 82 V HN 0.074 nan 8.190 nan 0.000 0.456 83 V N -0.137 119.758 119.914 -0.031 0.000 2.343 83 V HA -0.270 3.851 4.120 0.001 0.000 0.247 83 V C 2.419 178.512 176.094 -0.002 0.000 1.051 83 V CA 1.997 64.289 62.300 -0.013 0.000 1.036 83 V CB -0.679 31.145 31.823 0.001 0.000 0.654 83 V HN 0.528 nan 8.190 nan 0.000 0.451 84 K N 0.047 120.457 120.400 0.017 0.000 2.209 84 K HA -0.068 4.252 4.320 0.001 0.000 0.204 84 K C 2.069 178.689 176.600 0.033 0.000 1.048 84 K CA 1.336 57.639 56.287 0.026 0.000 0.940 84 K CB -0.246 32.275 32.500 0.034 0.000 0.729 84 K HN 0.503 nan 8.250 nan 0.000 0.451 85 A N 0.571 123.416 122.820 0.042 0.000 2.081 85 A HA -0.043 4.277 4.320 0.001 0.000 0.214 85 A C 1.989 179.556 177.584 -0.029 0.000 1.158 85 A CA 1.390 53.445 52.037 0.030 0.000 0.724 85 A CB -0.101 18.929 19.000 0.050 0.000 0.826 85 A HN 0.392 nan 8.150 nan 0.000 0.463 86 T N -6.366 108.162 114.554 -0.044 0.000 3.019 86 T HA 0.430 4.780 4.350 0.001 0.000 0.247 86 T C 1.445 176.124 174.700 -0.035 0.000 0.992 86 T CA 1.173 63.241 62.100 -0.053 0.000 1.036 86 T CB 0.204 69.029 68.868 -0.073 0.000 1.063 86 T HN 1.612 nan 8.240 nan 0.000 0.476 87 G N 1.463 110.249 108.800 -0.023 0.000 2.141 87 G HA2 -0.176 3.784 3.960 0.001 0.000 0.231 87 G HA3 -0.176 3.784 3.960 0.001 0.000 0.231 87 G C -0.039 174.855 174.900 -0.011 0.000 0.984 87 G CA -0.017 45.074 45.100 -0.015 0.000 0.660 87 G HN 0.764 nan 8.290 nan 0.000 0.525 88 I N 1.104 121.668 120.570 -0.011 0.000 2.754 88 I HA 0.341 4.511 4.170 0.001 0.000 0.285 88 I C 0.170 176.292 176.117 0.008 0.000 1.166 88 I CA -0.881 60.420 61.300 0.002 0.000 1.417 88 I CB 0.417 38.421 38.000 0.006 0.000 1.382 88 I HN 0.126 nan 8.210 nan 0.000 0.588 89 N N 6.860 125.569 118.700 0.015 0.000 2.411 89 N HA 0.278 5.019 4.740 0.001 0.000 0.259 89 N C -1.095 174.425 175.510 0.017 0.000 1.103 89 N CA -0.203 52.852 53.050 0.009 0.000 0.954 89 N CB 0.630 39.120 38.487 0.004 0.000 1.085 89 N HN 0.422 nan 8.380 nan 0.000 0.485 90 L N 3.554 124.787 121.223 0.016 0.000 2.333 90 L HA 0.467 4.807 4.340 0.001 0.000 0.280 90 L C -1.072 175.823 176.870 0.041 0.000 1.004 90 L CA -0.759 54.103 54.840 0.037 0.000 0.820 90 L CB 1.672 43.757 42.059 0.043 0.000 1.247 90 L HN 0.178 nan 8.230 nan 0.000 0.416 91 V N 5.320 125.278 119.914 0.073 0.000 2.333 91 V HA 0.745 4.866 4.120 0.001 0.000 0.274 91 V C 0.565 176.820 176.094 0.268 0.000 1.028 91 V CA -0.416 61.963 62.300 0.132 0.000 0.851 91 V CB 0.813 32.698 31.823 0.103 0.000 1.000 91 V HN 0.924 nan 8.190 nan 0.000 0.456 92 A N 4.046 126.954 122.820 0.148 0.000 2.302 92 A HA 0.897 5.218 4.320 0.001 0.000 0.285 92 A C 0.529 177.964 177.584 -0.249 0.000 1.105 92 A CA 0.169 52.233 52.037 0.046 0.000 0.816 92 A CB 1.054 20.057 19.000 0.004 0.000 1.067 92 A HN 1.009 nan 8.150 nan 0.000 0.489 93 G N -1.014 107.430 108.800 -0.594 0.000 2.685 93 G HA2 0.595 4.555 3.960 0.001 0.000 0.298 93 G HA3 0.595 4.555 3.960 0.001 0.000 0.298 93 G C -0.449 174.114 174.900 -0.563 0.000 1.277 93 G CA 0.046 44.388 45.100 -1.264 0.000 0.986 93 G HN 0.893 nan 8.290 nan 0.000 0.487 94 T N -2.152 112.090 114.554 -0.520 0.000 2.910 94 T HA 0.835 5.185 4.350 0.001 0.000 0.287 94 T C 0.258 174.695 174.700 -0.438 0.000 1.050 94 T CA 0.840 62.757 62.100 -0.305 0.000 1.011 94 T CB 1.334 70.113 68.868 -0.150 0.000 1.195 94 T HN 2.213 nan 8.240 nan 0.000 0.540 95 G N 0.407 108.915 108.800 -0.487 0.000 2.334 95 G HA2 0.253 4.213 3.960 0.001 0.000 0.315 95 G HA3 0.253 4.213 3.960 0.001 0.000 0.315 95 G C -1.932 172.924 174.900 -0.074 0.000 1.284 95 G CA -0.524 44.191 45.100 -0.642 0.000 0.985 95 G HN 0.864 nan 8.290 nan 0.000 0.504 96 I N -0.044 120.545 120.570 0.032 0.000 2.571 96 I HA 0.375 4.545 4.170 0.001 0.000 0.289 96 I C -1.395 174.813 176.117 0.152 0.000 1.115 96 I CA -0.663 60.720 61.300 0.139 0.000 1.045 96 I CB 2.501 40.585 38.000 0.141 0.000 1.238 96 I HN 0.603 nan 8.210 nan 0.000 0.424 97 Y N 8.417 128.742 120.300 0.042 0.000 2.491 97 Y HA 0.693 5.244 4.550 0.001 0.000 0.334 97 Y C -0.552 175.367 175.900 0.031 0.000 0.969 97 Y CA -0.682 57.450 58.100 0.054 0.000 1.241 97 Y CB 0.621 39.112 38.460 0.053 0.000 1.105 97 Y HN 0.406 nan 8.280 nan 0.000 0.503 98 I N 1.249 121.765 120.570 -0.091 0.000 2.969 98 I HA 0.425 4.595 4.170 0.001 0.000 0.307 98 I C -1.151 175.012 176.117 0.077 0.000 1.149 98 I CA -0.957 60.317 61.300 -0.045 0.000 1.008 98 I CB 1.936 39.924 38.000 -0.019 0.000 1.232 98 I HN 0.263 nan 8.210 nan 0.000 0.435 99 Y N 1.986 122.192 120.300 -0.157 0.000 2.539 99 Y HA 0.411 4.961 4.550 0.001 0.000 0.284 99 Y C 1.434 177.288 175.900 -0.076 0.000 1.134 99 Y CA 0.454 58.479 58.100 -0.125 0.000 1.251 99 Y CB 0.051 38.455 38.460 -0.094 0.000 1.260 99 Y HN 0.515 nan 8.280 nan 0.000 0.528 100 I N -0.826 119.806 120.570 0.102 0.000 3.744 100 I HA 0.099 4.270 4.170 0.001 0.000 0.240 100 I C -0.481 175.641 176.117 0.008 0.000 1.096 100 I CA 0.078 61.403 61.300 0.042 0.000 1.558 100 I CB 0.027 38.048 38.000 0.036 0.000 1.531 100 I HN -0.109 nan 8.210 nan 0.000 0.459 101 D N 0.980 121.373 120.400 -0.012 0.000 2.419 101 D HA 0.530 5.170 4.640 0.001 0.000 0.234 101 D C -0.631 175.635 176.300 -0.056 0.000 1.014 101 D CA -0.516 53.464 54.000 -0.033 0.000 0.919 101 D CB 1.486 42.262 40.800 -0.040 0.000 1.366 101 D HN -0.033 nan 8.370 nan 0.000 0.490 102 L N 0.143 121.335 121.223 -0.053 0.000 2.439 102 L HA 0.384 4.724 4.340 0.001 0.000 0.261 102 L C -1.962 174.902 176.870 -0.010 0.000 1.153 102 L CA -1.733 53.087 54.840 -0.034 0.000 0.808 102 L CB 0.608 42.623 42.059 -0.073 0.000 1.126 102 L HN 0.228 nan 8.230 nan 0.000 0.460 103 P HA -0.007 nan 4.420 nan 0.000 0.269 103 P C 0.178 177.522 177.300 0.073 0.000 1.217 103 P CA -0.051 63.047 63.100 -0.002 0.000 0.783 103 P CB 0.302 32.118 31.700 0.193 0.000 0.898 104 F N -0.457 119.600 119.950 0.178 0.000 2.307 104 F HA -0.154 4.373 4.527 0.001 0.000 0.301 104 F C 2.274 178.125 175.800 0.084 0.000 1.076 104 F CA 1.132 59.203 58.000 0.118 0.000 1.383 104 F CB -1.466 37.578 39.000 0.074 0.000 1.055 104 F HN 0.384 nan 8.300 nan 0.000 0.526 105 Y N -0.085 120.258 120.300 0.071 0.000 2.193 105 Y HA -0.290 4.261 4.550 0.001 0.000 0.285 105 Y C 1.639 177.390 175.900 -0.249 0.000 1.166 105 Y CA 1.510 59.502 58.100 -0.181 0.000 1.181 105 Y CB -0.818 37.379 38.460 -0.438 0.000 0.976 105 Y HN 0.044 nan 8.280 nan 0.000 0.520 106 F N 0.146 120.122 119.950 0.042 0.000 2.797 106 F HA 0.133 4.660 4.527 0.001 0.000 0.302 106 F C 0.464 176.230 175.800 -0.057 0.000 1.130 106 F CA -0.222 57.751 58.000 -0.046 0.000 1.387 106 F CB -0.266 38.770 39.000 0.060 0.000 1.107 106 F HN -0.174 nan 8.300 nan 0.000 0.577 107 L N 1.413 122.697 121.223 0.102 0.000 2.513 107 L HA -0.055 4.285 4.340 0.001 0.000 0.272 107 L C 1.000 177.872 176.870 0.003 0.000 1.187 107 L CA 0.451 55.336 54.840 0.075 0.000 0.895 107 L CB -0.192 41.926 42.059 0.099 0.000 1.147 107 L HN 0.360 nan 8.230 nan 0.000 0.483 108 N N 2.337 121.046 118.700 0.016 0.000 2.747 108 N HA -0.188 4.552 4.740 0.001 0.000 0.249 108 N C -0.373 175.120 175.510 -0.029 0.000 1.107 108 N CA 0.569 53.614 53.050 -0.008 0.000 0.707 108 N CB -0.297 38.177 38.487 -0.022 0.000 1.054 108 N HN 0.588 nan 8.380 nan 0.000 0.555 109 R N 0.679 121.177 120.500 -0.003 0.000 2.514 109 R HA 0.349 4.689 4.340 0.001 0.000 0.301 109 R C 0.400 176.727 176.300 0.044 0.000 0.962 109 R CA -0.462 55.639 56.100 0.001 0.000 0.882 109 R CB 1.670 31.965 30.300 -0.009 0.000 1.143 109 R HN 0.154 nan 8.270 nan 0.000 0.452 110 S N 1.622 117.336 115.700 0.023 0.000 2.645 110 S HA 0.205 4.675 4.470 0.001 0.000 0.266 110 S C 1.492 176.102 174.600 0.017 0.000 1.258 110 S CA -0.689 57.521 58.200 0.017 0.000 0.990 110 S CB 0.653 63.856 63.200 0.005 0.000 0.967 110 S HN 0.589 nan 8.310 nan 0.000 0.556 111 I N 0.654 121.225 120.570 0.001 0.000 2.361 111 I HA -0.182 3.988 4.170 0.001 0.000 0.251 111 I C 1.805 177.902 176.117 -0.032 0.000 1.133 111 I CA 1.549 62.840 61.300 -0.016 0.000 1.413 111 I CB -0.583 37.413 38.000 -0.007 0.000 1.073 111 I HN 0.681 nan 8.210 nan 0.000 0.424 112 D N 0.542 120.933 120.400 -0.016 0.000 2.144 112 D HA -0.200 4.441 4.640 0.001 0.000 0.200 112 D C 2.066 178.349 176.300 -0.028 0.000 0.978 112 D CA 1.259 55.247 54.000 -0.019 0.000 0.833 112 D CB -0.018 40.779 40.800 -0.004 0.000 0.961 112 D HN 0.528 nan 8.370 nan 0.000 0.470 113 E N 0.391 120.585 120.200 -0.009 0.000 2.358 113 E HA -0.065 4.286 4.350 0.001 0.000 0.195 113 E C 1.855 178.462 176.600 0.011 0.000 1.010 113 E CA 0.434 56.840 56.400 0.009 0.000 0.856 113 E CB -0.142 29.575 29.700 0.028 0.000 0.795 113 E HN 0.341 nan 8.360 nan 0.000 0.504 114 I N 1.901 122.454 120.570 -0.027 0.000 2.233 114 I HA -0.164 4.006 4.170 0.001 0.000 0.243 114 I C 2.670 178.413 176.117 -0.622 0.000 1.093 114 I CA 1.041 62.238 61.300 -0.173 0.000 1.380 114 I CB -0.283 37.594 38.000 -0.204 0.000 1.067 114 I HN 0.151 nan 8.210 nan 0.000 0.413 115 A N 0.312 122.866 122.820 -0.443 0.000 2.019 115 A HA -0.210 4.111 4.320 0.001 0.000 0.219 115 A C 1.899 179.362 177.584 -0.201 0.000 1.164 115 A CA 1.696 53.500 52.037 -0.389 0.000 0.644 115 A CB -0.503 18.433 19.000 -0.106 0.000 0.805 115 A HN 0.338 nan 8.150 nan 0.000 0.449 116 D N 0.120 120.448 120.400 -0.121 0.000 2.178 116 D HA -0.097 4.543 4.640 0.001 0.000 0.201 116 D C 1.877 178.194 176.300 0.029 0.000 0.980 116 D CA 0.924 54.916 54.000 -0.013 0.000 0.842 116 D CB -0.173 40.631 40.800 0.007 0.000 0.948 116 D HN 0.501 nan 8.370 nan 0.000 0.472 117 L N -0.194 121.000 121.223 -0.048 0.000 2.109 117 L HA -0.109 4.231 4.340 0.001 0.000 0.207 117 L C 2.314 179.336 176.870 0.253 0.000 1.086 117 L CA 0.556 55.430 54.840 0.056 0.000 0.760 117 L CB -0.384 41.697 42.059 0.038 0.000 0.910 117 L HN -0.053 nan 8.230 nan 0.000 0.437 118 F N 0.523 120.532 119.950 0.098 0.000 2.084 118 F HA -0.149 4.378 4.527 0.001 0.000 0.296 118 F C 2.458 178.300 175.800 0.070 0.000 1.111 118 F CA 0.713 58.754 58.000 0.069 0.000 1.224 118 F CB -1.169 37.861 39.000 0.049 0.000 0.991 118 F HN -0.074 nan 8.300 nan 0.000 0.471 119 I N -0.438 120.286 120.570 0.257 0.000 2.264 119 I HA -0.356 3.814 4.170 0.001 0.000 0.248 119 I C 2.530 178.729 176.117 0.137 0.000 1.111 119 I CA 1.811 63.205 61.300 0.156 0.000 1.382 119 I CB -0.646 37.420 38.000 0.109 0.000 1.060 119 I HN 0.195 nan 8.210 nan 0.000 0.418 120 H N 1.120 120.237 119.070 0.079 0.000 2.290 120 H HA -0.218 4.339 4.556 0.001 0.000 0.298 120 H C 1.840 177.203 175.328 0.058 0.000 1.087 120 H CA 2.267 58.351 56.048 0.059 0.000 1.291 120 H CB 0.013 29.807 29.762 0.053 0.000 1.369 120 H HN 0.214 nan 8.280 nan 0.000 0.492 121 D N -0.034 120.498 120.400 0.220 0.000 2.144 121 D HA -0.117 4.523 4.640 0.001 0.000 0.199 121 D C 2.314 178.626 176.300 0.020 0.000 0.984 121 D CA 1.360 55.434 54.000 0.123 0.000 0.834 121 D CB -0.139 40.745 40.800 0.140 0.000 0.955 121 D HN 0.507 nan 8.370 nan 0.000 0.465 122 I N 0.272 120.865 120.570 0.038 0.000 2.286 122 I HA -0.181 3.989 4.170 0.001 0.000 0.245 122 I C 2.105 178.217 176.117 -0.007 0.000 1.104 122 I CA 1.141 62.450 61.300 0.016 0.000 1.397 122 I CB 0.045 38.071 38.000 0.044 0.000 1.072 122 I HN -0.116 nan 8.210 nan 0.000 0.417 123 K N -0.398 119.987 120.400 -0.025 0.000 2.308 123 K HA 0.029 4.349 4.320 0.001 0.000 0.197 123 K C 1.842 178.387 176.600 -0.093 0.000 1.049 123 K CA 0.487 56.748 56.287 -0.042 0.000 0.991 123 K CB 0.353 32.841 32.500 -0.020 0.000 0.836 123 K HN 0.176 nan 8.250 nan 0.000 0.500 124 E N -0.602 119.482 120.200 -0.193 0.000 2.228 124 E HA 0.135 4.486 4.350 0.001 0.000 0.197 124 E C 0.144 176.622 176.600 -0.203 0.000 0.909 124 E CA 0.320 56.567 56.400 -0.254 0.000 0.911 124 E CB 1.025 30.433 29.700 -0.486 0.000 0.887 124 E HN 0.228 nan 8.360 nan 0.000 0.481 125 G N -0.022 108.647 108.800 -0.217 0.000 2.361 125 G HA2 0.137 4.097 3.960 0.001 0.000 0.305 125 G HA3 0.137 4.097 3.960 0.001 0.000 0.305 125 G C -1.540 173.368 174.900 0.013 0.000 1.367 125 G CA -0.888 44.167 45.100 -0.075 0.000 0.951 125 G HN 0.069 nan 8.290 nan 0.000 0.615 126 I N 0.956 121.553 120.570 0.045 0.000 2.339 126 I HA 0.374 4.544 4.170 0.001 0.000 0.290 126 I C 0.705 176.872 176.117 0.082 0.000 0.994 126 I CA -0.223 61.124 61.300 0.078 0.000 1.191 126 I CB 1.551 39.576 38.000 0.043 0.000 1.343 126 I HN 0.771 nan 8.210 nan 0.000 0.458 127 Q N 4.439 124.298 119.800 0.098 0.000 2.468 127 Q HA -0.233 4.107 4.340 0.001 0.000 0.289 127 Q C 0.982 177.022 176.000 0.067 0.000 1.299 127 Q CA 0.711 56.556 55.803 0.070 0.000 0.838 127 Q CB -1.374 27.398 28.738 0.057 0.000 1.195 127 Q HN 1.232 nan 8.270 nan 0.000 0.456 128 G N -1.781 107.072 108.800 0.089 0.000 2.148 128 G HA2 -0.331 3.629 3.960 0.001 0.000 0.254 128 G HA3 -0.331 3.629 3.960 0.001 0.000 0.254 128 G C 0.233 175.164 174.900 0.051 0.000 0.981 128 G CA 0.540 45.682 45.100 0.070 0.000 0.670 128 G HN 0.406 nan 8.290 nan 0.000 0.528 129 T N -0.531 114.052 114.554 0.049 0.000 2.919 129 T HA 0.613 4.964 4.350 0.001 0.000 0.282 129 T C 1.439 176.151 174.700 0.019 0.000 1.020 129 T CA -0.515 61.605 62.100 0.033 0.000 0.994 129 T CB 1.471 70.359 68.868 0.033 0.000 1.180 129 T HN 0.085 nan 8.240 nan 0.000 0.566 130 L N 0.640 121.869 121.223 0.011 0.000 2.628 130 L HA 0.254 4.595 4.340 0.001 0.000 0.229 130 L C 0.183 177.052 176.870 -0.003 0.000 1.137 130 L CA -0.022 54.817 54.840 -0.002 0.000 0.909 130 L CB -0.463 41.594 42.059 -0.002 0.000 1.137 130 L HN 0.505 nan 8.230 nan 0.000 0.470 131 N N 1.122 119.826 118.700 0.006 0.000 2.470 131 N HA 0.178 4.918 4.740 0.001 0.000 0.268 131 N C -0.473 175.036 175.510 -0.001 0.000 1.136 131 N CA 0.066 53.119 53.050 0.006 0.000 0.961 131 N CB 0.773 39.270 38.487 0.017 0.000 1.067 131 N HN 0.074 nan 8.380 nan 0.000 0.468 132 K N 1.311 121.706 120.400 -0.008 0.000 2.156 132 K HA 0.553 4.873 4.320 0.001 0.000 0.254 132 K C -0.557 176.031 176.600 -0.020 0.000 0.950 132 K CA -0.864 55.414 56.287 -0.015 0.000 0.849 132 K CB 1.615 34.106 32.500 -0.016 0.000 1.100 132 K HN 0.512 nan 8.250 nan 0.000 0.434 133 A N 1.105 123.902 122.820 -0.038 0.000 2.450 133 A HA 0.309 4.629 4.320 0.001 0.000 0.255 133 A C 0.976 178.541 177.584 -0.032 0.000 1.096 133 A CA 0.026 52.007 52.037 -0.094 0.000 0.778 133 A CB 0.118 19.029 19.000 -0.148 0.000 1.031 133 A HN 0.942 nan 8.150 nan 0.000 0.494 134 G N 1.125 109.942 108.800 0.028 0.000 3.088 134 G HA2 0.442 4.402 3.960 0.001 0.000 0.217 134 G HA3 0.442 4.402 3.960 0.001 0.000 0.217 134 G C 0.018 175.183 174.900 0.441 0.000 1.159 134 G CA 0.612 45.851 45.100 0.232 0.000 0.760 134 G HN 1.078 nan 8.290 nan 0.000 0.550 135 F N -2.420 117.602 119.950 0.120 0.000 2.773 135 F HA 0.742 5.270 4.527 0.001 0.000 0.314 135 F C -1.094 174.693 175.800 -0.023 0.000 1.160 135 F CA -1.679 56.351 58.000 0.050 0.000 0.920 135 F CB 0.895 39.953 39.000 0.096 0.000 1.323 135 F HN -0.105 nan 8.300 nan 0.000 0.457 139 A N 1.877 124.719 122.820 0.037 0.000 2.556 139 A HA 1.099 5.419 4.320 0.001 0.000 0.294 139 A C -1.050 176.511 177.584 -0.037 0.000 1.091 139 A CA -0.226 51.799 52.037 -0.020 0.000 0.704 139 A CB 1.736 20.482 19.000 -0.424 0.000 1.300 139 A HN 2.420 nan 8.150 nan 0.000 0.406 140 A N 0.668 123.479 122.820 -0.015 0.000 2.577 140 A HA 0.723 5.044 4.320 0.001 0.000 0.297 140 A C -1.045 176.433 177.584 -0.176 0.000 1.060 140 A CA -0.154 51.822 52.037 -0.101 0.000 0.697 140 A CB 1.387 20.357 19.000 -0.050 0.000 1.281 140 A HN 0.857 nan 8.150 nan 0.000 0.402 141 D N -0.321 119.849 120.400 -0.384 0.000 3.543 141 D HA 0.240 4.880 4.640 0.001 0.000 0.249 141 D C 0.853 177.004 176.300 -0.249 0.000 1.444 141 D CA -0.129 53.612 54.000 -0.432 0.000 1.032 141 D CB 0.547 40.715 40.800 -1.054 0.000 1.283 141 D HN 0.570 nan 8.370 nan 0.000 0.639 142 E N 0.099 120.175 120.200 -0.207 0.000 2.070 142 E HA -0.150 4.200 4.350 0.001 0.000 0.197 142 E C -0.973 175.588 176.600 -0.065 0.000 1.004 142 E CA 1.383 57.732 56.400 -0.086 0.000 0.805 142 E CB -0.678 29.006 29.700 -0.026 0.000 0.744 142 E HN 0.233 nan 8.360 nan 0.000 0.451 143 P HA -0.007 nan 4.420 nan 0.000 0.231 143 P C 0.392 177.669 177.300 -0.038 0.000 1.158 143 P CA 1.173 64.256 63.100 -0.030 0.000 0.763 143 P CB 0.068 31.768 31.700 -0.001 0.000 0.805 144 G N 0.314 109.078 108.800 -0.061 0.000 2.642 144 G HA2 -0.222 3.739 3.960 0.001 0.000 0.231 144 G HA3 -0.222 3.739 3.960 0.001 0.000 0.231 144 G C -0.492 174.385 174.900 -0.039 0.000 1.338 144 G CA -0.647 44.424 45.100 -0.048 0.000 0.883 144 G HN 0.098 nan 8.290 nan 0.000 0.570 145 I N 2.883 123.438 120.570 -0.025 0.000 2.293 145 I HA 0.247 4.417 4.170 0.001 0.000 0.299 145 I C 1.721 177.832 176.117 -0.011 0.000 1.153 145 I CA 0.640 61.930 61.300 -0.016 0.000 1.302 145 I CB -1.080 36.914 38.000 -0.009 0.000 1.460 145 I HN 0.806 nan 8.210 nan 0.000 0.552 146 T N 2.230 116.777 114.554 -0.010 0.000 2.816 146 T HA 0.249 4.599 4.350 0.001 0.000 0.282 146 T C 1.261 175.959 174.700 -0.004 0.000 0.993 146 T CA -0.538 61.559 62.100 -0.005 0.000 0.994 146 T CB 1.682 70.550 68.868 -0.001 0.000 1.025 146 T HN 0.281 nan 8.240 nan 0.000 0.529 147 K N 0.349 120.748 120.400 -0.001 0.000 2.063 147 K HA -0.085 4.236 4.320 0.001 0.000 0.208 147 K C 1.891 178.488 176.600 -0.006 0.000 1.048 147 K CA 1.704 57.991 56.287 -0.000 0.000 0.928 147 K CB -0.460 32.043 32.500 0.005 0.000 0.713 147 K HN 0.604 nan 8.250 nan 0.000 0.442 148 D N -0.695 119.699 120.400 -0.011 0.000 2.149 148 D HA -0.073 4.567 4.640 0.001 0.000 0.201 148 D C 1.808 178.086 176.300 -0.036 0.000 0.972 148 D CA 0.638 54.621 54.000 -0.029 0.000 0.835 148 D CB -0.070 40.709 40.800 -0.034 0.000 0.966 148 D HN -0.097 nan 8.370 nan 0.000 0.476 149 V N 1.024 120.925 119.914 -0.021 0.000 2.343 149 V HA -0.220 3.900 4.120 0.001 0.000 0.247 149 V C 2.422 178.513 176.094 -0.005 0.000 1.051 149 V CA 1.721 64.012 62.300 -0.015 0.000 1.036 149 V CB -0.354 31.461 31.823 -0.014 0.000 0.654 149 V HN 0.237 nan 8.190 nan 0.000 0.451 150 E N -0.030 120.168 120.200 -0.003 0.000 2.110 150 E HA -0.237 4.114 4.350 0.001 0.000 0.193 150 E C 2.299 178.903 176.600 0.007 0.000 0.988 150 E CA 1.129 57.532 56.400 0.005 0.000 0.804 150 E CB -0.011 29.691 29.700 0.003 0.000 0.745 150 E HN 0.537 nan 8.360 nan 0.000 0.458 151 K N 0.086 120.483 120.400 -0.006 0.000 2.063 151 K HA -0.144 4.176 4.320 0.001 0.000 0.208 151 K C 2.174 178.773 176.600 -0.002 0.000 1.048 151 K CA 1.518 57.798 56.287 -0.013 0.000 0.928 151 K CB -0.095 32.383 32.500 -0.038 0.000 0.713 151 K HN 0.108 nan 8.250 nan 0.000 0.442 152 V N 1.746 121.662 119.914 0.004 0.000 2.358 152 V HA -0.219 3.901 4.120 0.001 0.000 0.246 152 V C 2.235 178.408 176.094 0.132 0.000 1.047 152 V CA 1.470 63.816 62.300 0.077 0.000 1.035 152 V CB -0.438 31.420 31.823 0.060 0.000 0.658 152 V HN 0.246 nan 8.190 nan 0.000 0.452 153 I N -0.154 120.461 120.570 0.075 0.000 2.163 153 I HA -0.258 3.912 4.170 0.001 0.000 0.243 153 I C 2.770 178.936 176.117 0.081 0.000 1.085 153 I CA 1.732 63.076 61.300 0.072 0.000 1.347 153 I CB -0.419 37.606 38.000 0.042 0.000 1.044 153 I HN 0.206 nan 8.210 nan 0.000 0.408 154 R N 0.595 121.132 120.500 0.062 0.000 2.115 154 R HA -0.038 4.302 4.340 0.001 0.000 0.226 154 R C 2.409 178.752 176.300 0.073 0.000 1.100 154 R CA 1.170 57.303 56.100 0.054 0.000 0.980 154 R CB -0.363 29.956 30.300 0.031 0.000 0.875 154 R HN 0.360 nan 8.270 nan 0.000 0.445 155 A N 1.338 124.214 122.820 0.094 0.000 1.930 155 A HA -0.055 4.265 4.320 0.001 0.000 0.217 155 A C 2.345 180.093 177.584 0.274 0.000 1.175 155 A CA 1.513 53.612 52.037 0.102 0.000 0.627 155 A CB -0.451 18.546 19.000 -0.006 0.000 0.815 155 A HN 0.361 nan 8.150 nan 0.000 0.443 156 A N -0.139 122.883 122.820 0.337 0.000 1.930 156 A HA 0.213 4.533 4.320 0.001 0.000 0.217 156 A C 2.450 180.129 177.584 0.158 0.000 1.175 156 A CA 1.822 54.022 52.037 0.272 0.000 0.627 156 A CB -0.862 18.221 19.000 0.138 0.000 0.815 156 A HN 0.978 nan 8.150 nan 0.000 0.443 157 A N 0.095 122.984 122.820 0.114 0.000 1.902 157 A HA -0.079 4.242 4.320 0.001 0.000 0.217 157 A C 2.095 179.723 177.584 0.072 0.000 1.181 157 A CA 1.503 53.584 52.037 0.073 0.000 0.623 157 A CB -0.579 18.453 19.000 0.053 0.000 0.818 157 A HN 0.497 nan 8.150 nan 0.000 0.443 158 I N -0.294 120.325 120.570 0.083 0.000 2.179 158 I HA -0.272 3.898 4.170 0.001 0.000 0.242 158 I C 2.977 179.146 176.117 0.086 0.000 1.088 158 I CA 1.055 62.397 61.300 0.069 0.000 1.357 158 I CB -0.357 37.675 38.000 0.052 0.000 1.051 158 I HN 0.356 nan 8.210 nan 0.000 0.409 159 A N 1.067 123.971 122.820 0.139 0.000 1.902 159 A HA -0.285 4.036 4.320 0.001 0.000 0.217 159 A C 2.046 179.688 177.584 0.097 0.000 1.181 159 A CA 2.423 54.553 52.037 0.155 0.000 0.623 159 A CB -0.989 18.183 19.000 0.285 0.000 0.818 159 A HN 0.544 nan 8.150 nan 0.000 0.443 160 N N -0.250 118.497 118.700 0.078 0.000 2.058 160 N HA -0.184 4.557 4.740 0.001 0.000 0.191 160 N C 1.642 177.169 175.510 0.028 0.000 1.037 160 N CA 2.101 55.173 53.050 0.037 0.000 0.848 160 N CB -0.298 38.201 38.487 0.019 0.000 1.021 160 N HN 0.478 nan 8.380 nan 0.000 0.422 161 K N -0.556 119.863 120.400 0.033 0.000 2.152 161 K HA -0.181 4.140 4.320 0.001 0.000 0.206 161 K C 1.716 178.331 176.600 0.026 0.000 1.048 161 K CA 1.389 57.691 56.287 0.025 0.000 0.933 161 K CB -0.086 32.430 32.500 0.026 0.000 0.721 161 K HN 0.298 nan 8.250 nan 0.000 0.447 162 E N -0.038 120.184 120.200 0.036 0.000 2.122 162 E HA -0.083 4.268 4.350 0.001 0.000 0.190 162 E C 1.603 178.223 176.600 0.033 0.000 0.977 162 E CA 1.515 57.936 56.400 0.036 0.000 0.820 162 E CB 0.261 29.988 29.700 0.045 0.000 0.770 162 E HN 0.330 nan 8.360 nan 0.000 0.462 163 T N -3.345 111.232 114.554 0.037 0.000 2.959 163 T HA 0.257 4.608 4.350 0.001 0.000 0.254 163 T C 0.525 175.241 174.700 0.027 0.000 1.003 163 T CA 0.202 62.322 62.100 0.035 0.000 0.950 163 T CB 0.043 68.939 68.868 0.046 0.000 1.090 163 T HN 0.132 nan 8.240 nan 0.000 0.503 164 K N 0.670 121.080 120.400 0.017 0.000 3.391 164 K HA -0.125 4.195 4.320 0.001 0.000 0.307 164 K C 0.162 176.751 176.600 -0.017 0.000 1.304 164 K CA 0.515 56.801 56.287 -0.001 0.000 0.904 164 K CB -2.586 29.916 32.500 0.004 0.000 1.293 164 K HN 0.658 nan 8.250 nan 0.000 0.470 165 V N -1.036 118.876 119.914 -0.003 0.000 2.649 165 V HA 0.477 4.597 4.120 0.001 0.000 0.292 165 V C -1.528 174.499 176.094 -0.113 0.000 1.055 165 V CA -1.541 60.753 62.300 -0.010 0.000 1.023 165 V CB 0.805 32.665 31.823 0.062 0.000 0.992 165 V HN -0.079 nan 8.190 nan 0.000 0.480 166 P HA 0.461 nan 4.420 nan 0.000 0.275 166 P C -0.734 176.422 177.300 -0.240 0.000 1.266 166 P CA -0.428 62.333 63.100 -0.565 0.000 0.793 166 P CB 1.008 31.702 31.700 -1.678 0.000 1.074 167 I N 0.686 121.184 120.570 -0.119 0.000 2.418 167 I HA 0.368 4.538 4.170 0.001 0.000 0.287 167 I C 0.237 176.488 176.117 0.223 0.000 1.008 167 I CA -0.735 60.617 61.300 0.087 0.000 1.104 167 I CB 1.296 39.334 38.000 0.062 0.000 1.264 167 I HN 0.103 nan 8.210 nan 0.000 0.438 168 I N 5.391 126.099 120.570 0.230 0.000 2.359 168 I HA 0.364 4.534 4.170 0.001 0.000 0.294 168 I C 0.423 176.623 176.117 0.139 0.000 0.987 168 I CA -0.254 61.135 61.300 0.147 0.000 1.225 168 I CB 1.848 39.849 38.000 0.002 0.000 1.366 168 I HN 0.580 nan 8.210 nan 0.000 0.466 169 T N 1.612 116.216 114.554 0.083 0.000 2.908 169 T HA 0.439 4.790 4.350 0.001 0.000 0.290 169 T C -0.838 173.895 174.700 0.055 0.000 1.034 169 T CA -0.714 61.437 62.100 0.086 0.000 1.010 169 T CB 1.574 70.466 68.868 0.039 0.000 1.068 169 T HN 0.626 nan 8.240 nan 0.000 0.481 170 H N 1.041 120.134 119.070 0.039 0.000 2.458 170 H HA 0.673 5.229 4.556 0.001 0.000 0.330 170 H C -0.256 175.074 175.328 0.003 0.000 1.111 170 H CA -0.049 56.026 56.048 0.045 0.000 1.245 170 H CB 1.086 31.056 29.762 0.347 0.000 1.456 170 H HN 0.976 nan 8.280 nan 0.000 0.488 171 S N 4.055 119.580 115.700 -0.291 0.000 2.607 171 S HA 0.266 4.737 4.470 0.001 0.000 0.273 171 S C -1.126 173.332 174.600 -0.236 0.000 1.148 171 S CA -1.296 56.806 58.200 -0.164 0.000 0.833 171 S CB 1.532 64.670 63.200 -0.103 0.000 1.130 171 S HN 0.743 nan 8.310 nan 0.000 0.470 172 N N 0.610 119.209 118.700 -0.168 0.000 2.426 172 N HA 0.394 5.135 4.740 0.001 0.000 0.257 172 N C 1.020 176.408 175.510 -0.204 0.000 1.002 172 N CA 0.041 52.978 53.050 -0.190 0.000 0.942 172 N CB 1.628 40.036 38.487 -0.131 0.000 1.112 172 N HN 0.812 nan 8.380 nan 0.000 0.499 173 A N 3.844 126.463 122.820 -0.336 0.000 2.125 173 A HA -0.124 4.197 4.320 0.001 0.000 0.219 173 A C 0.974 178.255 177.584 -0.505 0.000 1.156 173 A CA 1.107 52.910 52.037 -0.391 0.000 0.671 173 A CB -0.313 18.375 19.000 -0.521 0.000 0.794 173 A HN 0.777 nan 8.150 nan 0.000 0.459 174 H N -0.753 118.214 119.070 -0.172 0.000 2.549 174 H HA 0.102 4.658 4.556 0.001 0.000 0.279 174 H C 0.593 175.788 175.328 -0.222 0.000 1.018 174 H CA 0.765 56.691 56.048 -0.204 0.000 1.175 174 H CB -0.239 29.445 29.762 -0.130 0.000 1.485 174 H HN 0.960 nan 8.280 nan 0.000 0.543 175 N N -0.317 118.290 118.700 -0.155 0.000 2.232 175 N HA -0.033 4.707 4.740 0.001 0.000 0.240 175 N C -0.444 174.992 175.510 -0.122 0.000 1.307 175 N CA -0.247 52.730 53.050 -0.122 0.000 0.859 175 N CB 0.584 39.031 38.487 -0.067 0.000 1.260 175 N HN -0.222 nan 8.380 nan 0.000 0.501 176 N N -0.160 118.434 118.700 -0.177 0.000 2.936 176 N HA -0.207 4.533 4.740 0.001 0.000 0.236 176 N C 1.046 176.595 175.510 0.064 0.000 0.930 176 N CA 1.935 54.977 53.050 -0.014 0.000 0.966 176 N CB -1.888 36.591 38.487 -0.014 0.000 1.090 176 N HN 0.692 nan 8.380 nan 0.000 0.592 177 T N -4.004 110.560 114.554 0.016 0.000 2.759 177 T HA -0.078 4.273 4.350 0.001 0.000 0.269 177 T C 2.061 176.779 174.700 0.029 0.000 1.042 177 T CA 1.621 63.725 62.100 0.007 0.000 1.140 177 T CB -0.807 68.042 68.868 -0.031 0.000 0.864 177 T HN 0.422 nan 8.240 nan 0.000 0.455 178 G N 1.412 110.249 108.800 0.063 0.000 2.418 178 G HA2 -0.091 3.869 3.960 0.001 0.000 0.217 178 G HA3 -0.091 3.869 3.960 0.001 0.000 0.217 178 G C 1.451 176.358 174.900 0.011 0.000 1.158 178 G CA 0.883 46.000 45.100 0.028 0.000 0.771 178 G HN 0.463 nan 8.290 nan 0.000 0.545 179 L N 0.473 121.737 121.223 0.068 0.000 2.056 179 L HA 0.041 4.382 4.340 0.001 0.000 0.207 179 L C 2.617 179.500 176.870 0.022 0.000 1.078 179 L CA 1.704 56.558 54.840 0.024 0.000 0.749 179 L CB -0.297 41.831 42.059 0.115 0.000 0.901 179 L HN 0.110 nan 8.230 nan 0.000 0.433 180 E N -0.536 119.685 120.200 0.035 0.000 2.106 180 E HA -0.219 4.131 4.350 0.001 0.000 0.192 180 E C 2.144 178.751 176.600 0.011 0.000 0.984 180 E CA 1.065 57.477 56.400 0.019 0.000 0.806 180 E CB -0.199 29.511 29.700 0.016 0.000 0.750 180 E HN 0.662 nan 8.360 nan 0.000 0.458 181 Q N 0.586 120.392 119.800 0.010 0.000 2.050 181 Q HA -0.192 4.148 4.340 0.001 0.000 0.202 181 Q C 2.303 178.308 176.000 0.008 0.000 0.980 181 Q CA 1.544 57.354 55.803 0.011 0.000 0.840 181 Q CB -0.149 28.595 28.738 0.010 0.000 0.898 181 Q HN 0.295 nan 8.270 nan 0.000 0.424 182 Q N 0.450 120.248 119.800 -0.003 0.000 2.084 182 Q HA -0.195 4.145 4.340 0.001 0.000 0.202 182 Q C 2.210 178.206 176.000 -0.007 0.000 0.978 182 Q CA 0.941 56.738 55.803 -0.010 0.000 0.844 182 Q CB 0.079 28.797 28.738 -0.034 0.000 0.898 182 Q HN 0.182 nan 8.270 nan 0.000 0.426 183 R N 0.278 120.775 120.500 -0.004 0.000 2.080 183 R HA -0.144 4.196 4.340 0.001 0.000 0.236 183 R C 2.240 178.542 176.300 0.003 0.000 1.137 183 R CA 1.662 57.761 56.100 -0.001 0.000 0.943 183 R CB -0.468 29.834 30.300 0.003 0.000 0.846 183 R HN 0.383 nan 8.270 nan 0.000 0.431 184 I N 0.743 121.318 120.570 0.007 0.000 2.252 184 I HA -0.277 3.894 4.170 0.001 0.000 0.245 184 I C 2.365 178.491 176.117 0.014 0.000 1.102 184 I CA 0.929 62.236 61.300 0.011 0.000 1.385 184 I CB -0.228 37.781 38.000 0.014 0.000 1.064 184 I HN 0.129 nan 8.210 nan 0.000 0.414 185 L N 0.340 121.573 121.223 0.016 0.000 2.017 185 L HA -0.210 4.130 4.340 0.001 0.000 0.208 185 L C 2.877 179.754 176.870 0.012 0.000 1.073 185 L CA 2.125 56.976 54.840 0.020 0.000 0.745 185 L CB -1.096 40.977 42.059 0.023 0.000 0.894 185 L HN 0.427 nan 8.230 nan 0.000 0.432 186 T N -3.542 111.015 114.554 0.005 0.000 2.867 186 T HA -0.169 4.181 4.350 0.001 0.000 0.268 186 T C 1.581 176.281 174.700 0.000 0.000 1.057 186 T CA 1.071 63.170 62.100 -0.001 0.000 1.136 186 T CB -0.296 68.567 68.868 -0.009 0.000 0.874 186 T HN 0.346 nan 8.240 nan 0.000 0.466 187 E N 0.760 120.961 120.200 0.002 0.000 2.274 187 E HA -0.044 4.306 4.350 0.001 0.000 0.194 187 E C 1.938 178.542 176.600 0.006 0.000 0.996 187 E CA 0.596 56.998 56.400 0.003 0.000 0.840 187 E CB 0.067 29.770 29.700 0.004 0.000 0.772 187 E HN 0.510 nan 8.360 nan 0.000 0.491 188 E N -0.622 119.584 120.200 0.010 0.000 2.479 188 E HA 0.040 4.391 4.350 0.001 0.000 0.193 188 E C 0.885 177.492 176.600 0.013 0.000 1.049 188 E CA 0.406 56.814 56.400 0.013 0.000 0.870 188 E CB 1.131 30.843 29.700 0.020 0.000 0.944 188 E HN 0.361 nan 8.360 nan 0.000 0.492 189 G N 0.761 109.566 108.800 0.009 0.000 2.163 189 G HA2 -0.241 3.720 3.960 0.001 0.000 0.213 189 G HA3 -0.241 3.720 3.960 0.001 0.000 0.213 189 G C 0.342 175.245 174.900 0.005 0.000 0.991 189 G CA 0.117 45.221 45.100 0.006 0.000 0.653 189 G HN 0.131 nan 8.290 nan 0.000 0.518 190 V N 1.914 121.832 119.914 0.006 0.000 2.508 190 V HA 0.339 4.460 4.120 0.001 0.000 0.281 190 V C 0.753 176.845 176.094 -0.003 0.000 1.041 190 V CA -0.410 61.892 62.300 0.004 0.000 1.016 190 V CB 1.515 33.343 31.823 0.010 0.000 0.984 190 V HN 0.395 nan 8.190 nan 0.000 0.478 191 D N 7.753 128.148 120.400 -0.008 0.000 2.451 191 D HA 0.036 4.677 4.640 0.001 0.000 0.254 191 D C -1.432 174.862 176.300 -0.010 0.000 1.204 191 D CA -1.511 52.482 54.000 -0.012 0.000 0.896 191 D CB 1.640 42.432 40.800 -0.014 0.000 1.136 191 D HN 0.247 nan 8.370 nan 0.000 0.499 192 P HA -0.046 nan 4.420 nan 0.000 0.219 192 P C 1.167 178.458 177.300 -0.015 0.000 1.146 192 P CA 1.041 64.128 63.100 -0.022 0.000 0.808 192 P CB 0.149 31.821 31.700 -0.047 0.000 0.779 193 G N -0.672 108.113 108.800 -0.024 0.000 2.776 193 G HA2 -0.141 3.819 3.960 0.001 0.000 0.209 193 G HA3 -0.141 3.819 3.960 0.001 0.000 0.209 193 G C 1.298 176.303 174.900 0.174 0.000 1.145 193 G CA 0.245 45.349 45.100 0.007 0.000 0.791 193 G HN 0.190 nan 8.290 nan 0.000 0.530 194 K N 0.212 120.656 120.400 0.074 0.000 2.437 194 K HA 0.331 4.651 4.320 0.001 0.000 0.205 194 K C -0.000 176.607 176.600 0.012 0.000 1.026 194 K CA -0.077 56.177 56.287 -0.056 0.000 1.153 194 K CB 0.456 32.887 32.500 -0.115 0.000 0.863 194 K HN 0.336 nan 8.250 nan 0.000 0.502 195 I N 1.008 121.727 120.570 0.248 0.000 2.569 195 I HA 0.299 4.470 4.170 0.001 0.000 0.296 195 I C -0.836 175.536 176.117 0.426 0.000 1.028 195 I CA -1.402 60.068 61.300 0.283 0.000 1.082 195 I CB 1.983 40.054 38.000 0.119 0.000 1.264 195 I HN -0.245 nan 8.210 nan 0.000 0.429 196 L N 6.865 128.262 121.223 0.291 0.000 2.342 196 L HA 0.569 4.909 4.340 0.001 0.000 0.276 196 L C -1.059 175.805 176.870 -0.010 0.000 0.997 196 L CA -0.150 54.717 54.840 0.045 0.000 0.838 196 L CB 1.033 42.919 42.059 -0.289 0.000 1.224 196 L HN 0.396 nan 8.230 nan 0.000 0.416 197 I N 5.354 125.900 120.570 -0.039 0.000 2.347 197 I HA 0.425 4.596 4.170 0.001 0.000 0.294 197 I C 1.182 177.203 176.117 -0.160 0.000 1.090 197 I CA 0.520 61.767 61.300 -0.088 0.000 1.314 197 I CB 0.789 38.731 38.000 -0.096 0.000 1.423 197 I HN 0.760 nan 8.210 nan 0.000 0.503 198 G N 4.034 112.690 108.800 -0.241 0.000 2.537 198 G HA2 0.296 4.257 3.960 0.001 0.000 0.273 198 G HA3 0.296 4.257 3.960 0.001 0.000 0.273 198 G C 0.168 174.773 174.900 -0.492 0.000 1.189 198 G CA -0.200 44.627 45.100 -0.455 0.000 0.881 198 G HN 0.812 nan 8.290 nan 0.000 0.535 199 H N -1.079 117.853 119.070 -0.231 0.000 2.958 199 H HA -0.120 4.436 4.556 0.001 0.000 0.274 199 H C 1.423 176.595 175.328 -0.261 0.000 1.184 199 H CA 0.569 56.438 56.048 -0.299 0.000 1.143 199 H CB -1.593 27.907 29.762 -0.438 0.000 1.297 199 H HN 0.274 nan 8.280 nan 0.000 0.356 200 L N 0.196 121.344 121.223 -0.124 0.000 2.291 200 L HA 0.106 4.447 4.340 0.001 0.000 0.214 200 L C 2.607 179.402 176.870 -0.125 0.000 1.120 200 L CA 1.905 56.678 54.840 -0.113 0.000 0.799 200 L CB -0.505 41.478 42.059 -0.126 0.000 0.925 200 L HN 0.546 nan 8.230 nan 0.000 0.446 201 G N -1.441 107.275 108.800 -0.141 0.000 2.679 201 G HA2 -0.180 3.781 3.960 0.001 0.000 0.212 201 G HA3 -0.180 3.781 3.960 0.001 0.000 0.212 201 G C 1.010 175.805 174.900 -0.175 0.000 1.137 201 G CA 0.272 45.268 45.100 -0.173 0.000 0.787 201 G HN 0.316 nan 8.290 nan 0.000 0.534 202 D N -0.438 119.860 120.400 -0.171 0.000 2.371 202 D HA 0.066 4.706 4.640 0.001 0.000 0.221 202 D C 1.068 177.305 176.300 -0.105 0.000 0.986 202 D CA 0.680 54.592 54.000 -0.148 0.000 0.899 202 D CB 0.353 40.999 40.800 -0.257 0.000 0.902 202 D HN 0.232 nan 8.370 nan 0.000 0.530 203 T N -0.369 114.109 114.554 -0.127 0.000 2.907 203 T HA 0.255 4.605 4.350 0.001 0.000 0.292 203 T C -0.212 174.472 174.700 -0.026 0.000 1.043 203 T CA -0.816 61.261 62.100 -0.039 0.000 1.003 203 T CB 1.644 70.451 68.868 -0.101 0.000 1.084 203 T HN -0.142 nan 8.240 nan 0.000 0.483 204 D N 1.444 121.848 120.400 0.007 0.000 2.367 204 D HA 0.042 4.682 4.640 0.001 0.000 0.207 204 D C 0.677 176.974 176.300 -0.005 0.000 1.034 204 D CA -0.092 53.901 54.000 -0.011 0.000 0.861 204 D CB -0.290 40.506 40.800 -0.006 0.000 0.943 204 D HN 0.375 nan 8.370 nan 0.000 0.515 205 N N 1.573 120.282 118.700 0.014 0.000 2.380 205 N HA -0.092 4.648 4.740 0.001 0.000 0.292 205 N C 0.904 176.425 175.510 0.019 0.000 1.302 205 N CA -0.054 53.010 53.050 0.023 0.000 1.007 205 N CB -0.097 38.412 38.487 0.037 0.000 1.408 205 N HN 0.427 nan 8.380 nan 0.000 0.487 206 I N 1.897 122.454 120.570 -0.021 0.000 2.439 206 I HA -0.153 4.017 4.170 0.001 0.000 0.251 206 I C 1.032 177.092 176.117 -0.095 0.000 1.139 206 I CA 1.052 62.307 61.300 -0.075 0.000 1.438 206 I CB 0.139 38.084 38.000 -0.091 0.000 1.085 206 I HN 0.245 nan 8.210 nan 0.000 0.427 207 D N 0.359 120.736 120.400 -0.039 0.000 2.117 207 D HA -0.248 4.393 4.640 0.001 0.000 0.197 207 D C 1.847 178.146 176.300 -0.002 0.000 0.987 207 D CA 1.477 55.459 54.000 -0.030 0.000 0.829 207 D CB -0.328 40.474 40.800 0.003 0.000 0.961 207 D HN 0.522 nan 8.370 nan 0.000 0.460 208 Y N 1.401 121.651 120.300 -0.084 0.000 2.242 208 Y HA -0.110 4.441 4.550 0.001 0.000 0.291 208 Y C 2.162 178.000 175.900 -0.102 0.000 1.137 208 Y CA 1.078 59.130 58.100 -0.080 0.000 1.181 208 Y CB -0.355 38.062 38.460 -0.073 0.000 0.989 208 Y HN -0.103 nan 8.280 nan 0.000 0.527 209 I N 0.190 120.644 120.570 -0.193 0.000 2.226 209 I HA -0.311 3.860 4.170 0.001 0.000 0.245 209 I C 2.351 178.280 176.117 -0.314 0.000 1.100 209 I CA 1.569 62.696 61.300 -0.290 0.000 1.374 209 I CB -0.410 37.475 38.000 -0.192 0.000 1.057 209 I HN 0.122 nan 8.210 nan 0.000 0.413 210 K N 0.840 121.050 120.400 -0.316 0.000 2.097 210 K HA -0.231 4.090 4.320 0.001 0.000 0.206 210 K C 2.163 178.681 176.600 -0.137 0.000 1.049 210 K CA 1.326 57.407 56.287 -0.343 0.000 0.933 210 K CB -0.144 32.139 32.500 -0.361 0.000 0.717 210 K HN 0.164 nan 8.250 nan 0.000 0.442 211 K N 1.397 121.705 120.400 -0.154 0.000 2.063 211 K HA -0.142 4.179 4.320 0.001 0.000 0.208 211 K C 1.911 178.423 176.600 -0.148 0.000 1.048 211 K CA 1.315 57.532 56.287 -0.118 0.000 0.928 211 K CB -0.067 32.369 32.500 -0.107 0.000 0.713 211 K HN 0.047 nan 8.250 nan 0.000 0.442 212 I N 0.576 120.995 120.570 -0.252 0.000 2.252 212 I HA -0.209 3.961 4.170 0.001 0.000 0.245 212 I C 2.434 178.467 176.117 -0.141 0.000 1.102 212 I CA 1.060 62.224 61.300 -0.227 0.000 1.385 212 I CB -0.335 37.466 38.000 -0.332 0.000 1.064 212 I HN 0.282 nan 8.210 nan 0.000 0.414 213 A N 0.425 123.180 122.820 -0.108 0.000 1.902 213 A HA -0.233 4.088 4.320 0.001 0.000 0.217 213 A C 1.930 179.508 177.584 -0.009 0.000 1.181 213 A CA 1.974 53.993 52.037 -0.030 0.000 0.623 213 A CB -0.559 18.509 19.000 0.113 0.000 0.818 213 A HN 0.332 nan 8.150 nan 0.000 0.443 214 D N -0.288 120.133 120.400 0.035 0.000 2.218 214 D HA -0.080 4.561 4.640 0.001 0.000 0.204 214 D C 1.572 177.846 176.300 -0.043 0.000 0.976 214 D CA 1.076 55.082 54.000 0.010 0.000 0.853 214 D CB -0.183 40.640 40.800 0.038 0.000 0.939 214 D HN 0.488 nan 8.370 nan 0.000 0.481 215 K N -0.676 119.689 120.400 -0.058 0.000 2.487 215 K HA 0.168 4.488 4.320 0.001 0.000 0.192 215 K C 1.063 177.615 176.600 -0.079 0.000 1.027 215 K CA 0.481 56.731 56.287 -0.063 0.000 1.054 215 K CB 0.676 33.140 32.500 -0.060 0.000 0.824 215 K HN 0.149 nan 8.250 nan 0.000 0.510 216 G N 0.394 109.129 108.800 -0.107 0.000 2.184 216 G HA2 -0.185 3.776 3.960 0.001 0.000 0.206 216 G HA3 -0.185 3.776 3.960 0.001 0.000 0.206 216 G C -0.057 174.718 174.900 -0.208 0.000 0.995 216 G CA -0.303 44.708 45.100 -0.148 0.000 0.651 216 G HN 0.212 nan 8.290 nan 0.000 0.511 217 S N -0.068 115.525 115.700 -0.178 0.000 2.593 217 S HA 0.771 5.242 4.470 0.001 0.000 0.297 217 S C -0.092 174.378 174.600 -0.218 0.000 1.112 217 S CA -0.599 57.506 58.200 -0.159 0.000 1.043 217 S CB 1.019 64.189 63.200 -0.050 0.000 1.054 217 S HN 0.276 nan 8.310 nan 0.000 0.516 218 F N 2.097 122.011 119.950 -0.061 0.000 2.518 218 F HA 0.287 4.814 4.527 0.001 0.000 0.359 218 F C 0.747 176.455 175.800 -0.153 0.000 1.118 218 F CA -0.492 57.432 58.000 -0.126 0.000 1.287 218 F CB 0.226 39.092 39.000 -0.222 0.000 1.132 218 F HN 0.368 nan 8.300 nan 0.000 0.587 219 I N 0.561 121.147 120.570 0.026 0.000 2.336 219 I HA 0.589 4.759 4.170 0.001 0.000 0.292 219 I C 0.367 176.431 176.117 -0.089 0.000 0.991 219 I CA -0.706 60.555 61.300 -0.065 0.000 1.227 219 I CB 1.261 39.205 38.000 -0.093 0.000 1.366 219 I HN 0.624 nan 8.210 nan 0.000 0.466 220 G N 7.455 116.180 108.800 -0.126 0.000 2.546 220 G HA2 0.482 4.442 3.960 0.001 0.000 0.320 220 G HA3 0.482 4.442 3.960 0.001 0.000 0.320 220 G C -0.105 174.720 174.900 -0.126 0.000 0.984 220 G CA -0.616 44.397 45.100 -0.145 0.000 1.183 220 G HN 0.676 nan 8.290 nan 0.000 0.443 221 L N 3.114 124.274 121.223 -0.106 0.000 2.466 221 L HA 0.251 4.591 4.340 0.001 0.000 0.248 221 L C 0.189 177.026 176.870 -0.054 0.000 1.240 221 L CA -0.493 54.288 54.840 -0.098 0.000 1.180 221 L CB 0.306 42.328 42.059 -0.060 0.000 1.413 221 L HN 0.591 nan 8.230 nan 0.000 0.406 222 D N -0.947 119.416 120.400 -0.062 0.000 2.513 222 D HA 0.028 4.668 4.640 0.001 0.000 0.222 222 D C 0.987 177.308 176.300 0.036 0.000 1.210 222 D CA -0.290 53.703 54.000 -0.012 0.000 0.825 222 D CB 0.362 41.116 40.800 -0.078 0.000 1.037 222 D HN 0.170 nan 8.370 nan 0.000 0.506 223 R N 0.103 120.602 120.500 -0.002 0.000 2.748 223 R HA 0.198 4.538 4.340 0.001 0.000 0.395 223 R C -0.689 175.653 176.300 0.069 0.000 1.128 223 R CA -0.658 55.469 56.100 0.046 0.000 1.042 223 R CB 0.073 30.339 30.300 -0.056 0.000 1.392 223 R HN 0.099 nan 8.270 nan 0.000 0.582 224 Y N 0.180 120.538 120.300 0.097 0.000 2.745 224 Y HA -0.018 4.532 4.550 0.001 0.000 0.335 224 Y C 1.655 177.736 175.900 0.303 0.000 1.212 224 Y CA 1.845 60.014 58.100 0.115 0.000 1.535 224 Y CB 0.875 39.335 38.460 -0.000 0.000 1.220 224 Y HN 0.556 nan 8.280 nan 0.000 0.531 225 G N 2.706 111.713 108.800 0.347 0.000 2.339 225 G HA2 -0.253 3.707 3.960 0.001 0.000 0.209 225 G HA3 -0.253 3.707 3.960 0.001 0.000 0.209 225 G C 0.010 174.918 174.900 0.014 0.000 1.015 225 G CA -0.397 44.899 45.100 0.326 0.000 0.635 225 G HN 0.513 nan 8.290 nan 0.000 0.499 226 L N 2.712 123.803 121.223 -0.220 0.000 2.382 226 L HA 0.277 4.617 4.340 0.001 0.000 0.259 226 L C 0.936 177.662 176.870 -0.239 0.000 1.291 226 L CA -0.521 54.064 54.840 -0.425 0.000 1.176 226 L CB 0.429 42.203 42.059 -0.474 0.000 1.373 226 L HN 0.085 nan 8.230 nan 0.000 0.426 227 D N 1.328 121.619 120.400 -0.182 0.000 2.263 227 D HA -0.176 4.464 4.640 0.001 0.000 0.208 227 D C 2.173 178.372 176.300 -0.169 0.000 0.971 227 D CA 1.075 55.002 54.000 -0.121 0.000 0.867 227 D CB 0.191 40.952 40.800 -0.066 0.000 0.929 227 D HN 0.620 nan 8.370 nan 0.000 0.492 228 L N -2.604 118.429 121.223 -0.316 0.000 2.265 228 L HA -0.040 4.300 4.340 0.001 0.000 0.215 228 L C 1.890 178.539 176.870 -0.368 0.000 1.117 228 L CA 1.169 55.776 54.840 -0.388 0.000 0.782 228 L CB -0.603 41.126 42.059 -0.550 0.000 0.914 228 L HN -0.130 nan 8.230 nan 0.000 0.441 229 F N -0.020 119.865 119.950 -0.108 0.000 2.222 229 F HA 0.308 4.836 4.527 0.001 0.000 0.285 229 F C 0.586 176.350 175.800 -0.060 0.000 1.068 229 F CA -0.209 57.744 58.000 -0.078 0.000 1.265 229 F CB 0.393 39.319 39.000 -0.124 0.000 1.087 229 F HN 0.018 nan 8.300 nan 0.000 0.511 230 L N -0.163 121.107 121.223 0.079 0.000 2.565 230 L HA 0.478 4.818 4.340 0.001 0.000 0.261 230 L C -2.882 173.957 176.870 -0.051 0.000 0.932 230 L CA -2.030 52.810 54.840 -0.001 0.000 0.878 230 L CB 1.660 43.705 42.059 -0.023 0.000 1.333 230 L HN -0.286 nan 8.230 nan 0.000 0.409 231 P HA 0.113 nan 4.420 nan 0.000 0.268 231 P C 0.873 178.143 177.300 -0.050 0.000 1.208 231 P CA -0.265 62.810 63.100 -0.041 0.000 0.777 231 P CB 0.657 32.338 31.700 -0.032 0.000 0.875 232 V N 1.838 121.747 119.914 -0.009 0.000 2.282 232 V HA -0.284 3.836 4.120 0.001 0.000 0.249 232 V C 1.997 178.069 176.094 -0.036 0.000 1.057 232 V CA 2.589 64.912 62.300 0.039 0.000 1.032 232 V CB -1.324 30.554 31.823 0.091 0.000 0.645 232 V HN 0.667 nan 8.190 nan 0.000 0.447 233 D N 0.450 120.804 120.400 -0.077 0.000 2.117 233 D HA -0.220 4.421 4.640 0.001 0.000 0.197 233 D C 1.936 178.155 176.300 -0.134 0.000 0.987 233 D CA 1.454 55.365 54.000 -0.148 0.000 0.829 233 D CB -0.457 40.293 40.800 -0.083 0.000 0.961 233 D HN 0.391 nan 8.370 nan 0.000 0.460 234 K N 0.052 120.403 120.400 -0.082 0.000 2.097 234 K HA 0.013 4.333 4.320 0.001 0.000 0.205 234 K C 2.537 179.084 176.600 -0.087 0.000 1.050 234 K CA 0.695 56.943 56.287 -0.065 0.000 0.938 234 K CB 0.036 32.508 32.500 -0.046 0.000 0.718 234 K HN 0.081 nan 8.250 nan 0.000 0.442 235 R N 0.753 121.175 120.500 -0.130 0.000 2.073 235 R HA -0.109 4.232 4.340 0.001 0.000 0.234 235 R C 1.990 178.235 176.300 -0.090 0.000 1.134 235 R CA 1.760 57.741 56.100 -0.200 0.000 0.952 235 R CB -0.400 29.616 30.300 -0.472 0.000 0.850 235 R HN 0.321 nan 8.270 nan 0.000 0.433 236 N N 0.112 118.756 118.700 -0.094 0.000 2.104 236 N HA -0.164 4.576 4.740 0.001 0.000 0.190 236 N C 1.559 177.034 175.510 -0.059 0.000 1.024 236 N CA 1.003 53.927 53.050 -0.211 0.000 0.853 236 N CB 0.063 37.994 38.487 -0.926 0.000 1.008 236 N HN 0.226 nan 8.380 nan 0.000 0.424 237 E N 0.249 120.423 120.200 -0.043 0.000 2.110 237 E HA -0.116 4.234 4.350 0.001 0.000 0.193 237 E C 1.948 178.594 176.600 0.076 0.000 0.988 237 E CA 1.122 57.581 56.400 0.098 0.000 0.804 237 E CB -0.492 29.245 29.700 0.062 0.000 0.745 237 E HN 0.417 nan 8.360 nan 0.000 0.458 238 T N 0.757 115.323 114.554 0.020 0.000 2.737 238 T HA -0.149 4.201 4.350 0.001 0.000 0.265 238 T C 2.079 176.788 174.700 0.015 0.000 1.038 238 T CA 2.034 64.133 62.100 -0.002 0.000 1.144 238 T CB -0.445 68.397 68.868 -0.043 0.000 0.866 238 T HN 0.303 nan 8.240 nan 0.000 0.434 239 T N 1.318 115.901 114.554 0.048 0.000 2.951 239 T HA 0.003 4.353 4.350 0.001 0.000 0.268 239 T C 1.962 176.728 174.700 0.110 0.000 1.073 239 T CA 0.664 62.809 62.100 0.074 0.000 1.134 239 T CB -0.394 68.549 68.868 0.124 0.000 0.884 239 T HN 0.159 nan 8.240 nan 0.000 0.479 240 L N 0.993 122.317 121.223 0.169 0.000 2.056 240 L HA 0.183 4.523 4.340 0.001 0.000 0.207 240 L C 2.677 179.609 176.870 0.103 0.000 1.078 240 L CA 1.689 56.634 54.840 0.174 0.000 0.749 240 L CB -0.642 41.586 42.059 0.282 0.000 0.901 240 L HN 0.157 nan 8.230 nan 0.000 0.433 241 R N -0.827 119.722 120.500 0.083 0.000 2.083 241 R HA -0.143 4.198 4.340 0.001 0.000 0.237 241 R C 2.279 178.603 176.300 0.040 0.000 1.137 241 R CA 2.006 58.135 56.100 0.049 0.000 0.951 241 R CB -0.502 29.812 30.300 0.023 0.000 0.851 241 R HN 0.392 nan 8.270 nan 0.000 0.434 242 L N 0.159 121.394 121.223 0.021 0.000 2.056 242 L HA -0.180 4.160 4.340 0.001 0.000 0.207 242 L C 2.342 179.289 176.870 0.129 0.000 1.078 242 L CA 1.161 56.015 54.840 0.023 0.000 0.749 242 L CB -0.343 41.690 42.059 -0.043 0.000 0.901 242 L HN 0.199 nan 8.230 nan 0.000 0.433 243 I N -0.242 120.383 120.570 0.091 0.000 2.179 243 I HA -0.317 3.853 4.170 0.001 0.000 0.242 243 I C 2.561 178.724 176.117 0.076 0.000 1.088 243 I CA 1.476 62.825 61.300 0.082 0.000 1.357 243 I CB -0.245 37.795 38.000 0.066 0.000 1.051 243 I HN 0.196 nan 8.210 nan 0.000 0.409 244 K N 0.402 120.845 120.400 0.071 0.000 2.057 244 K HA -0.178 4.143 4.320 0.001 0.000 0.207 244 K C 1.393 178.036 176.600 0.072 0.000 1.049 244 K CA 1.452 57.774 56.287 0.057 0.000 0.931 244 K CB -0.152 32.377 32.500 0.048 0.000 0.714 244 K HN 0.251 nan 8.250 nan 0.000 0.440 245 D N -0.708 119.762 120.400 0.118 0.000 2.378 245 D HA -0.002 4.638 4.640 0.001 0.000 0.227 245 D C 0.854 177.258 176.300 0.172 0.000 1.012 245 D CA 0.917 55.020 54.000 0.171 0.000 0.905 245 D CB 0.428 41.368 40.800 0.233 0.000 0.895 245 D HN 0.449 nan 8.370 nan 0.000 0.532 246 G N 0.192 109.062 108.800 0.116 0.000 2.131 246 G HA2 -0.308 3.652 3.960 0.001 0.000 0.201 246 G HA3 -0.308 3.652 3.960 0.001 0.000 0.201 246 G C 0.317 175.152 174.900 -0.108 0.000 1.000 246 G CA -0.329 44.759 45.100 -0.021 0.000 0.680 246 G HN 0.352 nan 8.290 nan 0.000 0.514 247 Y N 1.263 121.543 120.300 -0.034 0.000 2.532 247 Y HA 0.255 4.805 4.550 0.001 0.000 0.283 247 Y C 2.427 178.298 175.900 -0.049 0.000 1.181 247 Y CA 0.803 58.874 58.100 -0.049 0.000 1.256 247 Y CB 0.491 38.919 38.460 -0.053 0.000 1.112 247 Y HN 0.473 nan 8.280 nan 0.000 0.521 248 S N -0.916 114.817 115.700 0.055 0.000 2.507 248 S HA -0.167 4.303 4.470 0.001 0.000 0.235 248 S C 1.535 176.137 174.600 0.004 0.000 0.988 248 S CA 1.070 59.282 58.200 0.020 0.000 0.944 248 S CB -0.298 62.907 63.200 0.008 0.000 0.762 248 S HN 0.612 nan 8.310 nan 0.000 0.526 249 D N 0.916 121.305 120.400 -0.018 0.000 2.348 249 D HA -0.061 4.580 4.640 0.001 0.000 0.216 249 D C 1.380 177.670 176.300 -0.016 0.000 0.970 249 D CA 0.624 54.610 54.000 -0.024 0.000 0.889 249 D CB -0.079 40.670 40.800 -0.085 0.000 0.912 249 D HN 0.323 nan 8.370 nan 0.000 0.524 250 K N -0.050 120.346 120.400 -0.006 0.000 2.412 250 K HA 0.277 4.597 4.320 0.001 0.000 0.202 250 K C 0.792 177.477 176.600 0.141 0.000 1.102 250 K CA -0.368 55.908 56.287 -0.018 0.000 1.027 250 K CB 1.337 33.783 32.500 -0.089 0.000 0.931 250 K HN 0.209 nan 8.250 nan 0.000 0.557 251 I N 2.439 123.046 120.570 0.062 0.000 2.533 251 I HA 0.055 4.226 4.170 0.001 0.000 0.284 251 I C 0.190 176.238 176.117 -0.115 0.000 1.109 251 I CA 0.542 61.828 61.300 -0.023 0.000 1.412 251 I CB 0.338 38.308 38.000 -0.050 0.000 1.396 251 I HN -0.159 nan 8.210 nan 0.000 0.543 252 M N 7.510 127.008 119.600 -0.169 0.000 2.326 252 M HA 0.542 5.023 4.480 0.001 0.000 0.306 252 M C -0.971 175.171 176.300 -0.263 0.000 1.054 252 M CA -0.510 54.604 55.300 -0.310 0.000 0.922 252 M CB 2.561 34.939 32.600 -0.369 0.000 1.632 252 M HN 0.375 nan 8.290 nan 0.000 0.436 253 I N 0.927 121.289 120.570 -0.346 0.000 2.509 253 I HA 0.621 4.792 4.170 0.001 0.000 0.293 253 I C -0.123 175.985 176.117 -0.016 0.000 1.020 253 I CA -0.206 61.008 61.300 -0.143 0.000 1.088 253 I CB 2.264 40.184 38.000 -0.133 0.000 1.267 253 I HN 0.652 nan 8.210 nan 0.000 0.430 254 S N 1.791 117.503 115.700 0.020 0.000 2.757 254 S HA 0.451 4.921 4.470 0.001 0.000 0.285 254 S C -0.298 174.279 174.600 -0.037 0.000 1.196 254 S CA -0.424 57.783 58.200 0.012 0.000 0.856 254 S CB 0.980 64.261 63.200 0.135 0.000 1.212 254 S HN 0.707 nan 8.310 nan 0.000 0.516 255 H N 0.352 119.610 119.070 0.313 0.000 2.855 255 H HA 0.363 4.919 4.556 0.001 0.000 0.259 255 H C -0.038 175.618 175.328 0.547 0.000 0.972 255 H CA 0.556 56.865 56.048 0.434 0.000 1.213 255 H CB 0.285 30.290 29.762 0.404 0.000 1.451 255 H HN 0.606 nan 8.280 nan 0.000 0.484 256 D N -0.500 120.231 120.400 0.552 0.000 2.870 256 D HA -0.268 4.373 4.640 0.001 0.000 0.228 256 D C -0.812 175.968 176.300 0.800 0.000 1.147 256 D CA 0.222 54.572 54.000 0.584 0.000 0.757 256 D CB -1.805 39.197 40.800 0.336 0.000 1.091 256 D HN 0.404 nan 8.370 nan 0.000 0.429 257 Y N 0.501 121.085 120.300 0.474 0.000 2.526 257 Y HA 0.308 4.859 4.550 0.001 0.000 0.330 257 Y C 0.179 176.097 175.900 0.030 0.000 1.156 257 Y CA -0.391 57.699 58.100 -0.016 0.000 1.419 257 Y CB 0.552 38.810 38.460 -0.336 0.000 1.250 257 Y HN 0.227 nan 8.280 nan 0.000 0.540 258 C N 6.829 125.638 119.300 -0.819 0.000 2.271 258 C HA 0.198 4.659 4.460 0.001 0.000 0.323 258 C C 1.498 175.938 174.990 -0.917 0.000 1.245 258 C CA -1.137 57.563 59.018 -0.531 0.000 1.548 258 C CB -0.862 26.720 27.740 -0.265 0.000 2.214 258 C HN 1.116 nan 8.230 nan 0.000 0.477 259 C N 1.868 120.889 119.300 -0.465 0.000 2.422 259 C HA -0.011 4.449 4.460 0.001 0.000 0.279 259 C C 1.304 176.202 174.990 -0.154 0.000 1.305 259 C CA 1.007 59.883 59.018 -0.238 0.000 1.757 259 C CB -1.258 26.497 27.740 0.025 0.000 1.962 259 C HN 0.941 nan 8.230 nan 0.000 0.499 260 T N 0.002 114.494 114.554 -0.103 0.000 2.933 260 T HA 0.643 4.993 4.350 0.001 0.000 0.305 260 T C -0.886 173.787 174.700 -0.044 0.000 1.092 260 T CA -0.160 61.917 62.100 -0.037 0.000 1.008 260 T CB 2.286 71.183 68.868 0.049 0.000 1.102 260 T HN 0.286 nan 8.240 nan 0.000 0.469 261 I N 2.419 122.983 120.570 -0.010 0.000 2.649 261 I HA 0.337 4.508 4.170 0.001 0.000 0.289 261 I C -0.413 175.775 176.117 0.118 0.000 1.222 261 I CA -0.781 60.511 61.300 -0.013 0.000 1.046 261 I CB 1.970 39.872 38.000 -0.163 0.000 1.272 261 I HN 0.719 nan 8.210 nan 0.000 0.425 262 D N 5.369 125.921 120.400 0.254 0.000 2.349 262 D HA -0.037 4.604 4.640 0.001 0.000 0.215 262 D C -0.130 176.388 176.300 0.363 0.000 1.016 262 D CA 0.017 54.199 54.000 0.303 0.000 0.870 262 D CB -0.033 41.024 40.800 0.429 0.000 0.917 262 D HN 0.313 nan 8.370 nan 0.000 0.524 263 W N 1.545 122.892 121.300 0.079 0.000 2.231 263 W HA 0.387 5.047 4.660 0.001 0.000 0.341 263 W C 1.852 178.414 176.519 0.072 0.000 1.298 263 W CA -0.017 57.367 57.345 0.065 0.000 1.266 263 W CB 0.244 29.742 29.460 0.063 0.000 1.172 263 W HN 0.006 nan 8.180 nan 0.000 0.568 264 G N 0.714 109.658 108.800 0.239 0.000 2.509 264 G HA2 -0.213 3.748 3.960 0.001 0.000 0.218 264 G HA3 -0.213 3.748 3.960 0.001 0.000 0.218 264 G C 1.422 176.469 174.900 0.245 0.000 1.124 264 G CA 1.284 46.498 45.100 0.190 0.000 0.776 264 G HN 0.561 nan 8.290 nan 0.000 0.547 265 T N -1.818 112.882 114.554 0.243 0.000 2.904 265 T HA 0.279 4.629 4.350 0.001 0.000 0.267 265 T C 1.989 176.833 174.700 0.240 0.000 1.059 265 T CA 1.205 63.403 62.100 0.162 0.000 1.137 265 T CB -0.013 68.982 68.868 0.211 0.000 0.879 265 T HN 0.278 nan 8.240 nan 0.000 0.467 266 A N 0.915 123.913 122.820 0.298 0.000 2.577 266 A HA 0.362 4.683 4.320 0.001 0.000 0.280 266 A C 0.519 178.249 177.584 0.245 0.000 1.331 266 A CA -0.631 51.557 52.037 0.251 0.000 0.935 266 A CB -0.364 18.744 19.000 0.179 0.000 1.082 266 A HN 0.392 nan 8.150 nan 0.000 0.525 267 K N 1.497 122.073 120.400 0.293 0.000 2.416 267 K HA 0.160 4.480 4.320 0.001 0.000 0.283 267 K C -2.528 174.114 176.600 0.070 0.000 1.037 267 K CA -1.445 54.926 56.287 0.140 0.000 0.995 267 K CB 0.526 33.056 32.500 0.050 0.000 0.938 267 K HN 0.058 nan 8.250 nan 0.000 0.475 268 P HA -0.058 nan 4.420 nan 0.000 0.252 268 P C -0.153 177.117 177.300 -0.050 0.000 1.635 268 P CA 0.779 63.897 63.100 0.031 0.000 1.206 268 P CB 0.247 31.968 31.700 0.034 0.000 1.911 269 E N 0.331 120.466 120.200 -0.108 0.000 1.833 269 E HA -0.041 4.309 4.350 0.001 0.000 0.220 269 E C 0.191 176.663 176.600 -0.214 0.000 1.055 269 E CA 0.176 56.437 56.400 -0.231 0.000 1.368 269 E CB -0.882 28.559 29.700 -0.431 0.000 4.088 269 E HN 0.202 nan 8.360 nan 0.000 0.925 270 Y N 1.157 121.479 120.300 0.037 0.000 2.500 270 Y HA 0.320 4.870 4.550 0.001 0.000 0.270 270 Y C 2.014 177.932 175.900 0.031 0.000 1.134 270 Y CA 0.330 58.444 58.100 0.024 0.000 1.293 270 Y CB 0.289 38.759 38.460 0.016 0.000 1.063 270 Y HN -0.058 nan 8.280 nan 0.000 0.534 271 K N 1.083 121.587 120.400 0.174 0.000 2.015 271 K HA -0.205 4.115 4.320 0.001 0.000 0.216 271 K C -0.873 175.801 176.600 0.125 0.000 1.052 271 K CA 1.978 58.364 56.287 0.165 0.000 0.937 271 K CB -1.475 31.123 32.500 0.163 0.000 0.719 271 K HN 0.218 nan 8.250 nan 0.000 0.446 272 P HA -0.134 nan 4.420 nan 0.000 0.220 272 P C 0.777 178.114 177.300 0.061 0.000 1.144 272 P CA 1.590 64.733 63.100 0.072 0.000 0.800 272 P CB 0.059 31.791 31.700 0.053 0.000 0.772 273 K N -1.662 118.779 120.400 0.069 0.000 2.313 273 K HA 0.192 4.513 4.320 0.001 0.000 0.197 273 K C 1.763 178.370 176.600 0.011 0.000 1.061 273 K CA 0.491 56.805 56.287 0.045 0.000 0.980 273 K CB 0.029 32.564 32.500 0.059 0.000 0.888 273 K HN 0.150 nan 8.250 nan 0.000 0.502 274 L N -0.549 120.683 121.223 0.014 0.000 2.357 274 L HA 0.223 4.564 4.340 0.001 0.000 0.211 274 L C 0.615 177.425 176.870 -0.100 0.000 1.075 274 L CA 0.081 54.877 54.840 -0.072 0.000 0.830 274 L CB 0.559 42.560 42.059 -0.095 0.000 0.996 274 L HN -0.056 nan 8.230 nan 0.000 0.467 275 A N -0.741 122.079 122.820 -0.002 0.000 3.277 275 A HA 0.423 4.743 4.320 0.001 0.000 0.281 275 A C -2.276 175.420 177.584 0.186 0.000 1.179 275 A CA -0.553 51.513 52.037 0.048 0.000 0.879 275 A CB 0.052 19.026 19.000 -0.042 0.000 1.374 275 A HN -0.086 nan 8.150 nan 0.000 0.590 276 P HA -0.082 nan 4.420 nan 0.000 0.216 276 P C 1.178 178.566 177.300 0.148 0.000 1.153 276 P CA 1.198 64.373 63.100 0.126 0.000 0.848 276 P CB 0.206 31.954 31.700 0.081 0.000 0.787 277 R N -2.771 117.825 120.500 0.159 0.000 2.427 277 R HA 0.107 4.447 4.340 0.001 0.000 0.262 277 R C -0.117 176.304 176.300 0.203 0.000 0.943 277 R CA -0.417 55.768 56.100 0.142 0.000 1.081 277 R CB -0.375 29.991 30.300 0.110 0.000 1.166 277 R HN 0.159 nan 8.270 nan 0.000 0.534 278 W N 2.186 123.524 121.300 0.063 0.000 2.565 278 W HA 0.110 4.770 4.660 0.000 0.000 0.325 278 W C 0.005 176.463 176.519 -0.102 0.000 1.408 278 W CA -0.070 57.333 57.345 0.097 0.000 1.350 278 W CB 0.079 29.670 29.460 0.219 0.000 1.426 278 W HN 0.034 nan 8.180 nan 0.000 0.538 279 S N 3.976 119.367 115.700 -0.515 0.000 2.752 279 S HA 0.393 4.863 4.470 0.001 0.000 0.284 279 S C -0.084 173.767 174.600 -1.247 0.000 1.189 279 S CA -0.845 56.592 58.200 -1.271 0.000 0.835 279 S CB 1.048 63.858 63.200 -0.650 0.000 1.192 279 S HN 0.495 nan 8.310 nan 0.000 0.506 280 I N 1.140 121.059 120.570 -1.084 0.000 3.564 280 I HA 0.079 4.249 4.170 0.001 0.000 0.294 280 I C 1.215 176.980 176.117 -0.587 0.000 1.289 280 I CA 1.192 62.075 61.300 -0.695 0.000 1.325 280 I CB -0.053 37.805 38.000 -0.237 0.000 1.039 280 I HN 0.938 nan 8.210 nan 0.000 0.474 281 T N -2.987 111.259 114.554 -0.513 0.000 3.231 281 T HA 0.171 4.521 4.350 0.001 0.000 0.292 281 T C 1.429 176.040 174.700 -0.147 0.000 1.001 281 T CA -0.302 61.691 62.100 -0.179 0.000 0.920 281 T CB -0.068 68.727 68.868 -0.121 0.000 1.140 281 T HN 0.126 nan 8.240 nan 0.000 0.525 282 L N 1.607 122.749 121.223 -0.135 0.000 2.083 282 L HA 0.040 4.380 4.340 0.001 0.000 0.209 282 L C 2.390 179.271 176.870 0.019 0.000 1.083 282 L CA 1.838 56.702 54.840 0.040 0.000 0.752 282 L CB -0.270 41.898 42.059 0.182 0.000 0.899 282 L HN 0.528 nan 8.230 nan 0.000 0.433 283 I N -4.439 116.181 120.570 0.082 0.000 2.394 283 I HA -0.270 3.900 4.170 0.001 0.000 0.251 283 I C 2.136 177.987 176.117 -0.444 0.000 1.136 283 I CA 1.462 62.561 61.300 -0.335 0.000 1.425 283 I CB -0.716 36.979 38.000 -0.509 0.000 1.079 283 I HN -0.029 nan 8.210 nan 0.000 0.425 284 F N 1.596 121.330 119.950 -0.360 0.000 2.293 284 F HA 0.006 4.533 4.527 0.000 0.000 0.297 284 F C 2.464 178.038 175.800 -0.377 0.000 1.089 284 F CA 1.205 58.882 58.000 -0.539 0.000 1.377 284 F CB -0.264 37.967 39.000 -1.281 0.000 1.051 284 F HN 0.048 nan 8.300 nan 0.000 0.511 285 E N -0.840 119.278 120.200 -0.137 0.000 2.170 285 E HA -0.130 4.220 4.350 0.001 0.000 0.191 285 E C 1.420 178.016 176.600 -0.007 0.000 0.981 285 E CA 1.032 57.407 56.400 -0.040 0.000 0.830 285 E CB 0.163 29.849 29.700 -0.024 0.000 0.775 285 E HN 0.287 nan 8.360 nan 0.000 0.470 286 D N -1.149 119.228 120.400 -0.037 0.000 3.165 286 D HA 0.029 4.669 4.640 0.001 0.000 0.264 286 D C 1.766 178.062 176.300 -0.007 0.000 1.363 286 D CA 0.809 54.806 54.000 -0.006 0.000 1.166 286 D CB 0.033 40.829 40.800 -0.008 0.000 1.291 286 D HN -0.098 nan 8.370 nan 0.000 0.390 287 T N 1.813 116.287 114.554 -0.134 0.000 2.643 287 T HA -0.043 4.307 4.350 0.001 0.000 0.264 287 T C 2.237 176.942 174.700 0.008 0.000 1.045 287 T CA 1.398 63.403 62.100 -0.159 0.000 1.155 287 T CB -0.296 68.242 68.868 -0.551 0.000 0.863 287 T HN 0.157 nan 8.240 nan 0.000 0.420 288 I N 1.589 122.113 120.570 -0.076 0.000 2.163 288 I HA -0.124 4.047 4.170 0.001 0.000 0.243 288 I C -0.705 175.440 176.117 0.046 0.000 1.085 288 I CA 1.260 62.552 61.300 -0.012 0.000 1.347 288 I CB -1.421 36.515 38.000 -0.107 0.000 1.044 288 I HN 0.208 nan 8.210 nan 0.000 0.408 289 P HA -0.223 nan 4.420 nan 0.000 0.216 289 P C 1.766 179.119 177.300 0.088 0.000 1.150 289 P CA 1.451 64.589 63.100 0.064 0.000 0.837 289 P CB -0.165 31.575 31.700 0.067 0.000 0.786 290 F N 0.417 120.364 119.950 -0.005 0.000 2.161 290 F HA -0.162 4.366 4.527 0.001 0.000 0.300 290 F C 1.697 177.507 175.800 0.017 0.000 1.089 290 F CA 1.481 59.487 58.000 0.009 0.000 1.282 290 F CB -0.764 38.244 39.000 0.013 0.000 1.010 290 F HN -0.238 nan 8.300 nan 0.000 0.485 291 L N -0.077 121.150 121.223 0.008 0.000 2.395 291 L HA -0.080 4.261 4.340 0.001 0.000 0.218 291 L C 2.339 179.146 176.870 -0.106 0.000 1.130 291 L CA 0.403 55.196 54.840 -0.079 0.000 0.826 291 L CB -0.638 41.480 42.059 0.098 0.000 0.941 291 L HN 0.003 nan 8.230 nan 0.000 0.451 292 K N 0.389 120.746 120.400 -0.072 0.000 2.025 292 K HA -0.115 4.206 4.320 0.001 0.000 0.207 292 K C 1.506 178.079 176.600 -0.044 0.000 1.049 292 K CA 1.094 57.361 56.287 -0.033 0.000 0.933 292 K CB 0.075 32.575 32.500 0.000 0.000 0.714 292 K HN 0.150 nan 8.250 nan 0.000 0.438 293 R N -1.073 119.387 120.500 -0.067 0.000 1.185 293 R HA -0.111 4.230 4.340 0.001 0.000 0.021 293 R C 0.075 176.272 176.300 -0.171 0.000 0.960 293 R CA 1.652 57.687 56.100 -0.109 0.000 1.987 293 R CB -1.692 28.535 30.300 -0.120 0.000 0.148 293 R HN 0.196 nan 8.270 nan 0.000 0.731 294 N N 0.723 119.273 118.700 -0.250 0.000 2.251 294 N HA 0.238 4.978 4.740 0.001 0.000 0.217 294 N C 0.514 175.947 175.510 -0.128 0.000 1.124 294 N CA 0.854 53.758 53.050 -0.243 0.000 0.843 294 N CB 1.380 39.614 38.487 -0.422 0.000 1.024 294 N HN 0.687 nan 8.380 nan 0.000 0.501 295 G N 0.175 108.922 108.800 -0.088 0.000 2.194 295 G HA2 -0.260 3.700 3.960 0.001 0.000 0.236 295 G HA3 -0.260 3.700 3.960 0.001 0.000 0.236 295 G C 0.137 175.023 174.900 -0.024 0.000 0.987 295 G CA -0.232 44.840 45.100 -0.045 0.000 0.635 295 G HN 0.167 nan 8.290 nan 0.000 0.520 296 V N 3.686 123.586 119.914 -0.024 0.000 2.479 296 V HA 0.358 4.478 4.120 0.001 0.000 0.281 296 V C 0.974 177.079 176.094 0.018 0.000 1.031 296 V CA -0.186 62.118 62.300 0.006 0.000 1.038 296 V CB 0.914 32.751 31.823 0.023 0.000 0.981 296 V HN 0.680 nan 8.190 nan 0.000 0.478 297 N N 3.845 122.559 118.700 0.025 0.000 2.413 297 N HA 0.119 4.860 4.740 0.001 0.000 0.266 297 N C 0.812 176.352 175.510 0.051 0.000 1.238 297 N CA -0.517 52.552 53.050 0.031 0.000 0.972 297 N CB 1.394 39.896 38.487 0.025 0.000 1.210 297 N HN 0.509 nan 8.380 nan 0.000 0.547 298 E N -0.016 120.217 120.200 0.055 0.000 2.204 298 E HA -0.167 4.183 4.350 0.001 0.000 0.194 298 E C 1.459 178.108 176.600 0.081 0.000 0.989 298 E CA 1.022 57.468 56.400 0.076 0.000 0.824 298 E CB -0.135 29.608 29.700 0.071 0.000 0.756 298 E HN 0.750 nan 8.360 nan 0.000 0.477 299 E N -0.765 119.471 120.200 0.060 0.000 2.085 299 E HA -0.147 4.203 4.350 0.001 0.000 0.194 299 E C 1.801 178.434 176.600 0.054 0.000 0.994 299 E CA 1.530 57.962 56.400 0.053 0.000 0.801 299 E CB -0.068 29.654 29.700 0.037 0.000 0.743 299 E HN 0.166 nan 8.360 nan 0.000 0.453 300 V N 0.848 120.793 119.914 0.053 0.000 2.323 300 V HA -0.212 3.908 4.120 0.001 0.000 0.244 300 V C 2.278 178.413 176.094 0.067 0.000 1.041 300 V CA 1.285 63.612 62.300 0.046 0.000 1.025 300 V CB -0.446 31.401 31.823 0.040 0.000 0.656 300 V HN 0.353 nan 8.190 nan 0.000 0.451 301 I N 1.045 121.686 120.570 0.119 0.000 2.194 301 I HA -0.282 3.888 4.170 0.001 0.000 0.246 301 I C 2.678 178.942 176.117 0.245 0.000 1.093 301 I CA 2.172 63.609 61.300 0.228 0.000 1.355 301 I CB -1.642 36.497 38.000 0.232 0.000 1.046 301 I HN 0.336 nan 8.210 nan 0.000 0.413 302 A N 0.167 123.082 122.820 0.159 0.000 1.930 302 A HA -0.156 4.164 4.320 0.001 0.000 0.217 302 A C 2.428 180.045 177.584 0.055 0.000 1.175 302 A CA 2.120 54.232 52.037 0.125 0.000 0.627 302 A CB -0.948 18.118 19.000 0.109 0.000 0.815 302 A HN 0.409 nan 8.150 nan 0.000 0.443 303 T N 0.354 114.927 114.554 0.032 0.000 2.746 303 T HA -0.081 4.270 4.350 0.001 0.000 0.267 303 T C 1.790 176.449 174.700 -0.069 0.000 1.039 303 T CA 1.552 63.651 62.100 -0.002 0.000 1.142 303 T CB -0.377 68.494 68.868 0.005 0.000 0.866 303 T HN 0.433 nan 8.240 nan 0.000 0.444 304 I N -0.245 120.241 120.570 -0.140 0.000 2.202 304 I HA -0.087 4.083 4.170 0.001 0.000 0.242 304 I C 1.713 177.498 176.117 -0.554 0.000 1.091 304 I CA 1.560 62.632 61.300 -0.380 0.000 1.368 304 I CB -0.241 37.418 38.000 -0.567 0.000 1.058 304 I HN 0.199 nan 8.210 nan 0.000 0.410 305 F N 0.176 119.950 119.950 -0.294 0.000 2.714 305 F HA 0.097 4.624 4.527 0.001 0.000 0.294 305 F C 2.124 177.644 175.800 -0.467 0.000 1.120 305 F CA 0.419 58.084 58.000 -0.558 0.000 1.398 305 F CB 0.098 38.406 39.000 -1.155 0.000 1.120 305 F HN -0.159 nan 8.300 nan 0.000 0.589 306 K N -0.887 119.447 120.400 -0.110 0.000 2.412 306 K HA 0.079 4.400 4.320 0.001 0.000 0.201 306 K C 1.465 178.060 176.600 -0.009 0.000 1.275 306 K CA 0.193 56.459 56.287 -0.036 0.000 0.910 306 K CB 0.161 32.683 32.500 0.036 0.000 1.346 306 K HN -0.160 nan 8.250 nan 0.000 0.490 307 E N 1.171 121.367 120.200 -0.008 0.000 2.122 307 E HA -0.008 4.342 4.350 0.001 0.000 0.190 307 E C 1.522 178.133 176.600 0.019 0.000 0.977 307 E CA 1.012 57.425 56.400 0.020 0.000 0.820 307 E CB 0.138 29.857 29.700 0.031 0.000 0.770 307 E HN 0.130 nan 8.360 nan 0.000 0.462 308 N N 0.057 118.734 118.700 -0.038 0.000 2.106 308 N HA -0.067 4.673 4.740 0.001 0.000 0.188 308 N C -1.229 174.105 175.510 -0.293 0.000 1.029 308 N CA 1.259 54.247 53.050 -0.103 0.000 0.848 308 N CB -1.484 36.916 38.487 -0.146 0.000 1.007 308 N HN 0.168 nan 8.380 nan 0.000 0.423 309 P HA -0.132 nan 4.420 nan 0.000 0.218 309 P C 1.363 178.764 177.300 0.169 0.000 1.148 309 P CA 1.321 64.392 63.100 -0.049 0.000 0.822 309 P CB 0.083 31.787 31.700 0.007 0.000 0.784 310 K N 0.449 120.911 120.400 0.104 0.000 2.025 310 K HA -0.157 4.163 4.320 0.001 0.000 0.207 310 K C 1.842 178.533 176.600 0.152 0.000 1.049 310 K CA 1.525 57.895 56.287 0.139 0.000 0.933 310 K CB -0.139 32.414 32.500 0.088 0.000 0.714 310 K HN -0.022 nan 8.250 nan 0.000 0.438 311 K N 0.008 120.489 120.400 0.135 0.000 2.002 311 K HA -0.169 4.151 4.320 0.001 0.000 0.209 311 K C 1.992 178.701 176.600 0.182 0.000 1.048 311 K CA 1.850 58.244 56.287 0.179 0.000 0.930 311 K CB -0.418 32.258 32.500 0.293 0.000 0.714 311 K HN 0.126 nan 8.250 nan 0.000 0.438 312 F N 0.430 120.319 119.950 -0.102 0.000 2.147 312 F HA -0.240 4.288 4.527 0.001 0.000 0.301 312 F C 1.342 176.952 175.800 -0.316 0.000 1.084 312 F CA 1.444 59.265 58.000 -0.298 0.000 1.268 312 F CB 0.028 38.598 39.000 -0.717 0.000 1.009 312 F HN -0.042 nan 8.300 nan 0.000 0.486 313 F N -0.580 119.369 119.950 -0.001 0.000 2.641 313 F HA 0.197 4.724 4.527 0.001 0.000 0.302 313 F C 0.862 176.646 175.800 -0.027 0.000 1.098 313 F CA -0.444 57.522 58.000 -0.056 0.000 1.318 313 F CB 0.045 39.053 39.000 0.014 0.000 1.035 313 F HN -0.240 nan 8.300 nan 0.000 0.551 314 S N 0.000 115.769 115.700 0.115 0.000 2.498 314 S HA 0.000 4.470 4.470 0.001 0.000 0.327 314 S CA 0.000 58.252 58.200 0.086 0.000 1.107 314 S CB 0.000 63.252 63.200 0.086 0.000 0.593 314 S HN 0.000 nan 8.310 nan 0.000 0.517