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 2jfb_1_I DATA FIRST_RESID 12 DATA SEQUENCE KYDGSKLRIG ILHARWNRKI IDALVAGAVK RLQEFGVKEE NIIIETVPGS DATA SEQUENCE FELPYGSKLF VEKQKRLGKP LDAIIPIGVL IKGSTMHFEY ICDSTTHQLM DATA SEQUENCE KLNFELGIPV IFGVLTCLTD EQAEARAGLI EGKMHNHGED WGAAAVEMAT DATA SEQUENCE KFN 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.276 176.600 -0.541 0.000 0.988 12 K CA 0.000 56.011 56.287 -0.459 0.000 0.838 12 K CB 0.000 32.365 32.500 -0.226 0.000 1.064 13 Y N 0.270 120.705 120.300 0.225 0.000 2.409 13 Y HA 0.308 4.858 4.550 -0.000 0.000 0.343 13 Y C 0.073 176.118 175.900 0.240 0.000 0.973 13 Y CA -0.964 57.255 58.100 0.199 0.000 1.064 13 Y CB 1.895 40.444 38.460 0.149 0.000 1.207 13 Y HN 0.438 nan 8.280 nan 0.000 0.452 14 D N 1.523 122.077 120.400 0.256 0.000 2.317 14 D HA 0.346 4.986 4.640 -0.000 0.000 0.234 14 D C 0.511 176.906 176.300 0.158 0.000 1.112 14 D CA -0.233 53.872 54.000 0.175 0.000 0.840 14 D CB 1.244 42.100 40.800 0.093 0.000 1.078 14 D HN 0.812 nan 8.370 nan 0.000 0.486 15 G N 1.851 110.752 108.800 0.169 0.000 3.575 15 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.273 15 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.273 15 G C 1.222 176.168 174.900 0.078 0.000 1.053 15 G CA 0.228 45.393 45.100 0.108 0.000 0.803 15 G HN 0.474 nan 8.290 nan 0.000 0.528 16 S N 0.533 116.275 115.700 0.071 0.000 2.402 16 S HA -0.029 4.441 4.470 -0.000 0.000 0.229 16 S C 1.620 176.241 174.600 0.035 0.000 1.021 16 S CA 0.719 58.949 58.200 0.050 0.000 0.974 16 S CB -0.054 63.171 63.200 0.042 0.000 0.800 16 S HN 0.298 nan 8.310 nan 0.000 0.484 17 K N 0.839 121.258 120.400 0.031 0.000 2.493 17 K HA 0.404 4.724 4.320 -0.000 0.000 0.207 17 K C -0.556 176.051 176.600 0.013 0.000 1.033 17 K CA -0.109 56.190 56.287 0.020 0.000 1.161 17 K CB 0.110 32.621 32.500 0.018 0.000 0.873 17 K HN 0.387 nan 8.250 nan 0.000 0.491 18 L N 0.590 121.821 121.223 0.014 0.000 2.334 18 L HA 0.475 4.815 4.340 -0.000 0.000 0.273 18 L C -0.181 176.687 176.870 -0.004 0.000 1.013 18 L CA -1.047 53.793 54.840 -0.001 0.000 0.816 18 L CB 1.775 43.830 42.059 -0.005 0.000 1.278 18 L HN -0.017 nan 8.230 nan 0.000 0.431 19 R N 3.047 123.534 120.500 -0.020 0.000 2.310 19 R HA 0.560 4.900 4.340 -0.000 0.000 0.324 19 R C -1.239 175.028 176.300 -0.054 0.000 0.955 19 R CA -0.597 55.487 56.100 -0.027 0.000 0.830 19 R CB 0.947 31.229 30.300 -0.029 0.000 1.154 19 R HN 0.445 nan 8.270 nan 0.000 0.458 20 I N 3.286 123.830 120.570 -0.044 0.000 2.441 20 I HA 0.394 4.564 4.170 -0.000 0.000 0.295 20 I C 0.662 176.732 176.117 -0.078 0.000 0.994 20 I CA -0.642 60.619 61.300 -0.065 0.000 1.144 20 I CB 1.539 39.520 38.000 -0.032 0.000 1.314 20 I HN 0.721 nan 8.210 nan 0.000 0.445 21 G N 6.337 115.034 108.800 -0.173 0.000 2.379 21 G HA2 0.737 4.697 3.960 -0.000 0.000 0.327 21 G HA3 0.737 4.697 3.960 -0.000 0.000 0.327 21 G C -0.759 174.110 174.900 -0.051 0.000 1.145 21 G CA -0.423 44.535 45.100 -0.237 0.000 0.905 21 G HN 0.485 nan 8.290 nan 0.000 0.466 22 I N 1.683 122.353 120.570 0.166 0.000 2.389 22 I HA 0.308 4.478 4.170 -0.000 0.000 0.288 22 I C -0.866 175.458 176.117 0.345 0.000 0.999 22 I CA -0.714 60.713 61.300 0.212 0.000 1.129 22 I CB 2.064 40.185 38.000 0.201 0.000 1.288 22 I HN 0.229 nan 8.210 nan 0.000 0.444 23 L N 8.140 129.523 121.223 0.266 0.000 2.319 23 L HA 0.518 4.858 4.340 -0.000 0.000 0.281 23 L C -0.734 176.199 176.870 0.105 0.000 1.005 23 L CA -0.015 54.930 54.840 0.175 0.000 0.828 23 L CB 0.665 42.866 42.059 0.236 0.000 1.227 23 L HN 0.656 nan 8.230 nan 0.000 0.415 24 H N 3.637 122.733 119.070 0.043 0.000 2.622 24 H HA 0.905 5.461 4.556 -0.000 0.000 0.363 24 H C -0.489 174.847 175.328 0.012 0.000 1.151 24 H CA -0.514 55.551 56.048 0.028 0.000 1.184 24 H CB 1.146 30.934 29.762 0.042 0.000 1.643 24 H HN 0.748 nan 8.280 nan 0.000 0.531 25 A N 2.338 125.256 122.820 0.162 0.000 2.346 25 A HA 0.300 4.620 4.320 -0.000 0.000 0.252 25 A C 0.867 178.547 177.584 0.159 0.000 1.089 25 A CA -0.633 51.477 52.037 0.120 0.000 0.797 25 A CB 0.336 19.441 19.000 0.175 0.000 1.047 25 A HN 0.941 nan 8.150 nan 0.000 0.494 26 R N -0.782 119.704 120.500 -0.022 0.000 2.335 26 R HA 0.051 4.391 4.340 -0.000 0.000 0.210 26 R C -0.772 175.430 176.300 -0.163 0.000 0.892 26 R CA -0.146 55.886 56.100 -0.114 0.000 1.048 26 R CB 0.260 30.398 30.300 -0.270 0.000 1.067 26 R HN 0.785 nan 8.270 nan 0.000 0.524 27 W N 2.552 123.907 121.300 0.092 0.000 2.218 27 W HA 0.129 4.789 4.660 0.000 0.000 0.326 27 W C 0.370 176.934 176.519 0.075 0.000 1.276 27 W CA -0.232 57.161 57.345 0.080 0.000 1.210 27 W CB 0.420 29.934 29.460 0.090 0.000 1.143 27 W HN 0.107 nan 8.180 nan 0.000 0.563 28 N N 1.710 120.611 118.700 0.336 0.000 2.708 28 N HA -0.235 4.505 4.740 -0.000 0.000 0.255 28 N C 0.969 176.553 175.510 0.123 0.000 1.046 28 N CA 0.655 53.820 53.050 0.192 0.000 0.715 28 N CB -0.915 37.674 38.487 0.170 0.000 0.895 28 N HN 0.445 nan 8.380 nan 0.000 0.545 29 R N 1.733 122.290 120.500 0.094 0.000 2.081 29 R HA -0.040 4.300 4.340 -0.000 0.000 0.235 29 R C 2.088 178.398 176.300 0.017 0.000 1.131 29 R CA 2.052 58.178 56.100 0.042 0.000 0.960 29 R CB -0.172 30.141 30.300 0.022 0.000 0.856 29 R HN 0.530 nan 8.270 nan 0.000 0.436 30 K N -0.030 120.386 120.400 0.027 0.000 2.032 30 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 30 K C 1.936 178.539 176.600 0.006 0.000 1.048 30 K CA 2.048 58.342 56.287 0.013 0.000 0.927 30 K CB -0.211 32.300 32.500 0.019 0.000 0.712 30 K HN 0.243 nan 8.250 nan 0.000 0.441 31 I N 1.045 121.628 120.570 0.021 0.000 2.353 31 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 31 I C 2.255 178.381 176.117 0.016 0.000 1.119 31 I CA 0.453 61.764 61.300 0.019 0.000 1.417 31 I CB -0.177 37.844 38.000 0.036 0.000 1.078 31 I HN 0.174 nan 8.210 nan 0.000 0.421 32 I N 1.035 121.614 120.570 0.016 0.000 2.163 32 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 32 I C 2.151 178.202 176.117 -0.110 0.000 1.085 32 I CA 1.906 63.191 61.300 -0.025 0.000 1.347 32 I CB -1.127 36.856 38.000 -0.029 0.000 1.044 32 I HN 0.266 nan 8.210 nan 0.000 0.408 33 D N 0.831 121.164 120.400 -0.112 0.000 2.117 33 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 33 D C 2.242 178.503 176.300 -0.065 0.000 0.987 33 D CA 1.500 55.429 54.000 -0.119 0.000 0.829 33 D CB -0.088 40.668 40.800 -0.075 0.000 0.961 33 D HN 0.318 nan 8.370 nan 0.000 0.460 34 A N 0.359 123.157 122.820 -0.038 0.000 1.933 34 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 34 A C 2.335 179.905 177.584 -0.024 0.000 1.175 34 A CA 0.830 52.852 52.037 -0.026 0.000 0.628 34 A CB -0.688 18.299 19.000 -0.022 0.000 0.814 34 A HN 0.210 nan 8.150 nan 0.000 0.444 35 L N -0.695 120.521 121.223 -0.011 0.000 2.056 35 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 35 L C 2.535 179.439 176.870 0.057 0.000 1.078 35 L CA 1.009 55.862 54.840 0.022 0.000 0.749 35 L CB -0.558 41.589 42.059 0.146 0.000 0.901 35 L HN 0.245 nan 8.230 nan 0.000 0.433 36 V N 0.099 120.026 119.914 0.022 0.000 2.261 36 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 36 V C 2.781 178.894 176.094 0.031 0.000 1.047 36 V CA 1.825 64.141 62.300 0.026 0.000 1.015 36 V CB -0.912 30.863 31.823 -0.080 0.000 0.642 36 V HN 0.479 nan 8.190 nan 0.000 0.446 37 A N 0.496 123.318 122.820 0.004 0.000 1.948 37 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 37 A C 2.389 179.984 177.584 0.019 0.000 1.177 37 A CA 2.181 54.225 52.037 0.011 0.000 0.636 37 A CB -1.246 17.753 19.000 -0.001 0.000 0.815 37 A HN 0.559 nan 8.150 nan 0.000 0.449 38 G N -0.783 108.022 108.800 0.008 0.000 2.402 38 G HA2 0.039 3.999 3.960 -0.000 0.000 0.216 38 G HA3 0.039 3.999 3.960 -0.000 0.000 0.216 38 G C 1.749 176.664 174.900 0.025 0.000 1.162 38 G CA 1.372 46.471 45.100 -0.000 0.000 0.777 38 G HN 0.813 nan 8.290 nan 0.000 0.539 39 A N 0.101 122.954 122.820 0.054 0.000 1.898 39 A HA 0.109 4.429 4.320 -0.000 0.000 0.216 39 A C 2.597 180.233 177.584 0.088 0.000 1.181 39 A CA 1.744 53.840 52.037 0.098 0.000 0.620 39 A CB -0.601 18.502 19.000 0.171 0.000 0.819 39 A HN 0.242 nan 8.150 nan 0.000 0.442 40 V N 0.362 120.322 119.914 0.077 0.000 2.343 40 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 40 V C 2.551 178.686 176.094 0.069 0.000 1.051 40 V CA 2.404 64.747 62.300 0.070 0.000 1.036 40 V CB -0.646 31.213 31.823 0.060 0.000 0.654 40 V HN 0.708 nan 8.190 nan 0.000 0.451 41 K N 0.147 120.582 120.400 0.059 0.000 2.026 41 K HA -0.260 4.060 4.320 -0.000 0.000 0.208 41 K C 2.366 179.016 176.600 0.084 0.000 1.048 41 K CA 1.965 58.286 56.287 0.056 0.000 0.929 41 K CB -0.129 32.394 32.500 0.038 0.000 0.713 41 K HN 0.210 nan 8.250 nan 0.000 0.439 42 R N 0.332 120.895 120.500 0.106 0.000 2.092 42 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 42 R C 2.162 178.625 176.300 0.273 0.000 1.119 42 R CA 0.817 57.029 56.100 0.186 0.000 0.970 42 R CB -0.459 29.944 30.300 0.171 0.000 0.864 42 R HN 0.154 nan 8.270 nan 0.000 0.440 43 L N 1.002 122.326 121.223 0.168 0.000 1.990 43 L HA -0.228 4.112 4.340 -0.000 0.000 0.213 43 L C 2.129 179.107 176.870 0.179 0.000 1.072 43 L CA 1.938 56.867 54.840 0.149 0.000 0.755 43 L CB -0.885 41.227 42.059 0.088 0.000 0.889 43 L HN 0.324 nan 8.230 nan 0.000 0.432 44 Q N -1.097 118.779 119.800 0.126 0.000 2.224 44 Q HA -0.203 4.137 4.340 -0.000 0.000 0.203 44 Q C 1.989 178.042 176.000 0.088 0.000 0.970 44 Q CA 1.210 57.070 55.803 0.094 0.000 0.865 44 Q CB -0.097 28.679 28.738 0.062 0.000 0.922 44 Q HN 0.607 nan 8.270 nan 0.000 0.445 45 E N -0.206 120.056 120.200 0.103 0.000 2.208 45 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 45 E C 0.931 177.492 176.600 -0.064 0.000 0.988 45 E CA 0.610 57.016 56.400 0.010 0.000 0.828 45 E CB 0.097 29.786 29.700 -0.018 0.000 0.763 45 E HN 0.294 nan 8.360 nan 0.000 0.478 46 F N -0.548 119.419 119.950 0.029 0.000 2.797 46 F HA 0.191 4.718 4.527 -0.000 0.000 0.302 46 F C 1.565 177.384 175.800 0.032 0.000 1.130 46 F CA 0.670 58.695 58.000 0.040 0.000 1.387 46 F CB 0.965 40.002 39.000 0.062 0.000 1.107 46 F HN 0.072 nan 8.300 nan 0.000 0.577 47 G N -0.140 108.749 108.800 0.148 0.000 2.176 47 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.232 47 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.232 47 G C 0.032 174.985 174.900 0.088 0.000 0.986 47 G CA -0.058 45.097 45.100 0.092 0.000 0.643 47 G HN 0.058 nan 8.290 nan 0.000 0.522 48 V N 2.023 122.002 119.914 0.109 0.000 2.485 48 V HA 0.237 4.357 4.120 -0.000 0.000 0.287 48 V C 1.098 177.228 176.094 0.059 0.000 1.022 48 V CA 0.204 62.549 62.300 0.076 0.000 1.067 48 V CB 0.814 32.681 31.823 0.073 0.000 0.967 48 V HN 0.368 nan 8.190 nan 0.000 0.479 49 K N 3.862 124.289 120.400 0.045 0.000 2.295 49 K HA 0.087 4.407 4.320 -0.000 0.000 0.270 49 K C 1.351 177.973 176.600 0.038 0.000 1.011 49 K CA -0.051 56.258 56.287 0.037 0.000 0.953 49 K CB 0.817 33.335 32.500 0.029 0.000 0.956 49 K HN 0.868 nan 8.250 nan 0.000 0.477 50 E N 2.382 122.604 120.200 0.036 0.000 2.204 50 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 50 E C 1.033 177.655 176.600 0.037 0.000 0.989 50 E CA 1.016 57.439 56.400 0.038 0.000 0.824 50 E CB 0.031 29.752 29.700 0.034 0.000 0.756 50 E HN 0.628 nan 8.360 nan 0.000 0.477 51 E N 1.097 121.316 120.200 0.032 0.000 2.347 51 E HA -0.131 4.219 4.350 -0.000 0.000 0.196 51 E C 0.635 177.255 176.600 0.033 0.000 1.008 51 E CA 0.586 57.005 56.400 0.031 0.000 0.852 51 E CB -0.201 29.514 29.700 0.025 0.000 0.783 51 E HN 0.239 nan 8.360 nan 0.000 0.505 52 N N 0.642 119.361 118.700 0.032 0.000 2.238 52 N HA 0.250 4.990 4.740 -0.000 0.000 0.222 52 N C -0.416 175.113 175.510 0.031 0.000 1.133 52 N CA 0.021 53.087 53.050 0.027 0.000 0.854 52 N CB 0.757 39.257 38.487 0.020 0.000 1.041 52 N HN 0.213 nan 8.380 nan 0.000 0.510 53 I N 2.098 122.695 120.570 0.045 0.000 2.359 53 I HA 0.275 4.445 4.170 -0.000 0.000 0.284 53 I C -0.539 175.629 176.117 0.085 0.000 1.018 53 I CA -0.501 60.833 61.300 0.057 0.000 1.173 53 I CB 1.112 39.149 38.000 0.061 0.000 1.326 53 I HN -0.240 nan 8.210 nan 0.000 0.462 54 I N 7.516 128.154 120.570 0.113 0.000 2.312 54 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 54 I C 0.096 176.398 176.117 0.309 0.000 1.008 54 I CA -0.354 61.069 61.300 0.204 0.000 1.226 54 I CB 0.900 39.061 38.000 0.269 0.000 1.371 54 I HN 0.414 nan 8.210 nan 0.000 0.468 55 I N 5.523 126.215 120.570 0.203 0.000 2.377 55 I HA 0.379 4.549 4.170 -0.000 0.000 0.293 55 I C 0.064 176.183 176.117 0.003 0.000 0.987 55 I CA -0.369 61.033 61.300 0.171 0.000 1.185 55 I CB 1.778 39.873 38.000 0.158 0.000 1.341 55 I HN 0.505 nan 8.210 nan 0.000 0.455 56 E N 3.845 123.968 120.200 -0.128 0.000 2.393 56 E HA 0.598 4.948 4.350 -0.000 0.000 0.273 56 E C -1.065 175.276 176.600 -0.431 0.000 0.918 56 E CA -0.588 55.570 56.400 -0.404 0.000 0.773 56 E CB 1.998 31.120 29.700 -0.963 0.000 1.275 56 E HN 0.614 nan 8.360 nan 0.000 0.451 57 T N -0.756 113.542 114.554 -0.426 0.000 2.908 57 T HA 0.804 5.154 4.350 -0.000 0.000 0.290 57 T C -0.358 174.178 174.700 -0.273 0.000 1.034 57 T CA -0.461 61.363 62.100 -0.459 0.000 1.010 57 T CB 1.031 69.656 68.868 -0.406 0.000 1.068 57 T HN 0.608 nan 8.240 nan 0.000 0.481 58 V N -0.795 118.998 119.914 -0.200 0.000 3.040 58 V HA 0.625 4.745 4.120 -0.000 0.000 0.312 58 V C -2.389 173.662 176.094 -0.072 0.000 1.115 58 V CA -2.592 59.650 62.300 -0.096 0.000 0.998 58 V CB 1.318 33.123 31.823 -0.029 0.000 1.042 58 V HN 0.577 nan 8.190 nan 0.000 0.433 59 P HA 0.094 nan 4.420 nan 0.000 0.212 59 P C 0.668 177.981 177.300 0.021 0.000 1.178 59 P CA 2.155 65.222 63.100 -0.054 0.000 0.915 59 P CB -0.005 31.735 31.700 0.067 0.000 0.788 60 G N -2.649 106.304 108.800 0.254 0.000 3.015 60 G HA2 0.346 4.306 3.960 -0.000 0.000 0.281 60 G HA3 0.346 4.306 3.960 -0.000 0.000 0.281 60 G C 0.597 175.683 174.900 0.310 0.000 1.386 60 G CA -0.141 45.234 45.100 0.459 0.000 0.959 60 G HN -0.128 nan 8.290 nan 0.000 0.522 61 S N -0.814 115.073 115.700 0.311 0.000 2.428 61 S HA -0.059 4.411 4.470 -0.000 0.000 0.230 61 S C 1.733 176.447 174.600 0.189 0.000 1.014 61 S CA 0.751 59.070 58.200 0.199 0.000 0.957 61 S CB -0.296 62.999 63.200 0.158 0.000 0.784 61 S HN 0.441 nan 8.310 nan 0.000 0.499 62 F N 2.286 122.303 119.950 0.113 0.000 2.293 62 F HA -0.037 4.490 4.527 0.000 0.000 0.300 62 F C 1.794 177.657 175.800 0.104 0.000 1.086 62 F CA 1.058 59.113 58.000 0.091 0.000 1.375 62 F CB 0.038 39.093 39.000 0.091 0.000 1.045 62 F HN 0.099 nan 8.300 nan 0.000 0.516 63 E N 0.096 120.446 120.200 0.251 0.000 2.481 63 E HA -0.003 4.347 4.350 -0.000 0.000 0.195 63 E C 2.085 178.738 176.600 0.088 0.000 1.047 63 E CA 0.182 56.690 56.400 0.180 0.000 0.867 63 E CB -0.151 29.663 29.700 0.190 0.000 0.858 63 E HN 0.439 nan 8.360 nan 0.000 0.513 64 L N 0.673 121.926 121.223 0.051 0.000 2.017 64 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 64 L C -0.702 176.181 176.870 0.021 0.000 1.073 64 L CA 1.363 56.219 54.840 0.028 0.000 0.745 64 L CB -1.269 40.797 42.059 0.011 0.000 0.894 64 L HN 0.166 nan 8.230 nan 0.000 0.432 65 P HA -0.231 nan 4.420 nan 0.000 0.213 65 P C 1.368 178.720 177.300 0.087 0.000 1.170 65 P CA 1.453 64.561 63.100 0.014 0.000 0.898 65 P CB -0.120 31.552 31.700 -0.048 0.000 0.787 66 Y N 0.535 120.807 120.300 -0.046 0.000 2.314 66 Y HA 0.004 4.554 4.550 -0.000 0.000 0.293 66 Y C 2.421 178.332 175.900 0.019 0.000 1.129 66 Y CA 1.557 59.651 58.100 -0.009 0.000 1.201 66 Y CB -1.178 37.280 38.460 -0.003 0.000 0.999 66 Y HN -0.145 nan 8.280 nan 0.000 0.541 67 G N -1.110 107.696 108.800 0.009 0.000 2.440 67 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 67 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 67 G C 1.914 176.812 174.900 -0.004 0.000 1.154 67 G CA 1.155 46.226 45.100 -0.048 0.000 0.767 67 G HN 0.421 nan 8.290 nan 0.000 0.552 68 S N 0.018 115.742 115.700 0.041 0.000 2.368 68 S HA -0.075 4.395 4.470 -0.000 0.000 0.225 68 S C 2.143 176.759 174.600 0.026 0.000 1.030 68 S CA 1.386 59.630 58.200 0.075 0.000 0.999 68 S CB -0.193 63.025 63.200 0.031 0.000 0.844 68 S HN 0.468 nan 8.310 nan 0.000 0.459 69 K N 0.997 121.377 120.400 -0.033 0.000 2.026 69 K HA -0.032 4.288 4.320 -0.000 0.000 0.208 69 K C 1.994 178.530 176.600 -0.106 0.000 1.048 69 K CA 1.076 57.326 56.287 -0.061 0.000 0.929 69 K CB -0.259 32.219 32.500 -0.037 0.000 0.713 69 K HN 0.305 nan 8.250 nan 0.000 0.439 70 L N 0.221 121.310 121.223 -0.222 0.000 2.093 70 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 70 L C 2.469 179.340 176.870 0.001 0.000 1.085 70 L CA 0.612 55.338 54.840 -0.190 0.000 0.755 70 L CB -0.515 41.352 42.059 -0.320 0.000 0.904 70 L HN 0.164 nan 8.230 nan 0.000 0.435 71 F N 0.820 120.689 119.950 -0.136 0.000 2.046 71 F HA -0.217 4.310 4.527 -0.000 0.000 0.297 71 F C 2.397 178.154 175.800 -0.072 0.000 1.123 71 F CA 1.565 59.510 58.000 -0.091 0.000 1.199 71 F CB -0.691 38.261 39.000 -0.081 0.000 0.972 71 F HN -0.231 nan 8.300 nan 0.000 0.474 72 V N 0.493 120.452 119.914 0.074 0.000 2.332 72 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 72 V C 2.479 178.570 176.094 -0.006 0.000 1.055 72 V CA 2.131 64.398 62.300 -0.056 0.000 1.038 72 V CB -0.592 31.180 31.823 -0.085 0.000 0.651 72 V HN 0.248 nan 8.190 nan 0.000 0.450 73 E N 0.003 120.207 120.200 0.007 0.000 2.072 73 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 73 E C 2.192 178.802 176.600 0.018 0.000 0.985 73 E CA 1.141 57.542 56.400 0.002 0.000 0.801 73 E CB -0.275 29.417 29.700 -0.013 0.000 0.750 73 E HN 0.566 nan 8.360 nan 0.000 0.452 74 K N 0.535 120.959 120.400 0.041 0.000 2.057 74 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 74 K C 2.058 178.693 176.600 0.060 0.000 1.050 74 K CA 0.966 57.280 56.287 0.045 0.000 0.935 74 K CB 0.193 32.721 32.500 0.046 0.000 0.715 74 K HN -0.042 nan 8.250 nan 0.000 0.439 75 Q N 0.813 120.668 119.800 0.092 0.000 2.124 75 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 75 Q C 1.869 177.882 176.000 0.022 0.000 0.977 75 Q CA 1.323 57.165 55.803 0.066 0.000 0.850 75 Q CB -0.032 28.730 28.738 0.040 0.000 0.901 75 Q HN 0.331 nan 8.270 nan 0.000 0.429 76 K N 0.316 120.722 120.400 0.010 0.000 2.057 76 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 76 K C 2.174 178.778 176.600 0.007 0.000 1.049 76 K CA 0.876 57.164 56.287 0.001 0.000 0.931 76 K CB -0.064 32.434 32.500 -0.004 0.000 0.714 76 K HN 0.084 nan 8.250 nan 0.000 0.440 77 R N 0.272 120.779 120.500 0.011 0.000 2.148 77 R HA -0.063 4.277 4.340 -0.000 0.000 0.227 77 R C 1.841 178.148 176.300 0.012 0.000 1.103 77 R CA 0.661 56.767 56.100 0.010 0.000 0.983 77 R CB -0.056 30.250 30.300 0.010 0.000 0.874 77 R HN 0.038 nan 8.270 nan 0.000 0.451 78 L N -0.672 120.561 121.223 0.017 0.000 2.478 78 L HA 0.115 4.455 4.340 -0.000 0.000 0.223 78 L C 1.353 178.232 176.870 0.014 0.000 1.140 78 L CA 1.458 56.309 54.840 0.018 0.000 0.842 78 L CB -0.330 41.746 42.059 0.028 0.000 0.953 78 L HN 0.462 nan 8.230 nan 0.000 0.452 79 G N -0.751 108.055 108.800 0.010 0.000 2.143 79 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.249 79 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.249 79 G C 0.504 175.408 174.900 0.006 0.000 0.981 79 G CA 0.082 45.186 45.100 0.007 0.000 0.665 79 G HN 0.261 nan 8.290 nan 0.000 0.528 80 K N 1.013 121.418 120.400 0.008 0.000 2.682 80 K HA 0.306 4.626 4.320 -0.000 0.000 0.189 80 K C -2.654 173.942 176.600 -0.007 0.000 1.062 80 K CA -1.506 54.784 56.287 0.006 0.000 0.997 80 K CB 2.372 34.882 32.500 0.017 0.000 1.405 80 K HN 0.306 nan 8.250 nan 0.000 0.588 81 P HA 0.152 nan 4.420 nan 0.000 0.272 81 P C -0.110 177.153 177.300 -0.062 0.000 1.223 81 P CA -0.326 62.751 63.100 -0.038 0.000 0.784 81 P CB 0.974 32.656 31.700 -0.031 0.000 0.923 82 L N 2.049 123.210 121.223 -0.104 0.000 2.312 82 L HA 0.254 4.594 4.340 -0.000 0.000 0.281 82 L C 1.039 177.844 176.870 -0.109 0.000 1.070 82 L CA -0.129 54.628 54.840 -0.139 0.000 0.805 82 L CB 0.425 42.332 42.059 -0.253 0.000 1.174 82 L HN 0.264 nan 8.230 nan 0.000 0.434 83 D N 1.152 121.497 120.400 -0.093 0.000 2.305 83 D HA 0.253 4.893 4.640 -0.000 0.000 0.206 83 D C 0.224 176.469 176.300 -0.091 0.000 0.974 83 D CA 0.544 54.498 54.000 -0.076 0.000 0.871 83 D CB 0.536 41.303 40.800 -0.055 0.000 0.947 83 D HN 0.601 nan 8.370 nan 0.000 0.516 84 A N 0.041 122.794 122.820 -0.112 0.000 2.605 84 A HA 0.627 4.947 4.320 -0.000 0.000 0.294 84 A C -1.879 175.618 177.584 -0.146 0.000 1.062 84 A CA -0.637 51.330 52.037 -0.117 0.000 0.682 84 A CB 1.008 19.949 19.000 -0.099 0.000 1.278 84 A HN 0.091 nan 8.150 nan 0.000 0.410 85 I N 0.960 121.446 120.570 -0.140 0.000 2.582 85 I HA 0.672 4.842 4.170 -0.000 0.000 0.292 85 I C -1.545 174.517 176.117 -0.092 0.000 1.066 85 I CA -1.194 60.014 61.300 -0.153 0.000 1.053 85 I CB 1.653 39.531 38.000 -0.204 0.000 1.241 85 I HN 0.544 nan 8.210 nan 0.000 0.421 86 I N 8.655 129.192 120.570 -0.055 0.000 2.460 86 I HA 0.356 4.526 4.170 -0.000 0.000 0.277 86 I C -2.390 173.702 176.117 -0.040 0.000 1.057 86 I CA -1.875 59.396 61.300 -0.048 0.000 1.179 86 I CB 0.912 38.925 38.000 0.022 0.000 1.329 86 I HN 0.300 nan 8.210 nan 0.000 0.478 87 P HA 0.246 nan 4.420 nan 0.000 0.271 87 P C -0.506 176.684 177.300 -0.183 0.000 1.233 87 P CA 0.251 63.304 63.100 -0.079 0.000 0.764 87 P CB 0.527 32.179 31.700 -0.080 0.000 0.825 88 I N 3.190 123.720 120.570 -0.066 0.000 2.406 88 I HA 0.667 4.837 4.170 -0.000 0.000 0.290 88 I C 0.646 176.762 176.117 -0.002 0.000 0.999 88 I CA -0.198 61.059 61.300 -0.072 0.000 1.124 88 I CB 2.145 40.209 38.000 0.107 0.000 1.289 88 I HN 0.375 nan 8.210 nan 0.000 0.441 89 G N 4.772 113.534 108.800 -0.064 0.000 2.733 89 G HA2 0.628 4.588 3.960 -0.000 0.000 0.297 89 G HA3 0.628 4.588 3.960 -0.000 0.000 0.297 89 G C -1.725 173.201 174.900 0.042 0.000 1.422 89 G CA -0.401 44.712 45.100 0.023 0.000 0.942 89 G HN 0.278 nan 8.290 nan 0.000 0.510 90 V N 1.775 121.759 119.914 0.118 0.000 2.378 90 V HA 0.525 4.645 4.120 -0.000 0.000 0.288 90 V C -0.256 175.944 176.094 0.177 0.000 1.016 90 V CA -0.541 61.840 62.300 0.134 0.000 0.840 90 V CB 1.184 33.087 31.823 0.133 0.000 0.994 90 V HN 0.588 nan 8.190 nan 0.000 0.431 91 L N 6.071 127.417 121.223 0.204 0.000 2.325 91 L HA 0.620 4.960 4.340 -0.000 0.000 0.281 91 L C -0.919 176.198 176.870 0.412 0.000 1.004 91 L CA -0.466 54.566 54.840 0.320 0.000 0.823 91 L CB 1.857 44.082 42.059 0.278 0.000 1.236 91 L HN 0.406 nan 8.230 nan 0.000 0.415 92 I N 3.066 123.789 120.570 0.255 0.000 2.406 92 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 92 I C 0.147 176.090 176.117 -0.290 0.000 0.999 92 I CA -1.094 60.183 61.300 -0.039 0.000 1.124 92 I CB 1.574 39.561 38.000 -0.022 0.000 1.289 92 I HN 0.462 nan 8.210 nan 0.000 0.441 93 K N 4.352 124.187 120.400 -0.942 0.000 2.491 93 K HA 0.303 4.622 4.320 -0.000 0.000 0.279 93 K C 0.344 176.759 176.600 -0.307 0.000 1.026 93 K CA 0.446 56.185 56.287 -0.914 0.000 1.070 93 K CB 0.419 32.361 32.500 -0.929 0.000 0.887 93 K HN 0.837 nan 8.250 nan 0.000 0.481 94 G N 1.474 110.197 108.800 -0.129 0.000 3.099 94 G HA2 0.150 4.110 3.960 -0.000 0.000 0.151 94 G HA3 0.150 4.110 3.960 -0.000 0.000 0.151 94 G C 0.096 174.975 174.900 -0.035 0.000 1.265 94 G CA -0.264 44.801 45.100 -0.058 0.000 0.981 94 G HN 0.567 nan 8.290 nan 0.000 0.601 95 S N -0.616 115.077 115.700 -0.012 0.000 2.470 95 S HA 0.113 4.583 4.470 -0.000 0.000 0.222 95 S C 1.518 176.133 174.600 0.025 0.000 1.024 95 S CA 1.046 59.244 58.200 -0.003 0.000 0.931 95 S CB -0.095 63.099 63.200 -0.010 0.000 0.791 95 S HN 0.916 nan 8.310 nan 0.000 0.513 96 T N -0.474 114.110 114.554 0.051 0.000 2.888 96 T HA 0.381 4.731 4.350 -0.000 0.000 0.283 96 T C 0.814 175.600 174.700 0.143 0.000 1.013 96 T CA -0.609 61.544 62.100 0.088 0.000 0.938 96 T CB 0.365 69.286 68.868 0.088 0.000 1.298 96 T HN -0.125 nan 8.240 nan 0.000 0.580 97 M N 0.364 120.078 119.600 0.190 0.000 2.494 97 M HA 0.104 4.584 4.480 -0.000 0.000 0.232 97 M C 1.772 178.257 176.300 0.308 0.000 1.137 97 M CA 0.231 55.672 55.300 0.235 0.000 1.012 97 M CB -1.607 31.186 32.600 0.323 0.000 1.567 97 M HN 0.814 nan 8.290 nan 0.000 0.486 98 H N 0.301 119.486 119.070 0.191 0.000 2.319 98 H HA -0.251 4.305 4.556 -0.000 0.000 0.297 98 H C 1.877 177.314 175.328 0.181 0.000 1.097 98 H CA 2.251 58.399 56.048 0.168 0.000 1.285 98 H CB -0.290 29.521 29.762 0.082 0.000 1.368 98 H HN 0.364 nan 8.280 nan 0.000 0.495 99 F N 1.833 121.816 119.950 0.054 0.000 2.091 99 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 99 F C 2.314 178.077 175.800 -0.061 0.000 1.103 99 F CA 2.167 60.162 58.000 -0.010 0.000 1.228 99 F CB -0.280 38.739 39.000 0.032 0.000 0.984 99 F HN 0.178 nan 8.300 nan 0.000 0.477 100 E N -0.581 119.555 120.200 -0.106 0.000 2.051 100 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 100 E C 1.943 178.296 176.600 -0.412 0.000 0.991 100 E CA 2.135 58.326 56.400 -0.348 0.000 0.799 100 E CB -0.602 28.879 29.700 -0.366 0.000 0.748 100 E HN 0.611 nan 8.360 nan 0.000 0.449 101 Y N -0.433 119.806 120.300 -0.102 0.000 2.457 101 Y HA -0.023 4.527 4.550 -0.000 0.000 0.292 101 Y C 1.823 177.678 175.900 -0.074 0.000 1.125 101 Y CA 0.222 58.279 58.100 -0.071 0.000 1.254 101 Y CB 0.079 38.515 38.460 -0.039 0.000 1.012 101 Y HN 0.075 nan 8.280 nan 0.000 0.555 102 I N -1.468 119.065 120.570 -0.061 0.000 2.277 102 I HA -0.237 3.933 4.170 -0.000 0.000 0.243 102 I C 2.255 178.342 176.117 -0.050 0.000 1.094 102 I CA 0.766 62.046 61.300 -0.033 0.000 1.393 102 I CB -1.404 36.480 38.000 -0.194 0.000 1.078 102 I HN 0.250 nan 8.210 nan 0.000 0.417 103 C N 0.887 120.053 119.300 -0.223 0.000 2.413 103 C HA -0.220 4.240 4.460 -0.000 0.000 0.277 103 C C 2.680 177.634 174.990 -0.060 0.000 1.228 103 C CA 1.271 60.169 59.018 -0.200 0.000 1.731 103 C CB -0.931 26.535 27.740 -0.456 0.000 2.042 103 C HN 0.523 nan 8.230 nan 0.000 0.468 104 D N 1.023 121.386 120.400 -0.062 0.000 2.104 104 D HA -0.121 4.519 4.640 -0.000 0.000 0.194 104 D C 2.323 178.710 176.300 0.146 0.000 0.994 104 D CA 2.219 56.248 54.000 0.048 0.000 0.830 104 D CB -0.169 40.644 40.800 0.022 0.000 0.959 104 D HN 0.585 nan 8.370 nan 0.000 0.452 105 S N -1.488 114.275 115.700 0.104 0.000 2.368 105 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 105 S C 2.097 176.717 174.600 0.033 0.000 1.029 105 S CA 1.591 59.842 58.200 0.084 0.000 0.988 105 S CB -0.844 62.433 63.200 0.129 0.000 0.838 105 S HN 0.213 nan 8.310 nan 0.000 0.462 106 T N 2.525 117.090 114.554 0.019 0.000 2.674 106 T HA -0.079 4.271 4.350 -0.000 0.000 0.265 106 T C 2.060 176.810 174.700 0.084 0.000 1.039 106 T CA 1.975 64.080 62.100 0.009 0.000 1.150 106 T CB -1.193 67.698 68.868 0.038 0.000 0.864 106 T HN 0.577 nan 8.240 nan 0.000 0.427 107 T N 1.082 115.697 114.554 0.101 0.000 2.665 107 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 107 T C 1.787 176.393 174.700 -0.156 0.000 1.035 107 T CA 1.801 63.858 62.100 -0.073 0.000 1.151 107 T CB -0.568 68.120 68.868 -0.299 0.000 0.862 107 T HN 0.528 nan 8.240 nan 0.000 0.438 108 H N 0.523 119.541 119.070 -0.087 0.000 2.353 108 H HA 0.007 4.563 4.556 -0.000 0.000 0.300 108 H C 2.723 178.027 175.328 -0.041 0.000 1.090 108 H CA 1.324 57.330 56.048 -0.070 0.000 1.327 108 H CB 0.036 29.766 29.762 -0.054 0.000 1.383 108 H HN 0.162 nan 8.280 nan 0.000 0.508 109 Q N 0.075 119.925 119.800 0.083 0.000 2.187 109 Q HA -0.040 4.300 4.340 -0.000 0.000 0.199 109 Q C 2.440 178.464 176.000 0.039 0.000 0.957 109 Q CA 0.638 56.465 55.803 0.040 0.000 0.857 109 Q CB 0.035 28.763 28.738 -0.017 0.000 0.929 109 Q HN 0.506 nan 8.270 nan 0.000 0.453 110 L N -0.095 121.153 121.223 0.041 0.000 2.093 110 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 110 L C 2.454 179.347 176.870 0.038 0.000 1.085 110 L CA 0.872 55.746 54.840 0.057 0.000 0.755 110 L CB -0.378 41.766 42.059 0.142 0.000 0.904 110 L HN 0.251 nan 8.230 nan 0.000 0.435 111 M N 0.381 119.983 119.600 0.004 0.000 2.067 111 M HA -0.209 4.271 4.480 -0.000 0.000 0.260 111 M C 2.138 178.525 176.300 0.144 0.000 1.069 111 M CA 1.915 57.224 55.300 0.015 0.000 1.117 111 M CB -0.252 32.306 32.600 -0.069 0.000 1.334 111 M HN -0.107 nan 8.290 nan 0.000 0.407 112 K N -0.463 120.020 120.400 0.138 0.000 2.147 112 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 112 K C 1.764 178.490 176.600 0.211 0.000 1.049 112 K CA 1.121 57.528 56.287 0.200 0.000 0.936 112 K CB -0.368 32.191 32.500 0.097 0.000 0.722 112 K HN 0.233 nan 8.250 nan 0.000 0.446 113 L N 1.945 123.233 121.223 0.109 0.000 2.127 113 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 113 L C 1.629 178.507 176.870 0.013 0.000 1.089 113 L CA 1.562 56.438 54.840 0.060 0.000 0.757 113 L CB -0.682 41.394 42.059 0.028 0.000 0.899 113 L HN 0.275 nan 8.230 nan 0.000 0.434 114 N N -0.814 117.859 118.700 -0.046 0.000 2.091 114 N HA -0.248 4.492 4.740 -0.000 0.000 0.193 114 N C 1.812 177.128 175.510 -0.323 0.000 1.021 114 N CA 1.930 54.824 53.050 -0.260 0.000 0.862 114 N CB -0.309 37.884 38.487 -0.489 0.000 1.018 114 N HN 0.341 nan 8.380 nan 0.000 0.429 115 F N 1.293 121.225 119.950 -0.031 0.000 2.387 115 F HA 0.118 4.645 4.527 -0.000 0.000 0.294 115 F C 2.439 178.227 175.800 -0.021 0.000 1.093 115 F CA 0.329 58.311 58.000 -0.029 0.000 1.420 115 F CB -0.208 38.774 39.000 -0.030 0.000 1.086 115 F HN -0.056 nan 8.300 nan 0.000 0.531 116 E N 0.426 120.723 120.200 0.162 0.000 2.107 116 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 116 E C 2.116 178.743 176.600 0.044 0.000 0.982 116 E CA 0.951 57.406 56.400 0.091 0.000 0.809 116 E CB -0.141 29.608 29.700 0.082 0.000 0.756 116 E HN 0.403 nan 8.360 nan 0.000 0.459 117 L N -0.889 120.343 121.223 0.015 0.000 2.307 117 L HA 0.135 4.475 4.340 -0.000 0.000 0.211 117 L C 1.593 178.443 176.870 -0.034 0.000 1.099 117 L CA 0.530 55.361 54.840 -0.015 0.000 0.816 117 L CB 0.061 42.098 42.059 -0.035 0.000 0.952 117 L HN 0.305 nan 8.230 nan 0.000 0.455 118 G N 1.480 110.251 108.800 -0.050 0.000 2.148 118 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 118 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 118 G C 0.224 175.071 174.900 -0.090 0.000 0.981 118 G CA 0.556 45.617 45.100 -0.065 0.000 0.670 118 G HN 0.465 nan 8.290 nan 0.000 0.528 119 I N -2.771 117.736 120.570 -0.105 0.000 2.785 119 I HA 0.749 4.919 4.170 -0.000 0.000 0.302 119 I C -2.388 173.648 176.117 -0.135 0.000 1.069 119 I CA -3.401 57.834 61.300 -0.109 0.000 1.045 119 I CB 2.190 40.131 38.000 -0.099 0.000 1.236 119 I HN -0.142 nan 8.210 nan 0.000 0.429 120 P HA 0.028 nan 4.420 nan 0.000 0.263 120 P C -0.606 176.626 177.300 -0.114 0.000 1.195 120 P CA 0.076 63.099 63.100 -0.128 0.000 0.762 120 P CB 0.864 32.504 31.700 -0.100 0.000 0.799 121 V N 5.677 125.525 119.914 -0.110 0.000 2.326 121 V HA 0.202 4.322 4.120 -0.000 0.000 0.281 121 V C 0.479 176.536 176.094 -0.061 0.000 1.015 121 V CA -0.714 61.537 62.300 -0.082 0.000 0.823 121 V CB 1.142 32.927 31.823 -0.064 0.000 1.009 121 V HN 0.378 nan 8.190 nan 0.000 0.436 122 I N 4.640 125.167 120.570 -0.072 0.000 2.371 122 I HA 0.226 4.396 4.170 -0.000 0.000 0.290 122 I C 0.077 176.103 176.117 -0.151 0.000 1.028 122 I CA -0.349 60.904 61.300 -0.079 0.000 1.345 122 I CB 0.632 38.595 38.000 -0.062 0.000 1.407 122 I HN 0.501 nan 8.210 nan 0.000 0.501 123 F N 5.904 125.677 119.950 -0.296 0.000 2.490 123 F HA 0.377 4.904 4.527 -0.000 0.000 0.357 123 F C 1.122 176.440 175.800 -0.803 0.000 1.166 123 F CA -0.393 57.380 58.000 -0.378 0.000 1.116 123 F CB 0.366 39.229 39.000 -0.228 0.000 1.171 123 F HN 0.536 nan 8.300 nan 0.000 0.576 124 G N 5.540 113.557 108.800 -1.305 0.000 4.098 124 G HA2 0.391 4.351 3.960 -0.000 0.000 0.300 124 G HA3 0.391 4.351 3.960 -0.000 0.000 0.300 124 G C -0.971 173.084 174.900 -1.408 0.000 1.187 124 G CA -0.178 43.635 45.100 -2.146 0.000 0.964 124 G HN 0.404 nan 8.290 nan 0.000 0.559 125 V N 1.673 120.754 119.914 -1.389 0.000 2.347 125 V HA 0.360 4.480 4.120 -0.000 0.000 0.280 125 V C 0.175 176.032 176.094 -0.395 0.000 1.021 125 V CA -0.719 61.085 62.300 -0.827 0.000 0.847 125 V CB 1.592 32.881 31.823 -0.890 0.000 0.990 125 V HN 0.214 nan 8.190 nan 0.000 0.444 126 L N 5.022 126.209 121.223 -0.059 0.000 2.331 126 L HA 0.426 4.766 4.340 -0.000 0.000 0.278 126 L C 0.628 177.578 176.870 0.134 0.000 1.106 126 L CA -0.011 54.883 54.840 0.089 0.000 0.824 126 L CB 1.442 43.570 42.059 0.114 0.000 1.142 126 L HN 0.814 nan 8.230 nan 0.000 0.443 127 T N -0.606 114.064 114.554 0.194 0.000 3.250 127 T HA 0.436 4.786 4.350 -0.000 0.000 0.391 127 T C -0.284 174.640 174.700 0.373 0.000 1.502 127 T CA -0.693 61.600 62.100 0.322 0.000 1.320 127 T CB -0.008 68.990 68.868 0.216 0.000 1.102 127 T HN 0.427 nan 8.240 nan 0.000 0.610 128 C N 2.255 121.727 119.300 0.287 0.000 2.399 128 C HA 0.543 5.003 4.460 -0.000 0.000 0.348 128 C C 1.868 176.781 174.990 -0.129 0.000 1.183 128 C CA -0.930 58.137 59.018 0.081 0.000 2.023 128 C CB 0.795 28.554 27.740 0.031 0.000 2.361 128 C HN 0.884 nan 8.230 nan 0.000 0.521 129 L N 0.941 122.085 121.223 -0.132 0.000 2.354 129 L HA 0.115 4.455 4.340 -0.000 0.000 0.212 129 L C 1.236 178.001 176.870 -0.174 0.000 1.091 129 L CA 0.932 55.639 54.840 -0.222 0.000 0.828 129 L CB -0.384 41.600 42.059 -0.125 0.000 0.973 129 L HN 0.939 nan 8.230 nan 0.000 0.461 130 T N -6.240 108.252 114.554 -0.104 0.000 2.887 130 T HA 0.264 4.614 4.350 -0.000 0.000 0.292 130 T C 0.283 174.953 174.700 -0.050 0.000 1.087 130 T CA -0.789 61.267 62.100 -0.074 0.000 1.009 130 T CB 2.022 70.860 68.868 -0.051 0.000 1.203 130 T HN -0.189 nan 8.240 nan 0.000 0.518 131 D N 0.425 120.804 120.400 -0.035 0.000 2.117 131 D HA -0.067 4.573 4.640 -0.000 0.000 0.198 131 D C 1.788 178.079 176.300 -0.015 0.000 0.982 131 D CA 1.251 55.241 54.000 -0.017 0.000 0.828 131 D CB 0.031 40.825 40.800 -0.009 0.000 0.967 131 D HN 0.739 nan 8.370 nan 0.000 0.464 132 E N 0.600 120.789 120.200 -0.019 0.000 2.118 132 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 132 E C 2.175 178.761 176.600 -0.024 0.000 0.992 132 E CA 0.766 57.155 56.400 -0.018 0.000 0.804 132 E CB -0.012 29.679 29.700 -0.016 0.000 0.741 132 E HN 0.370 nan 8.360 nan 0.000 0.458 133 Q N 0.024 119.808 119.800 -0.027 0.000 2.061 133 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 133 Q C 2.218 178.188 176.000 -0.049 0.000 0.984 133 Q CA 1.534 57.316 55.803 -0.034 0.000 0.846 133 Q CB -0.175 28.546 28.738 -0.027 0.000 0.902 133 Q HN 0.242 nan 8.270 nan 0.000 0.421 134 A N 0.953 123.753 122.820 -0.033 0.000 1.930 134 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 134 A C 1.804 179.363 177.584 -0.041 0.000 1.175 134 A CA 1.363 53.382 52.037 -0.030 0.000 0.627 134 A CB -0.350 18.655 19.000 0.009 0.000 0.815 134 A HN 0.326 nan 8.150 nan 0.000 0.443 135 E N -0.227 119.956 120.200 -0.029 0.000 2.077 135 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 135 E C 2.343 178.916 176.600 -0.045 0.000 0.989 135 E CA 0.953 57.336 56.400 -0.028 0.000 0.800 135 E CB -0.279 29.411 29.700 -0.016 0.000 0.746 135 E HN 0.615 nan 8.360 nan 0.000 0.452 136 A N 1.302 124.092 122.820 -0.051 0.000 1.902 136 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 136 A C 2.005 179.530 177.584 -0.099 0.000 1.181 136 A CA 1.319 53.323 52.037 -0.056 0.000 0.623 136 A CB -0.345 18.629 19.000 -0.044 0.000 0.818 136 A HN 0.061 nan 8.150 nan 0.000 0.443 137 R N -0.808 119.591 120.500 -0.169 0.000 2.313 137 R HA 0.221 4.561 4.340 -0.000 0.000 0.199 137 R C 1.435 177.582 176.300 -0.254 0.000 0.958 137 R CA 0.556 56.455 56.100 -0.335 0.000 1.047 137 R CB -0.075 29.844 30.300 -0.635 0.000 0.955 137 R HN 0.466 nan 8.270 nan 0.000 0.481 138 A N -0.229 122.506 122.820 -0.142 0.000 2.390 138 A HA 0.326 4.646 4.320 -0.000 0.000 0.232 138 A C 1.256 178.799 177.584 -0.069 0.000 1.233 138 A CA 0.381 52.356 52.037 -0.102 0.000 0.907 138 A CB 0.281 19.247 19.000 -0.057 0.000 0.967 138 A HN 0.307 nan 8.150 nan 0.000 0.512 139 G N -0.591 108.172 108.800 -0.060 0.000 2.143 139 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.248 139 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.248 139 G C 0.675 175.565 174.900 -0.017 0.000 0.991 139 G CA 0.564 45.648 45.100 -0.026 0.000 0.689 139 G HN 0.463 nan 8.290 nan 0.000 0.522 140 L N -0.453 120.757 121.223 -0.022 0.000 2.492 140 L HA 0.355 4.695 4.340 -0.000 0.000 0.223 140 L C 1.402 178.267 176.870 -0.009 0.000 1.132 140 L CA 0.376 55.208 54.840 -0.014 0.000 0.850 140 L CB 0.095 42.146 42.059 -0.014 0.000 0.966 140 L HN 0.309 nan 8.230 nan 0.000 0.454 141 I N -0.154 120.410 120.570 -0.010 0.000 2.315 141 I HA 0.040 4.210 4.170 -0.000 0.000 0.291 141 I C 1.381 177.498 176.117 0.000 0.000 1.006 141 I CA -0.276 61.020 61.300 -0.005 0.000 1.265 141 I CB 1.255 39.251 38.000 -0.007 0.000 1.387 141 I HN 0.106 nan 8.210 nan 0.000 0.475 142 E N 5.028 125.229 120.200 0.002 0.000 2.675 142 E HA -0.292 4.058 4.350 -0.000 0.000 0.244 142 E C 1.136 177.740 176.600 0.008 0.000 0.956 142 E CA 2.431 58.834 56.400 0.004 0.000 1.237 142 E CB -0.117 29.585 29.700 0.004 0.000 1.217 142 E HN 0.891 nan 8.360 nan 0.000 0.503 143 G N 0.636 109.442 108.800 0.010 0.000 4.951 143 G HA2 0.273 4.233 3.960 -0.000 0.000 0.282 143 G HA3 0.273 4.233 3.960 -0.000 0.000 0.282 143 G C -0.415 174.497 174.900 0.019 0.000 1.301 143 G CA -0.358 44.751 45.100 0.015 0.000 0.975 143 G HN -0.009 nan 8.290 nan 0.000 0.589 144 K N 1.297 121.708 120.400 0.020 0.000 2.413 144 K HA 0.605 4.925 4.320 -0.000 0.000 0.257 144 K C 0.743 177.363 176.600 0.034 0.000 0.946 144 K CA -0.521 55.780 56.287 0.024 0.000 0.823 144 K CB 1.248 33.756 32.500 0.013 0.000 1.109 144 K HN 0.269 nan 8.250 nan 0.000 0.427 145 M N 1.363 121.000 119.600 0.062 0.000 7.319 145 M HA -0.362 4.118 4.480 -0.000 0.000 0.116 145 M C -0.005 176.387 176.300 0.153 0.000 0.480 145 M CA 1.536 56.901 55.300 0.110 0.000 1.311 145 M CB -1.268 31.363 32.600 0.052 0.000 0.421 145 M HN 0.940 nan 8.290 nan 0.000 0.290 146 H N -0.316 118.783 119.070 0.048 0.000 2.966 146 H HA 0.478 5.034 4.556 0.000 0.000 0.330 146 H C -1.278 174.075 175.328 0.040 0.000 1.292 146 H CA -0.953 55.104 56.048 0.016 0.000 1.127 146 H CB 0.882 30.626 29.762 -0.030 0.000 1.863 146 H HN 0.656 nan 8.280 nan 0.000 0.543 147 N N 0.854 119.573 118.700 0.031 0.000 2.399 147 N HA 0.008 4.748 4.740 -0.000 0.000 0.259 147 N C 0.681 176.108 175.510 -0.138 0.000 1.160 147 N CA 0.201 53.208 53.050 -0.072 0.000 0.946 147 N CB -0.275 38.185 38.487 -0.046 0.000 1.156 147 N HN 0.544 nan 8.380 nan 0.000 0.489 148 H N 2.024 120.773 119.070 -0.535 0.000 2.518 148 H HA -0.087 4.469 4.556 0.000 0.000 0.289 148 H C 1.496 175.999 175.328 -1.374 0.000 1.051 148 H CA 0.904 56.478 56.048 -0.789 0.000 1.280 148 H CB 0.439 29.758 29.762 -0.738 0.000 1.380 148 H HN 0.678 nan 8.280 nan 0.000 0.566 149 G N 0.900 109.143 108.800 -0.929 0.000 2.432 149 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 149 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 149 G C 1.476 176.211 174.900 -0.275 0.000 1.135 149 G CA 0.491 45.215 45.100 -0.627 0.000 0.767 149 G HN 0.464 nan 8.290 nan 0.000 0.550 150 E N 0.566 120.645 120.200 -0.201 0.000 2.106 150 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 150 E C 2.042 178.609 176.600 -0.055 0.000 0.984 150 E CA 0.948 57.313 56.400 -0.058 0.000 0.806 150 E CB -0.052 29.643 29.700 -0.008 0.000 0.750 150 E HN 0.309 nan 8.360 nan 0.000 0.458 151 D N 0.153 120.457 120.400 -0.159 0.000 2.123 151 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 151 D C 1.667 177.999 176.300 0.055 0.000 0.992 151 D CA 0.865 54.811 54.000 -0.090 0.000 0.833 151 D CB -0.235 40.476 40.800 -0.148 0.000 0.954 151 D HN 0.341 nan 8.370 nan 0.000 0.455 152 W N 1.268 122.582 121.300 0.023 0.000 2.436 152 W HA 0.127 4.787 4.660 -0.000 0.000 0.284 152 W C 2.482 178.976 176.519 -0.042 0.000 1.225 152 W CA 0.631 57.975 57.345 -0.002 0.000 1.271 152 W CB -1.459 28.011 29.460 0.016 0.000 1.114 152 W HN -0.004 nan 8.180 nan 0.000 0.559 153 G N 0.776 109.670 108.800 0.157 0.000 2.421 153 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.216 153 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.216 153 G C 1.831 176.659 174.900 -0.121 0.000 1.171 153 G CA 1.985 47.112 45.100 0.045 0.000 0.775 153 G HN 0.227 nan 8.290 nan 0.000 0.543 154 A N 1.104 123.833 122.820 -0.153 0.000 1.933 154 A HA 0.245 4.565 4.320 -0.000 0.000 0.218 154 A C 2.794 180.152 177.584 -0.376 0.000 1.175 154 A CA 2.290 54.063 52.037 -0.439 0.000 0.628 154 A CB -0.725 18.213 19.000 -0.104 0.000 0.814 154 A HN 0.795 nan 8.150 nan 0.000 0.444 155 A N -0.192 122.540 122.820 -0.147 0.000 1.898 155 A HA 0.192 4.512 4.320 -0.000 0.000 0.216 155 A C 2.499 179.986 177.584 -0.162 0.000 1.181 155 A CA 1.975 53.945 52.037 -0.112 0.000 0.620 155 A CB -0.969 18.052 19.000 0.035 0.000 0.819 155 A HN 1.018 nan 8.150 nan 0.000 0.442 156 A N -0.444 122.297 122.820 -0.131 0.000 1.877 156 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 156 A C 2.229 179.699 177.584 -0.189 0.000 1.186 156 A CA 1.837 53.797 52.037 -0.128 0.000 0.620 156 A CB -0.999 17.954 19.000 -0.079 0.000 0.822 156 A HN 0.404 nan 8.150 nan 0.000 0.443 157 V N 0.135 119.884 119.914 -0.274 0.000 2.295 157 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 157 V C 2.539 178.423 176.094 -0.351 0.000 1.049 157 V CA 2.406 64.533 62.300 -0.288 0.000 1.024 157 V CB -0.808 30.770 31.823 -0.408 0.000 0.648 157 V HN 0.795 nan 8.190 nan 0.000 0.447 158 E N -0.210 119.652 120.200 -0.564 0.000 2.017 158 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 158 E C 2.297 178.625 176.600 -0.455 0.000 0.997 158 E CA 1.573 57.465 56.400 -0.847 0.000 0.804 158 E CB -0.121 28.979 29.700 -1.000 0.000 0.757 158 E HN 0.347 nan 8.360 nan 0.000 0.448 159 M N 0.280 119.719 119.600 -0.268 0.000 2.279 159 M HA -0.089 4.391 4.480 -0.000 0.000 0.264 159 M C 2.279 178.549 176.300 -0.050 0.000 1.062 159 M CA 1.335 56.576 55.300 -0.097 0.000 1.099 159 M CB -0.902 31.658 32.600 -0.067 0.000 1.394 159 M HN 0.265 nan 8.290 nan 0.000 0.426 160 A N -0.681 122.079 122.820 -0.100 0.000 2.067 160 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 160 A C 2.110 179.670 177.584 -0.041 0.000 1.156 160 A CA 1.686 53.686 52.037 -0.062 0.000 0.683 160 A CB -0.446 18.510 19.000 -0.074 0.000 0.808 160 A HN 0.498 nan 8.150 nan 0.000 0.455 161 T N -1.543 112.964 114.554 -0.078 0.000 3.026 161 T HA 0.079 4.429 4.350 -0.000 0.000 0.245 161 T C 1.798 176.454 174.700 -0.073 0.000 1.004 161 T CA 0.678 62.752 62.100 -0.043 0.000 1.069 161 T CB -0.029 68.837 68.868 -0.004 0.000 1.005 161 T HN 0.468 nan 8.240 nan 0.000 0.472 162 K N 1.166 121.442 120.400 -0.206 0.000 2.089 162 K HA -0.104 4.216 4.320 -0.000 0.000 0.210 162 K C -0.173 176.129 176.600 -0.498 0.000 1.048 162 K CA 1.435 57.483 56.287 -0.398 0.000 0.926 162 K CB -0.291 31.782 32.500 -0.711 0.000 0.714 162 K HN 0.354 nan 8.250 nan 0.000 0.448 163 F N 1.971 121.913 119.950 -0.013 0.000 2.578 163 F HA 0.270 4.797 4.527 -0.000 0.000 0.314 163 F C -0.216 175.579 175.800 -0.009 0.000 1.225 163 F CA -1.115 56.880 58.000 -0.009 0.000 1.215 163 F CB -0.264 38.723 39.000 -0.023 0.000 1.448 163 F HN 0.051 nan 8.300 nan 0.000 0.548 164 N N 0.000 118.753 118.700 0.089 0.000 1.763 164 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 164 N CA 0.000 53.086 53.050 0.060 0.000 0.885 164 N CB 0.000 38.526 38.487 0.065 0.000 1.341 164 N HN 0.000 nan 8.380 nan 0.000 0.667