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 2xmq_1_C DATA FIRST_RESID 24 DATA SEQUENCE AKTHSVETPY GSVTFTVYGT PKPKRPAILT YHDVGLNYKS CFQPLFQFED DATA SEQUENCE MQEIIQNFVR VHVDAPGMEE GAPVFPLGYQ YPSLDQLADM IPCVLQYLNF DATA SEQUENCE STIIGVGVGA GAYILARYAL NHPDTVEGLV LINIDPNAKG WMDWAAHKLT DATA SEQUENCE GLTSSIPEMI LGHLFSQEEL SGNSELIQKY RNIITHAPNL DNIENYWNSY DATA SEQUENCE NNRRDLNFER GGDITLRCPV MLVVGDQAPH EDAVVECNSK LDPTQTSFLK DATA SEQUENCE MADSGGQPQL TQPGKLTEAF KYFLQGMGYM A 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.384 177.584 -0.333 0.000 1.274 24 A CA 0.000 51.739 52.037 -0.497 0.000 0.836 24 A CB 0.000 18.878 19.000 -0.204 0.000 0.831 25 K N 1.594 121.799 120.400 -0.324 0.000 2.273 25 K HA 0.308 4.629 4.320 0.001 0.000 0.287 25 K C -0.214 176.171 176.600 -0.358 0.000 1.089 25 K CA 0.006 56.162 56.287 -0.218 0.000 0.909 25 K CB 0.774 33.243 32.500 -0.053 0.000 1.123 25 K HN 0.496 nan 8.250 nan 0.000 0.473 26 T N 3.605 118.042 114.554 -0.196 0.000 2.888 26 T HA 0.096 4.447 4.350 0.001 0.000 0.301 26 T C 0.019 174.679 174.700 -0.066 0.000 1.001 26 T CA 0.328 62.312 62.100 -0.193 0.000 1.147 26 T CB 0.163 68.967 68.868 -0.108 0.000 0.931 26 T HN 0.471 nan 8.240 nan 0.000 0.541 27 H N 0.057 118.828 119.070 -0.499 0.000 2.908 27 H HA 0.701 5.258 4.556 0.001 0.000 0.350 27 H C -0.437 174.372 175.328 -0.864 0.000 1.217 27 H CA -1.194 54.447 56.048 -0.678 0.000 1.168 27 H CB 2.028 31.286 29.762 -0.840 0.000 1.891 27 H HN 0.572 nan 8.280 nan 0.000 0.566 28 S N 0.965 116.314 115.700 -0.584 0.000 2.546 28 S HA 0.533 5.003 4.470 0.001 0.000 0.272 28 S C -1.319 173.076 174.600 -0.341 0.000 1.140 28 S CA -0.614 57.331 58.200 -0.425 0.000 0.920 28 S CB 1.070 64.139 63.200 -0.218 0.000 1.083 28 S HN 0.566 nan 8.310 nan 0.000 0.476 29 V N 1.468 121.302 119.914 -0.134 0.000 3.102 29 V HA 0.789 4.910 4.120 0.001 0.000 0.312 29 V C -0.680 175.434 176.094 0.034 0.000 1.135 29 V CA -0.911 61.365 62.300 -0.041 0.000 1.022 29 V CB 1.639 33.477 31.823 0.025 0.000 1.056 29 V HN 0.884 nan 8.190 nan 0.000 0.436 30 E N 0.795 121.019 120.200 0.041 0.000 2.202 30 E HA 0.767 5.118 4.350 0.001 0.000 0.272 30 E C -0.477 176.156 176.600 0.054 0.000 0.951 30 E CA -0.252 56.176 56.400 0.047 0.000 0.813 30 E CB 2.026 31.746 29.700 0.033 0.000 1.151 30 E HN 1.160 nan 8.360 nan 0.000 0.398 31 T N -0.678 113.906 114.554 0.050 0.000 2.841 31 T HA 0.366 4.716 4.350 0.001 0.000 0.296 31 T C -2.303 172.364 174.700 -0.055 0.000 1.166 31 T CA -1.733 60.392 62.100 0.042 0.000 1.007 31 T CB 1.257 70.207 68.868 0.135 0.000 1.253 31 T HN 0.102 nan 8.240 nan 0.000 0.511 32 P HA 0.024 nan 4.420 nan 0.000 0.223 32 P C -0.107 176.813 177.300 -0.634 0.000 1.144 32 P CA 1.029 63.823 63.100 -0.510 0.000 0.783 32 P CB -0.288 30.913 31.700 -0.832 0.000 0.771 33 Y N -1.561 118.740 120.300 0.001 0.000 2.716 33 Y HA 0.545 5.096 4.550 0.001 0.000 0.260 33 Y C 1.422 177.321 175.900 -0.002 0.000 1.141 33 Y CA -0.122 57.962 58.100 -0.028 0.000 1.168 33 Y CB 0.207 38.634 38.460 -0.054 0.000 1.189 33 Y HN -0.046 nan 8.280 nan 0.000 0.549 34 G N 0.748 109.613 108.800 0.108 0.000 2.526 34 G HA2 -0.012 3.949 3.960 0.001 0.000 0.250 34 G HA3 -0.012 3.949 3.960 0.001 0.000 0.250 34 G C -0.620 174.363 174.900 0.138 0.000 1.289 34 G CA -0.589 44.598 45.100 0.145 0.000 0.947 34 G HN 0.600 nan 8.290 nan 0.000 0.517 35 S N -1.762 114.031 115.700 0.154 0.000 2.578 35 S HA 0.811 5.282 4.470 0.001 0.000 0.301 35 S C -0.465 174.211 174.600 0.126 0.000 1.091 35 S CA 0.082 58.352 58.200 0.117 0.000 1.032 35 S CB 2.067 65.313 63.200 0.077 0.000 1.064 35 S HN 2.242 nan 8.310 nan 0.000 0.508 36 V N 1.970 121.954 119.914 0.116 0.000 2.656 36 V HA 0.672 4.793 4.120 0.001 0.000 0.307 36 V C -0.570 175.593 176.094 0.114 0.000 1.051 36 V CA -0.151 62.233 62.300 0.139 0.000 0.893 36 V CB 2.045 33.974 31.823 0.177 0.000 0.999 36 V HN 1.130 nan 8.190 nan 0.000 0.426 37 T N 7.888 122.482 114.554 0.067 0.000 2.867 37 T HA 0.779 5.130 4.350 0.001 0.000 0.282 37 T C -0.830 173.898 174.700 0.048 0.000 1.000 37 T CA 0.042 62.100 62.100 -0.070 0.000 1.042 37 T CB 0.772 69.606 68.868 -0.057 0.000 0.973 37 T HN 0.690 nan 8.240 nan 0.000 0.465 38 F N -0.889 119.012 119.950 -0.081 0.000 2.662 38 F HA 0.775 5.302 4.527 0.001 0.000 0.312 38 F C -0.634 175.075 175.800 -0.151 0.000 1.113 38 F CA -1.117 56.819 58.000 -0.106 0.000 0.951 38 F CB 1.243 40.170 39.000 -0.122 0.000 1.344 38 F HN 0.287 nan 8.300 nan 0.000 0.462 39 T N 1.771 116.354 114.554 0.048 0.000 2.879 39 T HA 0.613 4.963 4.350 0.001 0.000 0.290 39 T C -1.164 173.491 174.700 -0.075 0.000 0.993 39 T CA -0.593 61.440 62.100 -0.113 0.000 0.975 39 T CB 1.777 70.606 68.868 -0.066 0.000 0.981 39 T HN 0.591 nan 8.240 nan 0.000 0.439 40 V N 4.200 123.986 119.914 -0.213 0.000 2.472 40 V HA 0.566 4.687 4.120 0.001 0.000 0.290 40 V C -1.139 174.825 176.094 -0.217 0.000 1.037 40 V CA -0.681 61.556 62.300 -0.104 0.000 0.908 40 V CB 1.001 32.803 31.823 -0.035 0.000 0.985 40 V HN 0.800 nan 8.190 nan 0.000 0.454 41 Y N 1.494 121.788 120.300 -0.010 0.000 2.499 41 Y HA 0.765 5.316 4.550 0.001 0.000 0.347 41 Y C 0.615 176.548 175.900 0.055 0.000 0.987 41 Y CA 0.146 58.270 58.100 0.040 0.000 1.044 41 Y CB 2.240 40.750 38.460 0.082 0.000 1.245 41 Y HN 0.998 nan 8.280 nan 0.000 0.461 42 G N 0.911 109.846 108.800 0.225 0.000 2.712 42 G HA2 0.062 4.022 3.960 0.001 0.000 0.686 42 G HA3 0.062 4.022 3.960 0.001 0.000 0.686 42 G C -0.393 174.574 174.900 0.111 0.000 1.321 42 G CA -0.524 44.673 45.100 0.161 0.000 0.813 42 G HN 0.982 nan 8.290 nan 0.000 0.599 43 T N 0.105 114.709 114.554 0.084 0.000 2.936 43 T HA 0.818 5.169 4.350 0.001 0.000 0.282 43 T C -1.685 173.050 174.700 0.058 0.000 1.003 43 T CA -0.863 61.281 62.100 0.074 0.000 1.005 43 T CB 1.855 70.757 68.868 0.056 0.000 1.097 43 T HN 0.574 nan 8.240 nan 0.000 0.532 44 P HA 0.231 nan 4.420 nan 0.000 0.273 44 P C -0.826 176.453 177.300 -0.036 0.000 1.258 44 P CA -0.391 62.717 63.100 0.013 0.000 0.802 44 P CB 0.271 32.008 31.700 0.060 0.000 1.040 45 K N 0.815 121.155 120.400 -0.099 0.000 2.413 45 K HA 0.292 4.613 4.320 0.001 0.000 0.257 45 K C -2.249 174.286 176.600 -0.109 0.000 0.946 45 K CA -1.769 54.453 56.287 -0.107 0.000 0.823 45 K CB 1.386 33.782 32.500 -0.173 0.000 1.109 45 K HN 0.177 nan 8.250 nan 0.000 0.427 46 P HA -0.153 nan 4.420 nan 0.000 0.223 46 P C 0.642 177.922 177.300 -0.033 0.000 1.151 46 P CA 1.065 64.150 63.100 -0.025 0.000 0.787 46 P CB 0.302 32.006 31.700 0.007 0.000 0.788 47 K N -0.211 120.158 120.400 -0.051 0.000 2.493 47 K HA 0.195 4.515 4.320 0.001 0.000 0.207 47 K C 0.040 176.615 176.600 -0.043 0.000 1.033 47 K CA -0.031 56.238 56.287 -0.029 0.000 1.161 47 K CB -0.061 32.432 32.500 -0.012 0.000 0.873 47 K HN 0.059 nan 8.250 nan 0.000 0.491 48 R N 1.327 121.760 120.500 -0.111 0.000 2.744 48 R HA 0.456 4.797 4.340 0.001 0.000 0.279 48 R C -2.680 173.565 176.300 -0.092 0.000 0.977 48 R CA -1.963 54.036 56.100 -0.168 0.000 0.906 48 R CB 1.707 31.727 30.300 -0.466 0.000 1.197 48 R HN 0.085 nan 8.270 nan 0.000 0.463 49 P HA 0.077 nan 4.420 nan 0.000 0.271 49 P C -0.802 176.485 177.300 -0.021 0.000 1.233 49 P CA -0.210 62.897 63.100 0.011 0.000 0.789 49 P CB 0.608 32.364 31.700 0.094 0.000 0.951 50 A N 1.936 124.677 122.820 -0.133 0.000 2.304 50 A HA 0.501 4.821 4.320 0.001 0.000 0.301 50 A C 0.333 177.866 177.584 -0.084 0.000 1.132 50 A CA -0.859 51.058 52.037 -0.201 0.000 0.819 50 A CB 0.007 18.764 19.000 -0.406 0.000 1.094 50 A HN 0.477 nan 8.150 nan 0.000 0.492 51 I N 2.302 122.807 120.570 -0.108 0.000 2.301 51 I HA 0.215 4.386 4.170 0.001 0.000 0.292 51 I C -0.388 175.601 176.117 -0.212 0.000 1.046 51 I CA 0.085 61.311 61.300 -0.124 0.000 1.282 51 I CB 0.690 38.625 38.000 -0.108 0.000 1.409 51 I HN 0.533 nan 8.210 nan 0.000 0.484 52 L N 7.773 128.898 121.223 -0.163 0.000 2.296 52 L HA 0.519 4.860 4.340 0.001 0.000 0.286 52 L C 0.189 176.929 176.870 -0.216 0.000 1.023 52 L CA -0.182 54.529 54.840 -0.215 0.000 0.812 52 L CB 1.596 43.575 42.059 -0.132 0.000 1.223 52 L HN 0.645 nan 8.230 nan 0.000 0.421 53 T N 0.981 115.348 114.554 -0.312 0.000 2.855 53 T HA 0.479 4.830 4.350 0.001 0.000 0.281 53 T C -1.037 173.649 174.700 -0.024 0.000 1.007 53 T CA -0.527 61.367 62.100 -0.342 0.000 1.009 53 T CB 1.541 69.869 68.868 -0.900 0.000 0.983 53 T HN 0.448 nan 8.240 nan 0.000 0.455 54 Y N 2.795 123.140 120.300 0.075 0.000 2.373 54 Y HA 0.475 5.026 4.550 0.001 0.000 0.336 54 Y C -0.072 176.106 175.900 0.463 0.000 0.979 54 Y CA -1.112 57.115 58.100 0.213 0.000 1.080 54 Y CB 1.505 40.024 38.460 0.098 0.000 1.190 54 Y HN 1.086 nan 8.280 nan 0.000 0.446 55 H N 0.994 120.468 119.070 0.673 0.000 2.508 55 H HA 0.480 5.037 4.556 0.001 0.000 0.344 55 H C -0.617 174.984 175.328 0.454 0.000 1.192 55 H CA -0.939 55.409 56.048 0.500 0.000 1.290 55 H CB 0.804 30.766 29.762 0.333 0.000 1.571 55 H HN 0.461 nan 8.280 nan 0.000 0.555 56 D N 0.076 120.707 120.400 0.384 0.000 2.377 56 D HA 0.093 4.734 4.640 0.001 0.000 0.245 56 D C -0.135 176.399 176.300 0.390 0.000 1.196 56 D CA -0.501 53.654 54.000 0.258 0.000 0.962 56 D CB 1.163 41.998 40.800 0.059 0.000 1.127 56 D HN 0.374 nan 8.370 nan 0.000 0.471 57 V N 1.348 121.284 119.914 0.036 0.000 2.540 57 V HA 0.390 4.511 4.120 0.001 0.000 0.297 57 V C 1.564 177.721 176.094 0.105 0.000 1.024 57 V CA 1.263 63.524 62.300 -0.066 0.000 1.105 57 V CB 0.490 32.090 31.823 -0.372 0.000 0.938 57 V HN 0.925 nan 8.190 nan 0.000 0.482 58 G N 3.802 112.714 108.800 0.187 0.000 2.238 58 G HA2 -0.165 3.795 3.960 0.001 0.000 0.217 58 G HA3 -0.165 3.795 3.960 0.001 0.000 0.217 58 G C -0.085 174.874 174.900 0.098 0.000 0.996 58 G CA 0.035 45.190 45.100 0.092 0.000 0.632 58 G HN 0.520 nan 8.290 nan 0.000 0.503 59 L N 0.514 121.822 121.223 0.141 0.000 2.299 59 L HA 0.752 5.093 4.340 0.001 0.000 0.268 59 L C 0.221 176.914 176.870 -0.295 0.000 1.012 59 L CA -0.917 53.926 54.840 0.004 0.000 0.816 59 L CB 1.590 43.679 42.059 0.051 0.000 1.355 59 L HN 0.439 nan 8.230 nan 0.000 0.457 60 N N -1.960 116.467 118.700 -0.456 0.000 2.902 60 N HA 0.111 4.852 4.740 0.001 0.000 0.268 60 N C 0.340 175.641 175.510 -0.348 0.000 1.450 60 N CA -0.840 51.705 53.050 -0.841 0.000 0.819 60 N CB 0.202 38.474 38.487 -0.358 0.000 1.540 60 N HN 0.602 nan 8.380 nan 0.000 0.545 61 Y N 0.625 120.845 120.300 -0.133 0.000 2.062 61 Y HA -0.340 4.210 4.550 0.001 0.000 0.273 61 Y C 2.240 178.165 175.900 0.041 0.000 1.206 61 Y CA 3.038 61.202 58.100 0.106 0.000 1.125 61 Y CB -0.349 38.168 38.460 0.095 0.000 0.951 61 Y HN 0.770 nan 8.280 nan 0.000 0.501 62 K N 0.046 120.181 120.400 -0.442 0.000 2.063 62 K HA -0.166 4.155 4.320 0.001 0.000 0.208 62 K C 2.127 178.518 176.600 -0.349 0.000 1.048 62 K CA 2.039 58.018 56.287 -0.513 0.000 0.928 62 K CB -0.461 31.927 32.500 -0.186 0.000 0.713 62 K HN 0.499 nan 8.250 nan 0.000 0.442 63 S N -1.282 114.292 115.700 -0.211 0.000 2.548 63 S HA -0.020 4.450 4.470 0.001 0.000 0.215 63 S C 1.963 176.560 174.600 -0.006 0.000 0.976 63 S CA 0.240 58.386 58.200 -0.089 0.000 0.908 63 S CB -0.062 63.078 63.200 -0.100 0.000 0.781 63 S HN 0.491 nan 8.310 nan 0.000 0.519 64 C N -0.515 118.704 119.300 -0.134 0.000 2.563 64 C HA 0.524 4.984 4.460 0.001 0.000 0.346 64 C C 1.158 175.919 174.990 -0.381 0.000 1.334 64 C CA -0.133 58.736 59.018 -0.248 0.000 1.938 64 C CB -0.716 26.857 27.740 -0.279 0.000 2.445 64 C HN 0.552 nan 8.230 nan 0.000 0.541 65 F N 0.187 120.073 119.950 -0.107 0.000 2.831 65 F HA 0.289 4.816 4.527 0.001 0.000 0.334 65 F C 2.075 177.833 175.800 -0.069 0.000 1.071 65 F CA 0.261 58.268 58.000 0.012 0.000 1.172 65 F CB -0.410 38.701 39.000 0.185 0.000 1.054 65 F HN 0.171 nan 8.300 nan 0.000 0.572 66 Q N 1.349 120.973 119.800 -0.293 0.000 2.046 66 Q HA -0.107 4.233 4.340 0.001 0.000 0.200 66 Q C -0.902 175.097 176.000 -0.002 0.000 0.975 66 Q CA 1.903 57.547 55.803 -0.265 0.000 0.836 66 Q CB -0.854 27.620 28.738 -0.440 0.000 0.896 66 Q HN 0.149 nan 8.270 nan 0.000 0.428 67 P HA -0.197 nan 4.420 nan 0.000 0.214 67 P C 1.333 178.671 177.300 0.064 0.000 1.163 67 P CA 1.006 64.125 63.100 0.032 0.000 0.889 67 P CB -0.162 31.540 31.700 0.004 0.000 0.790 68 L N -1.370 119.890 121.223 0.063 0.000 1.990 68 L HA -0.149 4.192 4.340 0.001 0.000 0.213 68 L C 2.065 178.931 176.870 -0.006 0.000 1.072 68 L CA 1.970 56.812 54.840 0.004 0.000 0.755 68 L CB -1.463 40.616 42.059 0.034 0.000 0.889 68 L HN -0.151 nan 8.230 nan 0.000 0.432 69 F N -0.661 119.333 119.950 0.073 0.000 2.641 69 F HA -0.061 4.467 4.527 0.002 0.000 0.298 69 F C 2.256 178.085 175.800 0.047 0.000 1.146 69 F CA 0.836 58.868 58.000 0.053 0.000 1.464 69 F CB -0.379 38.630 39.000 0.014 0.000 1.101 69 F HN 0.308 nan 8.300 nan 0.000 0.585 70 Q N -1.498 118.399 119.800 0.162 0.000 2.246 70 Q HA 0.073 4.414 4.340 0.001 0.000 0.222 70 Q C 0.125 176.211 176.000 0.144 0.000 0.851 70 Q CA -0.417 55.460 55.803 0.123 0.000 0.945 70 Q CB 0.291 29.087 28.738 0.097 0.000 1.122 70 Q HN 0.188 nan 8.270 nan 0.000 0.508 71 F N 2.610 122.549 119.950 -0.018 0.000 2.612 71 F HA -0.129 4.400 4.527 0.003 0.000 0.389 71 F C 1.501 177.288 175.800 -0.022 0.000 1.055 71 F CA 0.261 58.245 58.000 -0.027 0.000 1.232 71 F CB 0.699 39.667 39.000 -0.053 0.000 1.044 71 F HN 0.110 nan 8.300 nan 0.000 0.560 72 E N 2.540 122.461 120.200 -0.465 0.000 2.097 72 E HA -0.268 4.083 4.350 0.001 0.000 0.196 72 E C 1.341 177.741 176.600 -0.333 0.000 1.000 72 E CA 2.243 58.434 56.400 -0.348 0.000 0.804 72 E CB -0.092 29.409 29.700 -0.333 0.000 0.740 72 E HN 0.748 nan 8.360 nan 0.000 0.454 73 D N -0.069 119.989 120.400 -0.569 0.000 2.178 73 D HA -0.168 4.473 4.640 0.001 0.000 0.201 73 D C 1.822 178.105 176.300 -0.029 0.000 0.980 73 D CA 1.243 55.107 54.000 -0.228 0.000 0.842 73 D CB -0.264 40.450 40.800 -0.144 0.000 0.948 73 D HN 0.299 nan 8.370 nan 0.000 0.472 74 M N 0.587 120.215 119.600 0.046 0.000 2.156 74 M HA -0.101 4.380 4.480 0.001 0.000 0.264 74 M C 1.829 178.142 176.300 0.022 0.000 1.067 74 M CA 1.288 56.610 55.300 0.037 0.000 1.131 74 M CB -0.300 32.282 32.600 -0.029 0.000 1.368 74 M HN -0.241 nan 8.290 nan 0.000 0.416 75 Q N 0.358 120.167 119.800 0.016 0.000 2.045 75 Q HA -0.263 4.078 4.340 0.001 0.000 0.206 75 Q C 2.129 178.161 176.000 0.055 0.000 0.991 75 Q CA 2.273 58.103 55.803 0.046 0.000 0.851 75 Q CB -0.618 28.134 28.738 0.023 0.000 0.911 75 Q HN 0.694 nan 8.270 nan 0.000 0.418 76 E N -0.026 120.185 120.200 0.019 0.000 2.065 76 E HA -0.193 4.158 4.350 0.001 0.000 0.201 76 E C 2.036 178.673 176.600 0.062 0.000 1.016 76 E CA 1.520 57.935 56.400 0.024 0.000 0.818 76 E CB -0.177 29.518 29.700 -0.007 0.000 0.749 76 E HN 0.339 nan 8.360 nan 0.000 0.453 77 I N 0.518 121.136 120.570 0.080 0.000 2.286 77 I HA -0.186 3.985 4.170 0.001 0.000 0.245 77 I C 2.118 178.373 176.117 0.231 0.000 1.104 77 I CA 0.830 62.205 61.300 0.126 0.000 1.397 77 I CB -0.165 37.906 38.000 0.117 0.000 1.072 77 I HN 0.262 nan 8.210 nan 0.000 0.417 78 I N -2.075 118.631 120.570 0.228 0.000 3.735 78 I HA 0.009 4.180 4.170 0.001 0.000 0.310 78 I C 1.979 178.288 176.117 0.320 0.000 1.270 78 I CA 0.218 61.720 61.300 0.337 0.000 1.207 78 I CB -0.333 37.832 38.000 0.275 0.000 1.013 78 I HN 0.082 nan 8.210 nan 0.000 0.452 79 Q N 2.428 122.351 119.800 0.204 0.000 2.315 79 Q HA -0.269 4.072 4.340 0.001 0.000 0.213 79 Q C 1.314 177.376 176.000 0.103 0.000 0.994 79 Q CA 2.059 57.940 55.803 0.129 0.000 0.906 79 Q CB -0.367 28.417 28.738 0.076 0.000 0.918 79 Q HN 0.692 nan 8.270 nan 0.000 0.427 80 N N -2.415 116.349 118.700 0.108 0.000 2.143 80 N HA 0.237 4.978 4.740 0.001 0.000 0.222 80 N C -1.314 173.973 175.510 -0.371 0.000 1.264 80 N CA -0.052 52.907 53.050 -0.151 0.000 0.897 80 N CB 0.781 39.108 38.487 -0.266 0.000 1.092 80 N HN -0.007 nan 8.380 nan 0.000 0.516 81 F N -0.347 119.573 119.950 -0.050 0.000 2.603 81 F HA 0.511 5.038 4.527 0.001 0.000 0.317 81 F C 0.061 175.818 175.800 -0.071 0.000 1.066 81 F CA -1.201 56.743 58.000 -0.094 0.000 0.941 81 F CB 1.225 40.185 39.000 -0.066 0.000 1.291 81 F HN -0.383 nan 8.300 nan 0.000 0.472 82 V N 1.471 121.414 119.914 0.047 0.000 2.732 82 V HA 0.577 4.697 4.120 0.001 0.000 0.297 82 V C -0.373 175.705 176.094 -0.025 0.000 1.060 82 V CA -0.772 61.516 62.300 -0.020 0.000 1.038 82 V CB 1.161 32.842 31.823 -0.237 0.000 1.003 82 V HN 0.604 nan 8.190 nan 0.000 0.481 83 R N 1.874 122.363 120.500 -0.019 0.000 2.599 83 R HA 0.765 5.105 4.340 0.001 0.000 0.295 83 R C -1.365 174.762 176.300 -0.289 0.000 0.963 83 R CA -0.509 55.456 56.100 -0.225 0.000 0.883 83 R CB 2.124 32.271 30.300 -0.255 0.000 1.171 83 R HN 0.575 nan 8.270 nan 0.000 0.450 84 V N 3.748 123.386 119.914 -0.460 0.000 2.443 84 V HA 0.346 4.466 4.120 0.001 0.000 0.293 84 V C -0.712 175.044 176.094 -0.564 0.000 1.021 84 V CA -0.874 61.232 62.300 -0.323 0.000 0.848 84 V CB 1.408 33.154 31.823 -0.128 0.000 0.998 84 V HN 0.698 nan 8.190 nan 0.000 0.424 85 H N 3.513 122.434 119.070 -0.247 0.000 2.638 85 H HA 0.492 5.048 4.556 0.001 0.000 0.303 85 H C -0.424 174.805 175.328 -0.165 0.000 1.034 85 H CA -0.351 55.467 56.048 -0.384 0.000 1.225 85 H CB 2.032 31.233 29.762 -0.935 0.000 1.394 85 H HN 0.396 nan 8.280 nan 0.000 0.477 86 V N 3.977 123.874 119.914 -0.029 0.000 2.567 86 V HA 0.084 4.205 4.120 0.001 0.000 0.289 86 V C 0.461 176.536 176.094 -0.032 0.000 1.049 86 V CA -0.452 61.807 62.300 -0.067 0.000 0.969 86 V CB 1.661 33.313 31.823 -0.284 0.000 0.995 86 V HN 0.680 nan 8.190 nan 0.000 0.471 87 D N 2.751 123.171 120.400 0.032 0.000 2.278 87 D HA 0.552 5.193 4.640 0.001 0.000 0.245 87 D C 0.084 176.415 176.300 0.052 0.000 1.052 87 D CA -0.058 54.033 54.000 0.151 0.000 0.834 87 D CB 2.122 42.999 40.800 0.129 0.000 1.194 87 D HN 0.700 nan 8.370 nan 0.000 0.481 88 A N 3.477 126.376 122.820 0.131 0.000 2.445 88 A HA 0.367 4.688 4.320 0.001 0.000 0.242 88 A C -2.208 175.465 177.584 0.148 0.000 1.075 88 A CA -0.851 51.184 52.037 -0.002 0.000 0.777 88 A CB -0.232 18.615 19.000 -0.255 0.000 1.013 88 A HN 0.295 nan 8.150 nan 0.000 0.493 89 P HA 0.172 nan 4.420 nan 0.000 0.264 89 P C 1.062 178.605 177.300 0.405 0.000 1.183 89 P CA 2.056 65.326 63.100 0.282 0.000 0.763 89 P CB 0.458 32.320 31.700 0.269 0.000 0.807 90 G N 2.804 111.709 108.800 0.176 0.000 2.184 90 G HA2 -0.300 3.661 3.960 0.001 0.000 0.264 90 G HA3 -0.300 3.661 3.960 0.001 0.000 0.264 90 G C 0.740 175.628 174.900 -0.020 0.000 0.975 90 G CA 0.267 45.315 45.100 -0.088 0.000 0.642 90 G HN 0.445 nan 8.290 nan 0.000 0.536 91 M N 1.065 120.709 119.600 0.074 0.000 2.414 91 M HA 0.212 4.692 4.480 0.001 0.000 0.251 91 M C 1.232 177.533 176.300 0.002 0.000 1.116 91 M CA 0.448 55.785 55.300 0.060 0.000 1.056 91 M CB -0.526 32.171 32.600 0.161 0.000 1.388 91 M HN 0.595 nan 8.290 nan 0.000 0.487 92 E N 1.612 121.816 120.200 0.006 0.000 2.422 92 E HA 0.011 4.361 4.350 0.001 0.000 0.260 92 E C -0.463 176.120 176.600 -0.027 0.000 1.108 92 E CA 0.057 56.455 56.400 -0.004 0.000 0.943 92 E CB 0.828 30.528 29.700 -0.001 0.000 0.961 92 E HN 0.064 nan 8.360 nan 0.000 0.443 93 E N 0.621 120.810 120.200 -0.018 0.000 2.558 93 E HA 0.079 4.430 4.350 0.001 0.000 0.255 93 E C 0.800 177.379 176.600 -0.036 0.000 0.968 93 E CA 1.374 57.758 56.400 -0.027 0.000 0.939 93 E CB 0.167 29.860 29.700 -0.012 0.000 0.921 93 E HN 0.801 nan 8.360 nan 0.000 0.477 94 G N 2.396 111.170 108.800 -0.045 0.000 2.147 94 G HA2 -0.269 3.692 3.960 0.001 0.000 0.244 94 G HA3 -0.269 3.692 3.960 0.001 0.000 0.244 94 G C 0.431 175.290 174.900 -0.069 0.000 1.005 94 G CA 0.198 45.268 45.100 -0.050 0.000 0.713 94 G HN 0.760 nan 8.290 nan 0.000 0.515 95 A N 0.647 123.415 122.820 -0.088 0.000 2.425 95 A HA 0.692 5.012 4.320 0.001 0.000 0.249 95 A C -0.799 176.682 177.584 -0.172 0.000 1.084 95 A CA -0.601 51.357 52.037 -0.132 0.000 0.781 95 A CB 0.311 19.218 19.000 -0.155 0.000 1.019 95 A HN 0.360 nan 8.150 nan 0.000 0.490 96 P HA 0.175 nan 4.420 nan 0.000 0.271 96 P C -0.462 176.630 177.300 -0.346 0.000 1.216 96 P CA -0.126 62.850 63.100 -0.206 0.000 0.771 96 P CB 0.593 32.197 31.700 -0.161 0.000 0.864 97 V N 4.747 124.521 119.914 -0.234 0.000 2.479 97 V HA -0.026 4.095 4.120 0.001 0.000 0.281 97 V C 0.760 176.741 176.094 -0.189 0.000 1.031 97 V CA 0.139 62.307 62.300 -0.219 0.000 1.038 97 V CB -1.176 30.597 31.823 -0.083 0.000 0.981 97 V HN 0.333 nan 8.190 nan 0.000 0.478 98 F N 7.681 127.561 119.950 -0.118 0.000 2.602 98 F HA 0.208 4.736 4.527 0.001 0.000 0.367 98 F C -0.991 174.790 175.800 -0.032 0.000 1.126 98 F CA -1.941 55.937 58.000 -0.204 0.000 1.321 98 F CB -0.369 38.354 39.000 -0.462 0.000 1.094 98 F HN 0.368 nan 8.300 nan 0.000 0.594 99 P HA 0.038 nan 4.420 nan 0.000 0.270 99 P C -0.332 177.104 177.300 0.226 0.000 1.223 99 P CA -0.465 62.761 63.100 0.210 0.000 0.785 99 P CB 0.758 32.584 31.700 0.210 0.000 0.923 100 L N 1.186 122.505 121.223 0.160 0.000 2.543 100 L HA 0.147 4.488 4.340 0.001 0.000 0.285 100 L C 1.673 178.632 176.870 0.149 0.000 1.236 100 L CA 2.139 57.064 54.840 0.142 0.000 0.871 100 L CB -0.770 41.349 42.059 0.099 0.000 1.121 100 L HN 0.858 nan 8.230 nan 0.000 0.501 101 G N 2.184 111.067 108.800 0.140 0.000 2.189 101 G HA2 -0.391 3.569 3.960 0.001 0.000 0.267 101 G HA3 -0.391 3.569 3.960 0.001 0.000 0.267 101 G C 0.258 175.226 174.900 0.114 0.000 0.975 101 G CA 0.338 45.503 45.100 0.109 0.000 0.644 101 G HN 0.735 nan 8.290 nan 0.000 0.537 102 Y N 1.886 122.220 120.300 0.057 0.000 2.987 102 Y HA 0.185 4.736 4.550 0.001 0.000 0.339 102 Y C 1.030 176.932 175.900 0.003 0.000 1.272 102 Y CA 0.964 59.070 58.100 0.010 0.000 1.562 102 Y CB 0.539 38.996 38.460 -0.006 0.000 1.253 102 Y HN 0.337 nan 8.280 nan 0.000 0.604 103 Q N 7.143 126.568 119.800 -0.626 0.000 2.571 103 Q HA 0.037 4.378 4.340 0.001 0.000 0.222 103 Q C -1.091 174.715 176.000 -0.325 0.000 1.167 103 Q CA -0.460 55.133 55.803 -0.350 0.000 0.966 103 Q CB 0.398 28.916 28.738 -0.366 0.000 1.274 103 Q HN 0.662 nan 8.270 nan 0.000 0.552 104 Y N 3.640 123.920 120.300 -0.034 0.000 2.497 104 Y HA 0.078 4.628 4.550 0.001 0.000 0.334 104 Y C -1.887 174.034 175.900 0.035 0.000 1.199 104 Y CA -1.340 56.823 58.100 0.105 0.000 1.425 104 Y CB 0.431 39.010 38.460 0.197 0.000 1.291 104 Y HN 0.416 nan 8.280 nan 0.000 0.562 105 P HA 0.053 nan 4.420 nan 0.000 0.269 105 P C -0.994 176.263 177.300 -0.072 0.000 1.215 105 P CA -0.113 62.830 63.100 -0.261 0.000 0.780 105 P CB 0.499 31.966 31.700 -0.388 0.000 0.898 106 S N 1.286 116.941 115.700 -0.076 0.000 2.645 106 S HA 0.225 4.696 4.470 0.001 0.000 0.266 106 S C 1.462 176.064 174.600 0.003 0.000 1.258 106 S CA -0.747 57.453 58.200 -0.001 0.000 0.990 106 S CB 0.108 63.283 63.200 -0.041 0.000 0.967 106 S HN 0.305 nan 8.310 nan 0.000 0.556 107 L N 0.211 121.463 121.223 0.049 0.000 2.079 107 L HA -0.151 4.190 4.340 0.001 0.000 0.210 107 L C 2.020 178.942 176.870 0.088 0.000 1.081 107 L CA 1.428 56.327 54.840 0.099 0.000 0.752 107 L CB -0.824 41.265 42.059 0.049 0.000 0.896 107 L HN 0.641 nan 8.230 nan 0.000 0.433 108 D N -0.042 120.388 120.400 0.050 0.000 2.097 108 D HA -0.189 4.452 4.640 0.001 0.000 0.195 108 D C 2.366 178.611 176.300 -0.092 0.000 0.989 108 D CA 1.217 55.223 54.000 0.011 0.000 0.827 108 D CB -0.109 40.690 40.800 -0.003 0.000 0.966 108 D HN 0.417 nan 8.370 nan 0.000 0.456 109 Q N -0.207 119.454 119.800 -0.231 0.000 2.172 109 Q HA 0.008 4.349 4.340 0.001 0.000 0.200 109 Q C 2.488 178.274 176.000 -0.356 0.000 0.964 109 Q CA 0.419 55.891 55.803 -0.551 0.000 0.855 109 Q CB 0.013 28.201 28.738 -0.916 0.000 0.918 109 Q HN 0.309 nan 8.270 nan 0.000 0.444 110 L N 0.269 121.391 121.223 -0.169 0.000 2.127 110 L HA -0.184 4.156 4.340 0.001 0.000 0.211 110 L C 2.395 179.265 176.870 0.001 0.000 1.089 110 L CA 1.051 55.866 54.840 -0.041 0.000 0.757 110 L CB -0.488 41.577 42.059 0.009 0.000 0.899 110 L HN 0.197 nan 8.230 nan 0.000 0.434 111 A N -0.887 121.937 122.820 0.005 0.000 2.016 111 A HA -0.136 4.185 4.320 0.001 0.000 0.217 111 A C 1.809 179.508 177.584 0.192 0.000 1.162 111 A CA 1.155 53.243 52.037 0.085 0.000 0.662 111 A CB -0.256 18.802 19.000 0.096 0.000 0.812 111 A HN 0.276 nan 8.150 nan 0.000 0.450 112 D N -0.117 120.356 120.400 0.122 0.000 2.312 112 D HA -0.047 4.593 4.640 0.001 0.000 0.211 112 D C 1.715 178.153 176.300 0.229 0.000 0.964 112 D CA 0.834 54.953 54.000 0.198 0.000 0.877 112 D CB -0.211 40.691 40.800 0.171 0.000 0.924 112 D HN 0.516 nan 8.370 nan 0.000 0.515 113 M N -0.400 119.309 119.600 0.182 0.000 2.619 113 M HA 0.068 4.549 4.480 0.001 0.000 0.251 113 M C 1.845 178.212 176.300 0.111 0.000 1.106 113 M CA 0.395 55.802 55.300 0.178 0.000 1.086 113 M CB 0.295 33.000 32.600 0.174 0.000 1.465 113 M HN -0.004 nan 8.290 nan 0.000 0.506 114 I N 0.898 121.524 120.570 0.094 0.000 2.233 114 I HA -0.136 4.035 4.170 0.001 0.000 0.243 114 I C -0.472 175.626 176.117 -0.031 0.000 1.093 114 I CA 1.243 62.510 61.300 -0.055 0.000 1.380 114 I CB -1.830 35.980 38.000 -0.318 0.000 1.067 114 I HN 0.112 nan 8.210 nan 0.000 0.413 115 P HA -0.169 nan 4.420 nan 0.000 0.217 115 P C 1.717 179.026 177.300 0.015 0.000 1.151 115 P CA 1.528 64.649 63.100 0.035 0.000 0.849 115 P CB -0.234 31.471 31.700 0.008 0.000 0.787 116 C N -1.696 117.628 119.300 0.041 0.000 2.422 116 C HA -0.059 4.402 4.460 0.001 0.000 0.279 116 C C 2.757 177.762 174.990 0.025 0.000 1.305 116 C CA 0.614 59.663 59.018 0.051 0.000 1.757 116 C CB -1.510 26.277 27.740 0.079 0.000 1.962 116 C HN 0.127 nan 8.230 nan 0.000 0.499 117 V N 0.662 120.520 119.914 -0.094 0.000 2.323 117 V HA -0.156 3.965 4.120 0.001 0.000 0.244 117 V C 2.363 178.308 176.094 -0.248 0.000 1.041 117 V CA 1.625 63.719 62.300 -0.344 0.000 1.025 117 V CB -0.549 30.889 31.823 -0.642 0.000 0.656 117 V HN 0.528 nan 8.190 nan 0.000 0.451 118 L N -0.631 120.495 121.223 -0.161 0.000 2.056 118 L HA -0.230 4.111 4.340 0.001 0.000 0.207 118 L C 2.654 179.481 176.870 -0.072 0.000 1.078 118 L CA 1.651 56.430 54.840 -0.100 0.000 0.749 118 L CB -0.572 41.473 42.059 -0.022 0.000 0.901 118 L HN 0.356 nan 8.230 nan 0.000 0.433 119 Q N -1.022 118.766 119.800 -0.019 0.000 2.124 119 Q HA -0.262 4.079 4.340 0.001 0.000 0.202 119 Q C 2.020 178.023 176.000 0.006 0.000 0.977 119 Q CA 1.892 57.694 55.803 -0.002 0.000 0.850 119 Q CB -0.196 28.554 28.738 0.021 0.000 0.901 119 Q HN 0.494 nan 8.270 nan 0.000 0.429 120 Y N -0.198 120.051 120.300 -0.085 0.000 2.439 120 Y HA -0.027 4.524 4.550 0.001 0.000 0.292 120 Y C 1.108 176.935 175.900 -0.121 0.000 1.130 120 Y CA 0.925 58.995 58.100 -0.051 0.000 1.254 120 Y CB 0.264 38.758 38.460 0.056 0.000 1.000 120 Y HN 0.013 nan 8.280 nan 0.000 0.554 121 L N 0.163 121.307 121.223 -0.131 0.000 2.640 121 L HA 0.100 4.441 4.340 0.001 0.000 0.230 121 L C 0.429 176.912 176.870 -0.646 0.000 1.123 121 L CA 0.166 54.715 54.840 -0.484 0.000 0.900 121 L CB -0.152 41.367 42.059 -0.901 0.000 1.146 121 L HN 0.112 nan 8.230 nan 0.000 0.484 122 N N 0.208 118.702 118.700 -0.344 0.000 2.725 122 N HA -0.193 4.548 4.740 0.001 0.000 0.249 122 N C -0.641 174.881 175.510 0.021 0.000 1.103 122 N CA 0.800 53.762 53.050 -0.146 0.000 0.707 122 N CB -0.953 37.484 38.487 -0.083 0.000 1.043 122 N HN 0.092 nan 8.380 nan 0.000 0.553 123 F N 0.202 120.159 119.950 0.011 0.000 2.377 123 F HA 0.337 4.865 4.527 0.001 0.000 0.328 123 F C 1.914 177.723 175.800 0.016 0.000 1.094 123 F CA -1.083 56.924 58.000 0.011 0.000 1.093 123 F CB 1.194 40.195 39.000 0.002 0.000 1.214 123 F HN -0.001 nan 8.300 nan 0.000 0.518 124 S N -1.862 113.985 115.700 0.246 0.000 2.604 124 S HA 0.198 4.669 4.470 0.001 0.000 0.235 124 S C 0.218 174.903 174.600 0.140 0.000 1.043 124 S CA 0.258 58.548 58.200 0.151 0.000 0.997 124 S CB -0.188 63.078 63.200 0.110 0.000 0.956 124 S HN 0.683 nan 8.310 nan 0.000 0.535 125 T N 1.015 115.652 114.554 0.137 0.000 2.909 125 T HA 0.784 5.134 4.350 0.001 0.000 0.299 125 T C -0.607 174.156 174.700 0.105 0.000 1.073 125 T CA -0.921 61.255 62.100 0.127 0.000 0.999 125 T CB 1.787 70.721 68.868 0.110 0.000 1.098 125 T HN 0.587 nan 8.240 nan 0.000 0.477 126 I N -0.942 119.702 120.570 0.124 0.000 2.934 126 I HA 0.777 4.948 4.170 0.001 0.000 0.306 126 I C -1.420 174.768 176.117 0.119 0.000 1.110 126 I CA -1.914 59.439 61.300 0.089 0.000 1.019 126 I CB 2.051 40.091 38.000 0.067 0.000 1.227 126 I HN 0.652 nan 8.210 nan 0.000 0.434 127 I N 2.989 123.619 120.570 0.100 0.000 2.362 127 I HA 0.504 4.675 4.170 0.001 0.000 0.289 127 I C 0.514 176.712 176.117 0.134 0.000 0.994 127 I CA -0.348 61.050 61.300 0.163 0.000 1.158 127 I CB 1.736 39.846 38.000 0.184 0.000 1.315 127 I HN 0.830 nan 8.210 nan 0.000 0.451 128 G N 5.698 114.591 108.800 0.155 0.000 2.356 128 G HA2 0.565 4.526 3.960 0.001 0.000 0.298 128 G HA3 0.565 4.526 3.960 0.001 0.000 0.298 128 G C -0.855 174.104 174.900 0.098 0.000 1.145 128 G CA -0.256 44.904 45.100 0.100 0.000 0.850 128 G HN 0.348 nan 8.290 nan 0.000 0.487 129 V N 1.510 121.441 119.914 0.028 0.000 2.483 129 V HA 0.847 4.967 4.120 0.001 0.000 0.297 129 V C 0.598 176.777 176.094 0.143 0.000 1.027 129 V CA -0.150 62.174 62.300 0.040 0.000 0.855 129 V CB 1.383 33.162 31.823 -0.074 0.000 0.995 129 V HN 1.090 nan 8.190 nan 0.000 0.424 130 G N 2.852 111.817 108.800 0.276 0.000 2.680 130 G HA2 0.750 4.711 3.960 0.001 0.000 0.290 130 G HA3 0.750 4.711 3.960 0.001 0.000 0.290 130 G C -1.788 173.333 174.900 0.368 0.000 1.355 130 G CA -0.666 44.694 45.100 0.433 0.000 0.903 130 G HN 0.534 nan 8.290 nan 0.000 0.474 131 V N 0.459 120.553 119.914 0.300 0.000 2.638 131 V HA 0.776 4.897 4.120 0.001 0.000 0.306 131 V C 1.078 177.206 176.094 0.058 0.000 1.052 131 V CA 0.718 63.070 62.300 0.087 0.000 0.885 131 V CB 0.679 32.440 31.823 -0.103 0.000 0.999 131 V HN 2.094 nan 8.190 nan 0.000 0.424 132 G N 4.386 113.165 108.800 -0.035 0.000 2.591 132 G HA2 -0.152 3.809 3.960 0.001 0.000 0.298 132 G HA3 -0.152 3.809 3.960 0.001 0.000 0.298 132 G C 1.223 176.145 174.900 0.038 0.000 1.195 132 G CA 0.588 45.631 45.100 -0.095 0.000 0.989 132 G HN 1.702 nan 8.290 nan 0.000 0.551 133 A N -0.096 122.699 122.820 -0.042 0.000 1.986 133 A HA 0.178 4.499 4.320 0.001 0.000 0.220 133 A C 2.978 180.692 177.584 0.216 0.000 1.171 133 A CA 2.959 55.066 52.037 0.117 0.000 0.640 133 A CB -1.221 17.733 19.000 -0.077 0.000 0.811 133 A HN 2.212 nan 8.150 nan 0.000 0.451 134 G N -0.536 108.404 108.800 0.232 0.000 2.421 134 G HA2 -0.017 3.944 3.960 0.001 0.000 0.216 134 G HA3 -0.017 3.944 3.960 0.001 0.000 0.216 134 G C 1.774 176.779 174.900 0.175 0.000 1.171 134 G CA 1.480 46.737 45.100 0.262 0.000 0.775 134 G HN 0.821 nan 8.290 nan 0.000 0.543 135 A N -0.072 122.864 122.820 0.192 0.000 1.902 135 A HA -0.056 4.265 4.320 0.001 0.000 0.217 135 A C 2.238 179.924 177.584 0.171 0.000 1.181 135 A CA 1.792 53.927 52.037 0.164 0.000 0.623 135 A CB -0.726 18.352 19.000 0.130 0.000 0.818 135 A HN 0.497 nan 8.150 nan 0.000 0.443 136 Y N 0.506 120.848 120.300 0.071 0.000 2.145 136 Y HA -0.182 4.368 4.550 0.001 0.000 0.286 136 Y C 2.016 177.929 175.900 0.023 0.000 1.145 136 Y CA 1.712 59.846 58.100 0.057 0.000 1.148 136 Y CB -0.273 38.227 38.460 0.066 0.000 0.981 136 Y HN 0.271 nan 8.280 nan 0.000 0.507 137 I N -0.156 120.549 120.570 0.224 0.000 2.163 137 I HA -0.373 3.798 4.170 0.001 0.000 0.243 137 I C 2.341 178.445 176.117 -0.023 0.000 1.085 137 I CA 1.623 62.934 61.300 0.019 0.000 1.347 137 I CB -0.545 37.263 38.000 -0.319 0.000 1.044 137 I HN 0.270 nan 8.210 nan 0.000 0.408 138 L N 0.339 121.560 121.223 -0.002 0.000 2.131 138 L HA -0.197 4.143 4.340 0.001 0.000 0.210 138 L C 2.767 179.720 176.870 0.137 0.000 1.092 138 L CA 1.181 56.078 54.840 0.095 0.000 0.759 138 L CB -0.664 41.459 42.059 0.107 0.000 0.903 138 L HN 0.270 nan 8.230 nan 0.000 0.435 139 A N 0.209 123.061 122.820 0.054 0.000 1.897 139 A HA -0.198 4.123 4.320 0.001 0.000 0.215 139 A C 2.330 179.896 177.584 -0.030 0.000 1.181 139 A CA 1.409 53.475 52.037 0.048 0.000 0.620 139 A CB -0.362 18.687 19.000 0.082 0.000 0.821 139 A HN 0.300 nan 8.150 nan 0.000 0.443 140 R N -1.014 119.381 120.500 -0.175 0.000 2.073 140 R HA -0.187 4.154 4.340 0.001 0.000 0.234 140 R C 1.927 178.201 176.300 -0.042 0.000 1.134 140 R CA 2.186 58.178 56.100 -0.181 0.000 0.952 140 R CB -1.250 28.908 30.300 -0.236 0.000 0.850 140 R HN 0.539 nan 8.270 nan 0.000 0.433 141 Y N 0.696 120.971 120.300 -0.041 0.000 2.069 141 Y HA -0.288 4.263 4.550 0.001 0.000 0.278 141 Y C 2.127 178.060 175.900 0.055 0.000 1.175 141 Y CA 2.424 60.547 58.100 0.039 0.000 1.134 141 Y CB -0.934 37.565 38.460 0.065 0.000 0.965 141 Y HN 0.216 nan 8.280 nan 0.000 0.498 142 A N 0.407 123.238 122.820 0.019 0.000 1.927 142 A HA -0.234 4.086 4.320 0.001 0.000 0.220 142 A C 2.340 179.857 177.584 -0.112 0.000 1.185 142 A CA 2.171 54.190 52.037 -0.030 0.000 0.639 142 A CB -1.269 17.789 19.000 0.097 0.000 0.820 142 A HN 0.609 nan 8.150 nan 0.000 0.451 143 L N -0.587 120.578 121.223 -0.096 0.000 2.141 143 L HA -0.155 4.186 4.340 0.001 0.000 0.209 143 L C 2.019 178.769 176.870 -0.200 0.000 1.094 143 L CA 1.037 55.819 54.840 -0.096 0.000 0.763 143 L CB -0.563 41.461 42.059 -0.059 0.000 0.908 143 L HN 0.383 nan 8.230 nan 0.000 0.437 144 N N -1.191 117.303 118.700 -0.342 0.000 2.354 144 N HA -0.066 4.675 4.740 0.001 0.000 0.179 144 N C 0.429 175.442 175.510 -0.829 0.000 1.021 144 N CA 0.973 53.665 53.050 -0.596 0.000 0.887 144 N CB 0.110 38.160 38.487 -0.728 0.000 0.974 144 N HN 0.346 nan 8.380 nan 0.000 0.437 145 H N -1.077 117.788 119.070 -0.343 0.000 2.695 145 H HA 0.196 4.753 4.556 0.001 0.000 0.222 145 H C -1.759 173.450 175.328 -0.199 0.000 1.412 145 H CA -1.092 54.777 56.048 -0.299 0.000 1.347 145 H CB 1.401 30.875 29.762 -0.480 0.000 1.858 145 H HN 0.111 nan 8.280 nan 0.000 0.519 146 P HA -0.122 nan 4.420 nan 0.000 0.220 146 P C 0.601 177.922 177.300 0.035 0.000 1.148 146 P CA 1.136 64.230 63.100 -0.010 0.000 0.803 146 P CB 0.257 31.948 31.700 -0.016 0.000 0.782 147 D N -0.979 119.448 120.400 0.046 0.000 2.355 147 D HA -0.079 4.562 4.640 0.001 0.000 0.218 147 D C 1.497 177.850 176.300 0.087 0.000 1.004 147 D CA 0.829 54.865 54.000 0.060 0.000 0.880 147 D CB -1.117 39.714 40.800 0.051 0.000 0.911 147 D HN 0.181 nan 8.370 nan 0.000 0.528 148 T N -2.121 112.500 114.554 0.111 0.000 3.129 148 T HA 0.130 4.481 4.350 0.001 0.000 0.251 148 T C 0.529 175.348 174.700 0.199 0.000 1.117 148 T CA -0.299 61.897 62.100 0.160 0.000 1.034 148 T CB -0.169 68.822 68.868 0.206 0.000 0.968 148 T HN -0.030 nan 8.240 nan 0.000 0.526 149 V N 1.980 121.997 119.914 0.171 0.000 2.350 149 V HA 0.347 4.467 4.120 0.001 0.000 0.285 149 V C 0.513 176.695 176.094 0.147 0.000 1.014 149 V CA -0.627 61.786 62.300 0.188 0.000 0.831 149 V CB 1.352 33.297 31.823 0.204 0.000 1.000 149 V HN 0.401 nan 8.190 nan 0.000 0.433 150 E N 3.279 123.572 120.200 0.156 0.000 2.474 150 E HA 0.371 4.722 4.350 0.001 0.000 0.194 150 E C 0.858 177.548 176.600 0.149 0.000 1.041 150 E CA 0.410 56.894 56.400 0.141 0.000 0.874 150 E CB 0.908 30.709 29.700 0.168 0.000 0.914 150 E HN 0.833 nan 8.360 nan 0.000 0.498 151 G N 0.650 109.572 108.800 0.205 0.000 2.473 151 G HA2 0.414 4.375 3.960 0.001 0.000 0.298 151 G HA3 0.414 4.375 3.960 0.001 0.000 0.298 151 G C -1.767 173.345 174.900 0.353 0.000 1.575 151 G CA -0.888 44.401 45.100 0.314 0.000 0.846 151 G HN -0.024 nan 8.290 nan 0.000 0.585 152 L N 1.145 122.591 121.223 0.371 0.000 2.381 152 L HA 0.587 4.928 4.340 0.001 0.000 0.274 152 L C -0.335 176.581 176.870 0.077 0.000 0.988 152 L CA -1.207 53.762 54.840 0.215 0.000 0.824 152 L CB 2.407 44.551 42.059 0.142 0.000 1.263 152 L HN 0.337 nan 8.230 nan 0.000 0.410 153 V N 5.266 125.201 119.914 0.035 0.000 2.318 153 V HA 0.335 4.456 4.120 0.001 0.000 0.271 153 V C 0.015 176.113 176.094 0.008 0.000 1.030 153 V CA -0.237 62.006 62.300 -0.094 0.000 0.844 153 V CB 1.268 33.051 31.823 -0.068 0.000 1.015 153 V HN 0.494 nan 8.190 nan 0.000 0.460 154 L N 6.815 128.036 121.223 -0.003 0.000 2.313 154 L HA 0.548 4.889 4.340 0.001 0.000 0.273 154 L C -0.340 176.556 176.870 0.043 0.000 1.028 154 L CA -0.235 54.632 54.840 0.046 0.000 0.871 154 L CB 1.050 43.136 42.059 0.045 0.000 1.242 154 L HN 0.474 nan 8.230 nan 0.000 0.434 155 I N 4.171 124.775 120.570 0.058 0.000 2.371 155 I HA 0.162 4.332 4.170 0.001 0.000 0.290 155 I C 0.345 176.460 176.117 -0.005 0.000 1.028 155 I CA -0.210 61.108 61.300 0.030 0.000 1.345 155 I CB 0.511 38.524 38.000 0.022 0.000 1.407 155 I HN 0.638 nan 8.210 nan 0.000 0.501 156 N N 4.053 122.746 118.700 -0.013 0.000 2.725 156 N HA -0.230 4.511 4.740 0.001 0.000 0.249 156 N C -0.232 175.201 175.510 -0.129 0.000 1.103 156 N CA 0.572 53.575 53.050 -0.077 0.000 0.707 156 N CB -1.446 36.920 38.487 -0.202 0.000 1.043 156 N HN 0.610 nan 8.380 nan 0.000 0.553 157 I N 0.744 121.308 120.570 -0.010 0.000 2.618 157 I HA -0.025 4.146 4.170 0.001 0.000 0.284 157 I C 0.273 176.424 176.117 0.058 0.000 1.146 157 I CA 0.483 61.814 61.300 0.052 0.000 1.425 157 I CB 0.477 38.535 38.000 0.097 0.000 1.383 157 I HN -0.006 nan 8.210 nan 0.000 0.562 158 D N 9.435 129.897 120.400 0.103 0.000 2.454 158 D HA 0.314 4.955 4.640 0.001 0.000 0.247 158 D C -2.062 174.320 176.300 0.136 0.000 1.129 158 D CA -1.805 52.258 54.000 0.105 0.000 0.877 158 D CB 1.678 42.548 40.800 0.117 0.000 1.082 158 D HN 0.328 nan 8.370 nan 0.000 0.537 159 P HA 0.096 nan 4.420 nan 0.000 0.255 159 P C -0.531 176.782 177.300 0.021 0.000 1.248 159 P CA -0.048 63.106 63.100 0.090 0.000 0.807 159 P CB 0.385 32.088 31.700 0.006 0.000 1.150 160 N N 0.081 118.774 118.700 -0.012 0.000 2.361 160 N HA 0.458 5.199 4.740 0.001 0.000 0.302 160 N C -0.163 175.272 175.510 -0.124 0.000 1.074 160 N CA -0.813 52.200 53.050 -0.063 0.000 0.850 160 N CB 1.575 40.024 38.487 -0.064 0.000 1.228 160 N HN -0.098 nan 8.380 nan 0.000 0.491 161 A N 1.609 124.357 122.820 -0.121 0.000 2.536 161 A HA -0.025 4.295 4.320 0.001 0.000 0.234 161 A C 0.301 177.752 177.584 -0.222 0.000 1.076 161 A CA 0.266 52.200 52.037 -0.173 0.000 0.769 161 A CB 0.111 19.060 19.000 -0.085 0.000 1.020 161 A HN 0.623 nan 8.150 nan 0.000 0.508 162 K N 1.354 121.540 120.400 -0.357 0.000 2.419 162 K HA 0.151 4.471 4.320 0.001 0.000 0.282 162 K C 1.076 177.531 176.600 -0.241 0.000 1.056 162 K CA 0.485 56.470 56.287 -0.502 0.000 1.035 162 K CB 0.085 31.869 32.500 -1.193 0.000 0.921 162 K HN 0.865 nan 8.250 nan 0.000 0.472 163 G N 3.134 111.804 108.800 -0.216 0.000 2.794 163 G HA2 -0.165 3.796 3.960 0.001 0.000 0.249 163 G HA3 -0.165 3.796 3.960 0.001 0.000 0.249 163 G C 0.926 175.780 174.900 -0.077 0.000 1.236 163 G CA -0.362 44.620 45.100 -0.196 0.000 0.880 163 G HN 0.971 nan 8.290 nan 0.000 0.586 164 W N -0.532 120.839 121.300 0.117 0.000 2.576 164 W HA 0.051 4.712 4.660 0.002 0.000 0.270 164 W C 1.984 178.588 176.519 0.141 0.000 1.255 164 W CA 0.283 57.730 57.345 0.170 0.000 1.314 164 W CB -0.704 28.817 29.460 0.101 0.000 1.101 164 W HN 0.347 nan 8.180 nan 0.000 0.595 165 M N 1.387 120.574 119.600 -0.689 0.000 2.086 165 M HA -0.192 4.288 4.480 0.001 0.000 0.261 165 M C 1.699 177.918 176.300 -0.135 0.000 1.067 165 M CA 2.056 57.099 55.300 -0.427 0.000 1.116 165 M CB -0.727 31.461 32.600 -0.688 0.000 1.348 165 M HN -0.162 nan 8.290 nan 0.000 0.407 166 D N -0.704 119.580 120.400 -0.193 0.000 2.123 166 D HA -0.200 4.440 4.640 0.001 0.000 0.196 166 D C 1.660 177.946 176.300 -0.022 0.000 0.992 166 D CA 1.371 55.286 54.000 -0.142 0.000 0.833 166 D CB -0.411 40.221 40.800 -0.281 0.000 0.954 166 D HN 0.508 nan 8.370 nan 0.000 0.455 167 W N 1.219 122.506 121.300 -0.022 0.000 2.418 167 W HA -0.032 4.629 4.660 0.002 0.000 0.292 167 W C 2.591 179.169 176.519 0.097 0.000 1.213 167 W CA 0.948 58.301 57.345 0.013 0.000 1.283 167 W CB 0.020 29.485 29.460 0.009 0.000 1.119 167 W HN -0.059 nan 8.180 nan 0.000 0.542 168 A N 0.101 123.140 122.820 0.365 0.000 1.873 168 A HA -0.090 4.231 4.320 0.001 0.000 0.215 168 A C 1.964 179.672 177.584 0.206 0.000 1.186 168 A CA 2.048 54.244 52.037 0.264 0.000 0.616 168 A CB -1.280 17.869 19.000 0.248 0.000 0.823 168 A HN 0.195 nan 8.150 nan 0.000 0.442 169 A N -1.366 121.550 122.820 0.160 0.000 1.969 169 A HA -0.191 4.129 4.320 0.001 0.000 0.218 169 A C 2.114 179.786 177.584 0.147 0.000 1.169 169 A CA 1.669 53.776 52.037 0.116 0.000 0.635 169 A CB -0.906 18.131 19.000 0.061 0.000 0.810 169 A HN 0.750 nan 8.150 nan 0.000 0.445 170 H N 0.619 119.745 119.070 0.093 0.000 2.321 170 H HA -0.084 4.473 4.556 0.001 0.000 0.300 170 H C 1.696 177.126 175.328 0.170 0.000 1.087 170 H CA 1.966 58.085 56.048 0.118 0.000 1.319 170 H CB -0.050 29.755 29.762 0.073 0.000 1.379 170 H HN 0.499 nan 8.280 nan 0.000 0.501 171 K N 0.472 121.065 120.400 0.323 0.000 2.097 171 K HA -0.099 4.221 4.320 0.001 0.000 0.206 171 K C 2.472 179.136 176.600 0.107 0.000 1.049 171 K CA 0.546 56.968 56.287 0.223 0.000 0.933 171 K CB 0.051 32.691 32.500 0.233 0.000 0.717 171 K HN 0.241 nan 8.250 nan 0.000 0.442 172 L N 1.595 122.879 121.223 0.102 0.000 1.948 172 L HA -0.206 4.135 4.340 0.001 0.000 0.212 172 L C 2.104 178.995 176.870 0.035 0.000 1.074 172 L CA 2.058 56.938 54.840 0.066 0.000 0.753 172 L CB -1.083 41.017 42.059 0.070 0.000 0.888 172 L HN 0.275 nan 8.230 nan 0.000 0.432 173 T N -0.070 114.496 114.554 0.020 0.000 2.624 173 T HA -0.260 4.091 4.350 0.001 0.000 0.266 173 T C 1.656 176.343 174.700 -0.023 0.000 1.050 173 T CA 1.567 63.662 62.100 -0.008 0.000 1.163 173 T CB -1.116 67.737 68.868 -0.026 0.000 0.861 173 T HN 0.643 nan 8.240 nan 0.000 0.443 174 G N 0.925 109.696 108.800 -0.049 0.000 2.549 174 G HA2 -0.174 3.787 3.960 0.001 0.000 0.222 174 G HA3 -0.174 3.787 3.960 0.001 0.000 0.222 174 G C 1.263 176.171 174.900 0.013 0.000 1.100 174 G CA 0.628 45.713 45.100 -0.025 0.000 0.739 174 G HN 0.527 nan 8.290 nan 0.000 0.577 175 L N -0.513 120.721 121.223 0.018 0.000 2.591 175 L HA 0.212 4.553 4.340 0.001 0.000 0.228 175 L C 2.108 178.986 176.870 0.014 0.000 1.133 175 L CA 0.568 55.422 54.840 0.023 0.000 0.880 175 L CB 0.532 42.608 42.059 0.027 0.000 1.033 175 L HN 0.118 nan 8.230 nan 0.000 0.450 176 T N -2.605 111.954 114.554 0.007 0.000 3.046 176 T HA 0.153 4.504 4.350 0.001 0.000 0.270 176 T C 0.508 175.206 174.700 -0.005 0.000 0.920 176 T CA 0.010 62.112 62.100 0.003 0.000 0.874 176 T CB 0.623 69.493 68.868 0.004 0.000 1.214 176 T HN -0.038 nan 8.240 nan 0.000 0.536 177 S N 2.180 117.875 115.700 -0.009 0.000 2.475 177 S HA 0.587 5.058 4.470 0.001 0.000 0.298 177 S C 0.178 174.767 174.600 -0.018 0.000 1.119 177 S CA -0.700 57.489 58.200 -0.018 0.000 1.085 177 S CB 1.536 64.721 63.200 -0.025 0.000 1.028 177 S HN 0.539 nan 8.310 nan 0.000 0.489 178 S N 2.707 118.390 115.700 -0.027 0.000 2.589 178 S HA 0.279 4.750 4.470 0.001 0.000 0.265 178 S C 1.367 175.938 174.600 -0.048 0.000 1.342 178 S CA -0.540 57.642 58.200 -0.030 0.000 1.005 178 S CB -0.017 63.157 63.200 -0.044 0.000 0.909 178 S HN 0.618 nan 8.310 nan 0.000 0.555 179 I N 1.528 122.073 120.570 -0.042 0.000 2.163 179 I HA -0.085 4.086 4.170 0.001 0.000 0.243 179 I C -0.797 175.203 176.117 -0.197 0.000 1.085 179 I CA 1.133 62.382 61.300 -0.085 0.000 1.347 179 I CB -1.281 36.708 38.000 -0.018 0.000 1.044 179 I HN 0.545 nan 8.210 nan 0.000 0.408 180 P HA -0.180 nan 4.420 nan 0.000 0.215 180 P C 1.402 178.607 177.300 -0.159 0.000 1.157 180 P CA 1.330 64.329 63.100 -0.169 0.000 0.868 180 P CB -0.022 31.596 31.700 -0.137 0.000 0.788 181 E N -1.166 118.964 120.200 -0.118 0.000 2.110 181 E HA -0.168 4.183 4.350 0.001 0.000 0.193 181 E C 2.008 178.543 176.600 -0.108 0.000 0.988 181 E CA 1.164 57.513 56.400 -0.086 0.000 0.804 181 E CB -0.802 28.862 29.700 -0.060 0.000 0.745 181 E HN 0.283 nan 8.360 nan 0.000 0.458 182 M N -0.128 119.381 119.600 -0.151 0.000 2.117 182 M HA -0.110 4.371 4.480 0.001 0.000 0.262 182 M C 2.125 178.171 176.300 -0.423 0.000 1.065 182 M CA 1.164 56.355 55.300 -0.182 0.000 1.114 182 M CB -0.052 32.487 32.600 -0.102 0.000 1.361 182 M HN 0.024 nan 8.290 nan 0.000 0.408 183 I N -0.374 119.810 120.570 -0.643 0.000 2.252 183 I HA -0.309 3.862 4.170 0.001 0.000 0.245 183 I C 2.036 178.012 176.117 -0.235 0.000 1.102 183 I CA 1.079 61.948 61.300 -0.718 0.000 1.385 183 I CB -0.310 37.298 38.000 -0.653 0.000 1.064 183 I HN 0.266 nan 8.210 nan 0.000 0.414 184 L N 0.356 121.510 121.223 -0.114 0.000 2.081 184 L HA -0.205 4.136 4.340 0.001 0.000 0.212 184 L C 2.552 179.471 176.870 0.080 0.000 1.080 184 L CA 1.739 56.616 54.840 0.061 0.000 0.754 184 L CB -0.989 41.107 42.059 0.062 0.000 0.893 184 L HN 0.343 nan 8.230 nan 0.000 0.433 185 G N -1.831 106.977 108.800 0.013 0.000 2.443 185 G HA2 -0.314 3.647 3.960 0.001 0.000 0.219 185 G HA3 -0.314 3.647 3.960 0.001 0.000 0.219 185 G C 1.339 176.268 174.900 0.049 0.000 1.131 185 G CA 0.844 45.964 45.100 0.033 0.000 0.775 185 G HN 0.486 nan 8.290 nan 0.000 0.547 186 H N 0.162 119.215 119.070 -0.030 0.000 2.423 186 H HA 0.161 4.718 4.556 0.001 0.000 0.297 186 H C 2.220 177.541 175.328 -0.011 0.000 1.075 186 H CA 1.139 57.218 56.048 0.053 0.000 1.342 186 H CB -0.080 29.746 29.762 0.107 0.000 1.395 186 H HN 0.303 nan 8.280 nan 0.000 0.530 187 L N -1.295 119.777 121.223 -0.252 0.000 2.298 187 L HA 0.178 4.519 4.340 0.001 0.000 0.209 187 L C -0.213 176.194 176.870 -0.773 0.000 1.084 187 L CA 0.023 54.516 54.840 -0.577 0.000 0.816 187 L CB 0.246 41.931 42.059 -0.624 0.000 0.967 187 L HN 0.082 nan 8.230 nan 0.000 0.460 188 F N -1.252 118.621 119.950 -0.127 0.000 2.620 188 F HA 0.345 4.872 4.527 0.001 0.000 0.320 188 F C 0.537 176.275 175.800 -0.103 0.000 1.069 188 F CA -1.180 56.749 58.000 -0.118 0.000 0.953 188 F CB 1.508 40.442 39.000 -0.111 0.000 1.322 188 F HN -0.267 nan 8.300 nan 0.000 0.479 189 S N 0.364 116.136 115.700 0.121 0.000 2.617 189 S HA 0.199 4.670 4.470 0.001 0.000 0.269 189 S C 0.697 175.318 174.600 0.034 0.000 1.292 189 S CA -0.426 57.794 58.200 0.034 0.000 1.010 189 S CB 1.568 64.776 63.200 0.013 0.000 0.944 189 S HN 0.669 nan 8.310 nan 0.000 0.536 190 Q N 0.817 120.620 119.800 0.005 0.000 2.084 190 Q HA -0.092 4.249 4.340 0.001 0.000 0.202 190 Q C 2.076 178.070 176.000 -0.011 0.000 0.978 190 Q CA 2.157 57.958 55.803 -0.003 0.000 0.844 190 Q CB -0.573 28.160 28.738 -0.009 0.000 0.898 190 Q HN 0.966 nan 8.270 nan 0.000 0.426 191 E N 0.213 120.406 120.200 -0.011 0.000 2.086 191 E HA -0.306 4.045 4.350 0.001 0.000 0.205 191 E C 1.639 178.224 176.600 -0.026 0.000 1.027 191 E CA 1.851 58.241 56.400 -0.017 0.000 0.830 191 E CB -0.055 29.636 29.700 -0.014 0.000 0.751 191 E HN 0.488 nan 8.360 nan 0.000 0.456 192 E N 0.124 120.312 120.200 -0.020 0.000 2.110 192 E HA -0.194 4.156 4.350 0.001 0.000 0.193 192 E C 2.374 178.917 176.600 -0.096 0.000 0.988 192 E CA 1.038 57.408 56.400 -0.051 0.000 0.804 192 E CB -0.124 29.565 29.700 -0.019 0.000 0.745 192 E HN 0.368 nan 8.360 nan 0.000 0.458 193 L N 1.016 122.199 121.223 -0.067 0.000 1.994 193 L HA -0.207 4.134 4.340 0.001 0.000 0.208 193 L C 2.644 179.472 176.870 -0.069 0.000 1.071 193 L CA 1.455 56.247 54.840 -0.079 0.000 0.745 193 L CB -0.534 41.502 42.059 -0.039 0.000 0.892 193 L HN 0.113 nan 8.230 nan 0.000 0.431 194 S N 0.163 115.834 115.700 -0.048 0.000 2.355 194 S HA -0.121 4.350 4.470 0.001 0.000 0.222 194 S C 2.175 176.746 174.600 -0.048 0.000 1.031 194 S CA 0.911 59.085 58.200 -0.042 0.000 0.993 194 S CB -1.272 61.909 63.200 -0.031 0.000 0.859 194 S HN 0.524 nan 8.310 nan 0.000 0.453 195 G N 2.373 111.143 108.800 -0.050 0.000 2.661 195 G HA2 -0.403 3.558 3.960 0.001 0.000 0.224 195 G HA3 -0.403 3.558 3.960 0.001 0.000 0.224 195 G C 0.696 175.557 174.900 -0.065 0.000 1.114 195 G CA 1.576 46.644 45.100 -0.054 0.000 0.751 195 G HN 0.582 nan 8.290 nan 0.000 0.609 196 N N -0.473 118.177 118.700 -0.084 0.000 2.725 196 N HA -0.197 4.543 4.740 0.001 0.000 0.251 196 N C 0.824 176.281 175.510 -0.087 0.000 1.031 196 N CA 0.939 53.935 53.050 -0.090 0.000 0.720 196 N CB -1.393 37.055 38.487 -0.065 0.000 0.930 196 N HN 0.773 nan 8.380 nan 0.000 0.543 197 S N -1.183 114.454 115.700 -0.105 0.000 2.641 197 S HA 0.065 4.536 4.470 0.001 0.000 0.251 197 S C 1.305 175.857 174.600 -0.080 0.000 1.332 197 S CA 0.335 58.483 58.200 -0.086 0.000 0.968 197 S CB 0.705 63.849 63.200 -0.094 0.000 0.987 197 S HN 0.384 nan 8.310 nan 0.000 0.587 198 E N -0.587 119.578 120.200 -0.057 0.000 2.150 198 E HA -0.055 4.296 4.350 0.001 0.000 0.193 198 E C 1.806 178.387 176.600 -0.031 0.000 0.985 198 E CA 0.818 57.194 56.400 -0.039 0.000 0.814 198 E CB -0.256 29.429 29.700 -0.024 0.000 0.752 198 E HN 0.618 nan 8.360 nan 0.000 0.466 199 L N 0.299 121.495 121.223 -0.044 0.000 2.044 199 L HA -0.126 4.215 4.340 0.001 0.000 0.205 199 L C 1.896 178.724 176.870 -0.069 0.000 1.075 199 L CA 1.182 56.015 54.840 -0.011 0.000 0.747 199 L CB -0.254 41.763 42.059 -0.070 0.000 0.903 199 L HN 0.197 nan 8.230 nan 0.000 0.435 200 I N -0.328 120.089 120.570 -0.254 0.000 2.248 200 I HA -0.353 3.817 4.170 0.001 0.000 0.248 200 I C 2.511 178.530 176.117 -0.163 0.000 1.107 200 I CA 1.530 62.605 61.300 -0.375 0.000 1.373 200 I CB -1.343 36.428 38.000 -0.383 0.000 1.055 200 I HN 0.498 nan 8.210 nan 0.000 0.418 201 Q N 0.304 120.048 119.800 -0.092 0.000 2.079 201 Q HA -0.217 4.124 4.340 0.001 0.000 0.200 201 Q C 2.341 178.326 176.000 -0.024 0.000 0.974 201 Q CA 1.548 57.320 55.803 -0.052 0.000 0.840 201 Q CB -0.106 28.607 28.738 -0.041 0.000 0.898 201 Q HN 0.418 nan 8.270 nan 0.000 0.430 202 K N -0.187 120.211 120.400 -0.003 0.000 2.026 202 K HA -0.194 4.127 4.320 0.001 0.000 0.208 202 K C 1.727 178.273 176.600 -0.089 0.000 1.048 202 K CA 1.404 57.673 56.287 -0.031 0.000 0.929 202 K CB -0.065 32.438 32.500 0.006 0.000 0.713 202 K HN 0.183 nan 8.250 nan 0.000 0.439 203 Y N 0.656 120.913 120.300 -0.072 0.000 2.263 203 Y HA -0.084 4.467 4.550 0.001 0.000 0.292 203 Y C 2.523 178.406 175.900 -0.028 0.000 1.130 203 Y CA 1.460 59.545 58.100 -0.024 0.000 1.179 203 Y CB -0.232 38.252 38.460 0.040 0.000 0.998 203 Y HN 0.100 nan 8.280 nan 0.000 0.532 204 R N 0.689 121.212 120.500 0.038 0.000 2.117 204 R HA -0.224 4.117 4.340 0.001 0.000 0.243 204 R C 2.179 178.461 176.300 -0.030 0.000 1.143 204 R CA 1.814 57.906 56.100 -0.012 0.000 0.968 204 R CB -0.373 29.902 30.300 -0.041 0.000 0.863 204 R HN 0.340 nan 8.270 nan 0.000 0.444 205 N N 0.614 119.311 118.700 -0.004 0.000 2.207 205 N HA -0.106 4.635 4.740 0.001 0.000 0.182 205 N C 1.880 177.404 175.510 0.024 0.000 1.020 205 N CA 1.200 54.288 53.050 0.063 0.000 0.858 205 N CB -0.002 38.524 38.487 0.065 0.000 0.991 205 N HN 0.271 nan 8.380 nan 0.000 0.427 206 I N 1.005 121.530 120.570 -0.075 0.000 2.208 206 I HA -0.269 3.901 4.170 0.001 0.000 0.245 206 I C 2.165 178.243 176.117 -0.064 0.000 1.097 206 I CA 1.068 62.302 61.300 -0.110 0.000 1.363 206 I CB -0.103 37.745 38.000 -0.254 0.000 1.051 206 I HN 0.146 nan 8.210 nan 0.000 0.413 207 I N -0.331 120.206 120.570 -0.055 0.000 2.296 207 I HA -0.189 3.981 4.170 0.001 0.000 0.242 207 I C 2.502 178.556 176.117 -0.105 0.000 1.087 207 I CA 1.220 62.487 61.300 -0.056 0.000 1.393 207 I CB -0.542 37.443 38.000 -0.025 0.000 1.093 207 I HN 0.147 nan 8.210 nan 0.000 0.421 208 T N -0.217 114.235 114.554 -0.171 0.000 2.759 208 T HA -0.177 4.173 4.350 0.001 0.000 0.269 208 T C 1.335 175.786 174.700 -0.416 0.000 1.042 208 T CA 1.311 63.216 62.100 -0.326 0.000 1.140 208 T CB -0.291 68.293 68.868 -0.473 0.000 0.864 208 T HN 0.349 nan 8.240 nan 0.000 0.455 209 H N 0.194 119.238 119.070 -0.043 0.000 2.505 209 H HA 0.574 5.131 4.556 0.001 0.000 0.286 209 H C 0.748 176.050 175.328 -0.044 0.000 1.072 209 H CA -0.446 55.577 56.048 -0.041 0.000 1.141 209 H CB -0.301 29.435 29.762 -0.043 0.000 1.550 209 H HN 0.272 nan 8.280 nan 0.000 0.547 210 A N 3.368 126.192 122.820 0.006 0.000 2.545 210 A HA 0.067 4.388 4.320 0.001 0.000 0.253 210 A C -0.879 176.702 177.584 -0.004 0.000 1.074 210 A CA -0.846 51.186 52.037 -0.008 0.000 0.760 210 A CB 0.369 19.353 19.000 -0.026 0.000 1.005 210 A HN 0.125 nan 8.150 nan 0.000 0.506 211 P HA -0.133 nan 4.420 nan 0.000 0.225 211 P C 0.669 177.953 177.300 -0.026 0.000 1.148 211 P CA 1.323 64.415 63.100 -0.014 0.000 0.779 211 P CB 0.183 31.869 31.700 -0.023 0.000 0.780 212 N N -0.599 118.082 118.700 -0.032 0.000 2.205 212 N HA -0.019 4.722 4.740 0.001 0.000 0.201 212 N C 1.428 176.925 175.510 -0.022 0.000 1.128 212 N CA -0.159 52.864 53.050 -0.044 0.000 0.867 212 N CB -0.820 37.640 38.487 -0.045 0.000 0.996 212 N HN -0.150 nan 8.380 nan 0.000 0.503 213 L N 1.089 122.303 121.223 -0.014 0.000 2.089 213 L HA -0.191 4.150 4.340 0.001 0.000 0.213 213 L C 1.077 177.955 176.870 0.015 0.000 1.079 213 L CA 1.990 56.826 54.840 -0.007 0.000 0.758 213 L CB -0.621 41.427 42.059 -0.019 0.000 0.891 213 L HN 0.120 nan 8.230 nan 0.000 0.433 214 D N -0.851 119.562 120.400 0.023 0.000 2.178 214 D HA -0.165 4.476 4.640 0.001 0.000 0.202 214 D C 1.866 178.210 176.300 0.072 0.000 0.974 214 D CA 1.414 55.447 54.000 0.055 0.000 0.841 214 D CB -0.416 40.423 40.800 0.065 0.000 0.953 214 D HN 0.606 nan 8.370 nan 0.000 0.478 215 N N 0.727 119.455 118.700 0.046 0.000 2.104 215 N HA -0.098 4.643 4.740 0.001 0.000 0.190 215 N C 2.080 177.599 175.510 0.014 0.000 1.024 215 N CA 0.586 53.672 53.050 0.061 0.000 0.853 215 N CB 0.016 38.489 38.487 -0.024 0.000 1.008 215 N HN 0.173 nan 8.380 nan 0.000 0.424 216 I N 1.362 121.963 120.570 0.052 0.000 2.286 216 I HA -0.219 3.952 4.170 0.001 0.000 0.248 216 I C 2.552 178.749 176.117 0.133 0.000 1.115 216 I CA 1.075 62.441 61.300 0.111 0.000 1.392 216 I CB -0.252 37.791 38.000 0.071 0.000 1.065 216 I HN 0.232 nan 8.210 nan 0.000 0.418 217 E N 1.301 121.566 120.200 0.107 0.000 2.153 217 E HA -0.237 4.113 4.350 0.001 0.000 0.194 217 E C 1.776 178.494 176.600 0.197 0.000 0.988 217 E CA 1.457 57.967 56.400 0.183 0.000 0.811 217 E CB 0.022 29.811 29.700 0.148 0.000 0.746 217 E HN 0.523 nan 8.360 nan 0.000 0.466 218 N N -0.604 118.135 118.700 0.067 0.000 2.120 218 N HA -0.201 4.540 4.740 0.001 0.000 0.188 218 N C 1.602 177.093 175.510 -0.030 0.000 1.024 218 N CA 1.173 54.214 53.050 -0.016 0.000 0.852 218 N CB -0.251 38.104 38.487 -0.220 0.000 1.003 218 N HN 0.197 nan 8.380 nan 0.000 0.424 219 Y N 0.535 120.654 120.300 -0.301 0.000 2.242 219 Y HA -0.187 4.363 4.550 0.001 0.000 0.291 219 Y C 1.924 177.936 175.900 0.187 0.000 1.137 219 Y CA 0.933 59.007 58.100 -0.044 0.000 1.181 219 Y CB -0.732 37.746 38.460 0.030 0.000 0.989 219 Y HN 0.292 nan 8.280 nan 0.000 0.527 220 W N 1.364 122.660 121.300 -0.006 0.000 2.354 220 W HA -0.297 4.364 4.660 0.001 0.000 0.315 220 W C 1.770 178.313 176.519 0.040 0.000 1.206 220 W CA 1.967 59.271 57.345 -0.067 0.000 1.290 220 W CB -0.648 28.789 29.460 -0.039 0.000 1.152 220 W HN 0.188 nan 8.180 nan 0.000 0.489 221 N N 0.314 119.041 118.700 0.045 0.000 2.037 221 N HA -0.248 4.492 4.740 0.001 0.000 0.196 221 N C 1.938 177.440 175.510 -0.013 0.000 1.034 221 N CA 2.483 55.514 53.050 -0.033 0.000 0.861 221 N CB -0.807 37.727 38.487 0.077 0.000 1.039 221 N HN -0.047 nan 8.380 nan 0.000 0.427 222 S N -0.121 115.654 115.700 0.125 0.000 2.372 222 S HA -0.225 4.245 4.470 0.001 0.000 0.227 222 S C 1.724 176.305 174.600 -0.031 0.000 1.044 222 S CA 1.183 59.459 58.200 0.126 0.000 1.050 222 S CB -0.458 62.950 63.200 0.347 0.000 0.901 222 S HN 0.407 nan 8.310 nan 0.000 0.447 223 Y N 2.847 123.033 120.300 -0.190 0.000 2.145 223 Y HA -0.149 4.402 4.550 0.001 0.000 0.286 223 Y C 2.122 177.737 175.900 -0.475 0.000 1.145 223 Y CA 1.710 59.590 58.100 -0.367 0.000 1.148 223 Y CB -0.530 37.664 38.460 -0.444 0.000 0.981 223 Y HN 0.216 nan 8.280 nan 0.000 0.507 224 N N 0.409 118.740 118.700 -0.616 0.000 2.244 224 N HA -0.167 4.574 4.740 0.001 0.000 0.183 224 N C 0.975 176.153 175.510 -0.552 0.000 1.016 224 N CA 1.297 53.852 53.050 -0.825 0.000 0.866 224 N CB -0.473 37.482 38.487 -0.885 0.000 0.980 224 N HN 0.528 nan 8.380 nan 0.000 0.430 225 N N 1.513 120.051 118.700 -0.270 0.000 2.461 225 N HA -0.034 4.706 4.740 0.001 0.000 0.188 225 N C 0.239 175.638 175.510 -0.184 0.000 1.134 225 N CA -0.083 52.915 53.050 -0.086 0.000 0.878 225 N CB 0.463 38.946 38.487 -0.007 0.000 0.972 225 N HN 0.470 nan 8.380 nan 0.000 0.456 226 R N 1.771 122.042 120.500 -0.381 0.000 2.817 226 R HA 0.014 4.354 4.340 0.001 0.000 0.264 226 R C 0.137 176.280 176.300 -0.261 0.000 1.009 226 R CA 0.196 56.037 56.100 -0.431 0.000 1.133 226 R CB 0.420 30.186 30.300 -0.889 0.000 1.013 226 R HN 0.070 nan 8.270 nan 0.000 0.453 227 R N 0.730 121.157 120.500 -0.122 0.000 2.797 227 R HA 0.322 4.663 4.340 0.001 0.000 0.251 227 R C -0.690 175.627 176.300 0.029 0.000 1.107 227 R CA -1.048 55.031 56.100 -0.035 0.000 1.084 227 R CB 0.456 30.752 30.300 -0.008 0.000 1.205 227 R HN 0.549 nan 8.270 nan 0.000 0.515 228 D N 0.824 121.215 120.400 -0.014 0.000 2.488 228 D HA -0.012 4.628 4.640 0.001 0.000 0.238 228 D C 0.986 177.229 176.300 -0.096 0.000 1.138 228 D CA 0.322 54.294 54.000 -0.046 0.000 0.873 228 D CB 1.083 41.847 40.800 -0.060 0.000 1.183 228 D HN 0.425 nan 8.370 nan 0.000 0.458 229 L N 2.345 123.429 121.223 -0.231 0.000 2.307 229 L HA -0.047 4.294 4.340 0.001 0.000 0.211 229 L C 0.707 177.270 176.870 -0.512 0.000 1.099 229 L CA 0.115 54.650 54.840 -0.507 0.000 0.816 229 L CB -0.090 41.388 42.059 -0.968 0.000 0.952 229 L HN 0.431 nan 8.230 nan 0.000 0.455 230 N N -0.059 118.423 118.700 -0.364 0.000 2.735 230 N HA -0.202 4.539 4.740 0.001 0.000 0.248 230 N C -0.604 174.839 175.510 -0.112 0.000 1.083 230 N CA 0.532 53.470 53.050 -0.187 0.000 0.703 230 N CB -1.524 36.896 38.487 -0.111 0.000 1.005 230 N HN 0.058 nan 8.380 nan 0.000 0.550 231 F N 1.475 121.402 119.950 -0.038 0.000 2.569 231 F HA 0.017 4.545 4.527 0.001 0.000 0.395 231 F C 1.438 177.221 175.800 -0.028 0.000 1.028 231 F CA 0.198 58.175 58.000 -0.038 0.000 1.158 231 F CB 0.189 39.163 39.000 -0.043 0.000 1.023 231 F HN 0.009 nan 8.300 nan 0.000 0.547 232 E N 4.038 124.338 120.200 0.167 0.000 2.151 232 E HA 0.215 4.566 4.350 0.001 0.000 0.275 232 E C -0.142 176.498 176.600 0.067 0.000 0.936 232 E CA -1.058 55.395 56.400 0.087 0.000 0.777 232 E CB 0.979 30.710 29.700 0.052 0.000 1.108 232 E HN 0.574 nan 8.360 nan 0.000 0.401 233 R N 2.730 123.255 120.500 0.042 0.000 2.449 233 R HA 0.071 4.411 4.340 0.001 0.000 0.296 233 R C 0.707 177.014 176.300 0.012 0.000 1.047 233 R CA 1.120 57.230 56.100 0.015 0.000 1.018 233 R CB 0.068 30.371 30.300 0.005 0.000 0.962 233 R HN 0.804 nan 8.270 nan 0.000 0.428 234 G N 3.232 112.035 108.800 0.005 0.000 2.449 234 G HA2 -0.289 3.672 3.960 0.001 0.000 0.304 234 G HA3 -0.289 3.672 3.960 0.001 0.000 0.304 234 G C 0.326 175.233 174.900 0.010 0.000 0.962 234 G CA 0.563 45.666 45.100 0.005 0.000 0.943 234 G HN 0.909 nan 8.290 nan 0.000 0.514 235 G N -1.461 107.350 108.800 0.019 0.000 2.583 235 G HA2 0.506 4.467 3.960 0.001 0.000 0.280 235 G HA3 0.506 4.467 3.960 0.001 0.000 0.280 235 G C 0.632 175.544 174.900 0.019 0.000 1.376 235 G CA 0.382 45.493 45.100 0.019 0.000 1.043 235 G HN 0.074 nan 8.290 nan 0.000 0.538 236 D N -0.648 119.762 120.400 0.017 0.000 2.183 236 D HA -0.039 4.602 4.640 0.001 0.000 0.203 236 D C 1.095 177.409 176.300 0.022 0.000 0.969 236 D CA 0.856 54.864 54.000 0.013 0.000 0.842 236 D CB 0.165 40.968 40.800 0.004 0.000 0.957 236 D HN 0.206 nan 8.370 nan 0.000 0.484 237 I N 1.903 122.497 120.570 0.040 0.000 2.268 237 I HA 0.128 4.299 4.170 0.001 0.000 0.290 237 I C 0.209 176.422 176.117 0.160 0.000 1.125 237 I CA -0.200 61.144 61.300 0.073 0.000 1.236 237 I CB 0.383 38.406 38.000 0.038 0.000 1.469 237 I HN -0.186 nan 8.210 nan 0.000 0.512 238 T N 2.126 116.751 114.554 0.119 0.000 2.716 238 T HA 0.660 5.011 4.350 0.001 0.000 0.286 238 T C -0.403 174.305 174.700 0.014 0.000 1.052 238 T CA -0.984 61.160 62.100 0.074 0.000 1.024 238 T CB 1.647 70.500 68.868 -0.024 0.000 1.349 238 T HN 0.156 nan 8.240 nan 0.000 0.525 239 L N 0.800 121.951 121.223 -0.120 0.000 2.307 239 L HA 0.558 4.899 4.340 0.001 0.000 0.282 239 L C 1.223 178.060 176.870 -0.054 0.000 1.051 239 L CA -0.843 53.945 54.840 -0.087 0.000 0.804 239 L CB 1.400 43.360 42.059 -0.166 0.000 1.197 239 L HN 0.670 nan 8.230 nan 0.000 0.431 240 R N 0.848 121.339 120.500 -0.017 0.000 2.362 240 R HA 0.136 4.477 4.340 0.001 0.000 0.227 240 R C 0.154 176.458 176.300 0.006 0.000 0.905 240 R CA -0.123 55.973 56.100 -0.007 0.000 1.067 240 R CB 0.240 30.539 30.300 -0.001 0.000 1.078 240 R HN 0.791 nan 8.270 nan 0.000 0.516 241 C N -0.128 119.185 119.300 0.021 0.000 2.358 241 C HA 0.660 5.121 4.460 0.001 0.000 0.354 241 C C -2.362 172.669 174.990 0.068 0.000 1.183 241 C CA -2.959 56.088 59.018 0.047 0.000 2.150 241 C CB 1.846 29.634 27.740 0.080 0.000 2.361 241 C HN 0.074 nan 8.230 nan 0.000 0.535 242 P HA 0.258 nan 4.420 nan 0.000 0.267 242 P C -0.749 176.757 177.300 0.344 0.000 1.200 242 P CA 0.353 63.548 63.100 0.158 0.000 0.772 242 P CB 0.575 32.304 31.700 0.047 0.000 0.855 243 V N 4.437 124.549 119.914 0.329 0.000 2.638 243 V HA 0.389 4.510 4.120 0.001 0.000 0.306 243 V C 0.056 176.201 176.094 0.085 0.000 1.052 243 V CA -0.601 61.815 62.300 0.194 0.000 0.885 243 V CB 1.964 33.806 31.823 0.031 0.000 0.999 243 V HN 0.574 nan 8.190 nan 0.000 0.424 244 M N 6.111 125.542 119.600 -0.282 0.000 2.066 244 M HA 0.558 5.039 4.480 0.001 0.000 0.340 244 M C -1.351 174.873 176.300 -0.126 0.000 1.053 244 M CA -0.419 54.711 55.300 -0.284 0.000 0.983 244 M CB 0.734 32.939 32.600 -0.659 0.000 1.520 244 M HN 0.533 nan 8.290 nan 0.000 0.428 245 L N 5.499 126.722 121.223 0.001 0.000 2.380 245 L HA 0.562 4.903 4.340 0.001 0.000 0.273 245 L C -0.729 176.264 176.870 0.205 0.000 1.138 245 L CA -0.662 54.213 54.840 0.059 0.000 0.832 245 L CB 1.108 43.133 42.059 -0.058 0.000 1.124 245 L HN 0.471 nan 8.230 nan 0.000 0.454 246 V N 3.660 123.670 119.914 0.160 0.000 2.841 246 V HA 0.706 4.826 4.120 0.001 0.000 0.310 246 V C -0.537 175.645 176.094 0.147 0.000 1.090 246 V CA -0.647 61.742 62.300 0.147 0.000 0.930 246 V CB 2.573 34.429 31.823 0.055 0.000 1.014 246 V HN 0.504 nan 8.190 nan 0.000 0.425 247 V N 2.007 122.002 119.914 0.135 0.000 3.177 247 V HA 0.775 4.895 4.120 0.001 0.000 0.287 247 V C 0.059 176.180 176.094 0.044 0.000 1.465 247 V CA 0.217 62.579 62.300 0.103 0.000 1.020 247 V CB 2.437 34.371 31.823 0.187 0.000 1.152 247 V HN 1.138 nan 8.190 nan 0.000 0.448 248 G N 1.851 110.660 108.800 0.015 0.000 2.476 248 G HA2 0.464 4.424 3.960 0.001 0.000 0.269 248 G HA3 0.464 4.424 3.960 0.001 0.000 0.269 248 G C -0.589 174.310 174.900 -0.002 0.000 1.195 248 G CA -0.072 45.023 45.100 -0.009 0.000 0.843 248 G HN 0.898 nan 8.290 nan 0.000 0.545 249 D N 0.332 120.721 120.400 -0.019 0.000 2.424 249 D HA 0.177 4.818 4.640 0.001 0.000 0.244 249 D C 0.574 176.868 176.300 -0.009 0.000 1.134 249 D CA 0.300 54.291 54.000 -0.015 0.000 0.881 249 D CB 0.539 41.322 40.800 -0.029 0.000 1.191 249 D HN 0.243 nan 8.370 nan 0.000 0.445 250 Q N -0.300 119.498 119.800 -0.002 0.000 2.457 250 Q HA -0.210 4.131 4.340 0.001 0.000 0.283 250 Q C -0.710 175.281 176.000 -0.014 0.000 1.234 250 Q CA 1.095 56.894 55.803 -0.007 0.000 0.877 250 Q CB -2.402 26.330 28.738 -0.009 0.000 1.250 250 Q HN 0.514 nan 8.270 nan 0.000 0.481 251 A N -0.219 122.593 122.820 -0.013 0.000 2.256 251 A HA 0.681 5.002 4.320 0.001 0.000 0.318 251 A C -1.209 176.331 177.584 -0.073 0.000 1.103 251 A CA -1.132 50.885 52.037 -0.034 0.000 0.860 251 A CB 0.510 19.496 19.000 -0.023 0.000 1.182 251 A HN 0.004 nan 8.150 nan 0.000 0.501 252 P HA -0.119 nan 4.420 nan 0.000 0.218 252 P C 0.530 177.615 177.300 -0.359 0.000 1.149 252 P CA 1.397 64.327 63.100 -0.284 0.000 0.817 252 P CB 0.018 31.467 31.700 -0.418 0.000 0.785 253 H N -1.256 117.799 119.070 -0.025 0.000 2.517 253 H HA 0.126 4.683 4.556 0.001 0.000 0.282 253 H C 1.708 177.049 175.328 0.020 0.000 1.023 253 H CA 0.162 56.209 56.048 -0.001 0.000 1.169 253 H CB 0.059 29.813 29.762 -0.013 0.000 1.454 253 H HN 0.363 nan 8.280 nan 0.000 0.556 254 E N 1.518 121.773 120.200 0.092 0.000 2.038 254 E HA -0.193 4.157 4.350 0.001 0.000 0.195 254 E C 0.893 177.553 176.600 0.100 0.000 1.000 254 E CA 1.477 57.942 56.400 0.108 0.000 0.803 254 E CB 0.316 30.061 29.700 0.076 0.000 0.750 254 E HN 0.270 nan 8.360 nan 0.000 0.448 255 D N 0.353 120.790 120.400 0.062 0.000 2.104 255 D HA -0.179 4.461 4.640 0.001 0.000 0.194 255 D C 1.861 178.186 176.300 0.042 0.000 0.994 255 D CA 1.604 55.631 54.000 0.045 0.000 0.830 255 D CB -0.521 40.290 40.800 0.018 0.000 0.959 255 D HN 0.349 nan 8.370 nan 0.000 0.452 256 A N 0.547 123.404 122.820 0.062 0.000 1.902 256 A HA -0.146 4.175 4.320 0.001 0.000 0.217 256 A C 2.542 180.144 177.584 0.030 0.000 1.181 256 A CA 1.428 53.499 52.037 0.058 0.000 0.623 256 A CB -0.744 18.318 19.000 0.104 0.000 0.818 256 A HN 0.161 nan 8.150 nan 0.000 0.443 257 V N -0.555 119.382 119.914 0.037 0.000 2.307 257 V HA -0.222 3.899 4.120 0.001 0.000 0.245 257 V C 2.542 178.512 176.094 -0.206 0.000 1.045 257 V CA 1.835 64.103 62.300 -0.053 0.000 1.024 257 V CB -0.895 30.938 31.823 0.017 0.000 0.651 257 V HN 0.353 nan 8.190 nan 0.000 0.449 258 V N 0.549 120.401 119.914 -0.104 0.000 2.282 258 V HA -0.369 3.752 4.120 0.001 0.000 0.249 258 V C 2.575 178.601 176.094 -0.113 0.000 1.057 258 V CA 2.678 64.909 62.300 -0.114 0.000 1.032 258 V CB -0.597 31.266 31.823 0.068 0.000 0.645 258 V HN 0.808 nan 8.190 nan 0.000 0.447 259 E N -0.723 119.447 120.200 -0.051 0.000 2.031 259 E HA -0.277 4.074 4.350 0.001 0.000 0.193 259 E C 2.307 178.884 176.600 -0.038 0.000 0.994 259 E CA 2.020 58.403 56.400 -0.030 0.000 0.800 259 E CB -0.729 28.968 29.700 -0.006 0.000 0.752 259 E HN 0.535 nan 8.360 nan 0.000 0.447 260 C N 1.063 120.343 119.300 -0.034 0.000 2.363 260 C HA -0.243 4.218 4.460 0.001 0.000 0.274 260 C C 2.719 177.648 174.990 -0.101 0.000 1.183 260 C CA 1.795 60.808 59.018 -0.008 0.000 1.771 260 C CB -1.721 26.021 27.740 0.005 0.000 2.059 260 C HN 0.702 nan 8.230 nan 0.000 0.455 261 N N 0.637 119.195 118.700 -0.235 0.000 2.132 261 N HA -0.150 4.591 4.740 0.001 0.000 0.191 261 N C 1.860 177.292 175.510 -0.130 0.000 1.015 261 N CA 2.377 55.268 53.050 -0.264 0.000 0.864 261 N CB -0.327 37.882 38.487 -0.464 0.000 1.006 261 N HN 0.736 nan 8.380 nan 0.000 0.430 262 S N -1.217 114.431 115.700 -0.088 0.000 2.515 262 S HA 0.046 4.517 4.470 0.001 0.000 0.231 262 S C 1.366 175.954 174.600 -0.019 0.000 0.987 262 S CA 0.477 58.655 58.200 -0.037 0.000 0.936 262 S CB -0.078 63.111 63.200 -0.018 0.000 0.766 262 S HN 0.297 nan 8.310 nan 0.000 0.528 263 K N 0.192 120.583 120.400 -0.014 0.000 2.353 263 K HA 0.372 4.693 4.320 0.001 0.000 0.195 263 K C -0.098 176.482 176.600 -0.032 0.000 1.031 263 K CA -0.009 56.291 56.287 0.021 0.000 1.079 263 K CB 0.245 32.812 32.500 0.113 0.000 0.857 263 K HN 0.388 nan 8.250 nan 0.000 0.535 264 L N 1.043 122.205 121.223 -0.102 0.000 2.334 264 L HA 0.217 4.558 4.340 0.001 0.000 0.270 264 L C 0.152 176.964 176.870 -0.096 0.000 1.018 264 L CA -1.032 53.708 54.840 -0.167 0.000 0.811 264 L CB 1.027 42.924 42.059 -0.270 0.000 1.271 264 L HN -0.060 nan 8.230 nan 0.000 0.443 265 D N 2.598 122.945 120.400 -0.088 0.000 2.402 265 D HA 0.003 4.643 4.640 0.001 0.000 0.268 265 D C -1.714 174.569 176.300 -0.028 0.000 1.294 265 D CA -1.301 52.671 54.000 -0.046 0.000 0.945 265 D CB 1.165 41.941 40.800 -0.041 0.000 1.112 265 D HN 0.172 nan 8.370 nan 0.000 0.517 266 P HA -0.128 nan 4.420 nan 0.000 0.221 266 P C 1.216 178.525 177.300 0.015 0.000 1.145 266 P CA 1.237 64.339 63.100 0.003 0.000 0.795 266 P CB -0.009 31.696 31.700 0.007 0.000 0.775 267 T N -3.797 110.762 114.554 0.009 0.000 2.867 267 T HA -0.101 4.250 4.350 0.001 0.000 0.268 267 T C 1.587 176.300 174.700 0.022 0.000 1.057 267 T CA 1.017 63.125 62.100 0.012 0.000 1.136 267 T CB -0.569 68.301 68.868 0.003 0.000 0.874 267 T HN 0.186 nan 8.240 nan 0.000 0.466 268 Q N 0.333 120.147 119.800 0.023 0.000 2.135 268 Q HA 0.242 4.583 4.340 0.001 0.000 0.222 268 Q C -0.696 175.350 176.000 0.076 0.000 0.808 268 Q CA -0.072 55.757 55.803 0.043 0.000 1.049 268 Q CB 1.187 29.938 28.738 0.023 0.000 1.168 268 Q HN 0.323 nan 8.270 nan 0.000 0.483 269 T N 0.905 115.496 114.554 0.062 0.000 2.906 269 T HA 0.289 4.640 4.350 0.001 0.000 0.302 269 T C -0.325 174.430 174.700 0.092 0.000 1.002 269 T CA -0.449 61.688 62.100 0.062 0.000 0.988 269 T CB 1.298 70.161 68.868 -0.008 0.000 0.972 269 T HN 0.124 nan 8.240 nan 0.000 0.447 270 S N 2.435 118.218 115.700 0.139 0.000 2.713 270 S HA 0.841 5.311 4.470 0.001 0.000 0.283 270 S C -0.916 173.808 174.600 0.207 0.000 1.161 270 S CA -0.852 57.444 58.200 0.161 0.000 0.999 270 S CB 1.333 64.639 63.200 0.177 0.000 1.039 270 S HN 0.486 nan 8.310 nan 0.000 0.548 271 F N 1.443 121.406 119.950 0.021 0.000 2.745 271 F HA 0.522 5.050 4.527 0.001 0.000 0.343 271 F C -1.579 174.228 175.800 0.012 0.000 1.196 271 F CA -1.993 56.011 58.000 0.007 0.000 1.021 271 F CB 1.157 40.162 39.000 0.009 0.000 1.297 271 F HN 0.597 nan 8.300 nan 0.000 0.486 272 L N 7.190 128.489 121.223 0.127 0.000 2.270 272 L HA 0.432 4.773 4.340 0.001 0.000 0.286 272 L C -0.473 176.267 176.870 -0.218 0.000 1.059 272 L CA -0.012 54.783 54.840 -0.074 0.000 0.839 272 L CB 0.341 42.411 42.059 0.019 0.000 1.221 272 L HN 0.601 nan 8.230 nan 0.000 0.431 273 K N 6.566 126.663 120.400 -0.505 0.000 2.292 273 K HA 0.412 4.733 4.320 0.001 0.000 0.270 273 K C -1.037 175.441 176.600 -0.204 0.000 1.062 273 K CA -0.477 55.567 56.287 -0.405 0.000 0.916 273 K CB 0.656 32.764 32.500 -0.654 0.000 1.166 273 K HN 0.653 nan 8.250 nan 0.000 0.458 274 M N 3.405 122.940 119.600 -0.108 0.000 2.144 274 M HA 0.262 4.743 4.480 0.001 0.000 0.356 274 M C 0.181 176.445 176.300 -0.060 0.000 1.217 274 M CA -0.528 54.728 55.300 -0.074 0.000 1.087 274 M CB 1.641 34.210 32.600 -0.052 0.000 1.609 274 M HN 0.610 nan 8.290 nan 0.000 0.467 275 A N 2.236 125.023 122.820 -0.055 0.000 2.462 275 A HA 0.189 4.510 4.320 0.001 0.000 0.243 275 A C 0.509 178.073 177.584 -0.035 0.000 1.076 275 A CA -0.207 51.805 52.037 -0.042 0.000 0.773 275 A CB 0.052 19.030 19.000 -0.037 0.000 1.010 275 A HN 1.009 nan 8.150 nan 0.000 0.493 276 D N 0.552 120.934 120.400 -0.029 0.000 2.907 276 D HA -0.175 4.466 4.640 0.001 0.000 0.226 276 D C 0.952 177.234 176.300 -0.030 0.000 1.141 276 D CA 1.502 55.486 54.000 -0.027 0.000 0.779 276 D CB -1.437 39.348 40.800 -0.025 0.000 1.095 276 D HN 0.862 nan 8.370 nan 0.000 0.430 277 S N -1.530 114.152 115.700 -0.030 0.000 2.554 277 S HA 0.447 4.918 4.470 0.001 0.000 0.227 277 S C 1.316 175.901 174.600 -0.025 0.000 1.050 277 S CA 0.994 59.173 58.200 -0.036 0.000 0.927 277 S CB 1.583 64.756 63.200 -0.046 0.000 0.859 277 S HN 0.965 nan 8.310 nan 0.000 0.494 278 G N 1.072 109.863 108.800 -0.015 0.000 2.598 278 G HA2 -0.047 3.913 3.960 0.001 0.000 0.244 278 G HA3 -0.047 3.913 3.960 0.001 0.000 0.244 278 G C 0.753 175.637 174.900 -0.026 0.000 1.302 278 G CA -0.117 44.986 45.100 0.005 0.000 0.903 278 G HN 1.145 nan 8.290 nan 0.000 0.575 279 G N -1.189 107.589 108.800 -0.038 0.000 2.511 279 G HA2 0.296 4.257 3.960 0.001 0.000 0.217 279 G HA3 0.296 4.257 3.960 0.001 0.000 0.217 279 G C 0.795 175.518 174.900 -0.296 0.000 1.133 279 G CA 1.533 46.530 45.100 -0.171 0.000 0.792 279 G HN 0.631 nan 8.290 nan 0.000 0.539 280 Q N 0.149 119.778 119.800 -0.284 0.000 2.849 280 Q HA 0.190 4.530 4.340 0.001 0.000 0.289 280 Q C -2.100 173.799 176.000 -0.167 0.000 1.012 280 Q CA -1.659 53.966 55.803 -0.298 0.000 0.899 280 Q CB 1.998 30.462 28.738 -0.457 0.000 1.235 280 Q HN 0.212 nan 8.270 nan 0.000 0.457 281 P HA -0.196 nan 4.420 nan 0.000 0.220 281 P C 1.382 178.611 177.300 -0.117 0.000 1.148 281 P CA 1.202 64.243 63.100 -0.099 0.000 0.803 281 P CB 0.356 32.012 31.700 -0.073 0.000 0.782 282 Q N -0.069 119.651 119.800 -0.134 0.000 2.369 282 Q HA -0.061 4.280 4.340 0.001 0.000 0.206 282 Q C 1.649 177.557 176.000 -0.154 0.000 0.963 282 Q CA 1.334 57.056 55.803 -0.134 0.000 0.894 282 Q CB -1.160 27.518 28.738 -0.100 0.000 0.965 282 Q HN 0.297 nan 8.270 nan 0.000 0.475 283 L N 1.055 122.180 121.223 -0.163 0.000 2.354 283 L HA 0.041 4.382 4.340 0.001 0.000 0.212 283 L C 2.374 179.170 176.870 -0.123 0.000 1.091 283 L CA 1.363 56.116 54.840 -0.145 0.000 0.828 283 L CB -0.093 41.859 42.059 -0.177 0.000 0.973 283 L HN 0.315 nan 8.230 nan 0.000 0.461 284 T N -4.514 109.974 114.554 -0.110 0.000 3.039 284 T HA 0.033 4.384 4.350 0.001 0.000 0.250 284 T C 1.155 175.786 174.700 -0.115 0.000 1.052 284 T CA 0.106 62.151 62.100 -0.091 0.000 1.125 284 T CB 0.157 68.989 68.868 -0.059 0.000 0.908 284 T HN 0.049 nan 8.240 nan 0.000 0.473 285 Q N 1.476 121.197 119.800 -0.132 0.000 2.647 285 Q HA 0.278 4.618 4.340 0.001 0.000 0.400 285 Q C -2.037 173.822 176.000 -0.236 0.000 0.959 285 Q CA -1.896 53.815 55.803 -0.152 0.000 1.079 285 Q CB 1.198 29.876 28.738 -0.100 0.000 1.351 285 Q HN 0.407 nan 8.270 nan 0.000 0.411 286 P HA -0.217 nan 4.420 nan 0.000 0.216 286 P C 1.422 178.373 177.300 -0.581 0.000 1.154 286 P CA 1.759 64.517 63.100 -0.570 0.000 0.865 286 P CB 0.099 31.212 31.700 -0.979 0.000 0.789 287 G N 0.668 109.125 108.800 -0.571 0.000 2.545 287 G HA2 -0.296 3.665 3.960 0.001 0.000 0.217 287 G HA3 -0.296 3.665 3.960 0.001 0.000 0.217 287 G C 1.757 176.648 174.900 -0.015 0.000 1.218 287 G CA 1.089 46.097 45.100 -0.155 0.000 0.787 287 G HN 0.250 nan 8.290 nan 0.000 0.571 288 K N -0.494 119.884 120.400 -0.037 0.000 2.103 288 K HA -0.043 4.278 4.320 0.001 0.000 0.207 288 K C 2.467 179.071 176.600 0.006 0.000 1.048 288 K CA 1.143 57.432 56.287 0.004 0.000 0.930 288 K CB -0.248 32.247 32.500 -0.007 0.000 0.716 288 K HN 0.290 nan 8.250 nan 0.000 0.444 289 L N 0.883 122.081 121.223 -0.042 0.000 2.109 289 L HA -0.091 4.250 4.340 0.001 0.000 0.207 289 L C 1.879 178.759 176.870 0.016 0.000 1.086 289 L CA 1.858 56.683 54.840 -0.024 0.000 0.760 289 L CB -0.661 41.354 42.059 -0.073 0.000 0.910 289 L HN 0.031 nan 8.230 nan 0.000 0.437 290 T N -0.675 113.879 114.554 0.001 0.000 2.867 290 T HA -0.160 4.191 4.350 0.001 0.000 0.268 290 T C 1.763 176.507 174.700 0.075 0.000 1.057 290 T CA 1.565 63.709 62.100 0.074 0.000 1.136 290 T CB -0.101 68.855 68.868 0.147 0.000 0.874 290 T HN 0.443 nan 8.240 nan 0.000 0.466 291 E N 0.532 120.749 120.200 0.030 0.000 2.072 291 E HA -0.007 4.343 4.350 0.001 0.000 0.190 291 E C 2.550 179.068 176.600 -0.135 0.000 0.982 291 E CA 0.728 57.074 56.400 -0.091 0.000 0.803 291 E CB -0.124 29.574 29.700 -0.003 0.000 0.755 291 E HN 0.446 nan 8.360 nan 0.000 0.453 292 A N 0.838 123.706 122.820 0.079 0.000 1.940 292 A HA -0.211 4.110 4.320 0.001 0.000 0.219 292 A C 1.921 179.635 177.584 0.216 0.000 1.176 292 A CA 1.133 53.282 52.037 0.187 0.000 0.631 292 A CB -0.752 18.344 19.000 0.160 0.000 0.814 292 A HN 0.369 nan 8.150 nan 0.000 0.446 293 F N 0.622 120.584 119.950 0.019 0.000 2.216 293 F HA -0.102 4.426 4.527 0.001 0.000 0.300 293 F C 2.120 177.970 175.800 0.083 0.000 1.085 293 F CA 1.783 59.827 58.000 0.073 0.000 1.326 293 F CB -0.200 38.798 39.000 -0.003 0.000 1.027 293 F HN 0.271 nan 8.300 nan 0.000 0.497 294 K N -0.895 119.442 120.400 -0.104 0.000 2.002 294 K HA -0.225 4.096 4.320 0.001 0.000 0.209 294 K C 2.107 178.605 176.600 -0.170 0.000 1.048 294 K CA 1.923 58.068 56.287 -0.237 0.000 0.930 294 K CB -0.510 31.762 32.500 -0.380 0.000 0.714 294 K HN 0.226 nan 8.250 nan 0.000 0.438 295 Y N -0.243 120.097 120.300 0.067 0.000 2.242 295 Y HA -0.146 4.404 4.550 0.001 0.000 0.291 295 Y C 2.093 178.047 175.900 0.091 0.000 1.137 295 Y CA 0.788 58.930 58.100 0.071 0.000 1.181 295 Y CB -0.791 37.721 38.460 0.086 0.000 0.989 295 Y HN 0.135 nan 8.280 nan 0.000 0.527 296 F N 0.183 120.186 119.950 0.089 0.000 2.161 296 F HA -0.200 4.327 4.527 0.001 0.000 0.300 296 F C 1.834 177.615 175.800 -0.031 0.000 1.089 296 F CA 1.405 59.426 58.000 0.035 0.000 1.282 296 F CB -0.538 38.487 39.000 0.042 0.000 1.010 296 F HN -0.036 nan 8.300 nan 0.000 0.485 297 L N -0.442 120.681 121.223 -0.167 0.000 2.095 297 L HA -0.177 4.164 4.340 0.001 0.000 0.204 297 L C 2.502 179.343 176.870 -0.047 0.000 1.080 297 L CA 1.188 55.912 54.840 -0.193 0.000 0.759 297 L CB -0.805 41.124 42.059 -0.218 0.000 0.914 297 L HN 0.141 nan 8.230 nan 0.000 0.439 298 Q N -0.082 119.717 119.800 -0.001 0.000 2.124 298 Q HA -0.164 4.176 4.340 0.001 0.000 0.202 298 Q C 2.283 178.262 176.000 -0.035 0.000 0.977 298 Q CA 1.370 57.186 55.803 0.021 0.000 0.850 298 Q CB -0.454 28.337 28.738 0.089 0.000 0.901 298 Q HN 0.613 nan 8.270 nan 0.000 0.429 299 G N 1.959 110.733 108.800 -0.044 0.000 2.505 299 G HA2 -0.278 3.682 3.960 0.001 0.000 0.220 299 G HA3 -0.278 3.682 3.960 0.001 0.000 0.220 299 G C 1.364 176.164 174.900 -0.167 0.000 1.145 299 G CA 1.336 46.383 45.100 -0.088 0.000 0.761 299 G HN 0.417 nan 8.290 nan 0.000 0.571 300 M N -0.416 119.033 119.600 -0.252 0.000 2.530 300 M HA 0.458 4.939 4.480 0.001 0.000 0.231 300 M C 1.409 177.490 176.300 -0.366 0.000 1.180 300 M CA 0.631 55.761 55.300 -0.284 0.000 0.985 300 M CB 0.195 32.619 32.600 -0.293 0.000 1.623 300 M HN 0.388 nan 8.290 nan 0.000 0.475 301 G N 0.860 109.496 108.800 -0.273 0.000 2.141 301 G HA2 -0.263 3.697 3.960 0.001 0.000 0.242 301 G HA3 -0.263 3.697 3.960 0.001 0.000 0.242 301 G C -0.665 174.034 174.900 -0.334 0.000 0.982 301 G CA -0.279 44.649 45.100 -0.286 0.000 0.662 301 G HN 0.574 nan 8.290 nan 0.000 0.527 302 Y N 0.624 120.894 120.300 -0.049 0.000 2.425 302 Y HA 0.584 5.134 4.550 0.001 0.000 0.347 302 Y C 1.071 176.962 175.900 -0.016 0.000 0.976 302 Y CA -1.289 56.797 58.100 -0.023 0.000 1.190 302 Y CB 0.847 39.333 38.460 0.043 0.000 1.136 302 Y HN 0.096 nan 8.280 nan 0.000 0.517 303 M N 3.708 123.392 119.600 0.140 0.000 2.611 303 M HA 0.114 4.595 4.480 0.001 0.000 0.361 303 M C 0.311 176.662 176.300 0.085 0.000 1.761 303 M CA 0.298 55.645 55.300 0.079 0.000 1.145 303 M CB -1.203 31.424 32.600 0.045 0.000 2.121 303 M HN 0.762 nan 8.290 nan 0.000 0.465 304 A N 0.000 122.863 122.820 0.072 0.000 2.254 304 A HA 0.000 4.321 4.320 0.001 0.000 0.244 304 A CA 0.000 52.074 52.037 0.062 0.000 0.836 304 A CB 0.000 19.019 19.000 0.032 0.000 0.831 304 A HN 0.000 nan 8.150 nan 0.000 0.486