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 2bmu_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXRIVFDIGG SVLVPENPDI DFIKEIAYQL TKVSEDHEVA VVVGGGKLAR DATA SEQUENCE KYIEVAEKFN SSETFKDFIG IQITRANAXL LIAALREKAY PVVVEDFWEA DATA SEQUENCE WKAVQLKKIP VXGGTHPGHT TDAVAALLAE FLKADLLVVI TNVDGVYTAD DATA SEQUENCE PKKDPTAKKI KKXKPEELLE IVGKGIEKAG SSSVIDPLAA KIIARSGIKT DATA SEQUENCE IVIGKEDAKD LFRVIKGDHN GTTIEP 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.566 177.584 -0.030 0.000 1.274 0 A CA 0.000 51.964 52.037 -0.122 0.000 0.836 0 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 3 I N 4.070 124.612 120.570 -0.048 0.000 2.545 3 I HA 0.457 4.627 4.170 -0.000 0.000 0.292 3 I C -0.526 175.480 176.117 -0.186 0.000 1.040 3 I CA -1.267 59.916 61.300 -0.195 0.000 1.068 3 I CB 2.349 40.149 38.000 -0.334 0.000 1.251 3 I HN 0.199 nan 8.210 nan 0.000 0.424 4 V N 5.914 125.662 119.914 -0.277 0.000 2.417 4 V HA 0.434 4.554 4.120 -0.000 0.000 0.291 4 V C -0.750 175.158 176.094 -0.311 0.000 1.024 4 V CA -0.456 61.753 62.300 -0.152 0.000 0.861 4 V CB 1.623 33.401 31.823 -0.075 0.000 0.985 4 V HN 0.373 nan 8.190 nan 0.000 0.436 5 F N 2.752 122.692 119.950 -0.017 0.000 2.427 5 F HA 0.453 4.980 4.527 -0.000 0.000 0.346 5 F C 0.149 175.951 175.800 0.003 0.000 1.120 5 F CA -0.648 57.342 58.000 -0.016 0.000 1.033 5 F CB 1.586 40.574 39.000 -0.020 0.000 1.126 5 F HN 0.465 nan 8.300 nan 0.000 0.462 6 D N 5.053 125.541 120.400 0.147 0.000 2.472 6 D HA 0.332 4.972 4.640 -0.000 0.000 0.234 6 D C -0.716 175.656 176.300 0.120 0.000 1.088 6 D CA -0.132 53.931 54.000 0.105 0.000 0.882 6 D CB 0.278 41.110 40.800 0.052 0.000 1.037 6 D HN 0.368 nan 8.370 nan 0.000 0.520 7 I N 2.832 123.478 120.570 0.128 0.000 2.304 7 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 7 I C 1.385 177.561 176.117 0.097 0.000 1.018 7 I CA -0.998 60.379 61.300 0.128 0.000 1.260 7 I CB 1.675 39.754 38.000 0.132 0.000 1.390 7 I HN 0.355 nan 8.210 nan 0.000 0.475 8 G N 3.872 112.723 108.800 0.085 0.000 2.380 8 G HA2 0.207 4.167 3.960 -0.000 0.000 0.242 8 G HA3 0.207 4.167 3.960 -0.000 0.000 0.242 8 G C 1.077 176.006 174.900 0.049 0.000 1.298 8 G CA -0.059 45.074 45.100 0.054 0.000 0.878 8 G HN 0.906 nan 8.290 nan 0.000 0.542 9 G N 0.890 109.709 108.800 0.031 0.000 2.432 9 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 9 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 9 G C 2.081 176.988 174.900 0.011 0.000 1.135 9 G CA 1.539 46.652 45.100 0.022 0.000 0.767 9 G HN 0.969 nan 8.290 nan 0.000 0.550 10 S N -0.104 115.595 115.700 -0.002 0.000 2.481 10 S HA 0.033 4.503 4.470 -0.000 0.000 0.231 10 S C 2.081 176.652 174.600 -0.049 0.000 0.996 10 S CA 1.042 59.229 58.200 -0.021 0.000 0.942 10 S CB 0.108 63.293 63.200 -0.024 0.000 0.768 10 S HN 0.108 nan 8.310 nan 0.000 0.520 11 V N 1.207 121.094 119.914 -0.044 0.000 2.500 11 V HA 0.151 4.271 4.120 -0.000 0.000 0.243 11 V C 2.357 178.393 176.094 -0.097 0.000 1.039 11 V CA 1.026 63.246 62.300 -0.133 0.000 1.053 11 V CB -0.526 31.252 31.823 -0.074 0.000 0.695 11 V HN 0.426 nan 8.190 nan 0.000 0.463 12 L N -0.370 120.901 121.223 0.079 0.000 2.179 12 L HA 0.081 4.421 4.340 -0.000 0.000 0.208 12 L C 0.511 177.432 176.870 0.086 0.000 1.096 12 L CA 0.871 55.816 54.840 0.175 0.000 0.779 12 L CB 0.421 42.572 42.059 0.153 0.000 0.922 12 L HN 0.196 nan 8.230 nan 0.000 0.443 13 V N -0.211 119.721 119.914 0.031 0.000 2.467 13 V HA 0.172 4.292 4.120 -0.000 0.000 0.260 13 V C -1.782 174.306 176.094 -0.010 0.000 0.963 13 V CA -0.796 61.511 62.300 0.012 0.000 0.856 13 V CB 1.046 32.874 31.823 0.007 0.000 1.087 13 V HN -0.022 nan 8.190 nan 0.000 0.467 14 P HA -0.173 nan 4.420 nan 0.000 0.214 14 P C 1.178 178.466 177.300 -0.020 0.000 1.163 14 P CA 1.591 64.669 63.100 -0.037 0.000 0.889 14 P CB 0.584 32.253 31.700 -0.051 0.000 0.790 15 E N -3.871 116.322 120.200 -0.011 0.000 2.640 15 E HA 0.122 4.472 4.350 -0.000 0.000 0.197 15 E C 0.061 176.664 176.600 0.004 0.000 0.925 15 E CA 0.071 56.470 56.400 -0.002 0.000 1.604 15 E CB 0.294 29.993 29.700 -0.002 0.000 1.769 15 E HN -0.042 nan 8.360 nan 0.000 0.965 16 N N -0.391 118.311 118.700 0.003 0.000 2.972 16 N HA 0.425 5.165 4.740 -0.000 0.000 0.262 16 N C -2.904 172.612 175.510 0.011 0.000 1.478 16 N CA -1.658 51.397 53.050 0.008 0.000 0.841 16 N CB 1.564 40.057 38.487 0.010 0.000 1.512 16 N HN -0.212 nan 8.380 nan 0.000 0.548 17 P HA 0.114 nan 4.420 nan 0.000 0.276 17 P C -0.693 176.632 177.300 0.042 0.000 1.230 17 P CA 0.119 63.238 63.100 0.032 0.000 0.776 17 P CB 0.504 32.221 31.700 0.028 0.000 0.888 18 D N 4.575 125.016 120.400 0.069 0.000 2.563 18 D HA 0.053 4.693 4.640 -0.000 0.000 0.222 18 D C 1.393 177.764 176.300 0.117 0.000 1.145 18 D CA -0.226 53.826 54.000 0.087 0.000 1.001 18 D CB -0.112 40.747 40.800 0.098 0.000 1.049 18 D HN 0.034 nan 8.370 nan 0.000 0.515 19 I N 1.860 122.472 120.570 0.071 0.000 2.130 19 I HA -0.380 3.790 4.170 -0.000 0.000 0.241 19 I C 1.434 177.587 176.117 0.060 0.000 1.023 19 I CA 1.668 63.000 61.300 0.053 0.000 1.293 19 I CB -1.104 36.915 38.000 0.031 0.000 1.001 19 I HN 0.323 nan 8.210 nan 0.000 0.407 20 D N -0.003 120.439 120.400 0.069 0.000 2.144 20 D HA -0.215 4.425 4.640 -0.000 0.000 0.199 20 D C 2.100 178.459 176.300 0.098 0.000 0.984 20 D CA 0.952 54.990 54.000 0.064 0.000 0.834 20 D CB -0.320 40.517 40.800 0.062 0.000 0.955 20 D HN 0.330 nan 8.370 nan 0.000 0.465 21 F N 1.015 120.967 119.950 0.003 0.000 2.146 21 F HA -0.024 4.503 4.527 -0.000 0.000 0.298 21 F C 1.783 177.588 175.800 0.008 0.000 1.096 21 F CA 1.000 59.005 58.000 0.008 0.000 1.275 21 F CB -0.097 38.907 39.000 0.007 0.000 1.008 21 F HN -0.086 nan 8.300 nan 0.000 0.480 22 I N 0.134 120.717 120.570 0.021 0.000 2.202 22 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 22 I C 2.476 178.533 176.117 -0.100 0.000 1.091 22 I CA 1.590 62.853 61.300 -0.062 0.000 1.368 22 I CB -0.627 37.391 38.000 0.030 0.000 1.058 22 I HN 0.074 nan 8.210 nan 0.000 0.410 23 K N 1.009 121.378 120.400 -0.051 0.000 2.057 23 K HA -0.256 4.064 4.320 -0.000 0.000 0.207 23 K C 2.078 178.648 176.600 -0.051 0.000 1.049 23 K CA 1.686 57.948 56.287 -0.041 0.000 0.931 23 K CB 0.049 32.530 32.500 -0.031 0.000 0.714 23 K HN 0.108 nan 8.250 nan 0.000 0.440 24 E N 0.793 120.938 120.200 -0.093 0.000 2.028 24 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 24 E C 1.799 178.313 176.600 -0.144 0.000 0.988 24 E CA 1.239 57.587 56.400 -0.088 0.000 0.799 24 E CB -0.248 29.389 29.700 -0.104 0.000 0.755 24 E HN 0.307 nan 8.360 nan 0.000 0.447 25 I N 0.407 120.747 120.570 -0.383 0.000 2.286 25 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 25 I C 2.002 177.971 176.117 -0.247 0.000 1.115 25 I CA 1.563 62.605 61.300 -0.430 0.000 1.392 25 I CB -0.477 37.087 38.000 -0.727 0.000 1.065 25 I HN 0.235 nan 8.210 nan 0.000 0.418 26 A N -0.694 122.029 122.820 -0.161 0.000 1.930 26 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 26 A C 2.335 179.898 177.584 -0.034 0.000 1.175 26 A CA 1.693 53.675 52.037 -0.091 0.000 0.627 26 A CB -1.192 17.781 19.000 -0.045 0.000 0.815 26 A HN 0.581 nan 8.150 nan 0.000 0.443 27 Y N 0.706 120.936 120.300 -0.116 0.000 2.145 27 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 27 Y C 2.481 178.340 175.900 -0.070 0.000 1.145 27 Y CA 2.227 60.278 58.100 -0.081 0.000 1.148 27 Y CB -0.479 37.936 38.460 -0.076 0.000 0.981 27 Y HN 0.443 nan 8.280 nan 0.000 0.507 28 Q N -0.221 119.491 119.800 -0.147 0.000 2.079 28 Q HA -0.167 4.173 4.340 -0.000 0.000 0.200 28 Q C 2.349 178.243 176.000 -0.177 0.000 0.974 28 Q CA 1.800 57.497 55.803 -0.177 0.000 0.840 28 Q CB -0.255 28.438 28.738 -0.075 0.000 0.898 28 Q HN 0.500 nan 8.270 nan 0.000 0.430 29 L N 0.039 121.115 121.223 -0.245 0.000 2.083 29 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 29 L C 2.417 179.194 176.870 -0.155 0.000 1.083 29 L CA 1.178 55.841 54.840 -0.295 0.000 0.752 29 L CB -0.578 41.277 42.059 -0.340 0.000 0.899 29 L HN 0.248 nan 8.230 nan 0.000 0.433 30 T N -0.696 113.770 114.554 -0.146 0.000 2.746 30 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 30 T C 1.957 176.602 174.700 -0.091 0.000 1.039 30 T CA 1.023 63.060 62.100 -0.105 0.000 1.142 30 T CB -0.017 68.787 68.868 -0.108 0.000 0.866 30 T HN 0.156 nan 8.240 nan 0.000 0.444 31 K N 0.945 121.246 120.400 -0.166 0.000 2.057 31 K HA 0.060 4.380 4.320 -0.000 0.000 0.206 31 K C 2.355 179.143 176.600 0.312 0.000 1.050 31 K CA 0.674 56.929 56.287 -0.054 0.000 0.935 31 K CB -1.021 31.318 32.500 -0.268 0.000 0.715 31 K HN 0.247 nan 8.250 nan 0.000 0.439 32 V N 2.255 122.344 119.914 0.292 0.000 2.490 32 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 32 V C 2.367 178.574 176.094 0.189 0.000 1.061 32 V CA 2.100 64.488 62.300 0.147 0.000 1.064 32 V CB -0.725 31.034 31.823 -0.106 0.000 0.670 32 V HN 0.416 nan 8.190 nan 0.000 0.461 33 S N -1.004 114.765 115.700 0.115 0.000 2.561 33 S HA -0.087 4.383 4.470 -0.000 0.000 0.225 33 S C 1.642 176.302 174.600 0.101 0.000 0.977 33 S CA 0.929 59.193 58.200 0.107 0.000 0.926 33 S CB -0.303 62.927 63.200 0.050 0.000 0.769 33 S HN 0.688 nan 8.310 nan 0.000 0.533 34 E N 1.015 121.288 120.200 0.122 0.000 2.150 34 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 34 E C 0.652 177.290 176.600 0.063 0.000 0.985 34 E CA 1.234 57.684 56.400 0.085 0.000 0.814 34 E CB 0.058 29.814 29.700 0.093 0.000 0.752 34 E HN 0.626 nan 8.360 nan 0.000 0.466 35 D N -1.513 118.937 120.400 0.083 0.000 2.500 35 D HA 0.120 4.760 4.640 -0.000 0.000 0.217 35 D C -0.447 175.618 176.300 -0.393 0.000 1.159 35 D CA 0.159 54.079 54.000 -0.134 0.000 0.828 35 D CB 0.569 41.259 40.800 -0.183 0.000 1.039 35 D HN 0.142 nan 8.370 nan 0.000 0.512 36 H N -0.043 119.024 119.070 -0.004 0.000 2.946 36 H HA 0.367 4.923 4.556 -0.000 0.000 0.365 36 H C -0.537 174.793 175.328 0.003 0.000 1.197 36 H CA -0.675 55.365 56.048 -0.014 0.000 1.131 36 H CB 1.230 30.972 29.762 -0.032 0.000 1.849 36 H HN -0.263 nan 8.280 nan 0.000 0.555 37 E N 1.062 121.341 120.200 0.131 0.000 2.194 37 E HA 0.426 4.776 4.350 -0.000 0.000 0.284 37 E C -0.849 175.812 176.600 0.101 0.000 1.035 37 E CA -0.526 55.919 56.400 0.075 0.000 0.836 37 E CB 1.343 31.062 29.700 0.033 0.000 1.070 37 E HN 0.139 nan 8.360 nan 0.000 0.401 38 V N 2.190 122.166 119.914 0.104 0.000 2.555 38 V HA 0.730 4.850 4.120 -0.000 0.000 0.302 38 V C -0.303 175.865 176.094 0.123 0.000 1.038 38 V CA -0.730 61.663 62.300 0.155 0.000 0.887 38 V CB 1.629 33.550 31.823 0.163 0.000 0.991 38 V HN 0.757 nan 8.190 nan 0.000 0.434 39 A N 4.097 127.012 122.820 0.158 0.000 2.414 39 A HA 0.958 5.278 4.320 -0.000 0.000 0.306 39 A C -1.199 176.487 177.584 0.171 0.000 1.054 39 A CA -0.565 51.543 52.037 0.118 0.000 0.724 39 A CB 2.049 21.102 19.000 0.090 0.000 1.267 39 A HN 0.693 nan 8.150 nan 0.000 0.418 40 V N 1.031 121.021 119.914 0.126 0.000 2.962 40 V HA 0.720 4.840 4.120 -0.000 0.000 0.313 40 V C -0.706 175.447 176.094 0.097 0.000 1.099 40 V CA -0.622 61.760 62.300 0.138 0.000 0.971 40 V CB 2.018 33.898 31.823 0.094 0.000 1.028 40 V HN 0.770 nan 8.190 nan 0.000 0.430 41 V N 3.035 123.011 119.914 0.103 0.000 2.638 41 V HA 0.600 4.720 4.120 -0.000 0.000 0.306 41 V C -0.549 175.589 176.094 0.074 0.000 1.052 41 V CA -0.566 61.782 62.300 0.079 0.000 0.885 41 V CB 2.008 33.883 31.823 0.085 0.000 0.999 41 V HN 0.617 nan 8.190 nan 0.000 0.424 42 V N 2.834 122.781 119.914 0.055 0.000 2.667 42 V HA 0.849 4.969 4.120 -0.000 0.000 0.308 42 V C 0.804 176.921 176.094 0.038 0.000 1.048 42 V CA -0.122 62.208 62.300 0.050 0.000 0.928 42 V CB 1.963 33.809 31.823 0.039 0.000 1.004 42 V HN 0.971 nan 8.190 nan 0.000 0.444 43 G N 1.303 110.126 108.800 0.037 0.000 2.537 43 G HA2 0.521 4.481 3.960 -0.000 0.000 0.297 43 G HA3 0.521 4.481 3.960 -0.000 0.000 0.297 43 G C 0.858 175.761 174.900 0.006 0.000 1.310 43 G CA 0.112 45.226 45.100 0.023 0.000 1.027 43 G HN 0.976 nan 8.290 nan 0.000 0.505 44 G N -1.617 107.180 108.800 -0.005 0.000 2.576 44 G HA2 0.451 4.411 3.960 -0.000 0.000 0.210 44 G HA3 0.451 4.411 3.960 -0.000 0.000 0.210 44 G C 1.148 176.036 174.900 -0.020 0.000 1.143 44 G CA 1.002 46.088 45.100 -0.023 0.000 0.819 44 G HN 1.943 nan 8.290 nan 0.000 0.534 45 G N 0.460 109.255 108.800 -0.009 0.000 2.601 45 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.261 45 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.261 45 G C 0.862 175.759 174.900 -0.006 0.000 1.289 45 G CA 0.739 45.835 45.100 -0.008 0.000 0.920 45 G HN 0.499 nan 8.290 nan 0.000 0.571 46 K N -0.732 119.666 120.400 -0.004 0.000 2.034 46 K HA -0.091 4.229 4.320 -0.000 0.000 0.214 46 K C 2.648 179.260 176.600 0.018 0.000 1.051 46 K CA 2.623 58.914 56.287 0.006 0.000 0.931 46 K CB -0.645 31.858 32.500 0.004 0.000 0.715 46 K HN 0.710 nan 8.250 nan 0.000 0.446 47 L N 0.207 121.432 121.223 0.003 0.000 2.042 47 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 47 L C 2.051 178.916 176.870 -0.008 0.000 1.076 47 L CA 2.323 57.160 54.840 -0.005 0.000 0.749 47 L CB -1.028 40.988 42.059 -0.072 0.000 0.893 47 L HN 0.259 nan 8.230 nan 0.000 0.432 48 A N -0.664 122.138 122.820 -0.031 0.000 1.902 48 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 48 A C 2.438 180.053 177.584 0.052 0.000 1.181 48 A CA 1.689 53.715 52.037 -0.018 0.000 0.623 48 A CB -0.530 18.452 19.000 -0.030 0.000 0.818 48 A HN 0.498 nan 8.150 nan 0.000 0.443 49 R N -0.384 120.142 120.500 0.044 0.000 2.115 49 R HA -0.066 4.274 4.340 -0.000 0.000 0.230 49 R C 2.125 178.476 176.300 0.085 0.000 1.111 49 R CA 1.378 57.508 56.100 0.051 0.000 0.976 49 R CB -0.205 30.112 30.300 0.028 0.000 0.870 49 R HN 0.495 nan 8.270 nan 0.000 0.445 50 K N -0.447 120.026 120.400 0.122 0.000 2.057 50 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 50 K C 1.827 178.548 176.600 0.200 0.000 1.049 50 K CA 1.359 57.736 56.287 0.151 0.000 0.931 50 K CB -0.101 32.511 32.500 0.187 0.000 0.714 50 K HN 0.156 nan 8.250 nan 0.000 0.440 51 Y N 0.980 121.291 120.300 0.019 0.000 2.314 51 Y HA -0.056 4.494 4.550 -0.000 0.000 0.293 51 Y C 1.986 177.911 175.900 0.041 0.000 1.129 51 Y CA 0.574 58.693 58.100 0.032 0.000 1.201 51 Y CB -0.195 38.275 38.460 0.016 0.000 0.999 51 Y HN -0.005 nan 8.280 nan 0.000 0.541 52 I N -0.469 120.203 120.570 0.171 0.000 2.394 52 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 52 I C 2.324 178.487 176.117 0.076 0.000 1.136 52 I CA 1.433 62.794 61.300 0.101 0.000 1.425 52 I CB -0.171 37.865 38.000 0.061 0.000 1.079 52 I HN 0.099 nan 8.210 nan 0.000 0.425 53 E N 1.257 121.492 120.200 0.058 0.000 2.106 53 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 53 E C 2.098 178.696 176.600 -0.004 0.000 0.984 53 E CA 1.323 57.735 56.400 0.020 0.000 0.806 53 E CB -0.220 29.486 29.700 0.010 0.000 0.750 53 E HN 0.231 nan 8.360 nan 0.000 0.458 54 V N 0.994 120.913 119.914 0.008 0.000 2.261 54 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 54 V C 2.442 178.597 176.094 0.103 0.000 1.047 54 V CA 1.938 64.238 62.300 -0.001 0.000 1.015 54 V CB -1.105 30.715 31.823 -0.005 0.000 0.642 54 V HN 0.464 nan 8.190 nan 0.000 0.446 55 A N -0.067 122.873 122.820 0.199 0.000 1.940 55 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 55 A C 2.176 179.891 177.584 0.217 0.000 1.176 55 A CA 2.171 54.402 52.037 0.323 0.000 0.631 55 A CB -0.545 18.629 19.000 0.290 0.000 0.814 55 A HN 0.589 nan 8.150 nan 0.000 0.446 56 E N 0.449 120.705 120.200 0.094 0.000 2.110 56 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 56 E C 1.827 178.402 176.600 -0.042 0.000 0.988 56 E CA 1.783 58.205 56.400 0.038 0.000 0.804 56 E CB -0.301 29.406 29.700 0.011 0.000 0.745 56 E HN 0.614 nan 8.360 nan 0.000 0.458 57 K N -0.954 119.342 120.400 -0.173 0.000 2.281 57 K HA -0.120 4.200 4.320 -0.000 0.000 0.203 57 K C 1.012 177.340 176.600 -0.454 0.000 1.046 57 K CA 1.100 57.167 56.287 -0.366 0.000 0.938 57 K CB -0.165 31.999 32.500 -0.560 0.000 0.737 57 K HN 0.244 nan 8.250 nan 0.000 0.458 58 F N 0.740 120.697 119.950 0.012 0.000 2.664 58 F HA 0.167 4.694 4.527 -0.000 0.000 0.303 58 F C 0.082 175.885 175.800 0.006 0.000 1.092 58 F CA -0.488 57.516 58.000 0.006 0.000 1.305 58 F CB 0.131 39.136 39.000 0.008 0.000 1.054 58 F HN -0.016 nan 8.300 nan 0.000 0.565 59 N N 0.535 119.303 118.700 0.114 0.000 2.758 59 N HA -0.185 4.555 4.740 -0.000 0.000 0.248 59 N C -0.143 175.425 175.510 0.097 0.000 1.076 59 N CA 0.619 53.717 53.050 0.081 0.000 0.696 59 N CB -1.522 36.997 38.487 0.053 0.000 0.979 59 N HN 0.136 nan 8.380 nan 0.000 0.550 60 S N 0.225 116.013 115.700 0.147 0.000 2.584 60 S HA 0.267 4.737 4.470 -0.000 0.000 0.270 60 S C 1.058 175.742 174.600 0.139 0.000 1.346 60 S CA -0.329 57.963 58.200 0.153 0.000 1.018 60 S CB 0.999 64.398 63.200 0.332 0.000 0.899 60 S HN 0.482 nan 8.310 nan 0.000 0.542 61 S N 1.033 116.815 115.700 0.137 0.000 2.600 61 S HA 0.201 4.671 4.470 -0.000 0.000 0.265 61 S C 0.837 175.519 174.600 0.137 0.000 1.325 61 S CA -0.445 57.824 58.200 0.115 0.000 1.002 61 S CB 0.427 63.691 63.200 0.107 0.000 0.921 61 S HN 0.672 nan 8.310 nan 0.000 0.554 62 E N 1.035 121.282 120.200 0.077 0.000 2.204 62 E HA -0.037 4.313 4.350 -0.000 0.000 0.195 62 E C 1.833 178.441 176.600 0.013 0.000 0.990 62 E CA 1.623 58.047 56.400 0.041 0.000 0.821 62 E CB -0.710 28.997 29.700 0.012 0.000 0.750 62 E HN 0.830 nan 8.360 nan 0.000 0.477 63 T N -0.226 114.351 114.554 0.038 0.000 2.770 63 T HA -0.101 4.249 4.350 -0.000 0.000 0.263 63 T C 1.501 176.241 174.700 0.066 0.000 1.039 63 T CA 1.003 63.084 62.100 -0.031 0.000 1.142 63 T CB -0.457 68.440 68.868 0.049 0.000 0.868 63 T HN 0.194 nan 8.240 nan 0.000 0.435 64 F N 2.332 122.362 119.950 0.133 0.000 2.186 64 F HA 0.006 4.533 4.527 -0.000 0.000 0.299 64 F C 2.083 177.986 175.800 0.173 0.000 1.090 64 F CA 1.035 59.193 58.000 0.263 0.000 1.307 64 F CB -0.201 38.894 39.000 0.159 0.000 1.019 64 F HN 0.005 nan 8.300 nan 0.000 0.489 65 K N -0.212 120.250 120.400 0.103 0.000 2.097 65 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 65 K C 1.699 178.243 176.600 -0.093 0.000 1.049 65 K CA 1.496 57.784 56.287 0.002 0.000 0.933 65 K CB -0.376 32.155 32.500 0.053 0.000 0.717 65 K HN 0.189 nan 8.250 nan 0.000 0.442 66 D N 0.612 120.920 120.400 -0.153 0.000 2.123 66 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 66 D C 1.710 177.835 176.300 -0.291 0.000 0.992 66 D CA 1.167 55.005 54.000 -0.270 0.000 0.833 66 D CB -0.230 40.311 40.800 -0.431 0.000 0.954 66 D HN 0.062 nan 8.370 nan 0.000 0.455 67 F N 0.626 120.433 119.950 -0.239 0.000 2.134 67 F HA -0.039 4.488 4.527 -0.000 0.000 0.299 67 F C 2.405 178.039 175.800 -0.276 0.000 1.097 67 F CA 0.483 58.321 58.000 -0.271 0.000 1.264 67 F CB -0.519 38.280 39.000 -0.336 0.000 1.001 67 F HN -0.028 nan 8.300 nan 0.000 0.479 68 I N -0.578 119.903 120.570 -0.148 0.000 2.252 68 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 68 I C 2.744 178.826 176.117 -0.058 0.000 1.102 68 I CA 1.376 62.607 61.300 -0.114 0.000 1.385 68 I CB -1.152 36.801 38.000 -0.078 0.000 1.064 68 I HN 0.181 nan 8.210 nan 0.000 0.414 69 G N 1.259 110.019 108.800 -0.067 0.000 2.440 69 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 69 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 69 G C 1.706 176.565 174.900 -0.068 0.000 1.154 69 G CA 0.664 45.726 45.100 -0.062 0.000 0.767 69 G HN 0.311 nan 8.290 nan 0.000 0.552 70 I N 0.142 120.668 120.570 -0.073 0.000 2.226 70 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 70 I C 2.849 178.944 176.117 -0.036 0.000 1.100 70 I CA 1.395 62.665 61.300 -0.051 0.000 1.374 70 I CB -0.146 37.833 38.000 -0.034 0.000 1.057 70 I HN 0.183 nan 8.210 nan 0.000 0.413 71 Q N 1.035 120.813 119.800 -0.036 0.000 2.096 71 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 71 Q C 2.032 177.987 176.000 -0.076 0.000 0.982 71 Q CA 1.835 57.611 55.803 -0.046 0.000 0.850 71 Q CB -0.107 28.604 28.738 -0.046 0.000 0.901 71 Q HN 0.389 nan 8.270 nan 0.000 0.422 72 I N 0.393 120.899 120.570 -0.106 0.000 2.252 72 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 72 I C 2.244 178.308 176.117 -0.087 0.000 1.102 72 I CA 1.827 63.041 61.300 -0.142 0.000 1.385 72 I CB -1.937 35.953 38.000 -0.184 0.000 1.064 72 I HN 0.427 nan 8.210 nan 0.000 0.414 73 T N -0.634 113.884 114.554 -0.060 0.000 2.759 73 T HA -0.206 4.144 4.350 -0.000 0.000 0.269 73 T C 2.050 176.734 174.700 -0.026 0.000 1.042 73 T CA 1.134 63.214 62.100 -0.034 0.000 1.140 73 T CB -0.430 68.426 68.868 -0.021 0.000 0.864 73 T HN 0.295 nan 8.240 nan 0.000 0.455 74 R N 1.028 121.510 120.500 -0.031 0.000 2.115 74 R HA 0.251 4.591 4.340 -0.000 0.000 0.230 74 R C 2.997 179.282 176.300 -0.024 0.000 1.111 74 R CA 1.030 57.116 56.100 -0.022 0.000 0.976 74 R CB -0.574 29.713 30.300 -0.022 0.000 0.870 74 R HN 0.553 nan 8.270 nan 0.000 0.445 75 A N 1.714 124.509 122.820 -0.041 0.000 1.873 75 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 75 A C 1.707 179.273 177.584 -0.030 0.000 1.186 75 A CA 1.441 53.453 52.037 -0.043 0.000 0.616 75 A CB -0.419 18.537 19.000 -0.075 0.000 0.823 75 A HN 0.227 nan 8.150 nan 0.000 0.442 76 N N 0.771 119.453 118.700 -0.031 0.000 2.120 76 N HA -0.033 4.707 4.740 -0.000 0.000 0.188 76 N C 1.210 176.721 175.510 0.001 0.000 1.024 76 N CA 1.054 54.096 53.050 -0.013 0.000 0.852 76 N CB -0.900 37.582 38.487 -0.009 0.000 1.003 76 N HN 0.532 nan 8.380 nan 0.000 0.424 80 L N 0.895 122.122 121.223 0.007 0.000 2.044 80 L HA -0.092 4.248 4.340 -0.000 0.000 0.205 80 L C 2.395 179.265 176.870 0.001 0.000 1.075 80 L CA 1.757 56.597 54.840 -0.000 0.000 0.747 80 L CB -0.035 42.024 42.059 0.001 0.000 0.903 80 L HN 0.255 nan 8.230 nan 0.000 0.435 81 I N -0.075 120.502 120.570 0.011 0.000 2.248 81 I HA -0.333 3.837 4.170 -0.000 0.000 0.248 81 I C 2.749 178.871 176.117 0.009 0.000 1.107 81 I CA 1.221 62.532 61.300 0.017 0.000 1.373 81 I CB -0.525 37.491 38.000 0.026 0.000 1.055 81 I HN 0.292 nan 8.210 nan 0.000 0.418 82 A N 0.834 123.657 122.820 0.005 0.000 1.858 82 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 82 A C 2.538 180.123 177.584 0.002 0.000 1.190 82 A CA 1.881 53.919 52.037 0.002 0.000 0.617 82 A CB -0.871 18.130 19.000 0.001 0.000 0.827 82 A HN 0.430 nan 8.150 nan 0.000 0.443 83 A N -0.770 122.050 122.820 -0.000 0.000 2.067 83 A HA 0.093 4.413 4.320 -0.000 0.000 0.219 83 A C 1.982 179.567 177.584 0.002 0.000 1.158 83 A CA 1.190 53.226 52.037 -0.002 0.000 0.661 83 A CB -0.488 18.506 19.000 -0.011 0.000 0.801 83 A HN 0.465 nan 8.150 nan 0.000 0.452 84 L N -1.747 119.477 121.223 0.000 0.000 2.552 84 L HA -0.001 4.339 4.340 -0.000 0.000 0.227 84 L C 1.259 178.136 176.870 0.012 0.000 1.146 84 L CA 0.117 54.959 54.840 0.003 0.000 0.858 84 L CB -0.292 41.767 42.059 0.001 0.000 0.969 84 L HN 0.438 nan 8.230 nan 0.000 0.451 85 R N 0.055 120.561 120.500 0.010 0.000 3.794 85 R HA -0.295 4.045 4.340 -0.000 0.000 0.485 85 R C 1.154 177.460 176.300 0.009 0.000 0.241 85 R CA 1.678 57.784 56.100 0.009 0.000 1.522 85 R CB -0.931 29.377 30.300 0.013 0.000 0.988 85 R HN 0.215 nan 8.270 nan 0.000 0.570 86 E N 0.932 121.137 120.200 0.009 0.000 2.515 86 E HA -0.085 4.265 4.350 -0.000 0.000 0.201 86 E C 1.127 177.736 176.600 0.015 0.000 1.071 86 E CA 1.256 57.661 56.400 0.008 0.000 0.880 86 E CB -0.010 29.693 29.700 0.006 0.000 0.828 86 E HN 0.270 nan 8.360 nan 0.000 0.540 87 K N 0.788 121.199 120.400 0.019 0.000 2.426 87 K HA 0.288 4.608 4.320 -0.000 0.000 0.193 87 K C 0.023 176.646 176.600 0.038 0.000 1.028 87 K CA 0.202 56.504 56.287 0.024 0.000 1.047 87 K CB 0.096 32.605 32.500 0.014 0.000 0.821 87 K HN 0.172 nan 8.250 nan 0.000 0.513 88 A N -0.217 122.628 122.820 0.042 0.000 2.281 88 A HA 0.388 4.708 4.320 -0.000 0.000 0.329 88 A C -1.226 176.425 177.584 0.111 0.000 1.122 88 A CA -0.609 51.471 52.037 0.072 0.000 0.850 88 A CB 0.104 19.136 19.000 0.053 0.000 1.207 88 A HN 0.278 nan 8.150 nan 0.000 0.495 89 Y N 2.073 122.376 120.300 0.004 0.000 2.402 89 Y HA 0.333 4.883 4.550 -0.000 0.000 0.333 89 Y C -1.647 174.256 175.900 0.005 0.000 1.076 89 Y CA -1.377 56.728 58.100 0.008 0.000 1.299 89 Y CB 0.871 39.338 38.460 0.011 0.000 1.197 89 Y HN 0.556 nan 8.280 nan 0.000 0.517 90 P HA -0.232 nan 4.420 nan 0.000 0.216 90 P C -0.179 177.075 177.300 -0.077 0.000 1.157 90 P CA 1.355 64.368 63.100 -0.144 0.000 0.880 90 P CB 0.129 31.701 31.700 -0.215 0.000 0.791 91 V N -0.745 119.113 119.914 -0.093 0.000 2.834 91 V HA 0.214 4.334 4.120 -0.000 0.000 0.313 91 V C -0.167 176.008 176.094 0.134 0.000 1.060 91 V CA -1.190 61.122 62.300 0.019 0.000 0.989 91 V CB 1.973 33.800 31.823 0.006 0.000 1.041 91 V HN -0.327 nan 8.190 nan 0.000 0.459 92 V N 5.931 125.891 119.914 0.077 0.000 2.521 92 V HA 0.127 4.247 4.120 -0.000 0.000 0.286 92 V C 0.276 176.401 176.094 0.051 0.000 1.034 92 V CA -0.019 62.318 62.300 0.061 0.000 1.045 92 V CB 1.110 32.945 31.823 0.019 0.000 0.974 92 V HN 0.623 nan 8.190 nan 0.000 0.480 93 V N 5.473 125.401 119.914 0.023 0.000 2.614 93 V HA 0.137 4.257 4.120 -0.000 0.000 0.291 93 V C 0.982 176.987 176.094 -0.147 0.000 1.049 93 V CA 0.124 62.376 62.300 -0.080 0.000 1.038 93 V CB 1.094 32.824 31.823 -0.155 0.000 0.980 93 V HN 1.006 nan 8.190 nan 0.000 0.481 94 E N 1.586 121.647 120.200 -0.231 0.000 2.490 94 E HA 0.141 4.491 4.350 -0.000 0.000 0.209 94 E C -0.508 175.833 176.600 -0.432 0.000 0.971 94 E CA 0.084 56.331 56.400 -0.256 0.000 0.988 94 E CB 0.682 30.280 29.700 -0.170 0.000 1.029 94 E HN 1.015 nan 8.360 nan 0.000 0.496 95 D N -2.449 117.574 120.400 -0.629 0.000 2.602 95 D HA 0.133 4.773 4.640 -0.000 0.000 0.236 95 D C 0.051 175.819 176.300 -0.887 0.000 1.209 95 D CA -0.761 52.702 54.000 -0.894 0.000 0.831 95 D CB 0.242 40.476 40.800 -0.944 0.000 1.478 95 D HN -0.296 nan 8.370 nan 0.000 0.438 96 F N 0.345 119.920 119.950 -0.625 0.000 2.161 96 F HA -0.039 4.488 4.527 -0.000 0.000 0.300 96 F C 2.166 177.642 175.800 -0.540 0.000 1.089 96 F CA 0.761 58.349 58.000 -0.687 0.000 1.282 96 F CB -0.830 37.477 39.000 -1.156 0.000 1.010 96 F HN 0.620 nan 8.300 nan 0.000 0.485 97 W N 0.987 122.170 121.300 -0.195 0.000 2.374 97 W HA -0.148 4.512 4.660 -0.000 0.000 0.288 97 W C 1.780 178.429 176.519 0.216 0.000 1.218 97 W CA 1.228 58.615 57.345 0.070 0.000 1.245 97 W CB -1.240 28.230 29.460 0.016 0.000 1.126 97 W HN 0.186 nan 8.180 nan 0.000 0.545 98 E N 1.771 121.862 120.200 -0.181 0.000 2.106 98 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 98 E C 2.492 179.027 176.600 -0.109 0.000 0.984 98 E CA 2.052 58.385 56.400 -0.112 0.000 0.806 98 E CB -0.464 28.899 29.700 -0.562 0.000 0.750 98 E HN 0.131 nan 8.360 nan 0.000 0.458 99 A N 0.213 122.969 122.820 -0.106 0.000 1.933 99 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 99 A C 2.035 179.672 177.584 0.089 0.000 1.175 99 A CA 1.471 53.475 52.037 -0.054 0.000 0.628 99 A CB -1.266 17.766 19.000 0.053 0.000 0.814 99 A HN 0.684 nan 8.150 nan 0.000 0.444 100 W N 1.038 122.397 121.300 0.098 0.000 2.355 100 W HA -0.201 4.459 4.660 -0.000 0.000 0.309 100 W C 2.033 178.616 176.519 0.107 0.000 1.206 100 W CA 2.245 59.700 57.345 0.183 0.000 1.284 100 W CB -0.051 29.631 29.460 0.369 0.000 1.145 100 W HN 0.263 nan 8.180 nan 0.000 0.502 101 K N 0.053 120.617 120.400 0.273 0.000 2.026 101 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 101 K C 2.332 178.849 176.600 -0.139 0.000 1.048 101 K CA 1.609 57.909 56.287 0.021 0.000 0.929 101 K CB -0.833 31.846 32.500 0.300 0.000 0.713 101 K HN 0.203 nan 8.250 nan 0.000 0.439 102 A N 1.295 123.987 122.820 -0.214 0.000 1.892 102 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 102 A C 2.443 179.955 177.584 -0.121 0.000 1.188 102 A CA 1.747 53.645 52.037 -0.232 0.000 0.631 102 A CB -0.903 17.769 19.000 -0.546 0.000 0.822 102 A HN 0.092 nan 8.150 nan 0.000 0.447 103 V N 0.139 119.955 119.914 -0.164 0.000 2.392 103 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 103 V C 2.724 178.690 176.094 -0.214 0.000 1.059 103 V CA 2.089 64.299 62.300 -0.151 0.000 1.051 103 V CB -0.720 31.019 31.823 -0.140 0.000 0.658 103 V HN 0.567 nan 8.190 nan 0.000 0.455 104 Q N -0.415 119.162 119.800 -0.371 0.000 2.167 104 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 104 Q C 2.066 177.960 176.000 -0.176 0.000 0.970 104 Q CA 1.281 56.861 55.803 -0.371 0.000 0.855 104 Q CB -0.349 28.017 28.738 -0.620 0.000 0.911 104 Q HN 0.538 nan 8.270 nan 0.000 0.438 105 L N 0.674 121.834 121.223 -0.105 0.000 2.610 105 L HA 0.028 4.368 4.340 -0.000 0.000 0.232 105 L C 0.150 177.016 176.870 -0.007 0.000 1.149 105 L CA 0.109 54.938 54.840 -0.018 0.000 0.872 105 L CB -0.123 41.974 42.059 0.062 0.000 0.992 105 L HN 0.154 nan 8.230 nan 0.000 0.447 106 K N 0.460 120.839 120.400 -0.034 0.000 3.150 106 K HA -0.147 4.173 4.320 -0.000 0.000 0.267 106 K C -0.585 176.025 176.600 0.016 0.000 1.028 106 K CA 0.589 56.867 56.287 -0.015 0.000 0.753 106 K CB -1.155 31.337 32.500 -0.014 0.000 1.288 106 K HN 0.151 nan 8.250 nan 0.000 0.473 107 K N 0.473 120.894 120.400 0.035 0.000 2.375 107 K HA 0.459 4.779 4.320 -0.000 0.000 0.249 107 K C 0.266 176.904 176.600 0.063 0.000 0.942 107 K CA -0.829 55.503 56.287 0.075 0.000 0.806 107 K CB 1.483 34.078 32.500 0.158 0.000 1.227 107 K HN 0.103 nan 8.250 nan 0.000 0.430 108 I N 5.016 125.625 120.570 0.067 0.000 2.421 108 I HA 0.080 4.250 4.170 -0.000 0.000 0.291 108 I C -1.848 174.308 176.117 0.066 0.000 1.089 108 I CA -1.560 59.772 61.300 0.053 0.000 1.354 108 I CB 0.714 38.736 38.000 0.036 0.000 1.413 108 I HN 0.091 nan 8.210 nan 0.000 0.513 109 P HA 0.255 nan 4.420 nan 0.000 0.287 109 P C -0.545 176.770 177.300 0.025 0.000 1.281 109 P CA -0.100 62.987 63.100 -0.022 0.000 0.781 109 P CB 1.924 33.544 31.700 -0.133 0.000 0.903 113 G N -1.077 107.720 108.800 -0.006 0.000 2.616 113 G HA2 0.518 4.478 3.960 -0.000 0.000 0.268 113 G HA3 0.518 4.478 3.960 -0.000 0.000 0.268 113 G C 0.885 175.776 174.900 -0.015 0.000 1.213 113 G CA 1.361 46.461 45.100 0.001 0.000 0.926 113 G HN 1.412 nan 8.290 nan 0.000 0.523 114 T N -3.007 111.555 114.554 0.013 0.000 3.393 114 T HA 0.257 4.607 4.350 -0.000 0.000 0.231 114 T C 0.239 174.983 174.700 0.073 0.000 0.983 114 T CA 0.188 62.291 62.100 0.006 0.000 1.272 114 T CB 0.215 69.064 68.868 -0.031 0.000 1.214 114 T HN 0.513 nan 8.240 nan 0.000 0.368 115 H N 1.689 120.701 119.070 -0.096 0.000 2.747 115 H HA 0.665 5.221 4.556 -0.000 0.000 0.371 115 H C -2.872 172.156 175.328 -0.501 0.000 1.161 115 H CA -1.860 54.072 56.048 -0.193 0.000 1.167 115 H CB 2.028 31.770 29.762 -0.033 0.000 1.732 115 H HN 0.128 nan 8.280 nan 0.000 0.544 116 P HA 0.137 nan 4.420 nan 0.000 0.272 116 P C 0.424 177.437 177.300 -0.479 0.000 1.248 116 P CA 1.564 64.244 63.100 -0.700 0.000 0.799 116 P CB 0.434 31.650 31.700 -0.808 0.000 0.997 117 G N -1.441 107.159 108.800 -0.334 0.000 2.194 117 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.236 117 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.236 117 G C 0.269 175.154 174.900 -0.026 0.000 0.987 117 G CA 0.410 45.433 45.100 -0.128 0.000 0.635 117 G HN 0.980 nan 8.290 nan 0.000 0.520 118 H N -2.463 116.579 119.070 -0.046 0.000 3.318 118 H HA 0.773 5.329 4.556 -0.000 0.000 0.291 118 H C -0.841 174.470 175.328 -0.029 0.000 1.628 118 H CA 0.104 56.139 56.048 -0.023 0.000 1.202 118 H CB 0.764 30.528 29.762 0.002 0.000 1.802 118 H HN 0.149 nan 8.280 nan 0.000 0.671 119 T N -0.187 114.516 114.554 0.248 0.000 2.883 119 T HA 0.219 4.569 4.350 -0.000 0.000 0.284 119 T C 1.260 176.077 174.700 0.195 0.000 1.041 119 T CA 0.201 62.382 62.100 0.134 0.000 1.007 119 T CB 1.413 70.326 68.868 0.076 0.000 1.220 119 T HN 0.753 nan 8.240 nan 0.000 0.552 120 T N -0.795 113.823 114.554 0.106 0.000 3.007 120 T HA -0.085 4.265 4.350 -0.000 0.000 0.270 120 T C 1.138 175.889 174.700 0.085 0.000 1.107 120 T CA 1.076 63.236 62.100 0.100 0.000 1.118 120 T CB -0.224 68.682 68.868 0.062 0.000 0.889 120 T HN 0.445 nan 8.240 nan 0.000 0.506 121 D N 2.243 122.683 120.400 0.067 0.000 2.097 121 D HA -0.028 4.612 4.640 -0.000 0.000 0.195 121 D C 2.504 178.817 176.300 0.021 0.000 0.989 121 D CA 1.576 55.600 54.000 0.040 0.000 0.827 121 D CB -0.619 40.199 40.800 0.030 0.000 0.966 121 D HN 0.565 nan 8.370 nan 0.000 0.456 122 A N 0.808 123.634 122.820 0.010 0.000 1.940 122 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 122 A C 2.566 180.111 177.584 -0.064 0.000 1.176 122 A CA 1.196 53.180 52.037 -0.089 0.000 0.631 122 A CB -0.700 18.138 19.000 -0.270 0.000 0.814 122 A HN 0.151 nan 8.150 nan 0.000 0.446 123 V N -0.269 119.668 119.914 0.039 0.000 2.343 123 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 123 V C 3.043 179.224 176.094 0.144 0.000 1.051 123 V CA 1.897 64.292 62.300 0.158 0.000 1.036 123 V CB -1.228 30.696 31.823 0.168 0.000 0.654 123 V HN 0.621 nan 8.190 nan 0.000 0.451 124 A N 0.053 122.918 122.820 0.076 0.000 1.877 124 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 124 A C 2.446 180.022 177.584 -0.013 0.000 1.186 124 A CA 2.151 54.214 52.037 0.044 0.000 0.620 124 A CB -0.865 18.154 19.000 0.032 0.000 0.822 124 A HN 0.558 nan 8.150 nan 0.000 0.443 125 A N -0.236 122.565 122.820 -0.032 0.000 1.865 125 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 125 A C 2.182 179.700 177.584 -0.110 0.000 1.191 125 A CA 1.614 53.612 52.037 -0.064 0.000 0.623 125 A CB -0.740 18.225 19.000 -0.058 0.000 0.826 125 A HN 0.471 nan 8.150 nan 0.000 0.444 126 L N -0.680 120.460 121.223 -0.139 0.000 2.131 126 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 126 L C 2.600 179.133 176.870 -0.563 0.000 1.092 126 L CA 0.869 55.532 54.840 -0.294 0.000 0.759 126 L CB -0.376 41.546 42.059 -0.228 0.000 0.903 126 L HN 0.459 nan 8.230 nan 0.000 0.435 127 L N -0.444 120.525 121.223 -0.423 0.000 2.005 127 L HA -0.203 4.137 4.340 -0.000 0.000 0.207 127 L C 2.798 179.593 176.870 -0.125 0.000 1.072 127 L CA 1.580 56.225 54.840 -0.325 0.000 0.744 127 L CB -0.441 41.634 42.059 0.026 0.000 0.895 127 L HN 0.272 nan 8.230 nan 0.000 0.433 128 A N -0.216 122.551 122.820 -0.090 0.000 1.892 128 A HA -0.330 3.990 4.320 -0.000 0.000 0.218 128 A C 2.163 179.707 177.584 -0.067 0.000 1.188 128 A CA 2.239 54.236 52.037 -0.066 0.000 0.631 128 A CB -0.719 18.234 19.000 -0.079 0.000 0.822 128 A HN 0.624 nan 8.150 nan 0.000 0.447 129 E N -1.556 118.586 120.200 -0.096 0.000 2.051 129 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 129 E C 1.818 178.374 176.600 -0.073 0.000 0.991 129 E CA 1.330 57.677 56.400 -0.088 0.000 0.799 129 E CB -0.287 29.353 29.700 -0.100 0.000 0.748 129 E HN 0.588 nan 8.360 nan 0.000 0.449 130 F N 1.143 120.939 119.950 -0.257 0.000 2.102 130 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 130 F C 1.836 177.592 175.800 -0.072 0.000 1.105 130 F CA 1.411 59.286 58.000 -0.208 0.000 1.239 130 F CB -0.039 38.741 39.000 -0.367 0.000 0.991 130 F HN 0.009 nan 8.300 nan 0.000 0.474 131 L N 0.169 121.430 121.223 0.063 0.000 2.552 131 L HA -0.023 4.317 4.340 -0.000 0.000 0.227 131 L C 0.708 177.562 176.870 -0.026 0.000 1.146 131 L CA 0.448 55.321 54.840 0.056 0.000 0.858 131 L CB -0.648 41.495 42.059 0.141 0.000 0.969 131 L HN 0.089 nan 8.230 nan 0.000 0.451 132 K N 0.034 120.395 120.400 -0.065 0.000 3.150 132 K HA -0.180 4.140 4.320 -0.000 0.000 0.267 132 K C 0.395 176.971 176.600 -0.040 0.000 1.028 132 K CA 0.248 56.498 56.287 -0.062 0.000 0.753 132 K CB -1.538 30.920 32.500 -0.071 0.000 1.288 132 K HN 0.379 nan 8.250 nan 0.000 0.473 133 A N 0.694 123.491 122.820 -0.038 0.000 2.448 133 A HA 0.027 4.347 4.320 -0.000 0.000 0.239 133 A C 1.070 178.622 177.584 -0.053 0.000 1.080 133 A CA 0.236 52.248 52.037 -0.042 0.000 0.779 133 A CB 0.247 19.213 19.000 -0.057 0.000 1.026 133 A HN 0.351 nan 8.150 nan 0.000 0.499 134 D N -0.456 119.910 120.400 -0.055 0.000 2.355 134 D HA 0.165 4.805 4.640 -0.000 0.000 0.206 134 D C -0.010 176.243 176.300 -0.079 0.000 1.010 134 D CA 0.685 54.652 54.000 -0.054 0.000 0.875 134 D CB 0.383 41.162 40.800 -0.035 0.000 0.966 134 D HN 0.333 nan 8.370 nan 0.000 0.512 135 L N 1.175 122.327 121.223 -0.119 0.000 2.472 135 L HA 0.345 4.685 4.340 -0.000 0.000 0.260 135 L C -1.983 174.753 176.870 -0.224 0.000 0.963 135 L CA -0.888 53.853 54.840 -0.165 0.000 0.829 135 L CB 2.981 44.920 42.059 -0.200 0.000 1.348 135 L HN -0.166 nan 8.230 nan 0.000 0.408 136 L N 5.072 126.171 121.223 -0.206 0.000 2.343 136 L HA 0.570 4.909 4.340 -0.000 0.000 0.278 136 L C -1.320 175.406 176.870 -0.240 0.000 0.996 136 L CA -0.253 54.458 54.840 -0.215 0.000 0.831 136 L CB 1.749 43.731 42.059 -0.130 0.000 1.232 136 L HN 0.252 nan 8.230 nan 0.000 0.413 137 V N 6.220 125.927 119.914 -0.344 0.000 2.328 137 V HA 0.404 4.524 4.120 -0.000 0.000 0.278 137 V C -0.194 175.852 176.094 -0.080 0.000 1.021 137 V CA -0.627 61.519 62.300 -0.258 0.000 0.838 137 V CB 1.510 33.087 31.823 -0.410 0.000 0.999 137 V HN 0.523 nan 8.190 nan 0.000 0.447 138 V N 7.077 126.965 119.914 -0.044 0.000 2.348 138 V HA 0.411 4.531 4.120 -0.000 0.000 0.270 138 V C 0.100 176.218 176.094 0.039 0.000 1.037 138 V CA -0.211 62.095 62.300 0.010 0.000 0.872 138 V CB 1.216 33.037 31.823 -0.004 0.000 1.002 138 V HN 0.667 nan 8.190 nan 0.000 0.464 139 I N 5.016 125.637 120.570 0.086 0.000 2.306 139 I HA 0.346 4.516 4.170 -0.000 0.000 0.288 139 I C 0.577 176.741 176.117 0.078 0.000 1.036 139 I CA 0.300 61.662 61.300 0.104 0.000 1.221 139 I CB 1.442 39.546 38.000 0.173 0.000 1.385 139 I HN 0.638 nan 8.210 nan 0.000 0.472 140 T N 3.561 118.145 114.554 0.050 0.000 2.844 140 T HA 0.297 4.647 4.350 -0.000 0.000 0.274 140 T C 0.593 175.294 174.700 0.002 0.000 0.991 140 T CA -0.770 61.346 62.100 0.026 0.000 0.983 140 T CB 1.074 69.956 68.868 0.023 0.000 1.310 140 T HN 0.739 nan 8.240 nan 0.000 0.596 141 N N 0.738 119.427 118.700 -0.018 0.000 2.376 141 N HA 0.358 5.098 4.740 -0.000 0.000 0.249 141 N C -0.433 175.054 175.510 -0.038 0.000 1.140 141 N CA -0.503 52.520 53.050 -0.045 0.000 0.870 141 N CB 0.855 39.307 38.487 -0.059 0.000 1.124 141 N HN 0.247 nan 8.380 nan 0.000 0.505 142 V N 0.918 120.823 119.914 -0.014 0.000 2.888 142 V HA 0.123 4.243 4.120 -0.000 0.000 0.309 142 V C -0.264 175.860 176.094 0.050 0.000 1.114 142 V CA -0.786 61.507 62.300 -0.012 0.000 0.940 142 V CB 2.091 33.896 31.823 -0.030 0.000 1.021 142 V HN 0.264 nan 8.190 nan 0.000 0.426 143 D N 3.401 123.856 120.400 0.092 0.000 2.378 143 D HA 0.254 4.894 4.640 -0.000 0.000 0.227 143 D C 0.473 176.884 176.300 0.185 0.000 1.012 143 D CA 1.147 55.230 54.000 0.140 0.000 0.905 143 D CB 0.651 41.544 40.800 0.154 0.000 0.895 143 D HN 1.159 nan 8.370 nan 0.000 0.532 144 G N -0.977 107.966 108.800 0.238 0.000 2.317 144 G HA2 0.281 4.241 3.960 -0.000 0.000 0.293 144 G HA3 0.281 4.241 3.960 -0.000 0.000 0.293 144 G C -1.799 173.263 174.900 0.271 0.000 1.287 144 G CA -0.545 44.676 45.100 0.202 0.000 0.850 144 G HN 0.036 nan 8.290 nan 0.000 0.515 145 V N 1.193 121.205 119.914 0.163 0.000 2.406 145 V HA 0.540 4.660 4.120 -0.000 0.000 0.272 145 V C -0.513 175.679 176.094 0.164 0.000 1.043 145 V CA -0.366 62.033 62.300 0.164 0.000 0.915 145 V CB 0.322 32.187 31.823 0.070 0.000 0.988 145 V HN 0.537 nan 8.190 nan 0.000 0.466 146 Y N 2.314 122.619 120.300 0.009 0.000 2.545 146 Y HA 0.544 5.094 4.550 -0.000 0.000 0.324 146 Y C 1.851 177.755 175.900 0.006 0.000 1.220 146 Y CA -0.184 57.920 58.100 0.008 0.000 1.290 146 Y CB 0.810 39.274 38.460 0.007 0.000 1.355 146 Y HN 0.670 nan 8.280 nan 0.000 0.516 147 T N -0.529 114.119 114.554 0.157 0.000 2.915 147 T HA 0.376 4.726 4.350 -0.000 0.000 0.269 147 T C 0.599 175.354 174.700 0.091 0.000 1.071 147 T CA 1.676 63.828 62.100 0.086 0.000 1.132 147 T CB -0.249 68.656 68.868 0.062 0.000 0.878 147 T HN 0.688 nan 8.240 nan 0.000 0.479 148 A N -0.231 122.664 122.820 0.126 0.000 2.515 148 A HA 0.537 4.857 4.320 -0.000 0.000 0.299 148 A C -1.626 175.992 177.584 0.057 0.000 1.179 148 A CA -0.403 51.679 52.037 0.074 0.000 0.656 148 A CB 0.169 19.199 19.000 0.050 0.000 1.306 148 A HN 0.060 nan 8.150 nan 0.000 0.459 149 D N 0.552 120.957 120.400 0.009 0.000 2.349 149 D HA 0.219 4.859 4.640 -0.000 0.000 0.266 149 D C -1.575 174.668 176.300 -0.095 0.000 1.293 149 D CA -1.099 52.877 54.000 -0.040 0.000 0.926 149 D CB 0.890 41.671 40.800 -0.032 0.000 1.090 149 D HN 0.051 nan 8.370 nan 0.000 0.502 150 P HA -0.140 nan 4.420 nan 0.000 0.220 150 P C 0.889 178.069 177.300 -0.201 0.000 1.144 150 P CA 1.516 64.405 63.100 -0.352 0.000 0.800 150 P CB 0.241 31.464 31.700 -0.795 0.000 0.772 151 K N -0.813 119.500 120.400 -0.145 0.000 2.379 151 K HA 0.267 4.587 4.320 -0.000 0.000 0.194 151 K C 1.934 178.497 176.600 -0.061 0.000 1.031 151 K CA 1.452 57.682 56.287 -0.094 0.000 1.037 151 K CB -1.056 31.396 32.500 -0.080 0.000 0.824 151 K HN 0.285 nan 8.250 nan 0.000 0.516 152 K N 0.431 120.798 120.400 -0.054 0.000 2.309 152 K HA 0.191 4.511 4.320 -0.000 0.000 0.210 152 K C 0.653 177.240 176.600 -0.022 0.000 1.114 152 K CA 0.606 56.874 56.287 -0.032 0.000 0.912 152 K CB -0.236 32.250 32.500 -0.024 0.000 1.198 152 K HN 0.468 nan 8.250 nan 0.000 0.471 153 D N 0.227 120.616 120.400 -0.019 0.000 2.255 153 D HA 0.229 4.869 4.640 -0.000 0.000 0.249 153 D C -1.590 174.712 176.300 0.002 0.000 1.078 153 D CA -2.004 51.995 54.000 -0.001 0.000 0.896 153 D CB 1.923 42.731 40.800 0.014 0.000 1.194 153 D HN 0.143 nan 8.370 nan 0.000 0.429 154 P HA 0.028 nan 4.420 nan 0.000 0.252 154 P C 0.431 177.752 177.300 0.036 0.000 1.218 154 P CA 0.466 63.577 63.100 0.018 0.000 0.807 154 P CB 0.264 31.971 31.700 0.011 0.000 1.072 155 T N -3.369 111.210 114.554 0.041 0.000 3.176 155 T HA 0.516 4.866 4.350 -0.000 0.000 0.263 155 T C 0.803 175.550 174.700 0.077 0.000 1.021 155 T CA -0.467 61.662 62.100 0.049 0.000 0.905 155 T CB -0.521 68.368 68.868 0.034 0.000 1.057 155 T HN 0.068 nan 8.240 nan 0.000 0.558 156 A N 1.259 124.149 122.820 0.116 0.000 2.522 156 A HA 0.559 4.879 4.320 -0.000 0.000 0.256 156 A C 0.687 178.432 177.584 0.269 0.000 1.086 156 A CA -0.282 51.883 52.037 0.212 0.000 0.763 156 A CB -0.473 nan 19.000 nan 0.000 1.024 156 A HN 0.833 nan 8.150 nan 0.000 0.502 157 K N 3.137 123.613 120.400 0.127 0.000 2.263 157 K HA 0.391 4.711 4.320 -0.000 0.000 0.272 157 K C 0.029 176.438 176.600 -0.317 0.000 1.033 157 K CA -0.523 55.735 56.287 -0.049 0.000 0.884 157 K CB 0.543 nan 32.500 nan 0.000 1.107 157 K HN 0.810 nan 8.250 nan 0.000 0.460 158 K N 4.438 124.395 120.400 -0.738 0.000 2.054 158 K HA 0.136 4.456 4.320 -0.000 0.000 0.242 158 K C -0.351 175.985 176.600 -0.439 0.000 1.157 158 K CA -0.242 55.376 56.287 -1.116 0.000 1.079 158 K CB -0.861 30.889 32.500 -1.251 0.000 1.331 158 K HN 0.675 nan 8.250 nan 0.000 0.317 159 I N 3.511 123.918 120.570 -0.272 0.000 2.845 159 I HA -0.175 3.995 4.170 -0.000 0.000 0.296 159 I C 1.653 177.709 176.117 -0.102 0.000 1.216 159 I CA 0.425 61.645 61.300 -0.132 0.000 1.438 159 I CB 0.507 38.464 38.000 -0.072 0.000 1.342 159 I HN 0.647 nan 8.210 nan 0.000 0.577 160 K N 6.848 127.208 120.400 -0.068 0.000 2.141 160 K HA 0.185 4.505 4.320 -0.000 0.000 0.202 160 K C 0.995 177.591 176.600 -0.008 0.000 1.045 160 K CA 0.848 57.113 56.287 -0.037 0.000 0.971 160 K CB 0.065 32.539 32.500 -0.042 0.000 0.795 160 K HN 0.694 nan 8.250 nan 0.000 0.459 164 P HA -0.221 nan 4.420 nan 0.000 0.215 164 P C 1.051 178.346 177.300 -0.007 0.000 1.153 164 P CA 1.619 64.713 63.100 -0.010 0.000 0.853 164 P CB 0.259 31.951 31.700 -0.013 0.000 0.788 165 E N 0.281 120.477 120.200 -0.006 0.000 2.204 165 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 165 E C 1.594 178.193 176.600 -0.002 0.000 0.990 165 E CA 1.111 57.509 56.400 -0.004 0.000 0.821 165 E CB -0.800 28.897 29.700 -0.004 0.000 0.750 165 E HN 0.346 nan 8.360 nan 0.000 0.477 166 E N 0.419 120.618 120.200 -0.003 0.000 2.158 166 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 166 E C 2.034 178.636 176.600 0.002 0.000 0.982 166 E CA 0.606 57.006 56.400 -0.001 0.000 0.823 166 E CB -0.032 29.667 29.700 -0.003 0.000 0.766 166 E HN 0.203 nan 8.360 nan 0.000 0.468 167 L N 1.011 122.235 121.223 0.001 0.000 2.093 167 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 167 L C 1.943 178.817 176.870 0.006 0.000 1.085 167 L CA 1.425 56.268 54.840 0.004 0.000 0.755 167 L CB -0.222 41.838 42.059 0.001 0.000 0.904 167 L HN 0.096 nan 8.230 nan 0.000 0.435 168 L N -0.231 120.994 121.223 0.003 0.000 2.093 168 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 168 L C 2.971 179.845 176.870 0.006 0.000 1.085 168 L CA 1.460 56.302 54.840 0.004 0.000 0.755 168 L CB -1.133 40.927 42.059 0.001 0.000 0.904 168 L HN 0.472 nan 8.230 nan 0.000 0.435 169 E N 0.736 120.939 120.200 0.006 0.000 2.085 169 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 169 E C 1.891 178.497 176.600 0.011 0.000 0.994 169 E CA 1.780 58.184 56.400 0.007 0.000 0.801 169 E CB -0.637 29.067 29.700 0.006 0.000 0.743 169 E HN 0.356 nan 8.360 nan 0.000 0.453 170 I N 0.250 120.828 120.570 0.013 0.000 2.113 170 I HA -0.147 4.023 4.170 -0.000 0.000 0.238 170 I C 2.142 178.270 176.117 0.018 0.000 1.070 170 I CA 1.246 62.558 61.300 0.019 0.000 1.332 170 I CB -1.191 36.824 38.000 0.024 0.000 1.044 170 I HN 0.276 nan 8.210 nan 0.000 0.402 171 V N -0.389 119.534 119.914 0.016 0.000 5.985 171 V HA 0.578 4.698 4.120 -0.000 0.000 0.167 171 V C 1.929 178.030 176.094 0.012 0.000 1.424 171 V CA 0.478 62.787 62.300 0.015 0.000 1.184 171 V CB -0.388 31.444 31.823 0.015 0.000 1.929 171 V HN 0.452 nan 8.190 nan 0.000 0.348 172 G N -0.068 108.738 108.800 0.011 0.000 2.826 172 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.235 172 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.235 172 G C 1.008 175.914 174.900 0.010 0.000 1.159 172 G CA 1.924 47.029 45.100 0.009 0.000 0.756 172 G HN 1.105 nan 8.290 nan 0.000 0.525 173 K N 0.935 121.341 120.400 0.011 0.000 2.410 173 K HA 0.680 5.000 4.320 -0.000 0.000 0.200 173 K C 1.193 177.800 176.600 0.011 0.000 1.023 173 K CA 1.249 57.542 56.287 0.010 0.000 1.149 173 K CB 0.173 32.678 32.500 0.009 0.000 0.859 173 K HN 1.613 nan 8.250 nan 0.000 0.514 174 G N 0.516 109.323 108.800 0.012 0.000 2.370 174 G HA2 0.488 4.448 3.960 -0.000 0.000 0.272 174 G HA3 0.488 4.448 3.960 -0.000 0.000 0.272 174 G C -0.159 174.749 174.900 0.013 0.000 1.208 174 G CA -0.530 44.578 45.100 0.012 0.000 0.856 174 G HN 0.424 nan 8.290 nan 0.000 0.500 175 I N 2.584 123.161 120.570 0.011 0.000 2.281 175 I HA 0.102 4.272 4.170 -0.000 0.000 0.293 175 I C -0.174 175.949 176.117 0.010 0.000 1.085 175 I CA -0.426 60.881 61.300 0.011 0.000 1.257 175 I CB 0.768 38.774 38.000 0.009 0.000 1.430 175 I HN 0.269 nan 8.210 nan 0.000 0.489 176 E N 7.533 127.740 120.200 0.012 0.000 2.105 176 E HA 0.275 4.625 4.350 -0.000 0.000 0.285 176 E C -0.248 176.353 176.600 0.001 0.000 1.055 176 E CA -0.219 56.187 56.400 0.009 0.000 0.843 176 E CB 0.979 30.690 29.700 0.017 0.000 1.067 176 E HN 0.444 nan 8.360 nan 0.000 0.398 177 K N 0.696 121.095 120.400 -0.002 0.000 2.127 177 K HA 0.523 4.843 4.320 -0.000 0.000 0.240 177 K C 0.053 176.644 176.600 -0.015 0.000 1.024 177 K CA -0.820 55.463 56.287 -0.007 0.000 0.918 177 K CB 0.962 33.462 32.500 -0.001 0.000 1.108 177 K HN 0.445 nan 8.250 nan 0.000 0.485 178 A N 0.475 123.283 122.820 -0.021 0.000 2.491 178 A HA 0.406 4.726 4.320 -0.000 0.000 0.261 178 A C 1.021 178.598 177.584 -0.013 0.000 1.101 178 A CA 0.849 52.867 52.037 -0.031 0.000 0.772 178 A CB -0.893 18.089 19.000 -0.030 0.000 1.043 178 A HN 0.883 nan 8.150 nan 0.000 0.501 179 G N 1.459 110.249 108.800 -0.015 0.000 2.232 179 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.226 179 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.226 179 G C 0.758 175.657 174.900 -0.002 0.000 0.996 179 G CA 0.417 45.515 45.100 -0.003 0.000 0.626 179 G HN 1.557 nan 8.290 nan 0.000 0.509 180 S N 0.682 116.380 115.700 -0.003 0.000 2.568 180 S HA 0.562 5.032 4.470 -0.000 0.000 0.282 180 S C 0.662 175.264 174.600 0.002 0.000 1.338 180 S CA 1.036 59.236 58.200 0.000 0.000 1.045 180 S CB 0.602 63.803 63.200 0.002 0.000 0.873 180 S HN 1.793 nan 8.310 nan 0.000 0.516 181 S N 2.291 117.993 115.700 0.003 0.000 2.570 181 S HA 0.877 5.347 4.470 -0.000 0.000 0.286 181 S C -0.889 173.714 174.600 0.005 0.000 1.099 181 S CA -0.544 57.658 58.200 0.004 0.000 0.913 181 S CB 1.760 64.960 63.200 -0.000 0.000 1.085 181 S HN 1.143 nan 8.310 nan 0.000 0.480 182 S N 0.041 115.746 115.700 0.008 0.000 2.611 182 S HA 0.452 4.922 4.470 -0.000 0.000 0.268 182 S C 0.742 175.351 174.600 0.014 0.000 1.156 182 S CA -0.345 57.861 58.200 0.010 0.000 0.817 182 S CB 0.253 63.461 63.200 0.014 0.000 1.122 182 S HN 1.216 nan 8.310 nan 0.000 0.466 183 V N -0.291 119.634 119.914 0.018 0.000 2.392 183 V HA 0.167 4.287 4.120 -0.000 0.000 0.249 183 V C 0.757 176.864 176.094 0.022 0.000 1.059 183 V CA 1.349 63.664 62.300 0.024 0.000 1.051 183 V CB -1.212 30.634 31.823 0.037 0.000 0.658 183 V HN 0.722 nan 8.190 nan 0.000 0.455 184 I N 0.996 121.578 120.570 0.020 0.000 2.685 184 I HA 0.282 4.452 4.170 -0.000 0.000 0.289 184 I C -1.301 174.826 176.117 0.017 0.000 1.292 184 I CA -0.852 60.458 61.300 0.017 0.000 1.050 184 I CB 2.222 40.229 38.000 0.011 0.000 1.301 184 I HN 0.243 nan 8.210 nan 0.000 0.425 185 D N 6.496 126.909 120.400 0.022 0.000 2.382 185 D HA 0.157 4.797 4.640 -0.000 0.000 0.240 185 D C -2.056 174.255 176.300 0.019 0.000 1.146 185 D CA -1.390 52.626 54.000 0.026 0.000 0.897 185 D CB 0.730 41.556 40.800 0.043 0.000 1.197 185 D HN 0.139 nan 8.370 nan 0.000 0.432 186 P HA -0.210 nan 4.420 nan 0.000 0.216 186 P C 1.605 178.910 177.300 0.009 0.000 1.154 186 P CA 0.949 64.058 63.100 0.015 0.000 0.865 186 P CB 0.095 31.806 31.700 0.018 0.000 0.789 187 L N -1.218 120.013 121.223 0.013 0.000 2.017 187 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 187 L C 2.250 179.105 176.870 -0.026 0.000 1.073 187 L CA 1.947 56.784 54.840 -0.005 0.000 0.745 187 L CB -0.984 41.070 42.059 -0.010 0.000 0.894 187 L HN -0.028 nan 8.230 nan 0.000 0.432 188 A N -0.156 122.650 122.820 -0.023 0.000 1.892 188 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 188 A C 2.453 180.023 177.584 -0.023 0.000 1.188 188 A CA 2.026 54.046 52.037 -0.029 0.000 0.631 188 A CB -0.903 18.089 19.000 -0.014 0.000 0.822 188 A HN 0.560 nan 8.150 nan 0.000 0.447 189 A N -0.170 122.643 122.820 -0.012 0.000 1.892 189 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 189 A C 2.111 179.687 177.584 -0.014 0.000 1.188 189 A CA 2.012 54.043 52.037 -0.010 0.000 0.631 189 A CB -0.523 18.476 19.000 -0.002 0.000 0.822 189 A HN 0.586 nan 8.150 nan 0.000 0.447 190 K N -0.634 119.758 120.400 -0.013 0.000 2.147 190 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 190 K C 1.744 178.331 176.600 -0.022 0.000 1.049 190 K CA 1.225 57.504 56.287 -0.014 0.000 0.936 190 K CB -0.268 32.227 32.500 -0.009 0.000 0.722 190 K HN 0.428 nan 8.250 nan 0.000 0.446 191 I N 1.218 121.770 120.570 -0.031 0.000 2.286 191 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 191 I C 2.277 178.371 176.117 -0.039 0.000 1.104 191 I CA 1.301 62.577 61.300 -0.040 0.000 1.397 191 I CB -0.846 37.120 38.000 -0.056 0.000 1.072 191 I HN 0.128 nan 8.210 nan 0.000 0.417 192 I N 1.081 121.629 120.570 -0.036 0.000 2.226 192 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 192 I C 2.739 178.839 176.117 -0.029 0.000 1.100 192 I CA 1.419 62.697 61.300 -0.036 0.000 1.374 192 I CB -0.368 37.613 38.000 -0.031 0.000 1.057 192 I HN 0.129 nan 8.210 nan 0.000 0.413 193 A N 0.755 123.561 122.820 -0.023 0.000 1.872 193 A HA -0.209 4.111 4.320 -0.000 0.000 0.214 193 A C 2.437 180.009 177.584 -0.020 0.000 1.187 193 A CA 1.439 53.465 52.037 -0.019 0.000 0.614 193 A CB -0.660 18.332 19.000 -0.014 0.000 0.826 193 A HN 0.337 nan 8.150 nan 0.000 0.442 194 R N 0.543 121.031 120.500 -0.021 0.000 2.136 194 R HA -0.215 4.125 4.340 -0.000 0.000 0.242 194 R C 1.852 178.138 176.300 -0.024 0.000 1.131 194 R CA 2.589 58.677 56.100 -0.021 0.000 0.937 194 R CB -0.411 29.875 30.300 -0.023 0.000 0.863 194 R HN 0.595 nan 8.270 nan 0.000 0.435 195 S N -1.440 114.242 115.700 -0.030 0.000 2.568 195 S HA 0.237 4.707 4.470 -0.000 0.000 0.232 195 S C 0.513 175.093 174.600 -0.033 0.000 0.975 195 S CA 0.176 58.356 58.200 -0.033 0.000 0.949 195 S CB 0.905 64.081 63.200 -0.040 0.000 0.829 195 S HN 0.723 nan 8.310 nan 0.000 0.479 196 G N 2.006 110.788 108.800 -0.030 0.000 2.392 196 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.290 196 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.290 196 G C -0.294 174.585 174.900 -0.035 0.000 1.032 196 G CA 0.023 45.106 45.100 -0.030 0.000 1.269 196 G HN 0.653 nan 8.290 nan 0.000 0.511 197 I N 0.768 121.314 120.570 -0.040 0.000 2.312 197 I HA 0.219 4.389 4.170 -0.000 0.000 0.291 197 I C 1.007 177.095 176.117 -0.049 0.000 1.031 197 I CA -0.641 60.629 61.300 -0.049 0.000 1.293 197 I CB 1.315 39.281 38.000 -0.057 0.000 1.403 197 I HN 0.210 nan 8.210 nan 0.000 0.484 198 K N 5.302 125.671 120.400 -0.051 0.000 2.419 198 K HA 0.137 4.457 4.320 -0.000 0.000 0.282 198 K C -0.643 175.918 176.600 -0.066 0.000 1.056 198 K CA 0.433 56.691 56.287 -0.049 0.000 1.035 198 K CB 0.361 32.833 32.500 -0.048 0.000 0.921 198 K HN 0.582 nan 8.250 nan 0.000 0.472 199 T N 5.169 119.689 114.554 -0.057 0.000 2.861 199 T HA 0.474 4.824 4.350 -0.000 0.000 0.287 199 T C -0.395 174.263 174.700 -0.069 0.000 1.003 199 T CA -0.632 61.425 62.100 -0.071 0.000 0.977 199 T CB 0.900 69.735 68.868 -0.055 0.000 0.996 199 T HN 0.434 nan 8.240 nan 0.000 0.448 200 I N 2.544 123.049 120.570 -0.109 0.000 2.465 200 I HA 0.522 4.692 4.170 -0.000 0.000 0.291 200 I C -0.742 175.295 176.117 -0.133 0.000 1.014 200 I CA -1.118 60.091 61.300 -0.152 0.000 1.093 200 I CB 2.032 39.867 38.000 -0.274 0.000 1.267 200 I HN 0.257 nan 8.210 nan 0.000 0.431 201 V N 7.140 126.994 119.914 -0.100 0.000 2.409 201 V HA 0.571 4.691 4.120 -0.000 0.000 0.291 201 V C -0.064 176.006 176.094 -0.040 0.000 1.020 201 V CA -0.455 61.819 62.300 -0.044 0.000 0.848 201 V CB 1.531 33.355 31.823 0.003 0.000 0.990 201 V HN 0.600 nan 8.190 nan 0.000 0.430 202 I N 1.591 122.152 120.570 -0.016 0.000 3.174 202 I HA 1.016 5.186 4.170 -0.000 0.000 0.313 202 I C 0.356 176.505 176.117 0.052 0.000 1.155 202 I CA -0.857 60.453 61.300 0.017 0.000 0.977 202 I CB 2.239 40.233 38.000 -0.011 0.000 1.248 202 I HN 0.586 nan 8.210 nan 0.000 0.453 203 G N 0.771 109.610 108.800 0.066 0.000 2.557 203 G HA2 0.310 4.270 3.960 -0.000 0.000 0.302 203 G HA3 0.310 4.270 3.960 -0.000 0.000 0.302 203 G C 0.194 175.130 174.900 0.060 0.000 1.311 203 G CA -0.536 44.594 45.100 0.050 0.000 1.030 203 G HN 0.922 nan 8.290 nan 0.000 0.509 204 K N -0.729 119.672 120.400 0.001 0.000 2.026 204 K HA -0.143 4.176 4.320 -0.000 0.000 0.208 204 K C 2.201 178.860 176.600 0.098 0.000 1.048 204 K CA 2.004 58.276 56.287 -0.026 0.000 0.929 204 K CB -0.155 32.184 32.500 -0.268 0.000 0.713 204 K HN 0.437 nan 8.250 nan 0.000 0.439 205 E N 1.376 121.612 120.200 0.060 0.000 2.065 205 E HA -0.242 4.108 4.350 -0.000 0.000 0.201 205 E C 1.591 178.260 176.600 0.116 0.000 1.016 205 E CA 2.196 58.647 56.400 0.085 0.000 0.818 205 E CB -0.442 29.295 29.700 0.061 0.000 0.749 205 E HN 0.314 nan 8.360 nan 0.000 0.453 206 D N -0.954 119.514 120.400 0.113 0.000 2.224 206 D HA 0.019 4.659 4.640 -0.000 0.000 0.205 206 D C 1.505 177.888 176.300 0.139 0.000 0.965 206 D CA 1.173 55.248 54.000 0.124 0.000 0.852 206 D CB -0.283 40.591 40.800 0.123 0.000 0.947 206 D HN 0.309 nan 8.370 nan 0.000 0.494 207 A N 0.394 123.315 122.820 0.168 0.000 2.172 207 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 207 A C 1.718 179.408 177.584 0.177 0.000 1.154 207 A CA 0.740 52.896 52.037 0.198 0.000 0.701 207 A CB -0.252 18.935 19.000 0.312 0.000 0.789 207 A HN 0.114 nan 8.150 nan 0.000 0.465 208 K N -0.322 120.190 120.400 0.188 0.000 2.505 208 K HA 0.019 4.339 4.320 -0.000 0.000 0.192 208 K C -0.264 176.396 176.600 0.100 0.000 1.025 208 K CA 0.361 56.732 56.287 0.140 0.000 1.086 208 K CB 0.201 32.799 32.500 0.163 0.000 0.840 208 K HN 0.255 nan 8.250 nan 0.000 0.514 209 D N 0.659 121.124 120.400 0.107 0.000 3.256 209 D HA 0.098 4.738 4.640 -0.000 0.000 0.332 209 D C 1.019 177.400 176.300 0.135 0.000 1.327 209 D CA -0.019 54.051 54.000 0.117 0.000 0.735 209 D CB 0.124 40.993 40.800 0.114 0.000 1.280 209 D HN -0.018 nan 8.370 nan 0.000 0.572 210 L N -0.145 121.146 121.223 0.114 0.000 2.010 210 L HA -0.232 4.108 4.340 -0.000 0.000 0.219 210 L C 2.198 179.141 176.870 0.122 0.000 1.077 210 L CA 1.427 56.334 54.840 0.113 0.000 0.773 210 L CB -0.553 41.526 42.059 0.034 0.000 0.892 210 L HN 0.220 nan 8.230 nan 0.000 0.436 211 F N 0.507 120.463 119.950 0.010 0.000 2.111 211 F HA -0.373 4.154 4.527 -0.000 0.000 0.300 211 F C 2.966 178.786 175.800 0.034 0.000 1.088 211 F CA 2.621 60.627 58.000 0.010 0.000 1.243 211 F CB -0.478 38.523 39.000 0.003 0.000 0.996 211 F HN 0.030 nan 8.300 nan 0.000 0.483 212 R N -0.401 120.231 120.500 0.218 0.000 2.100 212 R HA 0.049 4.389 4.340 -0.000 0.000 0.220 212 R C 2.116 178.488 176.300 0.121 0.000 1.091 212 R CA 1.276 57.469 56.100 0.154 0.000 0.986 212 R CB -1.723 28.663 30.300 0.143 0.000 0.888 212 R HN 0.229 nan 8.270 nan 0.000 0.444 213 V N 2.130 122.121 119.914 0.128 0.000 2.332 213 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 213 V C 2.543 178.696 176.094 0.097 0.000 1.055 213 V CA 2.098 64.484 62.300 0.144 0.000 1.038 213 V CB -0.625 31.255 31.823 0.095 0.000 0.651 213 V HN 0.754 nan 8.190 nan 0.000 0.450 214 I N -1.240 119.334 120.570 0.006 0.000 3.444 214 I HA 0.113 4.283 4.170 -0.000 0.000 0.287 214 I C 1.965 178.049 176.117 -0.054 0.000 1.302 214 I CA 1.257 62.510 61.300 -0.077 0.000 1.368 214 I CB -0.717 37.157 38.000 -0.211 0.000 1.048 214 I HN 0.253 nan 8.210 nan 0.000 0.487 215 K N 1.494 121.900 120.400 0.010 0.000 2.354 215 K HA 0.525 4.845 4.320 -0.000 0.000 0.194 215 K C 1.581 178.207 176.600 0.043 0.000 1.038 215 K CA 0.676 56.978 56.287 0.025 0.000 1.052 215 K CB -0.071 32.459 32.500 0.049 0.000 0.861 215 K HN 0.685 nan 8.250 nan 0.000 0.535 216 G N 0.363 109.217 108.800 0.089 0.000 2.231 216 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.206 216 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.206 216 G C -0.128 174.752 174.900 -0.034 0.000 0.996 216 G CA 0.082 45.222 45.100 0.067 0.000 0.645 216 G HN 0.574 nan 8.290 nan 0.000 0.498 217 D N 1.342 121.756 120.400 0.024 0.000 2.441 217 D HA 0.553 5.193 4.640 -0.000 0.000 0.221 217 D C 0.324 176.660 176.300 0.060 0.000 1.156 217 D CA -0.038 53.951 54.000 -0.018 0.000 0.896 217 D CB -0.251 40.565 40.800 0.027 0.000 1.028 217 D HN 0.790 nan 8.370 nan 0.000 0.509 218 H N -0.063 119.023 119.070 0.026 0.000 2.932 218 H HA 0.444 5.000 4.556 -0.000 0.000 0.307 218 H C -1.150 174.194 175.328 0.025 0.000 1.391 218 H CA -1.037 55.031 56.048 0.033 0.000 1.130 218 H CB 0.540 30.323 29.762 0.035 0.000 1.836 218 H HN 0.007 nan 8.280 nan 0.000 0.522 219 N N 0.110 118.944 118.700 0.224 0.000 2.610 219 N HA 0.290 5.030 4.740 -0.000 0.000 0.309 219 N C -0.227 175.414 175.510 0.220 0.000 1.536 219 N CA 0.452 53.585 53.050 0.139 0.000 0.954 219 N CB 1.405 39.943 38.487 0.086 0.000 1.310 219 N HN 0.783 nan 8.380 nan 0.000 0.502 220 G N -0.635 108.442 108.800 0.462 0.000 3.119 220 G HA2 0.459 4.419 3.960 -0.000 0.000 0.206 220 G HA3 0.459 4.419 3.960 -0.000 0.000 0.206 220 G C -0.396 174.628 174.900 0.206 0.000 1.313 220 G CA -0.064 45.181 45.100 0.241 0.000 1.010 220 G HN 0.024 nan 8.290 nan 0.000 0.578 221 T N 0.079 114.699 114.554 0.110 0.000 2.929 221 T HA 0.587 4.937 4.350 -0.000 0.000 0.284 221 T C -0.563 174.188 174.700 0.085 0.000 1.014 221 T CA -0.079 62.068 62.100 0.077 0.000 1.051 221 T CB 1.568 70.454 68.868 0.031 0.000 1.028 221 T HN 0.322 nan 8.240 nan 0.000 0.485 222 T N 2.737 117.333 114.554 0.071 0.000 3.141 222 T HA 0.372 4.722 4.350 -0.000 0.000 0.377 222 T C -0.145 174.566 174.700 0.018 0.000 1.258 222 T CA -0.510 61.623 62.100 0.056 0.000 1.263 222 T CB -0.322 68.601 68.868 0.091 0.000 1.066 222 T HN 0.302 nan 8.240 nan 0.000 0.546 223 I N 3.041 123.612 120.570 0.001 0.000 2.533 223 I HA 0.361 4.531 4.170 -0.000 0.000 0.284 223 I C 0.583 176.693 176.117 -0.012 0.000 1.109 223 I CA 0.232 61.529 61.300 -0.006 0.000 1.412 223 I CB 0.294 38.287 38.000 -0.012 0.000 1.396 223 I HN 0.555 nan 8.210 nan 0.000 0.543 224 E N 7.292 127.486 120.200 -0.010 0.000 2.363 224 E HA 0.489 4.839 4.350 -0.000 0.000 0.281 224 E C -2.688 173.904 176.600 -0.013 0.000 0.953 224 E CA -1.700 54.692 56.400 -0.013 0.000 0.778 224 E CB 1.860 31.554 29.700 -0.009 0.000 1.220 224 E HN 0.225 nan 8.360 nan 0.000 0.431 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 225 P CB 0.000 31.690 31.700 -0.017 0.000 0.726