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 2h6r_1_F DATA FIRST_RESID 1 DATA SEQUENCE MVIVINYKTY NESIGNRGLE IAKIAEKVSE ESGITIGVAP QFVDLRMIVE DATA SEQUENCE NVNIPVYAQH IDNINPGSHT GHILAEAIKD CGCKGTLINH SEKRMLLADI DATA SEQUENCE EAVINKCKNL GLETIVCTNN INTSKAVAAL SPDCIAVEPP XXXXXXXXXX DATA SEQUENCE XXXXXXVEGT VRAVKEINKD VKVLCGAGIS KGEDVKAALD LGAEGVLLAS DATA SEQUENCE GVVKAKNVEE AIRELIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 V N -0.717 119.207 119.914 0.016 0.000 2.697 2 V HA 0.738 4.858 4.120 0.001 0.000 0.296 2 V C -1.848 174.254 176.094 0.014 0.000 1.140 2 V CA -0.543 61.771 62.300 0.023 0.000 0.921 2 V CB 1.614 33.452 31.823 0.024 0.000 1.036 2 V HN 0.313 nan 8.190 nan 0.000 0.438 3 I N 6.158 126.743 120.570 0.026 0.000 2.362 3 I HA 0.628 4.799 4.170 0.001 0.000 0.289 3 I C -0.370 175.768 176.117 0.036 0.000 0.994 3 I CA -0.795 60.519 61.300 0.023 0.000 1.158 3 I CB 2.061 40.077 38.000 0.026 0.000 1.315 3 I HN 0.558 nan 8.210 nan 0.000 0.451 4 V N 7.742 127.665 119.914 0.014 0.000 2.417 4 V HA 0.427 4.547 4.120 0.001 0.000 0.291 4 V C 0.037 176.166 176.094 0.059 0.000 1.024 4 V CA -0.536 61.775 62.300 0.019 0.000 0.861 4 V CB 1.605 33.371 31.823 -0.094 0.000 0.985 4 V HN 0.450 nan 8.190 nan 0.000 0.436 5 I N 4.451 125.093 120.570 0.120 0.000 2.307 5 I HA 0.310 4.481 4.170 0.001 0.000 0.289 5 I C 0.170 176.443 176.117 0.260 0.000 1.021 5 I CA -0.256 61.141 61.300 0.161 0.000 1.224 5 I CB 1.007 39.120 38.000 0.187 0.000 1.376 5 I HN 0.530 nan 8.210 nan 0.000 0.470 6 N N 5.049 123.867 118.700 0.197 0.000 2.458 6 N HA 0.105 4.846 4.740 0.001 0.000 0.270 6 N C 0.177 175.881 175.510 0.323 0.000 1.102 6 N CA 0.178 53.360 53.050 0.220 0.000 0.967 6 N CB 0.650 39.215 38.487 0.131 0.000 1.078 6 N HN 0.297 nan 8.380 nan 0.000 0.471 7 Y N 3.240 123.558 120.300 0.029 0.000 2.490 7 Y HA 0.141 4.692 4.550 0.001 0.000 0.285 7 Y C 1.462 177.426 175.900 0.107 0.000 1.117 7 Y CA 0.094 58.235 58.100 0.068 0.000 1.262 7 Y CB -0.156 38.313 38.460 0.015 0.000 1.043 7 Y HN 0.572 nan 8.280 nan 0.000 0.553 8 K N -0.609 119.876 120.400 0.142 0.000 1.692 8 K HA -0.308 4.013 4.320 0.001 0.000 0.132 8 K C 0.624 177.190 176.600 -0.058 0.000 1.028 8 K CA 2.311 58.575 56.287 -0.038 0.000 0.304 8 K CB -1.663 30.768 32.500 -0.115 0.000 0.686 8 K HN 0.367 nan 8.250 nan 0.000 0.815 9 T N -2.357 112.094 114.554 -0.173 0.000 3.604 9 T HA 0.364 4.715 4.350 0.001 0.000 0.305 9 T C -0.340 174.280 174.700 -0.134 0.000 0.978 9 T CA -0.573 61.455 62.100 -0.121 0.000 0.999 9 T CB -0.328 68.463 68.868 -0.129 0.000 1.204 9 T HN 0.314 nan 8.240 nan 0.000 0.476 10 Y N 1.703 121.996 120.300 -0.012 0.000 2.357 10 Y HA 0.322 4.873 4.550 0.001 0.000 0.340 10 Y C 1.811 177.701 175.900 -0.016 0.000 1.260 10 Y CA -0.299 57.787 58.100 -0.022 0.000 1.425 10 Y CB 0.410 38.842 38.460 -0.046 0.000 1.326 10 Y HN 0.141 nan 8.280 nan 0.000 0.580 11 N N 0.406 119.201 118.700 0.158 0.000 2.459 11 N HA -0.118 4.622 4.740 0.001 0.000 0.181 11 N C 0.627 176.174 175.510 0.062 0.000 1.046 11 N CA 0.430 53.530 53.050 0.083 0.000 0.904 11 N CB 0.100 38.622 38.487 0.059 0.000 0.964 11 N HN 0.650 nan 8.380 nan 0.000 0.444 12 E N -0.200 120.036 120.200 0.060 0.000 2.482 12 E HA 0.000 4.350 4.350 0.001 0.000 0.196 12 E C 0.273 176.849 176.600 -0.040 0.000 1.047 12 E CA 0.339 56.730 56.400 -0.015 0.000 0.869 12 E CB 0.329 29.979 29.700 -0.084 0.000 0.836 12 E HN 0.209 nan 8.360 nan 0.000 0.520 13 S N 0.004 115.711 115.700 0.012 0.000 2.422 13 S HA 0.390 4.860 4.470 0.001 0.000 0.226 13 S C -0.111 174.567 174.600 0.129 0.000 1.242 13 S CA -0.664 57.547 58.200 0.018 0.000 1.231 13 S CB -0.394 62.760 63.200 -0.077 0.000 1.067 13 S HN 0.005 nan 8.310 nan 0.000 0.462 14 I N 2.144 122.766 120.570 0.087 0.000 2.362 14 I HA 0.597 4.767 4.170 0.001 0.000 0.289 14 I C 1.251 177.411 176.117 0.072 0.000 0.994 14 I CA -0.233 61.116 61.300 0.082 0.000 1.158 14 I CB 1.041 39.077 38.000 0.059 0.000 1.315 14 I HN 0.603 nan 8.210 nan 0.000 0.451 15 G N 5.923 114.768 108.800 0.075 0.000 2.634 15 G HA2 -0.417 3.543 3.960 0.001 0.000 0.318 15 G HA3 -0.417 3.543 3.960 0.001 0.000 0.318 15 G C 0.737 175.674 174.900 0.062 0.000 1.207 15 G CA 1.017 46.152 45.100 0.059 0.000 0.987 15 G HN 0.652 nan 8.290 nan 0.000 0.547 16 N N 0.800 119.528 118.700 0.046 0.000 2.289 16 N HA 0.009 4.749 4.740 0.001 0.000 0.184 16 N C 2.261 177.798 175.510 0.045 0.000 1.016 16 N CA 1.532 54.607 53.050 0.041 0.000 0.872 16 N CB -0.191 38.313 38.487 0.028 0.000 0.973 16 N HN 0.576 nan 8.380 nan 0.000 0.433 17 R N -0.401 120.126 120.500 0.045 0.000 2.092 17 R HA 0.028 4.368 4.340 0.001 0.000 0.231 17 R C 2.138 178.466 176.300 0.046 0.000 1.119 17 R CA 1.321 57.440 56.100 0.031 0.000 0.970 17 R CB -0.396 29.917 30.300 0.021 0.000 0.864 17 R HN 0.253 nan 8.270 nan 0.000 0.440 18 G N 0.242 109.113 108.800 0.117 0.000 2.623 18 G HA2 -0.138 3.822 3.960 0.001 0.000 0.214 18 G HA3 -0.138 3.822 3.960 0.001 0.000 0.214 18 G C 1.309 176.377 174.900 0.279 0.000 1.138 18 G CA -0.155 45.111 45.100 0.278 0.000 0.794 18 G HN 0.173 nan 8.290 nan 0.000 0.535 19 L N -0.129 121.180 121.223 0.143 0.000 2.109 19 L HA 0.074 4.414 4.340 0.001 0.000 0.207 19 L C 2.601 179.517 176.870 0.078 0.000 1.086 19 L CA 0.886 55.783 54.840 0.095 0.000 0.760 19 L CB -0.009 42.084 42.059 0.056 0.000 0.910 19 L HN 0.095 nan 8.230 nan 0.000 0.437 20 E N 0.171 120.407 120.200 0.059 0.000 2.150 20 E HA -0.153 4.198 4.350 0.001 0.000 0.193 20 E C 2.194 178.816 176.600 0.036 0.000 0.985 20 E CA 1.059 57.481 56.400 0.035 0.000 0.814 20 E CB 0.039 29.749 29.700 0.017 0.000 0.752 20 E HN 0.591 nan 8.360 nan 0.000 0.466 21 I N 0.567 121.165 120.570 0.047 0.000 2.546 21 I HA -0.145 4.025 4.170 0.001 0.000 0.255 21 I C 2.350 178.526 176.117 0.099 0.000 1.163 21 I CA 0.696 62.014 61.300 0.031 0.000 1.457 21 I CB -0.526 37.434 38.000 -0.067 0.000 1.092 21 I HN -0.046 nan 8.210 nan 0.000 0.434 22 A N 2.453 125.362 122.820 0.148 0.000 1.872 22 A HA -0.178 4.143 4.320 0.001 0.000 0.214 22 A C 2.335 179.959 177.584 0.068 0.000 1.187 22 A CA 1.410 53.523 52.037 0.127 0.000 0.614 22 A CB -0.430 18.631 19.000 0.102 0.000 0.826 22 A HN 0.453 nan 8.150 nan 0.000 0.442 23 K N -0.517 119.913 120.400 0.050 0.000 2.288 23 K HA 0.019 4.340 4.320 0.001 0.000 0.201 23 K C 1.513 178.129 176.600 0.026 0.000 1.048 23 K CA 1.004 57.310 56.287 0.031 0.000 0.956 23 K CB -0.276 32.239 32.500 0.024 0.000 0.746 23 K HN 0.352 nan 8.250 nan 0.000 0.461 24 I N 2.052 122.638 120.570 0.028 0.000 2.353 24 I HA -0.107 4.063 4.170 0.001 0.000 0.248 24 I C 2.515 178.644 176.117 0.021 0.000 1.119 24 I CA 1.069 62.380 61.300 0.017 0.000 1.417 24 I CB -1.123 36.883 38.000 0.009 0.000 1.078 24 I HN 0.192 nan 8.210 nan 0.000 0.421 25 A N -0.001 122.840 122.820 0.034 0.000 2.014 25 A HA -0.177 4.143 4.320 0.001 0.000 0.218 25 A C 2.314 179.918 177.584 0.034 0.000 1.163 25 A CA 1.170 53.230 52.037 0.039 0.000 0.652 25 A CB -0.477 18.561 19.000 0.063 0.000 0.808 25 A HN 0.468 nan 8.150 nan 0.000 0.449 26 E N -0.022 120.198 120.200 0.032 0.000 2.107 26 E HA -0.155 4.196 4.350 0.001 0.000 0.191 26 E C 2.190 178.801 176.600 0.018 0.000 0.982 26 E CA 1.345 57.759 56.400 0.024 0.000 0.809 26 E CB -0.008 29.704 29.700 0.020 0.000 0.756 26 E HN 0.423 nan 8.360 nan 0.000 0.459 27 K N 0.249 120.659 120.400 0.016 0.000 2.025 27 K HA -0.083 4.237 4.320 0.001 0.000 0.207 27 K C 2.132 178.738 176.600 0.011 0.000 1.049 27 K CA 1.287 57.581 56.287 0.011 0.000 0.933 27 K CB -0.907 31.598 32.500 0.009 0.000 0.714 27 K HN 0.313 nan 8.250 nan 0.000 0.438 28 V N -0.974 118.947 119.914 0.012 0.000 3.217 28 V HA 0.082 4.203 4.120 0.001 0.000 0.264 28 V C 2.234 178.335 176.094 0.013 0.000 1.135 28 V CA 2.046 64.352 62.300 0.011 0.000 1.142 28 V CB -0.457 31.372 31.823 0.010 0.000 0.754 28 V HN 0.483 nan 8.190 nan 0.000 0.484 29 S N 0.687 116.397 115.700 0.016 0.000 2.362 29 S HA -0.060 4.410 4.470 0.001 0.000 0.221 29 S C 1.171 175.780 174.600 0.014 0.000 1.032 29 S CA 0.815 59.026 58.200 0.018 0.000 0.973 29 S CB -0.368 62.846 63.200 0.022 0.000 0.849 29 S HN 0.752 nan 8.310 nan 0.000 0.465 30 E N 2.181 122.388 120.200 0.012 0.000 2.159 30 E HA 0.223 4.574 4.350 0.001 0.000 0.272 30 E C -0.611 175.994 176.600 0.008 0.000 1.138 30 E CA 0.278 56.683 56.400 0.009 0.000 0.915 30 E CB -0.070 29.634 29.700 0.007 0.000 1.028 30 E HN 0.224 nan 8.360 nan 0.000 0.423 31 E N 2.529 122.733 120.200 0.007 0.000 4.670 31 E HA -0.148 4.203 4.350 0.001 0.000 0.176 31 E C -0.725 175.879 176.600 0.007 0.000 1.332 31 E CA 0.917 57.321 56.400 0.006 0.000 1.078 31 E CB -1.689 28.014 29.700 0.005 0.000 1.040 31 E HN 0.388 nan 8.360 nan 0.000 0.376 32 S N 0.324 116.028 115.700 0.007 0.000 1.766 32 S HA 0.264 4.734 4.470 0.001 0.000 0.211 32 S C 1.235 175.840 174.600 0.008 0.000 0.790 32 S CA 0.927 59.131 58.200 0.007 0.000 1.562 32 S CB -0.533 62.672 63.200 0.009 0.000 1.003 32 S HN 1.676 nan 8.310 nan 0.000 0.425 33 G N 1.094 109.899 108.800 0.009 0.000 2.176 33 G HA2 -0.207 3.753 3.960 0.001 0.000 0.253 33 G HA3 -0.207 3.753 3.960 0.001 0.000 0.253 33 G C -0.228 174.679 174.900 0.013 0.000 0.979 33 G CA 0.463 45.569 45.100 0.010 0.000 0.641 33 G HN 0.613 nan 8.290 nan 0.000 0.530 34 I N 1.924 122.503 120.570 0.015 0.000 2.336 34 I HA 0.418 4.588 4.170 0.001 0.000 0.292 34 I C 0.640 176.772 176.117 0.025 0.000 0.991 34 I CA -0.389 60.922 61.300 0.019 0.000 1.227 34 I CB 1.775 39.785 38.000 0.017 0.000 1.366 34 I HN -0.010 nan 8.210 nan 0.000 0.466 35 T N 7.388 121.960 114.554 0.030 0.000 2.738 35 T HA 0.462 4.813 4.350 0.001 0.000 0.294 35 T C 0.231 174.962 174.700 0.053 0.000 0.914 35 T CA -0.050 62.074 62.100 0.040 0.000 1.052 35 T CB -0.402 68.493 68.868 0.046 0.000 0.897 35 T HN 0.242 nan 8.240 nan 0.000 0.522 36 I N 3.094 123.697 120.570 0.055 0.000 2.321 36 I HA 0.522 4.693 4.170 0.001 0.000 0.291 36 I C 0.981 177.155 176.117 0.095 0.000 0.998 36 I CA -0.614 60.726 61.300 0.067 0.000 1.227 36 I CB 1.367 39.400 38.000 0.055 0.000 1.368 36 I HN 0.617 nan 8.210 nan 0.000 0.466 37 G N 5.063 113.946 108.800 0.137 0.000 2.537 37 G HA2 0.762 4.723 3.960 0.001 0.000 0.323 37 G HA3 0.762 4.723 3.960 0.001 0.000 0.323 37 G C -0.776 174.241 174.900 0.194 0.000 1.207 37 G CA -0.546 44.678 45.100 0.208 0.000 0.976 37 G HN 0.523 nan 8.290 nan 0.000 0.487 38 V N -3.255 116.773 119.914 0.190 0.000 3.040 38 V HA 0.902 5.022 4.120 0.001 0.000 0.312 38 V C -0.156 175.965 176.094 0.045 0.000 1.115 38 V CA -0.954 61.417 62.300 0.118 0.000 0.998 38 V CB 1.739 33.572 31.823 0.016 0.000 1.042 38 V HN 1.545 nan 8.190 nan 0.000 0.433 39 A N 3.204 125.983 122.820 -0.069 0.000 2.978 39 A HA 0.865 5.185 4.320 0.001 0.000 0.341 39 A C -2.693 174.680 177.584 -0.352 0.000 1.105 39 A CA -1.608 50.369 52.037 -0.100 0.000 0.819 39 A CB 0.086 19.095 19.000 0.016 0.000 1.080 39 A HN 0.724 nan 8.150 nan 0.000 0.476 40 P HA 0.205 nan 4.420 nan 0.000 0.275 40 P C -0.040 177.050 177.300 -0.349 0.000 1.266 40 P CA -0.259 62.447 63.100 -0.657 0.000 0.793 40 P CB 0.506 31.859 31.700 -0.578 0.000 1.074 41 Q N -0.526 119.140 119.800 -0.224 0.000 2.368 41 Q HA 0.169 4.510 4.340 0.001 0.000 0.237 41 Q C 0.863 176.715 176.000 -0.245 0.000 0.987 41 Q CA -0.041 55.601 55.803 -0.269 0.000 0.896 41 Q CB 0.033 28.729 28.738 -0.071 0.000 1.241 41 Q HN 0.367 nan 8.270 nan 0.000 0.485 42 F N 0.151 120.104 119.950 0.005 0.000 2.154 42 F HA -0.258 4.270 4.527 0.001 0.000 0.301 42 F C 2.011 177.811 175.800 -0.000 0.000 1.087 42 F CA 1.148 59.151 58.000 0.003 0.000 1.274 42 F CB -0.484 38.524 39.000 0.015 0.000 1.009 42 F HN 0.447 nan 8.300 nan 0.000 0.485 43 V N -3.221 116.795 119.914 0.170 0.000 3.041 43 V HA -0.065 4.055 4.120 0.001 0.000 0.260 43 V C 0.892 177.017 176.094 0.052 0.000 1.105 43 V CA 1.552 63.913 62.300 0.101 0.000 1.125 43 V CB -0.442 31.434 31.823 0.088 0.000 0.730 43 V HN 0.147 nan 8.190 nan 0.000 0.479 44 D N -0.158 120.255 120.400 0.022 0.000 2.369 44 D HA 0.264 4.905 4.640 0.001 0.000 0.211 44 D C 1.889 178.166 176.300 -0.039 0.000 1.077 44 D CA 0.168 54.166 54.000 -0.004 0.000 0.842 44 D CB 0.450 41.248 40.800 -0.003 0.000 0.947 44 D HN 0.395 nan 8.370 nan 0.000 0.509 45 L N 1.156 122.356 121.223 -0.038 0.000 1.944 45 L HA -0.222 4.118 4.340 0.001 0.000 0.218 45 L C 2.533 179.378 176.870 -0.042 0.000 1.075 45 L CA 1.765 56.572 54.840 -0.055 0.000 0.767 45 L CB -0.440 41.611 42.059 -0.014 0.000 0.890 45 L HN 0.090 nan 8.230 nan 0.000 0.434 46 R N -0.065 120.427 120.500 -0.015 0.000 2.237 46 R HA -0.165 4.175 4.340 0.001 0.000 0.219 46 R C 2.072 178.364 176.300 -0.014 0.000 1.080 46 R CA 1.310 57.401 56.100 -0.015 0.000 0.995 46 R CB -0.516 29.783 30.300 -0.002 0.000 0.875 46 R HN 0.440 nan 8.270 nan 0.000 0.462 47 M N 1.079 120.673 119.600 -0.010 0.000 2.254 47 M HA -0.013 4.467 4.480 0.001 0.000 0.265 47 M C 1.695 177.989 176.300 -0.010 0.000 1.066 47 M CA 1.619 56.917 55.300 -0.004 0.000 1.123 47 M CB 0.127 32.730 32.600 0.005 0.000 1.388 47 M HN 0.202 nan 8.290 nan 0.000 0.425 48 I N -0.785 119.770 120.570 -0.025 0.000 2.584 48 I HA -0.142 4.028 4.170 0.001 0.000 0.255 48 I C 2.087 178.183 176.117 -0.035 0.000 1.145 48 I CA 0.274 61.556 61.300 -0.029 0.000 1.462 48 I CB -0.213 37.754 38.000 -0.056 0.000 1.102 48 I HN 0.072 nan 8.210 nan 0.000 0.433 49 V N 1.209 121.096 119.914 -0.045 0.000 2.407 49 V HA -0.242 3.878 4.120 0.001 0.000 0.248 49 V C 2.227 178.302 176.094 -0.032 0.000 1.055 49 V CA 1.856 64.127 62.300 -0.048 0.000 1.049 49 V CB -0.692 31.099 31.823 -0.053 0.000 0.662 49 V HN 0.461 nan 8.190 nan 0.000 0.455 50 E N 0.052 120.239 120.200 -0.022 0.000 2.216 50 E HA -0.093 4.258 4.350 0.001 0.000 0.192 50 E C 1.718 178.312 176.600 -0.010 0.000 0.988 50 E CA 0.866 57.258 56.400 -0.014 0.000 0.834 50 E CB -0.071 29.623 29.700 -0.009 0.000 0.772 50 E HN 0.620 nan 8.360 nan 0.000 0.479 51 N N 0.126 118.821 118.700 -0.008 0.000 2.482 51 N HA 0.034 4.774 4.740 0.001 0.000 0.179 51 N C 0.167 175.675 175.510 -0.002 0.000 1.039 51 N CA 0.378 53.426 53.050 -0.003 0.000 0.884 51 N CB 1.024 39.512 38.487 0.003 0.000 1.113 51 N HN -0.089 nan 8.380 nan 0.000 0.440 52 V N 1.934 121.844 119.914 -0.006 0.000 2.547 52 V HA 0.263 4.384 4.120 0.001 0.000 0.299 52 V C 0.005 176.091 176.094 -0.013 0.000 1.040 52 V CA -0.901 61.397 62.300 -0.004 0.000 0.913 52 V CB 1.814 33.639 31.823 0.003 0.000 0.992 52 V HN 0.073 nan 8.190 nan 0.000 0.449 53 N N 3.499 122.194 118.700 -0.008 0.000 3.301 53 N HA 0.495 5.236 4.740 0.001 0.000 0.289 53 N C -0.923 174.579 175.510 -0.012 0.000 1.343 53 N CA -0.344 52.698 53.050 -0.013 0.000 1.136 53 N CB -0.273 38.209 38.487 -0.008 0.000 1.402 53 N HN 0.666 nan 8.380 nan 0.000 0.516 54 I N -2.575 117.983 120.570 -0.022 0.000 3.006 54 I HA 0.646 4.817 4.170 0.001 0.000 0.306 54 I C -2.795 173.289 176.117 -0.054 0.000 1.250 54 I CA -2.844 58.447 61.300 -0.016 0.000 0.996 54 I CB 0.905 38.912 38.000 0.011 0.000 1.261 54 I HN -0.041 nan 8.210 nan 0.000 0.442 55 P HA 0.220 nan 4.420 nan 0.000 0.261 55 P C -0.895 176.245 177.300 -0.266 0.000 1.203 55 P CA 0.095 63.084 63.100 -0.186 0.000 0.767 55 P CB 0.384 32.060 31.700 -0.040 0.000 0.785 56 V N 5.950 125.624 119.914 -0.400 0.000 2.398 56 V HA 0.348 4.468 4.120 0.001 0.000 0.286 56 V C -0.375 175.444 176.094 -0.458 0.000 1.026 56 V CA -0.401 61.717 62.300 -0.303 0.000 0.868 56 V CB 0.471 32.178 31.823 -0.195 0.000 0.982 56 V HN 0.396 nan 8.190 nan 0.000 0.443 57 Y N 2.091 122.341 120.300 -0.083 0.000 2.509 57 Y HA 0.761 5.311 4.550 0.001 0.000 0.341 57 Y C 0.527 176.372 175.900 -0.093 0.000 1.038 57 Y CA -0.773 57.290 58.100 -0.061 0.000 1.089 57 Y CB 1.754 40.192 38.460 -0.037 0.000 1.241 57 Y HN 0.705 nan 8.280 nan 0.000 0.468 58 A N 1.354 124.236 122.820 0.103 0.000 2.322 58 A HA 0.275 4.595 4.320 0.001 0.000 0.269 58 A C 0.504 178.089 177.584 0.000 0.000 1.094 58 A CA -0.528 51.522 52.037 0.022 0.000 0.807 58 A CB 0.583 19.660 19.000 0.128 0.000 1.047 58 A HN 0.970 nan 8.150 nan 0.000 0.487 59 Q N -0.717 118.971 119.800 -0.186 0.000 2.424 59 Q HA 0.080 4.421 4.340 0.001 0.000 0.204 59 Q C -0.340 175.765 176.000 0.176 0.000 0.933 59 Q CA 0.893 56.625 55.803 -0.118 0.000 0.929 59 Q CB 0.142 28.669 28.738 -0.350 0.000 1.037 59 Q HN 0.809 nan 8.270 nan 0.000 0.511 60 H N -1.390 117.826 119.070 0.243 0.000 3.020 60 H HA 0.392 4.948 4.556 0.001 0.000 0.303 60 H C -2.028 173.487 175.328 0.310 0.000 1.332 60 H CA -0.636 55.597 56.048 0.308 0.000 1.282 60 H CB 0.743 30.722 29.762 0.361 0.000 1.928 60 H HN -0.038 nan 8.280 nan 0.000 0.519 61 I N 3.629 123.772 120.570 -0.712 0.000 2.534 61 I HA 0.181 4.352 4.170 0.001 0.000 0.286 61 I C -0.828 174.902 176.117 -0.645 0.000 1.094 61 I CA -0.805 60.198 61.300 -0.495 0.000 1.055 61 I CB 1.752 39.653 38.000 -0.165 0.000 1.225 61 I HN 0.545 nan 8.210 nan 0.000 0.435 62 D N 4.182 124.324 120.400 -0.430 0.000 2.372 62 D HA 0.008 4.648 4.640 0.001 0.000 0.243 62 D C 0.158 176.394 176.300 -0.107 0.000 1.121 62 D CA 0.172 54.089 54.000 -0.137 0.000 0.898 62 D CB 1.082 41.923 40.800 0.068 0.000 1.202 62 D HN 0.372 nan 8.370 nan 0.000 0.428 63 N N 2.296 120.960 118.700 -0.059 0.000 2.739 63 N HA 0.168 4.909 4.740 0.001 0.000 0.266 63 N C -0.873 174.553 175.510 -0.140 0.000 1.168 63 N CA -0.156 52.851 53.050 -0.073 0.000 1.055 63 N CB -0.642 37.826 38.487 -0.031 0.000 1.393 63 N HN 0.349 nan 8.380 nan 0.000 0.514 64 I N -1.410 119.049 120.570 -0.186 0.000 2.894 64 I HA 0.578 4.748 4.170 0.001 0.000 0.302 64 I C -0.951 175.076 176.117 -0.150 0.000 1.188 64 I CA -1.159 59.951 61.300 -0.317 0.000 1.014 64 I CB 2.025 39.608 38.000 -0.695 0.000 1.242 64 I HN -0.043 nan 8.210 nan 0.000 0.430 65 N N 3.082 121.745 118.700 -0.062 0.000 2.443 65 N HA 0.452 5.192 4.740 0.001 0.000 0.295 65 N C -2.617 172.944 175.510 0.085 0.000 1.076 65 N CA -1.389 51.672 53.050 0.019 0.000 0.919 65 N CB 1.395 39.903 38.487 0.034 0.000 1.176 65 N HN 0.434 nan 8.380 nan 0.000 0.487 66 P HA 0.036 nan 4.420 nan 0.000 0.255 66 P C 0.222 177.553 177.300 0.050 0.000 1.173 66 P CA 0.569 63.701 63.100 0.053 0.000 0.780 66 P CB 0.111 31.824 31.700 0.022 0.000 0.758 67 G N 1.488 110.321 108.800 0.055 0.000 2.725 67 G HA2 0.150 4.111 3.960 0.001 0.000 0.098 67 G HA3 0.150 4.111 3.960 0.001 0.000 0.098 67 G C -1.025 173.787 174.900 -0.146 0.000 1.188 67 G CA -0.375 44.695 45.100 -0.050 0.000 1.237 67 G HN 0.192 nan 8.290 nan 0.000 0.596 68 S N 1.796 117.280 115.700 -0.360 0.000 2.835 68 S HA 0.561 5.032 4.470 0.001 0.000 0.286 68 S C -1.067 173.141 174.600 -0.652 0.000 1.194 68 S CA -0.363 57.616 58.200 -0.368 0.000 1.031 68 S CB -0.202 62.834 63.200 -0.272 0.000 1.216 68 S HN 0.447 nan 8.310 nan 0.000 0.502 69 H N 1.614 120.636 119.070 -0.080 0.000 2.808 69 H HA 0.187 4.743 4.556 0.000 0.000 0.268 69 H C -0.489 174.877 175.328 0.063 0.000 1.306 69 H CA -0.505 55.458 56.048 -0.142 0.000 1.565 69 H CB 0.513 30.067 29.762 -0.347 0.000 1.632 69 H HN 0.291 nan 8.280 nan 0.000 0.525 70 T N 0.696 115.365 114.554 0.192 0.000 2.870 70 T HA 0.300 4.650 4.350 0.001 0.000 0.300 70 T C 1.330 176.165 174.700 0.225 0.000 0.989 70 T CA 0.807 63.005 62.100 0.164 0.000 1.139 70 T CB 0.816 69.734 68.868 0.084 0.000 0.920 70 T HN 0.862 nan 8.240 nan 0.000 0.537 71 G N 2.315 111.177 108.800 0.104 0.000 2.143 71 G HA2 -0.204 3.757 3.960 0.001 0.000 0.248 71 G HA3 -0.204 3.757 3.960 0.001 0.000 0.248 71 G C -0.158 174.656 174.900 -0.143 0.000 0.991 71 G CA -0.015 45.070 45.100 -0.026 0.000 0.689 71 G HN 0.842 nan 8.290 nan 0.000 0.522 72 H N -1.303 117.741 119.070 -0.043 0.000 2.616 72 H HA 0.699 5.255 4.556 0.000 0.000 0.353 72 H C -0.032 175.214 175.328 -0.137 0.000 1.170 72 H CA -0.904 55.098 56.048 -0.076 0.000 1.212 72 H CB 1.150 30.884 29.762 -0.045 0.000 1.653 72 H HN 0.091 nan 8.280 nan 0.000 0.537 73 I N 2.499 123.023 120.570 -0.077 0.000 2.301 73 I HA 0.031 4.202 4.170 0.001 0.000 0.292 73 I C -0.572 175.493 176.117 -0.086 0.000 1.046 73 I CA -0.060 61.136 61.300 -0.174 0.000 1.282 73 I CB 0.388 38.192 38.000 -0.326 0.000 1.409 73 I HN 0.280 nan 8.210 nan 0.000 0.484 74 L N 6.797 127.991 121.223 -0.048 0.000 2.305 74 L HA 0.423 4.763 4.340 0.001 0.000 0.281 74 L C 1.350 178.204 176.870 -0.027 0.000 1.085 74 L CA 0.003 54.824 54.840 -0.031 0.000 0.813 74 L CB 1.470 43.527 42.059 -0.004 0.000 1.157 74 L HN 0.767 nan 8.230 nan 0.000 0.436 75 A N 4.420 127.221 122.820 -0.032 0.000 1.883 75 A HA -0.192 4.128 4.320 0.001 0.000 0.217 75 A C 1.671 179.252 177.584 -0.006 0.000 1.186 75 A CA 1.796 53.821 52.037 -0.020 0.000 0.624 75 A CB -0.286 18.700 19.000 -0.024 0.000 0.822 75 A HN 0.874 nan 8.150 nan 0.000 0.444 76 E N -0.164 120.033 120.200 -0.005 0.000 2.338 76 E HA 0.072 4.422 4.350 0.001 0.000 0.197 76 E C 1.992 178.594 176.600 0.003 0.000 1.007 76 E CA 0.934 57.333 56.400 -0.001 0.000 0.849 76 E CB -0.309 29.391 29.700 -0.000 0.000 0.774 76 E HN 0.619 nan 8.360 nan 0.000 0.506 77 A N 0.249 123.072 122.820 0.005 0.000 1.970 77 A HA -0.079 4.241 4.320 0.001 0.000 0.216 77 A C 1.837 179.433 177.584 0.019 0.000 1.170 77 A CA 0.697 52.740 52.037 0.010 0.000 0.645 77 A CB -0.161 18.844 19.000 0.009 0.000 0.816 77 A HN 0.110 nan 8.150 nan 0.000 0.447 78 I N 0.159 120.743 120.570 0.023 0.000 2.252 78 I HA -0.134 4.036 4.170 0.001 0.000 0.245 78 I C 2.250 178.373 176.117 0.011 0.000 1.102 78 I CA 1.251 62.572 61.300 0.034 0.000 1.385 78 I CB -0.592 37.435 38.000 0.045 0.000 1.064 78 I HN 0.217 nan 8.210 nan 0.000 0.414 79 K N 0.338 120.740 120.400 0.003 0.000 2.211 79 K HA -0.209 4.112 4.320 0.001 0.000 0.203 79 K C 1.539 178.134 176.600 -0.009 0.000 1.050 79 K CA 1.296 57.578 56.287 -0.007 0.000 0.945 79 K CB -0.169 32.328 32.500 -0.005 0.000 0.732 79 K HN 0.273 nan 8.250 nan 0.000 0.451 80 D N -0.328 120.070 120.400 -0.002 0.000 2.219 80 D HA -0.108 4.532 4.640 0.001 0.000 0.205 80 D C 1.510 177.807 176.300 -0.005 0.000 0.970 80 D CA 0.797 54.795 54.000 -0.002 0.000 0.851 80 D CB 0.137 40.938 40.800 0.002 0.000 0.943 80 D HN 0.189 nan 8.370 nan 0.000 0.488 81 C N -0.930 118.367 119.300 -0.004 0.000 2.464 81 C HA 0.393 4.853 4.460 0.001 0.000 0.278 81 C C 1.965 176.941 174.990 -0.024 0.000 1.375 81 C CA 0.644 59.657 59.018 -0.009 0.000 1.761 81 C CB -0.772 26.966 27.740 -0.002 0.000 1.944 81 C HN 0.610 nan 8.230 nan 0.000 0.509 82 G N -1.032 107.749 108.800 -0.031 0.000 2.138 82 G HA2 -0.197 3.763 3.960 0.001 0.000 0.193 82 G HA3 -0.197 3.763 3.960 0.001 0.000 0.193 82 G C -0.024 174.831 174.900 -0.074 0.000 0.998 82 G CA -0.099 44.974 45.100 -0.045 0.000 0.668 82 G HN 0.481 nan 8.290 nan 0.000 0.516 83 C N 0.306 119.559 119.300 -0.078 0.000 2.652 83 C HA 0.444 4.905 4.460 0.001 0.000 0.412 83 C C 2.044 176.937 174.990 -0.162 0.000 1.294 83 C CA 0.592 59.531 59.018 -0.131 0.000 2.127 83 C CB 1.318 29.002 27.740 -0.093 0.000 2.691 83 C HN 0.609 nan 8.230 nan 0.000 0.615 84 K N 0.725 120.945 120.400 -0.301 0.000 2.243 84 K HA 0.222 4.542 4.320 0.001 0.000 0.201 84 K C 0.952 177.440 176.600 -0.187 0.000 1.051 84 K CA 1.184 57.298 56.287 -0.288 0.000 0.970 84 K CB 0.087 32.329 32.500 -0.430 0.000 0.755 84 K HN 0.981 nan 8.250 nan 0.000 0.465 85 G N -1.385 107.305 108.800 -0.183 0.000 2.604 85 G HA2 0.262 4.222 3.960 0.001 0.000 0.242 85 G HA3 0.262 4.222 3.960 0.001 0.000 0.242 85 G C -1.329 173.728 174.900 0.261 0.000 1.208 85 G CA -0.135 45.069 45.100 0.173 0.000 0.912 85 G HN 0.027 nan 8.290 nan 0.000 0.502 86 T N -1.236 113.519 114.554 0.335 0.000 2.830 86 T HA 0.535 4.886 4.350 0.001 0.000 0.322 86 T C -2.055 172.721 174.700 0.127 0.000 1.501 86 T CA -0.382 61.843 62.100 0.209 0.000 1.036 86 T CB 1.477 70.419 68.868 0.124 0.000 1.379 86 T HN 0.497 nan 8.240 nan 0.000 0.493 87 L N 4.277 125.559 121.223 0.100 0.000 2.309 87 L HA 0.770 5.110 4.340 0.001 0.000 0.282 87 L C -0.078 176.870 176.870 0.129 0.000 1.036 87 L CA -0.487 54.398 54.840 0.074 0.000 0.806 87 L CB 1.391 43.489 42.059 0.065 0.000 1.220 87 L HN 0.625 nan 8.230 nan 0.000 0.429 88 I N -0.655 119.988 120.570 0.121 0.000 2.969 88 I HA 0.461 4.631 4.170 0.001 0.000 0.307 88 I C 0.176 176.375 176.117 0.136 0.000 1.149 88 I CA -0.972 60.423 61.300 0.158 0.000 1.008 88 I CB 1.988 40.056 38.000 0.113 0.000 1.232 88 I HN 0.720 nan 8.210 nan 0.000 0.435 89 N N 2.318 121.109 118.700 0.153 0.000 2.740 89 N HA -0.226 4.514 4.740 0.001 0.000 0.248 89 N C -0.433 175.130 175.510 0.088 0.000 1.062 89 N CA 0.355 53.465 53.050 0.100 0.000 0.704 89 N CB -0.723 37.799 38.487 0.059 0.000 0.968 89 N HN 0.845 nan 8.380 nan 0.000 0.547 90 H N 0.734 119.825 119.070 0.034 0.000 2.615 90 H HA 0.111 4.667 4.556 0.000 0.000 0.363 90 H C 1.542 176.873 175.328 0.005 0.000 1.148 90 H CA 1.199 57.257 56.048 0.017 0.000 1.401 90 H CB 1.258 31.032 29.762 0.019 0.000 1.461 90 H HN 0.372 nan 8.280 nan 0.000 0.588 91 S N 2.301 117.913 115.700 -0.147 0.000 2.440 91 S HA -0.159 4.312 4.470 0.001 0.000 0.238 91 S C 1.262 175.954 174.600 0.154 0.000 1.010 91 S CA 1.582 59.782 58.200 -0.001 0.000 0.972 91 S CB -0.075 63.074 63.200 -0.086 0.000 0.774 91 S HN 0.737 nan 8.310 nan 0.000 0.501 92 E N 0.236 120.664 120.200 0.381 0.000 2.415 92 E HA 0.221 4.572 4.350 0.001 0.000 0.197 92 E C 0.393 177.024 176.600 0.053 0.000 1.007 92 E CA 0.301 56.793 56.400 0.154 0.000 0.890 92 E CB 0.300 30.033 29.700 0.055 0.000 0.891 92 E HN 0.304 nan 8.360 nan 0.000 0.496 93 K N 1.144 121.591 120.400 0.079 0.000 2.992 93 K HA 0.206 4.526 4.320 0.001 0.000 0.178 93 K C -1.345 175.265 176.600 0.016 0.000 1.122 93 K CA -0.124 56.151 56.287 -0.020 0.000 0.926 93 K CB 0.231 32.670 32.500 -0.100 0.000 1.121 93 K HN -0.167 nan 8.250 nan 0.000 0.610 94 R N 2.108 122.620 120.500 0.020 0.000 2.490 94 R HA 0.418 4.758 4.340 0.001 0.000 0.280 94 R C 0.099 176.416 176.300 0.029 0.000 1.077 94 R CA -0.066 56.052 56.100 0.031 0.000 1.065 94 R CB 0.928 31.240 30.300 0.020 0.000 1.003 94 R HN 0.361 nan 8.270 nan 0.000 0.470 95 M N 1.902 121.534 119.600 0.054 0.000 2.811 95 M HA 0.405 4.886 4.480 0.001 0.000 0.303 95 M C -0.282 176.045 176.300 0.046 0.000 1.227 95 M CA -0.943 54.396 55.300 0.066 0.000 0.874 95 M CB 1.410 34.076 32.600 0.111 0.000 1.681 95 M HN 0.262 nan 8.290 nan 0.000 0.500 96 L N 0.992 122.241 121.223 0.045 0.000 2.453 96 L HA 0.143 4.484 4.340 0.001 0.000 0.261 96 L C 1.284 178.171 176.870 0.029 0.000 1.179 96 L CA -0.197 54.662 54.840 0.031 0.000 0.813 96 L CB 0.298 42.374 42.059 0.029 0.000 1.110 96 L HN 0.734 nan 8.230 nan 0.000 0.466 97 L N 1.414 122.650 121.223 0.021 0.000 2.017 97 L HA -0.205 4.135 4.340 0.001 0.000 0.208 97 L C 2.483 179.364 176.870 0.017 0.000 1.073 97 L CA 1.756 56.607 54.840 0.018 0.000 0.745 97 L CB -0.138 41.929 42.059 0.013 0.000 0.894 97 L HN 0.910 nan 8.230 nan 0.000 0.432 98 A N -0.852 121.977 122.820 0.015 0.000 2.067 98 A HA -0.216 4.105 4.320 0.001 0.000 0.219 98 A C 1.650 179.242 177.584 0.013 0.000 1.158 98 A CA 1.797 53.842 52.037 0.012 0.000 0.661 98 A CB -0.474 18.532 19.000 0.010 0.000 0.801 98 A HN 0.479 nan 8.150 nan 0.000 0.452 99 D N 0.099 120.511 120.400 0.020 0.000 2.103 99 D HA -0.098 4.543 4.640 0.001 0.000 0.199 99 D C 1.936 178.250 176.300 0.024 0.000 0.978 99 D CA 1.536 55.550 54.000 0.023 0.000 0.829 99 D CB -0.308 40.517 40.800 0.042 0.000 0.981 99 D HN 0.678 nan 8.370 nan 0.000 0.464 100 I N -1.189 119.400 120.570 0.032 0.000 2.546 100 I HA -0.057 4.113 4.170 0.001 0.000 0.255 100 I C 2.025 178.153 176.117 0.019 0.000 1.163 100 I CA 1.191 62.510 61.300 0.032 0.000 1.457 100 I CB -0.115 37.908 38.000 0.038 0.000 1.092 100 I HN -0.154 nan 8.210 nan 0.000 0.434 101 E N 2.254 122.463 120.200 0.015 0.000 2.106 101 E HA -0.160 4.190 4.350 0.001 0.000 0.192 101 E C 2.187 178.791 176.600 0.006 0.000 0.984 101 E CA 1.496 57.903 56.400 0.010 0.000 0.806 101 E CB 0.072 29.777 29.700 0.009 0.000 0.750 101 E HN 0.636 nan 8.360 nan 0.000 0.458 102 A N 0.428 123.250 122.820 0.004 0.000 1.970 102 A HA -0.027 4.293 4.320 0.001 0.000 0.216 102 A C 2.464 180.044 177.584 -0.006 0.000 1.170 102 A CA 0.912 52.948 52.037 -0.003 0.000 0.645 102 A CB -0.308 18.688 19.000 -0.007 0.000 0.816 102 A HN 0.164 nan 8.150 nan 0.000 0.447 103 V N -0.119 119.792 119.914 -0.005 0.000 2.358 103 V HA -0.213 3.907 4.120 0.001 0.000 0.246 103 V C 2.343 178.437 176.094 0.000 0.000 1.047 103 V CA 1.843 64.137 62.300 -0.010 0.000 1.035 103 V CB -0.631 31.185 31.823 -0.011 0.000 0.658 103 V HN 0.493 nan 8.190 nan 0.000 0.452 104 I N 0.625 121.200 120.570 0.008 0.000 2.226 104 I HA -0.221 3.950 4.170 0.001 0.000 0.245 104 I C 2.173 178.295 176.117 0.009 0.000 1.100 104 I CA 1.592 62.899 61.300 0.012 0.000 1.374 104 I CB -0.870 37.138 38.000 0.014 0.000 1.057 104 I HN 0.351 nan 8.210 nan 0.000 0.413 105 N N 0.054 118.757 118.700 0.005 0.000 2.120 105 N HA -0.201 4.540 4.740 0.001 0.000 0.188 105 N C 1.769 177.280 175.510 0.002 0.000 1.024 105 N CA 1.037 54.089 53.050 0.004 0.000 0.852 105 N CB -0.035 38.453 38.487 0.002 0.000 1.003 105 N HN 0.364 nan 8.380 nan 0.000 0.424 106 K N 0.349 120.748 120.400 -0.002 0.000 2.097 106 K HA -0.047 4.274 4.320 0.001 0.000 0.205 106 K C 2.147 178.747 176.600 0.000 0.000 1.050 106 K CA 0.894 57.178 56.287 -0.004 0.000 0.938 106 K CB -0.058 32.434 32.500 -0.013 0.000 0.718 106 K HN 0.294 nan 8.250 nan 0.000 0.442 107 C N 1.353 120.656 119.300 0.005 0.000 2.457 107 C HA -0.005 4.455 4.460 0.001 0.000 0.278 107 C C 2.292 177.290 174.990 0.014 0.000 1.309 107 C CA 0.434 59.459 59.018 0.012 0.000 1.735 107 C CB -0.388 27.366 27.740 0.023 0.000 1.992 107 C HN 0.387 nan 8.230 nan 0.000 0.493 108 K N 1.116 121.523 120.400 0.012 0.000 2.155 108 K HA -0.051 4.269 4.320 0.001 0.000 0.203 108 K C 1.327 177.932 176.600 0.008 0.000 1.052 108 K CA 1.034 57.328 56.287 0.012 0.000 0.948 108 K CB -0.645 31.861 32.500 0.011 0.000 0.728 108 K HN 0.640 nan 8.250 nan 0.000 0.448 109 N N 0.506 119.210 118.700 0.005 0.000 2.457 109 N HA -0.001 4.739 4.740 0.001 0.000 0.180 109 N C 1.401 176.912 175.510 0.002 0.000 1.050 109 N CA 0.243 53.295 53.050 0.003 0.000 0.906 109 N CB 0.151 38.638 38.487 0.001 0.000 0.968 109 N HN 0.049 nan 8.380 nan 0.000 0.445 110 L N -1.364 119.861 121.223 0.003 0.000 2.701 110 L HA 0.292 4.633 4.340 0.001 0.000 0.238 110 L C 1.085 177.957 176.870 0.002 0.000 1.106 110 L CA -0.027 54.813 54.840 0.001 0.000 0.898 110 L CB 0.609 42.669 42.059 0.001 0.000 1.188 110 L HN 0.145 nan 8.230 nan 0.000 0.508 111 G N 0.883 109.686 108.800 0.005 0.000 2.141 111 G HA2 -0.237 3.723 3.960 0.001 0.000 0.231 111 G HA3 -0.237 3.723 3.960 0.001 0.000 0.231 111 G C 0.071 174.976 174.900 0.009 0.000 0.984 111 G CA -0.308 44.795 45.100 0.006 0.000 0.660 111 G HN 0.156 nan 8.290 nan 0.000 0.525 112 L N 0.679 121.911 121.223 0.015 0.000 2.326 112 L HA 0.492 4.832 4.340 0.001 0.000 0.278 112 L C 0.943 177.844 176.870 0.052 0.000 1.092 112 L CA -0.608 54.248 54.840 0.026 0.000 0.810 112 L CB 1.209 43.284 42.059 0.026 0.000 1.153 112 L HN 0.296 nan 8.230 nan 0.000 0.439 113 E N 1.371 121.625 120.200 0.089 0.000 2.366 113 E HA 0.177 4.528 4.350 0.001 0.000 0.266 113 E C -0.766 175.915 176.600 0.135 0.000 1.051 113 E CA -0.450 56.030 56.400 0.133 0.000 0.884 113 E CB 0.998 30.843 29.700 0.241 0.000 1.006 113 E HN 0.610 nan 8.360 nan 0.000 0.417 114 T N 1.754 116.360 114.554 0.087 0.000 2.791 114 T HA 0.498 4.848 4.350 0.001 0.000 0.288 114 T C -0.016 174.696 174.700 0.020 0.000 0.999 114 T CA -0.722 61.412 62.100 0.056 0.000 0.952 114 T CB 0.252 69.143 68.868 0.039 0.000 0.938 114 T HN 0.333 nan 8.240 nan 0.000 0.444 115 I N 3.757 124.323 120.570 -0.007 0.000 2.557 115 I HA 0.275 4.445 4.170 0.001 0.000 0.277 115 I C 0.156 176.263 176.117 -0.017 0.000 1.106 115 I CA -1.099 60.167 61.300 -0.058 0.000 1.180 115 I CB 1.257 39.149 38.000 -0.180 0.000 1.392 115 I HN 0.468 nan 8.210 nan 0.000 0.506 116 V N 5.808 125.721 119.914 -0.002 0.000 2.455 116 V HA 0.227 4.347 4.120 0.001 0.000 0.273 116 V C 0.368 176.460 176.094 -0.004 0.000 1.045 116 V CA -0.145 62.162 62.300 0.012 0.000 0.976 116 V CB 0.760 32.592 31.823 0.015 0.000 0.993 116 V HN 0.767 nan 8.190 nan 0.000 0.475 117 C N 5.466 124.766 119.300 -0.002 0.000 2.605 117 C HA 0.641 5.101 4.460 0.001 0.000 0.404 117 C C 0.683 175.644 174.990 -0.049 0.000 1.284 117 C CA -0.085 58.904 59.018 -0.047 0.000 2.199 117 C CB 0.568 28.245 27.740 -0.105 0.000 2.647 117 C HN 1.016 nan 8.230 nan 0.000 0.604 118 T N 0.140 114.656 114.554 -0.064 0.000 2.883 118 T HA 0.403 4.754 4.350 0.001 0.000 0.296 118 T C 0.482 175.146 174.700 -0.060 0.000 1.117 118 T CA -0.533 61.538 62.100 -0.048 0.000 1.006 118 T CB 1.059 69.909 68.868 -0.030 0.000 1.191 118 T HN 0.890 nan 8.240 nan 0.000 0.508 119 N N 1.508 120.181 118.700 -0.045 0.000 2.460 119 N HA 0.232 4.973 4.740 0.001 0.000 0.193 119 N C 0.366 175.858 175.510 -0.029 0.000 1.080 119 N CA -0.337 52.687 53.050 -0.043 0.000 0.869 119 N CB 0.374 38.838 38.487 -0.038 0.000 1.201 119 N HN 0.417 nan 8.380 nan 0.000 0.457 120 N N -0.197 118.490 118.700 -0.022 0.000 2.471 120 N HA 0.324 5.064 4.740 0.001 0.000 0.288 120 N C 0.575 176.077 175.510 -0.014 0.000 1.220 120 N CA -0.768 52.273 53.050 -0.016 0.000 0.893 120 N CB 2.119 40.599 38.487 -0.012 0.000 1.256 120 N HN 0.072 nan 8.380 nan 0.000 0.534 121 I N -1.291 119.272 120.570 -0.011 0.000 2.716 121 I HA -0.004 4.167 4.170 0.001 0.000 0.259 121 I C 0.594 176.706 176.117 -0.008 0.000 1.172 121 I CA 1.281 62.575 61.300 -0.010 0.000 1.478 121 I CB -0.225 37.770 38.000 -0.008 0.000 1.104 121 I HN 0.413 nan 8.210 nan 0.000 0.439 122 N N 2.001 120.697 118.700 -0.007 0.000 2.270 122 N HA -0.116 4.624 4.740 0.001 0.000 0.181 122 N C 1.907 177.414 175.510 -0.005 0.000 1.016 122 N CA 2.193 55.240 53.050 -0.005 0.000 0.870 122 N CB -0.356 38.129 38.487 -0.004 0.000 0.979 122 N HN 0.607 nan 8.380 nan 0.000 0.431 123 T N -2.546 112.004 114.554 -0.007 0.000 3.067 123 T HA 0.153 4.503 4.350 0.001 0.000 0.261 123 T C 2.030 176.726 174.700 -0.007 0.000 1.110 123 T CA 0.485 62.581 62.100 -0.006 0.000 1.113 123 T CB -0.010 68.853 68.868 -0.009 0.000 0.917 123 T HN -0.075 nan 8.240 nan 0.000 0.499 124 S N 2.475 118.170 115.700 -0.009 0.000 2.357 124 S HA -0.026 4.444 4.470 0.001 0.000 0.221 124 S C 1.963 176.560 174.600 -0.006 0.000 1.031 124 S CA 1.143 59.337 58.200 -0.009 0.000 0.982 124 S CB -0.211 62.983 63.200 -0.011 0.000 0.853 124 S HN 0.836 nan 8.310 nan 0.000 0.458 125 K N 1.452 121.849 120.400 -0.005 0.000 2.486 125 K HA 0.305 4.626 4.320 0.001 0.000 0.194 125 K C 1.787 178.387 176.600 -0.001 0.000 1.033 125 K CA 0.772 57.057 56.287 -0.003 0.000 1.004 125 K CB -0.104 32.394 32.500 -0.003 0.000 0.798 125 K HN 0.257 nan 8.250 nan 0.000 0.495 126 A N 1.535 124.355 122.820 -0.001 0.000 1.874 126 A HA 0.006 4.327 4.320 0.001 0.000 0.214 126 A C 2.250 179.835 177.584 0.002 0.000 1.189 126 A CA 0.881 52.919 52.037 0.000 0.000 0.615 126 A CB -0.413 18.587 19.000 0.000 0.000 0.830 126 A HN 0.116 nan 8.150 nan 0.000 0.443 127 V N 0.055 119.970 119.914 0.001 0.000 2.871 127 V HA -0.094 4.026 4.120 0.001 0.000 0.256 127 V C 2.846 178.942 176.094 0.003 0.000 1.082 127 V CA 1.305 63.607 62.300 0.003 0.000 1.105 127 V CB -1.108 30.717 31.823 0.003 0.000 0.713 127 V HN 0.555 nan 8.190 nan 0.000 0.473 128 A N 0.419 123.240 122.820 0.001 0.000 2.076 128 A HA -0.066 4.254 4.320 0.001 0.000 0.220 128 A C 2.339 179.924 177.584 0.002 0.000 1.160 128 A CA 1.846 53.884 52.037 0.001 0.000 0.653 128 A CB -0.446 18.554 19.000 -0.000 0.000 0.801 128 A HN 0.569 nan 8.150 nan 0.000 0.455 129 A N -0.977 121.845 122.820 0.003 0.000 2.016 129 A HA 0.217 4.537 4.320 0.001 0.000 0.217 129 A C 1.720 179.307 177.584 0.004 0.000 1.162 129 A CA 1.036 53.075 52.037 0.003 0.000 0.662 129 A CB -0.297 18.705 19.000 0.003 0.000 0.812 129 A HN 0.375 nan 8.150 nan 0.000 0.450 130 L N -0.178 121.048 121.223 0.005 0.000 2.478 130 L HA 0.086 4.426 4.340 0.001 0.000 0.223 130 L C 0.657 177.531 176.870 0.007 0.000 1.140 130 L CA 0.922 55.766 54.840 0.007 0.000 0.842 130 L CB -0.646 41.417 42.059 0.008 0.000 0.953 130 L HN 0.288 nan 8.230 nan 0.000 0.452 131 S N -0.541 115.163 115.700 0.006 0.000 3.727 131 S HA -0.084 4.386 4.470 0.001 0.000 0.444 131 S C -2.039 172.566 174.600 0.009 0.000 0.867 131 S CA 0.028 58.232 58.200 0.007 0.000 1.324 131 S CB -1.310 61.894 63.200 0.007 0.000 0.890 131 S HN 0.297 nan 8.310 nan 0.000 0.599 132 P HA 0.453 nan 4.420 nan 0.000 0.306 132 P C 0.420 177.728 177.300 0.013 0.000 1.309 132 P CA -0.351 62.757 63.100 0.012 0.000 0.759 132 P CB 0.911 32.617 31.700 0.010 0.000 1.314 133 D N -1.202 119.208 120.400 0.017 0.000 2.201 133 D HA 0.065 4.705 4.640 0.001 0.000 0.209 133 D C 0.416 176.721 176.300 0.009 0.000 0.961 133 D CA 1.165 55.177 54.000 0.020 0.000 0.861 133 D CB 0.054 40.876 40.800 0.036 0.000 0.997 133 D HN 0.475 nan 8.370 nan 0.000 0.486 134 C N -0.258 119.041 119.300 -0.002 0.000 3.239 134 C HA 0.767 5.227 4.460 0.001 0.000 0.329 134 C C -0.708 174.269 174.990 -0.022 0.000 1.252 134 C CA -1.357 57.651 59.018 -0.016 0.000 1.323 134 C CB 1.329 29.050 27.740 -0.031 0.000 1.663 134 C HN 0.211 nan 8.230 nan 0.000 0.487 135 I N 1.798 122.354 120.570 -0.023 0.000 2.499 135 I HA 0.688 4.859 4.170 0.001 0.000 0.288 135 I C -0.092 176.006 176.117 -0.031 0.000 1.048 135 I CA -0.397 60.889 61.300 -0.024 0.000 1.062 135 I CB 1.679 39.669 38.000 -0.016 0.000 1.238 135 I HN 1.158 nan 8.210 nan 0.000 0.426 136 A N 7.460 130.258 122.820 -0.038 0.000 2.274 136 A HA 0.701 5.022 4.320 0.001 0.000 0.309 136 A C -0.702 176.852 177.584 -0.050 0.000 1.226 136 A CA -0.404 51.607 52.037 -0.043 0.000 0.853 136 A CB 0.926 19.898 19.000 -0.047 0.000 1.146 136 A HN 0.508 nan 8.150 nan 0.000 0.518 137 V N 1.710 121.598 119.914 -0.043 0.000 2.834 137 V HA 0.445 4.566 4.120 0.001 0.000 0.313 137 V C 0.418 176.482 176.094 -0.051 0.000 1.060 137 V CA -0.632 61.641 62.300 -0.044 0.000 0.989 137 V CB 1.731 33.536 31.823 -0.030 0.000 1.041 137 V HN 0.957 nan 8.190 nan 0.000 0.459 138 E N 2.766 122.936 120.200 -0.051 0.000 2.546 138 E HA 0.323 4.673 4.350 0.001 0.000 0.227 138 E C -2.078 174.503 176.600 -0.031 0.000 1.009 138 E CA -1.616 54.755 56.400 -0.049 0.000 0.813 138 E CB 1.538 31.200 29.700 -0.065 0.000 1.269 138 E HN 0.437 nan 8.360 nan 0.000 0.432 139 P HA -0.087 nan 4.420 nan 0.000 0.214 139 P C -1.565 175.727 177.300 -0.013 0.000 1.163 139 P CA 0.655 63.745 63.100 -0.017 0.000 0.889 139 P CB -0.801 30.891 31.700 -0.013 0.000 0.790 158 E N 1.436 121.633 120.200 -0.006 0.000 2.110 158 E HA -0.130 4.221 4.350 0.001 0.000 0.193 158 E C 2.009 178.606 176.600 -0.005 0.000 0.988 158 E CA 1.759 58.156 56.400 -0.005 0.000 0.804 158 E CB -0.183 29.515 29.700 -0.004 0.000 0.745 158 E HN 0.624 nan 8.360 nan 0.000 0.458 159 G N -0.597 108.200 108.800 -0.005 0.000 2.484 159 G HA2 -0.163 3.797 3.960 0.001 0.000 0.218 159 G HA3 -0.163 3.797 3.960 0.001 0.000 0.218 159 G C 1.491 176.387 174.900 -0.005 0.000 1.130 159 G CA 1.021 46.118 45.100 -0.005 0.000 0.784 159 G HN 0.232 nan 8.290 nan 0.000 0.543 160 T N 0.618 115.168 114.554 -0.007 0.000 2.942 160 T HA -0.015 4.335 4.350 0.001 0.000 0.265 160 T C 2.552 177.248 174.700 -0.007 0.000 1.062 160 T CA 0.830 62.925 62.100 -0.008 0.000 1.139 160 T CB 0.045 68.907 68.868 -0.011 0.000 0.883 160 T HN 0.071 nan 8.240 nan 0.000 0.468 161 V N 2.736 122.646 119.914 -0.006 0.000 2.379 161 V HA -0.159 3.962 4.120 0.001 0.000 0.245 161 V C 2.651 178.743 176.094 -0.004 0.000 1.044 161 V CA 1.838 64.134 62.300 -0.005 0.000 1.036 161 V CB -0.634 31.186 31.823 -0.005 0.000 0.664 161 V HN 0.526 nan 8.190 nan 0.000 0.453 162 R N 1.357 121.855 120.500 -0.004 0.000 2.148 162 R HA 0.046 4.386 4.340 0.001 0.000 0.223 162 R C 2.097 178.396 176.300 -0.003 0.000 1.088 162 R CA 1.410 57.508 56.100 -0.003 0.000 0.985 162 R CB -0.561 29.738 30.300 -0.002 0.000 0.880 162 R HN 0.373 nan 8.270 nan 0.000 0.451 163 A N 1.212 124.030 122.820 -0.003 0.000 1.929 163 A HA 0.031 4.351 4.320 0.001 0.000 0.216 163 A C 2.256 179.838 177.584 -0.003 0.000 1.176 163 A CA 1.126 53.161 52.037 -0.003 0.000 0.628 163 A CB -0.213 18.785 19.000 -0.004 0.000 0.816 163 A HN 0.167 nan 8.150 nan 0.000 0.444 164 V N -0.202 119.710 119.914 -0.003 0.000 2.488 164 V HA -0.144 3.977 4.120 0.001 0.000 0.246 164 V C 2.363 178.456 176.094 -0.002 0.000 1.046 164 V CA 2.039 64.338 62.300 -0.003 0.000 1.053 164 V CB -0.528 31.292 31.823 -0.004 0.000 0.679 164 V HN 0.523 nan 8.190 nan 0.000 0.458 165 K N -0.213 120.186 120.400 -0.002 0.000 2.283 165 K HA -0.147 4.174 4.320 0.001 0.000 0.202 165 K C 2.090 178.690 176.600 -0.000 0.000 1.048 165 K CA 1.141 57.428 56.287 -0.001 0.000 0.948 165 K CB 0.012 32.512 32.500 -0.001 0.000 0.742 165 K HN 0.545 nan 8.250 nan 0.000 0.458 166 E N 0.039 120.239 120.200 -0.001 0.000 2.158 166 E HA -0.099 4.251 4.350 0.001 0.000 0.191 166 E C 1.701 178.301 176.600 0.000 0.000 0.982 166 E CA 0.555 56.955 56.400 -0.000 0.000 0.823 166 E CB 0.235 29.935 29.700 -0.001 0.000 0.766 166 E HN 0.196 nan 8.360 nan 0.000 0.468 167 I N 0.507 121.077 120.570 0.000 0.000 2.333 167 I HA -0.058 4.112 4.170 0.001 0.000 0.246 167 I C 0.673 176.791 176.117 0.001 0.000 1.106 167 I CA 0.942 62.242 61.300 0.001 0.000 1.411 167 I CB -0.604 37.397 38.000 0.000 0.000 1.082 167 I HN -0.042 nan 8.210 nan 0.000 0.420 168 N N 0.038 118.738 118.700 0.001 0.000 2.571 168 N HA 0.146 4.887 4.740 0.001 0.000 0.286 168 N C 0.361 175.872 175.510 0.002 0.000 1.138 168 N CA -0.184 52.867 53.050 0.002 0.000 0.859 168 N CB 1.307 39.795 38.487 0.002 0.000 1.414 168 N HN -0.204 nan 8.380 nan 0.000 0.529 169 K N 1.122 121.523 120.400 0.002 0.000 2.432 169 K HA 0.102 4.422 4.320 0.001 0.000 0.196 169 K C 0.268 176.870 176.600 0.003 0.000 1.038 169 K CA 0.986 57.274 56.287 0.002 0.000 0.986 169 K CB 0.344 32.845 32.500 0.002 0.000 0.782 169 K HN 0.547 nan 8.250 nan 0.000 0.485 170 D N -0.236 120.167 120.400 0.004 0.000 2.348 170 D HA -0.022 4.619 4.640 0.001 0.000 0.211 170 D C -0.323 175.980 176.300 0.005 0.000 0.998 170 D CA 0.317 54.320 54.000 0.005 0.000 0.873 170 D CB 0.490 41.293 40.800 0.006 0.000 0.925 170 D HN -0.081 nan 8.370 nan 0.000 0.524 171 V N 3.358 123.274 119.914 0.004 0.000 2.432 171 V HA 0.055 4.175 4.120 0.001 0.000 0.271 171 V C 0.586 176.680 176.094 0.000 0.000 1.046 171 V CA -0.642 61.660 62.300 0.003 0.000 0.945 171 V CB 1.088 32.911 31.823 0.002 0.000 0.992 171 V HN 0.048 nan 8.190 nan 0.000 0.471 172 K N 4.401 124.801 120.400 -0.000 0.000 2.174 172 K HA 0.661 4.982 4.320 0.001 0.000 0.275 172 K C -0.946 175.649 176.600 -0.008 0.000 1.015 172 K CA -0.654 55.632 56.287 -0.003 0.000 0.933 172 K CB 1.524 34.023 32.500 -0.001 0.000 1.025 172 K HN 0.308 nan 8.250 nan 0.000 0.463 173 V N 4.064 123.972 119.914 -0.009 0.000 2.472 173 V HA 0.348 4.469 4.120 0.001 0.000 0.290 173 V C -0.028 176.057 176.094 -0.015 0.000 1.037 173 V CA -0.883 61.410 62.300 -0.013 0.000 0.908 173 V CB 0.956 32.772 31.823 -0.011 0.000 0.985 173 V HN 0.629 nan 8.190 nan 0.000 0.454 174 L N 3.661 124.872 121.223 -0.021 0.000 2.354 174 L HA 0.576 4.916 4.340 0.001 0.000 0.269 174 L C -0.493 176.364 176.870 -0.022 0.000 1.005 174 L CA -0.384 54.442 54.840 -0.023 0.000 0.819 174 L CB 2.011 44.050 42.059 -0.034 0.000 1.311 174 L HN 0.667 nan 8.230 nan 0.000 0.423 175 C N 1.914 121.203 119.300 -0.018 0.000 2.255 175 C HA 0.780 5.240 4.460 0.001 0.000 0.326 175 C C 0.754 175.735 174.990 -0.014 0.000 1.258 175 C CA -0.211 58.797 59.018 -0.016 0.000 1.676 175 C CB -0.351 27.382 27.740 -0.011 0.000 2.314 175 C HN 0.950 nan 8.230 nan 0.000 0.509 176 G N 4.499 113.288 108.800 -0.019 0.000 4.713 176 G HA2 0.685 4.646 3.960 0.001 0.000 0.318 176 G HA3 0.685 4.646 3.960 0.001 0.000 0.318 176 G C -0.520 174.374 174.900 -0.010 0.000 1.435 176 G CA 0.432 45.526 45.100 -0.010 0.000 0.965 176 G HN 1.509 nan 8.290 nan 0.000 0.542 177 A N 0.071 122.888 122.820 -0.004 0.000 2.534 177 A HA 0.715 5.035 4.320 0.001 0.000 0.300 177 A C 0.556 178.140 177.584 0.001 0.000 1.054 177 A CA 0.249 52.285 52.037 -0.002 0.000 0.858 177 A CB 0.502 19.493 19.000 -0.014 0.000 1.333 177 A HN 2.158 nan 8.150 nan 0.000 0.391 178 G N 1.203 110.007 108.800 0.007 0.000 2.367 178 G HA2 -0.112 3.849 3.960 0.001 0.000 0.295 178 G HA3 -0.112 3.849 3.960 0.001 0.000 0.295 178 G C -0.264 174.637 174.900 0.001 0.000 1.019 178 G CA 0.666 45.768 45.100 0.004 0.000 1.224 178 G HN 1.305 nan 8.290 nan 0.000 0.510 179 I N 0.271 120.841 120.570 0.001 0.000 2.468 179 I HA 0.441 4.611 4.170 0.001 0.000 0.285 179 I C 0.734 176.847 176.117 -0.006 0.000 1.039 179 I CA -0.236 61.063 61.300 -0.002 0.000 1.074 179 I CB 1.785 39.785 38.000 -0.001 0.000 1.228 179 I HN 0.223 nan 8.210 nan 0.000 0.436 180 S N 4.987 120.682 115.700 -0.008 0.000 3.056 180 S HA 0.299 4.770 4.470 0.001 0.000 0.255 180 S C 0.768 175.361 174.600 -0.012 0.000 1.079 180 S CA 0.175 58.367 58.200 -0.013 0.000 0.810 180 S CB 0.497 63.689 63.200 -0.014 0.000 0.810 180 S HN 0.487 nan 8.310 nan 0.000 0.477 181 K N 0.176 120.570 120.400 -0.009 0.000 2.127 181 K HA 0.462 4.782 4.320 0.001 0.000 0.240 181 K C 1.263 177.859 176.600 -0.006 0.000 1.024 181 K CA 0.196 56.478 56.287 -0.008 0.000 0.918 181 K CB 0.335 32.831 32.500 -0.007 0.000 1.108 181 K HN 0.275 nan 8.250 nan 0.000 0.485 182 G N 0.694 109.491 108.800 -0.006 0.000 2.408 182 G HA2 -0.194 3.766 3.960 0.001 0.000 0.215 182 G HA3 -0.194 3.766 3.960 0.001 0.000 0.215 182 G C 1.094 175.992 174.900 -0.003 0.000 1.156 182 G CA 0.303 45.400 45.100 -0.004 0.000 0.793 182 G HN 0.735 nan 8.290 nan 0.000 0.535 183 E N 1.524 121.722 120.200 -0.003 0.000 2.153 183 E HA -0.152 4.199 4.350 0.001 0.000 0.194 183 E C 1.192 177.790 176.600 -0.003 0.000 0.988 183 E CA 1.127 57.525 56.400 -0.003 0.000 0.811 183 E CB -0.515 29.183 29.700 -0.003 0.000 0.746 183 E HN 0.301 nan 8.360 nan 0.000 0.466 184 D N 0.872 121.270 120.400 -0.003 0.000 2.411 184 D HA -0.063 4.577 4.640 0.001 0.000 0.226 184 D C 1.692 177.990 176.300 -0.003 0.000 0.988 184 D CA 0.594 54.592 54.000 -0.004 0.000 0.938 184 D CB 0.418 41.215 40.800 -0.004 0.000 0.883 184 D HN 0.153 nan 8.370 nan 0.000 0.525 185 V N 0.021 119.933 119.914 -0.003 0.000 2.948 185 V HA -0.079 4.041 4.120 0.001 0.000 0.234 185 V C 2.122 178.215 176.094 -0.002 0.000 1.205 185 V CA 0.247 62.545 62.300 -0.002 0.000 1.234 185 V CB -0.004 31.818 31.823 -0.001 0.000 1.020 185 V HN -0.069 nan 8.190 nan 0.000 0.491 186 K N 2.557 122.956 120.400 -0.001 0.000 2.052 186 K HA -0.222 4.098 4.320 0.001 0.000 0.215 186 K C 1.945 178.544 176.600 -0.001 0.000 1.053 186 K CA 2.484 58.770 56.287 -0.001 0.000 0.934 186 K CB -0.979 31.521 32.500 -0.001 0.000 0.717 186 K HN 0.378 nan 8.250 nan 0.000 0.450 187 A N 0.127 122.945 122.820 -0.002 0.000 1.978 187 A HA -0.038 4.282 4.320 0.001 0.000 0.220 187 A C 2.352 179.935 177.584 -0.003 0.000 1.170 187 A CA 2.187 54.222 52.037 -0.002 0.000 0.636 187 A CB -0.948 18.050 19.000 -0.003 0.000 0.810 187 A HN 0.526 nan 8.150 nan 0.000 0.448 188 A N 0.161 122.979 122.820 -0.003 0.000 1.874 188 A HA 0.131 4.452 4.320 0.001 0.000 0.214 188 A C 1.993 179.575 177.584 -0.003 0.000 1.189 188 A CA 1.404 53.439 52.037 -0.004 0.000 0.615 188 A CB -0.639 18.358 19.000 -0.004 0.000 0.830 188 A HN 0.977 nan 8.150 nan 0.000 0.443 189 L N -2.532 118.689 121.223 -0.002 0.000 2.478 189 L HA 0.139 4.480 4.340 0.001 0.000 0.223 189 L C 0.858 177.727 176.870 -0.001 0.000 1.140 189 L CA 1.623 56.462 54.840 -0.002 0.000 0.842 189 L CB -0.570 41.489 42.059 -0.000 0.000 0.953 189 L HN 0.057 nan 8.230 nan 0.000 0.452 190 D N 0.501 120.900 120.400 -0.001 0.000 2.363 190 D HA 0.078 4.719 4.640 0.001 0.000 0.220 190 D C 1.820 178.119 176.300 -0.002 0.000 0.994 190 D CA 0.871 54.871 54.000 -0.001 0.000 0.890 190 D CB 0.287 41.087 40.800 -0.001 0.000 0.906 190 D HN 0.463 nan 8.370 nan 0.000 0.530 191 L N -0.982 120.240 121.223 -0.002 0.000 2.667 191 L HA 0.282 4.622 4.340 0.001 0.000 0.232 191 L C 1.497 178.365 176.870 -0.003 0.000 1.138 191 L CA 0.185 55.024 54.840 -0.003 0.000 0.921 191 L CB 0.527 42.584 42.059 -0.004 0.000 1.180 191 L HN 0.061 nan 8.230 nan 0.000 0.487 192 G N -0.135 108.664 108.800 -0.002 0.000 2.231 192 G HA2 -0.205 3.756 3.960 0.001 0.000 0.206 192 G HA3 -0.205 3.756 3.960 0.001 0.000 0.206 192 G C 0.451 175.349 174.900 -0.003 0.000 0.996 192 G CA -0.182 44.917 45.100 -0.002 0.000 0.645 192 G HN 0.395 nan 8.290 nan 0.000 0.498 193 A N 0.314 123.131 122.820 -0.004 0.000 2.445 193 A HA 0.611 4.931 4.320 0.001 0.000 0.242 193 A C 0.637 178.219 177.584 -0.004 0.000 1.075 193 A CA 0.994 53.028 52.037 -0.005 0.000 0.777 193 A CB 0.178 19.174 19.000 -0.006 0.000 1.013 193 A HN 0.459 nan 8.150 nan 0.000 0.493 194 E N 0.478 120.675 120.200 -0.004 0.000 2.869 194 E HA 0.432 4.782 4.350 0.001 0.000 0.207 194 E C 0.196 176.794 176.600 -0.003 0.000 0.986 194 E CA 0.264 56.663 56.400 -0.002 0.000 1.131 194 E CB 0.752 30.451 29.700 -0.000 0.000 1.098 194 E HN 1.002 nan 8.360 nan 0.000 0.459 195 G N -0.244 108.553 108.800 -0.006 0.000 2.325 195 G HA2 0.325 4.285 3.960 0.001 0.000 0.297 195 G HA3 0.325 4.285 3.960 0.001 0.000 0.297 195 G C -1.670 173.224 174.900 -0.010 0.000 1.448 195 G CA -0.625 44.470 45.100 -0.008 0.000 0.838 195 G HN -0.005 nan 8.290 nan 0.000 0.579 196 V N 0.347 120.256 119.914 -0.009 0.000 2.808 196 V HA 0.747 4.867 4.120 0.001 0.000 0.308 196 V C -0.602 175.488 176.094 -0.007 0.000 1.099 196 V CA -0.711 61.585 62.300 -0.007 0.000 0.920 196 V CB 1.921 33.744 31.823 -0.001 0.000 1.014 196 V HN 0.862 nan 8.190 nan 0.000 0.425 197 L N 6.097 127.318 121.223 -0.003 0.000 2.376 197 L HA 0.823 5.163 4.340 0.001 0.000 0.275 197 L C -1.486 175.401 176.870 0.028 0.000 0.987 197 L CA -0.447 54.398 54.840 0.008 0.000 0.828 197 L CB 1.529 43.587 42.059 -0.001 0.000 1.249 197 L HN 0.708 nan 8.230 nan 0.000 0.409 198 L N 3.373 124.621 121.223 0.041 0.000 2.502 198 L HA 1.032 5.372 4.340 0.001 0.000 0.253 198 L C -0.358 176.546 176.870 0.057 0.000 1.070 198 L CA -0.094 54.772 54.840 0.044 0.000 0.871 198 L CB 1.155 43.225 42.059 0.018 0.000 1.487 198 L HN 0.488 nan 8.230 nan 0.000 0.408 199 A N -0.071 122.775 122.820 0.043 0.000 1.714 199 A HA 0.320 4.640 4.320 0.001 0.000 0.158 199 A C 1.583 179.102 177.584 -0.108 0.000 1.763 199 A CA 0.766 52.820 52.037 0.029 0.000 1.419 199 A CB -0.893 18.198 19.000 0.152 0.000 1.113 199 A HN 1.060 nan 8.150 nan 0.000 0.895 200 S N 0.564 116.188 115.700 -0.125 0.000 2.420 200 S HA -0.037 4.433 4.470 0.001 0.000 0.237 200 S C 1.790 176.272 174.600 -0.197 0.000 1.023 200 S CA 1.761 59.789 58.200 -0.286 0.000 0.991 200 S CB -0.993 62.123 63.200 -0.140 0.000 0.792 200 S HN 1.181 nan 8.310 nan 0.000 0.488 201 G N 0.177 108.912 108.800 -0.110 0.000 2.509 201 G HA2 0.114 4.075 3.960 0.001 0.000 0.218 201 G HA3 0.114 4.075 3.960 0.001 0.000 0.218 201 G C 1.150 175.992 174.900 -0.097 0.000 1.124 201 G CA 0.917 45.967 45.100 -0.084 0.000 0.776 201 G HN 0.548 nan 8.290 nan 0.000 0.547 202 V N -0.863 118.975 119.914 -0.127 0.000 3.250 202 V HA 0.053 4.174 4.120 0.001 0.000 0.240 202 V C 2.590 178.569 176.094 -0.192 0.000 1.275 202 V CA 0.327 62.550 62.300 -0.127 0.000 1.206 202 V CB 0.554 32.322 31.823 -0.091 0.000 0.976 202 V HN 0.130 nan 8.190 nan 0.000 0.467 203 V N 0.590 120.339 119.914 -0.276 0.000 2.261 203 V HA -0.213 3.908 4.120 0.001 0.000 0.246 203 V C 2.164 178.063 176.094 -0.325 0.000 1.047 203 V CA 2.079 64.160 62.300 -0.365 0.000 1.015 203 V CB -0.620 30.913 31.823 -0.482 0.000 0.642 203 V HN 0.476 nan 8.190 nan 0.000 0.446 204 K N 0.224 120.402 120.400 -0.371 0.000 2.487 204 K HA 0.274 4.595 4.320 0.001 0.000 0.192 204 K C 0.814 177.314 176.600 -0.167 0.000 1.027 204 K CA 0.298 56.422 56.287 -0.272 0.000 1.054 204 K CB 0.033 32.350 32.500 -0.306 0.000 0.824 204 K HN 0.466 nan 8.250 nan 0.000 0.510 205 A N 1.795 124.522 122.820 -0.156 0.000 2.445 205 A HA 0.003 4.323 4.320 0.001 0.000 0.242 205 A C 1.060 178.593 177.584 -0.085 0.000 1.075 205 A CA 0.027 52.001 52.037 -0.105 0.000 0.777 205 A CB 0.506 19.450 19.000 -0.094 0.000 1.013 205 A HN 0.161 nan 8.150 nan 0.000 0.493 206 K N 0.983 121.346 120.400 -0.062 0.000 1.979 206 K HA -0.103 4.217 4.320 0.001 0.000 0.213 206 K C 0.573 177.146 176.600 -0.044 0.000 1.036 206 K CA 1.271 57.528 56.287 -0.049 0.000 0.954 206 K CB -0.159 32.318 32.500 -0.037 0.000 0.743 206 K HN 0.776 nan 8.250 nan 0.000 0.443 207 N N 0.920 119.598 118.700 -0.037 0.000 2.508 207 N HA 0.011 4.752 4.740 0.001 0.000 0.253 207 N C 0.423 175.912 175.510 -0.036 0.000 1.145 207 N CA 0.010 53.041 53.050 -0.031 0.000 0.973 207 N CB 0.892 39.365 38.487 -0.024 0.000 1.305 207 N HN 0.027 nan 8.380 nan 0.000 0.506 208 V N 2.345 122.235 119.914 -0.041 0.000 2.568 208 V HA -0.222 3.898 4.120 0.001 0.000 0.253 208 V C 2.092 178.168 176.094 -0.030 0.000 1.072 208 V CA 1.753 64.026 62.300 -0.045 0.000 1.084 208 V CB -0.618 31.175 31.823 -0.049 0.000 0.676 208 V HN 0.701 nan 8.190 nan 0.000 0.469 209 E N 0.651 120.838 120.200 -0.021 0.000 2.072 209 E HA -0.238 4.112 4.350 0.001 0.000 0.190 209 E C 2.270 178.863 176.600 -0.013 0.000 0.982 209 E CA 1.223 57.615 56.400 -0.013 0.000 0.803 209 E CB 0.020 29.714 29.700 -0.009 0.000 0.755 209 E HN 0.898 nan 8.360 nan 0.000 0.453 210 E N -0.021 120.169 120.200 -0.016 0.000 2.274 210 E HA -0.072 4.279 4.350 0.001 0.000 0.194 210 E C 1.847 178.437 176.600 -0.017 0.000 0.996 210 E CA 0.853 57.244 56.400 -0.015 0.000 0.840 210 E CB -0.055 29.635 29.700 -0.015 0.000 0.772 210 E HN 0.211 nan 8.360 nan 0.000 0.491 211 A N 1.606 124.412 122.820 -0.023 0.000 1.898 211 A HA -0.037 4.284 4.320 0.001 0.000 0.216 211 A C 2.229 179.801 177.584 -0.021 0.000 1.181 211 A CA 1.131 53.152 52.037 -0.027 0.000 0.620 211 A CB -0.500 18.475 19.000 -0.041 0.000 0.819 211 A HN 0.300 nan 8.150 nan 0.000 0.442 212 I N -1.328 119.233 120.570 -0.016 0.000 2.500 212 I HA -0.146 4.024 4.170 0.001 0.000 0.252 212 I C 2.670 178.785 176.117 -0.004 0.000 1.142 212 I CA 0.789 62.085 61.300 -0.008 0.000 1.451 212 I CB -0.305 37.694 38.000 -0.002 0.000 1.093 212 I HN 0.250 nan 8.210 nan 0.000 0.430 213 R N 0.576 121.073 120.500 -0.005 0.000 2.115 213 R HA -0.166 4.174 4.340 0.001 0.000 0.226 213 R C 2.185 178.483 176.300 -0.004 0.000 1.100 213 R CA 1.112 57.210 56.100 -0.003 0.000 0.980 213 R CB -0.171 30.127 30.300 -0.004 0.000 0.875 213 R HN 0.209 nan 8.270 nan 0.000 0.445 214 E N 0.983 121.178 120.200 -0.007 0.000 2.110 214 E HA -0.105 4.246 4.350 0.001 0.000 0.193 214 E C 1.255 177.851 176.600 -0.006 0.000 0.988 214 E CA 1.100 57.495 56.400 -0.008 0.000 0.804 214 E CB 0.011 29.704 29.700 -0.011 0.000 0.745 214 E HN 0.185 nan 8.360 nan 0.000 0.458 215 L N -0.188 121.032 121.223 -0.006 0.000 2.350 215 L HA 0.125 4.465 4.340 0.001 0.000 0.209 215 L C 1.297 178.167 176.870 -0.000 0.000 1.215 215 L CA 0.577 55.415 54.840 -0.004 0.000 2.667 215 L CB -0.331 41.725 42.059 -0.005 0.000 2.466 215 L HN 0.166 nan 8.230 nan 0.000 1.095 216 I N -1.564 119.008 120.570 0.003 0.000 5.830 216 I HA -0.333 3.838 4.170 0.001 0.000 0.126 216 I C -0.328 175.791 176.117 0.004 0.000 1.817 216 I CA 0.446 61.749 61.300 0.006 0.000 2.044 216 I CB -1.948 36.055 38.000 0.005 0.000 3.396 216 I HN 0.455 nan 8.210 nan 0.000 0.171 217 K N 0.000 120.402 120.400 0.003 0.000 2.780 217 K HA 0.000 4.320 4.320 0.001 0.000 0.191 217 K CA 0.000 56.288 56.287 0.001 0.000 0.838 217 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543