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 3l8z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL 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 0.000 176.261 176.300 -0.065 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 T N 1.655 116.155 114.554 -0.090 0.000 2.870 2 T HA 0.242 4.591 4.350 -0.002 0.000 0.300 2 T C -0.481 174.053 174.700 -0.277 0.000 0.989 2 T CA -0.050 61.915 62.100 -0.224 0.000 1.139 2 T CB 0.638 69.323 68.868 -0.305 0.000 0.920 2 T HN 0.589 nan 8.240 nan 0.000 0.537 3 E N 2.283 122.292 120.200 -0.319 0.000 2.175 3 E HA 0.295 4.644 4.350 -0.002 0.000 0.278 3 E C -1.349 175.003 176.600 -0.415 0.000 0.969 3 E CA -0.707 55.552 56.400 -0.234 0.000 0.796 3 E CB 0.696 30.325 29.700 -0.119 0.000 1.104 3 E HN 0.593 nan 8.360 nan 0.000 0.395 4 Y N 2.827 123.119 120.300 -0.013 0.000 2.328 4 Y HA 0.287 4.836 4.550 -0.002 0.000 0.337 4 Y C -0.108 175.779 175.900 -0.023 0.000 0.966 4 Y CA -0.849 57.242 58.100 -0.016 0.000 1.136 4 Y CB 1.552 40.006 38.460 -0.010 0.000 1.170 4 Y HN 0.269 nan 8.280 nan 0.000 0.470 5 K N 4.939 125.386 120.400 0.077 0.000 2.257 5 K HA 0.377 4.696 4.320 -0.002 0.000 0.270 5 K C -1.327 175.241 176.600 -0.052 0.000 1.098 5 K CA -0.390 55.901 56.287 0.007 0.000 0.943 5 K CB 0.363 32.848 32.500 -0.024 0.000 1.316 5 K HN 0.433 nan 8.250 nan 0.000 0.447 6 L N 2.604 123.812 121.223 -0.023 0.000 2.325 6 L HA 0.433 4.772 4.340 -0.002 0.000 0.279 6 L C -0.345 176.451 176.870 -0.124 0.000 1.054 6 L CA -0.726 54.071 54.840 -0.071 0.000 0.804 6 L CB 1.674 43.784 42.059 0.085 0.000 1.200 6 L HN 0.187 nan 8.230 nan 0.000 0.436 7 V N 2.968 122.729 119.914 -0.254 0.000 2.577 7 V HA 0.487 4.606 4.120 -0.002 0.000 0.303 7 V C -0.537 175.511 176.094 -0.077 0.000 1.042 7 V CA -0.767 61.414 62.300 -0.199 0.000 0.872 7 V CB 2.174 33.830 31.823 -0.278 0.000 0.998 7 V HN 0.400 nan 8.190 nan 0.000 0.423 8 V N 5.805 125.685 119.914 -0.057 0.000 2.370 8 V HA 0.666 4.785 4.120 -0.002 0.000 0.279 8 V C -0.012 176.030 176.094 -0.087 0.000 1.029 8 V CA -0.398 61.878 62.300 -0.041 0.000 0.870 8 V CB 1.506 33.338 31.823 0.015 0.000 0.984 8 V HN 0.773 nan 8.190 nan 0.000 0.451 9 V N 2.078 121.940 119.914 -0.087 0.000 3.102 9 V HA 1.165 5.285 4.120 -0.002 0.000 0.312 9 V C -0.006 175.827 176.094 -0.436 0.000 1.135 9 V CA -0.037 62.134 62.300 -0.215 0.000 1.022 9 V CB 1.692 33.471 31.823 -0.072 0.000 1.056 9 V HN 1.479 nan 8.190 nan 0.000 0.436 10 G N 0.126 108.423 108.800 -0.840 0.000 2.359 10 G HA2 0.608 4.567 3.960 -0.002 0.000 0.314 10 G HA3 0.608 4.567 3.960 -0.002 0.000 0.314 10 G C -0.358 174.438 174.900 -0.175 0.000 1.364 10 G CA -0.067 44.658 45.100 -0.625 0.000 0.978 10 G HN 2.067 nan 8.290 nan 0.000 0.615 11 A N -0.542 122.330 122.820 0.087 0.000 2.448 11 A HA 0.652 4.972 4.320 -0.002 0.000 0.239 11 A C 1.407 179.085 177.584 0.157 0.000 1.080 11 A CA 0.996 53.163 52.037 0.216 0.000 0.779 11 A CB -0.086 19.044 19.000 0.217 0.000 1.026 11 A HN 2.406 nan 8.150 nan 0.000 0.499 12 G N -0.969 107.947 108.800 0.194 0.000 2.305 12 G HA2 0.506 4.465 3.960 -0.002 0.000 0.243 12 G HA3 0.506 4.465 3.960 -0.002 0.000 0.243 12 G C 1.209 176.174 174.900 0.110 0.000 1.288 12 G CA 0.483 45.707 45.100 0.205 0.000 0.901 12 G HN 2.344 nan 8.290 nan 0.000 0.516 13 G N 0.052 108.832 108.800 -0.033 0.000 2.176 13 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.253 13 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.253 13 G C 1.259 176.027 174.900 -0.220 0.000 0.979 13 G CA 0.834 45.704 45.100 -0.383 0.000 0.641 13 G HN 1.963 nan 8.290 nan 0.000 0.530 14 V N -2.151 117.713 119.914 -0.083 0.000 3.041 14 V HA 0.527 4.646 4.120 -0.002 0.000 0.260 14 V C 1.891 177.943 176.094 -0.070 0.000 1.105 14 V CA 1.703 63.977 62.300 -0.044 0.000 1.125 14 V CB -0.161 31.670 31.823 0.012 0.000 0.730 14 V HN 2.273 nan 8.190 nan 0.000 0.479 15 G N 0.140 108.890 108.800 -0.083 0.000 2.145 15 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.145 15 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.145 15 G C 0.505 175.387 174.900 -0.030 0.000 1.017 15 G CA 0.249 45.318 45.100 -0.052 0.000 0.682 15 G HN 0.463 nan 8.290 nan 0.000 0.504 16 K N 0.444 120.827 120.400 -0.027 0.000 2.032 16 K HA -0.054 4.265 4.320 -0.002 0.000 0.209 16 K C 2.604 179.211 176.600 0.011 0.000 1.048 16 K CA 1.780 58.062 56.287 -0.008 0.000 0.927 16 K CB -0.221 32.273 32.500 -0.009 0.000 0.712 16 K HN 0.314 nan 8.250 nan 0.000 0.441 17 S N 0.855 116.560 115.700 0.008 0.000 2.368 17 S HA -0.113 4.356 4.470 -0.002 0.000 0.224 17 S C 2.167 176.730 174.600 -0.062 0.000 1.029 17 S CA 1.144 59.341 58.200 -0.005 0.000 0.988 17 S CB -0.225 62.997 63.200 0.038 0.000 0.838 17 S HN 0.434 nan 8.310 nan 0.000 0.462 18 A N 1.380 124.173 122.820 -0.045 0.000 1.933 18 A HA -0.022 4.297 4.320 -0.002 0.000 0.218 18 A C 2.115 179.692 177.584 -0.012 0.000 1.175 18 A CA 1.129 53.141 52.037 -0.042 0.000 0.628 18 A CB -0.704 18.323 19.000 0.045 0.000 0.814 18 A HN 0.441 nan 8.150 nan 0.000 0.444 19 L N -0.937 120.299 121.223 0.021 0.000 2.027 19 L HA -0.156 4.183 4.340 -0.002 0.000 0.206 19 L C 2.846 179.748 176.870 0.053 0.000 1.074 19 L CA 1.835 56.727 54.840 0.087 0.000 0.745 19 L CB -0.826 41.313 42.059 0.135 0.000 0.898 19 L HN 0.352 nan 8.230 nan 0.000 0.433 20 T N 0.067 114.607 114.554 -0.023 0.000 2.746 20 T HA -0.151 4.198 4.350 -0.002 0.000 0.267 20 T C 1.873 176.253 174.700 -0.533 0.000 1.039 20 T CA 1.399 63.314 62.100 -0.309 0.000 1.142 20 T CB -0.208 68.479 68.868 -0.302 0.000 0.866 20 T HN 0.184 nan 8.240 nan 0.000 0.444 21 I N 0.803 121.099 120.570 -0.457 0.000 2.315 21 I HA -0.145 4.024 4.170 -0.002 0.000 0.248 21 I C 2.769 178.649 176.117 -0.395 0.000 1.117 21 I CA 0.957 61.971 61.300 -0.477 0.000 1.404 21 I CB -0.288 37.474 38.000 -0.397 0.000 1.071 21 I HN 0.158 nan 8.210 nan 0.000 0.419 22 Q N 1.163 120.796 119.800 -0.278 0.000 2.050 22 Q HA -0.217 4.122 4.340 -0.002 0.000 0.202 22 Q C 2.081 177.961 176.000 -0.199 0.000 0.980 22 Q CA 1.790 57.481 55.803 -0.187 0.000 0.840 22 Q CB -0.426 28.269 28.738 -0.072 0.000 0.898 22 Q HN 0.435 nan 8.270 nan 0.000 0.424 23 L N -0.447 120.612 121.223 -0.274 0.000 1.994 23 L HA -0.141 4.198 4.340 -0.002 0.000 0.208 23 L C 1.909 178.607 176.870 -0.285 0.000 1.071 23 L CA 1.663 56.296 54.840 -0.345 0.000 0.745 23 L CB -0.439 41.189 42.059 -0.718 0.000 0.892 23 L HN 0.307 nan 8.230 nan 0.000 0.431 24 I N -1.073 119.302 120.570 -0.324 0.000 2.480 24 I HA -0.120 4.049 4.170 -0.002 0.000 0.251 24 I C 1.956 178.012 176.117 -0.102 0.000 1.124 24 I CA 1.198 62.371 61.300 -0.213 0.000 1.444 24 I CB -0.945 36.903 38.000 -0.254 0.000 1.098 24 I HN 0.491 nan 8.210 nan 0.000 0.428 25 Q N -0.263 119.473 119.800 -0.106 0.000 2.189 25 Q HA 0.159 4.498 4.340 -0.002 0.000 0.223 25 Q C -0.422 175.646 176.000 0.113 0.000 0.828 25 Q CA -0.104 55.724 55.803 0.042 0.000 0.967 25 Q CB 0.573 29.397 28.738 0.143 0.000 1.139 25 Q HN 0.405 nan 8.270 nan 0.000 0.497 26 N N 1.098 119.791 118.700 -0.012 0.000 2.735 26 N HA -0.209 4.530 4.740 -0.002 0.000 0.248 26 N C -0.944 174.642 175.510 0.126 0.000 1.083 26 N CA 1.184 54.248 53.050 0.024 0.000 0.703 26 N CB -1.499 37.007 38.487 0.032 0.000 1.005 26 N HN 0.614 nan 8.380 nan 0.000 0.550 27 H N -3.555 115.520 119.070 0.009 0.000 3.008 27 H HA 0.632 5.187 4.556 -0.002 0.000 0.354 27 H C -1.448 173.944 175.328 0.107 0.000 1.252 27 H CA -1.280 54.798 56.048 0.051 0.000 1.117 27 H CB 0.735 30.514 29.762 0.029 0.000 1.857 27 H HN -0.020 nan 8.280 nan 0.000 0.547 28 F N 3.053 123.000 119.950 -0.005 0.000 2.404 28 F HA 0.408 4.934 4.527 -0.001 0.000 0.354 28 F C -0.424 175.387 175.800 0.018 0.000 1.122 28 F CA -1.254 56.713 58.000 -0.055 0.000 1.080 28 F CB 1.123 40.112 39.000 -0.020 0.000 1.131 28 F HN 0.623 nan 8.300 nan 0.000 0.471 29 V N 3.500 123.048 119.914 -0.611 0.000 2.405 29 V HA 0.290 4.409 4.120 -0.002 0.000 0.264 29 V C 0.210 175.685 176.094 -1.031 0.000 1.048 29 V CA -0.277 61.694 62.300 -0.549 0.000 0.966 29 V CB 0.704 32.367 31.823 -0.266 0.000 1.015 29 V HN 0.791 nan 8.190 nan 0.000 0.477 30 D N 2.657 122.643 120.400 -0.691 0.000 2.213 30 D HA -0.031 4.608 4.640 -0.002 0.000 0.205 30 D C 1.149 177.329 176.300 -0.200 0.000 0.961 30 D CA 1.227 54.938 54.000 -0.481 0.000 0.853 30 D CB 0.262 40.987 40.800 -0.126 0.000 0.967 30 D HN 0.955 nan 8.370 nan 0.000 0.496 31 E N 0.139 120.265 120.200 -0.123 0.000 2.345 31 E HA 0.021 4.370 4.350 -0.002 0.000 0.259 31 E C -0.827 175.817 176.600 0.073 0.000 1.117 31 E CA -0.700 55.697 56.400 -0.004 0.000 0.913 31 E CB 0.762 30.464 29.700 0.003 0.000 1.057 31 E HN 0.269 nan 8.360 nan 0.000 0.432 32 Y N 1.328 121.605 120.300 -0.038 0.000 2.575 32 Y HA 0.221 4.771 4.550 -0.000 0.000 0.326 32 Y C -1.310 174.588 175.900 -0.003 0.000 0.979 32 Y CA -1.147 56.942 58.100 -0.019 0.000 1.286 32 Y CB 0.970 39.432 38.460 0.004 0.000 1.093 32 Y HN 0.462 nan 8.280 nan 0.000 0.501 33 D N 8.443 128.918 120.400 0.125 0.000 2.427 33 D HA 0.265 4.904 4.640 -0.002 0.000 0.226 33 D C -2.493 173.807 176.300 -0.001 0.000 1.076 33 D CA -1.510 52.469 54.000 -0.035 0.000 0.849 33 D CB 1.661 42.466 40.800 0.009 0.000 1.052 33 D HN 0.400 nan 8.370 nan 0.000 0.515 34 P HA 0.048 nan 4.420 nan 0.000 0.265 34 P C -0.203 177.117 177.300 0.033 0.000 1.193 34 P CA 0.080 63.183 63.100 0.005 0.000 0.765 34 P CB 0.599 32.255 31.700 -0.072 0.000 0.823 35 T N 3.544 118.139 114.554 0.069 0.000 2.882 35 T HA 0.228 4.577 4.350 -0.002 0.000 0.287 35 T C 1.478 176.103 174.700 -0.125 0.000 0.992 35 T CA -0.434 61.665 62.100 -0.003 0.000 1.076 35 T CB 0.630 69.522 68.868 0.039 0.000 0.961 35 T HN 0.136 nan 8.240 nan 0.000 0.490 36 I N 1.020 121.460 120.570 -0.216 0.000 2.490 36 I HA 0.260 4.429 4.170 -0.002 0.000 0.234 36 I C 0.940 176.939 176.117 -0.196 0.000 1.066 36 I CA 0.935 61.987 61.300 -0.412 0.000 1.405 36 I CB -0.510 37.262 38.000 -0.380 0.000 1.191 36 I HN 0.691 nan 8.210 nan 0.000 0.433 37 E N 0.631 120.764 120.200 -0.112 0.000 2.522 37 E HA 0.209 4.558 4.350 -0.002 0.000 0.315 37 E C -1.843 174.725 176.600 -0.054 0.000 0.917 37 E CA -0.315 56.054 56.400 -0.052 0.000 0.796 37 E CB 1.429 31.123 29.700 -0.011 0.000 1.323 37 E HN 0.110 nan 8.360 nan 0.000 0.397 38 D N 1.355 121.730 120.400 -0.042 0.000 2.433 38 D HA 0.372 5.011 4.640 -0.002 0.000 0.236 38 D C -1.003 175.229 176.300 -0.113 0.000 1.026 38 D CA -0.457 53.480 54.000 -0.106 0.000 0.884 38 D CB 2.204 42.940 40.800 -0.106 0.000 1.384 38 D HN 0.193 nan 8.370 nan 0.000 0.477 39 S N 0.510 116.058 115.700 -0.253 0.000 2.482 39 S HA 0.651 5.120 4.470 -0.002 0.000 0.303 39 S C -1.633 172.727 174.600 -0.399 0.000 1.091 39 S CA -0.539 57.554 58.200 -0.179 0.000 1.057 39 S CB 0.371 63.503 63.200 -0.113 0.000 1.031 39 S HN 0.288 nan 8.310 nan 0.000 0.485 40 Y N 2.506 122.786 120.300 -0.033 0.000 2.477 40 Y HA 0.595 5.143 4.550 -0.002 0.000 0.347 40 Y C 0.251 176.129 175.900 -0.036 0.000 0.981 40 Y CA -0.925 57.151 58.100 -0.040 0.000 1.033 40 Y CB 1.723 40.145 38.460 -0.062 0.000 1.245 40 Y HN 0.741 nan 8.280 nan 0.000 0.455 41 R N 2.224 122.791 120.500 0.111 0.000 2.686 41 R HA 0.861 5.200 4.340 -0.002 0.000 0.283 41 R C -1.890 174.443 176.300 0.054 0.000 0.978 41 R CA -1.042 55.096 56.100 0.063 0.000 0.897 41 R CB 2.581 32.899 30.300 0.029 0.000 1.192 41 R HN 0.738 nan 8.270 nan 0.000 0.457 42 K N 1.951 122.373 120.400 0.037 0.000 2.557 42 K HA 0.102 4.421 4.320 -0.002 0.000 0.261 42 K C -1.744 174.872 176.600 0.026 0.000 0.932 42 K CA -0.635 55.667 56.287 0.025 0.000 0.829 42 K CB 2.585 35.090 32.500 0.010 0.000 1.358 42 K HN 0.723 nan 8.250 nan 0.000 0.430 43 Q N 3.389 123.203 119.800 0.023 0.000 2.279 43 Q HA 0.454 4.793 4.340 -0.002 0.000 0.256 43 Q C -1.312 174.702 176.000 0.023 0.000 0.937 43 Q CA -0.570 55.248 55.803 0.023 0.000 0.933 43 Q CB 1.216 29.964 28.738 0.017 0.000 1.189 43 Q HN 0.388 nan 8.270 nan 0.000 0.417 44 V N 3.340 123.267 119.914 0.022 0.000 3.078 44 V HA 0.444 4.563 4.120 -0.002 0.000 0.311 44 V C -0.751 175.334 176.094 -0.015 0.000 1.138 44 V CA -0.967 61.344 62.300 0.017 0.000 1.007 44 V CB 2.304 34.147 31.823 0.034 0.000 1.045 44 V HN 0.567 nan 8.190 nan 0.000 0.432 45 V N 3.909 123.811 119.914 -0.020 0.000 2.370 45 V HA 0.524 4.644 4.120 -0.002 0.000 0.279 45 V C -0.377 175.641 176.094 -0.126 0.000 1.029 45 V CA -0.175 62.098 62.300 -0.045 0.000 0.870 45 V CB 1.176 32.991 31.823 -0.012 0.000 0.984 45 V HN 0.628 nan 8.190 nan 0.000 0.451 46 I N 4.043 124.497 120.570 -0.192 0.000 2.439 46 I HA 0.438 4.607 4.170 -0.002 0.000 0.285 46 I C -0.287 175.724 176.117 -0.176 0.000 1.021 46 I CA -0.535 60.562 61.300 -0.339 0.000 1.091 46 I CB 1.739 39.388 38.000 -0.584 0.000 1.242 46 I HN 0.565 nan 8.210 nan 0.000 0.439 47 D N 5.330 125.661 120.400 -0.115 0.000 2.708 47 D HA -0.191 4.449 4.640 -0.002 0.000 0.236 47 D C 1.152 177.432 176.300 -0.034 0.000 1.146 47 D CA 1.656 55.623 54.000 -0.055 0.000 0.662 47 D CB -0.990 39.777 40.800 -0.055 0.000 1.059 47 D HN 1.150 nan 8.370 nan 0.000 0.428 48 G N -0.011 108.771 108.800 -0.029 0.000 2.184 48 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.264 48 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.264 48 G C 0.121 175.015 174.900 -0.010 0.000 0.975 48 G CA 0.674 45.766 45.100 -0.013 0.000 0.642 48 G HN 0.643 nan 8.290 nan 0.000 0.536 49 E N 1.106 121.296 120.200 -0.017 0.000 2.134 49 E HA 0.516 4.865 4.350 -0.002 0.000 0.278 49 E C -0.162 176.439 176.600 0.003 0.000 0.959 49 E CA -0.401 56.001 56.400 0.004 0.000 0.783 49 E CB 0.601 30.317 29.700 0.027 0.000 1.095 49 E HN 0.086 nan 8.360 nan 0.000 0.399 50 T N 4.235 118.795 114.554 0.011 0.000 2.799 50 T HA 0.161 4.510 4.350 -0.002 0.000 0.296 50 T C -0.495 174.226 174.700 0.036 0.000 0.947 50 T CA -0.171 61.937 62.100 0.013 0.000 1.141 50 T CB -0.108 68.766 68.868 0.009 0.000 0.891 50 T HN 0.410 nan 8.240 nan 0.000 0.533 51 C N 4.631 123.960 119.300 0.049 0.000 2.507 51 C HA 0.547 5.007 4.460 -0.002 0.000 0.319 51 C C -0.084 174.956 174.990 0.084 0.000 1.208 51 C CA -1.139 57.951 59.018 0.119 0.000 1.619 51 C CB 1.226 29.065 27.740 0.165 0.000 2.230 51 C HN 0.720 nan 8.230 nan 0.000 0.492 52 L N 4.468 125.739 121.223 0.079 0.000 2.262 52 L HA 0.514 4.853 4.340 -0.002 0.000 0.288 52 L C -0.763 176.169 176.870 0.103 0.000 1.035 52 L CA 0.026 54.901 54.840 0.057 0.000 0.820 52 L CB 0.531 42.599 42.059 0.015 0.000 1.204 52 L HN 0.682 nan 8.230 nan 0.000 0.424 53 L N 4.925 126.204 121.223 0.093 0.000 2.260 53 L HA 0.298 4.637 4.340 -0.002 0.000 0.289 53 L C -0.398 176.513 176.870 0.069 0.000 1.057 53 L CA -0.414 54.488 54.840 0.103 0.000 0.811 53 L CB 1.125 43.224 42.059 0.067 0.000 1.184 53 L HN 0.475 nan 8.230 nan 0.000 0.429 54 D N 4.570 125.012 120.400 0.071 0.000 2.392 54 D HA 0.490 5.129 4.640 -0.002 0.000 0.228 54 D C -0.388 175.947 176.300 0.057 0.000 1.074 54 D CA -0.040 53.990 54.000 0.051 0.000 0.838 54 D CB 1.426 42.243 40.800 0.028 0.000 1.067 54 D HN 0.259 nan 8.370 nan 0.000 0.511 55 I N 3.078 123.695 120.570 0.079 0.000 2.389 55 I HA 0.250 4.419 4.170 -0.002 0.000 0.288 55 I C -0.495 175.688 176.117 0.110 0.000 0.999 55 I CA -1.043 60.313 61.300 0.095 0.000 1.129 55 I CB 1.843 39.894 38.000 0.086 0.000 1.288 55 I HN 0.058 nan 8.210 nan 0.000 0.444 56 L N 6.303 127.553 121.223 0.044 0.000 2.264 56 L HA 0.389 4.728 4.340 -0.002 0.000 0.289 56 L C -0.489 176.377 176.870 -0.006 0.000 1.044 56 L CA 0.054 54.897 54.840 0.006 0.000 0.807 56 L CB 0.947 42.970 42.059 -0.060 0.000 1.192 56 L HN 0.453 nan 8.230 nan 0.000 0.425 57 D N 3.093 123.525 120.400 0.054 0.000 2.359 57 D HA 0.332 4.971 4.640 -0.002 0.000 0.230 57 D C -0.153 176.131 176.300 -0.027 0.000 1.118 57 D CA -0.138 53.894 54.000 0.053 0.000 0.844 57 D CB 0.924 41.842 40.800 0.196 0.000 1.059 57 D HN 0.641 nan 8.370 nan 0.000 0.493 58 T N 0.410 114.901 114.554 -0.105 0.000 2.923 58 T HA 0.751 5.100 4.350 -0.002 0.000 0.281 58 T C 0.234 174.944 174.700 0.016 0.000 0.995 58 T CA -0.982 61.041 62.100 -0.129 0.000 0.985 58 T CB 1.338 69.944 68.868 -0.438 0.000 1.114 58 T HN 0.343 nan 8.240 nan 0.000 0.548 59 A N 0.057 122.939 122.820 0.103 0.000 2.366 59 A HA 0.608 4.927 4.320 -0.002 0.000 0.272 59 A C 1.392 179.132 177.584 0.261 0.000 1.135 59 A CA -0.242 51.891 52.037 0.160 0.000 0.804 59 A CB -0.058 19.037 19.000 0.158 0.000 1.064 59 A HN 1.149 nan 8.150 nan 0.000 0.499 60 G N 1.051 109.996 108.800 0.241 0.000 2.603 60 G HA2 0.049 4.008 3.960 -0.002 0.000 0.214 60 G HA3 0.049 4.008 3.960 -0.002 0.000 0.214 60 G C 0.641 175.720 174.900 0.297 0.000 1.140 60 G CA -0.041 45.224 45.100 0.276 0.000 0.800 60 G HN 0.777 nan 8.290 nan 0.000 0.533 61 Q N 1.071 121.057 119.800 0.310 0.000 2.255 61 Q HA 0.040 4.379 4.340 -0.002 0.000 0.280 61 Q C 1.338 177.482 176.000 0.240 0.000 1.068 61 Q CA -0.138 55.834 55.803 0.282 0.000 0.911 61 Q CB 0.771 29.718 28.738 0.349 0.000 1.157 61 Q HN 0.552 nan 8.270 nan 0.000 0.380 62 E N 3.754 124.040 120.200 0.142 0.000 2.209 62 E HA -0.284 4.065 4.350 -0.002 0.000 0.196 62 E C 0.979 177.586 176.600 0.010 0.000 0.993 62 E CA 1.656 58.105 56.400 0.082 0.000 0.819 62 E CB -0.148 29.581 29.700 0.048 0.000 0.745 62 E HN 0.823 nan 8.360 nan 0.000 0.477 63 E N 0.461 120.613 120.200 -0.079 0.000 2.267 63 E HA -0.203 4.146 4.350 -0.002 0.000 0.197 63 E C 0.842 177.236 176.600 -0.342 0.000 0.998 63 E CA 1.029 57.271 56.400 -0.263 0.000 0.830 63 E CB -0.568 28.875 29.700 -0.428 0.000 0.751 63 E HN 0.465 nan 8.360 nan 0.000 0.491 64 Y N 1.404 121.744 120.300 0.068 0.000 2.571 64 Y HA 0.148 4.700 4.550 0.003 0.000 0.275 64 Y C 2.228 178.178 175.900 0.083 0.000 1.179 64 Y CA 0.096 58.244 58.100 0.080 0.000 1.242 64 Y CB 0.589 39.113 38.460 0.107 0.000 1.126 64 Y HN 0.154 nan 8.280 nan 0.000 0.524 65 S N -0.115 115.666 115.700 0.135 0.000 2.440 65 S HA -0.245 4.224 4.470 -0.002 0.000 0.238 65 S C 2.146 176.757 174.600 0.019 0.000 1.010 65 S CA 0.930 59.170 58.200 0.068 0.000 0.972 65 S CB -0.319 62.876 63.200 -0.008 0.000 0.774 65 S HN 0.409 nan 8.310 nan 0.000 0.501 66 A N 1.471 124.309 122.820 0.031 0.000 2.121 66 A HA 0.220 4.539 4.320 -0.002 0.000 0.218 66 A C 2.155 179.744 177.584 0.008 0.000 1.154 66 A CA 1.160 53.201 52.037 0.006 0.000 0.679 66 A CB -0.724 18.284 19.000 0.014 0.000 0.795 66 A HN 0.639 nan 8.150 nan 0.000 0.458 67 M N -1.258 118.380 119.600 0.063 0.000 2.558 67 M HA 0.010 4.489 4.480 -0.002 0.000 0.255 67 M C 2.003 178.241 176.300 -0.104 0.000 1.113 67 M CA 0.465 55.809 55.300 0.072 0.000 1.097 67 M CB -0.082 32.641 32.600 0.204 0.000 1.426 67 M HN 0.356 nan 8.290 nan 0.000 0.488 68 R N 0.538 120.878 120.500 -0.266 0.000 2.081 68 R HA -0.170 4.169 4.340 -0.002 0.000 0.235 68 R C 1.730 177.613 176.300 -0.695 0.000 1.131 68 R CA 1.904 57.515 56.100 -0.815 0.000 0.960 68 R CB -0.517 29.524 30.300 -0.432 0.000 0.856 68 R HN 0.370 nan 8.270 nan 0.000 0.436 69 D N 0.395 120.603 120.400 -0.319 0.000 2.116 69 D HA -0.246 4.393 4.640 -0.002 0.000 0.193 69 D C 2.041 178.259 176.300 -0.137 0.000 0.998 69 D CA 1.433 55.315 54.000 -0.197 0.000 0.836 69 D CB 0.098 40.830 40.800 -0.114 0.000 0.951 69 D HN 0.034 nan 8.370 nan 0.000 0.449 70 Q N -0.865 118.876 119.800 -0.099 0.000 2.030 70 Q HA -0.218 4.121 4.340 -0.002 0.000 0.204 70 Q C 2.183 178.236 176.000 0.088 0.000 0.986 70 Q CA 2.129 57.936 55.803 0.006 0.000 0.843 70 Q CB -0.606 28.158 28.738 0.044 0.000 0.904 70 Q HN 0.774 nan 8.270 nan 0.000 0.420 71 Y N -2.378 117.989 120.300 0.111 0.000 2.373 71 Y HA 0.059 4.608 4.550 -0.002 0.000 0.293 71 Y C 1.805 177.855 175.900 0.250 0.000 1.129 71 Y CA 0.592 58.782 58.100 0.150 0.000 1.226 71 Y CB -0.276 38.275 38.460 0.152 0.000 1.000 71 Y HN 0.010 nan 8.280 nan 0.000 0.549 72 M N 0.446 120.194 119.600 0.246 0.000 2.319 72 M HA -0.053 4.426 4.480 -0.002 0.000 0.265 72 M C 2.215 178.683 176.300 0.279 0.000 1.068 72 M CA 1.340 56.840 55.300 0.335 0.000 1.118 72 M CB -0.174 32.386 32.600 -0.066 0.000 1.395 72 M HN 0.216 nan 8.290 nan 0.000 0.435 73 R N -0.604 119.983 120.500 0.145 0.000 2.073 73 R HA -0.134 4.205 4.340 -0.002 0.000 0.234 73 R C 2.390 178.775 176.300 0.142 0.000 1.134 73 R CA 1.981 58.149 56.100 0.112 0.000 0.952 73 R CB -0.609 29.727 30.300 0.060 0.000 0.850 73 R HN 0.316 nan 8.270 nan 0.000 0.433 74 T N -0.430 114.217 114.554 0.155 0.000 3.035 74 T HA 0.083 4.432 4.350 -0.002 0.000 0.259 74 T C 0.913 175.667 174.700 0.090 0.000 1.078 74 T CA 0.446 62.612 62.100 0.110 0.000 1.132 74 T CB -0.076 68.845 68.868 0.089 0.000 0.900 74 T HN 0.328 nan 8.240 nan 0.000 0.480 75 G N 0.526 109.399 108.800 0.122 0.000 2.432 75 G HA2 0.249 4.208 3.960 -0.002 0.000 0.239 75 G HA3 0.249 4.208 3.960 -0.002 0.000 0.239 75 G C 0.294 175.117 174.900 -0.128 0.000 1.291 75 G CA -0.332 44.690 45.100 -0.129 0.000 0.863 75 G HN 0.546 nan 8.290 nan 0.000 0.560 76 E N 0.656 120.742 120.200 -0.190 0.000 2.307 76 E HA 0.205 4.554 4.350 -0.002 0.000 0.195 76 E C 1.201 177.734 176.600 -0.112 0.000 0.975 76 E CA 0.468 56.828 56.400 -0.067 0.000 0.878 76 E CB 0.689 30.389 29.700 0.000 0.000 0.845 76 E HN 0.559 nan 8.360 nan 0.000 0.488 77 G N 0.315 108.911 108.800 -0.339 0.000 2.706 77 G HA2 0.540 4.499 3.960 -0.002 0.000 0.297 77 G HA3 0.540 4.499 3.960 -0.002 0.000 0.297 77 G C -1.572 173.014 174.900 -0.524 0.000 1.403 77 G CA -0.708 44.250 45.100 -0.235 0.000 0.954 77 G HN -0.038 nan 8.290 nan 0.000 0.500 78 F N 0.693 120.645 119.950 0.002 0.000 2.518 78 F HA 0.472 4.998 4.527 -0.002 0.000 0.323 78 F C 0.225 176.006 175.800 -0.032 0.000 1.129 78 F CA -0.838 57.164 58.000 0.004 0.000 0.920 78 F CB 2.434 41.453 39.000 0.033 0.000 1.160 78 F HN 0.052 nan 8.300 nan 0.000 0.440 79 L N 3.788 125.041 121.223 0.050 0.000 2.268 79 L HA 0.312 4.651 4.340 -0.002 0.000 0.289 79 L C -0.867 176.000 176.870 -0.004 0.000 1.064 79 L CA -0.385 54.418 54.840 -0.062 0.000 0.824 79 L CB 0.630 42.525 42.059 -0.272 0.000 1.202 79 L HN 0.719 nan 8.230 nan 0.000 0.433 80 C N 4.547 123.877 119.300 0.051 0.000 2.200 80 C HA 0.382 4.841 4.460 -0.002 0.000 0.328 80 C C 0.560 175.603 174.990 0.089 0.000 1.148 80 C CA -0.802 58.254 59.018 0.064 0.000 1.624 80 C CB 0.137 27.966 27.740 0.148 0.000 2.167 80 C HN 0.415 nan 8.230 nan 0.000 0.484 81 V N 5.256 125.172 119.914 0.004 0.000 2.427 81 V HA 0.626 4.745 4.120 -0.002 0.000 0.286 81 V C -0.075 176.090 176.094 0.118 0.000 1.034 81 V CA -0.306 61.991 62.300 -0.006 0.000 0.893 81 V CB 0.841 32.610 31.823 -0.091 0.000 0.982 81 V HN 0.763 nan 8.190 nan 0.000 0.452 82 F N 2.345 122.346 119.950 0.085 0.000 2.654 82 F HA 0.995 5.521 4.527 -0.002 0.000 0.334 82 F C -0.045 175.813 175.800 0.097 0.000 1.078 82 F CA -1.398 56.672 58.000 0.116 0.000 0.986 82 F CB 1.582 40.719 39.000 0.228 0.000 1.362 82 F HN 0.544 nan 8.300 nan 0.000 0.498 83 A N 1.475 124.387 122.820 0.154 0.000 2.317 83 A HA 0.567 4.886 4.320 -0.002 0.000 0.327 83 A C 0.672 178.368 177.584 0.187 0.000 1.178 83 A CA -0.647 51.399 52.037 0.015 0.000 0.817 83 A CB 0.365 19.389 19.000 0.041 0.000 1.189 83 A HN 1.102 nan 8.150 nan 0.000 0.489 84 I N 0.449 121.046 120.570 0.045 0.000 2.916 84 I HA -0.089 4.081 4.170 -0.002 0.000 0.267 84 I C 1.101 177.286 176.117 0.114 0.000 1.263 84 I CA 1.510 62.905 61.300 0.158 0.000 1.471 84 I CB -0.244 37.795 38.000 0.065 0.000 1.089 84 I HN 0.580 nan 8.210 nan 0.000 0.468 85 N N 0.921 119.672 118.700 0.085 0.000 2.238 85 N HA 0.020 4.759 4.740 -0.002 0.000 0.222 85 N C -0.309 175.250 175.510 0.081 0.000 1.133 85 N CA -0.078 53.009 53.050 0.062 0.000 0.854 85 N CB -0.250 38.258 38.487 0.035 0.000 1.041 85 N HN 0.377 nan 8.380 nan 0.000 0.510 86 N N 0.059 118.838 118.700 0.131 0.000 2.675 86 N HA 0.175 4.914 4.740 -0.002 0.000 0.254 86 N C -0.072 175.544 175.510 0.177 0.000 1.224 86 N CA -0.146 52.987 53.050 0.139 0.000 0.777 86 N CB 1.016 39.587 38.487 0.141 0.000 1.256 86 N HN -0.134 nan 8.380 nan 0.000 0.531 87 T N 1.118 115.745 114.554 0.123 0.000 2.720 87 T HA -0.166 4.183 4.350 -0.002 0.000 0.268 87 T C 1.569 176.365 174.700 0.159 0.000 1.037 87 T CA 1.424 63.597 62.100 0.123 0.000 1.144 87 T CB 0.115 69.024 68.868 0.069 0.000 0.864 87 T HN 0.370 nan 8.240 nan 0.000 0.444 88 K N 1.838 122.315 120.400 0.128 0.000 2.063 88 K HA -0.099 4.220 4.320 -0.002 0.000 0.208 88 K C 2.453 179.141 176.600 0.146 0.000 1.048 88 K CA 1.946 58.303 56.287 0.117 0.000 0.928 88 K CB -0.675 31.884 32.500 0.098 0.000 0.713 88 K HN 0.429 nan 8.250 nan 0.000 0.442 89 S N -0.619 115.197 115.700 0.192 0.000 2.399 89 S HA -0.158 4.311 4.470 -0.002 0.000 0.231 89 S C 2.074 176.829 174.600 0.257 0.000 1.022 89 S CA 0.959 59.303 58.200 0.240 0.000 0.983 89 S CB -0.804 62.561 63.200 0.275 0.000 0.803 89 S HN 0.411 nan 8.310 nan 0.000 0.480 90 F N 2.423 122.382 119.950 0.016 0.000 2.146 90 F HA 0.039 4.565 4.527 -0.002 0.000 0.298 90 F C 2.340 178.045 175.800 -0.159 0.000 1.096 90 F CA 1.617 59.423 58.000 -0.323 0.000 1.275 90 F CB -0.179 38.467 39.000 -0.589 0.000 1.008 90 F HN 0.203 nan 8.300 nan 0.000 0.480 91 E N -0.173 119.978 120.200 -0.083 0.000 2.204 91 E HA -0.197 4.152 4.350 -0.002 0.000 0.194 91 E C 1.420 177.984 176.600 -0.060 0.000 0.989 91 E CA 1.081 57.403 56.400 -0.130 0.000 0.824 91 E CB -0.173 29.526 29.700 -0.001 0.000 0.756 91 E HN 0.442 nan 8.360 nan 0.000 0.477 92 D N 0.532 120.954 120.400 0.036 0.000 2.312 92 D HA -0.082 4.557 4.640 -0.002 0.000 0.211 92 D C 1.751 178.177 176.300 0.210 0.000 0.964 92 D CA 0.369 54.448 54.000 0.132 0.000 0.877 92 D CB 0.065 40.995 40.800 0.217 0.000 0.924 92 D HN 0.131 nan 8.370 nan 0.000 0.515 93 I N 0.581 121.221 120.570 0.116 0.000 2.208 93 I HA -0.279 3.890 4.170 -0.002 0.000 0.245 93 I C 2.225 178.472 176.117 0.217 0.000 1.097 93 I CA 1.316 62.725 61.300 0.183 0.000 1.363 93 I CB -0.973 37.050 38.000 0.038 0.000 1.051 93 I HN 0.125 nan 8.210 nan 0.000 0.413 94 H N 1.540 120.632 119.070 0.037 0.000 2.352 94 H HA -0.229 4.326 4.556 -0.002 0.000 0.299 94 H C 2.353 177.674 175.328 -0.012 0.000 1.097 94 H CA 2.260 58.336 56.048 0.046 0.000 1.311 94 H CB -0.082 29.687 29.762 0.012 0.000 1.377 94 H HN 0.510 nan 8.280 nan 0.000 0.504 95 Q N -1.091 118.702 119.800 -0.011 0.000 2.124 95 Q HA -0.228 4.111 4.340 -0.002 0.000 0.202 95 Q C 1.492 177.344 176.000 -0.247 0.000 0.977 95 Q CA 1.685 57.391 55.803 -0.161 0.000 0.850 95 Q CB -0.544 28.088 28.738 -0.177 0.000 0.901 95 Q HN 0.547 nan 8.270 nan 0.000 0.429 96 Y N 0.920 121.171 120.300 -0.082 0.000 2.163 96 Y HA -0.084 4.465 4.550 -0.002 0.000 0.288 96 Y C 2.751 178.523 175.900 -0.212 0.000 1.136 96 Y CA 1.407 59.453 58.100 -0.090 0.000 1.147 96 Y CB -0.227 38.234 38.460 0.001 0.000 0.987 96 Y HN 0.082 nan 8.280 nan 0.000 0.509 97 R N 0.923 121.349 120.500 -0.122 0.000 2.073 97 R HA -0.166 4.173 4.340 -0.002 0.000 0.234 97 R C 1.770 177.820 176.300 -0.417 0.000 1.134 97 R CA 1.698 57.573 56.100 -0.376 0.000 0.952 97 R CB -0.264 29.613 30.300 -0.705 0.000 0.850 97 R HN 0.311 nan 8.270 nan 0.000 0.433 98 E N 0.668 120.596 120.200 -0.453 0.000 2.077 98 E HA -0.216 4.133 4.350 -0.002 0.000 0.193 98 E C 1.901 178.339 176.600 -0.271 0.000 0.989 98 E CA 1.044 57.210 56.400 -0.390 0.000 0.800 98 E CB -0.177 29.284 29.700 -0.400 0.000 0.746 98 E HN 0.484 nan 8.360 nan 0.000 0.452 99 Q N 0.125 119.772 119.800 -0.254 0.000 2.083 99 Q HA -0.076 4.263 4.340 -0.002 0.000 0.198 99 Q C 2.381 178.239 176.000 -0.236 0.000 0.969 99 Q CA 0.716 56.386 55.803 -0.222 0.000 0.838 99 Q CB -0.015 28.588 28.738 -0.226 0.000 0.900 99 Q HN 0.232 nan 8.270 nan 0.000 0.436 100 I N 0.919 121.311 120.570 -0.296 0.000 2.163 100 I HA -0.346 3.824 4.170 -0.002 0.000 0.243 100 I C 2.576 178.530 176.117 -0.271 0.000 1.085 100 I CA 1.462 62.527 61.300 -0.393 0.000 1.347 100 I CB -0.338 37.291 38.000 -0.619 0.000 1.044 100 I HN 0.198 nan 8.210 nan 0.000 0.408 101 K N 1.016 121.268 120.400 -0.247 0.000 2.032 101 K HA -0.217 4.102 4.320 -0.002 0.000 0.209 101 K C 2.365 178.888 176.600 -0.129 0.000 1.048 101 K CA 1.516 57.697 56.287 -0.176 0.000 0.927 101 K CB -0.053 32.334 32.500 -0.189 0.000 0.712 101 K HN 0.204 nan 8.250 nan 0.000 0.441 102 R N 0.075 120.492 120.500 -0.138 0.000 2.070 102 R HA -0.109 4.230 4.340 -0.002 0.000 0.233 102 R C 2.351 178.599 176.300 -0.087 0.000 1.137 102 R CA 1.665 57.703 56.100 -0.104 0.000 0.945 102 R CB -0.444 29.790 30.300 -0.110 0.000 0.845 102 R HN 0.089 nan 8.270 nan 0.000 0.430 103 V N 1.142 120.994 119.914 -0.104 0.000 2.427 103 V HA -0.211 3.908 4.120 -0.002 0.000 0.248 103 V C 1.783 177.851 176.094 -0.044 0.000 1.051 103 V CA 1.703 63.957 62.300 -0.076 0.000 1.048 103 V CB -0.265 31.502 31.823 -0.094 0.000 0.666 103 V HN 0.272 nan 8.190 nan 0.000 0.456 104 K N -0.683 119.687 120.400 -0.050 0.000 2.404 104 K HA 0.048 4.368 4.320 -0.002 0.000 0.194 104 K C 0.555 177.149 176.600 -0.010 0.000 1.023 104 K CA 0.399 56.680 56.287 -0.010 0.000 1.094 104 K CB 0.007 32.513 32.500 0.011 0.000 0.841 104 K HN 0.413 nan 8.250 nan 0.000 0.523 105 D N 0.915 121.297 120.400 -0.029 0.000 2.686 105 D HA -0.184 4.455 4.640 -0.002 0.000 0.235 105 D C -1.320 174.974 176.300 -0.010 0.000 1.160 105 D CA 0.799 54.786 54.000 -0.022 0.000 0.645 105 D CB -0.912 39.881 40.800 -0.011 0.000 1.039 105 D HN 0.114 nan 8.370 nan 0.000 0.423 106 S N -0.442 115.247 115.700 -0.018 0.000 2.533 106 S HA 0.414 4.883 4.470 -0.002 0.000 0.271 106 S C -0.208 174.385 174.600 -0.013 0.000 1.143 106 S CA -0.397 57.803 58.200 0.001 0.000 0.891 106 S CB 1.872 65.087 63.200 0.024 0.000 1.105 106 S HN 0.089 nan 8.310 nan 0.000 0.468 107 D N 1.621 122.027 120.400 0.009 0.000 2.349 107 D HA 0.236 4.875 4.640 -0.002 0.000 0.214 107 D C -0.082 176.246 176.300 0.047 0.000 1.063 107 D CA 0.234 54.240 54.000 0.011 0.000 0.847 107 D CB 0.379 41.194 40.800 0.025 0.000 0.933 107 D HN 0.421 nan 8.370 nan 0.000 0.513 108 D N 0.209 120.652 120.400 0.073 0.000 2.957 108 D HA 0.109 4.748 4.640 -0.002 0.000 0.352 108 D C -0.831 175.548 176.300 0.131 0.000 1.352 108 D CA -0.289 53.803 54.000 0.154 0.000 0.831 108 D CB 0.404 41.318 40.800 0.189 0.000 1.147 108 D HN -0.152 nan 8.370 nan 0.000 0.467 109 V N 2.147 122.078 119.914 0.028 0.000 2.530 109 V HA 0.279 4.398 4.120 -0.002 0.000 0.282 109 V C -1.949 174.067 176.094 -0.131 0.000 1.048 109 V CA -1.434 60.849 62.300 -0.028 0.000 0.997 109 V CB 1.183 33.009 31.823 0.005 0.000 0.987 109 V HN 0.175 nan 8.190 nan 0.000 0.477 110 P HA 0.254 nan 4.420 nan 0.000 0.266 110 P C -0.485 176.819 177.300 0.007 0.000 1.215 110 P CA 0.530 63.421 63.100 -0.348 0.000 0.763 110 P CB 0.283 31.771 31.700 -0.353 0.000 0.806 111 M N 1.958 121.590 119.600 0.053 0.000 2.520 111 M HA 0.437 4.916 4.480 -0.002 0.000 0.280 111 M C -1.339 175.030 176.300 0.114 0.000 1.232 111 M CA -0.957 54.418 55.300 0.124 0.000 0.892 111 M CB 2.742 35.425 32.600 0.137 0.000 1.728 111 M HN -0.138 nan 8.290 nan 0.000 0.475 112 V N 2.201 122.176 119.914 0.102 0.000 2.638 112 V HA 0.480 4.600 4.120 -0.002 0.000 0.306 112 V C -1.224 174.948 176.094 0.131 0.000 1.052 112 V CA -0.782 61.574 62.300 0.093 0.000 0.885 112 V CB 2.288 34.114 31.823 0.005 0.000 0.999 112 V HN 0.686 nan 8.190 nan 0.000 0.424 113 L N 6.127 127.484 121.223 0.224 0.000 2.290 113 L HA 0.647 4.986 4.340 -0.002 0.000 0.284 113 L C -0.485 176.564 176.870 0.300 0.000 1.078 113 L CA 0.379 55.425 54.840 0.343 0.000 0.815 113 L CB 1.389 43.739 42.059 0.484 0.000 1.162 113 L HN 0.463 nan 8.230 nan 0.000 0.435 114 V N 4.740 124.764 119.914 0.183 0.000 2.444 114 V HA 0.572 4.691 4.120 -0.002 0.000 0.294 114 V C 0.511 176.426 176.094 -0.299 0.000 1.022 114 V CA -0.483 61.765 62.300 -0.087 0.000 0.850 114 V CB 1.452 33.162 31.823 -0.188 0.000 0.992 114 V HN 0.891 nan 8.190 nan 0.000 0.426 115 G N 3.122 111.669 108.800 -0.422 0.000 2.475 115 G HA2 0.371 4.330 3.960 -0.002 0.000 0.322 115 G HA3 0.371 4.330 3.960 -0.002 0.000 0.322 115 G C -0.313 174.279 174.900 -0.513 0.000 1.044 115 G CA -0.290 44.274 45.100 -0.895 0.000 1.047 115 G HN 0.612 nan 8.290 nan 0.000 0.436 116 N N 1.258 119.669 118.700 -0.482 0.000 2.458 116 N HA 0.300 5.039 4.740 -0.002 0.000 0.271 116 N C 0.687 176.086 175.510 -0.185 0.000 1.210 116 N CA -0.509 52.383 53.050 -0.265 0.000 0.978 116 N CB 0.508 38.876 38.487 -0.198 0.000 1.206 116 N HN 0.490 nan 8.380 nan 0.000 0.536 117 K N -0.247 120.076 120.400 -0.129 0.000 3.192 117 K HA -0.177 4.142 4.320 -0.002 0.000 0.278 117 K C 0.208 176.754 176.600 -0.090 0.000 1.164 117 K CA 0.406 56.637 56.287 -0.093 0.000 0.816 117 K CB -2.504 29.963 32.500 -0.055 0.000 1.256 117 K HN 0.462 nan 8.250 nan 0.000 0.497 118 C N 1.559 120.794 119.300 -0.108 0.000 2.449 118 C HA -0.076 4.383 4.460 -0.002 0.000 0.283 118 C C 2.298 177.241 174.990 -0.079 0.000 1.453 118 C CA 0.968 59.934 59.018 -0.087 0.000 1.779 118 C CB -0.853 26.828 27.740 -0.098 0.000 1.779 118 C HN 0.643 nan 8.230 nan 0.000 0.546 119 D N 0.689 121.030 120.400 -0.097 0.000 2.310 119 D HA -0.068 4.571 4.640 -0.002 0.000 0.212 119 D C 0.647 176.905 176.300 -0.069 0.000 0.965 119 D CA 0.671 54.614 54.000 -0.095 0.000 0.879 119 D CB -0.101 40.617 40.800 -0.137 0.000 0.921 119 D HN 0.419 nan 8.370 nan 0.000 0.510 120 L N 0.516 121.705 121.223 -0.057 0.000 2.350 120 L HA 0.348 4.687 4.340 -0.002 0.000 0.275 120 L C 1.422 178.277 176.870 -0.024 0.000 1.099 120 L CA -0.471 54.348 54.840 -0.034 0.000 0.808 120 L CB 1.644 43.689 42.059 -0.023 0.000 1.149 120 L HN -0.085 nan 8.230 nan 0.000 0.442 121 A N 2.408 125.218 122.820 -0.016 0.000 2.195 121 A HA 0.247 4.566 4.320 -0.002 0.000 0.210 121 A C 1.423 179.003 177.584 -0.005 0.000 1.165 121 A CA 0.619 52.648 52.037 -0.012 0.000 0.806 121 A CB -0.054 18.939 19.000 -0.012 0.000 0.847 121 A HN 0.734 nan 8.150 nan 0.000 0.482 122 A N 0.738 123.558 122.820 -0.000 0.000 3.074 122 A HA 0.314 4.633 4.320 -0.002 0.000 0.251 122 A C 0.714 178.303 177.584 0.009 0.000 1.695 122 A CA -0.376 51.665 52.037 0.006 0.000 1.343 122 A CB -0.857 18.150 19.000 0.011 0.000 1.078 122 A HN 0.460 nan 8.150 nan 0.000 0.644 123 R N 0.647 121.150 120.500 0.004 0.000 2.401 123 R HA 0.216 4.555 4.340 -0.002 0.000 0.299 123 R C 0.825 177.125 176.300 0.001 0.000 1.064 123 R CA 0.949 57.053 56.100 0.007 0.000 1.000 123 R CB 0.444 30.745 30.300 0.001 0.000 0.973 123 R HN 0.443 nan 8.270 nan 0.000 0.438 124 T N -0.326 114.231 114.554 0.004 0.000 3.003 124 T HA 0.163 4.512 4.350 -0.002 0.000 0.261 124 T C 0.122 174.784 174.700 -0.064 0.000 1.003 124 T CA -0.253 61.838 62.100 -0.016 0.000 0.917 124 T CB 0.544 69.415 68.868 0.004 0.000 1.084 124 T HN 0.214 nan 8.240 nan 0.000 0.522 125 V N 3.111 122.983 119.914 -0.070 0.000 2.334 125 V HA 0.437 4.556 4.120 -0.002 0.000 0.281 125 V C -0.350 175.658 176.094 -0.145 0.000 1.016 125 V CA -1.037 61.130 62.300 -0.220 0.000 0.832 125 V CB 1.306 32.945 31.823 -0.307 0.000 0.999 125 V HN 0.310 nan 8.190 nan 0.000 0.439 126 E N 1.985 122.078 120.200 -0.179 0.000 2.366 126 E HA 0.169 4.518 4.350 -0.002 0.000 0.266 126 E C 1.321 177.855 176.600 -0.110 0.000 1.051 126 E CA 0.004 56.342 56.400 -0.102 0.000 0.884 126 E CB 1.505 31.150 29.700 -0.091 0.000 1.006 126 E HN 0.569 nan 8.360 nan 0.000 0.417 127 S N 2.224 117.921 115.700 -0.004 0.000 2.365 127 S HA -0.268 4.201 4.470 -0.002 0.000 0.225 127 S C 1.812 176.374 174.600 -0.062 0.000 1.039 127 S CA 1.969 60.216 58.200 0.078 0.000 1.033 127 S CB 0.040 63.332 63.200 0.152 0.000 0.887 127 S HN 0.461 nan 8.310 nan 0.000 0.447 128 R N 1.000 121.462 120.500 -0.063 0.000 2.096 128 R HA -0.019 4.320 4.340 -0.002 0.000 0.235 128 R C 2.426 178.642 176.300 -0.140 0.000 1.127 128 R CA 1.987 58.041 56.100 -0.076 0.000 0.968 128 R CB -0.656 29.614 30.300 -0.050 0.000 0.861 128 R HN 0.581 nan 8.270 nan 0.000 0.440 129 Q N -0.769 118.911 119.800 -0.200 0.000 2.096 129 Q HA -0.121 4.218 4.340 -0.002 0.000 0.204 129 Q C 2.084 177.934 176.000 -0.250 0.000 0.982 129 Q CA 1.796 57.457 55.803 -0.236 0.000 0.850 129 Q CB -0.215 28.298 28.738 -0.375 0.000 0.901 129 Q HN 0.483 nan 8.270 nan 0.000 0.422 130 A N 0.860 123.400 122.820 -0.468 0.000 1.929 130 A HA -0.193 4.126 4.320 -0.002 0.000 0.216 130 A C 1.970 179.240 177.584 -0.522 0.000 1.176 130 A CA 1.057 52.770 52.037 -0.540 0.000 0.628 130 A CB -0.329 18.040 19.000 -1.053 0.000 0.816 130 A HN 0.314 nan 8.150 nan 0.000 0.444 131 Q N -0.151 119.393 119.800 -0.428 0.000 2.096 131 Q HA -0.216 4.123 4.340 -0.002 0.000 0.204 131 Q C 1.434 177.380 176.000 -0.090 0.000 0.982 131 Q CA 1.617 57.343 55.803 -0.129 0.000 0.850 131 Q CB -0.271 28.460 28.738 -0.012 0.000 0.901 131 Q HN 0.575 nan 8.270 nan 0.000 0.422 132 D N 0.473 120.809 120.400 -0.106 0.000 2.117 132 D HA -0.142 4.497 4.640 -0.002 0.000 0.197 132 D C 1.804 178.019 176.300 -0.141 0.000 0.987 132 D CA 0.701 54.647 54.000 -0.091 0.000 0.829 132 D CB -0.178 40.576 40.800 -0.077 0.000 0.961 132 D HN 0.097 nan 8.370 nan 0.000 0.460 133 L N 0.931 122.051 121.223 -0.171 0.000 2.027 133 L HA -0.042 4.297 4.340 -0.002 0.000 0.206 133 L C 2.117 178.690 176.870 -0.495 0.000 1.074 133 L CA 1.828 56.452 54.840 -0.360 0.000 0.745 133 L CB -0.899 40.961 42.059 -0.331 0.000 0.898 133 L HN -0.019 nan 8.230 nan 0.000 0.433 134 A N -0.261 122.426 122.820 -0.221 0.000 1.908 134 A HA -0.281 4.038 4.320 -0.002 0.000 0.218 134 A C 2.555 180.131 177.584 -0.015 0.000 1.181 134 A CA 1.948 53.959 52.037 -0.044 0.000 0.627 134 A CB -0.744 18.334 19.000 0.131 0.000 0.818 134 A HN 0.539 nan 8.150 nan 0.000 0.445 135 R N 0.360 120.840 120.500 -0.033 0.000 2.091 135 R HA -0.167 4.172 4.340 -0.002 0.000 0.238 135 R C 2.437 178.738 176.300 0.002 0.000 1.136 135 R CA 2.165 58.267 56.100 0.003 0.000 0.959 135 R CB -0.364 29.932 30.300 -0.006 0.000 0.856 135 R HN 0.659 nan 8.270 nan 0.000 0.437 136 S N -0.587 115.065 115.700 -0.079 0.000 2.399 136 S HA -0.144 4.325 4.470 -0.002 0.000 0.231 136 S C 1.491 176.176 174.600 0.142 0.000 1.022 136 S CA 0.805 58.986 58.200 -0.031 0.000 0.983 136 S CB -0.332 62.791 63.200 -0.128 0.000 0.803 136 S HN 0.428 nan 8.310 nan 0.000 0.480 137 Y N 1.851 122.186 120.300 0.059 0.000 2.511 137 Y HA 0.405 4.954 4.550 -0.002 0.000 0.279 137 Y C 2.017 177.961 175.900 0.073 0.000 1.157 137 Y CA -0.971 57.169 58.100 0.066 0.000 1.300 137 Y CB -0.906 37.597 38.460 0.072 0.000 1.052 137 Y HN 0.433 nan 8.280 nan 0.000 0.529 138 G N 1.463 110.391 108.800 0.213 0.000 2.198 138 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.257 138 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.257 138 G C 0.115 175.119 174.900 0.173 0.000 1.042 138 G CA 0.471 45.667 45.100 0.160 0.000 0.791 138 G HN 0.498 nan 8.290 nan 0.000 0.502 139 I N -3.534 117.149 120.570 0.189 0.000 3.042 139 I HA 0.857 5.026 4.170 -0.002 0.000 0.310 139 I C -2.660 173.559 176.117 0.171 0.000 1.117 139 I CA -3.397 58.016 61.300 0.189 0.000 1.003 139 I CB 2.125 40.261 38.000 0.226 0.000 1.228 139 I HN -0.122 nan 8.210 nan 0.000 0.443 140 P HA 0.183 nan 4.420 nan 0.000 0.274 140 P C -1.744 175.685 177.300 0.214 0.000 1.231 140 P CA 0.180 63.368 63.100 0.147 0.000 0.790 140 P CB 0.245 32.001 31.700 0.094 0.000 0.951 141 Y N 2.832 123.175 120.300 0.071 0.000 2.364 141 Y HA 0.682 5.231 4.550 -0.002 0.000 0.340 141 Y C -1.025 174.901 175.900 0.042 0.000 0.975 141 Y CA -1.187 56.963 58.100 0.083 0.000 1.089 141 Y CB 0.823 39.345 38.460 0.104 0.000 1.192 141 Y HN 0.279 nan 8.280 nan 0.000 0.454 142 I N 5.654 125.867 120.570 -0.595 0.000 2.619 142 I HA 0.384 4.553 4.170 -0.002 0.000 0.292 142 I C -1.303 174.366 176.117 -0.747 0.000 1.100 142 I CA -0.580 60.370 61.300 -0.583 0.000 1.043 142 I CB 1.752 39.590 38.000 -0.270 0.000 1.239 142 I HN 0.692 nan 8.210 nan 0.000 0.420 143 E N 4.827 124.661 120.200 -0.610 0.000 2.266 143 E HA 0.462 4.812 4.350 -0.002 0.000 0.277 143 E C -0.842 175.592 176.600 -0.276 0.000 1.018 143 E CA -0.464 55.682 56.400 -0.424 0.000 0.840 143 E CB 1.845 31.375 29.700 -0.283 0.000 1.082 143 E HN 0.652 nan 8.360 nan 0.000 0.395 144 T N -1.283 113.127 114.554 -0.240 0.000 2.896 144 T HA 0.508 4.858 4.350 -0.002 0.000 0.297 144 T C -0.599 174.005 174.700 -0.160 0.000 1.108 144 T CA -0.941 61.048 62.100 -0.184 0.000 1.004 144 T CB 1.799 70.561 68.868 -0.176 0.000 1.159 144 T HN 0.229 nan 8.240 nan 0.000 0.499 145 S N -0.090 115.525 115.700 -0.142 0.000 2.756 145 S HA 0.597 5.066 4.470 -0.002 0.000 0.303 145 S C 1.184 175.697 174.600 -0.145 0.000 1.135 145 S CA -0.183 57.926 58.200 -0.152 0.000 1.066 145 S CB 0.720 63.817 63.200 -0.172 0.000 1.008 145 S HN 1.166 nan 8.310 nan 0.000 0.482 146 A N 4.961 127.722 122.820 -0.099 0.000 2.019 146 A HA -0.035 4.284 4.320 -0.002 0.000 0.219 146 A C 1.992 179.466 177.584 -0.182 0.000 1.164 146 A CA 1.644 53.669 52.037 -0.019 0.000 0.644 146 A CB -0.409 18.682 19.000 0.151 0.000 0.805 146 A HN 0.836 nan 8.150 nan 0.000 0.449 147 K N -0.389 119.637 120.400 -0.622 0.000 2.025 147 K HA -0.128 4.191 4.320 -0.002 0.000 0.207 147 K C 1.937 178.203 176.600 -0.557 0.000 1.049 147 K CA 1.898 57.419 56.287 -1.277 0.000 0.933 147 K CB -0.205 31.554 32.500 -1.234 0.000 0.714 147 K HN 0.571 nan 8.250 nan 0.000 0.438 148 T N -2.626 111.726 114.554 -0.337 0.000 3.060 148 T HA 0.223 4.572 4.350 -0.002 0.000 0.249 148 T C 0.638 175.253 174.700 -0.142 0.000 1.079 148 T CA -0.037 61.941 62.100 -0.203 0.000 1.013 148 T CB 0.079 68.848 68.868 -0.164 0.000 0.975 148 T HN 0.359 nan 8.240 nan 0.000 0.518 149 R N -0.758 119.657 120.500 -0.141 0.000 3.653 149 R HA -0.147 4.192 4.340 -0.002 0.000 0.485 149 R C 0.077 176.315 176.300 -0.103 0.000 0.840 149 R CA 0.918 56.957 56.100 -0.102 0.000 1.409 149 R CB -1.872 28.378 30.300 -0.084 0.000 2.089 149 R HN 0.576 nan 8.270 nan 0.000 0.482 150 Q N 1.210 120.942 119.800 -0.113 0.000 2.269 150 Q HA 0.175 4.514 4.340 -0.002 0.000 0.300 150 Q C 1.292 177.222 176.000 -0.116 0.000 1.070 150 Q CA 1.901 57.639 55.803 -0.108 0.000 0.957 150 Q CB 0.417 29.090 28.738 -0.110 0.000 1.131 150 Q HN 0.392 nan 8.270 nan 0.000 0.377 151 G N 2.463 111.194 108.800 -0.114 0.000 2.189 151 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.267 151 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.267 151 G C 0.701 175.531 174.900 -0.117 0.000 0.975 151 G CA 0.435 45.459 45.100 -0.126 0.000 0.644 151 G HN 0.606 nan 8.290 nan 0.000 0.537 152 V N 0.394 120.254 119.914 -0.091 0.000 2.261 152 V HA -0.157 3.962 4.120 -0.002 0.000 0.246 152 V C 2.586 178.685 176.094 0.010 0.000 1.047 152 V CA 2.811 65.101 62.300 -0.017 0.000 1.015 152 V CB -0.567 31.251 31.823 -0.008 0.000 0.642 152 V HN 0.598 nan 8.190 nan 0.000 0.446 153 E N -0.239 119.867 120.200 -0.157 0.000 2.085 153 E HA -0.280 4.069 4.350 -0.002 0.000 0.194 153 E C 2.055 178.422 176.600 -0.389 0.000 0.994 153 E CA 1.446 57.592 56.400 -0.423 0.000 0.801 153 E CB -0.261 29.083 29.700 -0.592 0.000 0.743 153 E HN 0.555 nan 8.360 nan 0.000 0.453 154 D N 0.461 120.734 120.400 -0.213 0.000 2.104 154 D HA -0.164 4.475 4.640 -0.002 0.000 0.194 154 D C 1.892 178.158 176.300 -0.056 0.000 0.994 154 D CA 1.538 55.474 54.000 -0.106 0.000 0.830 154 D CB -0.112 40.630 40.800 -0.096 0.000 0.959 154 D HN 0.143 nan 8.370 nan 0.000 0.452 155 A N -0.469 122.291 122.820 -0.099 0.000 1.858 155 A HA -0.141 4.178 4.320 -0.002 0.000 0.216 155 A C 2.331 179.827 177.584 -0.147 0.000 1.190 155 A CA 1.294 53.229 52.037 -0.169 0.000 0.617 155 A CB -1.218 17.603 19.000 -0.297 0.000 0.827 155 A HN 0.307 nan 8.150 nan 0.000 0.443 156 F N -1.593 118.330 119.950 -0.045 0.000 2.186 156 F HA -0.110 4.416 4.527 -0.002 0.000 0.299 156 F C 2.250 178.150 175.800 0.166 0.000 1.090 156 F CA 1.365 59.384 58.000 0.032 0.000 1.307 156 F CB -0.469 38.543 39.000 0.021 0.000 1.019 156 F HN 0.310 nan 8.300 nan 0.000 0.489 157 Y N -0.883 119.468 120.300 0.085 0.000 2.263 157 Y HA -0.199 4.350 4.550 -0.002 0.000 0.292 157 Y C 2.514 178.391 175.900 -0.040 0.000 1.130 157 Y CA 0.837 58.934 58.100 -0.005 0.000 1.179 157 Y CB -0.647 37.809 38.460 -0.008 0.000 0.998 157 Y HN -0.086 nan 8.280 nan 0.000 0.532 158 T N 0.627 115.259 114.554 0.130 0.000 2.881 158 T HA -0.168 4.181 4.350 -0.002 0.000 0.270 158 T C 1.719 176.436 174.700 0.029 0.000 1.068 158 T CA 1.034 63.167 62.100 0.054 0.000 1.131 158 T CB -0.326 68.556 68.868 0.024 0.000 0.871 158 T HN 0.148 nan 8.240 nan 0.000 0.479 159 L N 0.708 121.941 121.223 0.017 0.000 2.127 159 L HA 0.160 4.499 4.340 -0.002 0.000 0.203 159 L C 2.401 179.244 176.870 -0.044 0.000 1.080 159 L CA 1.155 55.991 54.840 -0.007 0.000 0.768 159 L CB -0.606 41.433 42.059 -0.034 0.000 0.924 159 L HN 0.007 nan 8.230 nan 0.000 0.444 160 V N 0.293 120.155 119.914 -0.087 0.000 2.282 160 V HA -0.343 3.776 4.120 -0.002 0.000 0.249 160 V C 2.748 178.595 176.094 -0.411 0.000 1.057 160 V CA 2.261 64.349 62.300 -0.354 0.000 1.032 160 V CB -0.643 30.893 31.823 -0.478 0.000 0.645 160 V HN 0.456 nan 8.190 nan 0.000 0.447 161 R N -0.474 119.889 120.500 -0.228 0.000 2.105 161 R HA -0.157 4.182 4.340 -0.002 0.000 0.239 161 R C 2.329 178.627 176.300 -0.005 0.000 1.135 161 R CA 1.397 57.424 56.100 -0.122 0.000 0.967 161 R CB -0.322 29.945 30.300 -0.055 0.000 0.861 161 R HN 0.530 nan 8.270 nan 0.000 0.442 162 E N 0.698 120.917 120.200 0.032 0.000 2.077 162 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 162 E C 2.066 178.784 176.600 0.196 0.000 0.989 162 E CA 1.093 57.578 56.400 0.142 0.000 0.800 162 E CB -0.107 29.654 29.700 0.101 0.000 0.746 162 E HN 0.403 nan 8.360 nan 0.000 0.452 163 I N 0.547 121.169 120.570 0.086 0.000 2.163 163 I HA -0.248 3.921 4.170 -0.002 0.000 0.240 163 I C 2.822 179.095 176.117 0.260 0.000 1.081 163 I CA 0.941 62.328 61.300 0.146 0.000 1.353 163 I CB -0.342 37.783 38.000 0.208 0.000 1.054 163 I HN 0.022 nan 8.210 nan 0.000 0.407 164 R N 0.820 121.488 120.500 0.279 0.000 2.119 164 R HA -0.231 4.109 4.340 -0.002 0.000 0.246 164 R C 2.026 178.444 176.300 0.197 0.000 1.146 164 R CA 1.620 57.915 56.100 0.325 0.000 0.962 164 R CB -0.038 30.367 30.300 0.176 0.000 0.863 164 R HN 0.376 nan 8.270 nan 0.000 0.442 165 Q N -0.506 119.397 119.800 0.171 0.000 2.444 165 Q HA 0.026 4.365 4.340 -0.002 0.000 0.206 165 Q C -0.085 175.962 176.000 0.079 0.000 0.948 165 Q CA 0.606 56.473 55.803 0.108 0.000 0.946 165 Q CB 0.286 29.064 28.738 0.066 0.000 1.027 165 Q HN 0.462 nan 8.270 nan 0.000 0.513 166 H N 0.000 119.112 119.070 0.070 0.000 2.539 166 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 166 H CA 0.000 56.087 56.048 0.064 0.000 1.023 166 H CB 0.000 29.806 29.762 0.074 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496