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 4sdh_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGNVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKINGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 0.000 0.000 1.055 2 S CA 0.000 58.215 58.200 0.026 0.000 1.107 2 S CB 0.000 63.204 63.200 0.007 0.000 0.593 3 V N 2.305 122.203 119.914 -0.028 0.000 2.453 3 V HA -0.017 4.041 4.120 -0.103 0.000 0.247 3 V C 1.984 178.000 176.094 -0.130 0.000 1.048 3 V CA 2.062 64.288 62.300 -0.125 0.000 1.049 3 V CB -0.872 30.832 31.823 -0.198 0.000 0.672 3 V HN 0.602 nan 8.190 nan 0.000 0.457 4 Y N 1.078 121.339 120.300 -0.066 0.000 2.165 4 Y HA -0.243 4.247 4.550 -0.101 0.000 0.286 4 Y C 2.483 178.347 175.900 -0.060 0.000 1.155 4 Y CA 1.927 59.990 58.100 -0.061 0.000 1.164 4 Y CB -0.470 37.961 38.460 -0.047 0.000 0.978 4 Y HN 0.316 nan 8.280 nan 0.000 0.513 5 D N -0.694 119.768 120.400 0.104 0.000 2.144 5 D HA -0.151 4.427 4.640 -0.103 0.000 0.199 5 D C 2.238 178.536 176.300 -0.003 0.000 0.984 5 D CA 1.384 55.407 54.000 0.039 0.000 0.834 5 D CB -0.524 40.290 40.800 0.024 0.000 0.955 5 D HN 0.343 nan 8.370 nan 0.000 0.465 6 A N 0.890 123.691 122.820 -0.032 0.000 1.929 6 A HA 0.053 4.311 4.320 -0.103 0.000 0.216 6 A C 2.282 179.816 177.584 -0.083 0.000 1.176 6 A CA 1.814 53.814 52.037 -0.062 0.000 0.628 6 A CB -0.651 18.297 19.000 -0.087 0.000 0.816 6 A HN 0.212 nan 8.150 nan 0.000 0.444 7 A N -0.006 122.755 122.820 -0.099 0.000 2.019 7 A HA 0.155 4.413 4.320 -0.103 0.000 0.219 7 A C 2.359 179.904 177.584 -0.066 0.000 1.164 7 A CA 1.809 53.777 52.037 -0.116 0.000 0.644 7 A CB -0.864 18.045 19.000 -0.150 0.000 0.805 7 A HN 1.095 nan 8.150 nan 0.000 0.449 8 A N -1.126 121.679 122.820 -0.026 0.000 2.131 8 A HA -0.149 4.109 4.320 -0.103 0.000 0.220 8 A C 1.914 179.477 177.584 -0.035 0.000 1.158 8 A CA 1.436 53.463 52.037 -0.017 0.000 0.665 8 A CB -0.315 18.685 19.000 -0.000 0.000 0.795 8 A HN 0.510 nan 8.150 nan 0.000 0.460 9 Q N -0.566 119.205 119.800 -0.048 0.000 2.432 9 Q HA 0.128 4.407 4.340 -0.103 0.000 0.205 9 Q C 0.173 176.132 176.000 -0.069 0.000 0.945 9 Q CA 0.364 56.135 55.803 -0.052 0.000 0.924 9 Q CB -0.153 28.555 28.738 -0.051 0.000 1.016 9 Q HN 0.651 nan 8.270 nan 0.000 0.503 10 L N 2.954 124.127 121.223 -0.084 0.000 2.395 10 L HA 0.105 4.384 4.340 -0.103 0.000 0.268 10 L C 0.774 177.595 176.870 -0.081 0.000 1.223 10 L CA -0.378 54.400 54.840 -0.103 0.000 1.093 10 L CB -0.391 41.588 42.059 -0.133 0.000 1.349 10 L HN 0.014 nan 8.230 nan 0.000 0.427 11 T N -1.699 112.812 114.554 -0.071 0.000 2.766 11 T HA 0.311 4.599 4.350 -0.103 0.000 0.295 11 T C 1.457 176.122 174.700 -0.059 0.000 1.024 11 T CA -0.062 62.005 62.100 -0.055 0.000 1.018 11 T CB 1.660 70.499 68.868 -0.048 0.000 1.002 11 T HN 0.430 nan 8.240 nan 0.000 0.532 12 A N 0.672 123.465 122.820 -0.045 0.000 1.940 12 A HA -0.098 4.160 4.320 -0.103 0.000 0.219 12 A C 2.037 179.594 177.584 -0.045 0.000 1.176 12 A CA 1.815 53.827 52.037 -0.041 0.000 0.631 12 A CB -1.049 17.934 19.000 -0.028 0.000 0.814 12 A HN 0.896 nan 8.150 nan 0.000 0.446 13 D N -0.464 119.907 120.400 -0.048 0.000 2.117 13 D HA -0.074 4.505 4.640 -0.103 0.000 0.198 13 D C 2.097 178.351 176.300 -0.077 0.000 0.982 13 D CA 1.273 55.241 54.000 -0.054 0.000 0.828 13 D CB -0.406 40.362 40.800 -0.054 0.000 0.967 13 D HN 0.207 nan 8.370 nan 0.000 0.464 14 V N 1.405 121.266 119.914 -0.087 0.000 2.261 14 V HA -0.252 3.806 4.120 -0.103 0.000 0.246 14 V C 2.316 178.328 176.094 -0.136 0.000 1.047 14 V CA 1.623 63.853 62.300 -0.117 0.000 1.015 14 V CB -0.359 31.393 31.823 -0.117 0.000 0.642 14 V HN 0.208 nan 8.190 nan 0.000 0.446 15 K N 0.163 120.492 120.400 -0.118 0.000 2.103 15 K HA -0.264 3.995 4.320 -0.103 0.000 0.207 15 K C 2.216 178.766 176.600 -0.082 0.000 1.048 15 K CA 1.666 57.881 56.287 -0.120 0.000 0.930 15 K CB -0.237 32.206 32.500 -0.094 0.000 0.716 15 K HN 0.269 nan 8.250 nan 0.000 0.444 16 K N 1.680 122.052 120.400 -0.046 0.000 2.057 16 K HA -0.131 4.128 4.320 -0.103 0.000 0.206 16 K C 1.428 178.055 176.600 0.045 0.000 1.050 16 K CA 1.690 57.978 56.287 0.002 0.000 0.935 16 K CB -0.100 32.404 32.500 0.007 0.000 0.715 16 K HN 0.003 nan 8.250 nan 0.000 0.439 17 D N 0.242 120.646 120.400 0.006 0.000 2.144 17 D HA -0.093 4.485 4.640 -0.103 0.000 0.200 17 D C 1.911 178.308 176.300 0.162 0.000 0.978 17 D CA 0.955 55.011 54.000 0.093 0.000 0.833 17 D CB -0.050 40.652 40.800 -0.163 0.000 0.961 17 D HN 0.193 nan 8.370 nan 0.000 0.470 18 L N 0.439 121.619 121.223 -0.071 0.000 1.994 18 L HA -0.146 4.133 4.340 -0.103 0.000 0.208 18 L C 2.600 179.473 176.870 0.004 0.000 1.071 18 L CA 1.253 55.940 54.840 -0.256 0.000 0.745 18 L CB -0.257 41.478 42.059 -0.539 0.000 0.892 18 L HN -0.060 nan 8.230 nan 0.000 0.431 19 R N -0.127 120.385 120.500 0.019 0.000 2.081 19 R HA -0.162 4.117 4.340 -0.103 0.000 0.235 19 R C 1.945 178.344 176.300 0.164 0.000 1.131 19 R CA 1.600 57.765 56.100 0.109 0.000 0.960 19 R CB -0.474 29.866 30.300 0.066 0.000 0.856 19 R HN 0.349 nan 8.270 nan 0.000 0.436 20 D N 0.188 120.683 120.400 0.159 0.000 2.117 20 D HA -0.126 4.452 4.640 -0.103 0.000 0.197 20 D C 2.094 178.421 176.300 0.045 0.000 0.987 20 D CA 1.899 55.998 54.000 0.164 0.000 0.829 20 D CB -0.267 40.694 40.800 0.269 0.000 0.961 20 D HN 0.241 nan 8.370 nan 0.000 0.460 21 S N -0.401 115.265 115.700 -0.057 0.000 2.387 21 S HA -0.139 4.270 4.470 -0.103 0.000 0.226 21 S C 2.021 176.503 174.600 -0.196 0.000 1.026 21 S CA 0.302 58.115 58.200 -0.645 0.000 0.972 21 S CB -0.928 61.917 63.200 -0.592 0.000 0.814 21 S HN 0.499 nan 8.310 nan 0.000 0.477 22 W N 2.782 124.083 121.300 0.001 0.000 2.374 22 W HA -0.039 4.558 4.660 -0.105 0.000 0.288 22 W C 2.051 178.559 176.519 -0.018 0.000 1.218 22 W CA 1.438 58.825 57.345 0.069 0.000 1.245 22 W CB -0.194 29.355 29.460 0.148 0.000 1.126 22 W HN 0.358 nan 8.180 nan 0.000 0.545 23 K N 0.190 120.585 120.400 -0.007 0.000 2.160 23 K HA -0.208 4.050 4.320 -0.103 0.000 0.206 23 K C 1.685 178.180 176.600 -0.176 0.000 1.047 23 K CA 1.824 58.062 56.287 -0.083 0.000 0.930 23 K CB -0.137 32.377 32.500 0.023 0.000 0.720 23 K HN 0.060 nan 8.250 nan 0.000 0.450 24 V N 0.707 120.524 119.914 -0.161 0.000 2.436 24 V HA -0.150 3.909 4.120 -0.103 0.000 0.240 24 V C 2.150 178.081 176.094 -0.272 0.000 1.040 24 V CA 0.752 62.981 62.300 -0.119 0.000 1.052 24 V CB -0.196 31.706 31.823 0.130 0.000 0.707 24 V HN 0.224 nan 8.190 nan 0.000 0.469 25 I N 1.706 122.058 120.570 -0.363 0.000 2.208 25 I HA -0.156 3.953 4.170 -0.103 0.000 0.245 25 I C 2.465 178.130 176.117 -0.753 0.000 1.097 25 I CA 2.148 63.179 61.300 -0.448 0.000 1.363 25 I CB -1.841 35.938 38.000 -0.367 0.000 1.051 25 I HN 0.418 nan 8.210 nan 0.000 0.413 26 G N 0.108 108.085 108.800 -1.371 0.000 2.848 26 G HA2 -0.103 3.795 3.960 -0.103 0.000 0.208 26 G HA3 -0.103 3.795 3.960 -0.103 0.000 0.208 26 G C 1.565 175.998 174.900 -0.778 0.000 1.152 26 G CA 0.810 44.877 45.100 -1.721 0.000 0.789 26 G HN 0.537 nan 8.290 nan 0.000 0.531 27 S N -0.994 114.390 115.700 -0.527 0.000 2.562 27 S HA 0.065 4.474 4.470 -0.103 0.000 0.221 27 S C 0.521 174.989 174.600 -0.220 0.000 0.975 27 S CA 0.441 58.465 58.200 -0.293 0.000 0.918 27 S CB 0.357 63.429 63.200 -0.213 0.000 0.772 27 S HN 0.128 nan 8.310 nan 0.000 0.531 28 D N 0.684 120.936 120.400 -0.247 0.000 2.468 28 D HA 0.339 4.918 4.640 -0.103 0.000 0.272 28 D C 0.568 176.756 176.300 -0.188 0.000 1.221 28 D CA -0.397 53.501 54.000 -0.169 0.000 0.860 28 D CB 0.697 41.419 40.800 -0.130 0.000 1.190 28 D HN 0.056 nan 8.370 nan 0.000 0.509 29 K N 1.000 121.288 120.400 -0.186 0.000 2.057 29 K HA -0.156 4.103 4.320 -0.103 0.000 0.207 29 K C 1.735 178.276 176.600 -0.098 0.000 1.049 29 K CA 0.921 57.102 56.287 -0.177 0.000 0.931 29 K CB 0.372 32.747 32.500 -0.209 0.000 0.714 29 K HN 0.202 nan 8.250 nan 0.000 0.440 30 K N 0.571 120.936 120.400 -0.058 0.000 2.001 30 K HA -0.112 4.147 4.320 -0.103 0.000 0.208 30 K C 2.226 178.794 176.600 -0.053 0.000 1.048 30 K CA 1.555 57.823 56.287 -0.033 0.000 0.932 30 K CB -0.310 32.184 32.500 -0.011 0.000 0.715 30 K HN 0.181 nan 8.250 nan 0.000 0.437 31 G N 1.042 109.803 108.800 -0.065 0.000 2.433 31 G HA2 -0.259 3.640 3.960 -0.103 0.000 0.216 31 G HA3 -0.259 3.640 3.960 -0.103 0.000 0.216 31 G C 1.333 176.181 174.900 -0.086 0.000 1.186 31 G CA 0.901 45.960 45.100 -0.069 0.000 0.779 31 G HN 0.304 nan 8.290 nan 0.000 0.543 32 N N 1.093 119.725 118.700 -0.113 0.000 2.216 32 N HA -0.058 4.621 4.740 -0.103 0.000 0.183 32 N C 2.350 177.786 175.510 -0.122 0.000 1.017 32 N CA 1.189 54.160 53.050 -0.131 0.000 0.861 32 N CB -0.685 37.696 38.487 -0.176 0.000 0.986 32 N HN 0.317 nan 8.380 nan 0.000 0.428 33 G N 0.971 109.707 108.800 -0.108 0.000 2.421 33 G HA2 -0.164 3.735 3.960 -0.103 0.000 0.216 33 G HA3 -0.164 3.735 3.960 -0.103 0.000 0.216 33 G C 1.726 176.564 174.900 -0.103 0.000 1.171 33 G CA 0.658 45.700 45.100 -0.097 0.000 0.775 33 G HN 0.170 nan 8.290 nan 0.000 0.543 34 V N 1.599 121.463 119.914 -0.083 0.000 2.295 34 V HA -0.120 3.938 4.120 -0.103 0.000 0.246 34 V C 3.348 179.378 176.094 -0.106 0.000 1.049 34 V CA 1.988 64.240 62.300 -0.080 0.000 1.024 34 V CB -0.842 30.953 31.823 -0.046 0.000 0.648 34 V HN 0.472 nan 8.190 nan 0.000 0.447 35 A N -0.434 122.327 122.820 -0.099 0.000 1.940 35 A HA -0.226 4.033 4.320 -0.103 0.000 0.219 35 A C 2.163 179.667 177.584 -0.133 0.000 1.176 35 A CA 2.095 54.072 52.037 -0.101 0.000 0.631 35 A CB -0.572 18.372 19.000 -0.093 0.000 0.814 35 A HN 0.430 nan 8.150 nan 0.000 0.446 36 L N -0.946 120.186 121.223 -0.152 0.000 1.976 36 L HA -0.180 4.098 4.340 -0.103 0.000 0.209 36 L C 2.586 179.305 176.870 -0.251 0.000 1.071 36 L CA 2.051 56.784 54.840 -0.178 0.000 0.746 36 L CB -0.482 41.478 42.059 -0.166 0.000 0.890 36 L HN 0.307 nan 8.230 nan 0.000 0.432 37 M N -0.936 118.482 119.600 -0.304 0.000 2.086 37 M HA -0.159 4.259 4.480 -0.103 0.000 0.261 37 M C 2.370 178.258 176.300 -0.686 0.000 1.067 37 M CA 2.256 57.210 55.300 -0.576 0.000 1.116 37 M CB -1.945 30.345 32.600 -0.516 0.000 1.348 37 M HN 0.562 nan 8.290 nan 0.000 0.407 38 T N -2.813 111.536 114.554 -0.341 0.000 2.867 38 T HA -0.087 4.202 4.350 -0.103 0.000 0.268 38 T C 1.747 176.381 174.700 -0.110 0.000 1.057 38 T CA 1.868 63.872 62.100 -0.160 0.000 1.136 38 T CB -0.790 68.052 68.868 -0.044 0.000 0.874 38 T HN 0.293 nan 8.240 nan 0.000 0.466 39 T N 2.066 116.536 114.554 -0.140 0.000 2.821 39 T HA 0.086 4.374 4.350 -0.103 0.000 0.267 39 T C 1.752 176.405 174.700 -0.079 0.000 1.046 39 T CA 1.095 63.144 62.100 -0.086 0.000 1.139 39 T CB -0.481 68.334 68.868 -0.088 0.000 0.871 39 T HN 0.261 nan 8.240 nan 0.000 0.454 40 L N 0.627 121.747 121.223 -0.172 0.000 2.017 40 L HA -0.018 4.261 4.340 -0.103 0.000 0.208 40 L C 1.890 178.801 176.870 0.068 0.000 1.073 40 L CA 1.829 56.597 54.840 -0.121 0.000 0.745 40 L CB -0.787 41.115 42.059 -0.261 0.000 0.894 40 L HN 0.118 nan 8.230 nan 0.000 0.432 41 F N 0.017 119.949 119.950 -0.030 0.000 2.186 41 F HA -0.045 4.516 4.527 0.057 0.000 0.299 41 F C 2.544 178.345 175.800 0.001 0.000 1.090 41 F CA 0.659 58.652 58.000 -0.012 0.000 1.307 41 F CB -1.712 37.265 39.000 -0.039 0.000 1.019 41 F HN 0.224 nan 8.300 nan 0.000 0.489 42 A N -0.017 122.912 122.820 0.181 0.000 1.873 42 A HA -0.143 4.116 4.320 -0.103 0.000 0.215 42 A C 1.933 179.563 177.584 0.076 0.000 1.186 42 A CA 1.961 54.057 52.037 0.098 0.000 0.616 42 A CB -0.710 18.323 19.000 0.056 0.000 0.823 42 A HN 0.234 nan 8.150 nan 0.000 0.442 43 D N -0.551 119.889 120.400 0.066 0.000 2.249 43 D HA 0.026 4.604 4.640 -0.103 0.000 0.205 43 D C -0.177 176.165 176.300 0.070 0.000 0.962 43 D CA 0.804 54.835 54.000 0.053 0.000 0.860 43 D CB -0.180 40.638 40.800 0.030 0.000 0.955 43 D HN 0.476 nan 8.370 nan 0.000 0.505 44 N N 0.301 119.063 118.700 0.104 0.000 2.791 44 N HA 0.067 4.745 4.740 -0.103 0.000 0.265 44 N C 0.875 176.480 175.510 0.159 0.000 1.580 44 N CA -0.132 52.991 53.050 0.121 0.000 0.809 44 N CB 1.134 39.697 38.487 0.128 0.000 1.178 44 N HN -0.000 nan 8.380 nan 0.000 0.499 45 Q N 0.739 120.609 119.800 0.117 0.000 2.197 45 Q HA -0.287 3.991 4.340 -0.103 0.000 0.207 45 Q C 1.307 177.359 176.000 0.087 0.000 0.984 45 Q CA 1.543 57.403 55.803 0.094 0.000 0.869 45 Q CB -0.176 28.591 28.738 0.049 0.000 0.906 45 Q HN 0.467 nan 8.270 nan 0.000 0.426 46 E N 1.684 121.941 120.200 0.096 0.000 2.331 46 E HA -0.193 4.095 4.350 -0.103 0.000 0.199 46 E C 1.755 178.453 176.600 0.163 0.000 1.008 46 E CA 1.729 58.182 56.400 0.090 0.000 0.843 46 E CB -0.689 29.063 29.700 0.086 0.000 0.761 46 E HN 0.652 nan 8.360 nan 0.000 0.507 47 T N -0.815 113.901 114.554 0.271 0.000 3.035 47 T HA 0.029 4.318 4.350 -0.103 0.000 0.268 47 T C 2.105 177.120 174.700 0.525 0.000 1.109 47 T CA 0.603 62.993 62.100 0.482 0.000 1.119 47 T CB -0.564 68.615 68.868 0.519 0.000 0.900 47 T HN 0.178 nan 8.240 nan 0.000 0.503 48 I N 1.837 122.522 120.570 0.191 0.000 2.423 48 I HA -0.050 4.059 4.170 -0.103 0.000 0.254 48 I C 2.958 179.105 176.117 0.051 0.000 1.151 48 I CA 1.061 62.321 61.300 -0.067 0.000 1.421 48 I CB -0.935 36.859 38.000 -0.343 0.000 1.079 48 I HN 0.428 nan 8.210 nan 0.000 0.431 49 G N 0.593 109.388 108.800 -0.008 0.000 2.503 49 G HA2 -0.291 3.607 3.960 -0.103 0.000 0.221 49 G HA3 -0.291 3.607 3.960 -0.103 0.000 0.221 49 G C 1.346 176.091 174.900 -0.259 0.000 1.131 49 G CA 0.957 45.954 45.100 -0.171 0.000 0.756 49 G HN 0.409 nan 8.290 nan 0.000 0.572 50 Y N -1.183 119.054 120.300 -0.105 0.000 2.546 50 Y HA 0.316 4.808 4.550 -0.096 0.000 0.287 50 Y C 1.016 176.593 175.900 -0.538 0.000 1.158 50 Y CA -0.121 57.770 58.100 -0.347 0.000 1.307 50 Y CB 0.203 38.314 38.460 -0.582 0.000 1.036 50 Y HN 0.162 nan 8.280 nan 0.000 0.532 51 F N -0.527 119.475 119.950 0.086 0.000 2.772 51 F HA 0.270 4.692 4.527 -0.174 0.000 0.302 51 F C 1.687 177.460 175.800 -0.045 0.000 1.136 51 F CA -0.678 57.331 58.000 0.016 0.000 1.322 51 F CB -0.016 39.011 39.000 0.046 0.000 0.967 51 F HN -0.152 nan 8.300 nan 0.000 0.513 52 K N 1.040 121.469 120.400 0.048 0.000 2.113 52 K HA -0.217 4.042 4.320 -0.103 0.000 0.208 52 K C 2.371 178.988 176.600 0.029 0.000 1.047 52 K CA 1.378 57.672 56.287 0.011 0.000 0.928 52 K CB -0.006 32.478 32.500 -0.027 0.000 0.716 52 K HN 0.245 nan 8.250 nan 0.000 0.446 53 R N 0.651 121.175 120.500 0.040 0.000 2.159 53 R HA -0.096 4.183 4.340 -0.103 0.000 0.237 53 R C 1.935 178.275 176.300 0.066 0.000 1.131 53 R CA 1.130 57.256 56.100 0.044 0.000 0.982 53 R CB -0.136 30.187 30.300 0.039 0.000 0.868 53 R HN 0.280 nan 8.270 nan 0.000 0.453 54 L N -0.280 121.004 121.223 0.101 0.000 2.478 54 L HA 0.085 4.364 4.340 -0.103 0.000 0.223 54 L C 1.510 178.415 176.870 0.058 0.000 1.140 54 L CA 0.543 55.442 54.840 0.098 0.000 0.842 54 L CB -0.664 41.478 42.059 0.139 0.000 0.953 54 L HN 0.526 nan 8.230 nan 0.000 0.452 55 G N 1.041 109.862 108.800 0.035 0.000 2.509 55 G HA2 -0.385 3.514 3.960 -0.103 0.000 0.259 55 G HA3 -0.385 3.514 3.960 -0.103 0.000 0.259 55 G C 0.102 175.001 174.900 -0.002 0.000 1.169 55 G CA 0.221 45.330 45.100 0.014 0.000 0.953 55 G HN 0.448 nan 8.290 nan 0.000 0.563 56 N N 1.255 119.956 118.700 0.002 0.000 2.671 56 N HA 0.259 4.938 4.740 -0.103 0.000 0.274 56 N C 1.938 177.451 175.510 0.005 0.000 1.188 56 N CA 0.377 53.424 53.050 -0.005 0.000 1.065 56 N CB 0.203 38.690 38.487 0.000 0.000 1.415 56 N HN 1.043 nan 8.380 nan 0.000 0.511 57 V N 0.560 120.464 119.914 -0.017 0.000 2.867 57 V HA -0.174 3.884 4.120 -0.103 0.000 0.260 57 V C 2.082 178.210 176.094 0.058 0.000 1.099 57 V CA 1.784 64.098 62.300 0.024 0.000 1.122 57 V CB -0.755 31.007 31.823 -0.102 0.000 0.708 57 V HN 0.628 nan 8.190 nan 0.000 0.490 58 S N -0.462 115.248 115.700 0.017 0.000 2.481 58 S HA -0.141 4.268 4.470 -0.103 0.000 0.231 58 S C 1.827 176.446 174.600 0.032 0.000 0.996 58 S CA 0.879 59.096 58.200 0.028 0.000 0.942 58 S CB -0.468 62.736 63.200 0.008 0.000 0.768 58 S HN 0.649 nan 8.310 nan 0.000 0.520 59 Q N 1.125 120.944 119.800 0.031 0.000 2.378 59 Q HA 0.217 4.495 4.340 -0.103 0.000 0.205 59 Q C 1.754 177.773 176.000 0.033 0.000 0.954 59 Q CA 0.729 56.548 55.803 0.027 0.000 0.901 59 Q CB -0.943 27.810 28.738 0.024 0.000 0.981 59 Q HN 0.711 nan 8.270 nan 0.000 0.483 60 G N 1.491 110.321 108.800 0.049 0.000 2.574 60 G HA2 -0.447 3.451 3.960 -0.103 0.000 0.286 60 G HA3 -0.447 3.451 3.960 -0.103 0.000 0.286 60 G C 0.793 175.711 174.900 0.031 0.000 1.212 60 G CA 0.541 45.666 45.100 0.042 0.000 0.979 60 G HN 0.364 nan 8.290 nan 0.000 0.557 61 M N 0.699 120.308 119.600 0.016 0.000 2.195 61 M HA -0.001 4.417 4.480 -0.103 0.000 0.260 61 M C 2.700 179.012 176.300 0.018 0.000 1.066 61 M CA 2.824 58.131 55.300 0.012 0.000 1.089 61 M CB -0.375 32.225 32.600 0.001 0.000 1.377 61 M HN 1.011 nan 8.290 nan 0.000 0.411 62 A N -0.022 122.809 122.820 0.018 0.000 2.119 62 A HA -0.112 4.147 4.320 -0.103 0.000 0.217 62 A C 0.991 178.590 177.584 0.024 0.000 1.153 62 A CA 0.804 52.852 52.037 0.018 0.000 0.692 62 A CB -0.986 18.022 19.000 0.015 0.000 0.799 62 A HN 0.728 nan 8.150 nan 0.000 0.458 63 N N 0.313 119.032 118.700 0.032 0.000 2.401 63 N HA 0.076 4.754 4.740 -0.103 0.000 0.255 63 N C -0.072 175.465 175.510 0.045 0.000 1.110 63 N CA -0.302 52.772 53.050 0.039 0.000 0.949 63 N CB 0.523 39.038 38.487 0.047 0.000 1.110 63 N HN 0.109 nan 8.380 nan 0.000 0.490 64 D N 3.316 123.741 120.400 0.041 0.000 2.123 64 D HA -0.174 4.405 4.640 -0.103 0.000 0.196 64 D C 1.197 177.534 176.300 0.061 0.000 0.992 64 D CA 1.439 55.465 54.000 0.045 0.000 0.833 64 D CB 0.201 41.023 40.800 0.036 0.000 0.954 64 D HN 0.626 nan 8.370 nan 0.000 0.455 65 K N 0.045 120.485 120.400 0.067 0.000 2.057 65 K HA -0.097 4.161 4.320 -0.103 0.000 0.206 65 K C 2.108 178.783 176.600 0.125 0.000 1.050 65 K CA 0.359 56.701 56.287 0.092 0.000 0.935 65 K CB -0.199 32.352 32.500 0.085 0.000 0.715 65 K HN 0.045 nan 8.250 nan 0.000 0.439 66 L N 1.647 122.937 121.223 0.111 0.000 2.046 66 L HA -0.140 4.138 4.340 -0.103 0.000 0.208 66 L C 2.377 179.317 176.870 0.117 0.000 1.077 66 L CA 1.586 56.503 54.840 0.128 0.000 0.747 66 L CB -0.393 41.731 42.059 0.107 0.000 0.896 66 L HN 0.023 nan 8.230 nan 0.000 0.432 67 R N -0.672 119.876 120.500 0.081 0.000 2.073 67 R HA -0.135 4.143 4.340 -0.103 0.000 0.234 67 R C 2.211 178.554 176.300 0.072 0.000 1.134 67 R CA 1.513 57.648 56.100 0.059 0.000 0.952 67 R CB -0.891 29.434 30.300 0.042 0.000 0.850 67 R HN 0.553 nan 8.270 nan 0.000 0.433 68 G N -0.468 108.385 108.800 0.089 0.000 2.491 68 G HA2 -0.380 3.518 3.960 -0.103 0.000 0.218 68 G HA3 -0.380 3.518 3.960 -0.103 0.000 0.218 68 G C 1.276 176.248 174.900 0.120 0.000 1.180 68 G CA 1.503 46.661 45.100 0.095 0.000 0.774 68 G HN 0.552 nan 8.290 nan 0.000 0.562 69 H N 0.757 119.875 119.070 0.081 0.000 2.353 69 H HA 0.001 4.503 4.556 -0.089 0.000 0.300 69 H C 2.743 178.122 175.328 0.085 0.000 1.090 69 H CA 1.965 58.075 56.048 0.103 0.000 1.327 69 H CB -0.093 29.745 29.762 0.128 0.000 1.383 69 H HN 0.304 nan 8.280 nan 0.000 0.508 70 S N -0.027 115.649 115.700 -0.040 0.000 2.356 70 S HA -0.112 4.297 4.470 -0.103 0.000 0.223 70 S C 2.299 176.860 174.600 -0.065 0.000 1.032 70 S CA 1.381 59.526 58.200 -0.091 0.000 1.005 70 S CB -0.237 62.946 63.200 -0.028 0.000 0.867 70 S HN 0.407 nan 8.310 nan 0.000 0.449 71 I N 1.510 122.085 120.570 0.009 0.000 2.226 71 I HA -0.187 3.921 4.170 -0.103 0.000 0.245 71 I C 2.495 178.716 176.117 0.173 0.000 1.100 71 I CA 1.166 62.517 61.300 0.086 0.000 1.374 71 I CB -0.801 37.275 38.000 0.127 0.000 1.057 71 I HN 0.274 nan 8.210 nan 0.000 0.413 72 T N 1.369 115.989 114.554 0.110 0.000 2.746 72 T HA -0.194 4.094 4.350 -0.103 0.000 0.267 72 T C 1.963 176.727 174.700 0.106 0.000 1.039 72 T CA 1.296 63.484 62.100 0.147 0.000 1.142 72 T CB -0.409 68.499 68.868 0.068 0.000 0.866 72 T HN 0.316 nan 8.240 nan 0.000 0.444 73 L N 0.761 121.943 121.223 -0.068 0.000 2.013 73 L HA -0.167 4.111 4.340 -0.103 0.000 0.212 73 L C 2.290 179.156 176.870 -0.006 0.000 1.073 73 L CA 1.627 56.434 54.840 -0.054 0.000 0.753 73 L CB -0.415 41.538 42.059 -0.176 0.000 0.890 73 L HN 0.186 nan 8.230 nan 0.000 0.432 74 M N -1.354 118.240 119.600 -0.009 0.000 2.267 74 M HA -0.229 4.189 4.480 -0.103 0.000 0.263 74 M C 2.217 178.445 176.300 -0.121 0.000 1.063 74 M CA 1.704 56.997 55.300 -0.012 0.000 1.090 74 M CB -1.271 31.290 32.600 -0.065 0.000 1.392 74 M HN 0.346 nan 8.290 nan 0.000 0.422 75 Y N 0.228 120.546 120.300 0.029 0.000 2.373 75 Y HA 0.005 4.493 4.550 -0.104 0.000 0.293 75 Y C 2.577 178.392 175.900 -0.142 0.000 1.129 75 Y CA 1.050 59.146 58.100 -0.007 0.000 1.226 75 Y CB -0.733 37.732 38.460 0.008 0.000 1.000 75 Y HN 0.261 nan 8.280 nan 0.000 0.549 76 A N 0.190 122.946 122.820 -0.106 0.000 1.873 76 A HA -0.129 4.129 4.320 -0.103 0.000 0.215 76 A C 2.153 179.152 177.584 -0.974 0.000 1.186 76 A CA 1.422 53.173 52.037 -0.475 0.000 0.616 76 A CB -0.982 17.844 19.000 -0.290 0.000 0.823 76 A HN 0.448 nan 8.150 nan 0.000 0.442 77 L N -0.992 119.840 121.223 -0.651 0.000 2.056 77 L HA -0.225 4.053 4.340 -0.103 0.000 0.207 77 L C 2.840 179.225 176.870 -0.808 0.000 1.078 77 L CA 1.670 56.094 54.840 -0.693 0.000 0.749 77 L CB -0.562 41.210 42.059 -0.479 0.000 0.901 77 L HN 0.496 nan 8.230 nan 0.000 0.433 78 Q N 0.887 120.355 119.800 -0.553 0.000 2.061 78 Q HA -0.260 4.018 4.340 -0.103 0.000 0.204 78 Q C 2.000 177.853 176.000 -0.244 0.000 0.984 78 Q CA 2.132 57.754 55.803 -0.301 0.000 0.846 78 Q CB -0.316 28.451 28.738 0.048 0.000 0.902 78 Q HN 0.357 nan 8.270 nan 0.000 0.421 79 N N -0.584 117.984 118.700 -0.220 0.000 2.025 79 N HA -0.170 4.508 4.740 -0.103 0.000 0.194 79 N C 1.423 176.891 175.510 -0.071 0.000 1.044 79 N CA 1.819 54.794 53.050 -0.125 0.000 0.851 79 N CB -0.475 37.928 38.487 -0.138 0.000 1.036 79 N HN 0.275 nan 8.380 nan 0.000 0.422 80 F N 1.243 121.052 119.950 -0.235 0.000 2.091 80 F HA -0.122 4.342 4.527 -0.105 0.000 0.299 80 F C 2.388 178.006 175.800 -0.302 0.000 1.103 80 F CA 0.383 58.217 58.000 -0.277 0.000 1.228 80 F CB -1.026 37.773 39.000 -0.336 0.000 0.984 80 F HN 0.062 nan 8.300 nan 0.000 0.477 81 I N 0.273 120.709 120.570 -0.223 0.000 2.208 81 I HA -0.259 3.849 4.170 -0.103 0.000 0.245 81 I C 1.992 178.022 176.117 -0.146 0.000 1.097 81 I CA 1.493 62.617 61.300 -0.292 0.000 1.363 81 I CB -1.293 36.369 38.000 -0.563 0.000 1.051 81 I HN 0.095 nan 8.210 nan 0.000 0.413 82 D N 0.518 120.856 120.400 -0.103 0.000 2.218 82 D HA -0.145 4.434 4.640 -0.103 0.000 0.204 82 D C 1.891 178.175 176.300 -0.026 0.000 0.976 82 D CA 0.863 54.843 54.000 -0.032 0.000 0.853 82 D CB -0.076 40.724 40.800 -0.000 0.000 0.939 82 D HN 0.394 nan 8.370 nan 0.000 0.481 83 Q N -0.089 119.692 119.800 -0.031 0.000 2.320 83 Q HA 0.155 4.433 4.340 -0.103 0.000 0.201 83 Q C 2.124 178.089 176.000 -0.059 0.000 0.910 83 Q CA -0.120 55.665 55.803 -0.030 0.000 0.946 83 Q CB 0.240 28.967 28.738 -0.018 0.000 1.062 83 Q HN 0.379 nan 8.270 nan 0.000 0.503 84 L N 0.583 121.760 121.223 -0.077 0.000 2.131 84 L HA -0.180 4.098 4.340 -0.103 0.000 0.210 84 L C 1.187 178.015 176.870 -0.069 0.000 1.092 84 L CA 1.075 55.857 54.840 -0.097 0.000 0.759 84 L CB -0.120 41.867 42.059 -0.120 0.000 0.903 84 L HN 0.092 nan 8.230 nan 0.000 0.435 85 D N -0.649 119.723 120.400 -0.046 0.000 2.355 85 D HA -0.038 4.540 4.640 -0.103 0.000 0.218 85 D C 0.554 176.841 176.300 -0.021 0.000 1.004 85 D CA 0.581 54.563 54.000 -0.030 0.000 0.880 85 D CB -0.023 40.765 40.800 -0.019 0.000 0.911 85 D HN 0.135 nan 8.370 nan 0.000 0.528 86 N N 0.364 119.049 118.700 -0.024 0.000 2.682 86 N HA 0.147 4.826 4.740 -0.103 0.000 0.252 86 N C -2.198 173.302 175.510 -0.017 0.000 1.081 86 N CA -1.850 51.195 53.050 -0.009 0.000 0.844 86 N CB 1.967 40.453 38.487 -0.001 0.000 1.167 86 N HN -0.281 nan 8.380 nan 0.000 0.523 87 P HA -0.118 nan 4.420 nan 0.000 0.217 87 P C 0.569 177.858 177.300 -0.020 0.000 1.151 87 P CA 1.176 64.268 63.100 -0.013 0.000 0.849 87 P CB 0.475 32.220 31.700 0.074 0.000 0.787 88 D N -0.805 119.644 120.400 0.082 0.000 2.144 88 D HA -0.144 4.434 4.640 -0.103 0.000 0.199 88 D C 1.456 177.751 176.300 -0.008 0.000 0.984 88 D CA 1.158 55.220 54.000 0.103 0.000 0.834 88 D CB -0.623 40.257 40.800 0.133 0.000 0.955 88 D HN 0.204 nan 8.370 nan 0.000 0.465 89 D N 0.217 120.608 120.400 -0.015 0.000 2.137 89 D HA -0.074 4.504 4.640 -0.103 0.000 0.202 89 D C 2.200 178.465 176.300 -0.058 0.000 0.970 89 D CA 0.099 54.087 54.000 -0.021 0.000 0.837 89 D CB -0.300 40.497 40.800 -0.004 0.000 0.981 89 D HN 0.102 nan 8.370 nan 0.000 0.475 90 L N 0.886 122.052 121.223 -0.096 0.000 1.989 90 L HA -0.168 4.110 4.340 -0.103 0.000 0.211 90 L C 2.223 178.961 176.870 -0.221 0.000 1.071 90 L CA 1.492 56.241 54.840 -0.151 0.000 0.749 90 L CB -0.614 41.333 42.059 -0.186 0.000 0.890 90 L HN -0.126 nan 8.230 nan 0.000 0.431 91 V N -0.158 119.575 119.914 -0.301 0.000 2.343 91 V HA -0.360 3.698 4.120 -0.103 0.000 0.247 91 V C 2.898 178.858 176.094 -0.223 0.000 1.051 91 V CA 1.751 63.818 62.300 -0.389 0.000 1.036 91 V CB -1.072 30.280 31.823 -0.786 0.000 0.654 91 V HN 0.885 nan 8.190 nan 0.000 0.451 92 C N 0.547 119.768 119.300 -0.133 0.000 2.435 92 C HA -0.041 4.357 4.460 -0.103 0.000 0.279 92 C C 2.671 177.659 174.990 -0.003 0.000 1.321 92 C CA 0.715 59.704 59.018 -0.047 0.000 1.752 92 C CB -1.506 26.228 27.740 -0.009 0.000 1.959 92 C HN 0.502 nan 8.230 nan 0.000 0.500 93 V N 0.622 120.541 119.914 0.009 0.000 2.453 93 V HA -0.028 4.030 4.120 -0.103 0.000 0.247 93 V C 2.406 178.594 176.094 0.156 0.000 1.048 93 V CA 2.106 64.473 62.300 0.110 0.000 1.049 93 V CB -1.372 30.541 31.823 0.149 0.000 0.672 93 V HN 0.413 nan 8.190 nan 0.000 0.457 94 V N 1.088 120.974 119.914 -0.048 0.000 2.307 94 V HA -0.215 3.843 4.120 -0.103 0.000 0.245 94 V C 2.816 178.920 176.094 0.017 0.000 1.045 94 V CA 2.521 64.728 62.300 -0.155 0.000 1.024 94 V CB -0.853 30.704 31.823 -0.445 0.000 0.651 94 V HN 0.621 nan 8.190 nan 0.000 0.449 95 E N 0.147 120.333 120.200 -0.023 0.000 2.110 95 E HA -0.279 4.009 4.350 -0.103 0.000 0.193 95 E C 2.179 178.820 176.600 0.068 0.000 0.988 95 E CA 1.331 57.736 56.400 0.007 0.000 0.804 95 E CB -0.151 29.536 29.700 -0.022 0.000 0.745 95 E HN 0.446 nan 8.360 nan 0.000 0.458 96 K N 1.293 121.754 120.400 0.102 0.000 2.026 96 K HA -0.181 4.077 4.320 -0.103 0.000 0.208 96 K C 1.780 178.487 176.600 0.178 0.000 1.048 96 K CA 1.176 57.534 56.287 0.119 0.000 0.929 96 K CB -0.590 31.982 32.500 0.121 0.000 0.713 96 K HN 0.118 nan 8.250 nan 0.000 0.439 97 F N 0.793 120.815 119.950 0.120 0.000 2.126 97 F HA -0.107 4.358 4.527 -0.104 0.000 0.299 97 F C 1.863 177.781 175.800 0.198 0.000 1.096 97 F CA 1.854 59.969 58.000 0.190 0.000 1.255 97 F CB -0.596 38.589 39.000 0.308 0.000 0.997 97 F HN 0.106 nan 8.300 nan 0.000 0.479 98 A N -0.162 122.760 122.820 0.170 0.000 2.015 98 A HA -0.062 4.197 4.320 -0.103 0.000 0.219 98 A C 2.267 179.852 177.584 0.003 0.000 1.163 98 A CA 1.459 53.515 52.037 0.032 0.000 0.646 98 A CB -1.343 17.670 19.000 0.022 0.000 0.806 98 A HN 0.303 nan 8.150 nan 0.000 0.448 99 V N 1.259 121.175 119.914 0.004 0.000 2.231 99 V HA -0.347 3.711 4.120 -0.103 0.000 0.250 99 V C 2.248 178.313 176.094 -0.048 0.000 1.058 99 V CA 2.398 64.690 62.300 -0.013 0.000 1.022 99 V CB -0.903 30.919 31.823 -0.003 0.000 0.640 99 V HN 0.596 nan 8.190 nan 0.000 0.445 100 N N -0.909 117.733 118.700 -0.098 0.000 2.331 100 N HA -0.116 4.562 4.740 -0.103 0.000 0.180 100 N C 1.674 177.032 175.510 -0.252 0.000 1.019 100 N CA 1.180 54.121 53.050 -0.181 0.000 0.881 100 N CB -0.412 37.926 38.487 -0.248 0.000 0.972 100 N HN 0.662 nan 8.380 nan 0.000 0.435 101 H N 0.245 119.206 119.070 -0.182 0.000 2.428 101 H HA 0.164 4.656 4.556 -0.106 0.000 0.296 101 H C 1.983 177.266 175.328 -0.076 0.000 1.062 101 H CA 0.767 56.733 56.048 -0.137 0.000 1.350 101 H CB 0.040 29.705 29.762 -0.162 0.000 1.403 101 H HN 0.145 nan 8.280 nan 0.000 0.533 102 I N -0.259 120.327 120.570 0.027 0.000 2.252 102 I HA -0.233 3.875 4.170 -0.103 0.000 0.245 102 I C 2.043 178.161 176.117 0.003 0.000 1.102 102 I CA 1.239 62.548 61.300 0.015 0.000 1.385 102 I CB -0.200 37.802 38.000 0.003 0.000 1.064 102 I HN 0.236 nan 8.210 nan 0.000 0.414 103 T N 0.508 115.049 114.554 -0.021 0.000 2.803 103 T HA -0.177 4.112 4.350 -0.103 0.000 0.269 103 T C 1.799 176.488 174.700 -0.019 0.000 1.052 103 T CA 1.295 63.380 62.100 -0.025 0.000 1.136 103 T CB -0.238 68.603 68.868 -0.045 0.000 0.864 103 T HN 0.313 nan 8.240 nan 0.000 0.467 104 R N 0.611 121.093 120.500 -0.030 0.000 2.313 104 R HA 0.172 4.451 4.340 -0.103 0.000 0.199 104 R C 0.332 176.681 176.300 0.081 0.000 0.958 104 R CA 0.082 56.183 56.100 0.001 0.000 1.047 104 R CB 0.043 30.308 30.300 -0.058 0.000 0.955 104 R HN 0.310 nan 8.270 nan 0.000 0.481 105 K N 0.552 120.990 120.400 0.063 0.000 3.125 105 K HA -0.170 4.089 4.320 -0.103 0.000 0.268 105 K C -0.760 175.915 176.600 0.125 0.000 1.078 105 K CA 0.519 56.861 56.287 0.092 0.000 0.775 105 K CB -1.526 31.035 32.500 0.101 0.000 1.253 105 K HN 0.263 nan 8.250 nan 0.000 0.486 106 I N 1.901 122.513 120.570 0.071 0.000 2.301 106 I HA 0.032 4.141 4.170 -0.103 0.000 0.292 106 I C 1.131 177.301 176.117 0.088 0.000 1.046 106 I CA -0.369 60.951 61.300 0.033 0.000 1.282 106 I CB 1.051 39.052 38.000 0.002 0.000 1.409 106 I HN 0.251 nan 8.210 nan 0.000 0.484 107 S N 5.021 120.781 115.700 0.099 0.000 2.624 107 S HA 0.395 4.803 4.470 -0.103 0.000 0.263 107 S C 1.341 176.009 174.600 0.114 0.000 1.287 107 S CA -0.133 58.121 58.200 0.091 0.000 0.990 107 S CB 1.645 64.899 63.200 0.091 0.000 0.950 107 S HN 0.682 nan 8.310 nan 0.000 0.561 108 A N 1.494 124.364 122.820 0.082 0.000 1.940 108 A HA 0.106 4.365 4.320 -0.103 0.000 0.219 108 A C 2.413 180.085 177.584 0.147 0.000 1.176 108 A CA 1.954 54.050 52.037 0.098 0.000 0.631 108 A CB -1.745 17.283 19.000 0.048 0.000 0.814 108 A HN 1.370 nan 8.150 nan 0.000 0.446 109 A N -0.473 122.414 122.820 0.111 0.000 1.902 109 A HA -0.156 4.103 4.320 -0.103 0.000 0.217 109 A C 1.987 179.645 177.584 0.123 0.000 1.181 109 A CA 2.129 54.229 52.037 0.105 0.000 0.623 109 A CB -0.481 18.570 19.000 0.084 0.000 0.818 109 A HN 0.531 nan 8.150 nan 0.000 0.443 110 E N -0.949 119.331 120.200 0.134 0.000 2.072 110 E HA -0.144 4.145 4.350 -0.103 0.000 0.191 110 E C 1.627 178.300 176.600 0.122 0.000 0.985 110 E CA 1.206 57.681 56.400 0.125 0.000 0.801 110 E CB -0.434 29.334 29.700 0.113 0.000 0.750 110 E HN 0.556 nan 8.360 nan 0.000 0.452 111 F N 0.147 120.113 119.950 0.027 0.000 2.171 111 F HA -0.036 4.432 4.527 -0.099 0.000 0.300 111 F C 2.009 177.840 175.800 0.052 0.000 1.090 111 F CA 1.735 59.758 58.000 0.038 0.000 1.293 111 F CB -0.444 38.576 39.000 0.035 0.000 1.013 111 F HN 0.151 nan 8.300 nan 0.000 0.486 112 G N -0.249 108.671 108.800 0.199 0.000 2.535 112 G HA2 -0.251 3.647 3.960 -0.103 0.000 0.218 112 G HA3 -0.251 3.647 3.960 -0.103 0.000 0.218 112 G C 1.620 176.540 174.900 0.034 0.000 1.122 112 G CA 0.475 45.647 45.100 0.121 0.000 0.769 112 G HN 0.329 nan 8.290 nan 0.000 0.549 113 K N -0.564 119.841 120.400 0.007 0.000 2.362 113 K HA 0.060 4.319 4.320 -0.103 0.000 0.200 113 K C 2.006 178.579 176.600 -0.046 0.000 1.046 113 K CA 0.148 56.438 56.287 0.004 0.000 0.952 113 K CB -0.048 32.473 32.500 0.036 0.000 0.753 113 K HN 0.320 nan 8.250 nan 0.000 0.466 114 I N 1.814 122.307 120.570 -0.129 0.000 2.614 114 I HA -0.215 3.893 4.170 -0.103 0.000 0.258 114 I C 1.082 177.150 176.117 -0.081 0.000 1.189 114 I CA 1.244 62.449 61.300 -0.159 0.000 1.462 114 I CB -0.200 37.611 38.000 -0.315 0.000 1.092 114 I HN 0.163 nan 8.210 nan 0.000 0.442 115 N N 0.090 118.774 118.700 -0.027 0.000 2.104 115 N HA -0.181 4.497 4.740 -0.103 0.000 0.190 115 N C 1.953 177.464 175.510 0.003 0.000 1.024 115 N CA 1.337 54.396 53.050 0.016 0.000 0.853 115 N CB -0.517 37.999 38.487 0.050 0.000 1.008 115 N HN 0.506 nan 8.380 nan 0.000 0.424 116 G N 1.518 110.316 108.800 -0.003 0.000 2.459 116 G HA2 -0.168 3.730 3.960 -0.103 0.000 0.217 116 G HA3 -0.168 3.730 3.960 -0.103 0.000 0.217 116 G C -0.801 174.082 174.900 -0.028 0.000 1.183 116 G CA 0.672 45.769 45.100 -0.004 0.000 0.776 116 G HN 0.282 nan 8.290 nan 0.000 0.552 117 P HA -0.077 nan 4.420 nan 0.000 0.216 117 P C 1.931 179.170 177.300 -0.102 0.000 1.153 117 P CA 0.835 63.886 63.100 -0.081 0.000 0.858 117 P CB -0.066 31.568 31.700 -0.110 0.000 0.789 118 I N -0.476 120.028 120.570 -0.110 0.000 2.179 118 I HA -0.273 3.835 4.170 -0.103 0.000 0.242 118 I C 2.503 178.539 176.117 -0.136 0.000 1.088 118 I CA 1.545 62.742 61.300 -0.171 0.000 1.357 118 I CB -0.491 37.407 38.000 -0.168 0.000 1.051 118 I HN -0.054 nan 8.210 nan 0.000 0.409 119 K N 1.487 121.855 120.400 -0.054 0.000 2.063 119 K HA -0.225 4.034 4.320 -0.103 0.000 0.208 119 K C 2.078 178.670 176.600 -0.013 0.000 1.048 119 K CA 1.602 57.886 56.287 -0.006 0.000 0.928 119 K CB 0.035 32.551 32.500 0.027 0.000 0.713 119 K HN 0.240 nan 8.250 nan 0.000 0.442 120 K N 0.076 120.457 120.400 -0.031 0.000 2.103 120 K HA -0.062 4.197 4.320 -0.103 0.000 0.204 120 K C 2.015 178.588 176.600 -0.044 0.000 1.052 120 K CA 1.139 57.409 56.287 -0.029 0.000 0.945 120 K CB 0.069 32.549 32.500 -0.032 0.000 0.722 120 K HN -0.024 nan 8.250 nan 0.000 0.443 121 V N 1.951 121.817 119.914 -0.080 0.000 2.358 121 V HA -0.228 3.831 4.120 -0.103 0.000 0.246 121 V C 2.194 178.245 176.094 -0.072 0.000 1.047 121 V CA 1.543 63.785 62.300 -0.097 0.000 1.035 121 V CB -0.420 31.313 31.823 -0.149 0.000 0.658 121 V HN 0.257 nan 8.190 nan 0.000 0.452 122 L N 0.245 121.420 121.223 -0.081 0.000 2.017 122 L HA -0.175 4.104 4.340 -0.103 0.000 0.208 122 L C 2.725 179.662 176.870 0.112 0.000 1.073 122 L CA 1.728 56.578 54.840 0.018 0.000 0.745 122 L CB -0.835 41.222 42.059 -0.004 0.000 0.894 122 L HN 0.357 nan 8.230 nan 0.000 0.432 123 A N -0.021 122.831 122.820 0.055 0.000 1.972 123 A HA -0.204 4.054 4.320 -0.103 0.000 0.219 123 A C 2.499 180.086 177.584 0.004 0.000 1.169 123 A CA 1.788 53.848 52.037 0.039 0.000 0.635 123 A CB -0.652 18.365 19.000 0.028 0.000 0.810 123 A HN 0.537 nan 8.150 nan 0.000 0.446 124 S N -0.958 114.739 115.700 -0.005 0.000 2.447 124 S HA -0.049 4.359 4.470 -0.103 0.000 0.233 124 S C 1.351 175.934 174.600 -0.028 0.000 1.006 124 S CA 1.194 59.380 58.200 -0.023 0.000 0.957 124 S CB -0.072 63.109 63.200 -0.032 0.000 0.773 124 S HN 0.366 nan 8.310 nan 0.000 0.507 125 K N 1.327 121.729 120.400 0.002 0.000 2.399 125 K HA 0.269 4.528 4.320 -0.103 0.000 0.204 125 K C -0.113 176.358 176.600 -0.215 0.000 1.023 125 K CA -0.144 56.136 56.287 -0.012 0.000 1.127 125 K CB -0.212 32.387 32.500 0.165 0.000 0.856 125 K HN 0.366 nan 8.250 nan 0.000 0.514 126 N N 0.538 119.125 118.700 -0.187 0.000 2.776 126 N HA -0.184 4.494 4.740 -0.103 0.000 0.249 126 N C -1.108 174.151 175.510 -0.418 0.000 1.111 126 N CA 0.662 53.551 53.050 -0.268 0.000 0.711 126 N CB -1.690 36.627 38.487 -0.282 0.000 1.065 126 N HN 0.104 nan 8.380 nan 0.000 0.556 127 F N 1.003 120.886 119.950 -0.112 0.000 2.361 127 F HA 0.507 4.972 4.527 -0.103 0.000 0.364 127 F C 1.682 177.523 175.800 0.069 0.000 1.120 127 F CA -0.327 57.574 58.000 -0.165 0.000 1.102 127 F CB 1.084 39.870 39.000 -0.358 0.000 1.183 127 F HN -0.009 nan 8.300 nan 0.000 0.476 128 G N 1.891 110.893 108.800 0.336 0.000 2.570 128 G HA2 0.015 3.913 3.960 -0.103 0.000 0.276 128 G HA3 0.015 3.913 3.960 -0.103 0.000 0.276 128 G C 0.644 175.723 174.900 0.298 0.000 1.346 128 G CA -0.444 44.816 45.100 0.266 0.000 1.034 128 G HN 0.547 nan 8.290 nan 0.000 0.512 129 D N -0.613 119.894 120.400 0.178 0.000 2.158 129 D HA -0.170 4.408 4.640 -0.103 0.000 0.197 129 D C 2.156 178.534 176.300 0.129 0.000 0.995 129 D CA 1.383 55.465 54.000 0.136 0.000 0.846 129 D CB -0.083 40.767 40.800 0.083 0.000 0.941 129 D HN 0.613 nan 8.370 nan 0.000 0.456 130 K N 0.076 120.533 120.400 0.095 0.000 2.044 130 K HA -0.238 4.021 4.320 -0.103 0.000 0.210 130 K C 2.032 178.582 176.600 -0.084 0.000 1.049 130 K CA 1.338 57.591 56.287 -0.056 0.000 0.927 130 K CB -0.343 32.035 32.500 -0.203 0.000 0.713 130 K HN 0.179 nan 8.250 nan 0.000 0.443 131 Y N 0.303 120.709 120.300 0.176 0.000 2.220 131 Y HA -0.001 4.487 4.550 -0.103 0.000 0.291 131 Y C 2.571 178.646 175.900 0.292 0.000 1.129 131 Y CA 1.069 59.316 58.100 0.243 0.000 1.161 131 Y CB -0.442 38.197 38.460 0.298 0.000 0.997 131 Y HN 0.230 nan 8.280 nan 0.000 0.522 132 A N 0.557 123.590 122.820 0.356 0.000 1.933 132 A HA -0.216 4.043 4.320 -0.103 0.000 0.218 132 A C 1.998 179.715 177.584 0.223 0.000 1.175 132 A CA 1.927 54.122 52.037 0.263 0.000 0.628 132 A CB -0.662 18.438 19.000 0.167 0.000 0.814 132 A HN 0.434 nan 8.150 nan 0.000 0.444 133 N N 0.598 119.387 118.700 0.149 0.000 2.120 133 N HA -0.118 4.561 4.740 -0.103 0.000 0.188 133 N C 1.906 177.458 175.510 0.071 0.000 1.024 133 N CA 1.593 54.695 53.050 0.087 0.000 0.852 133 N CB -0.654 37.857 38.487 0.039 0.000 1.003 133 N HN 0.473 nan 8.380 nan 0.000 0.424 134 A N 0.302 123.160 122.820 0.062 0.000 1.883 134 A HA -0.144 4.115 4.320 -0.103 0.000 0.217 134 A C 2.106 179.654 177.584 -0.060 0.000 1.186 134 A CA 1.290 53.305 52.037 -0.037 0.000 0.624 134 A CB -1.183 17.762 19.000 -0.091 0.000 0.822 134 A HN 0.408 nan 8.150 nan 0.000 0.444 135 W N -0.383 120.930 121.300 0.022 0.000 2.363 135 W HA -0.006 4.594 4.660 -0.101 0.000 0.296 135 W C 2.748 179.273 176.519 0.009 0.000 1.212 135 W CA 1.389 58.743 57.345 0.015 0.000 1.260 135 W CB -0.169 29.311 29.460 0.033 0.000 1.131 135 W HN 0.401 nan 8.180 nan 0.000 0.530 136 A N 0.419 123.369 122.820 0.217 0.000 1.933 136 A HA -0.214 4.044 4.320 -0.103 0.000 0.218 136 A C 1.890 179.513 177.584 0.065 0.000 1.175 136 A CA 1.769 53.885 52.037 0.132 0.000 0.628 136 A CB -0.592 18.468 19.000 0.101 0.000 0.814 136 A HN 0.304 nan 8.150 nan 0.000 0.444 137 K N -0.941 119.467 120.400 0.014 0.000 2.097 137 K HA -0.103 4.156 4.320 -0.103 0.000 0.206 137 K C 1.896 178.445 176.600 -0.085 0.000 1.049 137 K CA 1.335 57.596 56.287 -0.043 0.000 0.933 137 K CB -0.341 32.117 32.500 -0.069 0.000 0.717 137 K HN 0.397 nan 8.250 nan 0.000 0.442 138 L N 0.977 122.129 121.223 -0.118 0.000 2.056 138 L HA -0.137 4.142 4.340 -0.103 0.000 0.207 138 L C 2.001 178.812 176.870 -0.099 0.000 1.078 138 L CA 1.413 56.147 54.840 -0.177 0.000 0.749 138 L CB -0.267 41.620 42.059 -0.285 0.000 0.901 138 L HN -0.113 nan 8.230 nan 0.000 0.433 139 V N 0.188 120.130 119.914 0.046 0.000 2.392 139 V HA -0.303 3.755 4.120 -0.103 0.000 0.249 139 V C 2.792 178.917 176.094 0.052 0.000 1.059 139 V CA 1.571 63.957 62.300 0.143 0.000 1.051 139 V CB -1.395 30.570 31.823 0.237 0.000 0.658 139 V HN 0.610 nan 8.190 nan 0.000 0.455 140 A N -0.260 122.565 122.820 0.009 0.000 2.019 140 A HA -0.140 4.118 4.320 -0.103 0.000 0.219 140 A C 2.363 179.893 177.584 -0.091 0.000 1.164 140 A CA 1.894 53.917 52.037 -0.023 0.000 0.644 140 A CB -0.545 18.445 19.000 -0.017 0.000 0.805 140 A HN 0.373 nan 8.150 nan 0.000 0.449 141 V N -0.416 119.407 119.914 -0.152 0.000 2.343 141 V HA -0.224 3.834 4.120 -0.103 0.000 0.247 141 V C 2.553 178.487 176.094 -0.266 0.000 1.051 141 V CA 1.978 64.146 62.300 -0.221 0.000 1.036 141 V CB -0.845 30.803 31.823 -0.291 0.000 0.654 141 V HN 0.386 nan 8.190 nan 0.000 0.451 142 V N -0.337 119.385 119.914 -0.321 0.000 2.295 142 V HA -0.320 3.739 4.120 -0.103 0.000 0.246 142 V C 2.475 178.369 176.094 -0.333 0.000 1.049 142 V CA 2.046 64.109 62.300 -0.396 0.000 1.024 142 V CB -0.861 30.640 31.823 -0.536 0.000 0.648 142 V HN 0.560 nan 8.190 nan 0.000 0.447 143 Q N 0.074 119.737 119.800 -0.228 0.000 2.152 143 Q HA -0.228 4.050 4.340 -0.103 0.000 0.206 143 Q C 2.346 178.282 176.000 -0.107 0.000 0.985 143 Q CA 1.827 57.551 55.803 -0.131 0.000 0.863 143 Q CB -0.466 28.268 28.738 -0.007 0.000 0.904 143 Q HN 0.688 nan 8.270 nan 0.000 0.422 144 A N 0.614 123.369 122.820 -0.109 0.000 2.070 144 A HA -0.017 4.241 4.320 -0.103 0.000 0.220 144 A C 2.068 179.600 177.584 -0.087 0.000 1.159 144 A CA 1.385 53.371 52.037 -0.084 0.000 0.656 144 A CB -0.334 18.615 19.000 -0.086 0.000 0.800 144 A HN 0.377 nan 8.150 nan 0.000 0.453 145 A N -1.084 121.664 122.820 -0.120 0.000 2.238 145 A HA 0.502 4.760 4.320 -0.103 0.000 0.210 145 A C 0.994 178.531 177.584 -0.079 0.000 1.179 145 A CA -0.131 51.847 52.037 -0.098 0.000 0.827 145 A CB -0.135 18.797 19.000 -0.113 0.000 0.856 145 A HN 0.416 nan 8.150 nan 0.000 0.488 146 L N 0.000 121.167 121.223 -0.093 0.000 2.949 146 L HA 0.000 4.278 4.340 -0.103 0.000 0.249 146 L CA 0.000 54.800 54.840 -0.066 0.000 0.813 146 L CB 0.000 42.001 42.059 -0.096 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502