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 1hbi_1_A 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 0.000 174.587 174.600 -0.023 0.000 1.055 2 S CA 0.000 58.215 58.200 0.026 0.000 1.107 2 S CB 0.000 63.240 63.200 0.067 0.000 0.593 3 V N 6.388 126.247 119.914 -0.092 0.000 2.392 3 V HA -0.088 4.032 4.120 0.000 0.000 0.249 3 V C 1.554 177.463 176.094 -0.309 0.000 1.059 3 V CA 2.141 64.292 62.300 -0.249 0.000 1.051 3 V CB -0.776 30.838 31.823 -0.348 0.000 0.658 3 V HN 0.941 nan 8.190 nan 0.000 0.455 4 Y N 0.666 120.931 120.300 -0.058 0.000 2.181 4 Y HA -0.169 4.381 4.550 -0.000 0.000 0.288 4 Y C 2.556 178.426 175.900 -0.051 0.000 1.146 4 Y CA 1.956 60.024 58.100 -0.052 0.000 1.164 4 Y CB -0.599 37.836 38.460 -0.041 0.000 0.982 4 Y HN 0.323 nan 8.280 nan 0.000 0.515 5 D N -0.300 120.157 120.400 0.096 0.000 2.144 5 D HA -0.133 4.507 4.640 0.000 0.000 0.200 5 D C 2.245 178.536 176.300 -0.015 0.000 0.978 5 D CA 1.299 55.320 54.000 0.034 0.000 0.833 5 D CB -0.464 40.353 40.800 0.028 0.000 0.961 5 D HN 0.354 nan 8.370 nan 0.000 0.470 6 A N 1.271 124.062 122.820 -0.048 0.000 1.902 6 A HA -0.039 4.281 4.320 0.000 0.000 0.217 6 A C 2.354 179.880 177.584 -0.095 0.000 1.181 6 A CA 2.085 54.075 52.037 -0.077 0.000 0.623 6 A CB -0.722 18.215 19.000 -0.104 0.000 0.818 6 A HN 0.224 nan 8.150 nan 0.000 0.443 7 A N -0.070 122.680 122.820 -0.118 0.000 1.940 7 A HA 0.096 4.416 4.320 0.000 0.000 0.219 7 A C 2.408 179.947 177.584 -0.074 0.000 1.176 7 A CA 2.103 54.067 52.037 -0.122 0.000 0.631 7 A CB -0.930 17.982 19.000 -0.146 0.000 0.814 7 A HN 1.144 nan 8.150 nan 0.000 0.446 8 A N -1.092 121.704 122.820 -0.040 0.000 2.121 8 A HA -0.092 4.229 4.320 0.000 0.000 0.218 8 A C 1.869 179.431 177.584 -0.036 0.000 1.154 8 A CA 1.329 53.351 52.037 -0.024 0.000 0.679 8 A CB -0.288 18.711 19.000 -0.002 0.000 0.795 8 A HN 0.522 nan 8.150 nan 0.000 0.458 9 Q N -0.272 119.500 119.800 -0.047 0.000 2.472 9 Q HA 0.109 4.449 4.340 0.000 0.000 0.208 9 Q C 0.157 176.119 176.000 -0.063 0.000 0.958 9 Q CA 0.403 56.177 55.803 -0.049 0.000 0.932 9 Q CB -0.361 28.347 28.738 -0.050 0.000 1.007 9 Q HN 0.646 nan 8.270 nan 0.000 0.508 10 L N 2.942 124.119 121.223 -0.075 0.000 2.375 10 L HA 0.139 4.479 4.340 0.000 0.000 0.276 10 L C 0.785 177.613 176.870 -0.071 0.000 1.162 10 L CA -0.428 54.357 54.840 -0.091 0.000 0.991 10 L CB -0.327 41.662 42.059 -0.117 0.000 1.315 10 L HN 0.002 nan 8.230 nan 0.000 0.431 11 T N -1.483 113.034 114.554 -0.063 0.000 2.732 11 T HA 0.362 4.712 4.350 0.000 0.000 0.287 11 T C 1.492 176.162 174.700 -0.051 0.000 0.993 11 T CA -0.024 62.047 62.100 -0.049 0.000 0.966 11 T CB 1.551 70.394 68.868 -0.041 0.000 1.047 11 T HN 0.420 nan 8.240 nan 0.000 0.527 12 A N 0.805 123.603 122.820 -0.037 0.000 1.873 12 A HA -0.154 4.166 4.320 0.000 0.000 0.218 12 A C 2.116 179.678 177.584 -0.036 0.000 1.193 12 A CA 2.054 54.072 52.037 -0.031 0.000 0.629 12 A CB -1.219 17.769 19.000 -0.020 0.000 0.826 12 A HN 0.933 nan 8.150 nan 0.000 0.447 13 D N -0.519 119.858 120.400 -0.039 0.000 2.144 13 D HA -0.078 4.562 4.640 0.000 0.000 0.200 13 D C 2.131 178.391 176.300 -0.067 0.000 0.978 13 D CA 1.410 55.384 54.000 -0.044 0.000 0.833 13 D CB -0.353 40.421 40.800 -0.044 0.000 0.961 13 D HN 0.238 nan 8.370 nan 0.000 0.470 14 V N 1.472 121.339 119.914 -0.079 0.000 2.295 14 V HA -0.230 3.890 4.120 0.000 0.000 0.246 14 V C 2.420 178.438 176.094 -0.127 0.000 1.049 14 V CA 1.489 63.722 62.300 -0.110 0.000 1.024 14 V CB -0.341 31.417 31.823 -0.109 0.000 0.648 14 V HN 0.150 nan 8.190 nan 0.000 0.447 15 K N 0.061 120.398 120.400 -0.105 0.000 2.074 15 K HA -0.293 4.027 4.320 0.000 0.000 0.209 15 K C 2.254 178.814 176.600 -0.067 0.000 1.048 15 K CA 1.913 58.139 56.287 -0.103 0.000 0.926 15 K CB -0.250 32.206 32.500 -0.073 0.000 0.713 15 K HN 0.235 nan 8.250 nan 0.000 0.444 16 K N 1.486 121.866 120.400 -0.033 0.000 2.026 16 K HA -0.154 4.167 4.320 0.000 0.000 0.208 16 K C 1.519 178.152 176.600 0.055 0.000 1.048 16 K CA 1.881 58.176 56.287 0.015 0.000 0.929 16 K CB -0.141 32.370 32.500 0.019 0.000 0.713 16 K HN 0.065 nan 8.250 nan 0.000 0.439 17 D N 0.195 120.605 120.400 0.016 0.000 2.144 17 D HA -0.115 4.525 4.640 0.000 0.000 0.200 17 D C 1.962 178.352 176.300 0.151 0.000 0.978 17 D CA 0.970 55.028 54.000 0.097 0.000 0.833 17 D CB -0.107 40.602 40.800 -0.152 0.000 0.961 17 D HN 0.200 nan 8.370 nan 0.000 0.470 18 L N 0.579 121.749 121.223 -0.088 0.000 2.012 18 L HA -0.177 4.163 4.340 0.000 0.000 0.210 18 L C 2.679 179.565 176.870 0.026 0.000 1.073 18 L CA 1.301 55.979 54.840 -0.269 0.000 0.748 18 L CB -0.318 41.418 42.059 -0.538 0.000 0.891 18 L HN -0.043 nan 8.230 nan 0.000 0.431 19 R N -0.135 120.393 120.500 0.046 0.000 2.083 19 R HA -0.169 4.172 4.340 0.000 0.000 0.237 19 R C 1.981 178.400 176.300 0.198 0.000 1.137 19 R CA 1.690 57.875 56.100 0.141 0.000 0.951 19 R CB -0.508 29.846 30.300 0.090 0.000 0.851 19 R HN 0.387 nan 8.270 nan 0.000 0.434 20 D N 0.209 120.722 120.400 0.188 0.000 2.104 20 D HA -0.134 4.506 4.640 0.000 0.000 0.194 20 D C 2.095 178.447 176.300 0.086 0.000 0.994 20 D CA 1.962 56.079 54.000 0.195 0.000 0.830 20 D CB -0.252 40.731 40.800 0.306 0.000 0.959 20 D HN 0.238 nan 8.370 nan 0.000 0.452 21 S N -0.413 115.305 115.700 0.029 0.000 2.387 21 S HA -0.139 4.331 4.470 0.000 0.000 0.226 21 S C 2.078 176.594 174.600 -0.139 0.000 1.026 21 S CA 0.347 58.261 58.200 -0.477 0.000 0.972 21 S CB -0.997 62.024 63.200 -0.298 0.000 0.814 21 S HN 0.507 nan 8.310 nan 0.000 0.477 22 W N 2.767 124.100 121.300 0.056 0.000 2.342 22 W HA -0.102 4.558 4.660 -0.000 0.000 0.297 22 W C 2.111 178.620 176.519 -0.016 0.000 1.213 22 W CA 1.646 59.053 57.345 0.103 0.000 1.251 22 W CB -0.225 29.352 29.460 0.196 0.000 1.136 22 W HN 0.365 nan 8.180 nan 0.000 0.526 23 K N 0.199 120.566 120.400 -0.056 0.000 2.113 23 K HA -0.213 4.107 4.320 0.000 0.000 0.208 23 K C 1.698 178.159 176.600 -0.232 0.000 1.047 23 K CA 1.880 58.084 56.287 -0.137 0.000 0.928 23 K CB -0.209 32.286 32.500 -0.009 0.000 0.716 23 K HN 0.077 nan 8.250 nan 0.000 0.446 24 V N 1.248 121.024 119.914 -0.229 0.000 2.300 24 V HA -0.197 3.924 4.120 0.000 0.000 0.241 24 V C 2.280 178.175 176.094 -0.332 0.000 1.034 24 V CA 1.054 63.231 62.300 -0.205 0.000 1.021 24 V CB -0.290 31.502 31.823 -0.052 0.000 0.662 24 V HN 0.240 nan 8.190 nan 0.000 0.458 25 I N 1.633 121.949 120.570 -0.424 0.000 2.208 25 I HA -0.155 4.015 4.170 0.000 0.000 0.245 25 I C 2.498 178.164 176.117 -0.752 0.000 1.097 25 I CA 2.169 63.181 61.300 -0.480 0.000 1.363 25 I CB -1.895 35.862 38.000 -0.406 0.000 1.051 25 I HN 0.437 nan 8.210 nan 0.000 0.413 26 G N 0.422 108.432 108.800 -1.318 0.000 2.848 26 G HA2 -0.118 3.842 3.960 0.000 0.000 0.208 26 G HA3 -0.118 3.842 3.960 0.000 0.000 0.208 26 G C 1.632 176.053 174.900 -0.799 0.000 1.152 26 G CA 0.821 44.903 45.100 -1.697 0.000 0.789 26 G HN 0.542 nan 8.290 nan 0.000 0.531 27 S N -0.869 114.502 115.700 -0.548 0.000 2.522 27 S HA 0.025 4.495 4.470 0.000 0.000 0.227 27 S C 0.605 175.060 174.600 -0.242 0.000 0.986 27 S CA 0.595 58.605 58.200 -0.318 0.000 0.929 27 S CB 0.307 63.374 63.200 -0.222 0.000 0.769 27 S HN 0.143 nan 8.310 nan 0.000 0.529 28 D N 0.689 120.930 120.400 -0.264 0.000 2.400 28 D HA 0.354 4.994 4.640 0.000 0.000 0.272 28 D C 0.526 176.708 176.300 -0.197 0.000 1.220 28 D CA -0.415 53.476 54.000 -0.181 0.000 0.897 28 D CB 0.841 41.557 40.800 -0.141 0.000 1.134 28 D HN 0.096 nan 8.370 nan 0.000 0.507 29 K N 1.347 121.631 120.400 -0.192 0.000 2.057 29 K HA -0.114 4.206 4.320 0.000 0.000 0.206 29 K C 1.751 178.288 176.600 -0.106 0.000 1.050 29 K CA 0.729 56.904 56.287 -0.187 0.000 0.935 29 K CB 0.403 32.764 32.500 -0.233 0.000 0.715 29 K HN 0.188 nan 8.250 nan 0.000 0.439 30 K N 0.771 121.133 120.400 -0.064 0.000 2.002 30 K HA -0.141 4.180 4.320 0.000 0.000 0.209 30 K C 2.206 178.776 176.600 -0.050 0.000 1.048 30 K CA 1.778 58.045 56.287 -0.033 0.000 0.930 30 K CB -0.357 32.135 32.500 -0.013 0.000 0.714 30 K HN 0.196 nan 8.250 nan 0.000 0.438 31 G N 0.634 109.394 108.800 -0.066 0.000 2.404 31 G HA2 -0.228 3.733 3.960 0.000 0.000 0.215 31 G HA3 -0.228 3.733 3.960 0.000 0.000 0.215 31 G C 1.330 176.179 174.900 -0.086 0.000 1.174 31 G CA 0.734 45.794 45.100 -0.067 0.000 0.780 31 G HN 0.287 nan 8.290 nan 0.000 0.537 32 N N 1.058 119.689 118.700 -0.115 0.000 2.216 32 N HA -0.051 4.689 4.740 0.000 0.000 0.183 32 N C 2.363 177.795 175.510 -0.129 0.000 1.017 32 N CA 1.192 54.159 53.050 -0.138 0.000 0.861 32 N CB -0.709 37.666 38.487 -0.187 0.000 0.986 32 N HN 0.297 nan 8.380 nan 0.000 0.428 33 G N 1.037 109.770 108.800 -0.112 0.000 2.421 33 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 33 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 33 G C 1.710 176.559 174.900 -0.085 0.000 1.171 33 G CA 0.839 45.883 45.100 -0.093 0.000 0.775 33 G HN 0.175 nan 8.290 nan 0.000 0.543 34 V N 1.670 121.546 119.914 -0.064 0.000 2.343 34 V HA -0.153 3.968 4.120 0.000 0.000 0.247 34 V C 3.347 179.388 176.094 -0.088 0.000 1.051 34 V CA 2.075 64.343 62.300 -0.054 0.000 1.036 34 V CB -0.954 30.855 31.823 -0.025 0.000 0.654 34 V HN 0.491 nan 8.190 nan 0.000 0.451 35 A N -0.318 122.447 122.820 -0.093 0.000 1.883 35 A HA -0.183 4.137 4.320 0.000 0.000 0.217 35 A C 2.257 179.756 177.584 -0.142 0.000 1.186 35 A CA 1.891 53.867 52.037 -0.103 0.000 0.624 35 A CB -0.599 18.344 19.000 -0.095 0.000 0.822 35 A HN 0.462 nan 8.150 nan 0.000 0.444 36 L N -1.128 119.998 121.223 -0.161 0.000 1.990 36 L HA -0.273 4.068 4.340 0.000 0.000 0.213 36 L C 2.944 179.642 176.870 -0.286 0.000 1.072 36 L CA 1.815 56.535 54.840 -0.199 0.000 0.755 36 L CB -0.548 41.397 42.059 -0.189 0.000 0.889 36 L HN 0.403 nan 8.230 nan 0.000 0.432 37 M N -0.589 118.815 119.600 -0.327 0.000 2.086 37 M HA -0.154 4.326 4.480 0.000 0.000 0.261 37 M C 2.489 178.336 176.300 -0.754 0.000 1.067 37 M CA 2.385 57.311 55.300 -0.624 0.000 1.116 37 M CB -1.628 30.686 32.600 -0.478 0.000 1.348 37 M HN 0.459 nan 8.290 nan 0.000 0.407 38 T N -2.782 111.573 114.554 -0.333 0.000 2.867 38 T HA -0.073 4.277 4.350 0.000 0.000 0.268 38 T C 1.759 176.381 174.700 -0.130 0.000 1.057 38 T CA 1.813 63.836 62.100 -0.129 0.000 1.136 38 T CB -0.820 68.038 68.868 -0.017 0.000 0.874 38 T HN 0.282 nan 8.240 nan 0.000 0.466 39 T N 2.310 116.762 114.554 -0.170 0.000 2.777 39 T HA 0.051 4.401 4.350 0.000 0.000 0.266 39 T C 1.778 176.390 174.700 -0.146 0.000 1.040 39 T CA 1.156 63.181 62.100 -0.124 0.000 1.141 39 T CB -0.556 68.241 68.868 -0.118 0.000 0.868 39 T HN 0.255 nan 8.240 nan 0.000 0.444 40 L N 0.739 121.794 121.223 -0.280 0.000 2.013 40 L HA -0.085 4.255 4.340 0.000 0.000 0.212 40 L C 1.924 178.733 176.870 -0.102 0.000 1.073 40 L CA 1.914 56.593 54.840 -0.269 0.000 0.753 40 L CB -0.834 40.949 42.059 -0.459 0.000 0.890 40 L HN 0.134 nan 8.230 nan 0.000 0.432 41 F N -0.120 119.777 119.950 -0.089 0.000 2.186 41 F HA -0.027 4.500 4.527 0.000 0.000 0.299 41 F C 2.523 178.301 175.800 -0.038 0.000 1.090 41 F CA 0.794 58.751 58.000 -0.071 0.000 1.307 41 F CB -1.621 37.315 39.000 -0.108 0.000 1.019 41 F HN 0.220 nan 8.300 nan 0.000 0.489 42 A N -0.367 122.532 122.820 0.131 0.000 1.930 42 A HA -0.076 4.244 4.320 0.000 0.000 0.215 42 A C 1.725 179.337 177.584 0.047 0.000 1.176 42 A CA 1.644 53.723 52.037 0.070 0.000 0.632 42 A CB -0.517 18.505 19.000 0.037 0.000 0.819 42 A HN 0.220 nan 8.150 nan 0.000 0.445 43 D N -0.719 119.700 120.400 0.032 0.000 2.327 43 D HA 0.064 4.704 4.640 0.000 0.000 0.205 43 D C -0.207 176.118 176.300 0.042 0.000 0.989 43 D CA 0.634 54.648 54.000 0.023 0.000 0.873 43 D CB -0.074 40.727 40.800 0.002 0.000 0.955 43 D HN 0.431 nan 8.370 nan 0.000 0.515 44 N N 0.490 119.232 118.700 0.069 0.000 2.733 44 N HA 0.106 4.846 4.740 0.000 0.000 0.271 44 N C 0.669 176.259 175.510 0.134 0.000 1.720 44 N CA -0.114 52.992 53.050 0.093 0.000 0.803 44 N CB 1.149 39.692 38.487 0.094 0.000 1.208 44 N HN -0.135 nan 8.380 nan 0.000 0.498 45 Q N 0.663 120.522 119.800 0.099 0.000 2.217 45 Q HA -0.224 4.117 4.340 0.000 0.000 0.209 45 Q C 1.439 177.485 176.000 0.077 0.000 0.988 45 Q CA 1.270 57.123 55.803 0.084 0.000 0.878 45 Q CB 0.169 28.933 28.738 0.043 0.000 0.909 45 Q HN 0.649 nan 8.270 nan 0.000 0.424 46 E N -0.074 120.172 120.200 0.078 0.000 2.516 46 E HA -0.105 4.245 4.350 0.000 0.000 0.199 46 E C 1.291 177.932 176.600 0.069 0.000 1.069 46 E CA 1.425 57.854 56.400 0.049 0.000 0.876 46 E CB -0.101 29.628 29.700 0.048 0.000 0.843 46 E HN 0.339 nan 8.360 nan 0.000 0.530 47 T N -1.982 112.690 114.554 0.197 0.000 3.044 47 T HA 0.213 4.563 4.350 0.000 0.000 0.250 47 T C 2.023 176.987 174.700 0.440 0.000 1.081 47 T CA -0.140 62.194 62.100 0.390 0.000 1.040 47 T CB -0.404 68.800 68.868 0.561 0.000 0.962 47 T HN 0.090 nan 8.240 nan 0.000 0.506 48 I N 1.985 122.691 120.570 0.228 0.000 2.335 48 I HA -0.062 4.109 4.170 0.000 0.000 0.251 48 I C 2.875 179.032 176.117 0.067 0.000 1.129 48 I CA 1.390 62.714 61.300 0.040 0.000 1.402 48 I CB -0.618 37.274 38.000 -0.179 0.000 1.069 48 I HN 0.460 nan 8.210 nan 0.000 0.424 49 G N -0.195 108.586 108.800 -0.032 0.000 2.448 49 G HA2 -0.254 3.707 3.960 0.000 0.000 0.219 49 G HA3 -0.254 3.707 3.960 0.000 0.000 0.219 49 G C 1.345 176.186 174.900 -0.098 0.000 1.127 49 G CA 0.402 45.436 45.100 -0.111 0.000 0.766 49 G HN 0.297 nan 8.290 nan 0.000 0.552 50 Y N -0.257 120.036 120.300 -0.011 0.000 2.403 50 Y HA 0.089 4.639 4.550 0.000 0.000 0.291 50 Y C 1.343 177.022 175.900 -0.369 0.000 1.143 50 Y CA 0.205 58.166 58.100 -0.232 0.000 1.257 50 Y CB -0.238 37.985 38.460 -0.395 0.000 0.984 50 Y HN 0.219 nan 8.280 nan 0.000 0.550 51 F N -0.708 119.304 119.950 0.102 0.000 2.750 51 F HA 0.211 4.738 4.527 0.000 0.000 0.297 51 F C 1.280 177.050 175.800 -0.050 0.000 1.138 51 F CA -0.616 57.392 58.000 0.014 0.000 1.346 51 F CB -0.091 38.906 39.000 -0.004 0.000 0.965 51 F HN -0.194 nan 8.300 nan 0.000 0.514 52 K N 0.573 121.011 120.400 0.063 0.000 2.113 52 K HA -0.226 4.095 4.320 0.000 0.000 0.208 52 K C 2.113 178.730 176.600 0.029 0.000 1.047 52 K CA 1.145 57.444 56.287 0.021 0.000 0.928 52 K CB -0.280 32.220 32.500 -0.000 0.000 0.716 52 K HN 0.205 nan 8.250 nan 0.000 0.446 53 R N 1.130 121.655 120.500 0.043 0.000 2.152 53 R HA -0.082 4.258 4.340 0.000 0.000 0.232 53 R C 1.630 177.963 176.300 0.054 0.000 1.117 53 R CA 1.136 57.263 56.100 0.045 0.000 0.981 53 R CB -0.217 30.112 30.300 0.049 0.000 0.870 53 R HN 0.232 nan 8.270 nan 0.000 0.451 54 L N -0.104 121.161 121.223 0.070 0.000 2.478 54 L HA 0.121 4.461 4.340 0.000 0.000 0.223 54 L C 1.477 178.361 176.870 0.023 0.000 1.140 54 L CA 0.514 55.390 54.840 0.060 0.000 0.842 54 L CB -0.589 41.516 42.059 0.076 0.000 0.953 54 L HN 0.551 nan 8.230 nan 0.000 0.452 55 G N 0.869 109.672 108.800 0.005 0.000 2.498 55 G HA2 -0.337 3.623 3.960 0.000 0.000 0.251 55 G HA3 -0.337 3.623 3.960 0.000 0.000 0.251 55 G C -0.084 174.790 174.900 -0.044 0.000 1.170 55 G CA 0.028 45.120 45.100 -0.013 0.000 0.944 55 G HN 0.305 nan 8.290 nan 0.000 0.567 56 N N 1.419 120.095 118.700 -0.039 0.000 2.508 56 N HA 0.309 5.050 4.740 0.000 0.000 0.253 56 N C 1.752 177.222 175.510 -0.067 0.000 1.145 56 N CA 0.710 53.725 53.050 -0.057 0.000 0.973 56 N CB 0.852 39.317 38.487 -0.036 0.000 1.305 56 N HN 1.391 nan 8.380 nan 0.000 0.506 57 V N 1.420 121.251 119.914 -0.139 0.000 3.141 57 V HA -0.089 4.031 4.120 0.000 0.000 0.265 57 V C 1.777 177.840 176.094 -0.052 0.000 1.126 57 V CA 1.660 63.870 62.300 -0.149 0.000 1.141 57 V CB -0.993 30.517 31.823 -0.523 0.000 0.743 57 V HN 0.609 nan 8.190 nan 0.000 0.492 58 S N -0.169 115.495 115.700 -0.060 0.000 2.489 58 S HA -0.128 4.342 4.470 0.000 0.000 0.228 58 S C 1.824 176.426 174.600 0.003 0.000 0.995 58 S CA 1.064 59.255 58.200 -0.015 0.000 0.934 58 S CB -0.502 62.682 63.200 -0.027 0.000 0.771 58 S HN 0.707 nan 8.310 nan 0.000 0.522 59 Q N 1.170 120.968 119.800 -0.002 0.000 2.364 59 Q HA 0.188 4.528 4.340 0.000 0.000 0.207 59 Q C 1.723 177.734 176.000 0.017 0.000 0.970 59 Q CA 0.441 56.248 55.803 0.006 0.000 0.888 59 Q CB -0.653 28.086 28.738 0.003 0.000 0.951 59 Q HN 0.761 nan 8.270 nan 0.000 0.469 60 G N 1.271 110.090 108.800 0.033 0.000 2.622 60 G HA2 -0.472 3.489 3.960 0.000 0.000 0.307 60 G HA3 -0.472 3.489 3.960 0.000 0.000 0.307 60 G C 0.628 175.546 174.900 0.031 0.000 1.226 60 G CA 0.590 45.714 45.100 0.039 0.000 0.997 60 G HN 0.355 nan 8.290 nan 0.000 0.551 61 M N 1.422 121.033 119.600 0.018 0.000 2.267 61 M HA 0.218 4.698 4.480 0.000 0.000 0.263 61 M C 2.662 178.972 176.300 0.018 0.000 1.063 61 M CA 2.834 58.143 55.300 0.015 0.000 1.090 61 M CB -0.645 31.958 32.600 0.005 0.000 1.392 61 M HN 1.302 nan 8.290 nan 0.000 0.422 62 A N -0.166 122.664 122.820 0.015 0.000 2.121 62 A HA -0.054 4.266 4.320 0.000 0.000 0.218 62 A C 1.166 178.761 177.584 0.018 0.000 1.154 62 A CA 0.817 52.863 52.037 0.014 0.000 0.679 62 A CB -0.906 18.100 19.000 0.009 0.000 0.795 62 A HN 0.591 nan 8.150 nan 0.000 0.458 63 N N 0.718 119.432 118.700 0.024 0.000 2.437 63 N HA 0.081 4.821 4.740 0.000 0.000 0.243 63 N C -0.387 175.148 175.510 0.040 0.000 1.041 63 N CA -0.222 52.845 53.050 0.029 0.000 0.940 63 N CB 0.683 39.188 38.487 0.030 0.000 1.133 63 N HN 0.102 nan 8.380 nan 0.000 0.506 64 D N 3.301 123.723 120.400 0.037 0.000 2.133 64 D HA -0.169 4.471 4.640 0.000 0.000 0.195 64 D C 1.252 177.589 176.300 0.061 0.000 0.997 64 D CA 1.525 55.551 54.000 0.043 0.000 0.840 64 D CB 0.383 41.204 40.800 0.035 0.000 0.947 64 D HN 0.608 nan 8.370 nan 0.000 0.452 65 K N -0.071 120.368 120.400 0.065 0.000 2.025 65 K HA -0.104 4.216 4.320 0.000 0.000 0.207 65 K C 2.120 178.797 176.600 0.128 0.000 1.049 65 K CA 0.435 56.776 56.287 0.090 0.000 0.933 65 K CB -0.256 32.291 32.500 0.077 0.000 0.714 65 K HN 0.061 nan 8.250 nan 0.000 0.438 66 L N 1.508 122.796 121.223 0.110 0.000 2.083 66 L HA -0.144 4.196 4.340 0.000 0.000 0.209 66 L C 2.341 179.296 176.870 0.141 0.000 1.083 66 L CA 1.578 56.500 54.840 0.137 0.000 0.752 66 L CB -0.306 41.819 42.059 0.110 0.000 0.899 66 L HN 0.016 nan 8.230 nan 0.000 0.433 67 R N -0.696 119.862 120.500 0.097 0.000 2.066 67 R HA -0.098 4.242 4.340 0.000 0.000 0.232 67 R C 2.231 178.584 176.300 0.088 0.000 1.131 67 R CA 1.336 57.480 56.100 0.075 0.000 0.955 67 R CB -0.835 29.496 30.300 0.051 0.000 0.851 67 R HN 0.557 nan 8.270 nan 0.000 0.432 68 G N -0.587 108.272 108.800 0.098 0.000 2.446 68 G HA2 -0.369 3.591 3.960 0.000 0.000 0.217 68 G HA3 -0.369 3.591 3.960 0.000 0.000 0.217 68 G C 1.218 176.187 174.900 0.114 0.000 1.168 68 G CA 1.483 46.642 45.100 0.098 0.000 0.771 68 G HN 0.505 nan 8.290 nan 0.000 0.551 69 H N 0.808 119.928 119.070 0.084 0.000 2.290 69 H HA -0.052 4.504 4.556 0.000 0.000 0.298 69 H C 2.833 178.208 175.328 0.079 0.000 1.087 69 H CA 2.175 58.283 56.048 0.101 0.000 1.291 69 H CB -0.112 29.731 29.762 0.135 0.000 1.369 69 H HN 0.307 nan 8.280 nan 0.000 0.492 70 S N 0.022 115.768 115.700 0.077 0.000 2.348 70 S HA -0.133 4.337 4.470 0.000 0.000 0.221 70 S C 2.324 176.907 174.600 -0.028 0.000 1.033 70 S CA 1.396 59.605 58.200 0.015 0.000 1.010 70 S CB -0.316 62.910 63.200 0.043 0.000 0.891 70 S HN 0.395 nan 8.310 nan 0.000 0.442 71 I N 1.578 122.164 120.570 0.026 0.000 2.151 71 I HA -0.252 3.919 4.170 0.000 0.000 0.243 71 I C 2.508 178.712 176.117 0.145 0.000 1.080 71 I CA 1.382 62.732 61.300 0.085 0.000 1.339 71 I CB -1.013 37.066 38.000 0.132 0.000 1.039 71 I HN 0.290 nan 8.210 nan 0.000 0.409 72 T N 1.217 115.818 114.554 0.078 0.000 2.788 72 T HA -0.169 4.181 4.350 0.000 0.000 0.268 72 T C 1.944 176.637 174.700 -0.012 0.000 1.044 72 T CA 1.223 63.371 62.100 0.080 0.000 1.139 72 T CB -0.339 68.537 68.868 0.014 0.000 0.867 72 T HN 0.343 nan 8.240 nan 0.000 0.454 73 L N 0.489 121.616 121.223 -0.160 0.000 2.046 73 L HA -0.083 4.257 4.340 0.000 0.000 0.208 73 L C 2.292 179.067 176.870 -0.158 0.000 1.077 73 L CA 1.304 56.016 54.840 -0.213 0.000 0.747 73 L CB -0.336 41.583 42.059 -0.233 0.000 0.896 73 L HN 0.181 nan 8.230 nan 0.000 0.432 74 M N -1.231 118.318 119.600 -0.085 0.000 2.213 74 M HA -0.217 4.263 4.480 0.000 0.000 0.263 74 M C 2.186 178.413 176.300 -0.121 0.000 1.062 74 M CA 1.688 56.960 55.300 -0.047 0.000 1.105 74 M CB -1.212 31.343 32.600 -0.075 0.000 1.385 74 M HN 0.311 nan 8.290 nan 0.000 0.417 75 Y N 0.343 120.632 120.300 -0.018 0.000 2.314 75 Y HA -0.001 4.550 4.550 0.001 0.000 0.293 75 Y C 2.619 178.409 175.900 -0.182 0.000 1.129 75 Y CA 1.158 59.240 58.100 -0.031 0.000 1.201 75 Y CB -0.827 37.635 38.460 0.003 0.000 0.999 75 Y HN 0.259 nan 8.280 nan 0.000 0.541 76 A N 0.276 122.946 122.820 -0.249 0.000 1.902 76 A HA -0.166 4.154 4.320 0.000 0.000 0.217 76 A C 2.211 179.224 177.584 -0.952 0.000 1.181 76 A CA 1.579 53.157 52.037 -0.765 0.000 0.623 76 A CB -1.049 17.148 19.000 -1.337 0.000 0.818 76 A HN 0.461 nan 8.150 nan 0.000 0.443 77 L N -1.192 119.634 121.223 -0.662 0.000 2.017 77 L HA -0.259 4.082 4.340 0.000 0.000 0.208 77 L C 2.872 179.284 176.870 -0.765 0.000 1.073 77 L CA 1.817 56.278 54.840 -0.632 0.000 0.745 77 L CB -0.638 41.170 42.059 -0.418 0.000 0.894 77 L HN 0.493 nan 8.230 nan 0.000 0.432 78 Q N 0.841 120.299 119.800 -0.569 0.000 2.062 78 Q HA -0.293 4.047 4.340 0.000 0.000 0.209 78 Q C 1.982 177.857 176.000 -0.208 0.000 0.996 78 Q CA 2.366 58.001 55.803 -0.280 0.000 0.859 78 Q CB -0.404 28.394 28.738 0.100 0.000 0.920 78 Q HN 0.352 nan 8.270 nan 0.000 0.415 79 N N -0.725 117.880 118.700 -0.158 0.000 2.018 79 N HA -0.181 4.560 4.740 0.000 0.000 0.196 79 N C 1.462 176.991 175.510 0.031 0.000 1.043 79 N CA 1.895 54.919 53.050 -0.043 0.000 0.856 79 N CB -0.492 38.003 38.487 0.014 0.000 1.042 79 N HN 0.281 nan 8.380 nan 0.000 0.423 80 F N 1.236 121.133 119.950 -0.089 0.000 2.095 80 F HA -0.116 4.411 4.527 0.000 0.000 0.298 80 F C 2.414 178.100 175.800 -0.191 0.000 1.104 80 F CA 0.379 58.305 58.000 -0.124 0.000 1.232 80 F CB -0.997 37.912 39.000 -0.151 0.000 0.987 80 F HN 0.059 nan 8.300 nan 0.000 0.475 81 I N 0.261 120.758 120.570 -0.122 0.000 2.208 81 I HA -0.266 3.904 4.170 0.000 0.000 0.245 81 I C 1.911 177.975 176.117 -0.089 0.000 1.097 81 I CA 1.581 62.746 61.300 -0.226 0.000 1.363 81 I CB -1.227 36.480 38.000 -0.488 0.000 1.051 81 I HN 0.105 nan 8.210 nan 0.000 0.413 82 D N 0.301 120.675 120.400 -0.045 0.000 2.269 82 D HA -0.124 4.516 4.640 0.000 0.000 0.208 82 D C 1.999 178.312 176.300 0.021 0.000 0.963 82 D CA 0.699 54.706 54.000 0.012 0.000 0.864 82 D CB -0.028 40.796 40.800 0.039 0.000 0.936 82 D HN 0.352 nan 8.370 nan 0.000 0.505 83 Q N -0.134 119.684 119.800 0.031 0.000 2.403 83 Q HA 0.147 4.487 4.340 0.000 0.000 0.203 83 Q C 2.236 178.234 176.000 -0.003 0.000 0.932 83 Q CA -0.070 55.751 55.803 0.031 0.000 0.945 83 Q CB 0.116 28.891 28.738 0.062 0.000 1.045 83 Q HN 0.381 nan 8.270 nan 0.000 0.511 84 L N 0.607 121.815 121.223 -0.026 0.000 2.127 84 L HA -0.207 4.133 4.340 0.000 0.000 0.211 84 L C 1.561 178.410 176.870 -0.034 0.000 1.089 84 L CA 1.044 55.854 54.840 -0.051 0.000 0.757 84 L CB -0.349 41.664 42.059 -0.076 0.000 0.899 84 L HN 0.105 nan 8.230 nan 0.000 0.434 85 D N -0.129 120.261 120.400 -0.017 0.000 2.182 85 D HA -0.124 4.516 4.640 0.000 0.000 0.201 85 D C 0.927 177.223 176.300 -0.007 0.000 0.986 85 D CA 1.101 55.096 54.000 -0.009 0.000 0.847 85 D CB -0.111 40.690 40.800 0.001 0.000 0.942 85 D HN 0.153 nan 8.370 nan 0.000 0.467 86 N N -0.568 118.130 118.700 -0.004 0.000 2.524 86 N HA 0.149 4.889 4.740 0.000 0.000 0.261 86 N C -2.191 173.317 175.510 -0.002 0.000 0.998 86 N CA -1.824 51.227 53.050 0.002 0.000 0.915 86 N CB 2.264 40.756 38.487 0.010 0.000 1.187 86 N HN -0.276 nan 8.380 nan 0.000 0.507 87 P HA -0.046 nan 4.420 nan 0.000 0.217 87 P C 0.457 177.766 177.300 0.014 0.000 1.150 87 P CA 1.077 64.175 63.100 -0.003 0.000 0.832 87 P CB 0.465 32.177 31.700 0.020 0.000 0.787 88 D N -0.807 119.621 120.400 0.048 0.000 2.219 88 D HA -0.125 4.515 4.640 0.000 0.000 0.205 88 D C 1.173 177.492 176.300 0.033 0.000 0.970 88 D CA 1.012 55.057 54.000 0.076 0.000 0.851 88 D CB -0.296 40.555 40.800 0.084 0.000 0.943 88 D HN 0.210 nan 8.370 nan 0.000 0.488 89 D N 0.692 121.103 120.400 0.019 0.000 2.120 89 D HA -0.073 4.567 4.640 0.000 0.000 0.202 89 D C 2.204 178.512 176.300 0.012 0.000 0.972 89 D CA 0.133 54.144 54.000 0.018 0.000 0.837 89 D CB -0.310 40.504 40.800 0.024 0.000 0.989 89 D HN 0.100 nan 8.370 nan 0.000 0.469 90 L N 0.890 122.108 121.223 -0.009 0.000 2.042 90 L HA -0.155 4.185 4.340 0.000 0.000 0.210 90 L C 2.174 178.988 176.870 -0.094 0.000 1.076 90 L CA 1.401 56.219 54.840 -0.036 0.000 0.749 90 L CB -0.501 41.506 42.059 -0.087 0.000 0.893 90 L HN -0.132 nan 8.230 nan 0.000 0.432 91 V N -0.223 119.612 119.914 -0.132 0.000 2.295 91 V HA -0.363 3.757 4.120 0.000 0.000 0.246 91 V C 2.911 178.927 176.094 -0.131 0.000 1.049 91 V CA 1.769 63.937 62.300 -0.220 0.000 1.024 91 V CB -1.002 30.586 31.823 -0.392 0.000 0.648 91 V HN 0.881 nan 8.190 nan 0.000 0.447 92 C N 0.771 120.038 119.300 -0.055 0.000 2.425 92 C HA -0.071 4.389 4.460 0.000 0.000 0.277 92 C C 2.679 177.659 174.990 -0.016 0.000 1.280 92 C CA 0.897 59.899 59.018 -0.027 0.000 1.744 92 C CB -1.525 26.212 27.740 -0.004 0.000 1.989 92 C HN 0.507 nan 8.230 nan 0.000 0.491 93 V N 0.606 120.541 119.914 0.035 0.000 2.379 93 V HA -0.036 4.084 4.120 0.000 0.000 0.245 93 V C 2.456 178.698 176.094 0.247 0.000 1.044 93 V CA 2.057 64.430 62.300 0.122 0.000 1.036 93 V CB -1.495 30.485 31.823 0.261 0.000 0.664 93 V HN 0.420 nan 8.190 nan 0.000 0.453 94 V N 1.130 121.126 119.914 0.137 0.000 2.252 94 V HA -0.307 3.813 4.120 0.000 0.000 0.249 94 V C 2.859 178.968 176.094 0.024 0.000 1.056 94 V CA 2.787 65.086 62.300 -0.001 0.000 1.022 94 V CB -0.930 30.711 31.823 -0.304 0.000 0.641 94 V HN 0.639 nan 8.190 nan 0.000 0.445 95 E N -0.296 119.878 120.200 -0.044 0.000 2.118 95 E HA -0.263 4.087 4.350 0.000 0.000 0.195 95 E C 2.341 178.927 176.600 -0.024 0.000 0.992 95 E CA 1.156 57.530 56.400 -0.044 0.000 0.804 95 E CB -0.223 29.442 29.700 -0.060 0.000 0.741 95 E HN 0.384 nan 8.360 nan 0.000 0.458 96 K N 0.852 121.214 120.400 -0.063 0.000 2.026 96 K HA -0.155 4.166 4.320 0.000 0.000 0.208 96 K C 1.865 178.394 176.600 -0.119 0.000 1.048 96 K CA 1.363 57.555 56.287 -0.158 0.000 0.929 96 K CB -0.256 32.042 32.500 -0.336 0.000 0.713 96 K HN 0.073 nan 8.250 nan 0.000 0.439 97 F N 1.031 121.064 119.950 0.137 0.000 2.259 97 F HA -0.003 4.524 4.527 0.001 0.000 0.298 97 F C 2.468 178.407 175.800 0.231 0.000 1.088 97 F CA 0.854 58.984 58.000 0.217 0.000 1.358 97 F CB -0.802 38.395 39.000 0.329 0.000 1.040 97 F HN 0.109 nan 8.300 nan 0.000 0.505 98 A N 0.124 123.090 122.820 0.243 0.000 1.883 98 A HA -0.161 4.159 4.320 0.000 0.000 0.217 98 A C 2.407 180.066 177.584 0.125 0.000 1.186 98 A CA 2.061 54.160 52.037 0.103 0.000 0.624 98 A CB -1.277 17.705 19.000 -0.029 0.000 0.822 98 A HN 0.157 nan 8.150 nan 0.000 0.444 99 V N 0.840 120.800 119.914 0.078 0.000 2.324 99 V HA -0.360 3.760 4.120 0.000 0.000 0.250 99 V C 2.121 178.248 176.094 0.055 0.000 1.060 99 V CA 2.444 64.770 62.300 0.044 0.000 1.042 99 V CB -1.274 30.553 31.823 0.007 0.000 0.650 99 V HN 0.681 nan 8.190 nan 0.000 0.450 100 N N -1.023 117.729 118.700 0.086 0.000 2.289 100 N HA -0.162 4.578 4.740 0.000 0.000 0.184 100 N C 1.694 177.115 175.510 -0.148 0.000 1.016 100 N CA 1.265 54.310 53.050 -0.008 0.000 0.872 100 N CB -0.153 38.355 38.487 0.036 0.000 0.973 100 N HN 0.646 nan 8.380 nan 0.000 0.433 101 H N -0.316 118.807 119.070 0.089 0.000 2.451 101 H HA 0.227 4.783 4.556 0.000 0.000 0.294 101 H C 1.808 177.138 175.328 0.003 0.000 1.028 101 H CA 0.341 56.424 56.048 0.059 0.000 1.349 101 H CB 0.246 30.084 29.762 0.127 0.000 1.444 101 H HN 0.090 nan 8.280 nan 0.000 0.538 102 I N 0.696 121.327 120.570 0.101 0.000 2.208 102 I HA -0.267 3.903 4.170 0.000 0.000 0.245 102 I C 2.329 178.458 176.117 0.020 0.000 1.097 102 I CA 1.823 63.150 61.300 0.045 0.000 1.363 102 I CB -0.263 37.755 38.000 0.029 0.000 1.051 102 I HN 0.443 nan 8.210 nan 0.000 0.413 103 T N -1.801 112.757 114.554 0.008 0.000 2.995 103 T HA -0.105 4.245 4.350 0.000 0.000 0.269 103 T C 1.708 176.401 174.700 -0.011 0.000 1.091 103 T CA 0.741 62.840 62.100 -0.002 0.000 1.128 103 T CB -0.158 68.706 68.868 -0.008 0.000 0.891 103 T HN 0.104 nan 8.240 nan 0.000 0.492 104 R N 0.771 121.250 120.500 -0.034 0.000 2.388 104 R HA 0.345 4.685 4.340 0.000 0.000 0.247 104 R C 0.306 176.578 176.300 -0.047 0.000 0.931 104 R CA -0.197 55.870 56.100 -0.054 0.000 1.082 104 R CB -0.109 30.113 30.300 -0.130 0.000 1.135 104 R HN 0.187 nan 8.270 nan 0.000 0.525 105 K N 0.337 120.729 120.400 -0.013 0.000 3.117 105 K HA -0.161 4.160 4.320 0.000 0.000 0.269 105 K C -0.596 175.976 176.600 -0.047 0.000 1.098 105 K CA 0.590 56.886 56.287 0.015 0.000 0.785 105 K CB -1.440 31.117 32.500 0.096 0.000 1.242 105 K HN 0.160 nan 8.250 nan 0.000 0.491 106 I N 1.586 122.104 120.570 -0.087 0.000 2.325 106 I HA 0.078 4.248 4.170 0.000 0.000 0.291 106 I C 1.487 177.615 176.117 0.018 0.000 1.019 106 I CA -0.148 61.085 61.300 -0.112 0.000 1.302 106 I CB 1.162 39.147 38.000 -0.026 0.000 1.401 106 I HN 0.174 nan 8.210 nan 0.000 0.485 107 S N 4.855 120.578 115.700 0.038 0.000 2.693 107 S HA 0.551 5.021 4.470 0.000 0.000 0.276 107 S C 1.258 175.908 174.600 0.084 0.000 1.192 107 S CA -0.101 58.132 58.200 0.056 0.000 0.994 107 S CB 1.715 64.953 63.200 0.063 0.000 1.012 107 S HN 0.687 nan 8.310 nan 0.000 0.550 108 A N 1.466 124.318 122.820 0.053 0.000 1.892 108 A HA 0.037 4.357 4.320 0.000 0.000 0.218 108 A C 2.418 180.069 177.584 0.113 0.000 1.188 108 A CA 2.220 54.292 52.037 0.058 0.000 0.631 108 A CB -1.811 17.199 19.000 0.017 0.000 0.822 108 A HN 1.409 nan 8.150 nan 0.000 0.447 109 A N -0.567 122.305 122.820 0.087 0.000 1.908 109 A HA -0.191 4.129 4.320 0.000 0.000 0.218 109 A C 1.982 179.630 177.584 0.107 0.000 1.181 109 A CA 1.688 53.778 52.037 0.088 0.000 0.627 109 A CB -0.515 18.527 19.000 0.071 0.000 0.818 109 A HN 0.639 nan 8.150 nan 0.000 0.445 110 E N -1.640 118.632 120.200 0.119 0.000 2.107 110 E HA -0.127 4.223 4.350 0.000 0.000 0.191 110 E C 1.764 178.429 176.600 0.108 0.000 0.982 110 E CA 0.891 57.364 56.400 0.121 0.000 0.809 110 E CB -0.234 29.540 29.700 0.124 0.000 0.756 110 E HN 0.686 nan 8.360 nan 0.000 0.459 111 F N 1.408 121.356 119.950 -0.004 0.000 2.126 111 F HA -0.101 4.426 4.527 0.000 0.000 0.299 111 F C 2.212 178.009 175.800 -0.006 0.000 1.096 111 F CA 1.718 59.700 58.000 -0.030 0.000 1.255 111 F CB -0.380 38.572 39.000 -0.081 0.000 0.997 111 F HN -0.037 nan 8.300 nan 0.000 0.479 112 G N -0.179 108.729 108.800 0.180 0.000 2.535 112 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 112 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 112 G C 1.610 176.522 174.900 0.021 0.000 1.122 112 G CA 0.461 45.625 45.100 0.106 0.000 0.769 112 G HN 0.342 nan 8.290 nan 0.000 0.549 113 K N -0.499 119.900 120.400 -0.003 0.000 2.360 113 K HA 0.020 4.341 4.320 0.000 0.000 0.201 113 K C 1.985 178.545 176.600 -0.067 0.000 1.046 113 K CA 0.236 56.516 56.287 -0.011 0.000 0.945 113 K CB -0.058 32.459 32.500 0.027 0.000 0.750 113 K HN 0.318 nan 8.250 nan 0.000 0.464 114 I N 1.967 122.448 120.570 -0.150 0.000 2.756 114 I HA -0.206 3.964 4.170 0.000 0.000 0.262 114 I C 1.097 177.154 176.117 -0.099 0.000 1.225 114 I CA 1.178 62.370 61.300 -0.180 0.000 1.472 114 I CB -0.286 37.517 38.000 -0.328 0.000 1.094 114 I HN 0.155 nan 8.210 nan 0.000 0.454 115 N N -0.015 118.660 118.700 -0.042 0.000 2.120 115 N HA -0.155 4.585 4.740 0.000 0.000 0.188 115 N C 1.967 177.470 175.510 -0.011 0.000 1.024 115 N CA 1.175 54.227 53.050 0.003 0.000 0.852 115 N CB -0.455 38.056 38.487 0.041 0.000 1.003 115 N HN 0.496 nan 8.380 nan 0.000 0.424 116 G N 1.745 110.533 108.800 -0.020 0.000 2.514 116 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 116 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 116 G C -0.803 174.069 174.900 -0.046 0.000 1.198 116 G CA 0.750 45.837 45.100 -0.022 0.000 0.780 116 G HN 0.283 nan 8.290 nan 0.000 0.565 117 P HA -0.051 nan 4.420 nan 0.000 0.215 117 P C 1.931 179.159 177.300 -0.120 0.000 1.153 117 P CA 0.815 63.850 63.100 -0.108 0.000 0.853 117 P CB -0.071 31.539 31.700 -0.150 0.000 0.788 118 I N -0.444 120.052 120.570 -0.124 0.000 2.179 118 I HA -0.257 3.913 4.170 0.000 0.000 0.242 118 I C 2.495 178.539 176.117 -0.122 0.000 1.088 118 I CA 1.520 62.717 61.300 -0.172 0.000 1.357 118 I CB -0.522 37.370 38.000 -0.181 0.000 1.051 118 I HN -0.080 nan 8.210 nan 0.000 0.409 119 K N 1.411 121.784 120.400 -0.046 0.000 2.103 119 K HA -0.218 4.102 4.320 0.000 0.000 0.207 119 K C 2.079 178.674 176.600 -0.008 0.000 1.048 119 K CA 1.527 57.816 56.287 0.004 0.000 0.930 119 K CB 0.068 32.586 32.500 0.029 0.000 0.716 119 K HN 0.250 nan 8.250 nan 0.000 0.444 120 K N -0.010 120.369 120.400 -0.034 0.000 2.025 120 K HA -0.082 4.238 4.320 0.000 0.000 0.207 120 K C 2.068 178.640 176.600 -0.048 0.000 1.049 120 K CA 1.379 57.645 56.287 -0.035 0.000 0.933 120 K CB -0.081 32.394 32.500 -0.043 0.000 0.714 120 K HN -0.033 nan 8.250 nan 0.000 0.438 121 V N 2.346 122.210 119.914 -0.084 0.000 2.261 121 V HA -0.255 3.865 4.120 0.000 0.000 0.246 121 V C 2.335 178.379 176.094 -0.083 0.000 1.047 121 V CA 1.642 63.880 62.300 -0.104 0.000 1.015 121 V CB -0.543 31.188 31.823 -0.152 0.000 0.642 121 V HN 0.261 nan 8.190 nan 0.000 0.446 122 L N 0.311 121.479 121.223 -0.092 0.000 2.013 122 L HA -0.254 4.086 4.340 0.000 0.000 0.212 122 L C 2.725 179.647 176.870 0.087 0.000 1.073 122 L CA 1.952 56.792 54.840 0.001 0.000 0.753 122 L CB -0.901 41.174 42.059 0.027 0.000 0.890 122 L HN 0.385 nan 8.230 nan 0.000 0.432 123 A N -0.166 122.683 122.820 0.048 0.000 1.972 123 A HA -0.203 4.117 4.320 0.000 0.000 0.219 123 A C 2.481 180.075 177.584 0.016 0.000 1.169 123 A CA 1.808 53.870 52.037 0.043 0.000 0.635 123 A CB -0.648 18.368 19.000 0.026 0.000 0.810 123 A HN 0.552 nan 8.150 nan 0.000 0.446 124 S N -0.796 114.906 115.700 0.002 0.000 2.474 124 S HA -0.044 4.426 4.470 0.000 0.000 0.235 124 S C 1.310 175.906 174.600 -0.006 0.000 0.997 124 S CA 1.098 59.290 58.200 -0.013 0.000 0.949 124 S CB -0.078 63.105 63.200 -0.028 0.000 0.766 124 S HN 0.421 nan 8.310 nan 0.000 0.517 125 K N 1.165 121.583 120.400 0.030 0.000 2.372 125 K HA 0.257 4.578 4.320 0.000 0.000 0.200 125 K C 0.314 176.914 176.600 0.001 0.000 1.022 125 K CA -0.008 56.319 56.287 0.067 0.000 1.125 125 K CB -0.294 32.299 32.500 0.156 0.000 0.855 125 K HN 0.370 nan 8.250 nan 0.000 0.524 126 N N 0.358 119.020 118.700 -0.062 0.000 2.882 126 N HA -0.175 4.566 4.740 0.000 0.000 0.249 126 N C -1.373 173.893 175.510 -0.408 0.000 1.079 126 N CA 0.350 53.277 53.050 -0.205 0.000 0.800 126 N CB -1.645 36.697 38.487 -0.241 0.000 1.124 126 N HN 0.075 nan 8.380 nan 0.000 0.557 127 F N 0.680 120.560 119.950 -0.117 0.000 2.385 127 F HA 0.579 5.106 4.527 0.001 0.000 0.360 127 F C 1.674 177.509 175.800 0.058 0.000 1.122 127 F CA 0.166 58.072 58.000 -0.155 0.000 1.090 127 F CB 1.258 40.067 39.000 -0.317 0.000 1.150 127 F HN 0.016 nan 8.300 nan 0.000 0.472 128 G N 1.975 110.952 108.800 0.294 0.000 2.508 128 G HA2 0.061 4.022 3.960 0.000 0.000 0.278 128 G HA3 0.061 4.022 3.960 0.000 0.000 0.278 128 G C 0.384 175.458 174.900 0.290 0.000 1.389 128 G CA -0.377 44.869 45.100 0.244 0.000 1.050 128 G HN 0.562 nan 8.290 nan 0.000 0.522 129 D N -0.850 119.657 120.400 0.177 0.000 2.133 129 D HA -0.128 4.513 4.640 0.000 0.000 0.195 129 D C 2.198 178.577 176.300 0.131 0.000 0.997 129 D CA 1.233 55.314 54.000 0.136 0.000 0.840 129 D CB 0.041 40.892 40.800 0.083 0.000 0.947 129 D HN 0.480 nan 8.370 nan 0.000 0.452 130 K N -0.634 119.825 120.400 0.099 0.000 2.059 130 K HA -0.236 4.084 4.320 0.000 0.000 0.212 130 K C 1.953 178.516 176.600 -0.062 0.000 1.050 130 K CA 1.402 57.666 56.287 -0.039 0.000 0.927 130 K CB -0.203 32.185 32.500 -0.186 0.000 0.714 130 K HN 0.251 nan 8.250 nan 0.000 0.447 131 Y N -0.015 120.408 120.300 0.204 0.000 2.184 131 Y HA -0.095 4.455 4.550 0.000 0.000 0.290 131 Y C 2.419 178.516 175.900 0.327 0.000 1.129 131 Y CA 1.059 59.334 58.100 0.291 0.000 1.144 131 Y CB -0.581 38.110 38.460 0.386 0.000 0.995 131 Y HN 0.175 nan 8.280 nan 0.000 0.513 132 A N 0.748 123.795 122.820 0.377 0.000 1.917 132 A HA -0.305 4.016 4.320 0.000 0.000 0.219 132 A C 1.893 179.619 177.584 0.237 0.000 1.182 132 A CA 2.392 54.592 52.037 0.271 0.000 0.633 132 A CB -1.158 17.944 19.000 0.171 0.000 0.819 132 A HN 0.667 nan 8.150 nan 0.000 0.448 133 N N 0.001 118.796 118.700 0.159 0.000 2.188 133 N HA 0.001 4.741 4.740 0.000 0.000 0.184 133 N C 1.931 177.486 175.510 0.075 0.000 1.018 133 N CA 0.974 54.081 53.050 0.095 0.000 0.858 133 N CB -0.275 38.240 38.487 0.046 0.000 0.989 133 N HN 0.512 nan 8.380 nan 0.000 0.426 134 A N 0.631 123.490 122.820 0.065 0.000 1.908 134 A HA -0.147 4.173 4.320 0.000 0.000 0.218 134 A C 1.662 179.212 177.584 -0.058 0.000 1.181 134 A CA 1.144 53.156 52.037 -0.042 0.000 0.627 134 A CB -1.012 17.928 19.000 -0.101 0.000 0.818 134 A HN 0.437 nan 8.150 nan 0.000 0.445 135 W N -0.364 120.959 121.300 0.039 0.000 2.402 135 W HA 0.023 4.683 4.660 0.000 0.000 0.286 135 W C 2.720 179.255 176.519 0.026 0.000 1.221 135 W CA 1.302 58.670 57.345 0.038 0.000 1.257 135 W CB -0.142 29.352 29.460 0.056 0.000 1.120 135 W HN 0.396 nan 8.180 nan 0.000 0.551 136 A N 0.461 123.410 122.820 0.216 0.000 1.933 136 A HA -0.192 4.128 4.320 0.000 0.000 0.218 136 A C 2.023 179.648 177.584 0.068 0.000 1.175 136 A CA 1.489 53.606 52.037 0.132 0.000 0.628 136 A CB -0.499 18.560 19.000 0.099 0.000 0.814 136 A HN 0.154 nan 8.150 nan 0.000 0.444 137 K N -0.682 119.730 120.400 0.019 0.000 2.097 137 K HA -0.114 4.206 4.320 0.000 0.000 0.206 137 K C 1.886 178.444 176.600 -0.071 0.000 1.049 137 K CA 1.221 57.487 56.287 -0.035 0.000 0.933 137 K CB -0.587 31.874 32.500 -0.064 0.000 0.717 137 K HN 0.448 nan 8.250 nan 0.000 0.442 138 L N 1.341 122.513 121.223 -0.086 0.000 2.005 138 L HA -0.121 4.220 4.340 0.000 0.000 0.207 138 L C 2.191 179.023 176.870 -0.063 0.000 1.072 138 L CA 1.363 56.126 54.840 -0.128 0.000 0.744 138 L CB -0.561 41.378 42.059 -0.201 0.000 0.895 138 L HN -0.166 nan 8.230 nan 0.000 0.433 139 V N 0.456 120.422 119.914 0.086 0.000 2.453 139 V HA -0.343 3.777 4.120 0.000 0.000 0.252 139 V C 2.812 178.943 176.094 0.062 0.000 1.068 139 V CA 1.643 64.047 62.300 0.173 0.000 1.070 139 V CB -1.459 30.513 31.823 0.248 0.000 0.664 139 V HN 0.636 nan 8.190 nan 0.000 0.461 140 A N -0.344 122.482 122.820 0.010 0.000 2.019 140 A HA -0.138 4.182 4.320 0.000 0.000 0.219 140 A C 2.343 179.865 177.584 -0.103 0.000 1.164 140 A CA 1.919 53.937 52.037 -0.032 0.000 0.644 140 A CB -0.507 18.478 19.000 -0.026 0.000 0.805 140 A HN 0.394 nan 8.150 nan 0.000 0.449 141 V N -0.454 119.366 119.914 -0.156 0.000 2.358 141 V HA -0.204 3.916 4.120 0.000 0.000 0.246 141 V C 2.528 178.456 176.094 -0.276 0.000 1.047 141 V CA 1.897 64.061 62.300 -0.226 0.000 1.035 141 V CB -0.854 30.798 31.823 -0.284 0.000 0.658 141 V HN 0.376 nan 8.190 nan 0.000 0.452 142 V N -0.323 119.398 119.914 -0.321 0.000 2.307 142 V HA -0.310 3.810 4.120 0.000 0.000 0.245 142 V C 2.477 178.319 176.094 -0.419 0.000 1.045 142 V CA 1.958 63.997 62.300 -0.435 0.000 1.024 142 V CB -0.872 30.578 31.823 -0.622 0.000 0.651 142 V HN 0.542 nan 8.190 nan 0.000 0.449 143 Q N 0.247 119.860 119.800 -0.312 0.000 2.096 143 Q HA -0.269 4.071 4.340 0.000 0.000 0.208 143 Q C 2.403 178.314 176.000 -0.149 0.000 0.993 143 Q CA 2.081 57.770 55.803 -0.189 0.000 0.862 143 Q CB -0.536 28.172 28.738 -0.049 0.000 0.915 143 Q HN 0.675 nan 8.270 nan 0.000 0.416 144 A N 0.721 123.459 122.820 -0.137 0.000 2.024 144 A HA -0.102 4.218 4.320 0.000 0.000 0.220 144 A C 2.098 179.611 177.584 -0.118 0.000 1.164 144 A CA 1.536 53.507 52.037 -0.110 0.000 0.643 144 A CB -0.514 18.420 19.000 -0.111 0.000 0.806 144 A HN 0.406 nan 8.150 nan 0.000 0.451 145 A N -1.290 121.435 122.820 -0.160 0.000 2.251 145 A HA 0.506 4.826 4.320 0.000 0.000 0.209 145 A C 0.935 178.452 177.584 -0.113 0.000 1.187 145 A CA -0.011 51.943 52.037 -0.139 0.000 0.823 145 A CB -0.175 18.723 19.000 -0.169 0.000 0.846 145 A HN 0.428 nan 8.150 nan 0.000 0.486 146 L N 0.000 121.152 121.223 -0.118 0.000 2.949 146 L HA 0.000 4.340 4.340 0.000 0.000 0.249 146 L CA 0.000 54.789 54.840 -0.084 0.000 0.813 146 L CB 0.000 41.984 42.059 -0.124 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502