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 1fux_1_A DATA FIRST_RESID 0 DATA SEQUENCE EFQVTSNEIK TGEQLTTSHV FSGFGcEGGN TSPSLTWSGV PEGTKSFAVT DATA SEQUENCE VYDPDAPTGS GWWHWTVVNI PATVTYLPVD AGRRDGTKLP TGAVQGRNDF DATA SEQUENCE GYAGFGGAcP PKGDKPHHYQ FKVWALKTEK IPVDSNSSGA LVGYXLNANK DATA SEQUENCE IATAEITPVY EIKLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.713 176.600 0.189 0.000 1.382 0 E CA 0.000 56.469 56.400 0.115 0.000 0.976 0 E CB 0.000 29.763 29.700 0.105 0.000 0.812 1 F N 3.300 123.281 119.950 0.052 0.000 2.578 1 F HA 0.498 5.012 4.527 -0.023 0.000 0.381 1 F C 0.391 176.232 175.800 0.069 0.000 1.069 1 F CA 0.568 58.614 58.000 0.077 0.000 1.231 1 F CB 0.527 39.570 39.000 0.071 0.000 1.086 1 F HN 0.377 nan 8.300 nan 0.000 0.564 2 Q N 3.546 123.172 119.800 -0.291 0.000 2.456 2 Q HA 0.754 5.078 4.340 -0.027 0.000 0.283 2 Q C -1.641 174.173 176.000 -0.310 0.000 1.084 2 Q CA -1.131 54.529 55.803 -0.240 0.000 0.801 2 Q CB 2.944 31.640 28.738 -0.069 0.000 1.434 2 Q HN 0.559 nan 8.270 nan 0.000 0.419 3 V N 0.568 120.380 119.914 -0.171 0.000 2.888 3 V HA 0.843 4.946 4.120 -0.027 0.000 0.309 3 V C -1.342 174.748 176.094 -0.007 0.000 1.114 3 V CA -0.149 62.118 62.300 -0.056 0.000 0.940 3 V CB 2.329 34.125 31.823 -0.045 0.000 1.021 3 V HN 0.974 nan 8.190 nan 0.000 0.426 4 T N 1.989 116.561 114.554 0.030 0.000 2.887 4 T HA 0.843 5.177 4.350 -0.027 0.000 0.292 4 T C -0.549 174.168 174.700 0.028 0.000 1.087 4 T CA -0.485 61.625 62.100 0.016 0.000 1.009 4 T CB 1.787 70.658 68.868 0.005 0.000 1.203 4 T HN 1.223 nan 8.240 nan 0.000 0.518 5 S N -0.558 115.141 115.700 -0.002 0.000 2.537 5 S HA 0.405 4.859 4.470 -0.027 0.000 0.270 5 S C -0.170 174.417 174.600 -0.021 0.000 1.142 5 S CA -0.820 57.370 58.200 -0.016 0.000 0.870 5 S CB 1.408 64.552 63.200 -0.092 0.000 1.112 5 S HN 0.689 nan 8.310 nan 0.000 0.466 6 N N 1.966 120.663 118.700 -0.005 0.000 2.424 6 N HA 0.078 4.802 4.740 -0.027 0.000 0.178 6 N C 0.397 175.899 175.510 -0.013 0.000 1.060 6 N CA 0.649 53.698 53.050 -0.001 0.000 0.901 6 N CB 0.220 38.721 38.487 0.022 0.000 0.979 6 N HN 0.603 nan 8.380 nan 0.000 0.451 7 E N 0.202 120.373 120.200 -0.048 0.000 2.434 7 E HA 0.252 4.586 4.350 -0.027 0.000 0.207 7 E C 0.639 177.167 176.600 -0.120 0.000 0.929 7 E CA 0.057 56.432 56.400 -0.041 0.000 1.001 7 E CB 0.752 30.445 29.700 -0.010 0.000 1.016 7 E HN 0.405 nan 8.360 nan 0.000 0.502 8 I N -2.315 118.128 120.570 -0.211 0.000 2.892 8 I HA 0.640 4.793 4.170 -0.027 0.000 0.306 8 I C -0.792 175.243 176.117 -0.137 0.000 1.078 8 I CA -1.315 59.843 61.300 -0.237 0.000 1.032 8 I CB 2.337 40.044 38.000 -0.490 0.000 1.229 8 I HN -0.254 nan 8.210 nan 0.000 0.435 9 K N 2.221 122.571 120.400 -0.084 0.000 2.523 9 K HA 0.422 4.725 4.320 -0.027 0.000 0.257 9 K C -1.041 175.563 176.600 0.007 0.000 0.932 9 K CA -0.444 55.824 56.287 -0.031 0.000 0.812 9 K CB 2.347 34.840 32.500 -0.011 0.000 1.326 9 K HN 0.803 nan 8.250 nan 0.000 0.433 10 T N 2.057 116.627 114.554 0.027 0.000 2.905 10 T HA 0.194 4.527 4.350 -0.027 0.000 0.299 10 T C 1.145 175.888 174.700 0.072 0.000 1.024 10 T CA 1.738 63.877 62.100 0.066 0.000 1.151 10 T CB 0.394 69.300 68.868 0.064 0.000 0.987 10 T HN 0.926 nan 8.240 nan 0.000 0.535 11 G N 2.942 111.803 108.800 0.102 0.000 2.184 11 G HA2 -0.219 3.725 3.960 -0.027 0.000 0.264 11 G HA3 -0.219 3.725 3.960 -0.027 0.000 0.264 11 G C 0.036 174.980 174.900 0.073 0.000 0.975 11 G CA -0.049 45.111 45.100 0.099 0.000 0.642 11 G HN 0.691 nan 8.290 nan 0.000 0.536 12 E N 0.368 120.607 120.200 0.065 0.000 2.266 12 E HA 0.393 4.726 4.350 -0.027 0.000 0.277 12 E C 0.412 177.061 176.600 0.081 0.000 1.018 12 E CA -0.695 55.740 56.400 0.057 0.000 0.840 12 E CB 1.232 30.956 29.700 0.040 0.000 1.082 12 E HN 0.380 nan 8.360 nan 0.000 0.395 13 Q N 2.001 121.853 119.800 0.086 0.000 2.286 13 Q HA 0.004 4.328 4.340 -0.027 0.000 0.290 13 Q C -0.745 175.355 176.000 0.167 0.000 1.049 13 Q CA -0.202 55.685 55.803 0.140 0.000 0.923 13 Q CB 0.261 29.061 28.738 0.104 0.000 1.183 13 Q HN 0.264 nan 8.270 nan 0.000 0.383 14 L N 4.024 125.392 121.223 0.240 0.000 2.485 14 L HA 0.134 4.458 4.340 -0.027 0.000 0.275 14 L C 0.490 177.439 176.870 0.132 0.000 1.207 14 L CA 0.884 55.805 54.840 0.134 0.000 0.855 14 L CB 0.519 42.558 42.059 -0.034 0.000 1.114 14 L HN 0.976 nan 8.230 nan 0.000 0.485 15 T N -0.937 113.685 114.554 0.113 0.000 2.788 15 T HA 0.215 4.548 4.350 -0.027 0.000 0.280 15 T C 1.403 176.050 174.700 -0.089 0.000 0.984 15 T CA 0.049 62.167 62.100 0.030 0.000 0.972 15 T CB 0.486 69.349 68.868 -0.008 0.000 1.039 15 T HN 0.756 nan 8.240 nan 0.000 0.530 16 T N -1.794 112.704 114.554 -0.094 0.000 2.881 16 T HA -0.143 4.191 4.350 -0.027 0.000 0.270 16 T C 2.161 176.728 174.700 -0.223 0.000 1.068 16 T CA 1.408 63.430 62.100 -0.131 0.000 1.131 16 T CB -0.870 67.953 68.868 -0.076 0.000 0.871 16 T HN 0.583 nan 8.240 nan 0.000 0.479 17 S N 1.094 116.586 115.700 -0.348 0.000 2.400 17 S HA -0.181 4.272 4.470 -0.027 0.000 0.232 17 S C 1.449 175.732 174.600 -0.527 0.000 1.025 17 S CA 0.932 58.833 58.200 -0.498 0.000 0.993 17 S CB -0.589 62.147 63.200 -0.774 0.000 0.808 17 S HN 0.770 nan 8.310 nan 0.000 0.478 18 H N -0.116 118.909 119.070 -0.075 0.000 2.505 18 H HA 0.390 4.929 4.556 -0.027 0.000 0.289 18 H C -0.215 175.086 175.328 -0.044 0.000 1.052 18 H CA -0.133 55.921 56.048 0.009 0.000 1.156 18 H CB -0.297 29.463 29.762 -0.004 0.000 1.507 18 H HN 0.193 nan 8.280 nan 0.000 0.548 19 V N 1.847 121.687 119.914 -0.124 0.000 2.532 19 V HA 0.064 4.168 4.120 -0.027 0.000 0.295 19 V C 0.339 176.394 176.094 -0.065 0.000 1.041 19 V CA -0.841 61.324 62.300 -0.224 0.000 0.926 19 V CB 1.588 33.202 31.823 -0.348 0.000 0.992 19 V HN 0.072 nan 8.190 nan 0.000 0.457 20 F N 3.093 122.910 119.950 -0.220 0.000 2.535 20 F HA 0.267 4.778 4.527 -0.027 0.000 0.332 20 F C 0.865 176.536 175.800 -0.215 0.000 1.208 20 F CA 0.257 58.089 58.000 -0.280 0.000 1.330 20 F CB 0.951 39.708 39.000 -0.405 0.000 1.167 20 F HN 0.448 nan 8.300 nan 0.000 0.597 21 S N 2.706 117.724 115.700 -1.137 0.000 2.601 21 S HA 0.698 5.152 4.470 -0.027 0.000 0.312 21 S C -0.457 173.473 174.600 -1.116 0.000 1.107 21 S CA 0.372 58.098 58.200 -0.790 0.000 1.129 21 S CB -0.403 62.489 63.200 -0.514 0.000 0.982 21 S HN 1.437 nan 8.310 nan 0.000 0.469 22 G N 2.922 111.355 108.800 -0.612 0.000 2.339 22 G HA2 0.304 4.248 3.960 -0.027 0.000 0.381 22 G HA3 0.304 4.248 3.960 -0.027 0.000 0.381 22 G C -0.628 174.450 174.900 0.296 0.000 1.400 22 G CA -0.454 44.516 45.100 -0.216 0.000 1.002 22 G HN 0.764 nan 8.290 nan 0.000 0.633 23 F N -0.549 119.528 119.950 0.212 0.000 3.091 23 F HA -0.135 4.375 4.527 -0.028 0.000 0.288 23 F C 2.094 177.966 175.800 0.119 0.000 0.907 23 F CA 2.442 60.559 58.000 0.196 0.000 1.028 23 F CB -1.575 37.594 39.000 0.282 0.000 1.022 23 F HN 2.538 nan 8.300 nan 0.000 0.665 24 G N -1.854 107.083 108.800 0.228 0.000 2.162 24 G HA2 -0.313 3.631 3.960 -0.027 0.000 0.260 24 G HA3 -0.313 3.631 3.960 -0.027 0.000 0.260 24 G C 0.259 175.224 174.900 0.109 0.000 0.976 24 G CA -0.016 45.163 45.100 0.131 0.000 0.655 24 G HN 0.739 nan 8.290 nan 0.000 0.533 25 c N 0.131 118.800 118.600 0.116 0.000 2.358 25 c HA 0.657 5.210 4.570 -0.027 0.000 0.342 25 c C 0.816 174.890 174.090 -0.026 0.000 1.234 25 c CA -0.401 55.971 56.329 0.073 0.000 1.969 25 c CB 1.359 43.946 42.510 0.129 0.000 2.346 25 c HN 0.501 nan 8.230 nan 0.000 0.525 26 E N 1.017 121.197 120.200 -0.032 0.000 3.646 26 E HA 0.248 4.582 4.350 -0.027 0.000 0.211 26 E C 0.573 177.121 176.600 -0.086 0.000 1.034 26 E CA -0.187 56.170 56.400 -0.072 0.000 1.341 26 E CB 0.793 30.469 29.700 -0.039 0.000 1.202 26 E HN 0.880 nan 8.360 nan 0.000 0.447 27 G N -0.704 108.028 108.800 -0.114 0.000 2.543 27 G HA2 0.309 4.252 3.960 -0.027 0.000 0.290 27 G HA3 0.309 4.252 3.960 -0.027 0.000 0.290 27 G C 0.917 175.733 174.900 -0.140 0.000 1.310 27 G CA -0.198 44.828 45.100 -0.122 0.000 1.025 27 G HN 0.258 nan 8.290 nan 0.000 0.502 28 G N -0.901 107.817 108.800 -0.135 0.000 2.650 28 G HA2 -0.065 3.878 3.960 -0.027 0.000 0.214 28 G HA3 -0.065 3.878 3.960 -0.027 0.000 0.214 28 G C 0.933 175.779 174.900 -0.091 0.000 1.136 28 G CA 0.668 45.691 45.100 -0.128 0.000 0.789 28 G HN 0.824 nan 8.290 nan 0.000 0.536 29 N N 0.034 118.708 118.700 -0.044 0.000 2.707 29 N HA -0.158 4.565 4.740 -0.027 0.000 0.253 29 N C -0.552 175.079 175.510 0.202 0.000 0.998 29 N CA 1.087 54.194 53.050 0.094 0.000 0.751 29 N CB -1.404 37.041 38.487 -0.069 0.000 0.920 29 N HN 0.238 nan 8.380 nan 0.000 0.539 30 T N 0.177 114.803 114.554 0.121 0.000 2.829 30 T HA 0.510 4.844 4.350 -0.027 0.000 0.280 30 T C 0.046 174.519 174.700 -0.379 0.000 0.999 30 T CA -0.301 61.761 62.100 -0.062 0.000 0.983 30 T CB 1.182 69.990 68.868 -0.101 0.000 0.968 30 T HN 0.335 nan 8.240 nan 0.000 0.446 31 S N 4.254 119.441 115.700 -0.855 0.000 2.565 31 S HA 0.423 4.876 4.470 -0.027 0.000 0.276 31 S C -2.422 171.875 174.600 -0.505 0.000 1.326 31 S CA -1.219 56.158 58.200 -1.373 0.000 1.045 31 S CB 0.342 62.656 63.200 -1.476 0.000 0.918 31 S HN 0.473 nan 8.310 nan 0.000 0.505 32 P HA 0.168 nan 4.420 nan 0.000 0.274 32 P C 0.009 177.222 177.300 -0.145 0.000 1.237 32 P CA -0.438 62.460 63.100 -0.337 0.000 0.793 32 P CB 0.763 32.033 31.700 -0.717 0.000 0.977 33 S N 1.819 117.467 115.700 -0.086 0.000 2.593 33 S HA 0.456 4.909 4.470 -0.027 0.000 0.269 33 S C -0.075 174.528 174.600 0.005 0.000 1.334 33 S CA -0.400 57.766 58.200 -0.057 0.000 1.015 33 S CB -0.100 63.117 63.200 0.029 0.000 0.912 33 S HN 0.398 nan 8.310 nan 0.000 0.541 34 L N 0.998 122.250 121.223 0.047 0.000 2.493 34 L HA 0.494 4.818 4.340 -0.027 0.000 0.265 34 L C -0.893 176.106 176.870 0.214 0.000 0.954 34 L CA -0.559 54.389 54.840 0.180 0.000 0.844 34 L CB 2.754 45.011 42.059 0.330 0.000 1.302 34 L HN 0.759 nan 8.230 nan 0.000 0.405 35 T N 0.753 115.423 114.554 0.194 0.000 2.840 35 T HA 0.513 4.847 4.350 -0.027 0.000 0.287 35 T C -1.054 173.691 174.700 0.075 0.000 0.991 35 T CA -0.527 61.599 62.100 0.043 0.000 0.964 35 T CB 0.817 69.697 68.868 0.019 0.000 0.954 35 T HN 0.523 nan 8.240 nan 0.000 0.438 36 W N 2.296 123.533 121.300 -0.105 0.000 2.647 36 W HA 0.839 5.485 4.660 -0.023 0.000 0.353 36 W C -0.019 176.421 176.519 -0.131 0.000 1.080 36 W CA -1.001 56.214 57.345 -0.217 0.000 1.208 36 W CB 0.711 29.958 29.460 -0.355 0.000 1.396 36 W HN 0.724 nan 8.180 nan 0.000 0.573 37 S N -0.350 115.411 115.700 0.100 0.000 2.688 37 S HA 0.696 5.149 4.470 -0.027 0.000 0.275 37 S C 0.356 175.098 174.600 0.237 0.000 1.175 37 S CA -0.452 57.828 58.200 0.133 0.000 0.818 37 S CB 0.955 64.182 63.200 0.046 0.000 1.157 37 S HN 2.327 nan 8.310 nan 0.000 0.482 38 G N -0.118 108.824 108.800 0.237 0.000 2.176 38 G HA2 -0.158 3.786 3.960 -0.027 0.000 0.252 38 G HA3 -0.158 3.786 3.960 -0.027 0.000 0.252 38 G C 0.340 175.511 174.900 0.453 0.000 1.024 38 G CA 0.204 45.474 45.100 0.284 0.000 0.755 38 G HN 2.105 nan 8.290 nan 0.000 0.507 39 V N -0.051 120.158 119.914 0.492 0.000 2.617 39 V HA 0.533 4.637 4.120 -0.027 0.000 0.304 39 V C -0.932 175.291 176.094 0.215 0.000 1.040 39 V CA -0.815 61.779 62.300 0.490 0.000 1.149 39 V CB 0.668 32.865 31.823 0.624 0.000 0.914 39 V HN 0.286 nan 8.190 nan 0.000 0.487 40 P HA 0.273 nan 4.420 nan 0.000 0.278 40 P C -0.567 176.726 177.300 -0.012 0.000 1.238 40 P CA -0.440 62.657 63.100 -0.005 0.000 0.794 40 P CB 0.587 32.227 31.700 -0.101 0.000 0.955 41 E N 0.681 120.882 120.200 0.001 0.000 2.414 41 E HA 0.266 4.600 4.350 -0.027 0.000 0.263 41 E C 0.723 177.301 176.600 -0.036 0.000 1.000 41 E CA -0.048 56.349 56.400 -0.005 0.000 0.914 41 E CB -0.553 29.150 29.700 0.004 0.000 0.948 41 E HN 0.773 nan 8.360 nan 0.000 0.444 42 G N 2.970 111.745 108.800 -0.042 0.000 2.213 42 G HA2 -0.277 3.667 3.960 -0.027 0.000 0.236 42 G HA3 -0.277 3.667 3.960 -0.027 0.000 0.236 42 G C 0.281 175.120 174.900 -0.102 0.000 0.991 42 G CA 0.123 45.186 45.100 -0.062 0.000 0.629 42 G HN 0.686 nan 8.290 nan 0.000 0.517 43 T N 1.477 115.952 114.554 -0.131 0.000 2.867 43 T HA 0.399 4.733 4.350 -0.027 0.000 0.297 43 T C 1.251 175.813 174.700 -0.229 0.000 0.989 43 T CA 0.916 62.871 62.100 -0.241 0.000 1.159 43 T CB 0.909 69.581 68.868 -0.328 0.000 0.928 43 T HN 0.473 nan 8.240 nan 0.000 0.538 44 K N 1.146 121.396 120.400 -0.250 0.000 2.438 44 K HA 0.273 4.577 4.320 -0.027 0.000 0.206 44 K C 0.279 176.764 176.600 -0.192 0.000 1.081 44 K CA -0.294 55.889 56.287 -0.174 0.000 1.053 44 K CB 0.648 33.081 32.500 -0.112 0.000 0.908 44 K HN 0.674 nan 8.250 nan 0.000 0.556 45 S N -0.184 115.312 115.700 -0.340 0.000 2.633 45 S HA 0.533 4.986 4.470 -0.027 0.000 0.271 45 S C -1.479 172.827 174.600 -0.490 0.000 1.112 45 S CA -1.046 56.987 58.200 -0.279 0.000 0.828 45 S CB 0.572 63.708 63.200 -0.105 0.000 1.086 45 S HN 0.034 nan 8.310 nan 0.000 0.461 46 F N 0.397 120.369 119.950 0.037 0.000 2.598 46 F HA 0.950 5.467 4.527 -0.018 0.000 0.327 46 F C 0.539 176.289 175.800 -0.084 0.000 1.057 46 F CA -0.225 57.761 58.000 -0.024 0.000 0.957 46 F CB 2.286 41.269 39.000 -0.028 0.000 1.278 46 F HN 1.106 nan 8.300 nan 0.000 0.484 47 A N 0.694 123.575 122.820 0.102 0.000 2.539 47 A HA 0.866 5.170 4.320 -0.027 0.000 0.296 47 A C -1.949 175.626 177.584 -0.016 0.000 1.073 47 A CA -0.728 51.270 52.037 -0.066 0.000 0.700 47 A CB 1.714 20.563 19.000 -0.252 0.000 1.296 47 A HN 0.506 nan 8.150 nan 0.000 0.405 48 V N 1.345 121.166 119.914 -0.154 0.000 2.656 48 V HA 0.781 4.885 4.120 -0.027 0.000 0.307 48 V C 0.012 176.050 176.094 -0.094 0.000 1.051 48 V CA 0.006 62.250 62.300 -0.095 0.000 0.893 48 V CB 2.092 33.735 31.823 -0.299 0.000 0.999 48 V HN 1.269 nan 8.190 nan 0.000 0.426 49 T N 1.265 115.952 114.554 0.221 0.000 2.916 49 T HA 0.857 5.190 4.350 -0.027 0.000 0.292 49 T C -1.073 173.841 174.700 0.356 0.000 1.055 49 T CA -0.826 61.455 62.100 0.303 0.000 1.009 49 T CB 2.012 71.198 68.868 0.530 0.000 1.118 49 T HN 0.353 nan 8.240 nan 0.000 0.497 50 V N 2.339 122.505 119.914 0.419 0.000 2.569 50 V HA 0.608 4.712 4.120 -0.027 0.000 0.301 50 V C -1.616 174.727 176.094 0.414 0.000 1.044 50 V CA -0.834 61.599 62.300 0.221 0.000 0.874 50 V CB 1.254 33.097 31.823 0.033 0.000 1.002 50 V HN 0.980 nan 8.190 nan 0.000 0.424 51 Y N 3.038 123.412 120.300 0.124 0.000 2.457 51 Y HA 0.680 5.216 4.550 -0.023 0.000 0.343 51 Y C -1.108 174.802 175.900 0.018 0.000 0.994 51 Y CA -0.901 57.196 58.100 -0.005 0.000 1.031 51 Y CB 2.133 40.405 38.460 -0.313 0.000 1.246 51 Y HN 0.701 nan 8.280 nan 0.000 0.449 52 D N 7.607 127.696 120.400 -0.518 0.000 2.440 52 D HA 0.375 4.999 4.640 -0.027 0.000 0.239 52 D C -2.200 173.628 176.300 -0.788 0.000 1.084 52 D CA -2.650 51.054 54.000 -0.494 0.000 0.843 52 D CB 2.218 42.886 40.800 -0.219 0.000 1.097 52 D HN 0.317 nan 8.370 nan 0.000 0.531 53 P HA 0.017 nan 4.420 nan 0.000 0.229 53 P C 0.193 177.330 177.300 -0.272 0.000 1.160 53 P CA 0.469 63.387 63.100 -0.302 0.000 0.777 53 P CB 0.627 32.310 31.700 -0.027 0.000 0.814 54 D N -0.024 120.155 120.400 -0.369 0.000 2.340 54 D HA 0.112 4.736 4.640 -0.027 0.000 0.220 54 D C 0.933 176.928 176.300 -0.508 0.000 1.039 54 D CA 0.126 53.843 54.000 -0.472 0.000 0.866 54 D CB -0.018 40.353 40.800 -0.716 0.000 0.913 54 D HN 0.108 nan 8.370 nan 0.000 0.523 55 A N 2.573 125.206 122.820 -0.310 0.000 2.511 55 A HA 0.215 4.518 4.320 -0.027 0.000 0.242 55 A C -1.895 175.666 177.584 -0.039 0.000 1.069 55 A CA -0.765 51.227 52.037 -0.074 0.000 0.763 55 A CB 0.117 19.133 19.000 0.027 0.000 1.001 55 A HN -0.087 nan 8.150 nan 0.000 0.498 56 P HA 0.112 nan 4.420 nan 0.000 0.225 56 P C 0.348 177.675 177.300 0.044 0.000 1.813 56 P CA 0.223 63.334 63.100 0.018 0.000 1.013 56 P CB -0.176 31.544 31.700 0.033 0.000 1.961 57 T N -4.080 110.504 114.554 0.050 0.000 2.986 57 T HA 0.350 4.684 4.350 -0.027 0.000 0.264 57 T C 1.340 176.067 174.700 0.046 0.000 0.964 57 T CA 0.674 62.821 62.100 0.077 0.000 0.895 57 T CB -0.092 68.865 68.868 0.148 0.000 1.163 57 T HN 0.259 nan 8.240 nan 0.000 0.517 58 G N 1.699 110.515 108.800 0.027 0.000 2.213 58 G HA2 -0.268 3.675 3.960 -0.027 0.000 0.236 58 G HA3 -0.268 3.675 3.960 -0.027 0.000 0.236 58 G C 0.733 175.650 174.900 0.028 0.000 0.991 58 G CA 0.547 45.661 45.100 0.022 0.000 0.629 58 G HN 1.638 nan 8.290 nan 0.000 0.517 59 S N -0.765 114.954 115.700 0.031 0.000 3.082 59 S HA 0.582 5.036 4.470 -0.027 0.000 0.253 59 S C 1.636 176.257 174.600 0.034 0.000 0.961 59 S CA 0.983 59.215 58.200 0.053 0.000 1.129 59 S CB 0.712 63.948 63.200 0.060 0.000 1.083 59 S HN 2.466 nan 8.310 nan 0.000 0.605 60 G N 1.595 110.368 108.800 -0.045 0.000 2.564 60 G HA2 -0.233 3.710 3.960 -0.027 0.000 0.273 60 G HA3 -0.233 3.710 3.960 -0.027 0.000 0.273 60 G C -0.612 174.162 174.900 -0.210 0.000 1.242 60 G CA 0.139 45.074 45.100 -0.274 0.000 0.951 60 G HN 0.918 nan 8.290 nan 0.000 0.564 61 W N -0.066 120.773 121.300 -0.769 0.000 3.326 61 W HA 0.520 5.165 4.660 -0.023 0.000 0.333 61 W C -1.589 174.614 176.519 -0.527 0.000 1.108 61 W CA -1.618 55.399 57.345 -0.546 0.000 1.245 61 W CB 1.015 30.180 29.460 -0.491 0.000 1.331 61 W HN 0.575 nan 8.180 nan 0.000 0.464 62 W N 5.753 126.810 121.300 -0.404 0.000 2.358 62 W HA 0.230 4.879 4.660 -0.018 0.000 0.307 62 W C 1.518 177.923 176.519 -0.190 0.000 1.203 62 W CA -0.168 57.123 57.345 -0.090 0.000 1.279 62 W CB 0.595 29.981 29.460 -0.123 0.000 1.264 62 W HN 0.370 nan 8.180 nan 0.000 0.474 63 H N 1.135 120.412 119.070 0.344 0.000 2.520 63 H HA 0.014 4.553 4.556 -0.028 0.000 0.279 63 H C -0.486 175.018 175.328 0.292 0.000 0.990 63 H CA 0.917 57.129 56.048 0.274 0.000 1.288 63 H CB 0.669 30.531 29.762 0.165 0.000 1.446 63 H HN 0.374 nan 8.280 nan 0.000 0.538 64 W N 1.306 122.774 121.300 0.279 0.000 3.419 64 W HA 0.270 4.919 4.660 -0.018 0.000 0.298 64 W C -1.368 175.272 176.519 0.200 0.000 1.260 64 W CA -0.942 56.544 57.345 0.235 0.000 1.199 64 W CB 0.851 30.544 29.460 0.388 0.000 1.349 64 W HN -0.130 nan 8.180 nan 0.000 0.557 65 T N 1.647 116.248 114.554 0.079 0.000 2.921 65 T HA 0.770 5.104 4.350 -0.027 0.000 0.297 65 T C -1.744 172.724 174.700 -0.387 0.000 1.013 65 T CA -0.747 61.224 62.100 -0.214 0.000 0.990 65 T CB 1.383 70.103 68.868 -0.247 0.000 1.023 65 T HN 0.426 nan 8.240 nan 0.000 0.447 66 V N 3.244 122.856 119.914 -0.504 0.000 2.623 66 V HA 0.819 4.922 4.120 -0.027 0.000 0.304 66 V C 0.094 176.034 176.094 -0.256 0.000 1.054 66 V CA -0.767 61.307 62.300 -0.378 0.000 0.882 66 V CB 1.321 32.862 31.823 -0.471 0.000 1.002 66 V HN 1.180 nan 8.190 nan 0.000 0.424 67 V N 1.162 120.980 119.914 -0.161 0.000 3.156 67 V HA 0.759 4.863 4.120 -0.027 0.000 0.311 67 V C 0.115 176.175 176.094 -0.056 0.000 1.208 67 V CA -0.966 61.251 62.300 -0.138 0.000 1.063 67 V CB 2.010 33.724 31.823 -0.182 0.000 1.098 67 V HN 0.775 nan 8.190 nan 0.000 0.452 68 N N -0.445 118.230 118.700 -0.042 0.000 2.747 68 N HA -0.159 4.565 4.740 -0.027 0.000 0.249 68 N C -0.370 175.178 175.510 0.063 0.000 1.107 68 N CA 1.190 54.239 53.050 -0.001 0.000 0.707 68 N CB -1.613 36.867 38.487 -0.011 0.000 1.054 68 N HN 0.812 nan 8.380 nan 0.000 0.555 69 I N 1.323 121.964 120.570 0.118 0.000 2.517 69 I HA 0.106 4.259 4.170 -0.027 0.000 0.285 69 I C -1.663 174.626 176.117 0.288 0.000 1.106 69 I CA -1.415 60.029 61.300 0.240 0.000 1.402 69 I CB 0.429 38.642 38.000 0.354 0.000 1.399 69 I HN -0.174 nan 8.210 nan 0.000 0.535 70 P HA -0.074 nan 4.420 nan 0.000 0.266 70 P C 0.384 177.888 177.300 0.340 0.000 1.193 70 P CA 0.041 63.266 63.100 0.208 0.000 0.770 70 P CB 0.730 32.527 31.700 0.161 0.000 0.836 71 A N 2.768 125.711 122.820 0.205 0.000 2.125 71 A HA -0.143 4.161 4.320 -0.027 0.000 0.219 71 A C 1.649 179.478 177.584 0.408 0.000 1.156 71 A CA 2.068 54.242 52.037 0.229 0.000 0.671 71 A CB -1.513 17.503 19.000 0.026 0.000 0.794 71 A HN 0.627 nan 8.150 nan 0.000 0.459 72 T N -2.142 112.578 114.554 0.277 0.000 3.113 72 T HA 0.262 4.596 4.350 -0.027 0.000 0.256 72 T C 0.591 175.407 174.700 0.193 0.000 1.131 72 T CA 0.490 62.717 62.100 0.212 0.000 1.074 72 T CB -0.739 68.206 68.868 0.128 0.000 0.944 72 T HN 0.641 nan 8.240 nan 0.000 0.516 73 V N 1.735 121.804 119.914 0.259 0.000 2.472 73 V HA 0.704 4.808 4.120 -0.027 0.000 0.290 73 V C 0.440 176.449 176.094 -0.142 0.000 1.037 73 V CA -0.038 62.320 62.300 0.097 0.000 0.908 73 V CB 1.714 33.612 31.823 0.125 0.000 0.985 73 V HN 0.395 nan 8.190 nan 0.000 0.454 74 T N 2.185 116.421 114.554 -0.531 0.000 3.339 74 T HA 0.378 4.712 4.350 -0.027 0.000 0.292 74 T C -0.543 173.185 174.700 -1.621 0.000 1.012 74 T CA -0.095 61.182 62.100 -1.371 0.000 0.937 74 T CB -0.533 67.855 68.868 -0.798 0.000 1.164 74 T HN 1.071 nan 8.240 nan 0.000 0.509 75 Y N 0.557 120.067 120.300 -1.318 0.000 2.521 75 Y HA 0.590 5.124 4.550 -0.027 0.000 0.332 75 Y C -2.441 173.296 175.900 -0.272 0.000 1.121 75 Y CA -2.103 55.534 58.100 -0.771 0.000 1.037 75 Y CB 1.350 39.577 38.460 -0.388 0.000 1.330 75 Y HN 0.183 nan 8.280 nan 0.000 0.452 76 L N 8.073 128.922 121.223 -0.623 0.000 2.333 76 L HA 0.571 4.894 4.340 -0.027 0.000 0.280 76 L C -2.428 173.860 176.870 -0.970 0.000 1.004 76 L CA -1.927 52.651 54.840 -0.436 0.000 0.820 76 L CB 2.311 44.430 42.059 0.099 0.000 1.247 76 L HN 0.464 nan 8.230 nan 0.000 0.416 77 P HA 0.112 nan 4.420 nan 0.000 0.276 77 P C -0.269 176.933 177.300 -0.163 0.000 1.252 77 P CA -0.387 62.445 63.100 -0.447 0.000 0.802 77 P CB 1.010 32.661 31.700 -0.083 0.000 1.035 78 V N 1.625 121.501 119.914 -0.063 0.000 2.694 78 V HA -0.085 4.019 4.120 -0.027 0.000 0.306 78 V C 1.254 177.316 176.094 -0.053 0.000 1.054 78 V CA 1.470 63.742 62.300 -0.047 0.000 1.161 78 V CB -0.993 30.827 31.823 -0.005 0.000 0.916 78 V HN 0.830 nan 8.190 nan 0.000 0.490 79 D N 2.598 122.934 120.400 -0.107 0.000 3.076 79 D HA -0.234 4.390 4.640 -0.027 0.000 0.218 79 D C 1.354 177.629 176.300 -0.042 0.000 1.156 79 D CA 1.212 55.150 54.000 -0.102 0.000 0.921 79 D CB -0.920 39.849 40.800 -0.052 0.000 1.113 79 D HN 0.824 nan 8.370 nan 0.000 0.418 80 A N 0.013 122.839 122.820 0.010 0.000 2.070 80 A HA 0.169 4.472 4.320 -0.027 0.000 0.220 80 A C 2.210 179.946 177.584 0.253 0.000 1.159 80 A CA 1.816 53.939 52.037 0.143 0.000 0.656 80 A CB -0.398 18.744 19.000 0.235 0.000 0.800 80 A HN 0.513 nan 8.150 nan 0.000 0.453 81 G N 0.130 108.987 108.800 0.096 0.000 3.262 81 G HA2 0.212 4.155 3.960 -0.027 0.000 0.228 81 G HA3 0.212 4.155 3.960 -0.027 0.000 0.228 81 G C 0.597 175.572 174.900 0.125 0.000 1.197 81 G CA -0.192 44.987 45.100 0.130 0.000 0.819 81 G HN 0.771 nan 8.290 nan 0.000 0.531 82 R N 0.115 120.673 120.500 0.097 0.000 2.570 82 R HA 0.178 4.501 4.340 -0.027 0.000 0.277 82 R C 1.424 177.816 176.300 0.155 0.000 1.039 82 R CA -0.253 55.908 56.100 0.102 0.000 1.065 82 R CB 0.576 30.905 30.300 0.049 0.000 0.964 82 R HN 0.314 nan 8.270 nan 0.000 0.428 83 R N 1.198 121.790 120.500 0.153 0.000 2.237 83 R HA -0.131 4.193 4.340 -0.027 0.000 0.219 83 R C 0.362 176.729 176.300 0.112 0.000 1.080 83 R CA 1.542 57.749 56.100 0.177 0.000 0.995 83 R CB -0.289 30.089 30.300 0.130 0.000 0.875 83 R HN 0.811 nan 8.270 nan 0.000 0.462 84 D N 0.242 120.683 120.400 0.069 0.000 2.371 84 D HA 0.013 4.637 4.640 -0.027 0.000 0.221 84 D C 1.231 177.573 176.300 0.071 0.000 0.986 84 D CA 0.800 54.833 54.000 0.055 0.000 0.899 84 D CB -0.073 40.744 40.800 0.028 0.000 0.902 84 D HN 0.421 nan 8.370 nan 0.000 0.530 85 G N 0.015 108.874 108.800 0.098 0.000 2.155 85 G HA2 -0.371 3.572 3.960 -0.027 0.000 0.257 85 G HA3 -0.371 3.572 3.960 -0.027 0.000 0.257 85 G C 1.127 176.079 174.900 0.087 0.000 0.983 85 G CA 1.171 46.335 45.100 0.106 0.000 0.676 85 G HN 0.623 nan 8.290 nan 0.000 0.528 86 T N -2.549 112.048 114.554 0.070 0.000 3.035 86 T HA 0.193 4.526 4.350 -0.027 0.000 0.268 86 T C 1.613 176.350 174.700 0.060 0.000 1.109 86 T CA 1.528 63.662 62.100 0.056 0.000 1.119 86 T CB 0.011 68.903 68.868 0.040 0.000 0.900 86 T HN 0.468 nan 8.240 nan 0.000 0.503 87 K N 0.100 120.545 120.400 0.074 0.000 2.469 87 K HA 0.402 4.706 4.320 -0.027 0.000 0.204 87 K C -0.069 176.592 176.600 0.101 0.000 1.047 87 K CA -0.272 56.060 56.287 0.075 0.000 1.072 87 K CB 0.606 33.142 32.500 0.060 0.000 0.863 87 K HN 0.327 nan 8.250 nan 0.000 0.530 88 L N 3.204 124.498 121.223 0.118 0.000 2.349 88 L HA 0.232 4.556 4.340 -0.027 0.000 0.275 88 L C -2.109 174.828 176.870 0.113 0.000 1.115 88 L CA -1.878 53.046 54.840 0.140 0.000 0.820 88 L CB 0.686 42.833 42.059 0.147 0.000 1.135 88 L HN -0.098 nan 8.230 nan 0.000 0.445 89 P HA 0.041 nan 4.420 nan 0.000 0.268 89 P C -0.553 176.807 177.300 0.099 0.000 1.205 89 P CA -0.322 62.843 63.100 0.109 0.000 0.771 89 P CB 0.308 32.085 31.700 0.128 0.000 0.858 90 T N -0.473 114.132 114.554 0.085 0.000 2.928 90 T HA 0.342 4.676 4.350 -0.027 0.000 0.305 90 T C 1.262 176.008 174.700 0.076 0.000 1.035 90 T CA 0.426 62.570 62.100 0.073 0.000 1.145 90 T CB 0.021 68.925 68.868 0.061 0.000 0.963 90 T HN 0.862 nan 8.240 nan 0.000 0.545 91 G N 1.823 110.662 108.800 0.065 0.000 2.258 91 G HA2 -0.007 3.936 3.960 -0.027 0.000 0.233 91 G HA3 -0.007 3.936 3.960 -0.027 0.000 0.233 91 G C 0.358 175.292 174.900 0.057 0.000 1.006 91 G CA -0.071 45.063 45.100 0.058 0.000 0.620 91 G HN 1.557 nan 8.290 nan 0.000 0.511 92 A N -0.377 122.486 122.820 0.071 0.000 2.304 92 A HA 0.819 5.123 4.320 -0.027 0.000 0.271 92 A C 0.012 177.627 177.584 0.051 0.000 1.091 92 A CA 0.392 52.467 52.037 0.063 0.000 0.812 92 A CB 1.508 20.560 19.000 0.087 0.000 1.056 92 A HN 1.258 nan 8.150 nan 0.000 0.489 93 V N 1.235 121.165 119.914 0.027 0.000 2.841 93 V HA 0.341 4.444 4.120 -0.027 0.000 0.310 93 V C -0.612 175.490 176.094 0.013 0.000 1.090 93 V CA -0.590 61.725 62.300 0.025 0.000 0.930 93 V CB 1.973 33.797 31.823 0.003 0.000 1.014 93 V HN 1.009 nan 8.190 nan 0.000 0.425 94 Q N 1.741 121.575 119.800 0.056 0.000 2.282 94 Q HA 0.642 4.966 4.340 -0.027 0.000 0.260 94 Q C 0.244 176.265 176.000 0.035 0.000 0.964 94 Q CA -0.468 55.378 55.803 0.072 0.000 0.880 94 Q CB 2.436 31.308 28.738 0.225 0.000 1.286 94 Q HN 0.923 nan 8.270 nan 0.000 0.445 95 G N 1.228 110.014 108.800 -0.024 0.000 2.557 95 G HA2 0.323 4.266 3.960 -0.027 0.000 0.292 95 G HA3 0.323 4.266 3.960 -0.027 0.000 0.292 95 G C -0.714 174.168 174.900 -0.029 0.000 1.237 95 G CA -0.582 44.476 45.100 -0.069 0.000 0.978 95 G HN 0.507 nan 8.290 nan 0.000 0.498 96 R N 0.205 120.662 120.500 -0.072 0.000 2.340 96 R HA 0.142 4.466 4.340 -0.027 0.000 0.300 96 R C 0.277 176.511 176.300 -0.111 0.000 1.069 96 R CA -0.501 55.564 56.100 -0.058 0.000 0.984 96 R CB 0.318 30.580 30.300 -0.064 0.000 1.003 96 R HN 0.739 nan 8.270 nan 0.000 0.459 97 N N 2.003 120.634 118.700 -0.116 0.000 2.405 97 N HA 0.011 4.734 4.740 -0.027 0.000 0.269 97 N C -0.122 175.214 175.510 -0.290 0.000 1.249 97 N CA -0.382 52.579 53.050 -0.150 0.000 0.974 97 N CB 0.521 38.945 38.487 -0.105 0.000 1.204 97 N HN 0.409 nan 8.380 nan 0.000 0.565 98 D N -1.032 119.006 120.400 -0.604 0.000 2.317 98 D HA 0.017 4.640 4.640 -0.027 0.000 0.211 98 D C 0.989 176.853 176.300 -0.728 0.000 0.966 98 D CA 0.657 54.035 54.000 -1.038 0.000 0.876 98 D CB -0.283 39.181 40.800 -2.226 0.000 0.927 98 D HN 0.493 nan 8.370 nan 0.000 0.519 99 F N 0.113 119.963 119.950 -0.167 0.000 2.502 99 F HA 0.118 4.628 4.527 -0.028 0.000 0.298 99 F C 1.999 177.875 175.800 0.127 0.000 1.111 99 F CA 0.746 58.801 58.000 0.091 0.000 1.445 99 F CB 0.182 39.105 39.000 -0.129 0.000 1.081 99 F HN 0.049 nan 8.300 nan 0.000 0.558 100 G N -0.509 108.381 108.800 0.150 0.000 2.143 100 G HA2 -0.228 3.715 3.960 -0.027 0.000 0.175 100 G HA3 -0.228 3.715 3.960 -0.027 0.000 0.175 100 G C -0.299 174.754 174.900 0.255 0.000 1.004 100 G CA -0.167 45.037 45.100 0.174 0.000 0.671 100 G HN 0.482 nan 8.290 nan 0.000 0.512 101 Y N -2.324 118.071 120.300 0.158 0.000 2.609 101 Y HA 0.819 5.353 4.550 -0.026 0.000 0.342 101 Y C 0.011 175.996 175.900 0.141 0.000 1.058 101 Y CA -1.617 56.564 58.100 0.136 0.000 1.055 101 Y CB 1.161 39.705 38.460 0.139 0.000 1.292 101 Y HN 0.747 nan 8.280 nan 0.000 0.476 102 A N 1.835 124.842 122.820 0.312 0.000 2.650 102 A HA 0.751 5.054 4.320 -0.027 0.000 0.320 102 A C 0.287 178.094 177.584 0.372 0.000 1.466 102 A CA 0.469 52.648 52.037 0.237 0.000 1.099 102 A CB -1.201 17.904 19.000 0.176 0.000 1.136 102 A HN 1.742 nan 8.150 nan 0.000 0.532 103 G N 0.432 109.458 108.800 0.377 0.000 2.316 103 G HA2 0.398 4.341 3.960 -0.027 0.000 0.296 103 G HA3 0.398 4.341 3.960 -0.027 0.000 0.296 103 G C -1.052 174.044 174.900 0.327 0.000 1.399 103 G CA -0.871 44.518 45.100 0.481 0.000 0.833 103 G HN 0.849 nan 8.290 nan 0.000 0.565 104 F N 1.357 121.218 119.950 -0.148 0.000 2.456 104 F HA 0.609 5.118 4.527 -0.029 0.000 0.358 104 F C 0.632 176.437 175.800 0.008 0.000 1.095 104 F CA 0.527 58.240 58.000 -0.477 0.000 1.216 104 F CB 1.219 39.617 39.000 -1.004 0.000 1.125 104 F HN 0.645 nan 8.300 nan 0.000 0.549 105 G N 4.306 112.719 108.800 -0.645 0.000 2.609 105 G HA2 0.512 4.456 3.960 -0.027 0.000 0.308 105 G HA3 0.512 4.456 3.960 -0.027 0.000 0.308 105 G C -0.259 174.213 174.900 -0.714 0.000 1.369 105 G CA -0.360 44.457 45.100 -0.471 0.000 0.958 105 G HN 1.087 nan 8.290 nan 0.000 0.499 106 G N 0.361 108.894 108.800 -0.445 0.000 2.553 106 G HA2 0.626 4.569 3.960 -0.027 0.000 0.278 106 G HA3 0.626 4.569 3.960 -0.027 0.000 0.278 106 G C 0.621 175.481 174.900 -0.066 0.000 1.349 106 G CA 0.214 45.155 45.100 -0.265 0.000 1.037 106 G HN 1.163 nan 8.290 nan 0.000 0.508 107 A N -2.067 120.577 122.820 -0.292 0.000 2.386 107 A HA 0.452 4.756 4.320 -0.027 0.000 0.248 107 A C 0.253 177.829 177.584 -0.012 0.000 1.082 107 A CA 0.289 52.107 52.037 -0.364 0.000 0.789 107 A CB 0.385 18.853 19.000 -0.887 0.000 1.025 107 A HN 1.490 nan 8.150 nan 0.000 0.490 108 c N 4.028 122.713 118.600 0.141 0.000 3.079 108 c HA 0.394 4.947 4.570 -0.027 0.000 0.246 108 c C -2.641 171.506 174.090 0.096 0.000 1.025 108 c CA -1.223 55.201 56.329 0.159 0.000 1.081 108 c CB -0.596 42.039 42.510 0.208 0.000 1.757 108 c HN 0.841 nan 8.230 nan 0.000 0.646 109 P HA 0.406 nan 4.420 nan 0.000 0.274 109 P C -2.684 174.563 177.300 -0.088 0.000 1.237 109 P CA -0.929 62.059 63.100 -0.187 0.000 0.793 109 P CB 0.110 31.509 31.700 -0.502 0.000 0.977 110 P HA 0.079 nan 4.420 nan 0.000 0.266 110 P C -0.082 177.200 177.300 -0.030 0.000 1.195 110 P CA 0.202 63.292 63.100 -0.017 0.000 0.768 110 P CB 0.230 31.940 31.700 0.016 0.000 0.838 111 K N 1.777 122.172 120.400 -0.008 0.000 2.448 111 K HA 0.218 4.522 4.320 -0.027 0.000 0.278 111 K C 1.356 177.945 176.600 -0.018 0.000 1.009 111 K CA 0.821 57.098 56.287 -0.017 0.000 0.995 111 K CB -0.374 32.124 32.500 -0.003 0.000 0.917 111 K HN 0.859 nan 8.250 nan 0.000 0.481 112 G N 2.130 110.911 108.800 -0.031 0.000 2.179 112 G HA2 -0.255 3.689 3.960 -0.027 0.000 0.260 112 G HA3 -0.255 3.689 3.960 -0.027 0.000 0.260 112 G C 0.132 175.027 174.900 -0.009 0.000 0.977 112 G CA 0.399 45.487 45.100 -0.020 0.000 0.641 112 G HN 0.674 nan 8.290 nan 0.000 0.533 113 D N 1.133 121.529 120.400 -0.007 0.000 2.360 113 D HA 0.456 5.079 4.640 -0.027 0.000 0.242 113 D C 1.278 177.605 176.300 0.046 0.000 1.184 113 D CA 0.029 54.052 54.000 0.038 0.000 0.930 113 D CB 0.475 41.324 40.800 0.082 0.000 1.161 113 D HN 0.666 nan 8.370 nan 0.000 0.447 114 K N 0.763 121.219 120.400 0.094 0.000 2.336 114 K HA 0.275 4.579 4.320 -0.027 0.000 0.262 114 K C -2.444 174.241 176.600 0.142 0.000 0.992 114 K CA -1.063 55.280 56.287 0.094 0.000 0.927 114 K CB -0.303 32.256 32.500 0.099 0.000 0.956 114 K HN 0.099 nan 8.250 nan 0.000 0.495 115 P HA -0.015 nan 4.420 nan 0.000 0.266 115 P C -0.936 176.419 177.300 0.091 0.000 1.195 115 P CA 0.209 63.326 63.100 0.028 0.000 0.768 115 P CB 0.358 32.020 31.700 -0.063 0.000 0.838 116 H N 0.974 119.965 119.070 -0.131 0.000 2.502 116 H HA 0.293 4.833 4.556 -0.028 0.000 0.338 116 H C -0.168 174.866 175.328 -0.490 0.000 1.155 116 H CA -0.645 55.252 56.048 -0.252 0.000 1.237 116 H CB 0.900 30.462 29.762 -0.333 0.000 1.534 116 H HN 0.540 nan 8.280 nan 0.000 0.523 117 H N 1.762 120.713 119.070 -0.198 0.000 2.597 117 H HA 0.126 4.665 4.556 -0.028 0.000 0.303 117 H C -0.970 174.214 175.328 -0.240 0.000 1.057 117 H CA -0.306 55.685 56.048 -0.095 0.000 1.261 117 H CB 0.045 29.775 29.762 -0.053 0.000 1.397 117 H HN 0.444 nan 8.280 nan 0.000 0.461 118 Y N 2.159 122.582 120.300 0.205 0.000 2.404 118 Y HA 0.155 4.688 4.550 -0.029 0.000 0.344 118 Y C 0.283 176.351 175.900 0.280 0.000 0.970 118 Y CA -0.715 57.491 58.100 0.177 0.000 1.180 118 Y CB 0.662 39.241 38.460 0.199 0.000 1.138 118 Y HN 0.518 nan 8.280 nan 0.000 0.510 119 Q N 3.763 123.726 119.800 0.272 0.000 2.337 119 Q HA 0.284 4.608 4.340 -0.027 0.000 0.255 119 Q C -1.320 174.845 176.000 0.276 0.000 0.997 119 Q CA -0.268 55.708 55.803 0.288 0.000 0.925 119 Q CB 0.557 29.422 28.738 0.213 0.000 1.212 119 Q HN 0.505 nan 8.270 nan 0.000 0.436 120 F N 2.711 122.802 119.950 0.236 0.000 2.371 120 F HA 0.325 4.836 4.527 -0.026 0.000 0.363 120 F C 0.336 176.237 175.800 0.167 0.000 1.122 120 F CA -0.526 57.626 58.000 0.253 0.000 1.129 120 F CB 0.985 40.117 39.000 0.220 0.000 1.173 120 F HN 0.286 nan 8.300 nan 0.000 0.489 121 K N 3.215 123.787 120.400 0.287 0.000 2.397 121 K HA 0.719 5.022 4.320 -0.027 0.000 0.253 121 K C -1.680 174.991 176.600 0.118 0.000 0.932 121 K CA -0.606 55.755 56.287 0.124 0.000 0.795 121 K CB 1.656 34.186 32.500 0.051 0.000 1.159 121 K HN 0.395 nan 8.250 nan 0.000 0.424 122 V N 3.927 123.834 119.914 -0.013 0.000 2.472 122 V HA 0.482 4.586 4.120 -0.027 0.000 0.290 122 V C -1.067 175.095 176.094 0.113 0.000 1.037 122 V CA -0.649 61.647 62.300 -0.007 0.000 0.908 122 V CB 0.851 32.493 31.823 -0.303 0.000 0.985 122 V HN 0.698 nan 8.190 nan 0.000 0.454 123 W N 2.138 123.470 121.300 0.053 0.000 2.587 123 W HA 0.761 5.413 4.660 -0.013 0.000 0.324 123 W C -0.005 176.512 176.519 -0.003 0.000 1.040 123 W CA -0.808 56.568 57.345 0.051 0.000 1.222 123 W CB 1.642 31.081 29.460 -0.036 0.000 1.381 123 W HN 0.639 nan 8.180 nan 0.000 0.483 124 A N 4.733 127.538 122.820 -0.024 0.000 2.249 124 A HA 0.818 5.122 4.320 -0.027 0.000 0.314 124 A C -0.913 176.544 177.584 -0.213 0.000 1.290 124 A CA -0.494 51.351 52.037 -0.320 0.000 0.893 124 A CB 0.117 18.687 19.000 -0.717 0.000 1.165 124 A HN 0.714 nan 8.150 nan 0.000 0.530 125 L N 2.384 123.463 121.223 -0.240 0.000 2.330 125 L HA 0.472 4.795 4.340 -0.027 0.000 0.271 125 L C 1.369 178.130 176.870 -0.181 0.000 1.013 125 L CA -0.801 53.945 54.840 -0.156 0.000 0.816 125 L CB 2.054 44.034 42.059 -0.132 0.000 1.287 125 L HN 0.907 nan 8.230 nan 0.000 0.435 126 K N -0.705 119.620 120.400 -0.125 0.000 2.505 126 K HA 0.152 4.456 4.320 -0.027 0.000 0.192 126 K C -0.420 176.122 176.600 -0.097 0.000 1.025 126 K CA 0.209 56.430 56.287 -0.109 0.000 1.086 126 K CB -0.080 32.371 32.500 -0.082 0.000 0.840 126 K HN 0.589 nan 8.250 nan 0.000 0.514 127 T N 0.513 115.005 114.554 -0.104 0.000 2.893 127 T HA 0.071 4.404 4.350 -0.027 0.000 0.291 127 T C 0.266 174.911 174.700 -0.091 0.000 1.028 127 T CA -0.864 61.185 62.100 -0.086 0.000 0.995 127 T CB 2.280 71.101 68.868 -0.078 0.000 1.051 127 T HN 0.216 nan 8.240 nan 0.000 0.470 128 E N 1.042 121.201 120.200 -0.068 0.000 2.072 128 E HA -0.029 4.305 4.350 -0.027 0.000 0.190 128 E C 0.011 176.581 176.600 -0.050 0.000 0.982 128 E CA 0.812 57.178 56.400 -0.057 0.000 0.803 128 E CB 0.279 29.957 29.700 -0.036 0.000 0.755 128 E HN 0.191 nan 8.360 nan 0.000 0.453 129 K N 0.901 121.271 120.400 -0.049 0.000 2.468 129 K HA 0.357 4.661 4.320 -0.027 0.000 0.252 129 K C -0.619 175.946 176.600 -0.058 0.000 0.932 129 K CA -0.718 55.541 56.287 -0.046 0.000 0.794 129 K CB 2.061 34.542 32.500 -0.032 0.000 1.241 129 K HN 0.196 nan 8.250 nan 0.000 0.428 130 I N -0.476 120.053 120.570 -0.069 0.000 2.474 130 I HA 0.500 4.653 4.170 -0.027 0.000 0.294 130 I C -2.153 173.922 176.117 -0.070 0.000 1.005 130 I CA -2.473 58.781 61.300 -0.078 0.000 1.113 130 I CB 2.009 39.944 38.000 -0.109 0.000 1.289 130 I HN 0.225 nan 8.210 nan 0.000 0.436 131 P HA 0.065 nan 4.420 nan 0.000 0.249 131 P C -0.419 176.841 177.300 -0.067 0.000 1.737 131 P CA 0.144 63.211 63.100 -0.055 0.000 1.128 131 P CB 0.277 31.950 31.700 -0.047 0.000 1.942 132 V N 2.306 122.177 119.914 -0.072 0.000 2.715 132 V HA 0.766 4.869 4.120 -0.027 0.000 0.310 132 V C -0.833 175.227 176.094 -0.058 0.000 1.054 132 V CA -0.718 61.532 62.300 -0.083 0.000 0.928 132 V CB 2.489 34.241 31.823 -0.119 0.000 1.007 132 V HN 0.368 nan 8.190 nan 0.000 0.437 133 D N 2.468 122.836 120.400 -0.055 0.000 2.781 133 D HA 0.379 5.003 4.640 -0.027 0.000 0.295 133 D C 0.870 177.157 176.300 -0.022 0.000 1.143 133 D CA 0.221 54.204 54.000 -0.029 0.000 1.076 133 D CB 1.029 41.816 40.800 -0.021 0.000 1.444 133 D HN 0.643 nan 8.370 nan 0.000 0.567 134 S N -1.105 114.597 115.700 0.003 0.000 2.474 134 S HA -0.104 4.349 4.470 -0.027 0.000 0.235 134 S C 0.844 175.447 174.600 0.004 0.000 0.997 134 S CA 0.528 58.741 58.200 0.021 0.000 0.949 134 S CB -0.583 62.648 63.200 0.050 0.000 0.766 134 S HN 0.448 nan 8.310 nan 0.000 0.517 135 N N 1.424 120.115 118.700 -0.015 0.000 2.336 135 N HA 0.183 4.907 4.740 -0.027 0.000 0.189 135 N C -0.495 174.978 175.510 -0.062 0.000 1.113 135 N CA 0.131 53.164 53.050 -0.028 0.000 0.858 135 N CB 0.203 38.675 38.487 -0.024 0.000 0.970 135 N HN 0.294 nan 8.380 nan 0.000 0.471 136 S N 1.304 116.955 115.700 -0.082 0.000 2.481 136 S HA 0.070 4.524 4.470 -0.027 0.000 0.282 136 S C 0.796 175.293 174.600 -0.172 0.000 1.243 136 S CA -0.461 57.664 58.200 -0.125 0.000 1.078 136 S CB 0.418 63.534 63.200 -0.140 0.000 0.916 136 S HN 0.332 nan 8.310 nan 0.000 0.495 137 S N 3.339 118.928 115.700 -0.185 0.000 2.580 137 S HA 0.259 4.713 4.470 -0.027 0.000 0.266 137 S C 1.666 176.015 174.600 -0.418 0.000 1.354 137 S CA -0.316 57.739 58.200 -0.242 0.000 1.008 137 S CB 0.512 63.599 63.200 -0.188 0.000 0.898 137 S HN 0.714 nan 8.310 nan 0.000 0.555 138 G N 0.865 109.287 108.800 -0.629 0.000 2.440 138 G HA2 -0.063 3.881 3.960 -0.027 0.000 0.218 138 G HA3 -0.063 3.881 3.960 -0.027 0.000 0.218 138 G C 1.591 175.717 174.900 -1.290 0.000 1.154 138 G CA 0.852 45.087 45.100 -1.441 0.000 0.767 138 G HN 1.152 nan 8.290 nan 0.000 0.552 139 A N 0.420 122.912 122.820 -0.546 0.000 1.908 139 A HA 0.013 4.316 4.320 -0.027 0.000 0.218 139 A C 2.361 179.836 177.584 -0.182 0.000 1.181 139 A CA 1.787 53.727 52.037 -0.161 0.000 0.627 139 A CB -0.462 18.548 19.000 0.015 0.000 0.818 139 A HN 0.479 nan 8.150 nan 0.000 0.445 140 L N -0.052 121.037 121.223 -0.224 0.000 2.046 140 L HA -0.098 4.226 4.340 -0.027 0.000 0.208 140 L C 2.374 179.131 176.870 -0.187 0.000 1.077 140 L CA 1.920 56.657 54.840 -0.172 0.000 0.747 140 L CB -0.611 41.343 42.059 -0.176 0.000 0.896 140 L HN 0.151 nan 8.230 nan 0.000 0.432 141 V N 0.114 119.827 119.914 -0.335 0.000 2.343 141 V HA -0.194 3.909 4.120 -0.027 0.000 0.247 141 V C 2.631 178.480 176.094 -0.407 0.000 1.051 141 V CA 1.749 63.820 62.300 -0.382 0.000 1.036 141 V CB -1.614 29.912 31.823 -0.496 0.000 0.654 141 V HN 0.624 nan 8.190 nan 0.000 0.451 142 G N -1.699 106.831 108.800 -0.450 0.000 2.432 142 G HA2 -0.253 3.691 3.960 -0.027 0.000 0.219 142 G HA3 -0.253 3.691 3.960 -0.027 0.000 0.219 142 G C 0.778 175.587 174.900 -0.151 0.000 1.135 142 G CA 0.640 45.565 45.100 -0.291 0.000 0.767 142 G HN 0.512 nan 8.290 nan 0.000 0.550 146 N N 1.526 120.123 118.700 -0.173 0.000 2.223 146 N HA -0.071 4.652 4.740 -0.027 0.000 0.185 146 N C 1.620 177.085 175.510 -0.075 0.000 1.016 146 N CA 1.647 54.720 53.050 0.037 0.000 0.863 146 N CB 0.059 38.549 38.487 0.006 0.000 0.983 146 N HN 0.424 nan 8.380 nan 0.000 0.429 147 A N 0.588 123.289 122.820 -0.200 0.000 2.066 147 A HA 0.002 4.305 4.320 -0.027 0.000 0.218 147 A C 1.582 179.101 177.584 -0.108 0.000 1.157 147 A CA 0.931 52.856 52.037 -0.187 0.000 0.670 147 A CB -0.021 18.828 19.000 -0.253 0.000 0.804 147 A HN 0.257 nan 8.150 nan 0.000 0.453 148 N N -0.895 117.750 118.700 -0.092 0.000 2.177 148 N HA 0.055 4.779 4.740 -0.027 0.000 0.218 148 N C -0.029 175.463 175.510 -0.031 0.000 1.182 148 N CA -0.080 52.927 53.050 -0.072 0.000 0.882 148 N CB 0.499 38.927 38.487 -0.099 0.000 1.052 148 N HN 0.420 nan 8.380 nan 0.000 0.519 149 K N 1.574 121.996 120.400 0.037 0.000 2.451 149 K HA 0.102 4.406 4.320 -0.027 0.000 0.280 149 K C 0.880 177.481 176.600 0.001 0.000 1.020 149 K CA 0.175 56.523 56.287 0.102 0.000 1.008 149 K CB 0.689 33.303 32.500 0.190 0.000 0.917 149 K HN -0.008 nan 8.250 nan 0.000 0.478 150 I N 2.052 122.593 120.570 -0.048 0.000 2.899 150 I HA 0.143 4.297 4.170 -0.027 0.000 0.257 150 I C 0.538 176.593 176.117 -0.103 0.000 1.115 150 I CA 0.052 61.296 61.300 -0.093 0.000 1.451 150 I CB 0.497 38.409 38.000 -0.148 0.000 1.251 150 I HN 0.622 nan 8.210 nan 0.000 0.456 151 A N 0.396 123.120 122.820 -0.160 0.000 2.609 151 A HA 0.686 4.990 4.320 -0.027 0.000 0.291 151 A C -0.632 176.894 177.584 -0.096 0.000 1.096 151 A CA -0.236 51.719 52.037 -0.136 0.000 0.684 151 A CB 1.446 20.347 19.000 -0.166 0.000 1.282 151 A HN 0.186 nan 8.150 nan 0.000 0.412 152 T N -1.785 112.784 114.554 0.026 0.000 2.896 152 T HA 0.908 5.241 4.350 -0.027 0.000 0.297 152 T C -0.517 174.269 174.700 0.145 0.000 1.108 152 T CA -0.062 62.047 62.100 0.015 0.000 1.004 152 T CB 1.680 70.244 68.868 -0.506 0.000 1.159 152 T HN 2.327 nan 8.240 nan 0.000 0.499 153 A N 1.594 124.433 122.820 0.031 0.000 2.475 153 A HA 0.894 5.197 4.320 -0.027 0.000 0.301 153 A C -0.716 176.816 177.584 -0.086 0.000 1.059 153 A CA -0.888 51.098 52.037 -0.085 0.000 0.710 153 A CB 1.571 20.400 19.000 -0.285 0.000 1.288 153 A HN 1.201 nan 8.150 nan 0.000 0.408 154 E N 1.103 121.281 120.200 -0.038 0.000 2.413 154 E HA 0.720 5.053 4.350 -0.027 0.000 0.277 154 E C -1.737 174.903 176.600 0.066 0.000 0.958 154 E CA -0.762 55.657 56.400 0.032 0.000 0.779 154 E CB 1.673 31.390 29.700 0.029 0.000 1.278 154 E HN 0.482 nan 8.360 nan 0.000 0.456 155 I N 1.099 121.750 120.570 0.135 0.000 2.474 155 I HA 0.324 4.478 4.170 -0.027 0.000 0.294 155 I C -0.650 175.592 176.117 0.210 0.000 1.005 155 I CA -0.802 60.568 61.300 0.117 0.000 1.113 155 I CB 2.403 40.428 38.000 0.041 0.000 1.289 155 I HN 0.518 nan 8.210 nan 0.000 0.436 156 T N 5.768 120.430 114.554 0.180 0.000 3.241 156 T HA 0.315 4.649 4.350 -0.027 0.000 0.387 156 T C -2.504 172.335 174.700 0.231 0.000 1.451 156 T CA -1.232 61.020 62.100 0.254 0.000 1.363 156 T CB 0.442 69.441 68.868 0.219 0.000 1.074 156 T HN 0.309 nan 8.240 nan 0.000 0.598 157 P HA 0.414 nan 4.420 nan 0.000 0.274 157 P C -0.221 177.246 177.300 0.279 0.000 1.256 157 P CA -0.421 62.791 63.100 0.186 0.000 0.795 157 P CB 0.874 32.632 31.700 0.095 0.000 1.038 158 V N -2.643 117.400 119.914 0.215 0.000 3.126 158 V HA 0.750 4.854 4.120 -0.027 0.000 0.314 158 V C -1.384 174.915 176.094 0.342 0.000 1.138 158 V CA -0.914 61.503 62.300 0.195 0.000 1.034 158 V CB 1.962 33.758 31.823 -0.045 0.000 1.075 158 V HN 0.575 nan 8.190 nan 0.000 0.442 159 Y N 0.035 120.452 120.300 0.194 0.000 2.521 159 Y HA 0.698 5.232 4.550 -0.027 0.000 0.332 159 Y C -0.859 175.081 175.900 0.067 0.000 1.121 159 Y CA -0.407 57.763 58.100 0.117 0.000 1.037 159 Y CB 1.939 40.434 38.460 0.057 0.000 1.330 159 Y HN 1.082 nan 8.280 nan 0.000 0.452 160 E N 5.498 125.314 120.200 -0.640 0.000 2.366 160 E HA 0.628 4.961 4.350 -0.027 0.000 0.278 160 E C -1.929 174.275 176.600 -0.660 0.000 0.923 160 E CA -0.742 55.380 56.400 -0.464 0.000 0.761 160 E CB 1.767 31.324 29.700 -0.237 0.000 1.231 160 E HN 0.647 nan 8.360 nan 0.000 0.443 161 I N 2.714 123.062 120.570 -0.370 0.000 2.437 161 I HA 0.347 4.500 4.170 -0.027 0.000 0.279 161 I C 0.255 176.294 176.117 -0.130 0.000 1.028 161 I CA -0.664 60.496 61.300 -0.234 0.000 1.142 161 I CB 1.210 39.144 38.000 -0.110 0.000 1.266 161 I HN 0.513 nan 8.210 nan 0.000 0.461 162 K N 5.378 125.713 120.400 -0.108 0.000 2.295 162 K HA 0.370 4.674 4.320 -0.027 0.000 0.270 162 K C 0.655 177.230 176.600 -0.041 0.000 1.011 162 K CA -0.120 56.128 56.287 -0.065 0.000 0.953 162 K CB 0.523 32.990 32.500 -0.055 0.000 0.956 162 K HN 0.676 nan 8.250 nan 0.000 0.477 163 L N 0.501 121.708 121.223 -0.027 0.000 2.017 163 L HA 0.095 4.418 4.340 -0.027 0.000 0.208 163 L C 1.545 178.407 176.870 -0.013 0.000 1.073 163 L CA 2.348 57.178 54.840 -0.016 0.000 0.745 163 L CB -0.201 41.852 42.059 -0.010 0.000 0.894 163 L HN 1.051 nan 8.230 nan 0.000 0.432 164 E N 0.000 120.191 120.200 -0.014 0.000 2.725 164 E HA 0.000 4.334 4.350 -0.027 0.000 0.291 164 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 164 E CB 0.000 nan 29.700 nan 0.000 0.812 164 E HN 0.000 nan 8.360 nan 0.000 0.440