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 1to4_1_C DATA FIRST_RESID -3 DATA SEQUENCE GSNXMKAVCV MTGTAGVKGV VKFTQETDNG PVHVHAEFSG LKAGKHGFHV DATA SEQUENCE HEFGDTTNGc TSAGAHFNPT KQEHGAPEDS IRHVGDLGNV VAGADGNAVY DATA SEQUENCE NATDKLISLN GSHSIIGRSM VIHENEDDLG RGGHELSKVT GNAGGRLAcG DATA SEQUENCE VVGLAAE 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 -3 G C 0.000 174.905 174.900 0.008 0.000 0.946 -3 G CA 0.000 45.104 45.100 0.007 0.000 0.502 -2 S N -0.122 115.584 115.700 0.010 0.000 2.564 -2 S HA 0.384 4.853 4.470 -0.001 0.000 0.278 -2 S C 0.691 175.300 174.600 0.014 0.000 1.333 -2 S CA -0.560 57.647 58.200 0.012 0.000 1.048 -2 S CB 0.039 63.247 63.200 0.014 0.000 0.900 -2 S HN 0.519 nan 8.310 nan 0.000 0.505 2 K N 0.925 121.364 120.400 0.064 0.000 2.498 2 K HA 0.865 5.185 4.320 -0.001 0.000 0.254 2 K C -1.292 175.372 176.600 0.106 0.000 0.933 2 K CA -0.408 55.935 56.287 0.093 0.000 0.806 2 K CB 3.218 35.759 32.500 0.068 0.000 1.301 2 K HN 0.119 nan 8.250 nan 0.000 0.432 3 A N 1.254 124.184 122.820 0.183 0.000 2.566 3 A HA 0.844 5.164 4.320 -0.001 0.000 0.292 3 A C -1.726 176.049 177.584 0.318 0.000 1.112 3 A CA -0.745 51.412 52.037 0.200 0.000 0.707 3 A CB 2.085 21.151 19.000 0.109 0.000 1.302 3 A HN 0.405 nan 8.150 nan 0.000 0.409 4 V N -0.537 119.531 119.914 0.257 0.000 3.087 4 V HA 0.713 4.833 4.120 -0.001 0.000 0.306 4 V C -1.485 174.739 176.094 0.216 0.000 1.187 4 V CA -0.292 62.141 62.300 0.222 0.000 0.999 4 V CB 1.770 33.656 31.823 0.105 0.000 1.049 4 V HN 1.788 nan 8.190 nan 0.000 0.431 5 C N 5.865 125.280 119.300 0.190 0.000 2.505 5 C HA 0.742 5.202 4.460 -0.001 0.000 0.342 5 C C -0.847 174.183 174.990 0.066 0.000 1.121 5 C CA -0.346 58.767 59.018 0.158 0.000 1.306 5 C CB 0.571 28.477 27.740 0.278 0.000 1.897 5 C HN 0.835 nan 8.230 nan 0.000 0.446 6 V N 8.040 127.978 119.914 0.041 0.000 2.364 6 V HA 0.414 4.533 4.120 -0.001 0.000 0.272 6 V C 0.253 176.359 176.094 0.021 0.000 1.036 6 V CA 0.122 62.424 62.300 0.004 0.000 0.880 6 V CB 1.191 33.015 31.823 0.002 0.000 0.991 6 V HN 0.889 nan 8.190 nan 0.000 0.460 7 M N 5.570 125.178 119.600 0.013 0.000 2.205 7 M HA 0.589 5.069 4.480 -0.001 0.000 0.344 7 M C 0.026 176.353 176.300 0.045 0.000 1.085 7 M CA -0.167 55.170 55.300 0.060 0.000 1.001 7 M CB 1.918 34.613 32.600 0.158 0.000 1.626 7 M HN 0.809 nan 8.290 nan 0.000 0.442 8 T N -0.117 114.457 114.554 0.034 0.000 2.812 8 T HA 1.003 5.352 4.350 -0.001 0.000 0.294 8 T C -0.283 174.422 174.700 0.009 0.000 1.159 8 T CA -0.562 61.549 62.100 0.019 0.000 1.008 8 T CB 2.345 71.218 68.868 0.008 0.000 1.289 8 T HN 0.891 nan 8.240 nan 0.000 0.514 9 G N -0.411 108.389 108.800 0.001 0.000 2.428 9 G HA2 0.486 4.445 3.960 -0.001 0.000 0.305 9 G HA3 0.486 4.445 3.960 -0.001 0.000 0.305 9 G C -0.146 174.749 174.900 -0.007 0.000 1.260 9 G CA 0.013 45.109 45.100 -0.008 0.000 0.853 9 G HN 1.379 nan 8.290 nan 0.000 0.480 10 T N -2.668 111.880 114.554 -0.010 0.000 3.215 10 T HA 0.558 4.907 4.350 -0.001 0.000 0.271 10 T C 1.089 175.784 174.700 -0.008 0.000 1.012 10 T CA 1.130 63.225 62.100 -0.007 0.000 0.899 10 T CB 0.844 69.709 68.868 -0.005 0.000 1.089 10 T HN 1.378 nan 8.240 nan 0.000 0.552 11 A N 0.386 123.198 122.820 -0.013 0.000 2.470 11 A HA 0.741 5.061 4.320 -0.001 0.000 0.251 11 A C 1.809 179.383 177.584 -0.017 0.000 1.245 11 A CA 0.098 52.126 52.037 -0.015 0.000 0.932 11 A CB -0.622 18.364 19.000 -0.022 0.000 1.037 11 A HN 1.291 nan 8.150 nan 0.000 0.522 12 G N -1.206 107.586 108.800 -0.014 0.000 2.159 12 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.256 12 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.256 12 G C 0.104 174.995 174.900 -0.016 0.000 0.977 12 G CA 0.264 45.357 45.100 -0.012 0.000 0.652 12 G HN 0.874 nan 8.290 nan 0.000 0.531 13 V N 1.272 121.174 119.914 -0.020 0.000 2.483 13 V HA 0.769 4.889 4.120 -0.001 0.000 0.295 13 V C 0.362 176.472 176.094 0.026 0.000 1.035 13 V CA 0.168 62.459 62.300 -0.015 0.000 0.896 13 V CB 1.764 33.545 31.823 -0.070 0.000 0.986 13 V HN 0.693 nan 8.190 nan 0.000 0.447 14 K N 2.737 123.175 120.400 0.064 0.000 2.536 14 K HA 0.943 5.262 4.320 -0.001 0.000 0.269 14 K C -0.503 176.138 176.600 0.068 0.000 0.965 14 K CA -0.786 55.537 56.287 0.060 0.000 0.860 14 K CB 2.746 35.251 32.500 0.007 0.000 1.423 14 K HN 0.925 nan 8.250 nan 0.000 0.438 15 G N 0.073 108.830 108.800 -0.070 0.000 2.506 15 G HA2 0.504 4.463 3.960 -0.001 0.000 0.292 15 G HA3 0.504 4.463 3.960 -0.001 0.000 0.292 15 G C -1.916 172.743 174.900 -0.401 0.000 1.425 15 G CA -0.707 44.127 45.100 -0.444 0.000 0.788 15 G HN 0.416 nan 8.290 nan 0.000 0.490 16 V N -0.240 119.360 119.914 -0.522 0.000 2.686 16 V HA 0.665 4.785 4.120 -0.001 0.000 0.306 16 V C -0.444 175.442 176.094 -0.347 0.000 1.065 16 V CA -0.696 61.423 62.300 -0.301 0.000 0.894 16 V CB 1.722 33.441 31.823 -0.173 0.000 1.004 16 V HN 0.743 nan 8.190 nan 0.000 0.424 17 V N 4.216 124.006 119.914 -0.208 0.000 2.555 17 V HA 0.593 4.712 4.120 -0.001 0.000 0.302 17 V C -0.252 175.692 176.094 -0.250 0.000 1.038 17 V CA -0.902 61.246 62.300 -0.253 0.000 0.887 17 V CB 1.933 33.663 31.823 -0.155 0.000 0.991 17 V HN 0.846 nan 8.190 nan 0.000 0.434 18 K N 3.535 123.741 120.400 -0.323 0.000 2.316 18 K HA 0.767 5.087 4.320 -0.001 0.000 0.251 18 K C -1.710 174.689 176.600 -0.336 0.000 0.934 18 K CA -0.437 55.745 56.287 -0.176 0.000 0.802 18 K CB 2.326 34.822 32.500 -0.007 0.000 1.171 18 K HN 0.485 nan 8.250 nan 0.000 0.426 19 F N 0.311 120.329 119.950 0.114 0.000 2.556 19 F HA 0.379 4.906 4.527 -0.001 0.000 0.314 19 F C 0.225 176.084 175.800 0.099 0.000 1.106 19 F CA -0.804 57.272 58.000 0.127 0.000 0.911 19 F CB 2.357 41.421 39.000 0.106 0.000 1.190 19 F HN 0.431 nan 8.300 nan 0.000 0.448 20 T N -0.109 114.620 114.554 0.292 0.000 2.893 20 T HA 0.641 4.991 4.350 -0.001 0.000 0.293 20 T C -1.246 173.564 174.700 0.184 0.000 1.027 20 T CA -0.795 61.406 62.100 0.169 0.000 0.988 20 T CB 2.208 71.106 68.868 0.049 0.000 1.043 20 T HN 0.725 nan 8.240 nan 0.000 0.461 21 Q N 1.142 121.015 119.800 0.122 0.000 2.263 21 Q HA 0.271 4.611 4.340 -0.001 0.000 0.266 21 Q C 0.151 176.191 176.000 0.068 0.000 1.002 21 Q CA -0.673 55.203 55.803 0.122 0.000 0.790 21 Q CB 1.852 30.658 28.738 0.115 0.000 1.272 21 Q HN 0.757 nan 8.270 nan 0.000 0.435 22 E N 1.050 121.286 120.200 0.061 0.000 2.046 22 E HA -0.027 4.323 4.350 -0.001 0.000 0.190 22 E C 0.543 177.163 176.600 0.034 0.000 0.982 22 E CA 1.496 57.916 56.400 0.032 0.000 0.800 22 E CB 0.296 30.013 29.700 0.029 0.000 0.756 22 E HN 0.767 nan 8.360 nan 0.000 0.449 23 T N -2.089 112.491 114.554 0.044 0.000 2.932 23 T HA 0.244 4.594 4.350 -0.001 0.000 0.289 23 T C 0.586 175.307 174.700 0.035 0.000 1.039 23 T CA -0.564 61.557 62.100 0.034 0.000 1.024 23 T CB 2.128 71.014 68.868 0.030 0.000 1.090 23 T HN -0.235 nan 8.240 nan 0.000 0.496 24 D N 0.592 121.006 120.400 0.024 0.000 2.170 24 D HA -0.209 4.431 4.640 -0.001 0.000 0.193 24 D C 1.360 177.672 176.300 0.020 0.000 1.004 24 D CA 1.526 55.538 54.000 0.020 0.000 0.860 24 D CB 0.123 40.929 40.800 0.011 0.000 0.931 24 D HN 0.623 nan 8.370 nan 0.000 0.448 25 N N -0.734 117.976 118.700 0.017 0.000 2.197 25 N HA 0.131 4.871 4.740 -0.001 0.000 0.228 25 N C 0.239 175.765 175.510 0.027 0.000 1.212 25 N CA 0.094 53.150 53.050 0.010 0.000 0.883 25 N CB 0.600 39.079 38.487 -0.014 0.000 1.107 25 N HN 0.140 nan 8.380 nan 0.000 0.519 26 G N 1.139 109.965 108.800 0.044 0.000 2.588 26 G HA2 0.299 4.259 3.960 -0.001 0.000 0.278 26 G HA3 0.299 4.259 3.960 -0.001 0.000 0.278 26 G C -2.480 172.469 174.900 0.082 0.000 1.307 26 G CA -0.663 44.473 45.100 0.059 0.000 1.016 26 G HN 0.092 nan 8.290 nan 0.000 0.503 27 P HA 0.209 nan 4.420 nan 0.000 0.272 27 P C -0.632 176.767 177.300 0.166 0.000 1.223 27 P CA -0.168 62.990 63.100 0.097 0.000 0.784 27 P CB 1.278 33.011 31.700 0.055 0.000 0.923 28 V N 3.174 123.184 119.914 0.160 0.000 2.459 28 V HA 0.214 4.333 4.120 -0.001 0.000 0.295 28 V C 0.012 176.255 176.094 0.247 0.000 1.029 28 V CA -0.553 61.899 62.300 0.253 0.000 0.874 28 V CB 0.655 32.625 31.823 0.244 0.000 0.985 28 V HN 0.522 nan 8.190 nan 0.000 0.438 29 H N 2.537 121.707 119.070 0.168 0.000 2.562 29 H HA 0.584 5.140 4.556 -0.000 0.000 0.314 29 H C -0.315 175.119 175.328 0.177 0.000 1.079 29 H CA -0.260 55.876 56.048 0.146 0.000 1.349 29 H CB 1.413 31.235 29.762 0.099 0.000 1.432 29 H HN 0.407 nan 8.280 nan 0.000 0.479 30 V N 3.587 123.651 119.914 0.250 0.000 2.495 30 V HA 0.244 4.364 4.120 -0.001 0.000 0.298 30 V C -0.572 175.645 176.094 0.206 0.000 1.031 30 V CA -0.720 61.684 62.300 0.172 0.000 0.871 30 V CB 1.259 33.279 31.823 0.327 0.000 0.988 30 V HN 0.836 nan 8.190 nan 0.000 0.432 31 H N 3.035 122.098 119.070 -0.013 0.000 2.744 31 H HA 0.806 5.361 4.556 -0.001 0.000 0.339 31 H C -0.581 174.716 175.328 -0.051 0.000 1.004 31 H CA 0.174 56.235 56.048 0.021 0.000 1.257 31 H CB 1.597 31.352 29.762 -0.012 0.000 1.552 31 H HN 0.949 nan 8.280 nan 0.000 0.522 32 A N 4.294 126.819 122.820 -0.493 0.000 2.435 32 A HA 0.645 4.965 4.320 -0.001 0.000 0.304 32 A C -1.122 176.098 177.584 -0.605 0.000 1.064 32 A CA -0.807 50.922 52.037 -0.514 0.000 0.727 32 A CB 1.593 20.362 19.000 -0.385 0.000 1.284 32 A HN 0.792 nan 8.150 nan 0.000 0.415 33 E N 0.372 120.169 120.200 -0.672 0.000 2.272 33 E HA 0.645 4.995 4.350 -0.001 0.000 0.269 33 E C -1.800 174.397 176.600 -0.672 0.000 0.877 33 E CA -0.189 55.941 56.400 -0.451 0.000 0.755 33 E CB 2.173 31.726 29.700 -0.245 0.000 1.192 33 E HN 0.506 nan 8.360 nan 0.000 0.422 34 F N 0.487 120.341 119.950 -0.160 0.000 2.629 34 F HA 0.547 5.074 4.527 -0.000 0.000 0.316 34 F C 0.046 175.779 175.800 -0.112 0.000 1.081 34 F CA -0.658 57.251 58.000 -0.151 0.000 0.954 34 F CB 2.199 41.074 39.000 -0.209 0.000 1.337 34 F HN 0.408 nan 8.300 nan 0.000 0.474 35 S N -0.809 114.958 115.700 0.111 0.000 2.588 35 S HA 0.684 5.154 4.470 -0.001 0.000 0.275 35 S C 0.005 174.614 174.600 0.016 0.000 1.130 35 S CA -0.345 57.878 58.200 0.038 0.000 0.855 35 S CB 1.567 64.773 63.200 0.010 0.000 1.116 35 S HN 1.817 nan 8.310 nan 0.000 0.472 36 G N 0.239 109.035 108.800 -0.007 0.000 2.159 36 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.256 36 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.256 36 G C -0.210 174.655 174.900 -0.058 0.000 0.977 36 G CA 0.249 45.334 45.100 -0.024 0.000 0.652 36 G HN 0.833 nan 8.290 nan 0.000 0.531 37 L N 0.384 121.552 121.223 -0.092 0.000 2.350 37 L HA 0.420 4.760 4.340 -0.001 0.000 0.275 37 L C 1.081 177.928 176.870 -0.038 0.000 1.099 37 L CA -0.730 54.002 54.840 -0.180 0.000 0.808 37 L CB 1.152 43.002 42.059 -0.349 0.000 1.149 37 L HN 0.173 nan 8.230 nan 0.000 0.442 38 K N 2.338 122.764 120.400 0.043 0.000 2.401 38 K HA 0.328 4.648 4.320 -0.001 0.000 0.278 38 K C -0.098 176.617 176.600 0.192 0.000 1.018 38 K CA -0.521 55.838 56.287 0.119 0.000 0.981 38 K CB 0.929 33.511 32.500 0.136 0.000 0.933 38 K HN 0.681 nan 8.250 nan 0.000 0.477 39 A N 2.983 125.861 122.820 0.097 0.000 2.565 39 A HA 0.418 4.738 4.320 -0.001 0.000 0.237 39 A C 0.656 178.274 177.584 0.056 0.000 1.053 39 A CA 0.909 52.991 52.037 0.075 0.000 0.755 39 A CB -0.606 18.417 19.000 0.037 0.000 0.980 39 A HN 1.068 nan 8.150 nan 0.000 0.506 40 G N 1.598 110.422 108.800 0.039 0.000 2.331 40 G HA2 0.085 4.044 3.960 -0.001 0.000 0.479 40 G HA3 0.085 4.044 3.960 -0.001 0.000 0.479 40 G C -0.772 174.078 174.900 -0.084 0.000 1.262 40 G CA -0.482 44.591 45.100 -0.044 0.000 1.029 40 G HN 0.842 nan 8.290 nan 0.000 0.487 41 K N 0.601 120.895 120.400 -0.176 0.000 2.143 41 K HA 0.579 4.898 4.320 -0.001 0.000 0.272 41 K C -0.778 175.590 176.600 -0.387 0.000 1.001 41 K CA -0.607 55.592 56.287 -0.148 0.000 0.915 41 K CB 0.957 33.422 32.500 -0.058 0.000 1.047 41 K HN 0.541 nan 8.250 nan 0.000 0.458 42 H N 0.501 119.545 119.070 -0.043 0.000 2.689 42 H HA 0.153 4.708 4.556 -0.000 0.000 0.346 42 H C 0.099 175.412 175.328 -0.025 0.000 1.037 42 H CA -0.866 55.150 56.048 -0.052 0.000 1.234 42 H CB 1.842 31.508 29.762 -0.159 0.000 1.572 42 H HN 0.875 nan 8.280 nan 0.000 0.524 43 G N 1.919 110.802 108.800 0.138 0.000 2.414 43 G HA2 0.147 4.106 3.960 -0.001 0.000 0.236 43 G HA3 0.147 4.106 3.960 -0.001 0.000 0.236 43 G C -0.914 173.982 174.900 -0.008 0.000 1.293 43 G CA 0.186 45.328 45.100 0.071 0.000 0.869 43 G HN 0.393 nan 8.290 nan 0.000 0.556 44 F N 2.686 122.289 119.950 -0.577 0.000 2.617 44 F HA 0.552 5.079 4.527 -0.001 0.000 0.325 44 F C -0.603 174.848 175.800 -0.580 0.000 1.179 44 F CA -1.108 56.597 58.000 -0.491 0.000 0.965 44 F CB 1.175 39.943 39.000 -0.387 0.000 1.232 44 F HN 0.658 nan 8.300 nan 0.000 0.461 45 H N 2.558 121.544 119.070 -0.140 0.000 3.008 45 H HA 0.658 5.214 4.556 -0.001 0.000 0.354 45 H C -1.340 173.892 175.328 -0.160 0.000 1.252 45 H CA -1.350 54.554 56.048 -0.240 0.000 1.117 45 H CB 1.783 31.311 29.762 -0.391 0.000 1.857 45 H HN 0.257 nan 8.280 nan 0.000 0.547 46 V N 2.399 122.308 119.914 -0.009 0.000 2.406 46 V HA 0.126 4.245 4.120 -0.001 0.000 0.272 46 V C 0.163 176.305 176.094 0.080 0.000 1.043 46 V CA -0.323 61.993 62.300 0.028 0.000 0.915 46 V CB 0.088 31.915 31.823 0.007 0.000 0.988 46 V HN 0.681 nan 8.190 nan 0.000 0.466 47 H N 3.373 122.424 119.070 -0.032 0.000 2.496 47 H HA 0.206 4.761 4.556 -0.001 0.000 0.342 47 H C 0.917 176.163 175.328 -0.136 0.000 1.170 47 H CA -0.270 55.763 56.048 -0.024 0.000 1.274 47 H CB 2.048 31.823 29.762 0.022 0.000 1.538 47 H HN 0.836 nan 8.280 nan 0.000 0.542 48 E N 2.192 122.287 120.200 -0.174 0.000 2.077 48 E HA -0.114 4.236 4.350 -0.001 0.000 0.193 48 E C -0.325 176.020 176.600 -0.426 0.000 0.989 48 E CA 1.124 57.279 56.400 -0.409 0.000 0.800 48 E CB 0.080 29.374 29.700 -0.677 0.000 0.746 48 E HN 0.297 nan 8.360 nan 0.000 0.452 49 F N 0.423 120.392 119.950 0.030 0.000 2.443 49 F HA 0.465 4.991 4.527 -0.000 0.000 0.335 49 F C 1.176 176.969 175.800 -0.011 0.000 1.104 49 F CA -0.961 57.038 58.000 -0.002 0.000 1.013 49 F CB 1.808 40.819 39.000 0.018 0.000 1.136 49 F HN -0.075 nan 8.300 nan 0.000 0.470 50 G N 1.104 109.998 108.800 0.157 0.000 3.530 50 G HA2 0.025 3.985 3.960 -0.001 0.000 0.269 50 G HA3 0.025 3.985 3.960 -0.001 0.000 0.269 50 G C -0.786 174.160 174.900 0.076 0.000 1.314 50 G CA -0.081 45.062 45.100 0.071 0.000 1.441 50 G HN 0.519 nan 8.290 nan 0.000 0.595 51 D N 0.572 121.042 120.400 0.115 0.000 2.381 51 D HA 0.292 4.931 4.640 -0.001 0.000 0.235 51 D C 0.932 177.270 176.300 0.062 0.000 1.068 51 D CA -0.481 53.563 54.000 0.074 0.000 0.832 51 D CB 1.400 42.241 40.800 0.068 0.000 1.101 51 D HN 0.060 nan 8.370 nan 0.000 0.515 52 T N -0.368 114.207 114.554 0.034 0.000 3.266 52 T HA 0.061 4.411 4.350 -0.001 0.000 0.278 52 T C 1.408 176.116 174.700 0.014 0.000 1.010 52 T CA 0.079 62.192 62.100 0.022 0.000 0.909 52 T CB -0.182 68.694 68.868 0.015 0.000 1.122 52 T HN 0.303 nan 8.240 nan 0.000 0.536 53 T N -0.737 113.825 114.554 0.012 0.000 2.915 53 T HA -0.031 4.319 4.350 -0.001 0.000 0.269 53 T C 1.034 175.737 174.700 0.006 0.000 1.071 53 T CA 0.959 63.062 62.100 0.005 0.000 1.132 53 T CB -0.443 68.424 68.868 -0.001 0.000 0.878 53 T HN 0.412 nan 8.240 nan 0.000 0.479 54 N N 1.197 119.904 118.700 0.011 0.000 2.990 54 N HA 0.435 5.174 4.740 -0.001 0.000 0.288 54 N C 0.852 176.369 175.510 0.011 0.000 1.624 54 N CA 0.541 53.597 53.050 0.011 0.000 0.961 54 N CB 0.150 38.646 38.487 0.015 0.000 1.259 54 N HN 0.531 nan 8.380 nan 0.000 0.489 55 G N 0.963 109.766 108.800 0.006 0.000 2.622 55 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.307 55 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.307 55 G C 0.759 175.657 174.900 -0.004 0.000 1.226 55 G CA 0.472 45.572 45.100 -0.000 0.000 0.997 55 G HN 0.533 nan 8.290 nan 0.000 0.551 56 c N 0.383 118.973 118.600 -0.015 0.000 3.038 56 c HA 0.417 4.986 4.570 -0.001 0.000 0.279 56 c C 2.813 176.896 174.090 -0.011 0.000 1.276 56 c CA 1.086 57.394 56.329 -0.036 0.000 1.697 56 c CB -0.731 41.724 42.510 -0.093 0.000 2.032 56 c HN 0.797 nan 8.230 nan 0.000 0.636 57 T N 1.869 116.435 114.554 0.020 0.000 2.788 57 T HA -0.141 4.208 4.350 -0.001 0.000 0.268 57 T C 1.937 176.692 174.700 0.092 0.000 1.044 57 T CA 2.114 64.246 62.100 0.054 0.000 1.139 57 T CB -0.267 68.629 68.868 0.047 0.000 0.867 57 T HN 0.734 nan 8.240 nan 0.000 0.454 58 S N 1.479 117.228 115.700 0.082 0.000 2.595 58 S HA 0.179 4.648 4.470 -0.001 0.000 0.235 58 S C 2.078 176.810 174.600 0.221 0.000 0.974 58 S CA 0.500 58.770 58.200 0.116 0.000 0.942 58 S CB -0.374 62.862 63.200 0.060 0.000 0.766 58 S HN 0.493 nan 8.310 nan 0.000 0.536 59 A N 1.299 124.231 122.820 0.186 0.000 2.206 59 A HA 0.522 4.841 4.320 -0.001 0.000 0.211 59 A C 1.562 179.306 177.584 0.266 0.000 1.158 59 A CA 0.565 52.733 52.037 0.219 0.000 0.761 59 A CB -1.237 17.805 19.000 0.069 0.000 0.801 59 A HN 1.358 nan 8.150 nan 0.000 0.473 60 G N -1.384 107.605 108.800 0.316 0.000 2.598 60 G HA2 0.223 4.183 3.960 -0.001 0.000 0.244 60 G HA3 0.223 4.183 3.960 -0.001 0.000 0.244 60 G C 0.384 175.391 174.900 0.178 0.000 1.302 60 G CA -0.178 45.044 45.100 0.204 0.000 0.903 60 G HN 1.623 nan 8.290 nan 0.000 0.575 61 A N -1.231 121.573 122.820 -0.027 0.000 2.274 61 A HA 0.755 5.074 4.320 -0.001 0.000 0.297 61 A C 0.499 177.934 177.584 -0.249 0.000 1.191 61 A CA 0.160 52.136 52.037 -0.101 0.000 0.889 61 A CB 0.152 19.044 19.000 -0.180 0.000 1.294 61 A HN 0.980 nan 8.150 nan 0.000 0.506 62 H N -0.850 117.868 119.070 -0.587 0.000 2.897 62 H HA 0.083 4.638 4.556 -0.001 0.000 0.347 62 H C -0.617 174.475 175.328 -0.393 0.000 1.068 62 H CA -0.137 55.550 56.048 -0.601 0.000 1.426 62 H CB 0.374 29.798 29.762 -0.563 0.000 1.410 62 H HN 0.494 nan 8.280 nan 0.000 0.597 63 F N 3.526 123.313 119.950 -0.271 0.000 2.571 63 F HA -0.028 4.499 4.527 -0.000 0.000 0.384 63 F C 0.261 175.925 175.800 -0.226 0.000 1.058 63 F CA -0.378 57.479 58.000 -0.239 0.000 1.200 63 F CB 0.003 38.896 39.000 -0.179 0.000 1.077 63 F HN 0.482 nan 8.300 nan 0.000 0.558 64 N N 7.894 126.246 118.700 -0.580 0.000 2.687 64 N HA 0.307 5.047 4.740 -0.001 0.000 0.275 64 N C -2.191 173.025 175.510 -0.490 0.000 1.789 64 N CA -1.538 51.208 53.050 -0.506 0.000 0.806 64 N CB 0.570 38.826 38.487 -0.385 0.000 1.256 64 N HN 0.253 nan 8.380 nan 0.000 0.500 65 P HA -0.056 nan 4.420 nan 0.000 0.223 65 P C 0.851 177.997 177.300 -0.257 0.000 1.151 65 P CA 1.087 63.913 63.100 -0.457 0.000 0.787 65 P CB 0.039 31.406 31.700 -0.554 0.000 0.788 66 T N -4.029 110.360 114.554 -0.275 0.000 3.129 66 T HA 0.094 4.444 4.350 -0.001 0.000 0.251 66 T C 0.696 175.349 174.700 -0.079 0.000 1.117 66 T CA -0.249 61.777 62.100 -0.124 0.000 1.034 66 T CB -0.707 68.103 68.868 -0.096 0.000 0.968 66 T HN -0.102 nan 8.240 nan 0.000 0.526 67 K N 1.415 121.759 120.400 -0.092 0.000 3.257 67 K HA -0.154 4.166 4.320 -0.001 0.000 0.270 67 K C -0.325 176.269 176.600 -0.010 0.000 0.984 67 K CA 0.608 56.868 56.287 -0.045 0.000 0.739 67 K CB -2.103 30.374 32.500 -0.038 0.000 1.351 67 K HN 0.713 nan 8.250 nan 0.000 0.463 68 Q N -0.178 119.636 119.800 0.023 0.000 2.418 68 Q HA 0.393 4.733 4.340 -0.001 0.000 0.276 68 Q C 0.044 176.060 176.000 0.027 0.000 1.081 68 Q CA -0.997 54.809 55.803 0.005 0.000 0.864 68 Q CB 1.581 30.295 28.738 -0.039 0.000 1.384 68 Q HN 0.183 nan 8.270 nan 0.000 0.467 69 E N 0.359 120.515 120.200 -0.073 0.000 2.345 69 E HA 0.062 4.412 4.350 -0.001 0.000 0.259 69 E C -0.788 175.523 176.600 -0.481 0.000 1.117 69 E CA -0.276 56.043 56.400 -0.135 0.000 0.913 69 E CB 0.559 30.210 29.700 -0.081 0.000 1.057 69 E HN 0.366 nan 8.360 nan 0.000 0.432 70 H N -0.600 118.059 119.070 -0.685 0.000 2.815 70 H HA 0.337 4.892 4.556 -0.001 0.000 0.350 70 H C -0.057 175.075 175.328 -0.327 0.000 1.080 70 H CA 1.056 56.641 56.048 -0.771 0.000 1.433 70 H CB 0.596 30.148 29.762 -0.350 0.000 1.432 70 H HN 0.503 nan 8.280 nan 0.000 0.592 71 G N 1.429 109.710 108.800 -0.865 0.000 2.706 71 G HA2 0.562 4.521 3.960 -0.001 0.000 0.307 71 G HA3 0.562 4.521 3.960 -0.001 0.000 0.307 71 G C -1.375 173.278 174.900 -0.412 0.000 1.307 71 G CA -0.428 44.393 45.100 -0.465 0.000 0.790 71 G HN 0.868 nan 8.290 nan 0.000 0.503 72 A N -0.107 122.610 122.820 -0.172 0.000 2.322 72 A HA 0.703 5.023 4.320 -0.001 0.000 0.269 72 A C -1.197 176.356 177.584 -0.052 0.000 1.094 72 A CA -1.035 50.960 52.037 -0.069 0.000 0.807 72 A CB 0.745 19.735 19.000 -0.017 0.000 1.047 72 A HN 0.298 nan 8.150 nan 0.000 0.487 73 P HA -0.163 nan 4.420 nan 0.000 0.217 73 P C 0.544 177.850 177.300 0.010 0.000 1.148 73 P CA 1.598 64.715 63.100 0.028 0.000 0.828 73 P CB 0.173 31.924 31.700 0.085 0.000 0.783 74 E N -1.195 119.008 120.200 0.005 0.000 2.481 74 E HA -0.011 4.339 4.350 -0.001 0.000 0.195 74 E C 0.295 176.887 176.600 -0.014 0.000 1.047 74 E CA 0.364 56.763 56.400 -0.001 0.000 0.867 74 E CB -0.523 29.178 29.700 0.001 0.000 0.858 74 E HN 0.342 nan 8.360 nan 0.000 0.513 75 D N -0.096 120.286 120.400 -0.030 0.000 2.339 75 D HA 0.005 4.645 4.640 -0.001 0.000 0.245 75 D C 1.157 177.432 176.300 -0.041 0.000 1.115 75 D CA 0.142 54.118 54.000 -0.041 0.000 0.917 75 D CB 1.468 42.228 40.800 -0.066 0.000 1.192 75 D HN 0.029 nan 8.370 nan 0.000 0.428 76 S N 0.971 116.650 115.700 -0.035 0.000 2.387 76 S HA -0.057 4.412 4.470 -0.001 0.000 0.226 76 S C 1.095 175.668 174.600 -0.045 0.000 1.026 76 S CA 0.421 58.603 58.200 -0.030 0.000 0.972 76 S CB -0.070 63.116 63.200 -0.023 0.000 0.814 76 S HN 0.445 nan 8.310 nan 0.000 0.477 77 I N 3.545 124.078 120.570 -0.062 0.000 2.297 77 I HA 0.478 4.648 4.170 -0.001 0.000 0.291 77 I C 0.110 176.145 176.117 -0.136 0.000 1.033 77 I CA -0.534 60.715 61.300 -0.084 0.000 1.253 77 I CB 0.516 38.469 38.000 -0.077 0.000 1.396 77 I HN 0.415 nan 8.210 nan 0.000 0.476 78 R N 2.995 123.403 120.500 -0.153 0.000 2.728 78 R HA 0.472 4.811 4.340 -0.001 0.000 0.274 78 R C -1.376 174.819 176.300 -0.175 0.000 1.032 78 R CA -1.099 54.859 56.100 -0.237 0.000 0.866 78 R CB 1.083 31.279 30.300 -0.174 0.000 1.263 78 R HN 0.390 nan 8.270 nan 0.000 0.475 79 H N -0.194 118.805 119.070 -0.117 0.000 2.629 79 H HA 0.124 4.679 4.556 -0.000 0.000 0.357 79 H C 1.088 176.333 175.328 -0.138 0.000 1.121 79 H CA -0.566 55.411 56.048 -0.117 0.000 1.406 79 H CB 1.734 31.480 29.762 -0.028 0.000 1.456 79 H HN 0.291 nan 8.280 nan 0.000 0.579 80 V N 2.605 122.458 119.914 -0.101 0.000 2.392 80 V HA -0.223 3.897 4.120 -0.001 0.000 0.249 80 V C 2.301 178.399 176.094 0.007 0.000 1.059 80 V CA 2.360 64.576 62.300 -0.140 0.000 1.051 80 V CB -0.701 30.869 31.823 -0.421 0.000 0.658 80 V HN 1.080 nan 8.190 nan 0.000 0.455 81 G N -0.627 108.202 108.800 0.049 0.000 2.776 81 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.209 81 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.209 81 G C 0.204 175.140 174.900 0.060 0.000 1.145 81 G CA -0.023 45.128 45.100 0.084 0.000 0.791 81 G HN 0.467 nan 8.290 nan 0.000 0.530 82 D N 0.611 121.064 120.400 0.087 0.000 2.344 82 D HA 0.222 4.861 4.640 -0.001 0.000 0.253 82 D C 0.914 177.286 176.300 0.120 0.000 1.255 82 D CA 0.050 54.126 54.000 0.126 0.000 0.894 82 D CB 1.391 42.172 40.800 -0.032 0.000 1.067 82 D HN 0.097 nan 8.370 nan 0.000 0.492 83 L N 1.615 122.922 121.223 0.140 0.000 2.910 83 L HA 0.260 4.600 4.340 -0.001 0.000 0.252 83 L C 1.467 178.512 176.870 0.292 0.000 1.195 83 L CA -0.316 54.624 54.840 0.166 0.000 1.003 83 L CB -0.075 41.986 42.059 0.004 0.000 1.328 83 L HN 0.579 nan 8.230 nan 0.000 0.540 84 G N 1.207 110.155 108.800 0.247 0.000 2.527 84 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.268 84 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.268 84 G C -0.216 174.828 174.900 0.241 0.000 1.175 84 G CA -0.371 44.880 45.100 0.252 0.000 0.962 84 G HN 0.308 nan 8.290 nan 0.000 0.560 85 N N -0.499 118.356 118.700 0.258 0.000 2.272 85 N HA 0.556 5.295 4.740 -0.001 0.000 0.305 85 N C -0.699 174.950 175.510 0.231 0.000 1.103 85 N CA -0.375 52.789 53.050 0.189 0.000 0.791 85 N CB 2.313 40.874 38.487 0.124 0.000 1.356 85 N HN 0.483 nan 8.380 nan 0.000 0.486 86 V N 1.849 121.805 119.914 0.069 0.000 2.407 86 V HA 0.276 4.396 4.120 -0.001 0.000 0.278 86 V C 0.082 176.210 176.094 0.058 0.000 1.037 86 V CA -0.664 61.638 62.300 0.004 0.000 0.900 86 V CB 1.633 33.204 31.823 -0.420 0.000 0.983 86 V HN 0.314 nan 8.190 nan 0.000 0.459 87 V N 5.015 124.981 119.914 0.087 0.000 2.364 87 V HA 0.650 4.770 4.120 -0.001 0.000 0.272 87 V C 0.516 176.650 176.094 0.067 0.000 1.036 87 V CA -0.433 61.910 62.300 0.073 0.000 0.880 87 V CB 1.260 33.118 31.823 0.057 0.000 0.991 87 V HN 0.956 nan 8.190 nan 0.000 0.460 88 A N 4.225 127.100 122.820 0.091 0.000 2.305 88 A HA 0.834 5.154 4.320 -0.001 0.000 0.322 88 A C 0.620 178.236 177.584 0.054 0.000 1.187 88 A CA 0.050 52.127 52.037 0.066 0.000 0.825 88 A CB 1.017 20.061 19.000 0.072 0.000 1.164 88 A HN 0.940 nan 8.150 nan 0.000 0.498 89 G N -0.201 108.621 108.800 0.037 0.000 2.563 89 G HA2 0.474 4.434 3.960 -0.001 0.000 0.283 89 G HA3 0.474 4.434 3.960 -0.001 0.000 0.283 89 G C 1.133 176.049 174.900 0.027 0.000 1.309 89 G CA 0.136 45.254 45.100 0.029 0.000 1.022 89 G HN 1.362 nan 8.290 nan 0.000 0.501 90 A N -0.256 122.577 122.820 0.021 0.000 2.024 90 A HA -0.084 4.236 4.320 -0.001 0.000 0.220 90 A C 1.870 179.464 177.584 0.016 0.000 1.164 90 A CA 2.261 54.309 52.037 0.018 0.000 0.643 90 A CB -0.427 18.581 19.000 0.014 0.000 0.806 90 A HN 0.638 nan 8.150 nan 0.000 0.451 91 D N -2.238 118.171 120.400 0.015 0.000 2.349 91 D HA 0.247 4.886 4.640 -0.001 0.000 0.224 91 D C 1.222 177.528 176.300 0.011 0.000 1.029 91 D CA 1.004 55.011 54.000 0.011 0.000 0.879 91 D CB -0.610 40.196 40.800 0.010 0.000 0.906 91 D HN 0.802 nan 8.370 nan 0.000 0.528 92 G N -0.303 108.505 108.800 0.013 0.000 2.176 92 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.253 92 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.253 92 G C 0.036 174.939 174.900 0.005 0.000 0.979 92 G CA -0.040 45.063 45.100 0.006 0.000 0.641 92 G HN 0.448 nan 8.290 nan 0.000 0.530 93 N N 0.843 119.552 118.700 0.016 0.000 2.515 93 N HA 0.762 5.502 4.740 -0.001 0.000 0.279 93 N C 0.098 175.629 175.510 0.036 0.000 1.164 93 N CA 0.795 53.861 53.050 0.026 0.000 0.982 93 N CB 1.557 40.056 38.487 0.019 0.000 1.170 93 N HN 0.990 nan 8.380 nan 0.000 0.474 94 A N 0.439 123.296 122.820 0.061 0.000 2.549 94 A HA 0.691 5.011 4.320 -0.001 0.000 0.297 94 A C -1.483 176.143 177.584 0.070 0.000 1.061 94 A CA -0.548 51.533 52.037 0.073 0.000 0.690 94 A CB 1.127 20.170 19.000 0.072 0.000 1.287 94 A HN 0.366 nan 8.150 nan 0.000 0.402 95 V N 1.889 121.832 119.914 0.048 0.000 2.588 95 V HA 0.550 4.669 4.120 -0.001 0.000 0.304 95 V C -1.290 174.832 176.094 0.047 0.000 1.042 95 V CA -0.456 61.843 62.300 -0.002 0.000 0.877 95 V CB 1.547 33.380 31.823 0.016 0.000 0.996 95 V HN 0.889 nan 8.190 nan 0.000 0.425 96 Y N 4.781 124.981 120.300 -0.166 0.000 2.391 96 Y HA 0.648 5.197 4.550 -0.001 0.000 0.341 96 Y C -0.516 175.337 175.900 -0.079 0.000 0.965 96 Y CA -0.664 57.376 58.100 -0.100 0.000 1.067 96 Y CB 1.941 40.328 38.460 -0.121 0.000 1.199 96 Y HN 0.653 nan 8.280 nan 0.000 0.450 97 N N 4.009 122.469 118.700 -0.401 0.000 2.260 97 N HA 0.806 5.546 4.740 -0.001 0.000 0.293 97 N C -1.770 173.486 175.510 -0.423 0.000 1.058 97 N CA -0.523 52.398 53.050 -0.216 0.000 0.824 97 N CB 2.169 40.642 38.487 -0.024 0.000 1.551 97 N HN 0.803 nan 8.380 nan 0.000 0.475 98 A N 0.609 123.325 122.820 -0.174 0.000 2.612 98 A HA 0.703 5.022 4.320 -0.001 0.000 0.293 98 A C -1.162 176.403 177.584 -0.032 0.000 1.075 98 A CA -0.539 51.425 52.037 -0.121 0.000 0.680 98 A CB 1.422 20.378 19.000 -0.073 0.000 1.279 98 A HN 0.360 nan 8.150 nan 0.000 0.411 99 T N 1.361 115.862 114.554 -0.087 0.000 2.786 99 T HA 0.588 4.938 4.350 -0.001 0.000 0.283 99 T C -1.290 173.384 174.700 -0.043 0.000 0.992 99 T CA 0.044 62.039 62.100 -0.174 0.000 0.954 99 T CB 1.113 69.790 68.868 -0.317 0.000 0.934 99 T HN 0.672 nan 8.240 nan 0.000 0.440 100 D N 1.279 121.692 120.400 0.022 0.000 2.481 100 D HA 0.412 5.052 4.640 -0.001 0.000 0.244 100 D C 0.608 176.948 176.300 0.067 0.000 1.057 100 D CA -0.715 53.325 54.000 0.066 0.000 0.848 100 D CB 1.362 42.238 40.800 0.126 0.000 1.388 100 D HN 0.253 nan 8.370 nan 0.000 0.475 101 K N 2.125 122.561 120.400 0.060 0.000 2.367 101 K HA 0.231 4.550 4.320 -0.001 0.000 0.194 101 K C 1.181 177.835 176.600 0.091 0.000 1.027 101 K CA 0.132 56.458 56.287 0.064 0.000 1.075 101 K CB 0.657 33.182 32.500 0.043 0.000 0.845 101 K HN 0.401 nan 8.250 nan 0.000 0.529 102 L N 1.181 122.466 121.223 0.104 0.000 2.200 102 L HA 0.191 4.531 4.340 -0.001 0.000 0.200 102 L C 1.267 178.251 176.870 0.191 0.000 1.072 102 L CA 0.049 54.978 54.840 0.147 0.000 0.787 102 L CB -0.086 42.020 42.059 0.078 0.000 0.957 102 L HN 0.144 nan 8.230 nan 0.000 0.459 103 I N -2.560 118.098 120.570 0.147 0.000 2.882 103 I HA 0.292 4.461 4.170 -0.001 0.000 0.286 103 I C 0.233 176.440 176.117 0.149 0.000 1.139 103 I CA 0.098 61.491 61.300 0.156 0.000 1.379 103 I CB 1.146 39.215 38.000 0.115 0.000 1.410 103 I HN -0.066 nan 8.210 nan 0.000 0.594 104 S N 2.793 118.570 115.700 0.127 0.000 2.625 104 S HA 0.554 5.023 4.470 -0.001 0.000 0.271 104 S C -0.118 174.494 174.600 0.019 0.000 1.161 104 S CA -0.905 57.349 58.200 0.089 0.000 0.820 104 S CB 1.601 64.867 63.200 0.109 0.000 1.137 104 S HN 0.715 nan 8.310 nan 0.000 0.470 105 L N 1.920 123.149 121.223 0.012 0.000 2.728 105 L HA 0.479 4.819 4.340 -0.001 0.000 0.238 105 L C 0.066 176.933 176.870 -0.006 0.000 1.143 105 L CA -0.043 54.780 54.840 -0.028 0.000 0.937 105 L CB -0.245 41.808 42.059 -0.010 0.000 1.225 105 L HN 0.446 nan 8.230 nan 0.000 0.507 106 N N -0.376 118.335 118.700 0.019 0.000 2.610 106 N HA 0.518 5.258 4.740 -0.001 0.000 0.264 106 N C -0.022 175.509 175.510 0.036 0.000 1.348 106 N CA 0.369 53.431 53.050 0.021 0.000 0.819 106 N CB 2.453 40.951 38.487 0.017 0.000 1.521 106 N HN 0.069 nan 8.380 nan 0.000 0.497 107 G N 0.590 109.408 108.800 0.031 0.000 2.645 107 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.239 107 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.239 107 G C 0.882 175.835 174.900 0.089 0.000 1.331 107 G CA 0.447 45.569 45.100 0.036 0.000 0.890 107 G HN 0.849 nan 8.290 nan 0.000 0.572 108 S N -1.490 114.273 115.700 0.105 0.000 2.419 108 S HA -0.101 4.368 4.470 -0.001 0.000 0.233 108 S C 1.634 176.500 174.600 0.444 0.000 1.016 108 S CA 2.188 60.521 58.200 0.222 0.000 0.974 108 S CB -0.195 63.120 63.200 0.192 0.000 0.786 108 S HN 0.829 nan 8.310 nan 0.000 0.492 109 H N 1.357 120.525 119.070 0.163 0.000 2.526 109 H HA 0.477 5.033 4.556 -0.001 0.000 0.274 109 H C 0.670 176.161 175.328 0.272 0.000 0.999 109 H CA -0.552 55.651 56.048 0.259 0.000 1.157 109 H CB -0.418 29.416 29.762 0.120 0.000 1.407 109 H HN 0.393 nan 8.280 nan 0.000 0.568 110 S N 0.909 116.756 115.700 0.244 0.000 2.552 110 S HA 0.034 4.503 4.470 -0.001 0.000 0.289 110 S C 1.518 176.048 174.600 -0.118 0.000 1.304 110 S CA -0.398 57.834 58.200 0.054 0.000 1.063 110 S CB 0.112 63.317 63.200 0.008 0.000 0.848 110 S HN 0.531 nan 8.310 nan 0.000 0.499 111 I N 3.028 123.484 120.570 -0.191 0.000 3.956 111 I HA 0.390 4.560 4.170 -0.001 0.000 0.333 111 I C -0.202 175.735 176.117 -0.299 0.000 1.302 111 I CA -0.556 60.539 61.300 -0.341 0.000 1.122 111 I CB 0.066 37.861 38.000 -0.342 0.000 1.013 111 I HN 0.363 nan 8.210 nan 0.000 0.405 112 I N 3.759 124.201 120.570 -0.213 0.000 2.683 112 I HA 0.126 4.295 4.170 -0.001 0.000 0.286 112 I C 1.547 177.584 176.117 -0.134 0.000 1.175 112 I CA 1.314 62.523 61.300 -0.152 0.000 1.429 112 I CB -0.213 37.731 38.000 -0.093 0.000 1.371 112 I HN 0.615 nan 8.210 nan 0.000 0.569 113 G N 6.161 114.901 108.800 -0.101 0.000 2.176 113 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.253 113 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.253 113 G C 0.631 175.482 174.900 -0.082 0.000 0.979 113 G CA -0.097 44.960 45.100 -0.070 0.000 0.641 113 G HN 0.589 nan 8.290 nan 0.000 0.530 114 R N -0.054 120.361 120.500 -0.142 0.000 2.740 114 R HA 0.751 5.091 4.340 -0.001 0.000 0.223 114 R C 0.230 176.486 176.300 -0.073 0.000 1.362 114 R CA 0.048 56.058 56.100 -0.150 0.000 1.069 114 R CB 0.850 30.951 30.300 -0.333 0.000 1.739 114 R HN 0.512 nan 8.270 nan 0.000 0.533 115 S N 0.325 116.002 115.700 -0.039 0.000 2.500 115 S HA 0.520 4.990 4.470 -0.001 0.000 0.301 115 S C -0.330 174.288 174.600 0.030 0.000 1.092 115 S CA -0.999 57.207 58.200 0.011 0.000 1.030 115 S CB 1.523 64.740 63.200 0.027 0.000 1.031 115 S HN 0.238 nan 8.310 nan 0.000 0.483 116 M N 2.805 122.438 119.600 0.055 0.000 2.233 116 M HA 0.533 5.013 4.480 -0.001 0.000 0.355 116 M C -0.808 175.528 176.300 0.060 0.000 1.191 116 M CA -0.872 54.470 55.300 0.070 0.000 1.101 116 M CB 1.079 33.798 32.600 0.198 0.000 1.592 116 M HN 0.616 nan 8.290 nan 0.000 0.461 117 V N 4.524 124.451 119.914 0.022 0.000 2.709 117 V HA 0.572 4.691 4.120 -0.001 0.000 0.308 117 V C -0.624 175.457 176.094 -0.022 0.000 1.062 117 V CA -0.859 61.373 62.300 -0.113 0.000 0.901 117 V CB 2.718 34.255 31.823 -0.476 0.000 1.003 117 V HN 0.852 nan 8.190 nan 0.000 0.425 118 I N 3.721 124.226 120.570 -0.108 0.000 2.404 118 I HA 0.554 4.724 4.170 -0.001 0.000 0.293 118 I C -0.339 175.627 176.117 -0.252 0.000 0.992 118 I CA -0.261 60.950 61.300 -0.148 0.000 1.149 118 I CB 1.014 38.758 38.000 -0.426 0.000 1.315 118 I HN 0.669 nan 8.210 nan 0.000 0.446 119 H N 5.359 124.430 119.070 0.001 0.000 2.544 119 H HA 0.191 4.747 4.556 -0.000 0.000 0.342 119 H C 0.265 175.680 175.328 0.146 0.000 1.185 119 H CA -0.309 55.784 56.048 0.076 0.000 1.264 119 H CB 1.666 31.510 29.762 0.136 0.000 1.607 119 H HN 0.678 nan 8.280 nan 0.000 0.550 120 E N 1.043 121.400 120.200 0.262 0.000 2.106 120 E HA -0.106 4.243 4.350 -0.001 0.000 0.192 120 E C -0.181 176.530 176.600 0.185 0.000 0.984 120 E CA 0.867 57.403 56.400 0.226 0.000 0.806 120 E CB 0.288 30.064 29.700 0.126 0.000 0.750 120 E HN 0.371 nan 8.360 nan 0.000 0.458 121 N N 0.518 119.282 118.700 0.107 0.000 2.619 121 N HA 0.132 4.872 4.740 -0.001 0.000 0.294 121 N C -1.063 174.417 175.510 -0.049 0.000 1.279 121 N CA -0.669 52.362 53.050 -0.030 0.000 0.867 121 N CB 1.187 39.666 38.487 -0.014 0.000 1.329 121 N HN 0.129 nan 8.380 nan 0.000 0.557 122 E N 0.513 120.664 120.200 -0.083 0.000 2.360 122 E HA -0.034 4.316 4.350 -0.001 0.000 0.269 122 E C -0.873 175.744 176.600 0.028 0.000 1.022 122 E CA -0.335 56.041 56.400 -0.039 0.000 0.887 122 E CB 0.581 30.254 29.700 -0.044 0.000 0.990 122 E HN 0.287 nan 8.360 nan 0.000 0.426 123 D N 3.437 123.888 120.400 0.085 0.000 2.343 123 D HA -0.047 4.592 4.640 -0.001 0.000 0.255 123 D C 0.138 176.522 176.300 0.140 0.000 1.187 123 D CA -0.332 53.764 54.000 0.159 0.000 0.875 123 D CB 0.947 41.928 40.800 0.302 0.000 1.136 123 D HN 0.503 nan 8.370 nan 0.000 0.469 124 D N 3.932 124.404 120.400 0.120 0.000 2.352 124 D HA -0.088 4.551 4.640 -0.001 0.000 0.232 124 D C 1.222 177.596 176.300 0.124 0.000 1.055 124 D CA -0.077 53.986 54.000 0.105 0.000 0.891 124 D CB -0.559 40.297 40.800 0.093 0.000 0.897 124 D HN 0.579 nan 8.370 nan 0.000 0.529 125 L N -1.458 119.880 121.223 0.193 0.000 4.001 125 L HA -0.241 4.098 4.340 -0.001 0.000 0.413 125 L C 1.366 178.296 176.870 0.100 0.000 1.185 125 L CA 0.210 55.132 54.840 0.137 0.000 0.963 125 L CB -2.195 39.904 42.059 0.068 0.000 1.976 125 L HN 0.425 nan 8.230 nan 0.000 0.939 126 G N -0.452 108.467 108.800 0.197 0.000 2.162 126 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.260 126 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.260 126 G C 0.770 175.700 174.900 0.050 0.000 0.976 126 G CA 0.656 45.831 45.100 0.126 0.000 0.655 126 G HN 0.542 nan 8.290 nan 0.000 0.533 127 R N -0.138 120.391 120.500 0.048 0.000 2.365 127 R HA 0.284 4.624 4.340 -0.001 0.000 0.223 127 R C 2.533 178.841 176.300 0.013 0.000 0.899 127 R CA 0.548 56.660 56.100 0.020 0.000 1.059 127 R CB 0.166 30.476 30.300 0.017 0.000 1.086 127 R HN 0.285 nan 8.270 nan 0.000 0.522 128 G N 0.387 109.210 108.800 0.039 0.000 2.559 128 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.216 128 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.216 128 G C 1.046 175.896 174.900 -0.084 0.000 1.126 128 G CA 0.600 45.725 45.100 0.043 0.000 0.778 128 G HN 0.421 nan 8.290 nan 0.000 0.543 129 G N -0.671 108.074 108.800 -0.090 0.000 2.179 129 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.257 129 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.257 129 G C 0.220 174.945 174.900 -0.291 0.000 1.010 129 G CA 0.428 45.422 45.100 -0.177 0.000 0.736 129 G HN 0.643 nan 8.290 nan 0.000 0.513 130 H N -1.080 117.983 119.070 -0.012 0.000 2.595 130 H HA 0.403 4.959 4.556 -0.000 0.000 0.346 130 H C 1.253 176.568 175.328 -0.022 0.000 1.181 130 H CA -0.174 55.864 56.048 -0.016 0.000 1.242 130 H CB 1.552 31.303 29.762 -0.018 0.000 1.652 130 H HN 0.159 nan 8.280 nan 0.000 0.548 131 E N 1.221 121.499 120.200 0.129 0.000 2.086 131 E HA -0.150 4.200 4.350 -0.001 0.000 0.200 131 E C 1.458 178.070 176.600 0.021 0.000 1.012 131 E CA 1.441 57.872 56.400 0.051 0.000 0.812 131 E CB -0.192 29.532 29.700 0.038 0.000 0.743 131 E HN 0.544 nan 8.360 nan 0.000 0.453 132 L N -0.114 121.118 121.223 0.016 0.000 2.592 132 L HA 0.130 4.469 4.340 -0.001 0.000 0.227 132 L C 1.970 178.805 176.870 -0.059 0.000 1.127 132 L CA 0.049 54.864 54.840 -0.041 0.000 0.884 132 L CB 0.082 42.099 42.059 -0.069 0.000 1.065 132 L HN 0.040 nan 8.230 nan 0.000 0.457 133 S N 0.438 116.141 115.700 0.004 0.000 2.365 133 S HA -0.160 4.310 4.470 -0.001 0.000 0.225 133 S C 1.709 176.313 174.600 0.007 0.000 1.039 133 S CA 1.399 59.607 58.200 0.014 0.000 1.033 133 S CB -0.079 63.151 63.200 0.051 0.000 0.887 133 S HN 0.326 nan 8.310 nan 0.000 0.447 134 K N 0.931 121.332 120.400 0.002 0.000 2.505 134 K HA 0.227 4.547 4.320 -0.001 0.000 0.192 134 K C 1.235 177.836 176.600 0.002 0.000 1.025 134 K CA 0.193 56.488 56.287 0.013 0.000 1.086 134 K CB 0.080 32.577 32.500 -0.006 0.000 0.840 134 K HN 0.317 nan 8.250 nan 0.000 0.514 135 V N -0.428 119.441 119.914 -0.074 0.000 2.854 135 V HA -0.036 4.084 4.120 -0.001 0.000 0.236 135 V C 1.723 177.603 176.094 -0.356 0.000 1.157 135 V CA 1.520 63.751 62.300 -0.115 0.000 1.187 135 V CB 0.466 32.213 31.823 -0.127 0.000 0.949 135 V HN 0.352 nan 8.190 nan 0.000 0.488 136 T N -3.236 111.006 114.554 -0.520 0.000 3.058 136 T HA 0.394 4.743 4.350 -0.001 0.000 0.278 136 T C 1.445 175.634 174.700 -0.852 0.000 0.974 136 T CA 0.971 62.602 62.100 -0.781 0.000 0.893 136 T CB 0.960 69.566 68.868 -0.437 0.000 1.138 136 T HN 1.111 nan 8.240 nan 0.000 0.529 137 G N 2.639 110.994 108.800 -0.741 0.000 2.162 137 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.260 137 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.260 137 G C 0.301 175.137 174.900 -0.107 0.000 0.976 137 G CA 0.357 45.285 45.100 -0.287 0.000 0.655 137 G HN 0.934 nan 8.290 nan 0.000 0.533 138 N N -1.659 116.951 118.700 -0.149 0.000 2.735 138 N HA -0.227 4.512 4.740 -0.001 0.000 0.248 138 N C 1.351 176.817 175.510 -0.073 0.000 1.083 138 N CA 0.895 53.892 53.050 -0.089 0.000 0.703 138 N CB -1.101 37.360 38.487 -0.043 0.000 1.005 138 N HN 1.514 nan 8.380 nan 0.000 0.550 139 A N 0.288 123.045 122.820 -0.105 0.000 2.238 139 A HA 0.435 4.755 4.320 -0.001 0.000 0.208 139 A C 1.505 179.096 177.584 0.011 0.000 1.177 139 A CA 1.665 53.660 52.037 -0.070 0.000 0.804 139 A CB -0.258 18.649 19.000 -0.154 0.000 0.823 139 A HN 1.178 nan 8.150 nan 0.000 0.482 140 G N -1.318 107.492 108.800 0.017 0.000 2.553 140 G HA2 0.156 4.116 3.960 -0.001 0.000 0.242 140 G HA3 0.156 4.116 3.960 -0.001 0.000 0.242 140 G C 0.627 175.663 174.900 0.226 0.000 1.277 140 G CA -0.232 44.922 45.100 0.089 0.000 0.910 140 G HN 1.481 nan 8.290 nan 0.000 0.576 141 G N -0.548 108.356 108.800 0.174 0.000 2.699 141 G HA2 0.477 4.436 3.960 -0.001 0.000 0.246 141 G HA3 0.477 4.436 3.960 -0.001 0.000 0.246 141 G C 0.252 175.247 174.900 0.159 0.000 1.219 141 G CA 0.041 45.233 45.100 0.154 0.000 0.866 141 G HN 0.751 nan 8.290 nan 0.000 0.572 142 R N 0.979 121.492 120.500 0.022 0.000 2.215 142 R HA 0.278 4.617 4.340 -0.001 0.000 0.336 142 R C 0.888 177.124 176.300 -0.107 0.000 0.996 142 R CA -0.515 55.491 56.100 -0.157 0.000 0.847 142 R CB 1.258 31.447 30.300 -0.185 0.000 1.127 142 R HN 0.406 nan 8.270 nan 0.000 0.465 143 L N 1.401 122.551 121.223 -0.121 0.000 2.095 143 L HA 0.156 4.496 4.340 -0.001 0.000 0.204 143 L C 0.877 177.700 176.870 -0.079 0.000 1.080 143 L CA 0.834 55.622 54.840 -0.087 0.000 0.759 143 L CB 0.018 42.009 42.059 -0.113 0.000 0.914 143 L HN 0.612 nan 8.230 nan 0.000 0.439 144 A N -1.297 121.468 122.820 -0.092 0.000 2.594 144 A HA 0.633 4.952 4.320 -0.001 0.000 0.295 144 A C -1.161 176.406 177.584 -0.029 0.000 1.071 144 A CA -0.542 51.474 52.037 -0.034 0.000 0.685 144 A CB 1.314 20.327 19.000 0.022 0.000 1.285 144 A HN 0.270 nan 8.150 nan 0.000 0.405 145 c N -1.017 117.583 118.600 -0.000 0.000 3.321 145 c HA 1.058 5.628 4.570 -0.001 0.000 0.329 145 c C 0.050 174.159 174.090 0.032 0.000 1.394 145 c CA -0.111 56.222 56.329 0.007 0.000 1.291 145 c CB 1.206 43.681 42.510 -0.057 0.000 1.606 145 c HN 2.498 nan 8.230 nan 0.000 0.463 146 G N -0.091 108.736 108.800 0.044 0.000 2.632 146 G HA2 0.612 4.571 3.960 -0.001 0.000 0.292 146 G HA3 0.612 4.571 3.960 -0.001 0.000 0.292 146 G C -1.516 173.412 174.900 0.048 0.000 1.465 146 G CA -0.412 44.715 45.100 0.046 0.000 0.824 146 G HN 1.308 nan 8.290 nan 0.000 0.509 147 V N 0.239 120.174 119.914 0.036 0.000 2.732 147 V HA 0.375 4.494 4.120 -0.001 0.000 0.297 147 V C 0.570 176.684 176.094 0.034 0.000 1.060 147 V CA -0.574 61.741 62.300 0.026 0.000 1.038 147 V CB 1.598 33.431 31.823 0.017 0.000 1.003 147 V HN 0.548 nan 8.190 nan 0.000 0.481 148 V N 3.578 123.495 119.914 0.004 0.000 2.385 148 V HA 0.599 4.719 4.120 -0.001 0.000 0.269 148 V C 0.791 176.878 176.094 -0.011 0.000 1.043 148 V CA 0.124 62.424 62.300 0.001 0.000 0.906 148 V CB 0.802 32.551 31.823 -0.123 0.000 0.995 148 V HN 1.036 nan 8.190 nan 0.000 0.467 149 G N 4.085 112.902 108.800 0.029 0.000 2.454 149 G HA2 0.671 4.631 3.960 -0.001 0.000 0.329 149 G HA3 0.671 4.631 3.960 -0.001 0.000 0.329 149 G C -0.741 174.175 174.900 0.028 0.000 1.177 149 G CA -1.005 44.106 45.100 0.019 0.000 0.951 149 G HN 0.612 nan 8.290 nan 0.000 0.485 150 L N 0.835 122.067 121.223 0.015 0.000 2.416 150 L HA 0.452 4.791 4.340 -0.001 0.000 0.272 150 L C 0.899 177.789 176.870 0.034 0.000 1.161 150 L CA -0.278 54.575 54.840 0.021 0.000 0.845 150 L CB 0.963 43.028 42.059 0.010 0.000 1.119 150 L HN 0.592 nan 8.230 nan 0.000 0.464 151 A N 2.865 125.711 122.820 0.045 0.000 2.322 151 A HA 0.817 5.136 4.320 -0.001 0.000 0.327 151 A C -0.169 177.434 177.584 0.032 0.000 1.134 151 A CA -0.582 51.480 52.037 0.043 0.000 0.831 151 A CB 1.286 20.323 19.000 0.061 0.000 1.288 151 A HN 0.756 nan 8.150 nan 0.000 0.472 152 A N 1.260 124.095 122.820 0.024 0.000 2.492 152 A HA 0.428 4.748 4.320 -0.001 0.000 0.254 152 A C 0.533 178.127 177.584 0.018 0.000 1.091 152 A CA -0.185 51.863 52.037 0.017 0.000 0.768 152 A CB -0.411 18.596 19.000 0.012 0.000 1.028 152 A HN 0.818 nan 8.150 nan 0.000 0.498 153 E N 0.000 120.209 120.200 0.015 0.000 2.725 153 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 153 E CA 0.000 56.408 56.400 0.014 0.000 0.976 153 E CB 0.000 29.707 29.700 0.012 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440