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 6hbi_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI VLMYALQNFI 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 0.000 174.594 174.600 -0.010 0.000 1.055 2 S CA 0.000 58.202 58.200 0.003 0.000 1.107 2 S CB 0.000 63.211 63.200 0.018 0.000 0.593 3 V N 1.993 121.881 119.914 -0.043 0.000 2.427 3 V HA -0.160 3.905 4.120 -0.091 0.000 0.248 3 V C 1.746 177.753 176.094 -0.144 0.000 1.051 3 V CA 1.702 63.920 62.300 -0.137 0.000 1.048 3 V CB -0.808 30.883 31.823 -0.220 0.000 0.666 3 V HN 0.893 nan 8.190 nan 0.000 0.456 4 Y N 1.073 121.333 120.300 -0.068 0.000 2.165 4 Y HA -0.229 4.267 4.550 -0.090 0.000 0.286 4 Y C 2.477 178.340 175.900 -0.061 0.000 1.155 4 Y CA 1.922 59.984 58.100 -0.063 0.000 1.164 4 Y CB -0.420 38.011 38.460 -0.049 0.000 0.978 4 Y HN 0.316 nan 8.280 nan 0.000 0.513 5 D N -0.782 119.680 120.400 0.104 0.000 2.144 5 D HA -0.118 4.467 4.640 -0.091 0.000 0.200 5 D C 2.224 178.520 176.300 -0.006 0.000 0.978 5 D CA 1.258 55.281 54.000 0.039 0.000 0.833 5 D CB -0.494 40.320 40.800 0.022 0.000 0.961 5 D HN 0.335 nan 8.370 nan 0.000 0.470 6 A N 1.017 123.816 122.820 -0.035 0.000 1.898 6 A HA 0.026 4.291 4.320 -0.091 0.000 0.216 6 A C 2.290 179.820 177.584 -0.090 0.000 1.181 6 A CA 1.852 53.848 52.037 -0.067 0.000 0.620 6 A CB -0.696 18.248 19.000 -0.094 0.000 0.819 6 A HN 0.211 nan 8.150 nan 0.000 0.442 7 A N -0.111 122.642 122.820 -0.111 0.000 2.024 7 A HA 0.157 4.422 4.320 -0.091 0.000 0.220 7 A C 2.329 179.868 177.584 -0.075 0.000 1.164 7 A CA 1.822 53.782 52.037 -0.128 0.000 0.643 7 A CB -0.805 18.095 19.000 -0.168 0.000 0.806 7 A HN 1.074 nan 8.150 nan 0.000 0.451 8 A N -1.131 121.669 122.820 -0.033 0.000 2.121 8 A HA -0.103 4.162 4.320 -0.091 0.000 0.218 8 A C 1.916 179.477 177.584 -0.038 0.000 1.154 8 A CA 1.271 53.295 52.037 -0.022 0.000 0.679 8 A CB -0.281 18.717 19.000 -0.002 0.000 0.795 8 A HN 0.505 nan 8.150 nan 0.000 0.458 9 Q N -0.436 119.334 119.800 -0.050 0.000 2.435 9 Q HA 0.098 4.383 4.340 -0.091 0.000 0.207 9 Q C 0.170 176.129 176.000 -0.069 0.000 0.956 9 Q CA 0.428 56.199 55.803 -0.053 0.000 0.917 9 Q CB -0.242 28.464 28.738 -0.053 0.000 0.997 9 Q HN 0.640 nan 8.270 nan 0.000 0.497 10 L N 2.930 124.101 121.223 -0.086 0.000 2.404 10 L HA 0.107 4.392 4.340 -0.091 0.000 0.277 10 L C 0.738 177.558 176.870 -0.083 0.000 1.184 10 L CA -0.389 54.388 54.840 -0.105 0.000 1.013 10 L CB -0.216 41.761 42.059 -0.137 0.000 1.318 10 L HN 0.013 nan 8.230 nan 0.000 0.435 11 T N -1.541 112.970 114.554 -0.072 0.000 2.788 11 T HA 0.383 4.678 4.350 -0.091 0.000 0.280 11 T C 1.453 176.117 174.700 -0.061 0.000 0.984 11 T CA -0.114 61.952 62.100 -0.057 0.000 0.972 11 T CB 1.645 70.484 68.868 -0.048 0.000 1.039 11 T HN 0.416 nan 8.240 nan 0.000 0.530 12 A N 0.447 123.238 122.820 -0.048 0.000 1.948 12 A HA -0.114 4.152 4.320 -0.091 0.000 0.220 12 A C 1.927 179.482 177.584 -0.048 0.000 1.177 12 A CA 2.087 54.098 52.037 -0.044 0.000 0.636 12 A CB -1.220 17.761 19.000 -0.031 0.000 0.815 12 A HN 0.906 nan 8.150 nan 0.000 0.449 13 D N -1.005 119.364 120.400 -0.052 0.000 2.149 13 D HA -0.022 4.563 4.640 -0.091 0.000 0.201 13 D C 1.936 178.185 176.300 -0.085 0.000 0.972 13 D CA 0.955 54.918 54.000 -0.060 0.000 0.835 13 D CB -0.106 40.659 40.800 -0.059 0.000 0.966 13 D HN 0.186 nan 8.370 nan 0.000 0.476 14 V N 0.891 120.748 119.914 -0.093 0.000 2.295 14 V HA -0.231 3.834 4.120 -0.091 0.000 0.246 14 V C 2.173 178.184 176.094 -0.138 0.000 1.049 14 V CA 1.542 63.769 62.300 -0.121 0.000 1.024 14 V CB -0.302 31.450 31.823 -0.119 0.000 0.648 14 V HN 0.194 nan 8.190 nan 0.000 0.447 15 K N 0.051 120.378 120.400 -0.121 0.000 2.103 15 K HA -0.262 4.003 4.320 -0.091 0.000 0.207 15 K C 2.212 178.763 176.600 -0.082 0.000 1.048 15 K CA 1.615 57.828 56.287 -0.122 0.000 0.930 15 K CB -0.203 32.239 32.500 -0.097 0.000 0.716 15 K HN 0.246 nan 8.250 nan 0.000 0.444 16 K N 1.644 122.014 120.400 -0.051 0.000 2.057 16 K HA -0.134 4.131 4.320 -0.091 0.000 0.206 16 K C 1.416 178.036 176.600 0.033 0.000 1.050 16 K CA 1.740 58.024 56.287 -0.005 0.000 0.935 16 K CB -0.117 32.380 32.500 -0.005 0.000 0.715 16 K HN 0.007 nan 8.250 nan 0.000 0.439 17 D N 0.260 120.650 120.400 -0.015 0.000 2.144 17 D HA -0.097 4.488 4.640 -0.091 0.000 0.200 17 D C 1.923 178.323 176.300 0.166 0.000 0.978 17 D CA 0.903 54.933 54.000 0.050 0.000 0.833 17 D CB -0.048 40.605 40.800 -0.245 0.000 0.961 17 D HN 0.197 nan 8.370 nan 0.000 0.470 18 L N 0.425 121.611 121.223 -0.061 0.000 1.994 18 L HA -0.148 4.137 4.340 -0.091 0.000 0.208 18 L C 2.612 179.492 176.870 0.016 0.000 1.071 18 L CA 1.260 55.967 54.840 -0.222 0.000 0.745 18 L CB -0.254 41.517 42.059 -0.481 0.000 0.892 18 L HN -0.059 nan 8.230 nan 0.000 0.431 19 R N -0.275 120.243 120.500 0.031 0.000 2.092 19 R HA -0.144 4.141 4.340 -0.091 0.000 0.231 19 R C 1.894 178.295 176.300 0.168 0.000 1.119 19 R CA 1.408 57.576 56.100 0.114 0.000 0.970 19 R CB -0.327 30.012 30.300 0.064 0.000 0.864 19 R HN 0.361 nan 8.270 nan 0.000 0.440 20 D N 0.022 120.525 120.400 0.170 0.000 2.117 20 D HA -0.111 4.474 4.640 -0.091 0.000 0.198 20 D C 2.075 178.392 176.300 0.028 0.000 0.982 20 D CA 1.820 55.923 54.000 0.172 0.000 0.828 20 D CB -0.227 40.751 40.800 0.297 0.000 0.967 20 D HN 0.178 nan 8.370 nan 0.000 0.464 21 S N -0.338 115.298 115.700 -0.107 0.000 2.383 21 S HA -0.155 4.260 4.470 -0.091 0.000 0.227 21 S C 2.032 176.498 174.600 -0.224 0.000 1.026 21 S CA 0.391 58.157 58.200 -0.724 0.000 0.981 21 S CB -0.969 61.900 63.200 -0.552 0.000 0.818 21 S HN 0.495 nan 8.310 nan 0.000 0.472 22 W N 2.580 123.880 121.300 0.001 0.000 2.374 22 W HA -0.003 4.600 4.660 -0.094 0.000 0.288 22 W C 2.001 178.506 176.519 -0.024 0.000 1.218 22 W CA 1.269 58.648 57.345 0.058 0.000 1.245 22 W CB -0.162 29.379 29.460 0.133 0.000 1.126 22 W HN 0.342 nan 8.180 nan 0.000 0.545 23 K N -0.017 120.375 120.400 -0.012 0.000 2.152 23 K HA -0.194 4.072 4.320 -0.091 0.000 0.206 23 K C 1.686 178.181 176.600 -0.174 0.000 1.048 23 K CA 1.622 57.861 56.287 -0.080 0.000 0.933 23 K CB -0.081 32.433 32.500 0.024 0.000 0.721 23 K HN 0.048 nan 8.250 nan 0.000 0.447 24 V N 0.566 120.376 119.914 -0.174 0.000 2.436 24 V HA -0.139 3.926 4.120 -0.091 0.000 0.240 24 V C 2.056 177.973 176.094 -0.294 0.000 1.040 24 V CA 0.710 62.926 62.300 -0.140 0.000 1.052 24 V CB -0.167 31.709 31.823 0.088 0.000 0.707 24 V HN 0.207 nan 8.190 nan 0.000 0.469 25 I N 1.739 122.068 120.570 -0.402 0.000 2.208 25 I HA -0.169 3.946 4.170 -0.091 0.000 0.245 25 I C 2.541 178.173 176.117 -0.808 0.000 1.097 25 I CA 2.151 63.152 61.300 -0.497 0.000 1.363 25 I CB -1.822 35.921 38.000 -0.428 0.000 1.051 25 I HN 0.418 nan 8.210 nan 0.000 0.413 26 G N 0.410 108.370 108.800 -1.400 0.000 2.509 26 G HA2 -0.161 3.744 3.960 -0.091 0.000 0.218 26 G HA3 -0.161 3.744 3.960 -0.091 0.000 0.218 26 G C 1.613 176.091 174.900 -0.704 0.000 1.124 26 G CA 0.889 45.031 45.100 -1.597 0.000 0.776 26 G HN 0.550 nan 8.290 nan 0.000 0.547 27 S N -0.920 114.490 115.700 -0.482 0.000 2.561 27 S HA 0.053 4.468 4.470 -0.091 0.000 0.225 27 S C 0.503 174.979 174.600 -0.206 0.000 0.977 27 S CA 0.551 58.588 58.200 -0.272 0.000 0.926 27 S CB 0.348 63.431 63.200 -0.194 0.000 0.769 27 S HN 0.177 nan 8.310 nan 0.000 0.533 28 D N 0.617 120.875 120.400 -0.237 0.000 2.405 28 D HA 0.338 4.923 4.640 -0.091 0.000 0.264 28 D C 0.438 176.626 176.300 -0.186 0.000 1.240 28 D CA -0.376 53.525 54.000 -0.165 0.000 0.893 28 D CB 0.819 41.540 40.800 -0.131 0.000 1.198 28 D HN 0.024 nan 8.370 nan 0.000 0.514 29 K N 1.292 121.588 120.400 -0.174 0.000 2.057 29 K HA -0.103 4.162 4.320 -0.091 0.000 0.206 29 K C 1.753 178.301 176.600 -0.086 0.000 1.050 29 K CA 0.708 56.899 56.287 -0.161 0.000 0.935 29 K CB 0.435 32.835 32.500 -0.167 0.000 0.715 29 K HN 0.189 nan 8.250 nan 0.000 0.439 30 K N 0.633 121.005 120.400 -0.047 0.000 2.025 30 K HA -0.126 4.140 4.320 -0.091 0.000 0.207 30 K C 2.184 178.754 176.600 -0.051 0.000 1.049 30 K CA 1.622 57.892 56.287 -0.028 0.000 0.933 30 K CB -0.286 32.209 32.500 -0.008 0.000 0.714 30 K HN 0.195 nan 8.250 nan 0.000 0.438 31 G N 1.015 109.776 108.800 -0.065 0.000 2.433 31 G HA2 -0.249 3.656 3.960 -0.091 0.000 0.216 31 G HA3 -0.249 3.656 3.960 -0.091 0.000 0.216 31 G C 1.336 176.182 174.900 -0.091 0.000 1.186 31 G CA 0.839 45.896 45.100 -0.071 0.000 0.779 31 G HN 0.303 nan 8.290 nan 0.000 0.543 32 N N 1.090 119.718 118.700 -0.119 0.000 2.270 32 N HA -0.056 4.629 4.740 -0.091 0.000 0.181 32 N C 2.366 177.796 175.510 -0.132 0.000 1.016 32 N CA 1.108 54.075 53.050 -0.140 0.000 0.870 32 N CB -0.583 37.790 38.487 -0.190 0.000 0.979 32 N HN 0.315 nan 8.380 nan 0.000 0.431 33 G N 1.070 109.800 108.800 -0.115 0.000 2.421 33 G HA2 -0.177 3.728 3.960 -0.091 0.000 0.216 33 G HA3 -0.177 3.728 3.960 -0.091 0.000 0.216 33 G C 1.707 176.539 174.900 -0.114 0.000 1.171 33 G CA 0.673 45.710 45.100 -0.105 0.000 0.775 33 G HN 0.175 nan 8.290 nan 0.000 0.543 34 V N 1.483 121.342 119.914 -0.092 0.000 2.358 34 V HA -0.072 3.993 4.120 -0.091 0.000 0.246 34 V C 3.321 179.345 176.094 -0.117 0.000 1.047 34 V CA 1.822 64.067 62.300 -0.091 0.000 1.035 34 V CB -0.726 31.065 31.823 -0.053 0.000 0.658 34 V HN 0.478 nan 8.190 nan 0.000 0.452 35 A N -0.253 122.502 122.820 -0.107 0.000 1.917 35 A HA -0.224 4.041 4.320 -0.091 0.000 0.219 35 A C 2.248 179.746 177.584 -0.142 0.000 1.182 35 A CA 2.009 53.980 52.037 -0.110 0.000 0.633 35 A CB -0.572 18.368 19.000 -0.101 0.000 0.819 35 A HN 0.491 nan 8.150 nan 0.000 0.448 36 L N -1.323 119.802 121.223 -0.163 0.000 1.994 36 L HA -0.225 4.060 4.340 -0.091 0.000 0.208 36 L C 2.899 179.610 176.870 -0.265 0.000 1.071 36 L CA 1.405 56.132 54.840 -0.188 0.000 0.745 36 L CB -0.384 41.569 42.059 -0.177 0.000 0.892 36 L HN 0.354 nan 8.230 nan 0.000 0.431 37 M N -0.635 118.767 119.600 -0.331 0.000 2.132 37 M HA -0.141 4.284 4.480 -0.091 0.000 0.263 37 M C 2.552 178.395 176.300 -0.762 0.000 1.065 37 M CA 2.318 57.243 55.300 -0.625 0.000 1.122 37 M CB -1.575 30.690 32.600 -0.558 0.000 1.365 37 M HN 0.432 nan 8.290 nan 0.000 0.411 38 T N -2.956 111.370 114.554 -0.381 0.000 2.867 38 T HA -0.073 4.222 4.350 -0.091 0.000 0.268 38 T C 1.770 176.399 174.700 -0.118 0.000 1.057 38 T CA 1.788 63.779 62.100 -0.182 0.000 1.136 38 T CB -0.822 68.009 68.868 -0.061 0.000 0.874 38 T HN 0.267 nan 8.240 nan 0.000 0.466 39 T N 2.231 116.700 114.554 -0.142 0.000 2.821 39 T HA 0.055 4.350 4.350 -0.091 0.000 0.267 39 T C 1.762 176.413 174.700 -0.082 0.000 1.046 39 T CA 1.129 63.177 62.100 -0.087 0.000 1.139 39 T CB -0.507 68.306 68.868 -0.091 0.000 0.871 39 T HN 0.254 nan 8.240 nan 0.000 0.454 40 L N 0.719 121.833 121.223 -0.181 0.000 2.012 40 L HA -0.038 4.247 4.340 -0.091 0.000 0.210 40 L C 1.910 178.823 176.870 0.072 0.000 1.073 40 L CA 1.866 56.632 54.840 -0.123 0.000 0.748 40 L CB -0.879 41.017 42.059 -0.272 0.000 0.891 40 L HN 0.122 nan 8.230 nan 0.000 0.431 41 F N 0.118 120.047 119.950 -0.035 0.000 2.171 41 F HA -0.066 4.497 4.527 0.061 0.000 0.300 41 F C 2.568 178.369 175.800 0.001 0.000 1.090 41 F CA 0.704 58.695 58.000 -0.015 0.000 1.293 41 F CB -1.768 37.205 39.000 -0.045 0.000 1.013 41 F HN 0.240 nan 8.300 nan 0.000 0.486 42 A N 0.028 122.955 122.820 0.178 0.000 1.873 42 A HA -0.138 4.128 4.320 -0.091 0.000 0.215 42 A C 1.911 179.541 177.584 0.077 0.000 1.186 42 A CA 1.913 54.010 52.037 0.099 0.000 0.616 42 A CB -0.679 18.354 19.000 0.055 0.000 0.823 42 A HN 0.249 nan 8.150 nan 0.000 0.442 43 D N -0.625 119.814 120.400 0.066 0.000 2.249 43 D HA 0.026 4.611 4.640 -0.091 0.000 0.205 43 D C -0.148 176.194 176.300 0.070 0.000 0.962 43 D CA 0.745 54.777 54.000 0.053 0.000 0.860 43 D CB -0.202 40.618 40.800 0.033 0.000 0.955 43 D HN 0.470 nan 8.370 nan 0.000 0.505 44 N N 0.542 119.303 118.700 0.102 0.000 2.790 44 N HA 0.058 4.743 4.740 -0.091 0.000 0.256 44 N C 0.961 176.565 175.510 0.156 0.000 1.409 44 N CA -0.132 52.989 53.050 0.118 0.000 0.799 44 N CB 1.158 39.719 38.487 0.123 0.000 1.170 44 N HN 0.002 nan 8.380 nan 0.000 0.507 45 Q N 0.784 120.654 119.800 0.118 0.000 2.234 45 Q HA -0.244 4.041 4.340 -0.091 0.000 0.206 45 Q C 1.279 177.333 176.000 0.090 0.000 0.980 45 Q CA 1.355 57.217 55.803 0.098 0.000 0.869 45 Q CB -0.065 28.704 28.738 0.053 0.000 0.912 45 Q HN 0.480 nan 8.270 nan 0.000 0.436 46 E N 1.795 122.056 120.200 0.103 0.000 2.338 46 E HA -0.168 4.127 4.350 -0.091 0.000 0.197 46 E C 1.670 178.378 176.600 0.181 0.000 1.007 46 E CA 1.652 58.111 56.400 0.099 0.000 0.849 46 E CB -0.560 29.195 29.700 0.092 0.000 0.774 46 E HN 0.602 nan 8.360 nan 0.000 0.506 47 T N -0.610 114.122 114.554 0.296 0.000 2.995 47 T HA 0.018 4.313 4.350 -0.091 0.000 0.269 47 T C 2.124 177.172 174.700 0.580 0.000 1.091 47 T CA 0.660 63.075 62.100 0.526 0.000 1.128 47 T CB -0.558 68.627 68.868 0.530 0.000 0.891 47 T HN 0.158 nan 8.240 nan 0.000 0.492 48 I N 1.881 122.590 120.570 0.231 0.000 2.423 48 I HA -0.071 4.044 4.170 -0.091 0.000 0.254 48 I C 2.922 179.077 176.117 0.065 0.000 1.151 48 I CA 1.166 62.450 61.300 -0.028 0.000 1.421 48 I CB -0.818 37.008 38.000 -0.290 0.000 1.079 48 I HN 0.434 nan 8.210 nan 0.000 0.431 49 G N 0.132 108.928 108.800 -0.007 0.000 2.479 49 G HA2 -0.260 3.645 3.960 -0.091 0.000 0.220 49 G HA3 -0.260 3.645 3.960 -0.091 0.000 0.220 49 G C 1.293 176.023 174.900 -0.283 0.000 1.115 49 G CA 0.622 45.619 45.100 -0.172 0.000 0.757 49 G HN 0.400 nan 8.290 nan 0.000 0.560 50 Y N -1.218 119.011 120.300 -0.119 0.000 2.544 50 Y HA 0.295 4.794 4.550 -0.085 0.000 0.286 50 Y C 1.034 176.586 175.900 -0.579 0.000 1.141 50 Y CA -0.030 57.834 58.100 -0.394 0.000 1.299 50 Y CB 0.189 38.272 38.460 -0.629 0.000 1.030 50 Y HN 0.164 nan 8.280 nan 0.000 0.543 51 F N -0.534 119.453 119.950 0.061 0.000 2.772 51 F HA 0.278 4.706 4.527 -0.166 0.000 0.302 51 F C 1.686 177.451 175.800 -0.058 0.000 1.136 51 F CA -0.745 57.255 58.000 -0.000 0.000 1.322 51 F CB -0.005 39.007 39.000 0.020 0.000 0.967 51 F HN -0.159 nan 8.300 nan 0.000 0.513 52 K N 1.034 121.456 120.400 0.038 0.000 2.160 52 K HA -0.214 4.051 4.320 -0.091 0.000 0.206 52 K C 2.334 178.947 176.600 0.022 0.000 1.047 52 K CA 1.389 57.678 56.287 0.004 0.000 0.930 52 K CB 0.001 32.480 32.500 -0.034 0.000 0.720 52 K HN 0.252 nan 8.250 nan 0.000 0.450 53 R N 0.230 120.750 120.500 0.032 0.000 2.152 53 R HA -0.117 4.168 4.340 -0.091 0.000 0.232 53 R C 1.792 178.129 176.300 0.061 0.000 1.117 53 R CA 0.910 57.032 56.100 0.037 0.000 0.981 53 R CB -0.039 30.280 30.300 0.032 0.000 0.870 53 R HN 0.137 nan 8.270 nan 0.000 0.451 54 L N -0.334 120.948 121.223 0.098 0.000 2.376 54 L HA 0.108 4.393 4.340 -0.091 0.000 0.219 54 L C 1.565 178.471 176.870 0.059 0.000 1.133 54 L CA 1.574 56.474 54.840 0.100 0.000 0.816 54 L CB -0.548 41.601 42.059 0.150 0.000 0.933 54 L HN 0.495 nan 8.230 nan 0.000 0.449 55 G N -0.538 108.283 108.800 0.034 0.000 2.514 55 G HA2 -0.358 3.547 3.960 -0.091 0.000 0.265 55 G HA3 -0.358 3.547 3.960 -0.091 0.000 0.265 55 G C -0.026 174.873 174.900 -0.002 0.000 1.150 55 G CA 0.108 45.216 45.100 0.013 0.000 0.959 55 G HN 0.234 nan 8.290 nan 0.000 0.556 56 D N 1.717 122.119 120.400 0.003 0.000 2.597 56 D HA 0.357 4.942 4.640 -0.091 0.000 0.228 56 D C 1.986 178.290 176.300 0.006 0.000 1.120 56 D CA 0.804 54.802 54.000 -0.004 0.000 1.083 56 D CB 0.356 41.158 40.800 0.003 0.000 1.116 56 D HN 0.961 nan 8.370 nan 0.000 0.487 57 V N -0.618 119.288 119.914 -0.013 0.000 2.660 57 V HA -0.263 3.803 4.120 -0.091 0.000 0.257 57 V C 1.887 178.020 176.094 0.066 0.000 1.088 57 V CA 1.469 63.786 62.300 0.029 0.000 1.106 57 V CB -0.516 31.239 31.823 -0.113 0.000 0.686 57 V HN 0.250 nan 8.190 nan 0.000 0.481 58 S N 0.225 115.940 115.700 0.026 0.000 2.442 58 S HA -0.192 4.223 4.470 -0.091 0.000 0.236 58 S C 1.875 176.496 174.600 0.035 0.000 1.007 58 S CA 1.678 59.898 58.200 0.034 0.000 0.965 58 S CB -0.424 62.783 63.200 0.012 0.000 0.773 58 S HN 0.794 nan 8.310 nan 0.000 0.504 59 Q N 0.613 120.433 119.800 0.033 0.000 2.436 59 Q HA 0.142 4.427 4.340 -0.091 0.000 0.209 59 Q C 1.750 177.769 176.000 0.033 0.000 0.965 59 Q CA 0.351 56.171 55.803 0.028 0.000 0.910 59 Q CB -0.304 28.449 28.738 0.025 0.000 0.980 59 Q HN 0.587 nan 8.270 nan 0.000 0.491 60 G N 1.635 110.464 108.800 0.049 0.000 2.611 60 G HA2 -0.468 3.437 3.960 -0.091 0.000 0.301 60 G HA3 -0.468 3.437 3.960 -0.091 0.000 0.301 60 G C 0.642 175.561 174.900 0.030 0.000 1.233 60 G CA 0.610 45.734 45.100 0.041 0.000 0.993 60 G HN 0.353 nan 8.290 nan 0.000 0.553 61 M N 1.279 120.888 119.600 0.014 0.000 2.195 61 M HA 0.118 4.543 4.480 -0.091 0.000 0.260 61 M C 2.623 178.933 176.300 0.016 0.000 1.066 61 M CA 2.977 58.283 55.300 0.010 0.000 1.089 61 M CB -0.678 31.921 32.600 -0.001 0.000 1.377 61 M HN 1.327 nan 8.290 nan 0.000 0.411 62 A N -0.723 122.107 122.820 0.018 0.000 2.167 62 A HA -0.009 4.256 4.320 -0.091 0.000 0.214 62 A C 1.110 178.709 177.584 0.024 0.000 1.151 62 A CA 0.524 52.572 52.037 0.018 0.000 0.735 62 A CB -1.052 17.956 19.000 0.014 0.000 0.802 62 A HN 0.700 nan 8.150 nan 0.000 0.467 63 N N 0.336 119.056 118.700 0.032 0.000 2.406 63 N HA 0.104 4.789 4.740 -0.091 0.000 0.251 63 N C -0.112 175.425 175.510 0.045 0.000 1.069 63 N CA -0.360 52.713 53.050 0.039 0.000 0.947 63 N CB 0.549 39.065 38.487 0.049 0.000 1.111 63 N HN 0.081 nan 8.380 nan 0.000 0.497 64 D N 3.151 123.576 120.400 0.040 0.000 2.149 64 D HA -0.178 4.407 4.640 -0.091 0.000 0.198 64 D C 1.170 177.506 176.300 0.059 0.000 0.990 64 D CA 1.447 55.472 54.000 0.043 0.000 0.839 64 D CB 0.218 41.039 40.800 0.035 0.000 0.948 64 D HN 0.622 nan 8.370 nan 0.000 0.460 65 K N -0.043 120.398 120.400 0.067 0.000 2.097 65 K HA -0.097 4.169 4.320 -0.091 0.000 0.205 65 K C 2.055 178.731 176.600 0.127 0.000 1.050 65 K CA 0.344 56.685 56.287 0.091 0.000 0.938 65 K CB -0.130 32.420 32.500 0.084 0.000 0.718 65 K HN 0.045 nan 8.250 nan 0.000 0.442 66 L N 1.516 122.809 121.223 0.116 0.000 2.056 66 L HA -0.109 4.176 4.340 -0.091 0.000 0.207 66 L C 2.331 179.270 176.870 0.116 0.000 1.078 66 L CA 1.571 56.494 54.840 0.137 0.000 0.749 66 L CB -0.404 41.726 42.059 0.119 0.000 0.901 66 L HN 0.008 nan 8.230 nan 0.000 0.433 67 R N -0.646 119.900 120.500 0.077 0.000 2.083 67 R HA -0.145 4.140 4.340 -0.091 0.000 0.237 67 R C 2.187 178.525 176.300 0.063 0.000 1.137 67 R CA 1.495 57.627 56.100 0.052 0.000 0.951 67 R CB -0.845 29.478 30.300 0.039 0.000 0.851 67 R HN 0.565 nan 8.270 nan 0.000 0.434 68 G N -0.512 108.337 108.800 0.082 0.000 2.446 68 G HA2 -0.367 3.538 3.960 -0.091 0.000 0.217 68 G HA3 -0.367 3.538 3.960 -0.091 0.000 0.217 68 G C 1.255 176.221 174.900 0.111 0.000 1.168 68 G CA 1.447 46.599 45.100 0.087 0.000 0.771 68 G HN 0.515 nan 8.290 nan 0.000 0.551 69 H N 0.906 120.024 119.070 0.079 0.000 2.321 69 H HA -0.003 4.505 4.556 -0.080 0.000 0.300 69 H C 2.777 178.157 175.328 0.086 0.000 1.087 69 H CA 1.982 58.091 56.048 0.102 0.000 1.319 69 H CB -0.237 29.603 29.762 0.130 0.000 1.379 69 H HN 0.276 nan 8.280 nan 0.000 0.501 70 S N -0.090 115.564 115.700 -0.077 0.000 2.370 70 S HA -0.137 4.278 4.470 -0.091 0.000 0.226 70 S C 2.300 176.857 174.600 -0.072 0.000 1.033 70 S CA 1.482 59.608 58.200 -0.123 0.000 1.011 70 S CB -0.277 62.895 63.200 -0.047 0.000 0.852 70 S HN 0.415 nan 8.310 nan 0.000 0.457 71 I N 0.968 121.543 120.570 0.008 0.000 2.252 71 I HA -0.125 3.990 4.170 -0.091 0.000 0.245 71 I C 2.143 178.375 176.117 0.192 0.000 1.102 71 I CA 0.837 62.198 61.300 0.102 0.000 1.385 71 I CB -0.437 37.640 38.000 0.127 0.000 1.064 71 I HN 0.136 nan 8.210 nan 0.000 0.414 72 V N 1.024 121.000 119.914 0.103 0.000 2.407 72 V HA -0.275 3.790 4.120 -0.091 0.000 0.248 72 V C 2.383 178.539 176.094 0.103 0.000 1.055 72 V CA 1.693 64.070 62.300 0.128 0.000 1.049 72 V CB -0.459 31.403 31.823 0.065 0.000 0.662 72 V HN 0.425 nan 8.190 nan 0.000 0.455 73 L N -0.666 120.527 121.223 -0.050 0.000 2.012 73 L HA -0.220 4.065 4.340 -0.091 0.000 0.210 73 L C 2.471 179.344 176.870 0.005 0.000 1.073 73 L CA 1.872 56.690 54.840 -0.037 0.000 0.748 73 L CB -0.251 41.708 42.059 -0.167 0.000 0.891 73 L HN 0.207 nan 8.230 nan 0.000 0.431 74 M N -1.304 118.303 119.600 0.012 0.000 2.279 74 M HA -0.215 4.210 4.480 -0.091 0.000 0.264 74 M C 2.180 178.434 176.300 -0.077 0.000 1.062 74 M CA 1.640 56.954 55.300 0.024 0.000 1.099 74 M CB -1.226 31.360 32.600 -0.024 0.000 1.394 74 M HN 0.323 nan 8.290 nan 0.000 0.426 75 Y N 0.180 120.495 120.300 0.026 0.000 2.439 75 Y HA 0.002 4.496 4.550 -0.093 0.000 0.292 75 Y C 2.500 178.318 175.900 -0.136 0.000 1.130 75 Y CA 1.069 59.165 58.100 -0.006 0.000 1.254 75 Y CB -0.597 37.867 38.460 0.007 0.000 1.000 75 Y HN 0.260 nan 8.280 nan 0.000 0.554 76 A N -0.172 122.593 122.820 -0.092 0.000 1.929 76 A HA -0.090 4.175 4.320 -0.091 0.000 0.216 76 A C 2.133 179.141 177.584 -0.961 0.000 1.176 76 A CA 1.145 52.927 52.037 -0.426 0.000 0.628 76 A CB -0.823 18.021 19.000 -0.260 0.000 0.816 76 A HN 0.442 nan 8.150 nan 0.000 0.444 77 L N -0.993 119.831 121.223 -0.665 0.000 2.056 77 L HA -0.206 4.080 4.340 -0.091 0.000 0.207 77 L C 2.832 179.200 176.870 -0.837 0.000 1.078 77 L CA 1.619 56.035 54.840 -0.708 0.000 0.749 77 L CB -0.529 41.272 42.059 -0.430 0.000 0.901 77 L HN 0.475 nan 8.230 nan 0.000 0.433 78 Q N 0.922 120.336 119.800 -0.644 0.000 2.077 78 Q HA -0.269 4.016 4.340 -0.091 0.000 0.206 78 Q C 1.978 177.795 176.000 -0.305 0.000 0.989 78 Q CA 2.159 57.711 55.803 -0.418 0.000 0.853 78 Q CB -0.352 28.357 28.738 -0.049 0.000 0.907 78 Q HN 0.339 nan 8.270 nan 0.000 0.418 79 N N -0.662 117.885 118.700 -0.255 0.000 2.043 79 N HA -0.156 4.529 4.740 -0.091 0.000 0.193 79 N C 1.437 176.895 175.510 -0.086 0.000 1.037 79 N CA 1.678 54.642 53.050 -0.144 0.000 0.851 79 N CB -0.419 37.980 38.487 -0.147 0.000 1.027 79 N HN 0.268 nan 8.380 nan 0.000 0.422 80 F N 1.263 121.056 119.950 -0.263 0.000 2.095 80 F HA -0.104 4.367 4.527 -0.093 0.000 0.298 80 F C 2.376 177.982 175.800 -0.324 0.000 1.104 80 F CA 0.308 58.130 58.000 -0.297 0.000 1.232 80 F CB -0.976 37.812 39.000 -0.353 0.000 0.987 80 F HN 0.054 nan 8.300 nan 0.000 0.475 81 I N 0.280 120.702 120.570 -0.247 0.000 2.226 81 I HA -0.256 3.860 4.170 -0.091 0.000 0.245 81 I C 1.906 177.919 176.117 -0.173 0.000 1.100 81 I CA 1.508 62.618 61.300 -0.318 0.000 1.374 81 I CB -1.222 36.413 38.000 -0.609 0.000 1.057 81 I HN 0.093 nan 8.210 nan 0.000 0.413 82 D N 0.316 120.637 120.400 -0.131 0.000 2.264 82 D HA -0.125 4.460 4.640 -0.091 0.000 0.208 82 D C 1.898 178.173 176.300 -0.043 0.000 0.966 82 D CA 0.712 54.678 54.000 -0.056 0.000 0.864 82 D CB -0.004 40.782 40.800 -0.023 0.000 0.933 82 D HN 0.360 nan 8.370 nan 0.000 0.499 83 Q N -0.141 119.630 119.800 -0.048 0.000 2.319 83 Q HA 0.167 4.453 4.340 -0.091 0.000 0.202 83 Q C 2.205 178.162 176.000 -0.072 0.000 0.896 83 Q CA -0.133 55.643 55.803 -0.045 0.000 0.942 83 Q CB 0.308 29.027 28.738 -0.032 0.000 1.083 83 Q HN 0.375 nan 8.270 nan 0.000 0.510 84 L N 0.643 121.810 121.223 -0.092 0.000 2.129 84 L HA -0.200 4.085 4.340 -0.091 0.000 0.212 84 L C 1.021 177.843 176.870 -0.081 0.000 1.087 84 L CA 1.162 55.936 54.840 -0.110 0.000 0.757 84 L CB -0.152 41.832 42.059 -0.126 0.000 0.896 84 L HN 0.094 nan 8.230 nan 0.000 0.434 85 D N -0.865 119.502 120.400 -0.056 0.000 2.339 85 D HA 0.001 4.586 4.640 -0.091 0.000 0.217 85 D C 0.440 176.723 176.300 -0.029 0.000 1.050 85 D CA 0.415 54.391 54.000 -0.039 0.000 0.856 85 D CB 0.025 40.809 40.800 -0.027 0.000 0.922 85 D HN 0.145 nan 8.370 nan 0.000 0.518 86 N N 0.732 119.412 118.700 -0.033 0.000 2.617 86 N HA 0.151 4.836 4.740 -0.091 0.000 0.263 86 N C -2.209 173.283 175.510 -0.030 0.000 1.074 86 N CA -1.758 51.281 53.050 -0.018 0.000 0.841 86 N CB 2.108 40.590 38.487 -0.009 0.000 1.221 86 N HN -0.293 nan 8.380 nan 0.000 0.529 87 P HA -0.110 nan 4.420 nan 0.000 0.217 87 P C 0.533 177.799 177.300 -0.056 0.000 1.148 87 P CA 1.188 64.264 63.100 -0.039 0.000 0.828 87 P CB 0.459 32.189 31.700 0.051 0.000 0.783 88 D N -0.963 119.467 120.400 0.050 0.000 2.149 88 D HA -0.121 4.464 4.640 -0.091 0.000 0.201 88 D C 1.281 177.572 176.300 -0.015 0.000 0.972 88 D CA 1.050 55.099 54.000 0.081 0.000 0.835 88 D CB -0.372 40.502 40.800 0.124 0.000 0.966 88 D HN 0.222 nan 8.370 nan 0.000 0.476 89 D N 0.602 120.988 120.400 -0.024 0.000 2.162 89 D HA -0.067 4.518 4.640 -0.091 0.000 0.203 89 D C 2.225 178.486 176.300 -0.064 0.000 0.967 89 D CA 0.082 54.066 54.000 -0.027 0.000 0.840 89 D CB -0.211 40.582 40.800 -0.010 0.000 0.972 89 D HN 0.095 nan 8.370 nan 0.000 0.482 90 L N 0.954 122.113 121.223 -0.106 0.000 1.989 90 L HA -0.166 4.120 4.340 -0.091 0.000 0.211 90 L C 2.225 178.954 176.870 -0.235 0.000 1.071 90 L CA 1.475 56.216 54.840 -0.165 0.000 0.749 90 L CB -0.557 41.378 42.059 -0.207 0.000 0.890 90 L HN -0.135 nan 8.230 nan 0.000 0.431 91 V N -0.293 119.432 119.914 -0.316 0.000 2.343 91 V HA -0.339 3.726 4.120 -0.091 0.000 0.247 91 V C 2.849 178.816 176.094 -0.212 0.000 1.051 91 V CA 1.684 63.749 62.300 -0.393 0.000 1.036 91 V CB -1.003 30.344 31.823 -0.793 0.000 0.654 91 V HN 0.870 nan 8.190 nan 0.000 0.451 92 C N -1.453 117.777 119.300 -0.117 0.000 2.435 92 C HA -0.009 4.396 4.460 -0.091 0.000 0.279 92 C C 2.513 177.504 174.990 0.002 0.000 1.321 92 C CA 0.329 59.325 59.018 -0.035 0.000 1.752 92 C CB -1.288 26.452 27.740 0.000 0.000 1.959 92 C HN 0.307 nan 8.230 nan 0.000 0.500 93 V N 1.344 121.263 119.914 0.008 0.000 2.307 93 V HA -0.148 3.917 4.120 -0.091 0.000 0.245 93 V C 2.893 179.067 176.094 0.134 0.000 1.045 93 V CA 2.249 64.606 62.300 0.095 0.000 1.024 93 V CB -0.569 31.326 31.823 0.119 0.000 0.651 93 V HN 0.524 nan 8.190 nan 0.000 0.449 94 V N -0.061 119.828 119.914 -0.043 0.000 2.343 94 V HA -0.279 3.786 4.120 -0.091 0.000 0.247 94 V C 2.393 178.506 176.094 0.032 0.000 1.051 94 V CA 2.143 64.364 62.300 -0.132 0.000 1.036 94 V CB -0.664 30.914 31.823 -0.408 0.000 0.654 94 V HN 0.634 nan 8.190 nan 0.000 0.451 95 E N -0.017 120.178 120.200 -0.009 0.000 2.110 95 E HA -0.278 4.017 4.350 -0.091 0.000 0.193 95 E C 2.198 178.847 176.600 0.081 0.000 0.988 95 E CA 1.376 57.788 56.400 0.020 0.000 0.804 95 E CB -0.149 29.547 29.700 -0.007 0.000 0.745 95 E HN 0.444 nan 8.360 nan 0.000 0.458 96 K N 1.220 121.687 120.400 0.112 0.000 2.026 96 K HA -0.192 4.073 4.320 -0.091 0.000 0.208 96 K C 1.795 178.510 176.600 0.191 0.000 1.048 96 K CA 1.300 57.665 56.287 0.129 0.000 0.929 96 K CB -0.656 31.923 32.500 0.131 0.000 0.713 96 K HN 0.116 nan 8.250 nan 0.000 0.439 97 F N 0.856 120.881 119.950 0.125 0.000 2.126 97 F HA -0.158 4.314 4.527 -0.092 0.000 0.299 97 F C 1.870 177.800 175.800 0.216 0.000 1.096 97 F CA 1.924 60.042 58.000 0.197 0.000 1.255 97 F CB -0.638 38.537 39.000 0.292 0.000 0.997 97 F HN 0.119 nan 8.300 nan 0.000 0.479 98 A N -0.071 122.862 122.820 0.188 0.000 1.972 98 A HA -0.106 4.159 4.320 -0.091 0.000 0.219 98 A C 2.274 179.874 177.584 0.028 0.000 1.169 98 A CA 1.669 53.735 52.037 0.049 0.000 0.635 98 A CB -1.398 17.625 19.000 0.038 0.000 0.810 98 A HN 0.313 nan 8.150 nan 0.000 0.446 99 V N 1.122 121.052 119.914 0.028 0.000 2.250 99 V HA -0.338 3.727 4.120 -0.091 0.000 0.250 99 V C 2.250 178.329 176.094 -0.024 0.000 1.060 99 V CA 2.383 64.687 62.300 0.007 0.000 1.030 99 V CB -0.940 30.890 31.823 0.012 0.000 0.643 99 V HN 0.587 nan 8.190 nan 0.000 0.445 100 N N -0.890 117.768 118.700 -0.069 0.000 2.331 100 N HA -0.104 4.581 4.740 -0.091 0.000 0.180 100 N C 1.698 177.071 175.510 -0.229 0.000 1.019 100 N CA 1.133 54.092 53.050 -0.152 0.000 0.881 100 N CB -0.413 37.946 38.487 -0.213 0.000 0.972 100 N HN 0.656 nan 8.380 nan 0.000 0.435 101 H N 0.189 119.168 119.070 -0.151 0.000 2.428 101 H HA 0.156 4.656 4.556 -0.094 0.000 0.296 101 H C 1.950 177.244 175.328 -0.057 0.000 1.062 101 H CA 0.811 56.795 56.048 -0.107 0.000 1.350 101 H CB 0.065 29.747 29.762 -0.134 0.000 1.403 101 H HN 0.155 nan 8.280 nan 0.000 0.533 102 I N -0.223 120.376 120.570 0.048 0.000 2.202 102 I HA -0.233 3.882 4.170 -0.091 0.000 0.242 102 I C 2.028 178.150 176.117 0.010 0.000 1.091 102 I CA 1.362 62.678 61.300 0.026 0.000 1.368 102 I CB -0.271 37.737 38.000 0.013 0.000 1.058 102 I HN 0.236 nan 8.210 nan 0.000 0.410 103 T N 0.505 115.051 114.554 -0.013 0.000 2.803 103 T HA -0.177 4.118 4.350 -0.091 0.000 0.269 103 T C 1.801 176.491 174.700 -0.017 0.000 1.052 103 T CA 1.237 63.326 62.100 -0.019 0.000 1.136 103 T CB -0.298 68.549 68.868 -0.035 0.000 0.864 103 T HN 0.308 nan 8.240 nan 0.000 0.467 104 R N 0.725 121.207 120.500 -0.029 0.000 2.313 104 R HA 0.157 4.442 4.340 -0.091 0.000 0.199 104 R C 0.308 176.649 176.300 0.069 0.000 0.958 104 R CA 0.089 56.187 56.100 -0.003 0.000 1.047 104 R CB -0.046 30.221 30.300 -0.055 0.000 0.955 104 R HN 0.306 nan 8.270 nan 0.000 0.481 105 K N 0.445 120.881 120.400 0.060 0.000 3.096 105 K HA -0.174 4.091 4.320 -0.091 0.000 0.266 105 K C -0.840 175.834 176.600 0.123 0.000 1.043 105 K CA 0.534 56.873 56.287 0.087 0.000 0.758 105 K CB -1.504 31.050 32.500 0.090 0.000 1.260 105 K HN 0.248 nan 8.250 nan 0.000 0.481 106 I N 1.779 122.398 120.570 0.082 0.000 2.297 106 I HA 0.050 4.165 4.170 -0.091 0.000 0.291 106 I C 1.030 177.205 176.117 0.095 0.000 1.033 106 I CA -0.402 60.931 61.300 0.056 0.000 1.253 106 I CB 1.105 39.136 38.000 0.051 0.000 1.396 106 I HN 0.250 nan 8.210 nan 0.000 0.476 107 S N 4.795 120.554 115.700 0.097 0.000 2.624 107 S HA 0.417 4.832 4.470 -0.091 0.000 0.263 107 S C 1.370 176.035 174.600 0.108 0.000 1.287 107 S CA -0.194 58.058 58.200 0.086 0.000 0.990 107 S CB 1.579 64.829 63.200 0.083 0.000 0.950 107 S HN 0.676 nan 8.310 nan 0.000 0.561 108 A N 1.124 123.989 122.820 0.074 0.000 1.940 108 A HA 0.098 4.363 4.320 -0.091 0.000 0.219 108 A C 2.352 180.019 177.584 0.138 0.000 1.176 108 A CA 1.881 53.969 52.037 0.085 0.000 0.631 108 A CB -1.675 17.348 19.000 0.037 0.000 0.814 108 A HN 1.298 nan 8.150 nan 0.000 0.446 109 A N -0.542 122.344 122.820 0.109 0.000 1.898 109 A HA -0.100 4.165 4.320 -0.091 0.000 0.216 109 A C 1.983 179.639 177.584 0.120 0.000 1.181 109 A CA 2.010 54.109 52.037 0.104 0.000 0.620 109 A CB -0.429 18.621 19.000 0.083 0.000 0.819 109 A HN 0.503 nan 8.150 nan 0.000 0.442 110 E N -0.836 119.440 120.200 0.127 0.000 2.072 110 E HA -0.137 4.158 4.350 -0.091 0.000 0.191 110 E C 1.622 178.286 176.600 0.107 0.000 0.985 110 E CA 1.200 57.665 56.400 0.108 0.000 0.801 110 E CB -0.445 29.304 29.700 0.082 0.000 0.750 110 E HN 0.546 nan 8.360 nan 0.000 0.452 111 F N 0.170 120.132 119.950 0.020 0.000 2.171 111 F HA -0.023 4.451 4.527 -0.088 0.000 0.300 111 F C 2.038 177.869 175.800 0.052 0.000 1.090 111 F CA 1.757 59.779 58.000 0.037 0.000 1.293 111 F CB -0.493 38.528 39.000 0.035 0.000 1.013 111 F HN 0.155 nan 8.300 nan 0.000 0.486 112 G N -0.103 108.837 108.800 0.233 0.000 2.501 112 G HA2 -0.271 3.634 3.960 -0.091 0.000 0.220 112 G HA3 -0.271 3.634 3.960 -0.091 0.000 0.220 112 G C 1.653 176.587 174.900 0.058 0.000 1.114 112 G CA 0.614 45.804 45.100 0.150 0.000 0.757 112 G HN 0.335 nan 8.290 nan 0.000 0.559 113 K N -0.541 119.877 120.400 0.029 0.000 2.360 113 K HA 0.009 4.274 4.320 -0.091 0.000 0.201 113 K C 2.036 178.619 176.600 -0.028 0.000 1.046 113 K CA 0.358 56.655 56.287 0.016 0.000 0.945 113 K CB -0.083 32.442 32.500 0.040 0.000 0.750 113 K HN 0.347 nan 8.250 nan 0.000 0.464 114 I N 1.748 122.256 120.570 -0.103 0.000 3.001 114 I HA -0.192 3.923 4.170 -0.091 0.000 0.268 114 I C 1.032 177.112 176.117 -0.062 0.000 1.267 114 I CA 1.165 62.387 61.300 -0.130 0.000 1.472 114 I CB -0.209 37.626 38.000 -0.275 0.000 1.089 114 I HN 0.144 nan 8.210 nan 0.000 0.468 115 N N -0.027 118.668 118.700 -0.008 0.000 2.188 115 N HA -0.123 4.562 4.740 -0.091 0.000 0.184 115 N C 1.956 177.474 175.510 0.013 0.000 1.018 115 N CA 1.131 54.198 53.050 0.030 0.000 0.858 115 N CB -0.422 38.102 38.487 0.062 0.000 0.989 115 N HN 0.480 nan 8.380 nan 0.000 0.426 116 G N 1.679 110.483 108.800 0.006 0.000 2.433 116 G HA2 -0.158 3.748 3.960 -0.091 0.000 0.216 116 G HA3 -0.158 3.748 3.960 -0.091 0.000 0.216 116 G C -0.785 174.102 174.900 -0.023 0.000 1.186 116 G CA 0.607 45.708 45.100 0.002 0.000 0.779 116 G HN 0.250 nan 8.290 nan 0.000 0.543 117 P HA -0.153 nan 4.420 nan 0.000 0.217 117 P C 1.957 179.196 177.300 -0.101 0.000 1.162 117 P CA 1.053 64.104 63.100 -0.081 0.000 0.901 117 P CB -0.101 31.533 31.700 -0.109 0.000 0.793 118 I N -0.713 119.792 120.570 -0.108 0.000 2.179 118 I HA -0.281 3.835 4.170 -0.091 0.000 0.242 118 I C 2.529 178.567 176.117 -0.131 0.000 1.088 118 I CA 1.583 62.780 61.300 -0.171 0.000 1.357 118 I CB -0.565 37.344 38.000 -0.152 0.000 1.051 118 I HN -0.032 nan 8.210 nan 0.000 0.409 119 K N 1.528 121.901 120.400 -0.045 0.000 2.074 119 K HA -0.234 4.031 4.320 -0.091 0.000 0.209 119 K C 2.107 178.699 176.600 -0.012 0.000 1.048 119 K CA 1.654 57.941 56.287 0.001 0.000 0.926 119 K CB 0.015 32.534 32.500 0.031 0.000 0.713 119 K HN 0.245 nan 8.250 nan 0.000 0.444 120 K N 0.102 120.484 120.400 -0.030 0.000 2.057 120 K HA -0.080 4.185 4.320 -0.091 0.000 0.206 120 K C 2.069 178.641 176.600 -0.047 0.000 1.050 120 K CA 1.309 57.578 56.287 -0.031 0.000 0.935 120 K CB -0.008 32.471 32.500 -0.035 0.000 0.715 120 K HN -0.003 nan 8.250 nan 0.000 0.439 121 V N 2.083 121.947 119.914 -0.083 0.000 2.295 121 V HA -0.238 3.827 4.120 -0.091 0.000 0.246 121 V C 2.271 178.319 176.094 -0.077 0.000 1.049 121 V CA 1.558 63.796 62.300 -0.102 0.000 1.024 121 V CB -0.438 31.289 31.823 -0.160 0.000 0.648 121 V HN 0.259 nan 8.190 nan 0.000 0.447 122 L N 0.192 121.366 121.223 -0.082 0.000 2.012 122 L HA -0.193 4.092 4.340 -0.091 0.000 0.210 122 L C 2.720 179.655 176.870 0.109 0.000 1.073 122 L CA 1.768 56.617 54.840 0.016 0.000 0.748 122 L CB -0.801 41.263 42.059 0.009 0.000 0.891 122 L HN 0.365 nan 8.230 nan 0.000 0.431 123 A N -0.101 122.749 122.820 0.051 0.000 1.972 123 A HA -0.202 4.063 4.320 -0.091 0.000 0.219 123 A C 2.490 180.073 177.584 -0.001 0.000 1.169 123 A CA 1.819 53.876 52.037 0.032 0.000 0.635 123 A CB -0.639 18.373 19.000 0.021 0.000 0.810 123 A HN 0.545 nan 8.150 nan 0.000 0.446 124 S N -0.520 115.174 115.700 -0.011 0.000 2.447 124 S HA -0.051 4.364 4.470 -0.091 0.000 0.233 124 S C 1.393 175.973 174.600 -0.034 0.000 1.006 124 S CA 1.292 59.475 58.200 -0.028 0.000 0.957 124 S CB -0.212 62.966 63.200 -0.036 0.000 0.773 124 S HN 0.565 nan 8.310 nan 0.000 0.507 125 K N 1.114 121.511 120.400 -0.005 0.000 2.437 125 K HA 0.245 4.510 4.320 -0.091 0.000 0.205 125 K C -0.442 176.046 176.600 -0.187 0.000 1.026 125 K CA -0.210 56.067 56.287 -0.017 0.000 1.153 125 K CB 0.023 32.590 32.500 0.111 0.000 0.863 125 K HN 0.228 nan 8.250 nan 0.000 0.502 126 N N 0.763 119.359 118.700 -0.173 0.000 2.756 126 N HA -0.182 4.503 4.740 -0.091 0.000 0.248 126 N C -1.361 173.856 175.510 -0.489 0.000 1.062 126 N CA 1.002 53.888 53.050 -0.274 0.000 0.696 126 N CB -1.390 36.922 38.487 -0.293 0.000 0.946 126 N HN 0.116 nan 8.380 nan 0.000 0.548 127 F N 0.438 120.316 119.950 -0.121 0.000 2.402 127 F HA 0.532 5.004 4.527 -0.092 0.000 0.355 127 F C 1.565 177.392 175.800 0.045 0.000 1.123 127 F CA -0.345 57.556 58.000 -0.165 0.000 1.021 127 F CB 1.329 40.119 39.000 -0.351 0.000 1.160 127 F HN 0.029 nan 8.300 nan 0.000 0.451 128 G N 1.736 110.706 108.800 0.284 0.000 2.504 128 G HA2 0.045 3.950 3.960 -0.091 0.000 0.257 128 G HA3 0.045 3.950 3.960 -0.091 0.000 0.257 128 G C 0.585 175.647 174.900 0.271 0.000 1.451 128 G CA -0.343 44.891 45.100 0.223 0.000 1.059 128 G HN 0.508 nan 8.290 nan 0.000 0.550 129 D N -0.601 119.903 120.400 0.175 0.000 2.149 129 D HA -0.116 4.470 4.640 -0.091 0.000 0.198 129 D C 2.089 178.472 176.300 0.138 0.000 0.990 129 D CA 0.899 54.983 54.000 0.139 0.000 0.839 129 D CB -0.068 40.785 40.800 0.087 0.000 0.948 129 D HN 0.449 nan 8.370 nan 0.000 0.460 130 K N -0.139 120.331 120.400 0.116 0.000 2.059 130 K HA -0.222 4.043 4.320 -0.091 0.000 0.212 130 K C 2.064 178.641 176.600 -0.038 0.000 1.050 130 K CA 1.368 57.646 56.287 -0.015 0.000 0.927 130 K CB -0.189 32.240 32.500 -0.118 0.000 0.714 130 K HN 0.226 nan 8.250 nan 0.000 0.447 131 Y N -0.192 120.214 120.300 0.177 0.000 2.286 131 Y HA -0.025 4.470 4.550 -0.092 0.000 0.293 131 Y C 2.322 178.393 175.900 0.285 0.000 1.124 131 Y CA 0.903 59.145 58.100 0.236 0.000 1.178 131 Y CB -0.281 38.358 38.460 0.298 0.000 1.010 131 Y HN 0.175 nan 8.280 nan 0.000 0.536 132 A N 0.520 123.555 122.820 0.358 0.000 1.933 132 A HA -0.204 4.061 4.320 -0.091 0.000 0.218 132 A C 1.999 179.716 177.584 0.222 0.000 1.175 132 A CA 1.908 54.105 52.037 0.266 0.000 0.628 132 A CB -0.592 18.511 19.000 0.172 0.000 0.814 132 A HN 0.416 nan 8.150 nan 0.000 0.444 133 N N 0.472 119.264 118.700 0.153 0.000 2.142 133 N HA -0.083 4.602 4.740 -0.091 0.000 0.186 133 N C 1.936 177.488 175.510 0.069 0.000 1.023 133 N CA 1.481 54.585 53.050 0.090 0.000 0.852 133 N CB -0.607 37.907 38.487 0.045 0.000 0.998 133 N HN 0.461 nan 8.380 nan 0.000 0.424 134 A N 0.394 123.247 122.820 0.056 0.000 1.883 134 A HA -0.148 4.117 4.320 -0.091 0.000 0.217 134 A C 2.106 179.647 177.584 -0.072 0.000 1.186 134 A CA 1.269 53.281 52.037 -0.043 0.000 0.624 134 A CB -1.199 17.750 19.000 -0.086 0.000 0.822 134 A HN 0.397 nan 8.150 nan 0.000 0.444 135 W N -0.398 120.920 121.300 0.031 0.000 2.374 135 W HA -0.004 4.602 4.660 -0.090 0.000 0.288 135 W C 2.740 179.272 176.519 0.021 0.000 1.218 135 W CA 1.432 58.793 57.345 0.027 0.000 1.245 135 W CB -0.129 29.359 29.460 0.046 0.000 1.126 135 W HN 0.407 nan 8.180 nan 0.000 0.545 136 A N 0.291 123.243 122.820 0.219 0.000 1.933 136 A HA -0.212 4.053 4.320 -0.091 0.000 0.218 136 A C 1.873 179.497 177.584 0.068 0.000 1.175 136 A CA 1.727 53.847 52.037 0.138 0.000 0.628 136 A CB -0.548 18.515 19.000 0.106 0.000 0.814 136 A HN 0.312 nan 8.150 nan 0.000 0.444 137 K N -1.036 119.372 120.400 0.014 0.000 2.155 137 K HA -0.014 4.251 4.320 -0.091 0.000 0.203 137 K C 1.806 178.354 176.600 -0.087 0.000 1.052 137 K CA 0.995 57.258 56.287 -0.041 0.000 0.948 137 K CB -0.230 32.230 32.500 -0.067 0.000 0.728 137 K HN 0.387 nan 8.250 nan 0.000 0.448 138 L N 0.885 122.037 121.223 -0.119 0.000 2.072 138 L HA -0.105 4.180 4.340 -0.091 0.000 0.205 138 L C 1.942 178.753 176.870 -0.098 0.000 1.079 138 L CA 1.392 56.123 54.840 -0.182 0.000 0.752 138 L CB -0.262 41.624 42.059 -0.288 0.000 0.906 138 L HN -0.139 nan 8.230 nan 0.000 0.436 139 V N 0.222 120.169 119.914 0.056 0.000 2.392 139 V HA -0.298 3.768 4.120 -0.091 0.000 0.249 139 V C 2.799 178.929 176.094 0.061 0.000 1.059 139 V CA 1.554 63.950 62.300 0.160 0.000 1.051 139 V CB -1.356 30.618 31.823 0.250 0.000 0.658 139 V HN 0.596 nan 8.190 nan 0.000 0.455 140 A N -0.252 122.576 122.820 0.013 0.000 2.019 140 A HA -0.150 4.115 4.320 -0.091 0.000 0.219 140 A C 2.360 179.887 177.584 -0.095 0.000 1.164 140 A CA 1.952 53.975 52.037 -0.023 0.000 0.644 140 A CB -0.560 18.427 19.000 -0.022 0.000 0.805 140 A HN 0.378 nan 8.150 nan 0.000 0.449 141 V N -0.525 119.296 119.914 -0.156 0.000 2.358 141 V HA -0.217 3.848 4.120 -0.091 0.000 0.246 141 V C 2.530 178.461 176.094 -0.272 0.000 1.047 141 V CA 1.977 64.142 62.300 -0.226 0.000 1.035 141 V CB -0.814 30.826 31.823 -0.305 0.000 0.658 141 V HN 0.379 nan 8.190 nan 0.000 0.452 142 V N -0.423 119.294 119.914 -0.328 0.000 2.358 142 V HA -0.285 3.780 4.120 -0.091 0.000 0.246 142 V C 2.455 178.328 176.094 -0.370 0.000 1.047 142 V CA 1.847 63.907 62.300 -0.400 0.000 1.035 142 V CB -0.773 30.738 31.823 -0.520 0.000 0.658 142 V HN 0.564 nan 8.190 nan 0.000 0.452 143 Q N 0.026 119.664 119.800 -0.271 0.000 2.181 143 Q HA -0.175 4.110 4.340 -0.091 0.000 0.205 143 Q C 2.274 178.201 176.000 -0.120 0.000 0.980 143 Q CA 1.676 57.380 55.803 -0.165 0.000 0.862 143 Q CB -0.381 28.343 28.738 -0.024 0.000 0.905 143 Q HN 0.683 nan 8.270 nan 0.000 0.429 144 A N 0.359 123.107 122.820 -0.121 0.000 2.168 144 A HA 0.099 4.364 4.320 -0.091 0.000 0.215 144 A C 1.962 179.491 177.584 -0.093 0.000 1.152 144 A CA 1.124 53.107 52.037 -0.090 0.000 0.716 144 A CB -0.169 18.778 19.000 -0.089 0.000 0.794 144 A HN 0.343 nan 8.150 nan 0.000 0.465 145 A N -1.445 121.299 122.820 -0.126 0.000 2.267 145 A HA 0.529 4.794 4.320 -0.091 0.000 0.213 145 A C 0.635 178.172 177.584 -0.079 0.000 1.192 145 A CA 0.112 52.089 52.037 -0.100 0.000 0.851 145 A CB -0.091 18.842 19.000 -0.112 0.000 0.881 145 A HN 0.340 nan 8.150 nan 0.000 0.494 146 L N 0.000 121.166 121.223 -0.094 0.000 2.949 146 L HA 0.000 4.285 4.340 -0.091 0.000 0.249 146 L CA 0.000 54.799 54.840 -0.068 0.000 0.813 146 L CB 0.000 41.994 42.059 -0.108 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502