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 2cl7_1_X DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD ECDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKSDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 0.000 176.250 176.300 -0.083 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 T N 3.480 117.975 114.554 -0.099 0.000 2.751 2 T HA 0.144 4.495 4.350 0.001 0.000 0.279 2 T C -0.585 173.945 174.700 -0.283 0.000 0.941 2 T CA 0.389 62.371 62.100 -0.197 0.000 1.192 2 T CB -0.503 68.272 68.868 -0.156 0.000 0.883 2 T HN 0.444 nan 8.240 nan 0.000 0.534 3 E N 2.443 122.437 120.200 -0.343 0.000 2.214 3 E HA 0.367 4.718 4.350 0.001 0.000 0.274 3 E C -1.058 175.232 176.600 -0.517 0.000 0.977 3 E CA -0.755 55.475 56.400 -0.284 0.000 0.827 3 E CB 1.468 31.084 29.700 -0.140 0.000 1.130 3 E HN 0.563 nan 8.360 nan 0.000 0.394 4 Y N 0.974 121.264 120.300 -0.017 0.000 2.326 4 Y HA 0.254 4.805 4.550 0.001 0.000 0.331 4 Y C -0.119 175.772 175.900 -0.015 0.000 0.962 4 Y CA -0.930 57.163 58.100 -0.012 0.000 1.167 4 Y CB 1.443 39.896 38.460 -0.011 0.000 1.148 4 Y HN 0.140 nan 8.280 nan 0.000 0.463 5 K N 5.642 126.101 120.400 0.099 0.000 2.250 5 K HA 0.430 4.751 4.320 0.001 0.000 0.280 5 K C -0.921 175.668 176.600 -0.019 0.000 1.098 5 K CA -0.136 56.168 56.287 0.028 0.000 0.916 5 K CB 0.537 33.036 32.500 -0.000 0.000 1.209 5 K HN 0.552 nan 8.250 nan 0.000 0.461 6 L N 2.317 123.530 121.223 -0.016 0.000 2.344 6 L HA 0.633 4.974 4.340 0.001 0.000 0.272 6 L C -0.226 176.552 176.870 -0.153 0.000 1.035 6 L CA -1.405 53.395 54.840 -0.066 0.000 0.807 6 L CB 1.507 43.617 42.059 0.086 0.000 1.237 6 L HN 0.176 nan 8.230 nan 0.000 0.442 7 V N 1.766 121.495 119.914 -0.309 0.000 2.686 7 V HA 0.365 4.486 4.120 0.001 0.000 0.306 7 V C -0.334 175.709 176.094 -0.086 0.000 1.065 7 V CA -0.661 61.484 62.300 -0.257 0.000 0.894 7 V CB 2.351 33.843 31.823 -0.551 0.000 1.004 7 V HN 0.441 nan 8.190 nan 0.000 0.424 8 V N 5.377 125.304 119.914 0.020 0.000 2.328 8 V HA 0.598 4.718 4.120 0.001 0.000 0.278 8 V C 0.000 176.102 176.094 0.013 0.000 1.021 8 V CA -0.441 61.875 62.300 0.025 0.000 0.838 8 V CB 1.357 33.215 31.823 0.058 0.000 0.999 8 V HN 0.769 nan 8.190 nan 0.000 0.447 9 V N 2.168 122.067 119.914 -0.026 0.000 2.960 9 V HA 1.162 5.283 4.120 0.001 0.000 0.315 9 V C 0.103 175.918 176.094 -0.465 0.000 1.087 9 V CA -0.013 62.191 62.300 -0.159 0.000 0.982 9 V CB 1.592 33.380 31.823 -0.058 0.000 1.039 9 V HN 1.388 nan 8.190 nan 0.000 0.437 10 G N 0.578 108.849 108.800 -0.881 0.000 2.359 10 G HA2 0.602 4.563 3.960 0.001 0.000 0.314 10 G HA3 0.602 4.563 3.960 0.001 0.000 0.314 10 G C -0.375 174.437 174.900 -0.146 0.000 1.364 10 G CA -0.119 44.487 45.100 -0.823 0.000 0.978 10 G HN 2.002 nan 8.290 nan 0.000 0.615 11 A N -0.536 122.389 122.820 0.175 0.000 2.429 11 A HA 0.670 4.991 4.320 0.001 0.000 0.242 11 A C 1.399 179.067 177.584 0.139 0.000 1.088 11 A CA 0.980 53.169 52.037 0.254 0.000 0.784 11 A CB -0.071 19.075 19.000 0.243 0.000 1.038 11 A HN 2.400 nan 8.150 nan 0.000 0.501 12 G N -1.063 107.813 108.800 0.127 0.000 2.353 12 G HA2 0.506 4.467 3.960 0.001 0.000 0.239 12 G HA3 0.506 4.467 3.960 0.001 0.000 0.239 12 G C 1.208 176.151 174.900 0.072 0.000 1.295 12 G CA 0.473 45.623 45.100 0.083 0.000 0.884 12 G HN 2.342 nan 8.290 nan 0.000 0.537 13 G N -0.094 108.738 108.800 0.052 0.000 2.179 13 G HA2 -0.225 3.735 3.960 0.001 0.000 0.260 13 G HA3 -0.225 3.735 3.960 0.001 0.000 0.260 13 G C 1.211 176.140 174.900 0.047 0.000 0.977 13 G CA 0.881 46.009 45.100 0.046 0.000 0.641 13 G HN 1.972 nan 8.290 nan 0.000 0.533 14 V N -2.225 117.717 119.914 0.046 0.000 3.217 14 V HA 0.535 4.655 4.120 0.001 0.000 0.264 14 V C 1.881 177.978 176.094 0.005 0.000 1.135 14 V CA 1.538 63.858 62.300 0.034 0.000 1.142 14 V CB -0.196 31.652 31.823 0.043 0.000 0.754 14 V HN 2.258 nan 8.190 nan 0.000 0.484 15 G N 0.263 109.069 108.800 0.010 0.000 2.141 15 G HA2 -0.203 3.757 3.960 0.001 0.000 0.164 15 G HA3 -0.203 3.757 3.960 0.001 0.000 0.164 15 G C 0.531 175.427 174.900 -0.007 0.000 1.009 15 G CA 0.266 45.374 45.100 0.013 0.000 0.677 15 G HN 0.468 nan 8.290 nan 0.000 0.508 16 K N 0.400 120.792 120.400 -0.014 0.000 2.032 16 K HA -0.070 4.250 4.320 0.001 0.000 0.209 16 K C 2.566 179.164 176.600 -0.004 0.000 1.048 16 K CA 1.809 58.087 56.287 -0.014 0.000 0.927 16 K CB -0.215 32.278 32.500 -0.010 0.000 0.712 16 K HN 0.328 nan 8.250 nan 0.000 0.441 17 S N 0.694 116.385 115.700 -0.014 0.000 2.371 17 S HA -0.062 4.409 4.470 0.001 0.000 0.224 17 S C 2.132 176.681 174.600 -0.086 0.000 1.029 17 S CA 0.984 59.159 58.200 -0.041 0.000 0.978 17 S CB -0.121 63.069 63.200 -0.016 0.000 0.833 17 S HN 0.421 nan 8.310 nan 0.000 0.466 18 A N 1.632 124.418 122.820 -0.057 0.000 1.902 18 A HA -0.006 4.314 4.320 0.001 0.000 0.217 18 A C 2.092 179.681 177.584 0.008 0.000 1.181 18 A CA 1.096 53.108 52.037 -0.042 0.000 0.623 18 A CB -0.748 18.288 19.000 0.060 0.000 0.818 18 A HN 0.436 nan 8.150 nan 0.000 0.443 19 L N -0.788 120.452 121.223 0.029 0.000 2.012 19 L HA -0.188 4.153 4.340 0.001 0.000 0.210 19 L C 2.831 179.767 176.870 0.109 0.000 1.073 19 L CA 1.913 56.802 54.840 0.082 0.000 0.748 19 L CB -0.976 41.120 42.059 0.062 0.000 0.891 19 L HN 0.348 nan 8.230 nan 0.000 0.431 20 T N -0.025 114.545 114.554 0.027 0.000 2.746 20 T HA -0.121 4.230 4.350 0.001 0.000 0.267 20 T C 1.906 176.345 174.700 -0.435 0.000 1.039 20 T CA 1.289 63.271 62.100 -0.196 0.000 1.142 20 T CB -0.171 68.519 68.868 -0.296 0.000 0.866 20 T HN 0.191 nan 8.240 nan 0.000 0.444 21 I N 0.855 121.180 120.570 -0.409 0.000 2.315 21 I HA -0.143 4.028 4.170 0.001 0.000 0.248 21 I C 2.761 178.668 176.117 -0.350 0.000 1.117 21 I CA 0.986 62.025 61.300 -0.434 0.000 1.404 21 I CB -0.287 37.493 38.000 -0.366 0.000 1.071 21 I HN 0.176 nan 8.210 nan 0.000 0.419 22 Q N 1.020 120.687 119.800 -0.221 0.000 2.170 22 Q HA -0.204 4.137 4.340 0.001 0.000 0.203 22 Q C 1.988 177.905 176.000 -0.138 0.000 0.976 22 Q CA 1.691 57.413 55.803 -0.136 0.000 0.858 22 Q CB -0.185 28.541 28.738 -0.019 0.000 0.907 22 Q HN 0.456 nan 8.270 nan 0.000 0.433 23 L N -0.866 120.248 121.223 -0.183 0.000 2.102 23 L HA -0.028 4.313 4.340 0.001 0.000 0.202 23 L C 1.844 178.577 176.870 -0.228 0.000 1.076 23 L CA 0.872 55.572 54.840 -0.233 0.000 0.761 23 L CB -0.283 41.507 42.059 -0.449 0.000 0.921 23 L HN 0.236 nan 8.230 nan 0.000 0.444 24 I N -0.480 119.923 120.570 -0.277 0.000 2.179 24 I HA -0.279 3.891 4.170 0.001 0.000 0.242 24 I C 1.905 177.972 176.117 -0.082 0.000 1.088 24 I CA 1.746 62.948 61.300 -0.164 0.000 1.357 24 I CB -0.988 36.928 38.000 -0.141 0.000 1.051 24 I HN 0.501 nan 8.210 nan 0.000 0.409 25 Q N -0.777 118.956 119.800 -0.111 0.000 2.211 25 Q HA 0.163 4.504 4.340 0.001 0.000 0.242 25 Q C -0.376 175.641 176.000 0.027 0.000 0.825 25 Q CA -0.127 55.666 55.803 -0.018 0.000 0.951 25 Q CB 0.925 29.665 28.738 0.005 0.000 1.130 25 Q HN 0.379 nan 8.270 nan 0.000 0.496 26 N N 1.605 120.272 118.700 -0.056 0.000 2.815 26 N HA -0.142 4.599 4.740 0.001 0.000 0.248 26 N C -0.882 174.686 175.510 0.096 0.000 1.110 26 N CA 1.423 54.476 53.050 0.005 0.000 0.699 26 N CB -1.839 36.666 38.487 0.030 0.000 1.040 26 N HN 0.612 nan 8.380 nan 0.000 0.555 27 H N -2.449 116.636 119.070 0.026 0.000 2.990 27 H HA 0.548 5.105 4.556 0.001 0.000 0.343 27 H C -1.406 173.991 175.328 0.115 0.000 1.270 27 H CA -0.787 55.299 56.048 0.062 0.000 1.118 27 H CB 0.960 30.747 29.762 0.042 0.000 1.861 27 H HN -0.072 nan 8.280 nan 0.000 0.544 28 F N 2.781 122.797 119.950 0.109 0.000 2.420 28 F HA 0.399 4.926 4.527 0.001 0.000 0.342 28 F C -0.315 175.546 175.800 0.102 0.000 1.113 28 F CA -0.707 57.312 58.000 0.032 0.000 1.059 28 F CB 1.080 40.094 39.000 0.024 0.000 1.128 28 F HN 0.512 nan 8.300 nan 0.000 0.475 29 V N 2.778 122.271 119.914 -0.701 0.000 2.617 29 V HA 0.598 4.718 4.120 0.001 0.000 0.298 29 V C -1.044 174.441 176.094 -1.016 0.000 1.048 29 V CA -0.438 61.505 62.300 -0.595 0.000 0.964 29 V CB 1.648 33.286 31.823 -0.308 0.000 1.004 29 V HN 0.791 nan 8.190 nan 0.000 0.466 30 D N 2.265 122.370 120.400 -0.491 0.000 2.752 30 D HA 0.291 4.932 4.640 0.001 0.000 0.242 30 D C -0.557 175.666 176.300 -0.128 0.000 1.295 30 D CA -0.034 53.779 54.000 -0.311 0.000 0.846 30 D CB 0.894 41.590 40.800 -0.174 0.000 1.454 30 D HN 1.066 nan 8.370 nan 0.000 0.535 31 E N -0.726 119.411 120.200 -0.106 0.000 2.429 31 E HA 0.474 4.825 4.350 0.001 0.000 0.276 31 E C -0.976 175.604 176.600 -0.034 0.000 0.953 31 E CA -0.966 55.403 56.400 -0.052 0.000 0.787 31 E CB 1.223 30.898 29.700 -0.042 0.000 1.307 31 E HN 0.056 nan 8.360 nan 0.000 0.458 32 C N 3.209 122.498 119.300 -0.017 0.000 2.311 32 C HA 0.300 4.760 4.460 0.001 0.000 0.357 32 C C -1.087 173.899 174.990 -0.007 0.000 1.086 32 C CA -0.231 58.782 59.018 -0.008 0.000 1.486 32 C CB -1.896 25.843 27.740 -0.001 0.000 1.974 32 C HN 0.547 nan 8.230 nan 0.000 0.508 33 D N 5.103 125.498 120.400 -0.008 0.000 2.421 33 D HA 0.220 4.861 4.640 0.001 0.000 0.254 33 D C -2.701 173.598 176.300 -0.001 0.000 1.238 33 D CA -1.426 52.572 54.000 -0.005 0.000 0.919 33 D CB 0.874 41.670 40.800 -0.006 0.000 1.152 33 D HN 0.217 nan 8.370 nan 0.000 0.552 34 P HA 0.084 nan 4.420 nan 0.000 0.245 34 P C 0.113 177.413 177.300 -0.000 0.000 1.670 34 P CA -0.001 63.102 63.100 0.004 0.000 1.146 34 P CB -0.196 31.506 31.700 0.004 0.000 1.954 35 T N 1.541 116.096 114.554 0.001 0.000 2.752 35 T HA -0.079 4.272 4.350 0.001 0.000 0.356 35 T C 1.156 175.845 174.700 -0.019 0.000 1.067 35 T CA 0.676 62.775 62.100 -0.002 0.000 1.124 35 T CB 0.233 69.105 68.868 0.007 0.000 1.058 35 T HN 0.039 nan 8.240 nan 0.000 0.532 36 I N 0.001 120.549 120.570 -0.037 0.000 4.480 36 I HA 0.368 4.538 4.170 0.001 0.000 0.151 36 I C 0.057 176.100 176.117 -0.123 0.000 0.621 36 I CA -0.650 60.600 61.300 -0.083 0.000 2.443 36 I CB 0.274 38.221 38.000 -0.089 0.000 1.255 36 I HN 0.463 nan 8.210 nan 0.000 0.440 37 E N 1.742 121.816 120.200 -0.209 0.000 2.179 37 E HA 0.509 4.860 4.350 0.001 0.000 0.275 37 E C -1.400 175.146 176.600 -0.090 0.000 0.945 37 E CA -0.463 55.795 56.400 -0.238 0.000 0.792 37 E CB 2.133 31.429 29.700 -0.672 0.000 1.125 37 E HN 0.300 nan 8.360 nan 0.000 0.397 38 D N 1.212 121.596 120.400 -0.027 0.000 2.937 38 D HA 0.164 4.805 4.640 0.001 0.000 0.215 38 D C -1.319 174.960 176.300 -0.035 0.000 1.274 38 D CA -0.249 53.717 54.000 -0.056 0.000 0.869 38 D CB 1.910 42.666 40.800 -0.074 0.000 1.675 38 D HN 0.415 nan 8.370 nan 0.000 0.538 39 S N 1.682 117.324 115.700 -0.097 0.000 2.501 39 S HA 0.728 5.198 4.470 0.001 0.000 0.301 39 S C -0.829 173.653 174.600 -0.196 0.000 1.096 39 S CA -0.600 57.583 58.200 -0.029 0.000 1.063 39 S CB 1.349 64.567 63.200 0.030 0.000 1.042 39 S HN 0.319 nan 8.310 nan 0.000 0.494 40 Y N 0.553 120.844 120.300 -0.015 0.000 2.487 40 Y HA 0.682 5.232 4.550 0.001 0.000 0.337 40 Y C 0.637 176.518 175.900 -0.033 0.000 1.076 40 Y CA -0.975 57.106 58.100 -0.031 0.000 1.115 40 Y CB 1.847 40.273 38.460 -0.057 0.000 1.235 40 Y HN 0.625 nan 8.280 nan 0.000 0.468 41 R N 2.046 122.608 120.500 0.103 0.000 2.515 41 R HA 0.461 4.801 4.340 0.001 0.000 0.291 41 R C -1.455 174.870 176.300 0.041 0.000 1.046 41 R CA -0.902 55.229 56.100 0.051 0.000 0.914 41 R CB 2.091 32.404 30.300 0.022 0.000 1.191 41 R HN 0.612 nan 8.270 nan 0.000 0.435 42 K N 1.837 122.252 120.400 0.025 0.000 2.498 42 K HA 0.200 4.520 4.320 0.001 0.000 0.254 42 K C -1.477 175.132 176.600 0.014 0.000 0.933 42 K CA -0.669 55.628 56.287 0.017 0.000 0.806 42 K CB 2.473 34.976 32.500 0.006 0.000 1.301 42 K HN 0.489 nan 8.250 nan 0.000 0.432 43 Q N 3.590 123.399 119.800 0.015 0.000 2.322 43 Q HA 0.393 4.734 4.340 0.001 0.000 0.256 43 Q C -0.835 175.177 176.000 0.019 0.000 0.960 43 Q CA -0.645 55.167 55.803 0.015 0.000 0.934 43 Q CB 1.008 29.753 28.738 0.011 0.000 1.200 43 Q HN 0.479 nan 8.270 nan 0.000 0.435 44 V N 0.782 120.706 119.914 0.017 0.000 3.158 44 V HA 0.745 4.866 4.120 0.001 0.000 0.311 44 V C -0.848 175.241 176.094 -0.008 0.000 1.181 44 V CA -0.950 61.365 62.300 0.026 0.000 1.054 44 V CB 2.002 33.863 31.823 0.063 0.000 1.085 44 V HN 0.440 nan 8.190 nan 0.000 0.446 45 V N 2.027 121.941 119.914 0.001 0.000 2.417 45 V HA 0.597 4.718 4.120 0.001 0.000 0.291 45 V C -0.412 175.617 176.094 -0.109 0.000 1.024 45 V CA -0.240 62.042 62.300 -0.030 0.000 0.861 45 V CB 1.285 33.116 31.823 0.012 0.000 0.985 45 V HN 0.745 nan 8.190 nan 0.000 0.436 46 I N 3.728 124.186 120.570 -0.188 0.000 2.468 46 I HA 0.411 4.581 4.170 0.001 0.000 0.284 46 I C -0.387 175.651 176.117 -0.131 0.000 1.038 46 I CA -0.569 60.544 61.300 -0.310 0.000 1.083 46 I CB 1.775 39.416 38.000 -0.599 0.000 1.223 46 I HN 0.612 nan 8.210 nan 0.000 0.443 47 D N 5.180 125.547 120.400 -0.054 0.000 2.701 47 D HA -0.212 4.429 4.640 0.001 0.000 0.235 47 D C 1.172 177.466 176.300 -0.010 0.000 1.155 47 D CA 1.571 55.562 54.000 -0.015 0.000 0.649 47 D CB -0.929 39.860 40.800 -0.018 0.000 1.050 47 D HN 1.183 nan 8.370 nan 0.000 0.425 48 G N 0.123 108.919 108.800 -0.007 0.000 2.176 48 G HA2 -0.360 3.601 3.960 0.001 0.000 0.253 48 G HA3 -0.360 3.601 3.960 0.001 0.000 0.253 48 G C 0.071 174.970 174.900 -0.000 0.000 0.979 48 G CA 0.506 45.606 45.100 0.001 0.000 0.641 48 G HN 0.604 nan 8.290 nan 0.000 0.530 49 E N 1.374 121.569 120.200 -0.008 0.000 2.115 49 E HA 0.506 4.857 4.350 0.001 0.000 0.282 49 E C -0.086 176.515 176.600 0.003 0.000 0.987 49 E CA -0.314 56.090 56.400 0.007 0.000 0.797 49 E CB 0.481 30.199 29.700 0.030 0.000 1.086 49 E HN 0.120 nan 8.360 nan 0.000 0.397 50 T N 4.181 118.740 114.554 0.008 0.000 2.851 50 T HA 0.296 4.647 4.350 0.001 0.000 0.298 50 T C -0.121 174.591 174.700 0.020 0.000 0.977 50 T CA -0.388 61.717 62.100 0.008 0.000 1.126 50 T CB -0.114 68.757 68.868 0.005 0.000 0.916 50 T HN 0.649 nan 8.240 nan 0.000 0.529 51 C N 2.676 121.992 119.300 0.027 0.000 3.332 51 C HA 0.791 5.252 4.460 0.001 0.000 0.329 51 C C -1.338 173.675 174.990 0.038 0.000 1.434 51 C CA -1.319 57.728 59.018 0.048 0.000 1.314 51 C CB 0.222 28.073 27.740 0.185 0.000 1.664 51 C HN 0.788 nan 8.230 nan 0.000 0.457 52 L N 1.570 122.812 121.223 0.032 0.000 2.329 52 L HA 0.630 4.970 4.340 0.001 0.000 0.279 52 L C -0.606 176.306 176.870 0.070 0.000 1.014 52 L CA -0.612 54.245 54.840 0.028 0.000 0.814 52 L CB 1.593 43.651 42.059 -0.003 0.000 1.257 52 L HN 0.625 nan 8.230 nan 0.000 0.424 53 L N 2.761 124.017 121.223 0.056 0.000 2.307 53 L HA 0.442 4.782 4.340 0.001 0.000 0.282 53 L C -0.466 176.427 176.870 0.039 0.000 1.051 53 L CA -0.349 54.527 54.840 0.060 0.000 0.804 53 L CB 1.507 43.572 42.059 0.009 0.000 1.197 53 L HN 0.534 nan 8.230 nan 0.000 0.431 54 D N 4.919 125.346 120.400 0.046 0.000 2.440 54 D HA 0.421 5.061 4.640 0.001 0.000 0.252 54 D C -0.946 175.382 176.300 0.048 0.000 1.180 54 D CA -0.261 53.763 54.000 0.040 0.000 0.894 54 D CB 1.162 41.976 40.800 0.023 0.000 1.111 54 D HN 0.325 nan 8.370 nan 0.000 0.544 55 I N 3.519 124.133 120.570 0.073 0.000 2.406 55 I HA 0.269 4.439 4.170 0.001 0.000 0.290 55 I C -0.474 175.722 176.117 0.132 0.000 0.999 55 I CA -1.111 60.241 61.300 0.087 0.000 1.124 55 I CB 2.162 40.189 38.000 0.045 0.000 1.289 55 I HN 0.196 nan 8.210 nan 0.000 0.441 56 L N 6.279 127.558 121.223 0.093 0.000 2.262 56 L HA 0.358 4.699 4.340 0.001 0.000 0.288 56 L C -0.399 176.534 176.870 0.105 0.000 1.035 56 L CA -0.062 54.840 54.840 0.104 0.000 0.820 56 L CB 0.880 42.989 42.059 0.084 0.000 1.204 56 L HN 0.471 nan 8.230 nan 0.000 0.424 57 D N 3.286 123.771 120.400 0.142 0.000 2.441 57 D HA 0.181 4.822 4.640 0.001 0.000 0.221 57 D C 0.050 176.383 176.300 0.055 0.000 1.156 57 D CA -0.221 53.849 54.000 0.117 0.000 0.896 57 D CB 0.586 41.497 40.800 0.185 0.000 1.028 57 D HN 0.604 nan 8.370 nan 0.000 0.509 58 T N 0.778 115.352 114.554 0.033 0.000 2.898 58 T HA 0.527 4.877 4.350 0.001 0.000 0.301 58 T C 0.682 175.380 174.700 -0.003 0.000 1.049 58 T CA -0.792 61.307 62.100 -0.002 0.000 1.095 58 T CB 1.213 70.106 68.868 0.041 0.000 0.976 58 T HN 0.436 nan 8.240 nan 0.000 0.539 59 A N 1.408 124.209 122.820 -0.031 0.000 2.498 59 A HA 0.533 4.853 4.320 0.001 0.000 0.239 59 A C 1.055 178.665 177.584 0.043 0.000 1.068 59 A CA -0.223 51.810 52.037 -0.006 0.000 0.766 59 A CB -0.436 18.544 19.000 -0.033 0.000 1.003 59 A HN 1.308 nan 8.150 nan 0.000 0.497 60 G N 2.173 111.006 108.800 0.055 0.000 2.977 60 G HA2 0.450 4.410 3.960 0.001 0.000 0.306 60 G HA3 0.450 4.410 3.960 0.001 0.000 0.306 60 G C 0.072 175.032 174.900 0.100 0.000 0.885 60 G CA -0.348 44.812 45.100 0.101 0.000 1.649 60 G HN 0.809 nan 8.290 nan 0.000 0.514 61 Q N 0.275 120.142 119.800 0.110 0.000 2.249 61 Q HA 0.309 4.649 4.340 0.001 0.000 0.226 61 Q C 0.696 176.747 176.000 0.086 0.000 0.983 61 Q CA -0.434 55.416 55.803 0.077 0.000 0.930 61 Q CB 1.339 30.109 28.738 0.053 0.000 1.193 61 Q HN 0.742 nan 8.270 nan 0.000 0.508 62 E N -0.569 119.664 120.200 0.056 0.000 2.562 62 E HA 0.176 4.526 4.350 0.001 0.000 0.214 62 E C -0.517 176.104 176.600 0.035 0.000 0.979 62 E CA 0.014 56.441 56.400 0.045 0.000 1.002 62 E CB 0.685 30.410 29.700 0.041 0.000 1.048 62 E HN 0.422 nan 8.360 nan 0.000 0.488 63 E N 1.173 121.397 120.200 0.040 0.000 2.176 63 E HA 0.185 4.535 4.350 0.001 0.000 0.267 63 E C -1.494 175.143 176.600 0.062 0.000 0.893 63 E CA -0.928 55.501 56.400 0.048 0.000 0.761 63 E CB 1.523 31.240 29.700 0.028 0.000 1.133 63 E HN 0.143 nan 8.360 nan 0.000 0.409 64 Y N 2.984 123.277 120.300 -0.012 0.000 2.385 64 Y HA 0.221 4.771 4.550 0.001 0.000 0.346 64 Y C -0.092 175.818 175.900 0.017 0.000 1.270 64 Y CA 0.307 58.405 58.100 -0.003 0.000 1.472 64 Y CB 0.720 39.167 38.460 -0.022 0.000 1.354 64 Y HN 0.485 nan 8.280 nan 0.000 0.611 65 S N 1.779 116.685 115.700 -1.324 0.000 2.597 65 S HA 0.566 5.037 4.470 0.001 0.000 0.274 65 S C -0.036 174.041 174.600 -0.871 0.000 1.132 65 S CA -0.576 57.111 58.200 -0.854 0.000 0.835 65 S CB 0.596 63.614 63.200 -0.303 0.000 1.092 65 S HN 1.261 nan 8.310 nan 0.000 0.457 66 A N 1.721 124.326 122.820 -0.358 0.000 1.892 66 A HA -0.084 4.237 4.320 0.001 0.000 0.218 66 A C 2.150 179.689 177.584 -0.075 0.000 1.188 66 A CA 2.378 54.343 52.037 -0.121 0.000 0.631 66 A CB -1.075 17.918 19.000 -0.012 0.000 0.822 66 A HN 1.212 nan 8.150 nan 0.000 0.447 67 M N -0.534 119.033 119.600 -0.056 0.000 2.080 67 M HA -0.192 4.288 4.480 0.001 0.000 0.260 67 M C 2.071 178.459 176.300 0.146 0.000 1.068 67 M CA 2.413 57.745 55.300 0.053 0.000 1.109 67 M CB -0.326 32.315 32.600 0.069 0.000 1.342 67 M HN 0.366 nan 8.290 nan 0.000 0.405 68 R N 0.834 121.348 120.500 0.024 0.000 2.083 68 R HA -0.192 4.149 4.340 0.001 0.000 0.237 68 R C 1.952 178.334 176.300 0.137 0.000 1.137 68 R CA 2.395 58.535 56.100 0.067 0.000 0.951 68 R CB -1.554 28.715 30.300 -0.051 0.000 0.851 68 R HN 0.637 nan 8.270 nan 0.000 0.434 69 D N 0.055 120.486 120.400 0.051 0.000 2.133 69 D HA -0.227 4.413 4.640 0.001 0.000 0.192 69 D C 1.625 178.006 176.300 0.136 0.000 1.001 69 D CA 1.734 55.817 54.000 0.139 0.000 0.844 69 D CB -0.073 40.819 40.800 0.154 0.000 0.944 69 D HN 0.488 nan 8.370 nan 0.000 0.447 70 Q N -1.198 118.658 119.800 0.094 0.000 2.096 70 Q HA -0.198 4.143 4.340 0.001 0.000 0.204 70 Q C 2.282 178.283 176.000 0.002 0.000 0.982 70 Q CA 1.566 57.383 55.803 0.022 0.000 0.850 70 Q CB -0.229 28.482 28.738 -0.045 0.000 0.901 70 Q HN 0.495 nan 8.270 nan 0.000 0.422 71 Y N -0.355 119.973 120.300 0.046 0.000 2.133 71 Y HA -0.153 4.398 4.550 0.001 0.000 0.287 71 Y C 2.239 178.194 175.900 0.092 0.000 1.134 71 Y CA 1.164 59.297 58.100 0.056 0.000 1.133 71 Y CB -0.068 38.422 38.460 0.050 0.000 0.987 71 Y HN 0.074 nan 8.280 nan 0.000 0.502 72 M N 0.038 119.820 119.600 0.304 0.000 2.296 72 M HA -0.182 4.299 4.480 0.001 0.000 0.265 72 M C 2.077 178.574 176.300 0.328 0.000 1.064 72 M CA 1.485 56.990 55.300 0.341 0.000 1.109 72 M CB -0.088 32.742 32.600 0.383 0.000 1.396 72 M HN 0.245 nan 8.290 nan 0.000 0.430 73 R N -0.611 120.022 120.500 0.220 0.000 2.236 73 R HA -0.028 4.313 4.340 0.001 0.000 0.208 73 R C 1.729 178.121 176.300 0.154 0.000 1.036 73 R CA 1.623 57.836 56.100 0.188 0.000 1.001 73 R CB -1.173 29.201 30.300 0.122 0.000 0.896 73 R HN 0.346 nan 8.270 nan 0.000 0.464 74 T N -1.754 112.871 114.554 0.119 0.000 2.915 74 T HA 0.019 4.369 4.350 0.001 0.000 0.269 74 T C 1.191 175.928 174.700 0.062 0.000 1.071 74 T CA 0.505 62.648 62.100 0.072 0.000 1.132 74 T CB -0.361 68.533 68.868 0.043 0.000 0.878 74 T HN 0.355 nan 8.240 nan 0.000 0.479 75 G N 0.110 108.949 108.800 0.066 0.000 2.483 75 G HA2 0.359 4.320 3.960 0.001 0.000 0.248 75 G HA3 0.359 4.320 3.960 0.001 0.000 0.248 75 G C 0.255 175.160 174.900 0.008 0.000 1.248 75 G CA -0.502 44.541 45.100 -0.095 0.000 0.838 75 G HN 0.446 nan 8.290 nan 0.000 0.566 76 E N 0.539 120.716 120.200 -0.039 0.000 2.162 76 E HA 0.162 4.513 4.350 0.001 0.000 0.193 76 E C 1.271 177.926 176.600 0.092 0.000 0.953 76 E CA 0.470 56.910 56.400 0.067 0.000 0.849 76 E CB 0.539 30.285 29.700 0.077 0.000 0.810 76 E HN 0.537 nan 8.360 nan 0.000 0.470 77 G N 0.144 108.909 108.800 -0.058 0.000 2.571 77 G HA2 0.554 4.514 3.960 0.001 0.000 0.304 77 G HA3 0.554 4.514 3.960 0.001 0.000 0.304 77 G C -1.438 173.334 174.900 -0.213 0.000 1.314 77 G CA -0.603 44.505 45.100 0.014 0.000 0.975 77 G HN -0.042 nan 8.290 nan 0.000 0.485 78 F N 0.598 120.561 119.950 0.021 0.000 2.493 78 F HA 0.446 4.974 4.527 0.001 0.000 0.329 78 F C -0.114 175.682 175.800 -0.007 0.000 1.126 78 F CA -0.801 57.211 58.000 0.021 0.000 0.937 78 F CB 2.581 41.596 39.000 0.024 0.000 1.146 78 F HN 0.287 nan 8.300 nan 0.000 0.442 79 L N 4.481 125.741 121.223 0.062 0.000 2.255 79 L HA 0.448 4.788 4.340 0.001 0.000 0.289 79 L C -0.917 175.948 176.870 -0.008 0.000 1.046 79 L CA -0.063 54.753 54.840 -0.040 0.000 0.816 79 L CB 0.156 42.078 42.059 -0.227 0.000 1.197 79 L HN 0.696 nan 8.230 nan 0.000 0.427 80 C N 5.171 124.489 119.300 0.031 0.000 2.203 80 C HA 0.533 4.994 4.460 0.001 0.000 0.325 80 C C 0.230 175.251 174.990 0.052 0.000 1.156 80 C CA -1.063 57.977 59.018 0.036 0.000 1.597 80 C CB -0.263 27.548 27.740 0.117 0.000 2.148 80 C HN 0.509 nan 8.230 nan 0.000 0.472 81 V N 4.812 124.710 119.914 -0.026 0.000 2.483 81 V HA 0.670 4.791 4.120 0.001 0.000 0.295 81 V C -0.088 176.066 176.094 0.100 0.000 1.035 81 V CA -0.309 61.971 62.300 -0.032 0.000 0.896 81 V CB 1.115 32.872 31.823 -0.109 0.000 0.986 81 V HN 0.774 nan 8.190 nan 0.000 0.447 82 F N 2.057 122.038 119.950 0.052 0.000 2.654 82 F HA 0.990 5.518 4.527 0.001 0.000 0.334 82 F C -0.095 175.744 175.800 0.065 0.000 1.078 82 F CA -1.386 56.670 58.000 0.094 0.000 0.986 82 F CB 1.579 40.699 39.000 0.200 0.000 1.362 82 F HN 0.551 nan 8.300 nan 0.000 0.498 83 A N 1.503 124.391 122.820 0.113 0.000 2.317 83 A HA 0.576 4.896 4.320 0.001 0.000 0.327 83 A C 0.623 178.294 177.584 0.146 0.000 1.178 83 A CA -0.703 51.324 52.037 -0.016 0.000 0.817 83 A CB 0.430 19.454 19.000 0.040 0.000 1.189 83 A HN 1.101 nan 8.150 nan 0.000 0.489 84 I N 0.107 120.683 120.570 0.011 0.000 3.334 84 I HA -0.022 4.149 4.170 0.001 0.000 0.282 84 I C 0.866 177.039 176.117 0.093 0.000 1.313 84 I CA 1.167 62.548 61.300 0.136 0.000 1.396 84 I CB -0.315 37.709 38.000 0.040 0.000 1.054 84 I HN 0.579 nan 8.210 nan 0.000 0.495 85 N N 0.648 119.393 118.700 0.076 0.000 2.204 85 N HA 0.028 4.768 4.740 0.001 0.000 0.219 85 N C -0.209 175.348 175.510 0.078 0.000 1.151 85 N CA -0.146 52.937 53.050 0.056 0.000 0.867 85 N CB -0.254 38.253 38.487 0.033 0.000 1.043 85 N HN 0.293 nan 8.380 nan 0.000 0.516 86 N N 0.337 119.112 118.700 0.126 0.000 2.682 86 N HA 0.218 4.959 4.740 0.001 0.000 0.252 86 N C -0.077 175.537 175.510 0.174 0.000 1.081 86 N CA -0.112 53.020 53.050 0.138 0.000 0.844 86 N CB 1.166 39.741 38.487 0.148 0.000 1.167 86 N HN -0.099 nan 8.380 nan 0.000 0.523 87 T N 1.542 116.175 114.554 0.132 0.000 2.777 87 T HA -0.144 4.207 4.350 0.001 0.000 0.266 87 T C 1.591 176.394 174.700 0.173 0.000 1.040 87 T CA 1.256 63.446 62.100 0.150 0.000 1.141 87 T CB 0.103 69.034 68.868 0.105 0.000 0.868 87 T HN 0.393 nan 8.240 nan 0.000 0.444 88 K N 2.087 122.566 120.400 0.132 0.000 2.074 88 K HA -0.120 4.200 4.320 0.001 0.000 0.209 88 K C 2.428 179.117 176.600 0.148 0.000 1.048 88 K CA 2.003 58.360 56.287 0.117 0.000 0.926 88 K CB -0.705 31.851 32.500 0.095 0.000 0.713 88 K HN 0.416 nan 8.250 nan 0.000 0.444 89 S N -0.689 115.130 115.700 0.197 0.000 2.399 89 S HA -0.162 4.308 4.470 0.001 0.000 0.231 89 S C 2.068 176.835 174.600 0.280 0.000 1.022 89 S CA 0.974 59.328 58.200 0.257 0.000 0.983 89 S CB -0.784 62.588 63.200 0.288 0.000 0.803 89 S HN 0.434 nan 8.310 nan 0.000 0.480 90 F N 2.163 122.121 119.950 0.013 0.000 2.206 90 F HA 0.071 4.598 4.527 0.001 0.000 0.298 90 F C 2.340 178.020 175.800 -0.200 0.000 1.090 90 F CA 1.355 59.166 58.000 -0.314 0.000 1.323 90 F CB -0.048 38.654 39.000 -0.497 0.000 1.028 90 F HN 0.210 nan 8.300 nan 0.000 0.492 91 E N 0.003 120.133 120.200 -0.116 0.000 2.150 91 E HA -0.203 4.148 4.350 0.001 0.000 0.193 91 E C 1.536 178.100 176.600 -0.060 0.000 0.985 91 E CA 1.181 57.498 56.400 -0.137 0.000 0.814 91 E CB -0.168 29.534 29.700 0.004 0.000 0.752 91 E HN 0.403 nan 8.360 nan 0.000 0.466 92 D N 0.750 121.163 120.400 0.022 0.000 2.263 92 D HA -0.126 4.514 4.640 0.001 0.000 0.208 92 D C 1.789 178.170 176.300 0.134 0.000 0.971 92 D CA 0.531 54.577 54.000 0.077 0.000 0.867 92 D CB -0.041 40.878 40.800 0.199 0.000 0.929 92 D HN 0.152 nan 8.370 nan 0.000 0.492 93 I N 0.721 121.333 120.570 0.070 0.000 2.248 93 I HA -0.290 3.881 4.170 0.001 0.000 0.248 93 I C 1.937 178.100 176.117 0.077 0.000 1.107 93 I CA 1.442 62.810 61.300 0.113 0.000 1.373 93 I CB -1.039 36.919 38.000 -0.070 0.000 1.055 93 I HN 0.208 nan 8.210 nan 0.000 0.418 94 H N 0.397 119.492 119.070 0.041 0.000 2.352 94 H HA -0.188 4.369 4.556 0.001 0.000 0.299 94 H C 2.361 177.669 175.328 -0.033 0.000 1.097 94 H CA 1.512 57.582 56.048 0.036 0.000 1.311 94 H CB -0.070 29.683 29.762 -0.014 0.000 1.377 94 H HN 0.426 nan 8.280 nan 0.000 0.504 95 Q N -0.474 119.354 119.800 0.047 0.000 2.119 95 Q HA -0.150 4.190 4.340 0.001 0.000 0.201 95 Q C 1.584 177.501 176.000 -0.138 0.000 0.972 95 Q CA 1.250 56.995 55.803 -0.098 0.000 0.847 95 Q CB -0.007 28.614 28.738 -0.195 0.000 0.903 95 Q HN 0.553 nan 8.270 nan 0.000 0.433 96 Y N 0.511 120.819 120.300 0.013 0.000 2.114 96 Y HA -0.230 4.321 4.550 0.001 0.000 0.284 96 Y C 2.520 178.382 175.900 -0.063 0.000 1.143 96 Y CA 1.526 59.628 58.100 0.002 0.000 1.135 96 Y CB -0.362 38.123 38.460 0.042 0.000 0.980 96 Y HN 0.037 nan 8.280 nan 0.000 0.499 97 R N 0.767 121.316 120.500 0.082 0.000 2.112 97 R HA -0.275 4.065 4.340 0.001 0.000 0.242 97 R C 1.960 178.186 176.300 -0.124 0.000 1.137 97 R CA 2.447 58.495 56.100 -0.087 0.000 0.944 97 R CB -0.336 29.812 30.300 -0.254 0.000 0.857 97 R HN 0.447 nan 8.270 nan 0.000 0.435 98 E N -0.132 120.007 120.200 -0.101 0.000 2.077 98 E HA -0.281 4.070 4.350 0.001 0.000 0.193 98 E C 2.137 178.663 176.600 -0.124 0.000 0.989 98 E CA 1.583 57.912 56.400 -0.117 0.000 0.800 98 E CB -0.110 29.526 29.700 -0.106 0.000 0.746 98 E HN 0.490 nan 8.360 nan 0.000 0.452 99 Q N 0.733 120.469 119.800 -0.106 0.000 2.084 99 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 99 Q C 2.138 178.083 176.000 -0.092 0.000 0.978 99 Q CA 1.331 57.079 55.803 -0.092 0.000 0.844 99 Q CB -0.045 28.683 28.738 -0.017 0.000 0.898 99 Q HN 0.297 nan 8.270 nan 0.000 0.426 100 I N 0.482 120.960 120.570 -0.153 0.000 2.252 100 I HA -0.280 3.891 4.170 0.001 0.000 0.245 100 I C 2.319 178.271 176.117 -0.276 0.000 1.102 100 I CA 1.285 62.371 61.300 -0.357 0.000 1.385 100 I CB -0.163 37.468 38.000 -0.614 0.000 1.064 100 I HN 0.142 nan 8.210 nan 0.000 0.414 101 K N 0.499 120.780 120.400 -0.198 0.000 2.057 101 K HA -0.150 4.170 4.320 0.001 0.000 0.207 101 K C 2.286 178.825 176.600 -0.101 0.000 1.049 101 K CA 1.352 57.554 56.287 -0.141 0.000 0.931 101 K CB -0.151 32.274 32.500 -0.126 0.000 0.714 101 K HN 0.259 nan 8.250 nan 0.000 0.440 102 R N 0.375 120.815 120.500 -0.100 0.000 2.075 102 R HA -0.075 4.265 4.340 0.001 0.000 0.232 102 R C 2.332 178.608 176.300 -0.040 0.000 1.126 102 R CA 1.106 57.161 56.100 -0.075 0.000 0.963 102 R CB -0.466 29.771 30.300 -0.105 0.000 0.858 102 R HN -0.014 nan 8.270 nan 0.000 0.435 103 V N 1.575 121.471 119.914 -0.030 0.000 2.343 103 V HA -0.217 3.903 4.120 0.001 0.000 0.247 103 V C 1.814 177.923 176.094 0.025 0.000 1.051 103 V CA 1.645 63.962 62.300 0.028 0.000 1.036 103 V CB -0.244 31.617 31.823 0.062 0.000 0.654 103 V HN 0.224 nan 8.190 nan 0.000 0.451 104 K N -0.615 119.778 120.400 -0.012 0.000 2.404 104 K HA 0.072 4.392 4.320 0.001 0.000 0.194 104 K C 0.595 177.201 176.600 0.010 0.000 1.023 104 K CA 0.189 56.487 56.287 0.018 0.000 1.094 104 K CB -0.425 32.080 32.500 0.008 0.000 0.841 104 K HN 0.469 nan 8.250 nan 0.000 0.523 105 D N 1.401 121.798 120.400 -0.006 0.000 2.697 105 D HA -0.167 4.474 4.640 0.001 0.000 0.235 105 D C -0.955 175.343 176.300 -0.004 0.000 1.167 105 D CA 0.755 54.752 54.000 -0.006 0.000 0.656 105 D CB -0.884 39.919 40.800 0.006 0.000 1.025 105 D HN 0.208 nan 8.370 nan 0.000 0.419 106 S N -0.482 115.209 115.700 -0.014 0.000 2.570 106 S HA 0.452 4.922 4.470 0.001 0.000 0.270 106 S C 0.443 175.032 174.600 -0.018 0.000 1.149 106 S CA -0.009 58.189 58.200 -0.004 0.000 0.837 106 S CB 1.596 64.805 63.200 0.015 0.000 1.124 106 S HN 0.110 nan 8.310 nan 0.000 0.465 107 D N 0.803 121.201 120.400 -0.004 0.000 2.346 107 D HA 0.089 4.730 4.640 0.001 0.000 0.206 107 D C -0.296 176.007 176.300 0.005 0.000 1.001 107 D CA 0.282 54.276 54.000 -0.010 0.000 0.871 107 D CB 0.086 40.885 40.800 -0.001 0.000 0.943 107 D HN 0.410 nan 8.370 nan 0.000 0.518 108 D N 0.698 121.120 120.400 0.036 0.000 2.358 108 D HA 0.270 4.911 4.640 0.001 0.000 0.253 108 D C -1.392 174.946 176.300 0.063 0.000 1.288 108 D CA -0.518 53.535 54.000 0.089 0.000 0.950 108 D CB 1.642 42.544 40.800 0.169 0.000 1.197 108 D HN -0.223 nan 8.370 nan 0.000 0.550 109 V N 4.414 124.312 119.914 -0.026 0.000 2.513 109 V HA 0.490 4.610 4.120 0.001 0.000 0.299 109 V C -2.025 173.962 176.094 -0.178 0.000 1.035 109 V CA -1.896 60.365 62.300 -0.065 0.000 0.889 109 V CB 1.928 33.717 31.823 -0.057 0.000 0.988 109 V HN 0.400 nan 8.190 nan 0.000 0.440 110 P HA 0.266 nan 4.420 nan 0.000 0.263 110 P C -0.623 176.672 177.300 -0.007 0.000 1.195 110 P CA 0.307 63.214 63.100 -0.321 0.000 0.762 110 P CB 0.281 31.863 31.700 -0.197 0.000 0.799 111 M N 3.019 122.623 119.600 0.007 0.000 2.414 111 M HA 0.462 4.943 4.480 0.001 0.000 0.287 111 M C -2.078 174.281 176.300 0.098 0.000 1.181 111 M CA -0.683 54.673 55.300 0.094 0.000 0.933 111 M CB 1.952 34.601 32.600 0.081 0.000 1.732 111 M HN -0.034 nan 8.290 nan 0.000 0.486 112 V N 3.575 123.550 119.914 0.102 0.000 2.925 112 V HA 0.593 4.713 4.120 0.001 0.000 0.311 112 V C -1.416 174.751 176.094 0.121 0.000 1.104 112 V CA -0.845 61.513 62.300 0.098 0.000 0.954 112 V CB 2.194 34.036 31.823 0.031 0.000 1.022 112 V HN 0.784 nan 8.190 nan 0.000 0.427 113 L N 4.630 125.969 121.223 0.193 0.000 2.289 113 L HA 0.750 5.091 4.340 0.001 0.000 0.285 113 L C -0.574 176.417 176.870 0.202 0.000 1.049 113 L CA 0.101 55.114 54.840 0.287 0.000 0.804 113 L CB 1.610 43.933 42.059 0.440 0.000 1.195 113 L HN 0.456 nan 8.230 nan 0.000 0.428 114 V N 4.167 124.141 119.914 0.100 0.000 2.448 114 V HA 0.681 4.802 4.120 0.001 0.000 0.295 114 V C 0.445 176.322 176.094 -0.362 0.000 1.025 114 V CA -0.483 61.722 62.300 -0.158 0.000 0.859 114 V CB 1.474 33.157 31.823 -0.234 0.000 0.988 114 V HN 0.907 nan 8.190 nan 0.000 0.431 115 G N 2.732 111.202 108.800 -0.551 0.000 2.468 115 G HA2 0.442 4.403 3.960 0.001 0.000 0.320 115 G HA3 0.442 4.403 3.960 0.001 0.000 0.320 115 G C -0.504 174.039 174.900 -0.595 0.000 1.137 115 G CA -0.371 44.089 45.100 -1.067 0.000 0.984 115 G HN 0.624 nan 8.290 nan 0.000 0.462 116 N N 1.219 119.595 118.700 -0.539 0.000 2.458 116 N HA 0.357 5.098 4.740 0.001 0.000 0.271 116 N C 0.519 175.906 175.510 -0.206 0.000 1.210 116 N CA -0.514 52.360 53.050 -0.294 0.000 0.978 116 N CB 0.550 38.906 38.487 -0.219 0.000 1.206 116 N HN 0.496 nan 8.380 nan 0.000 0.536 117 K N -0.968 119.350 120.400 -0.136 0.000 3.218 117 K HA -0.144 4.176 4.320 0.001 0.000 0.276 117 K C 0.288 176.828 176.600 -0.101 0.000 1.173 117 K CA 0.738 56.967 56.287 -0.096 0.000 0.812 117 K CB -2.472 29.996 32.500 -0.053 0.000 1.275 117 K HN 0.634 nan 8.250 nan 0.000 0.504 118 S N 0.077 115.705 115.700 -0.120 0.000 2.507 118 S HA -0.145 4.325 4.470 0.001 0.000 0.235 118 S C 1.481 176.028 174.600 -0.089 0.000 0.988 118 S CA 1.138 59.276 58.200 -0.103 0.000 0.944 118 S CB -0.112 63.018 63.200 -0.116 0.000 0.762 118 S HN 0.491 nan 8.310 nan 0.000 0.526 119 D N 1.567 121.906 120.400 -0.101 0.000 2.224 119 D HA -0.052 4.589 4.640 0.001 0.000 0.205 119 D C 0.725 176.983 176.300 -0.071 0.000 0.965 119 D CA 0.282 54.224 54.000 -0.096 0.000 0.852 119 D CB -0.393 40.328 40.800 -0.132 0.000 0.947 119 D HN 0.415 nan 8.370 nan 0.000 0.494 120 L N 1.137 122.323 121.223 -0.062 0.000 2.380 120 L HA 0.414 4.755 4.340 0.001 0.000 0.273 120 L C 0.873 177.724 176.870 -0.031 0.000 1.138 120 L CA -0.719 54.097 54.840 -0.040 0.000 0.832 120 L CB 1.297 43.340 42.059 -0.027 0.000 1.124 120 L HN 0.007 nan 8.230 nan 0.000 0.454 121 A N 3.219 126.025 122.820 -0.023 0.000 2.257 121 A HA 0.696 5.017 4.320 0.001 0.000 0.290 121 A C 0.845 178.422 177.584 -0.011 0.000 1.201 121 A CA 0.128 52.154 52.037 -0.018 0.000 0.863 121 A CB 0.377 19.367 19.000 -0.017 0.000 1.256 121 A HN 1.250 nan 8.150 nan 0.000 0.506 122 A N -0.240 122.574 122.820 -0.009 0.000 2.610 122 A HA -0.140 4.181 4.320 0.001 0.000 0.299 122 A C 0.630 178.212 177.584 -0.003 0.000 1.487 122 A CA 1.231 53.265 52.037 -0.005 0.000 0.743 122 A CB -2.064 16.934 19.000 -0.002 0.000 1.070 122 A HN 1.445 nan 8.150 nan 0.000 0.439 123 R N -0.572 119.924 120.500 -0.006 0.000 2.756 123 R HA 0.348 4.689 4.340 0.001 0.000 0.264 123 R C 0.916 177.213 176.300 -0.005 0.000 1.026 123 R CA 0.614 56.712 56.100 -0.003 0.000 1.121 123 R CB -0.064 30.232 30.300 -0.007 0.000 0.999 123 R HN 0.973 nan 8.270 nan 0.000 0.449 124 T N -2.255 112.298 114.554 -0.001 0.000 3.054 124 T HA 0.193 4.544 4.350 0.001 0.000 0.255 124 T C 0.191 174.863 174.700 -0.047 0.000 1.035 124 T CA -0.396 61.699 62.100 -0.007 0.000 0.941 124 T CB 0.452 69.330 68.868 0.016 0.000 1.026 124 T HN 0.278 nan 8.240 nan 0.000 0.533 125 V N 2.710 122.575 119.914 -0.083 0.000 2.409 125 V HA 0.423 4.543 4.120 0.001 0.000 0.290 125 V C -0.550 175.444 176.094 -0.168 0.000 1.017 125 V CA -1.116 61.044 62.300 -0.234 0.000 0.841 125 V CB 1.683 33.241 31.823 -0.442 0.000 1.003 125 V HN 0.303 nan 8.190 nan 0.000 0.426 126 E N 1.879 121.983 120.200 -0.161 0.000 2.373 126 E HA 0.154 4.504 4.350 0.001 0.000 0.267 126 E C 1.234 177.773 176.600 -0.100 0.000 1.032 126 E CA 0.051 56.394 56.400 -0.095 0.000 0.889 126 E CB 1.531 31.189 29.700 -0.070 0.000 0.984 126 E HN 0.588 nan 8.360 nan 0.000 0.425 127 S N 2.640 118.327 115.700 -0.023 0.000 2.359 127 S HA -0.246 4.225 4.470 0.001 0.000 0.224 127 S C 1.819 176.389 174.600 -0.050 0.000 1.035 127 S CA 1.853 60.073 58.200 0.034 0.000 1.018 127 S CB -0.039 63.219 63.200 0.098 0.000 0.876 127 S HN 0.593 nan 8.310 nan 0.000 0.448 128 R N 0.691 121.164 120.500 -0.045 0.000 2.119 128 R HA -0.201 4.139 4.340 0.001 0.000 0.246 128 R C 2.470 178.710 176.300 -0.100 0.000 1.146 128 R CA 2.231 58.298 56.100 -0.056 0.000 0.962 128 R CB -0.491 29.788 30.300 -0.035 0.000 0.863 128 R HN 0.572 nan 8.270 nan 0.000 0.442 129 Q N -0.600 119.131 119.800 -0.116 0.000 2.123 129 Q HA -0.081 4.260 4.340 0.001 0.000 0.199 129 Q C 1.997 177.931 176.000 -0.110 0.000 0.966 129 Q CA 1.355 57.103 55.803 -0.092 0.000 0.845 129 Q CB -0.084 28.616 28.738 -0.064 0.000 0.907 129 Q HN 0.513 nan 8.270 nan 0.000 0.439 130 A N 0.618 123.270 122.820 -0.280 0.000 1.902 130 A HA -0.245 4.075 4.320 0.001 0.000 0.217 130 A C 1.940 179.099 177.584 -0.707 0.000 1.181 130 A CA 1.578 53.368 52.037 -0.412 0.000 0.623 130 A CB -0.561 18.128 19.000 -0.518 0.000 0.818 130 A HN 0.504 nan 8.150 nan 0.000 0.443 131 Q N -0.476 118.898 119.800 -0.711 0.000 2.061 131 Q HA -0.217 4.123 4.340 0.001 0.000 0.204 131 Q C 1.614 177.482 176.000 -0.219 0.000 0.984 131 Q CA 1.626 57.181 55.803 -0.413 0.000 0.846 131 Q CB -0.276 28.387 28.738 -0.124 0.000 0.902 131 Q HN 0.575 nan 8.270 nan 0.000 0.421 132 D N 0.396 120.692 120.400 -0.173 0.000 2.144 132 D HA -0.143 4.498 4.640 0.001 0.000 0.199 132 D C 1.770 177.969 176.300 -0.168 0.000 0.984 132 D CA 0.611 54.540 54.000 -0.118 0.000 0.834 132 D CB -0.188 40.564 40.800 -0.080 0.000 0.955 132 D HN 0.071 nan 8.370 nan 0.000 0.465 133 L N 1.110 122.191 121.223 -0.238 0.000 1.970 133 L HA -0.167 4.173 4.340 0.001 0.000 0.212 133 L C 2.177 178.723 176.870 -0.540 0.000 1.071 133 L CA 2.247 56.830 54.840 -0.429 0.000 0.751 133 L CB -1.074 40.700 42.059 -0.475 0.000 0.889 133 L HN 0.015 nan 8.230 nan 0.000 0.432 134 A N -0.504 122.119 122.820 -0.330 0.000 1.927 134 A HA -0.327 3.994 4.320 0.001 0.000 0.220 134 A C 2.580 180.163 177.584 -0.002 0.000 1.185 134 A CA 2.324 54.303 52.037 -0.096 0.000 0.639 134 A CB -0.787 18.246 19.000 0.054 0.000 0.820 134 A HN 0.564 nan 8.150 nan 0.000 0.451 135 R N -0.052 120.428 120.500 -0.034 0.000 2.075 135 R HA -0.123 4.218 4.340 0.001 0.000 0.232 135 R C 2.543 178.862 176.300 0.030 0.000 1.126 135 R CA 1.850 57.959 56.100 0.016 0.000 0.963 135 R CB -0.330 29.970 30.300 -0.001 0.000 0.858 135 R HN 0.675 nan 8.270 nan 0.000 0.435 136 S N -0.459 115.231 115.700 -0.018 0.000 2.419 136 S HA -0.148 4.323 4.470 0.001 0.000 0.233 136 S C 1.531 176.244 174.600 0.189 0.000 1.016 136 S CA 0.809 59.032 58.200 0.037 0.000 0.974 136 S CB -0.333 62.859 63.200 -0.013 0.000 0.786 136 S HN 0.392 nan 8.310 nan 0.000 0.492 137 Y N 1.778 122.093 120.300 0.026 0.000 2.523 137 Y HA 0.368 4.918 4.550 0.001 0.000 0.279 137 Y C 2.101 178.029 175.900 0.047 0.000 1.139 137 Y CA -0.800 57.321 58.100 0.034 0.000 1.296 137 Y CB -0.942 37.537 38.460 0.032 0.000 1.045 137 Y HN 0.448 nan 8.280 nan 0.000 0.538 138 G N 1.428 110.349 108.800 0.202 0.000 2.182 138 G HA2 -0.259 3.701 3.960 0.001 0.000 0.248 138 G HA3 -0.259 3.701 3.960 0.001 0.000 0.248 138 G C 0.143 175.138 174.900 0.158 0.000 1.042 138 G CA 0.466 45.653 45.100 0.145 0.000 0.775 138 G HN 0.485 nan 8.290 nan 0.000 0.501 139 I N -3.450 117.227 120.570 0.177 0.000 3.042 139 I HA 0.857 5.028 4.170 0.001 0.000 0.310 139 I C -2.566 173.648 176.117 0.162 0.000 1.117 139 I CA -3.355 58.051 61.300 0.176 0.000 1.003 139 I CB 1.970 40.091 38.000 0.202 0.000 1.228 139 I HN -0.119 nan 8.210 nan 0.000 0.443 140 P HA 0.159 nan 4.420 nan 0.000 0.272 140 P C -1.751 175.678 177.300 0.215 0.000 1.230 140 P CA 0.252 63.442 63.100 0.149 0.000 0.788 140 P CB 0.188 31.950 31.700 0.104 0.000 0.949 141 Y N 2.497 122.828 120.300 0.051 0.000 2.350 141 Y HA 0.527 5.078 4.550 0.001 0.000 0.338 141 Y C -1.224 174.689 175.900 0.022 0.000 0.961 141 Y CA -1.058 57.073 58.100 0.053 0.000 1.100 141 Y CB 0.889 39.385 38.460 0.061 0.000 1.179 141 Y HN 0.146 nan 8.280 nan 0.000 0.454 142 I N 5.481 125.763 120.570 -0.480 0.000 2.545 142 I HA 0.339 4.509 4.170 0.001 0.000 0.292 142 I C -0.443 175.224 176.117 -0.750 0.000 1.040 142 I CA -0.952 60.041 61.300 -0.513 0.000 1.068 142 I CB 1.964 39.804 38.000 -0.266 0.000 1.251 142 I HN 0.665 nan 8.210 nan 0.000 0.424 143 E N 3.516 123.348 120.200 -0.613 0.000 2.277 143 E HA 0.615 4.966 4.350 0.001 0.000 0.274 143 E C -0.404 176.025 176.600 -0.285 0.000 1.022 143 E CA -0.384 55.754 56.400 -0.436 0.000 0.853 143 E CB 1.898 31.422 29.700 -0.294 0.000 1.086 143 E HN 0.720 nan 8.360 nan 0.000 0.397 144 T N -1.380 113.022 114.554 -0.253 0.000 2.889 144 T HA 0.459 4.809 4.350 0.001 0.000 0.315 144 T C -0.888 173.712 174.700 -0.168 0.000 1.291 144 T CA -0.946 61.035 62.100 -0.199 0.000 1.028 144 T CB 1.703 70.446 68.868 -0.209 0.000 1.235 144 T HN 0.240 nan 8.240 nan 0.000 0.491 145 S N 0.149 115.764 115.700 -0.140 0.000 2.647 145 S HA 0.633 5.103 4.470 0.001 0.000 0.300 145 S C 1.273 175.804 174.600 -0.115 0.000 1.129 145 S CA -0.131 57.987 58.200 -0.137 0.000 1.029 145 S CB 0.945 64.051 63.200 -0.156 0.000 1.007 145 S HN 1.271 nan 8.310 nan 0.000 0.484 146 A N 4.997 127.779 122.820 -0.064 0.000 2.019 146 A HA -0.037 4.284 4.320 0.001 0.000 0.219 146 A C 1.999 179.517 177.584 -0.110 0.000 1.164 146 A CA 1.651 53.711 52.037 0.039 0.000 0.644 146 A CB -0.421 18.717 19.000 0.231 0.000 0.805 146 A HN 0.847 nan 8.150 nan 0.000 0.449 147 K N -0.397 119.713 120.400 -0.483 0.000 2.007 147 K HA -0.128 4.192 4.320 0.001 0.000 0.206 147 K C 2.043 178.404 176.600 -0.400 0.000 1.047 147 K CA 1.911 57.663 56.287 -0.892 0.000 0.937 147 K CB -0.281 31.692 32.500 -0.878 0.000 0.718 147 K HN 0.552 nan 8.250 nan 0.000 0.438 148 T N -2.451 111.949 114.554 -0.255 0.000 3.081 148 T HA 0.116 4.467 4.350 0.001 0.000 0.255 148 T C 0.988 175.623 174.700 -0.109 0.000 1.113 148 T CA 0.456 62.462 62.100 -0.157 0.000 1.082 148 T CB 0.035 68.823 68.868 -0.132 0.000 0.939 148 T HN 0.460 nan 8.240 nan 0.000 0.506 149 R N 0.028 120.465 120.500 -0.105 0.000 3.922 149 R HA -0.164 4.177 4.340 0.001 0.000 0.447 149 R C -0.513 175.735 176.300 -0.086 0.000 1.035 149 R CA 0.837 56.892 56.100 -0.076 0.000 1.289 149 R CB -1.950 28.316 30.300 -0.056 0.000 1.906 149 R HN 0.636 nan 8.270 nan 0.000 0.540 150 Q N -0.420 119.323 119.800 -0.096 0.000 2.286 150 Q HA 0.221 4.562 4.340 0.001 0.000 0.290 150 Q C 1.323 177.257 176.000 -0.110 0.000 1.049 150 Q CA 1.207 56.952 55.803 -0.096 0.000 0.923 150 Q CB 0.607 29.288 28.738 -0.094 0.000 1.183 150 Q HN 0.473 nan 8.270 nan 0.000 0.383 151 G N 1.311 110.044 108.800 -0.111 0.000 2.234 151 G HA2 -0.320 3.640 3.960 0.001 0.000 0.260 151 G HA3 -0.320 3.640 3.960 0.001 0.000 0.260 151 G C 0.760 175.581 174.900 -0.131 0.000 0.987 151 G CA 0.333 45.355 45.100 -0.129 0.000 0.625 151 G HN 0.502 nan 8.290 nan 0.000 0.532 152 V N 0.432 120.282 119.914 -0.106 0.000 2.453 152 V HA -0.046 4.074 4.120 0.001 0.000 0.247 152 V C 2.422 178.504 176.094 -0.020 0.000 1.048 152 V CA 2.720 64.988 62.300 -0.054 0.000 1.049 152 V CB -0.184 31.631 31.823 -0.014 0.000 0.672 152 V HN 0.584 nan 8.190 nan 0.000 0.457 153 E N 0.011 120.116 120.200 -0.158 0.000 2.072 153 E HA -0.237 4.114 4.350 0.001 0.000 0.191 153 E C 1.905 178.314 176.600 -0.318 0.000 0.985 153 E CA 1.399 57.557 56.400 -0.403 0.000 0.801 153 E CB -0.024 29.339 29.700 -0.561 0.000 0.750 153 E HN 0.582 nan 8.360 nan 0.000 0.452 154 D N 0.229 120.520 120.400 -0.181 0.000 2.123 154 D HA -0.178 4.462 4.640 0.001 0.000 0.196 154 D C 1.782 178.049 176.300 -0.056 0.000 0.992 154 D CA 1.367 55.312 54.000 -0.091 0.000 0.833 154 D CB -0.375 40.371 40.800 -0.090 0.000 0.954 154 D HN 0.262 nan 8.370 nan 0.000 0.455 155 A N 0.203 122.958 122.820 -0.109 0.000 1.858 155 A HA -0.158 4.163 4.320 0.001 0.000 0.216 155 A C 2.200 179.719 177.584 -0.109 0.000 1.190 155 A CA 1.142 53.080 52.037 -0.165 0.000 0.617 155 A CB -1.115 17.704 19.000 -0.302 0.000 0.827 155 A HN 0.185 nan 8.150 nan 0.000 0.443 156 F N -1.875 118.063 119.950 -0.021 0.000 2.146 156 F HA -0.152 4.376 4.527 0.001 0.000 0.298 156 F C 2.302 178.207 175.800 0.176 0.000 1.096 156 F CA 1.282 59.316 58.000 0.058 0.000 1.275 156 F CB -0.387 38.654 39.000 0.067 0.000 1.008 156 F HN 0.239 nan 8.300 nan 0.000 0.480 157 Y N 0.052 120.414 120.300 0.104 0.000 2.293 157 Y HA -0.148 4.402 4.550 0.001 0.000 0.291 157 Y C 2.641 178.527 175.900 -0.023 0.000 1.137 157 Y CA 0.928 59.035 58.100 0.011 0.000 1.202 157 Y CB -1.746 36.715 38.460 0.002 0.000 0.990 157 Y HN -0.006 nan 8.280 nan 0.000 0.537 158 T N 0.510 115.149 114.554 0.141 0.000 2.821 158 T HA -0.148 4.203 4.350 0.001 0.000 0.267 158 T C 2.061 176.787 174.700 0.044 0.000 1.046 158 T CA 1.092 63.232 62.100 0.066 0.000 1.139 158 T CB -0.550 68.340 68.868 0.036 0.000 0.871 158 T HN 0.155 nan 8.240 nan 0.000 0.454 159 L N 1.398 122.647 121.223 0.042 0.000 2.017 159 L HA -0.025 4.315 4.340 0.001 0.000 0.208 159 L C 2.430 179.291 176.870 -0.016 0.000 1.073 159 L CA 1.506 56.363 54.840 0.027 0.000 0.745 159 L CB -0.814 41.264 42.059 0.032 0.000 0.894 159 L HN 0.068 nan 8.230 nan 0.000 0.432 160 V N 0.104 119.969 119.914 -0.081 0.000 2.332 160 V HA -0.320 3.800 4.120 0.001 0.000 0.248 160 V C 2.716 178.661 176.094 -0.248 0.000 1.055 160 V CA 2.145 64.249 62.300 -0.327 0.000 1.038 160 V CB -0.773 30.713 31.823 -0.561 0.000 0.651 160 V HN 0.473 nan 8.190 nan 0.000 0.450 161 R N -0.269 120.161 120.500 -0.116 0.000 2.120 161 R HA -0.143 4.197 4.340 0.001 0.000 0.234 161 R C 2.278 178.603 176.300 0.042 0.000 1.123 161 R CA 1.259 57.337 56.100 -0.038 0.000 0.975 161 R CB -0.306 29.994 30.300 -0.001 0.000 0.866 161 R HN 0.541 nan 8.270 nan 0.000 0.446 162 E N 0.813 121.056 120.200 0.071 0.000 2.106 162 E HA -0.130 4.221 4.350 0.001 0.000 0.192 162 E C 2.086 178.811 176.600 0.209 0.000 0.984 162 E CA 0.929 57.434 56.400 0.175 0.000 0.806 162 E CB -0.111 29.656 29.700 0.111 0.000 0.750 162 E HN 0.395 nan 8.360 nan 0.000 0.458 163 I N 0.770 121.395 120.570 0.090 0.000 2.179 163 I HA -0.263 3.907 4.170 0.001 0.000 0.242 163 I C 2.517 178.755 176.117 0.202 0.000 1.088 163 I CA 1.075 62.458 61.300 0.139 0.000 1.357 163 I CB -0.229 37.873 38.000 0.170 0.000 1.051 163 I HN -0.004 nan 8.210 nan 0.000 0.409 164 R N 0.489 121.077 120.500 0.148 0.000 2.127 164 R HA -0.190 4.151 4.340 0.001 0.000 0.238 164 R C 1.984 178.367 176.300 0.137 0.000 1.134 164 R CA 1.253 57.450 56.100 0.161 0.000 0.975 164 R CB -0.248 30.107 30.300 0.091 0.000 0.865 164 R HN 0.510 nan 8.270 nan 0.000 0.447 165 Q N -0.948 118.941 119.800 0.149 0.000 2.360 165 Q HA 0.048 4.388 4.340 0.001 0.000 0.202 165 Q C -0.194 175.816 176.000 0.016 0.000 0.915 165 Q CA 0.219 56.068 55.803 0.077 0.000 0.943 165 Q CB 0.488 29.250 28.738 0.040 0.000 1.064 165 Q HN 0.410 nan 8.270 nan 0.000 0.511 166 H N 0.000 119.106 119.070 0.061 0.000 2.539 166 H HA 0.000 4.557 4.556 0.001 0.000 0.296 166 H CA 0.000 56.083 56.048 0.059 0.000 1.023 166 H CB 0.000 29.803 29.762 0.068 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496