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 1jzk_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGNVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKFNGPIKKV 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 0.000 174.606 174.600 0.011 0.000 1.055 2 S CA 0.000 58.217 58.200 0.029 0.000 1.107 2 S CB 0.000 63.225 63.200 0.042 0.000 0.593 3 V N 5.591 125.502 119.914 -0.005 0.000 2.358 3 V HA -0.099 4.018 4.120 -0.005 0.000 0.246 3 V C 1.882 177.898 176.094 -0.129 0.000 1.047 3 V CA 1.866 64.103 62.300 -0.106 0.000 1.035 3 V CB -1.054 30.660 31.823 -0.182 0.000 0.658 3 V HN 0.927 nan 8.190 nan 0.000 0.452 4 Y N 0.849 121.111 120.300 -0.063 0.000 2.207 4 Y HA -0.233 4.314 4.550 -0.005 0.000 0.287 4 Y C 2.500 178.365 175.900 -0.058 0.000 1.156 4 Y CA 1.922 59.986 58.100 -0.060 0.000 1.182 4 Y CB -0.380 38.052 38.460 -0.047 0.000 0.979 4 Y HN 0.294 nan 8.280 nan 0.000 0.521 5 D N -0.710 119.747 120.400 0.096 0.000 2.178 5 D HA -0.116 4.521 4.640 -0.005 0.000 0.202 5 D C 2.200 178.494 176.300 -0.011 0.000 0.974 5 D CA 1.166 55.187 54.000 0.036 0.000 0.841 5 D CB -0.426 40.388 40.800 0.023 0.000 0.953 5 D HN 0.339 nan 8.370 nan 0.000 0.478 6 A N 1.024 123.820 122.820 -0.039 0.000 1.873 6 A HA -0.023 4.294 4.320 -0.005 0.000 0.215 6 A C 2.303 179.828 177.584 -0.099 0.000 1.186 6 A CA 2.061 54.055 52.037 -0.072 0.000 0.616 6 A CB -0.774 18.168 19.000 -0.097 0.000 0.823 6 A HN 0.219 nan 8.150 nan 0.000 0.442 7 A N -0.224 122.518 122.820 -0.130 0.000 1.972 7 A HA 0.184 4.501 4.320 -0.005 0.000 0.219 7 A C 2.357 179.884 177.584 -0.095 0.000 1.169 7 A CA 1.846 53.791 52.037 -0.153 0.000 0.635 7 A CB -0.840 18.030 19.000 -0.217 0.000 0.810 7 A HN 1.096 nan 8.150 nan 0.000 0.446 8 A N -1.377 121.414 122.820 -0.049 0.000 2.121 8 A HA -0.087 4.230 4.320 -0.005 0.000 0.218 8 A C 1.896 179.455 177.584 -0.041 0.000 1.154 8 A CA 1.214 53.235 52.037 -0.027 0.000 0.679 8 A CB -0.283 18.718 19.000 0.002 0.000 0.795 8 A HN 0.451 nan 8.150 nan 0.000 0.458 9 Q N -0.440 119.327 119.800 -0.054 0.000 2.472 9 Q HA 0.104 4.441 4.340 -0.005 0.000 0.208 9 Q C 0.135 176.094 176.000 -0.069 0.000 0.958 9 Q CA 0.447 56.218 55.803 -0.054 0.000 0.932 9 Q CB -0.195 28.511 28.738 -0.053 0.000 1.007 9 Q HN 0.649 nan 8.270 nan 0.000 0.508 10 L N 2.675 123.846 121.223 -0.086 0.000 2.375 10 L HA 0.117 4.454 4.340 -0.005 0.000 0.276 10 L C 0.766 177.588 176.870 -0.081 0.000 1.162 10 L CA -0.382 54.396 54.840 -0.103 0.000 0.991 10 L CB -0.309 41.669 42.059 -0.135 0.000 1.315 10 L HN 0.004 nan 8.230 nan 0.000 0.431 11 T N -1.662 112.851 114.554 -0.069 0.000 2.770 11 T HA 0.379 4.726 4.350 -0.005 0.000 0.281 11 T C 1.494 176.162 174.700 -0.054 0.000 0.981 11 T CA -0.064 62.004 62.100 -0.053 0.000 0.955 11 T CB 1.600 70.442 68.868 -0.043 0.000 1.060 11 T HN 0.407 nan 8.240 nan 0.000 0.531 12 A N 0.818 123.614 122.820 -0.040 0.000 1.892 12 A HA -0.175 4.142 4.320 -0.005 0.000 0.218 12 A C 2.091 179.654 177.584 -0.035 0.000 1.188 12 A CA 2.092 54.109 52.037 -0.034 0.000 0.631 12 A CB -1.234 17.753 19.000 -0.023 0.000 0.822 12 A HN 0.940 nan 8.150 nan 0.000 0.447 13 D N -0.369 120.009 120.400 -0.037 0.000 2.117 13 D HA -0.101 4.536 4.640 -0.005 0.000 0.197 13 D C 2.140 178.406 176.300 -0.056 0.000 0.987 13 D CA 1.599 55.576 54.000 -0.039 0.000 0.829 13 D CB -0.461 40.314 40.800 -0.042 0.000 0.961 13 D HN 0.260 nan 8.370 nan 0.000 0.460 14 V N 1.762 121.633 119.914 -0.072 0.000 2.295 14 V HA -0.238 3.879 4.120 -0.005 0.000 0.246 14 V C 2.431 178.454 176.094 -0.117 0.000 1.049 14 V CA 1.554 63.794 62.300 -0.100 0.000 1.024 14 V CB -0.397 31.361 31.823 -0.108 0.000 0.648 14 V HN 0.164 nan 8.190 nan 0.000 0.447 15 K N 0.188 120.525 120.400 -0.105 0.000 2.057 15 K HA -0.251 4.066 4.320 -0.005 0.000 0.207 15 K C 2.252 178.811 176.600 -0.069 0.000 1.049 15 K CA 1.617 57.837 56.287 -0.112 0.000 0.931 15 K CB -0.257 32.189 32.500 -0.089 0.000 0.714 15 K HN 0.252 nan 8.250 nan 0.000 0.440 16 K N 1.816 122.198 120.400 -0.029 0.000 2.026 16 K HA -0.163 4.155 4.320 -0.005 0.000 0.208 16 K C 1.498 178.140 176.600 0.071 0.000 1.048 16 K CA 1.854 58.153 56.287 0.020 0.000 0.929 16 K CB -0.253 32.262 32.500 0.025 0.000 0.713 16 K HN 0.024 nan 8.250 nan 0.000 0.439 17 D N 0.162 120.596 120.400 0.057 0.000 2.144 17 D HA -0.116 4.521 4.640 -0.005 0.000 0.200 17 D C 1.931 178.357 176.300 0.210 0.000 0.978 17 D CA 0.966 55.075 54.000 0.182 0.000 0.833 17 D CB -0.074 40.712 40.800 -0.024 0.000 0.961 17 D HN 0.205 nan 8.370 nan 0.000 0.470 18 L N 0.358 121.561 121.223 -0.034 0.000 2.017 18 L HA -0.137 4.200 4.340 -0.005 0.000 0.208 18 L C 2.636 179.516 176.870 0.018 0.000 1.073 18 L CA 1.149 55.856 54.840 -0.222 0.000 0.745 18 L CB -0.199 41.558 42.059 -0.504 0.000 0.894 18 L HN -0.044 nan 8.230 nan 0.000 0.432 19 R N -0.157 120.365 120.500 0.036 0.000 2.073 19 R HA -0.160 4.178 4.340 -0.005 0.000 0.234 19 R C 1.949 178.355 176.300 0.177 0.000 1.134 19 R CA 1.601 57.775 56.100 0.122 0.000 0.952 19 R CB -0.407 29.938 30.300 0.075 0.000 0.850 19 R HN 0.377 nan 8.270 nan 0.000 0.433 20 D N 0.165 120.665 120.400 0.166 0.000 2.117 20 D HA -0.130 4.507 4.640 -0.005 0.000 0.197 20 D C 2.060 178.399 176.300 0.064 0.000 0.987 20 D CA 1.895 55.996 54.000 0.169 0.000 0.829 20 D CB -0.220 40.738 40.800 0.263 0.000 0.961 20 D HN 0.241 nan 8.370 nan 0.000 0.460 21 S N -0.365 115.299 115.700 -0.060 0.000 2.387 21 S HA -0.133 4.334 4.470 -0.005 0.000 0.226 21 S C 2.029 176.506 174.600 -0.207 0.000 1.026 21 S CA 0.270 58.093 58.200 -0.627 0.000 0.972 21 S CB -0.929 61.936 63.200 -0.558 0.000 0.814 21 S HN 0.494 nan 8.310 nan 0.000 0.477 22 W N 3.081 124.386 121.300 0.008 0.000 2.374 22 W HA -0.068 4.589 4.660 -0.005 0.000 0.288 22 W C 2.094 178.610 176.519 -0.006 0.000 1.218 22 W CA 1.566 58.956 57.345 0.076 0.000 1.245 22 W CB -0.195 29.360 29.460 0.159 0.000 1.126 22 W HN 0.410 nan 8.180 nan 0.000 0.545 23 K N 0.411 120.799 120.400 -0.020 0.000 2.113 23 K HA -0.213 4.104 4.320 -0.005 0.000 0.208 23 K C 1.656 178.146 176.600 -0.182 0.000 1.047 23 K CA 2.017 58.253 56.287 -0.085 0.000 0.928 23 K CB -0.262 32.255 32.500 0.028 0.000 0.716 23 K HN 0.072 nan 8.250 nan 0.000 0.446 24 V N 1.607 121.430 119.914 -0.151 0.000 2.374 24 V HA -0.163 3.954 4.120 -0.005 0.000 0.241 24 V C 2.237 178.182 176.094 -0.249 0.000 1.034 24 V CA 1.533 63.766 62.300 -0.112 0.000 1.037 24 V CB -0.388 31.509 31.823 0.123 0.000 0.682 24 V HN 0.489 nan 8.190 nan 0.000 0.463 25 I N 0.096 120.455 120.570 -0.353 0.000 2.394 25 I HA 0.056 4.224 4.170 -0.005 0.000 0.251 25 I C 2.103 177.807 176.117 -0.687 0.000 1.136 25 I CA 1.931 62.978 61.300 -0.420 0.000 1.425 25 I CB -0.897 36.872 38.000 -0.386 0.000 1.079 25 I HN 0.195 nan 8.210 nan 0.000 0.425 26 G N 0.909 108.994 108.800 -1.191 0.000 2.744 26 G HA2 -0.115 3.842 3.960 -0.005 0.000 0.211 26 G HA3 -0.115 3.842 3.960 -0.005 0.000 0.211 26 G C 1.621 176.088 174.900 -0.722 0.000 1.143 26 G CA 0.617 44.785 45.100 -1.553 0.000 0.788 26 G HN 0.591 nan 8.290 nan 0.000 0.534 27 S N -0.877 114.531 115.700 -0.486 0.000 2.527 27 S HA 0.037 4.505 4.470 -0.005 0.000 0.222 27 S C 0.685 175.161 174.600 -0.207 0.000 0.985 27 S CA 0.631 58.667 58.200 -0.273 0.000 0.921 27 S CB 0.329 63.415 63.200 -0.190 0.000 0.772 27 S HN 0.142 nan 8.310 nan 0.000 0.529 28 D N 0.731 120.989 120.400 -0.237 0.000 2.656 28 D HA 0.333 4.970 4.640 -0.005 0.000 0.303 28 D C 0.619 176.814 176.300 -0.175 0.000 1.199 28 D CA -0.378 53.525 54.000 -0.162 0.000 0.797 28 D CB 0.427 41.151 40.800 -0.126 0.000 1.170 28 D HN 0.094 nan 8.370 nan 0.000 0.509 29 K N 0.488 120.776 120.400 -0.186 0.000 2.103 29 K HA -0.187 4.130 4.320 -0.005 0.000 0.207 29 K C 1.747 178.295 176.600 -0.086 0.000 1.048 29 K CA 1.001 57.185 56.287 -0.171 0.000 0.930 29 K CB 0.357 32.733 32.500 -0.207 0.000 0.716 29 K HN 0.177 nan 8.250 nan 0.000 0.444 30 K N 0.486 120.856 120.400 -0.049 0.000 2.001 30 K HA -0.115 4.202 4.320 -0.005 0.000 0.208 30 K C 2.227 178.808 176.600 -0.032 0.000 1.048 30 K CA 1.555 57.832 56.287 -0.017 0.000 0.932 30 K CB -0.266 32.235 32.500 0.000 0.000 0.715 30 K HN 0.201 nan 8.250 nan 0.000 0.437 31 G N 0.886 109.656 108.800 -0.050 0.000 2.414 31 G HA2 -0.234 3.724 3.960 -0.005 0.000 0.215 31 G HA3 -0.234 3.724 3.960 -0.005 0.000 0.215 31 G C 1.290 176.150 174.900 -0.067 0.000 1.188 31 G CA 0.751 45.819 45.100 -0.053 0.000 0.783 31 G HN 0.295 nan 8.290 nan 0.000 0.537 32 N N 1.183 119.826 118.700 -0.095 0.000 2.331 32 N HA -0.049 4.688 4.740 -0.005 0.000 0.180 32 N C 2.283 177.737 175.510 -0.092 0.000 1.019 32 N CA 1.080 54.063 53.050 -0.111 0.000 0.881 32 N CB -0.516 37.875 38.487 -0.161 0.000 0.972 32 N HN 0.325 nan 8.380 nan 0.000 0.435 33 G N 0.832 109.589 108.800 -0.071 0.000 2.404 33 G HA2 -0.152 3.805 3.960 -0.005 0.000 0.215 33 G HA3 -0.152 3.805 3.960 -0.005 0.000 0.215 33 G C 1.672 176.552 174.900 -0.033 0.000 1.174 33 G CA 0.571 45.648 45.100 -0.038 0.000 0.780 33 G HN 0.175 nan 8.290 nan 0.000 0.537 34 V N 1.595 121.492 119.914 -0.028 0.000 2.427 34 V HA -0.100 4.017 4.120 -0.005 0.000 0.248 34 V C 3.311 179.369 176.094 -0.060 0.000 1.051 34 V CA 1.880 64.167 62.300 -0.021 0.000 1.048 34 V CB -0.756 31.066 31.823 -0.003 0.000 0.666 34 V HN 0.469 nan 8.190 nan 0.000 0.456 35 A N -0.103 122.673 122.820 -0.072 0.000 1.902 35 A HA -0.205 4.112 4.320 -0.005 0.000 0.217 35 A C 2.165 179.664 177.584 -0.142 0.000 1.181 35 A CA 2.098 54.079 52.037 -0.092 0.000 0.623 35 A CB -0.549 18.399 19.000 -0.086 0.000 0.818 35 A HN 0.450 nan 8.150 nan 0.000 0.443 36 L N -0.966 120.167 121.223 -0.149 0.000 2.017 36 L HA -0.144 4.193 4.340 -0.005 0.000 0.208 36 L C 2.375 179.031 176.870 -0.357 0.000 1.073 36 L CA 2.030 56.743 54.840 -0.212 0.000 0.745 36 L CB -0.493 41.507 42.059 -0.098 0.000 0.894 36 L HN 0.287 nan 8.230 nan 0.000 0.432 37 M N -0.646 118.767 119.600 -0.311 0.000 2.117 37 M HA -0.134 4.343 4.480 -0.005 0.000 0.262 37 M C 2.323 178.162 176.300 -0.768 0.000 1.065 37 M CA 2.130 57.082 55.300 -0.580 0.000 1.114 37 M CB -1.902 30.503 32.600 -0.324 0.000 1.361 37 M HN 0.580 nan 8.290 nan 0.000 0.408 38 T N -3.122 111.241 114.554 -0.318 0.000 2.904 38 T HA -0.066 4.281 4.350 -0.005 0.000 0.267 38 T C 1.767 176.370 174.700 -0.161 0.000 1.059 38 T CA 1.755 63.782 62.100 -0.122 0.000 1.137 38 T CB -0.762 68.096 68.868 -0.018 0.000 0.879 38 T HN 0.266 nan 8.240 nan 0.000 0.467 39 T N 2.065 116.478 114.554 -0.234 0.000 2.857 39 T HA 0.102 4.449 4.350 -0.005 0.000 0.266 39 T C 1.737 176.281 174.700 -0.261 0.000 1.048 39 T CA 1.003 62.981 62.100 -0.202 0.000 1.139 39 T CB -0.431 68.313 68.868 -0.206 0.000 0.874 39 T HN 0.250 nan 8.240 nan 0.000 0.455 40 L N 0.715 121.661 121.223 -0.462 0.000 2.017 40 L HA 0.028 4.365 4.340 -0.005 0.000 0.208 40 L C 1.785 178.507 176.870 -0.246 0.000 1.073 40 L CA 1.844 56.382 54.840 -0.503 0.000 0.745 40 L CB -0.845 40.706 42.059 -0.847 0.000 0.894 40 L HN 0.134 nan 8.230 nan 0.000 0.432 41 F N -0.027 119.844 119.950 -0.131 0.000 2.293 41 F HA 0.017 4.542 4.527 -0.003 0.000 0.300 41 F C 2.486 178.257 175.800 -0.048 0.000 1.086 41 F CA 0.677 58.634 58.000 -0.071 0.000 1.375 41 F CB -1.641 37.309 39.000 -0.083 0.000 1.045 41 F HN 0.213 nan 8.300 nan 0.000 0.516 42 A N -0.034 122.842 122.820 0.093 0.000 1.874 42 A HA -0.098 4.219 4.320 -0.005 0.000 0.214 42 A C 1.896 179.494 177.584 0.023 0.000 1.189 42 A CA 1.681 53.746 52.037 0.046 0.000 0.615 42 A CB -0.663 18.342 19.000 0.008 0.000 0.830 42 A HN 0.203 nan 8.150 nan 0.000 0.443 43 D N -0.144 120.250 120.400 -0.011 0.000 2.234 43 D HA 0.003 4.640 4.640 -0.005 0.000 0.205 43 D C -0.269 176.037 176.300 0.012 0.000 0.962 43 D CA 0.868 54.859 54.000 -0.014 0.000 0.855 43 D CB -0.202 40.568 40.800 -0.050 0.000 0.951 43 D HN 0.473 nan 8.370 nan 0.000 0.500 44 N N 0.203 118.923 118.700 0.034 0.000 2.752 44 N HA 0.143 4.880 4.740 -0.005 0.000 0.260 44 N C 0.361 175.952 175.510 0.136 0.000 1.562 44 N CA -0.113 52.982 53.050 0.075 0.000 0.788 44 N CB 1.155 39.685 38.487 0.071 0.000 1.192 44 N HN -0.099 nan 8.380 nan 0.000 0.503 45 Q N 0.612 120.478 119.800 0.111 0.000 2.234 45 Q HA -0.213 4.125 4.340 -0.005 0.000 0.206 45 Q C 1.512 177.583 176.000 0.118 0.000 0.980 45 Q CA 1.096 56.967 55.803 0.114 0.000 0.869 45 Q CB 0.068 28.844 28.738 0.064 0.000 0.912 45 Q HN 0.602 nan 8.270 nan 0.000 0.436 46 E N 0.678 120.945 120.200 0.111 0.000 2.463 46 E HA -0.152 4.195 4.350 -0.005 0.000 0.201 46 E C 1.332 178.028 176.600 0.159 0.000 1.045 46 E CA 1.594 58.055 56.400 0.102 0.000 0.872 46 E CB -0.222 29.531 29.700 0.088 0.000 0.797 46 E HN 0.427 nan 8.360 nan 0.000 0.538 47 T N -1.985 112.729 114.554 0.267 0.000 3.037 47 T HA 0.213 4.560 4.350 -0.005 0.000 0.251 47 T C 2.088 177.104 174.700 0.526 0.000 1.079 47 T CA -0.045 62.333 62.100 0.462 0.000 1.067 47 T CB -0.399 68.792 68.868 0.538 0.000 0.948 47 T HN 0.095 nan 8.240 nan 0.000 0.496 48 I N 2.167 122.935 120.570 0.330 0.000 2.248 48 I HA -0.110 4.057 4.170 -0.005 0.000 0.248 48 I C 2.956 179.153 176.117 0.133 0.000 1.107 48 I CA 1.460 62.858 61.300 0.164 0.000 1.373 48 I CB -0.865 37.091 38.000 -0.073 0.000 1.055 48 I HN 0.449 nan 8.210 nan 0.000 0.418 49 G N 0.087 108.899 108.800 0.020 0.000 2.507 49 G HA2 -0.292 3.665 3.960 -0.005 0.000 0.221 49 G HA3 -0.292 3.665 3.960 -0.005 0.000 0.221 49 G C 1.403 176.223 174.900 -0.134 0.000 1.119 49 G CA 0.799 45.838 45.100 -0.101 0.000 0.751 49 G HN 0.331 nan 8.290 nan 0.000 0.574 50 Y N -0.435 119.824 120.300 -0.069 0.000 2.352 50 Y HA 0.124 4.673 4.550 -0.001 0.000 0.292 50 Y C 1.346 176.967 175.900 -0.466 0.000 1.136 50 Y CA 0.414 58.327 58.100 -0.312 0.000 1.227 50 Y CB -0.144 38.011 38.460 -0.508 0.000 0.991 50 Y HN 0.204 nan 8.280 nan 0.000 0.545 51 F N -0.543 119.479 119.950 0.120 0.000 2.916 51 F HA 0.261 4.785 4.527 -0.004 0.000 0.294 51 F C 1.553 177.317 175.800 -0.059 0.000 1.189 51 F CA -0.489 57.517 58.000 0.011 0.000 1.369 51 F CB -0.196 38.806 39.000 0.003 0.000 0.961 51 F HN -0.189 nan 8.300 nan 0.000 0.508 52 K N 0.752 121.181 120.400 0.048 0.000 2.152 52 K HA -0.176 4.141 4.320 -0.005 0.000 0.206 52 K C 2.427 179.035 176.600 0.013 0.000 1.048 52 K CA 1.024 57.315 56.287 0.006 0.000 0.933 52 K CB 0.018 32.504 32.500 -0.023 0.000 0.721 52 K HN 0.240 nan 8.250 nan 0.000 0.447 53 R N 0.717 121.232 120.500 0.025 0.000 2.152 53 R HA -0.086 4.251 4.340 -0.005 0.000 0.232 53 R C 1.609 177.932 176.300 0.039 0.000 1.117 53 R CA 0.987 57.102 56.100 0.026 0.000 0.981 53 R CB -0.103 30.213 30.300 0.027 0.000 0.870 53 R HN 0.220 nan 8.270 nan 0.000 0.451 54 L N 0.302 121.561 121.223 0.059 0.000 2.610 54 L HA 0.119 4.456 4.340 -0.005 0.000 0.232 54 L C 1.366 178.247 176.870 0.018 0.000 1.149 54 L CA 0.389 55.261 54.840 0.053 0.000 0.872 54 L CB -0.627 41.476 42.059 0.073 0.000 0.992 54 L HN 0.497 nan 8.230 nan 0.000 0.447 55 G N 1.150 109.950 108.800 0.001 0.000 2.528 55 G HA2 -0.381 3.576 3.960 -0.005 0.000 0.262 55 G HA3 -0.381 3.576 3.960 -0.005 0.000 0.262 55 G C 0.015 174.890 174.900 -0.043 0.000 1.200 55 G CA 0.149 45.240 45.100 -0.015 0.000 0.951 55 G HN 0.395 nan 8.290 nan 0.000 0.566 56 N N 1.200 119.878 118.700 -0.037 0.000 2.605 56 N HA 0.323 5.060 4.740 -0.005 0.000 0.258 56 N C 1.737 177.210 175.510 -0.062 0.000 1.156 56 N CA 0.851 53.868 53.050 -0.054 0.000 1.008 56 N CB 0.719 39.187 38.487 -0.032 0.000 1.354 56 N HN 1.392 nan 8.380 nan 0.000 0.509 57 V N 1.111 120.947 119.914 -0.130 0.000 3.026 57 V HA -0.153 3.964 4.120 -0.005 0.000 0.265 57 V C 1.900 177.973 176.094 -0.036 0.000 1.121 57 V CA 1.710 63.933 62.300 -0.128 0.000 1.142 57 V CB -1.178 30.363 31.823 -0.471 0.000 0.730 57 V HN 0.621 nan 8.190 nan 0.000 0.503 58 S N 0.507 116.179 115.700 -0.048 0.000 2.447 58 S HA -0.236 4.231 4.470 -0.005 0.000 0.233 58 S C 1.857 176.465 174.600 0.012 0.000 1.006 58 S CA 1.416 59.613 58.200 -0.005 0.000 0.957 58 S CB -0.680 62.509 63.200 -0.019 0.000 0.773 58 S HN 0.763 nan 8.310 nan 0.000 0.507 59 Q N 1.202 121.006 119.800 0.007 0.000 2.364 59 Q HA 0.204 4.541 4.340 -0.005 0.000 0.207 59 Q C 1.702 177.717 176.000 0.024 0.000 0.970 59 Q CA 0.318 56.128 55.803 0.012 0.000 0.888 59 Q CB -0.716 28.027 28.738 0.010 0.000 0.951 59 Q HN 0.754 nan 8.270 nan 0.000 0.469 60 G N 1.501 110.325 108.800 0.040 0.000 2.574 60 G HA2 -0.456 3.502 3.960 -0.005 0.000 0.286 60 G HA3 -0.456 3.502 3.960 -0.005 0.000 0.286 60 G C 0.592 175.515 174.900 0.039 0.000 1.212 60 G CA 0.480 45.607 45.100 0.044 0.000 0.979 60 G HN 0.316 nan 8.290 nan 0.000 0.557 61 M N 1.121 120.737 119.600 0.027 0.000 2.192 61 M HA 0.063 4.540 4.480 -0.005 0.000 0.259 61 M C 2.689 179.005 176.300 0.026 0.000 1.071 61 M CA 2.963 58.277 55.300 0.024 0.000 1.082 61 M CB -0.764 31.844 32.600 0.013 0.000 1.373 61 M HN 1.363 nan 8.290 nan 0.000 0.408 62 A N -0.480 122.353 122.820 0.022 0.000 2.119 62 A HA -0.039 4.278 4.320 -0.005 0.000 0.217 62 A C 1.186 178.785 177.584 0.024 0.000 1.153 62 A CA 0.705 52.754 52.037 0.019 0.000 0.692 62 A CB -0.838 18.170 19.000 0.013 0.000 0.799 62 A HN 0.576 nan 8.150 nan 0.000 0.458 63 N N 0.933 119.651 118.700 0.031 0.000 2.415 63 N HA 0.040 4.777 4.740 -0.005 0.000 0.246 63 N C -0.293 175.245 175.510 0.047 0.000 1.078 63 N CA -0.167 52.904 53.050 0.035 0.000 0.942 63 N CB 0.491 39.000 38.487 0.037 0.000 1.140 63 N HN 0.175 nan 8.380 nan 0.000 0.501 64 D N 3.364 123.790 120.400 0.042 0.000 2.116 64 D HA -0.196 4.441 4.640 -0.005 0.000 0.193 64 D C 1.180 177.521 176.300 0.067 0.000 0.998 64 D CA 1.502 55.531 54.000 0.049 0.000 0.836 64 D CB 0.410 41.233 40.800 0.039 0.000 0.951 64 D HN 0.609 nan 8.370 nan 0.000 0.449 65 K N 0.031 120.473 120.400 0.069 0.000 2.057 65 K HA -0.131 4.186 4.320 -0.005 0.000 0.207 65 K C 2.126 178.807 176.600 0.135 0.000 1.049 65 K CA 0.423 56.766 56.287 0.093 0.000 0.931 65 K CB -0.200 32.346 32.500 0.076 0.000 0.714 65 K HN 0.041 nan 8.250 nan 0.000 0.440 66 L N 1.448 122.743 121.223 0.120 0.000 2.093 66 L HA -0.113 4.224 4.340 -0.005 0.000 0.208 66 L C 2.308 179.278 176.870 0.167 0.000 1.085 66 L CA 1.540 56.475 54.840 0.158 0.000 0.755 66 L CB -0.359 41.775 42.059 0.124 0.000 0.904 66 L HN 0.016 nan 8.230 nan 0.000 0.435 67 R N -0.766 119.802 120.500 0.114 0.000 2.073 67 R HA -0.111 4.226 4.340 -0.005 0.000 0.234 67 R C 2.191 178.554 176.300 0.105 0.000 1.134 67 R CA 1.378 57.533 56.100 0.092 0.000 0.952 67 R CB -0.779 29.560 30.300 0.064 0.000 0.850 67 R HN 0.535 nan 8.270 nan 0.000 0.433 68 G N -0.743 108.126 108.800 0.114 0.000 2.422 68 G HA2 -0.344 3.614 3.960 -0.005 0.000 0.218 68 G HA3 -0.344 3.614 3.960 -0.005 0.000 0.218 68 G C 1.243 176.226 174.900 0.140 0.000 1.146 68 G CA 1.344 46.512 45.100 0.113 0.000 0.769 68 G HN 0.512 nan 8.290 nan 0.000 0.547 69 H N 0.801 119.937 119.070 0.110 0.000 2.357 69 H HA 0.030 4.584 4.556 -0.004 0.000 0.301 69 H C 2.698 178.108 175.328 0.137 0.000 1.082 69 H CA 1.907 58.038 56.048 0.139 0.000 1.342 69 H CB -0.054 29.810 29.762 0.171 0.000 1.389 69 H HN 0.272 nan 8.280 nan 0.000 0.511 70 S N -0.044 115.684 115.700 0.047 0.000 2.382 70 S HA -0.099 4.368 4.470 -0.005 0.000 0.228 70 S C 2.251 176.846 174.600 -0.009 0.000 1.027 70 S CA 1.343 59.543 58.200 -0.000 0.000 0.991 70 S CB -0.180 63.057 63.200 0.063 0.000 0.823 70 S HN 0.407 nan 8.310 nan 0.000 0.469 71 I N 1.369 121.966 120.570 0.045 0.000 2.202 71 I HA -0.164 4.003 4.170 -0.005 0.000 0.242 71 I C 2.468 178.697 176.117 0.187 0.000 1.091 71 I CA 1.151 62.513 61.300 0.104 0.000 1.368 71 I CB -0.832 37.256 38.000 0.147 0.000 1.058 71 I HN 0.260 nan 8.210 nan 0.000 0.410 72 T N 1.537 116.171 114.554 0.133 0.000 2.788 72 T HA -0.199 4.148 4.350 -0.005 0.000 0.268 72 T C 1.960 176.720 174.700 0.099 0.000 1.044 72 T CA 1.297 63.489 62.100 0.153 0.000 1.139 72 T CB -0.392 68.512 68.868 0.060 0.000 0.867 72 T HN 0.337 nan 8.240 nan 0.000 0.454 73 L N 0.470 121.658 121.223 -0.057 0.000 2.042 73 L HA -0.106 4.231 4.340 -0.005 0.000 0.210 73 L C 2.258 179.124 176.870 -0.008 0.000 1.076 73 L CA 1.438 56.245 54.840 -0.054 0.000 0.749 73 L CB -0.372 41.606 42.059 -0.134 0.000 0.893 73 L HN 0.173 nan 8.230 nan 0.000 0.432 74 M N -1.207 118.398 119.600 0.009 0.000 2.279 74 M HA -0.208 4.269 4.480 -0.005 0.000 0.264 74 M C 2.036 178.298 176.300 -0.063 0.000 1.062 74 M CA 1.567 56.879 55.300 0.021 0.000 1.099 74 M CB -1.139 31.439 32.600 -0.036 0.000 1.394 74 M HN 0.333 nan 8.290 nan 0.000 0.426 75 Y N -0.012 120.304 120.300 0.026 0.000 2.516 75 Y HA 0.059 4.606 4.550 -0.005 0.000 0.291 75 Y C 2.436 178.240 175.900 -0.159 0.000 1.131 75 Y CA 0.921 59.013 58.100 -0.013 0.000 1.281 75 Y CB -0.596 37.864 38.460 -0.001 0.000 1.013 75 Y HN 0.245 nan 8.280 nan 0.000 0.554 76 A N -0.292 122.446 122.820 -0.137 0.000 1.898 76 A HA -0.043 4.274 4.320 -0.005 0.000 0.214 76 A C 2.087 179.103 177.584 -0.947 0.000 1.183 76 A CA 0.950 52.697 52.037 -0.484 0.000 0.622 76 A CB -0.771 18.023 19.000 -0.344 0.000 0.824 76 A HN 0.419 nan 8.150 nan 0.000 0.444 77 L N -0.812 120.043 121.223 -0.614 0.000 2.093 77 L HA -0.206 4.131 4.340 -0.005 0.000 0.208 77 L C 2.811 179.195 176.870 -0.810 0.000 1.085 77 L CA 1.629 56.099 54.840 -0.618 0.000 0.755 77 L CB -0.481 41.375 42.059 -0.339 0.000 0.904 77 L HN 0.488 nan 8.230 nan 0.000 0.435 78 Q N 0.851 120.285 119.800 -0.610 0.000 2.050 78 Q HA -0.246 4.091 4.340 -0.005 0.000 0.202 78 Q C 2.016 177.828 176.000 -0.314 0.000 0.980 78 Q CA 1.978 57.527 55.803 -0.423 0.000 0.840 78 Q CB -0.284 28.457 28.738 0.006 0.000 0.898 78 Q HN 0.337 nan 8.270 nan 0.000 0.424 79 N N -0.560 117.974 118.700 -0.277 0.000 2.069 79 N HA -0.162 4.575 4.740 -0.005 0.000 0.191 79 N C 1.385 176.825 175.510 -0.117 0.000 1.031 79 N CA 1.613 54.554 53.050 -0.182 0.000 0.852 79 N CB -0.369 37.986 38.487 -0.221 0.000 1.018 79 N HN 0.266 nan 8.380 nan 0.000 0.423 80 F N 1.239 121.032 119.950 -0.262 0.000 2.134 80 F HA -0.059 4.465 4.527 -0.005 0.000 0.299 80 F C 2.360 177.969 175.800 -0.318 0.000 1.097 80 F CA 0.283 58.108 58.000 -0.291 0.000 1.264 80 F CB -0.876 37.918 39.000 -0.344 0.000 1.001 80 F HN 0.041 nan 8.300 nan 0.000 0.479 81 I N 0.258 120.681 120.570 -0.245 0.000 2.226 81 I HA -0.250 3.917 4.170 -0.005 0.000 0.245 81 I C 1.832 177.843 176.117 -0.177 0.000 1.100 81 I CA 1.453 62.562 61.300 -0.319 0.000 1.374 81 I CB -1.218 36.431 38.000 -0.585 0.000 1.057 81 I HN 0.102 nan 8.210 nan 0.000 0.413 82 D N 0.452 120.772 120.400 -0.133 0.000 2.310 82 D HA -0.131 4.506 4.640 -0.005 0.000 0.212 82 D C 1.868 178.142 176.300 -0.043 0.000 0.965 82 D CA 0.733 54.697 54.000 -0.059 0.000 0.879 82 D CB -0.035 40.749 40.800 -0.028 0.000 0.921 82 D HN 0.375 nan 8.370 nan 0.000 0.510 83 Q N -0.105 119.667 119.800 -0.047 0.000 2.319 83 Q HA 0.170 4.507 4.340 -0.005 0.000 0.202 83 Q C 2.212 178.172 176.000 -0.067 0.000 0.896 83 Q CA -0.134 55.645 55.803 -0.040 0.000 0.942 83 Q CB 0.240 28.965 28.738 -0.022 0.000 1.083 83 Q HN 0.375 nan 8.270 nan 0.000 0.510 84 L N 0.630 121.801 121.223 -0.087 0.000 2.187 84 L HA -0.210 4.127 4.340 -0.005 0.000 0.213 84 L C 1.424 178.249 176.870 -0.074 0.000 1.100 84 L CA 1.103 55.882 54.840 -0.102 0.000 0.765 84 L CB -0.261 41.725 42.059 -0.121 0.000 0.904 84 L HN 0.139 nan 8.230 nan 0.000 0.437 85 D N -0.404 119.965 120.400 -0.052 0.000 2.224 85 D HA -0.093 4.544 4.640 -0.005 0.000 0.205 85 D C 0.892 177.174 176.300 -0.030 0.000 0.965 85 D CA 0.927 54.906 54.000 -0.035 0.000 0.852 85 D CB -0.035 40.751 40.800 -0.022 0.000 0.947 85 D HN 0.172 nan 8.370 nan 0.000 0.494 86 N N 0.361 119.041 118.700 -0.033 0.000 2.569 86 N HA 0.097 4.834 4.740 -0.005 0.000 0.254 86 N C -1.991 173.497 175.510 -0.036 0.000 1.004 86 N CA -1.786 51.251 53.050 -0.022 0.000 0.904 86 N CB 2.253 40.733 38.487 -0.011 0.000 1.165 86 N HN -0.199 nan 8.380 nan 0.000 0.513 87 P HA -0.125 nan 4.420 nan 0.000 0.218 87 P C 0.456 177.717 177.300 -0.066 0.000 1.148 87 P CA 1.122 64.186 63.100 -0.060 0.000 0.822 87 P CB 0.661 32.354 31.700 -0.011 0.000 0.784 88 D N 0.094 120.510 120.400 0.027 0.000 2.144 88 D HA -0.131 4.506 4.640 -0.005 0.000 0.199 88 D C 1.516 177.812 176.300 -0.008 0.000 0.984 88 D CA 1.096 55.135 54.000 0.065 0.000 0.834 88 D CB -0.369 40.487 40.800 0.095 0.000 0.955 88 D HN 0.193 nan 8.370 nan 0.000 0.465 89 D N 0.356 120.745 120.400 -0.018 0.000 2.194 89 D HA -0.075 4.562 4.640 -0.005 0.000 0.204 89 D C 2.200 178.471 176.300 -0.049 0.000 0.964 89 D CA 0.080 54.068 54.000 -0.020 0.000 0.846 89 D CB -0.160 40.635 40.800 -0.008 0.000 0.962 89 D HN 0.122 nan 8.370 nan 0.000 0.490 90 L N 0.893 122.061 121.223 -0.091 0.000 1.994 90 L HA -0.144 4.194 4.340 -0.005 0.000 0.208 90 L C 2.214 178.962 176.870 -0.203 0.000 1.071 90 L CA 1.435 56.190 54.840 -0.142 0.000 0.745 90 L CB -0.656 41.290 42.059 -0.188 0.000 0.892 90 L HN -0.149 nan 8.230 nan 0.000 0.431 91 V N 0.005 119.763 119.914 -0.261 0.000 2.287 91 V HA -0.383 3.734 4.120 -0.005 0.000 0.248 91 V C 2.941 178.929 176.094 -0.178 0.000 1.053 91 V CA 1.863 63.967 62.300 -0.327 0.000 1.027 91 V CB -1.151 30.317 31.823 -0.593 0.000 0.646 91 V HN 0.879 nan 8.190 nan 0.000 0.447 92 C N 0.726 119.969 119.300 -0.094 0.000 2.435 92 C HA -0.049 4.408 4.460 -0.005 0.000 0.279 92 C C 2.642 177.637 174.990 0.009 0.000 1.321 92 C CA 0.793 59.796 59.018 -0.026 0.000 1.752 92 C CB -1.533 26.210 27.740 0.005 0.000 1.959 92 C HN 0.508 nan 8.230 nan 0.000 0.500 93 V N 0.167 120.095 119.914 0.023 0.000 2.591 93 V HA 0.003 4.120 4.120 -0.005 0.000 0.249 93 V C 2.405 178.607 176.094 0.179 0.000 1.053 93 V CA 1.899 64.268 62.300 0.116 0.000 1.068 93 V CB -1.320 30.601 31.823 0.163 0.000 0.689 93 V HN 0.421 nan 8.190 nan 0.000 0.462 94 V N 1.150 121.060 119.914 -0.006 0.000 2.358 94 V HA -0.200 3.917 4.120 -0.005 0.000 0.246 94 V C 2.807 178.927 176.094 0.042 0.000 1.047 94 V CA 2.493 64.724 62.300 -0.115 0.000 1.035 94 V CB -0.717 30.861 31.823 -0.408 0.000 0.658 94 V HN 0.625 nan 8.190 nan 0.000 0.452 95 E N 0.103 120.299 120.200 -0.007 0.000 2.150 95 E HA -0.266 4.081 4.350 -0.005 0.000 0.193 95 E C 2.166 178.804 176.600 0.064 0.000 0.985 95 E CA 1.228 57.634 56.400 0.011 0.000 0.814 95 E CB -0.127 29.564 29.700 -0.016 0.000 0.752 95 E HN 0.444 nan 8.360 nan 0.000 0.466 96 K N 1.338 121.799 120.400 0.101 0.000 2.057 96 K HA -0.173 4.144 4.320 -0.005 0.000 0.206 96 K C 1.777 178.470 176.600 0.154 0.000 1.050 96 K CA 1.070 57.422 56.287 0.108 0.000 0.935 96 K CB -0.537 32.030 32.500 0.112 0.000 0.715 96 K HN 0.108 nan 8.250 nan 0.000 0.439 97 F N 0.828 120.831 119.950 0.088 0.000 2.134 97 F HA -0.086 4.439 4.527 -0.004 0.000 0.299 97 F C 1.869 177.741 175.800 0.120 0.000 1.097 97 F CA 1.757 59.837 58.000 0.134 0.000 1.264 97 F CB -0.625 38.515 39.000 0.233 0.000 1.001 97 F HN 0.102 nan 8.300 nan 0.000 0.479 98 A N -0.004 122.848 122.820 0.055 0.000 1.972 98 A HA -0.096 4.221 4.320 -0.005 0.000 0.219 98 A C 2.290 179.837 177.584 -0.061 0.000 1.169 98 A CA 1.636 53.621 52.037 -0.087 0.000 0.635 98 A CB -1.404 17.568 19.000 -0.046 0.000 0.810 98 A HN 0.302 nan 8.150 nan 0.000 0.446 99 V N 1.143 121.040 119.914 -0.029 0.000 2.250 99 V HA -0.370 3.748 4.120 -0.005 0.000 0.253 99 V C 2.344 178.410 176.094 -0.046 0.000 1.065 99 V CA 2.462 64.747 62.300 -0.026 0.000 1.039 99 V CB -0.988 30.829 31.823 -0.010 0.000 0.647 99 V HN 0.592 nan 8.190 nan 0.000 0.446 100 N N -0.854 117.801 118.700 -0.075 0.000 2.188 100 N HA -0.129 4.608 4.740 -0.005 0.000 0.184 100 N C 1.719 177.105 175.510 -0.207 0.000 1.018 100 N CA 1.430 54.397 53.050 -0.139 0.000 0.858 100 N CB -0.457 37.918 38.487 -0.187 0.000 0.989 100 N HN 0.662 nan 8.380 nan 0.000 0.426 101 H N 0.221 119.167 119.070 -0.206 0.000 2.395 101 H HA 0.162 4.716 4.556 -0.005 0.000 0.299 101 H C 2.010 177.274 175.328 -0.106 0.000 1.070 101 H CA 0.722 56.673 56.048 -0.162 0.000 1.356 101 H CB -0.068 29.583 29.762 -0.185 0.000 1.401 101 H HN 0.161 nan 8.280 nan 0.000 0.524 102 I N -0.119 120.457 120.570 0.009 0.000 2.286 102 I HA -0.250 3.917 4.170 -0.005 0.000 0.248 102 I C 1.910 178.021 176.117 -0.010 0.000 1.115 102 I CA 1.366 62.664 61.300 -0.003 0.000 1.392 102 I CB -0.215 37.776 38.000 -0.013 0.000 1.065 102 I HN 0.269 nan 8.210 nan 0.000 0.418 103 T N 0.316 114.852 114.554 -0.030 0.000 2.833 103 T HA -0.143 4.204 4.350 -0.005 0.000 0.269 103 T C 1.821 176.506 174.700 -0.025 0.000 1.054 103 T CA 1.141 63.223 62.100 -0.029 0.000 1.135 103 T CB -0.219 68.623 68.868 -0.043 0.000 0.869 103 T HN 0.309 nan 8.240 nan 0.000 0.466 104 R N 0.623 121.096 120.500 -0.045 0.000 2.313 104 R HA 0.094 4.431 4.340 -0.005 0.000 0.199 104 R C 0.313 176.644 176.300 0.052 0.000 0.958 104 R CA 0.154 56.241 56.100 -0.022 0.000 1.047 104 R CB 0.198 30.435 30.300 -0.104 0.000 0.955 104 R HN 0.072 nan 8.270 nan 0.000 0.481 105 K N -0.551 119.873 120.400 0.041 0.000 3.379 105 K HA -0.179 4.138 4.320 -0.005 0.000 0.300 105 K C -0.425 176.230 176.600 0.092 0.000 1.302 105 K CA 0.756 57.088 56.287 0.075 0.000 0.877 105 K CB -2.495 30.068 32.500 0.105 0.000 1.343 105 K HN 0.288 nan 8.250 nan 0.000 0.488 106 I N 2.507 123.098 120.570 0.036 0.000 2.471 106 I HA -0.008 4.159 4.170 -0.005 0.000 0.286 106 I C 1.334 177.499 176.117 0.078 0.000 1.079 106 I CA 0.011 61.323 61.300 0.019 0.000 1.398 106 I CB 0.752 38.752 38.000 -0.001 0.000 1.403 106 I HN 0.226 nan 8.210 nan 0.000 0.530 107 S N 4.795 120.558 115.700 0.105 0.000 2.713 107 S HA 0.541 5.008 4.470 -0.005 0.000 0.283 107 S C 1.047 175.721 174.600 0.122 0.000 1.161 107 S CA -0.305 57.951 58.200 0.094 0.000 0.999 107 S CB 1.800 65.056 63.200 0.093 0.000 1.039 107 S HN 0.687 nan 8.310 nan 0.000 0.548 108 A N 0.909 123.780 122.820 0.086 0.000 1.978 108 A HA 0.133 4.450 4.320 -0.005 0.000 0.220 108 A C 2.303 179.980 177.584 0.156 0.000 1.170 108 A CA 1.801 53.899 52.037 0.102 0.000 0.636 108 A CB -1.644 17.385 19.000 0.048 0.000 0.810 108 A HN 1.302 nan 8.150 nan 0.000 0.448 109 A N -0.284 122.613 122.820 0.129 0.000 1.902 109 A HA -0.142 4.175 4.320 -0.005 0.000 0.217 109 A C 1.952 179.634 177.584 0.162 0.000 1.181 109 A CA 1.565 53.679 52.037 0.129 0.000 0.623 109 A CB -0.399 18.664 19.000 0.104 0.000 0.818 109 A HN 0.514 nan 8.150 nan 0.000 0.443 110 E N -0.907 119.402 120.200 0.181 0.000 2.031 110 E HA -0.196 4.151 4.350 -0.005 0.000 0.193 110 E C 1.784 178.521 176.600 0.227 0.000 0.994 110 E CA 1.141 57.658 56.400 0.196 0.000 0.800 110 E CB -0.512 29.293 29.700 0.174 0.000 0.752 110 E HN 0.661 nan 8.360 nan 0.000 0.447 111 F N 1.348 121.365 119.950 0.111 0.000 2.202 111 F HA -0.081 4.443 4.527 -0.006 0.000 0.301 111 F C 2.275 178.175 175.800 0.167 0.000 1.082 111 F CA 1.491 59.570 58.000 0.131 0.000 1.313 111 F CB -0.262 38.778 39.000 0.067 0.000 1.024 111 F HN 0.044 nan 8.300 nan 0.000 0.495 112 G N -0.693 108.275 108.800 0.279 0.000 2.559 112 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.216 112 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.216 112 G C 1.626 176.617 174.900 0.152 0.000 1.126 112 G CA 0.277 45.500 45.100 0.205 0.000 0.778 112 G HN 0.295 nan 8.290 nan 0.000 0.543 113 K N -0.572 119.911 120.400 0.138 0.000 2.362 113 K HA 0.066 4.384 4.320 -0.005 0.000 0.200 113 K C 1.664 178.284 176.600 0.033 0.000 1.046 113 K CA 0.213 56.549 56.287 0.082 0.000 0.952 113 K CB -0.154 32.396 32.500 0.084 0.000 0.753 113 K HN 0.326 nan 8.250 nan 0.000 0.466 114 F N 1.895 121.797 119.950 -0.080 0.000 2.502 114 F HA -0.086 4.438 4.527 -0.006 0.000 0.298 114 F C 1.464 177.230 175.800 -0.057 0.000 1.111 114 F CA 1.061 58.990 58.000 -0.118 0.000 1.445 114 F CB -0.151 38.711 39.000 -0.231 0.000 1.081 114 F HN 0.124 nan 8.300 nan 0.000 0.558 115 N N -0.563 118.218 118.700 0.136 0.000 2.166 115 N HA -0.152 4.585 4.740 -0.005 0.000 0.186 115 N C 2.211 177.740 175.510 0.032 0.000 1.019 115 N CA 0.870 53.984 53.050 0.107 0.000 0.856 115 N CB -0.464 38.091 38.487 0.113 0.000 0.993 115 N HN 0.335 nan 8.380 nan 0.000 0.426 116 G N 1.743 110.535 108.800 -0.013 0.000 2.453 116 G HA2 -0.155 3.802 3.960 -0.005 0.000 0.215 116 G HA3 -0.155 3.802 3.960 -0.005 0.000 0.215 116 G C -0.824 174.019 174.900 -0.094 0.000 1.201 116 G CA 0.582 45.656 45.100 -0.044 0.000 0.784 116 G HN 0.271 nan 8.290 nan 0.000 0.545 117 P HA -0.021 nan 4.420 nan 0.000 0.216 117 P C 1.903 179.093 177.300 -0.184 0.000 1.150 117 P CA 0.725 63.677 63.100 -0.247 0.000 0.837 117 P CB -0.035 31.375 31.700 -0.483 0.000 0.786 118 I N -0.388 120.103 120.570 -0.132 0.000 2.202 118 I HA -0.235 3.932 4.170 -0.005 0.000 0.242 118 I C 2.498 178.544 176.117 -0.118 0.000 1.091 118 I CA 1.435 62.655 61.300 -0.134 0.000 1.368 118 I CB -0.485 37.471 38.000 -0.073 0.000 1.058 118 I HN -0.050 nan 8.210 nan 0.000 0.410 119 K N 1.587 121.961 120.400 -0.044 0.000 2.063 119 K HA -0.207 4.110 4.320 -0.005 0.000 0.208 119 K C 2.084 178.676 176.600 -0.014 0.000 1.048 119 K CA 1.528 57.815 56.287 0.001 0.000 0.928 119 K CB 0.062 32.581 32.500 0.031 0.000 0.713 119 K HN 0.225 nan 8.250 nan 0.000 0.442 120 K N 0.073 120.447 120.400 -0.044 0.000 2.103 120 K HA -0.066 4.251 4.320 -0.005 0.000 0.204 120 K C 2.026 178.594 176.600 -0.053 0.000 1.052 120 K CA 1.173 57.434 56.287 -0.044 0.000 0.945 120 K CB 0.052 32.515 32.500 -0.062 0.000 0.722 120 K HN -0.016 nan 8.250 nan 0.000 0.443 121 V N 2.030 121.891 119.914 -0.089 0.000 2.358 121 V HA -0.225 3.892 4.120 -0.005 0.000 0.246 121 V C 2.239 178.294 176.094 -0.065 0.000 1.047 121 V CA 1.509 63.751 62.300 -0.096 0.000 1.035 121 V CB -0.409 31.327 31.823 -0.145 0.000 0.658 121 V HN 0.262 nan 8.190 nan 0.000 0.452 122 L N 0.177 121.357 121.223 -0.071 0.000 2.012 122 L HA -0.207 4.130 4.340 -0.005 0.000 0.210 122 L C 2.736 179.686 176.870 0.132 0.000 1.073 122 L CA 1.759 56.608 54.840 0.016 0.000 0.748 122 L CB -0.811 41.254 42.059 0.010 0.000 0.891 122 L HN 0.373 nan 8.230 nan 0.000 0.431 123 A N -0.031 122.834 122.820 0.075 0.000 1.933 123 A HA -0.223 4.094 4.320 -0.005 0.000 0.218 123 A C 2.477 180.076 177.584 0.026 0.000 1.175 123 A CA 1.924 53.998 52.037 0.063 0.000 0.628 123 A CB -0.700 18.324 19.000 0.040 0.000 0.814 123 A HN 0.545 nan 8.150 nan 0.000 0.444 124 S N -0.799 114.905 115.700 0.008 0.000 2.474 124 S HA -0.049 4.418 4.470 -0.005 0.000 0.235 124 S C 1.166 175.760 174.600 -0.010 0.000 0.997 124 S CA 1.125 59.318 58.200 -0.012 0.000 0.949 124 S CB -0.078 63.106 63.200 -0.027 0.000 0.766 124 S HN 0.414 nan 8.310 nan 0.000 0.517 125 K N 1.451 121.868 120.400 0.029 0.000 2.440 125 K HA 0.299 4.616 4.320 -0.005 0.000 0.206 125 K C 0.082 176.619 176.600 -0.106 0.000 1.025 125 K CA -0.193 56.115 56.287 0.034 0.000 1.135 125 K CB -0.453 32.156 32.500 0.183 0.000 0.856 125 K HN 0.368 nan 8.250 nan 0.000 0.502 126 N N 0.408 119.039 118.700 -0.115 0.000 2.829 126 N HA -0.173 4.564 4.740 -0.005 0.000 0.250 126 N C -1.160 174.127 175.510 -0.371 0.000 1.090 126 N CA 0.507 53.418 53.050 -0.232 0.000 0.781 126 N CB -1.266 37.042 38.487 -0.300 0.000 1.124 126 N HN 0.132 nan 8.380 nan 0.000 0.559 127 F N 0.960 120.874 119.950 -0.061 0.000 2.404 127 F HA 0.522 5.046 4.527 -0.005 0.000 0.354 127 F C 1.553 177.434 175.800 0.136 0.000 1.122 127 F CA -0.162 57.809 58.000 -0.048 0.000 1.080 127 F CB 1.395 40.261 39.000 -0.222 0.000 1.131 127 F HN -0.073 nan 8.300 nan 0.000 0.471 128 G N 1.841 110.884 108.800 0.406 0.000 2.509 128 G HA2 0.085 4.042 3.960 -0.005 0.000 0.269 128 G HA3 0.085 4.042 3.960 -0.005 0.000 0.269 128 G C 0.397 175.467 174.900 0.283 0.000 1.416 128 G CA -0.389 44.879 45.100 0.279 0.000 1.052 128 G HN 0.534 nan 8.290 nan 0.000 0.542 129 D N -0.597 119.900 120.400 0.162 0.000 2.157 129 D HA -0.175 4.462 4.640 -0.005 0.000 0.191 129 D C 2.133 178.489 176.300 0.094 0.000 1.004 129 D CA 1.485 55.554 54.000 0.115 0.000 0.854 129 D CB -0.028 40.813 40.800 0.068 0.000 0.936 129 D HN 0.503 nan 8.370 nan 0.000 0.446 130 K N -0.580 119.838 120.400 0.029 0.000 2.074 130 K HA -0.220 4.097 4.320 -0.005 0.000 0.209 130 K C 2.031 178.544 176.600 -0.144 0.000 1.048 130 K CA 1.286 57.502 56.287 -0.118 0.000 0.926 130 K CB -0.214 32.121 32.500 -0.275 0.000 0.713 130 K HN 0.234 nan 8.250 nan 0.000 0.444 131 Y N 0.023 120.435 120.300 0.186 0.000 2.263 131 Y HA -0.030 4.517 4.550 -0.005 0.000 0.292 131 Y C 2.394 178.479 175.900 0.309 0.000 1.130 131 Y CA 0.999 59.250 58.100 0.251 0.000 1.179 131 Y CB -0.465 38.175 38.460 0.300 0.000 0.998 131 Y HN 0.175 nan 8.280 nan 0.000 0.532 132 A N 0.427 123.459 122.820 0.354 0.000 1.933 132 A HA -0.231 4.087 4.320 -0.005 0.000 0.218 132 A C 1.917 179.639 177.584 0.231 0.000 1.175 132 A CA 2.014 54.213 52.037 0.270 0.000 0.628 132 A CB -0.948 18.156 19.000 0.173 0.000 0.814 132 A HN 0.621 nan 8.150 nan 0.000 0.444 133 N N -0.040 118.752 118.700 0.153 0.000 2.188 133 N HA -0.029 4.708 4.740 -0.005 0.000 0.184 133 N C 1.958 177.516 175.510 0.079 0.000 1.018 133 N CA 0.830 53.936 53.050 0.093 0.000 0.858 133 N CB -0.214 38.297 38.487 0.041 0.000 0.989 133 N HN 0.502 nan 8.380 nan 0.000 0.426 134 A N 0.589 123.454 122.820 0.074 0.000 1.902 134 A HA -0.126 4.191 4.320 -0.005 0.000 0.217 134 A C 1.589 179.143 177.584 -0.049 0.000 1.181 134 A CA 1.010 53.032 52.037 -0.025 0.000 0.623 134 A CB -0.928 18.031 19.000 -0.069 0.000 0.818 134 A HN 0.413 nan 8.150 nan 0.000 0.443 135 W N -0.326 120.998 121.300 0.040 0.000 2.425 135 W HA 0.087 4.744 4.660 -0.005 0.000 0.277 135 W C 2.637 179.176 176.519 0.033 0.000 1.231 135 W CA 1.098 58.467 57.345 0.039 0.000 1.248 135 W CB -0.071 29.427 29.460 0.065 0.000 1.117 135 W HN 0.387 nan 8.180 nan 0.000 0.568 136 A N 0.266 123.225 122.820 0.232 0.000 1.969 136 A HA -0.170 4.147 4.320 -0.005 0.000 0.218 136 A C 1.926 179.556 177.584 0.078 0.000 1.169 136 A CA 1.396 53.525 52.037 0.153 0.000 0.635 136 A CB -0.450 18.622 19.000 0.120 0.000 0.810 136 A HN 0.259 nan 8.150 nan 0.000 0.445 137 K N -0.934 119.481 120.400 0.025 0.000 2.103 137 K HA -0.051 4.266 4.320 -0.005 0.000 0.204 137 K C 1.874 178.429 176.600 -0.076 0.000 1.052 137 K CA 1.150 57.418 56.287 -0.033 0.000 0.945 137 K CB -0.296 32.166 32.500 -0.062 0.000 0.722 137 K HN 0.409 nan 8.250 nan 0.000 0.443 138 L N 1.090 122.254 121.223 -0.099 0.000 2.056 138 L HA -0.127 4.210 4.340 -0.005 0.000 0.207 138 L C 1.991 178.796 176.870 -0.107 0.000 1.078 138 L CA 1.442 56.182 54.840 -0.167 0.000 0.749 138 L CB -0.336 41.583 42.059 -0.235 0.000 0.901 138 L HN -0.146 nan 8.230 nan 0.000 0.433 139 V N 0.263 120.199 119.914 0.037 0.000 2.490 139 V HA -0.278 3.839 4.120 -0.005 0.000 0.250 139 V C 2.800 178.921 176.094 0.044 0.000 1.061 139 V CA 1.486 63.853 62.300 0.113 0.000 1.064 139 V CB -1.376 30.582 31.823 0.225 0.000 0.670 139 V HN 0.611 nan 8.190 nan 0.000 0.461 140 A N -0.239 122.585 122.820 0.007 0.000 2.019 140 A HA -0.136 4.181 4.320 -0.005 0.000 0.219 140 A C 2.356 179.887 177.584 -0.088 0.000 1.164 140 A CA 1.871 53.897 52.037 -0.019 0.000 0.644 140 A CB -0.514 18.476 19.000 -0.017 0.000 0.805 140 A HN 0.374 nan 8.150 nan 0.000 0.449 141 V N -0.528 119.296 119.914 -0.150 0.000 2.358 141 V HA -0.205 3.912 4.120 -0.005 0.000 0.246 141 V C 2.534 178.469 176.094 -0.264 0.000 1.047 141 V CA 1.906 64.072 62.300 -0.223 0.000 1.035 141 V CB -0.743 30.894 31.823 -0.310 0.000 0.658 141 V HN 0.376 nan 8.190 nan 0.000 0.452 142 V N -0.377 119.355 119.914 -0.303 0.000 2.358 142 V HA -0.300 3.817 4.120 -0.005 0.000 0.246 142 V C 2.468 178.364 176.094 -0.331 0.000 1.047 142 V CA 1.933 64.008 62.300 -0.374 0.000 1.035 142 V CB -0.754 30.789 31.823 -0.467 0.000 0.658 142 V HN 0.566 nan 8.190 nan 0.000 0.452 143 Q N 0.011 119.682 119.800 -0.216 0.000 2.096 143 Q HA -0.196 4.141 4.340 -0.005 0.000 0.204 143 Q C 2.359 178.295 176.000 -0.107 0.000 0.982 143 Q CA 1.787 57.513 55.803 -0.129 0.000 0.850 143 Q CB -0.440 28.293 28.738 -0.007 0.000 0.901 143 Q HN 0.673 nan 8.270 nan 0.000 0.422 144 A N 0.592 123.349 122.820 -0.106 0.000 2.125 144 A HA -0.032 4.285 4.320 -0.005 0.000 0.219 144 A C 2.039 179.569 177.584 -0.090 0.000 1.156 144 A CA 1.416 53.403 52.037 -0.083 0.000 0.671 144 A CB -0.344 18.605 19.000 -0.086 0.000 0.794 144 A HN 0.377 nan 8.150 nan 0.000 0.459 145 A N -1.087 121.657 122.820 -0.127 0.000 2.195 145 A HA 0.509 4.826 4.320 -0.005 0.000 0.210 145 A C 0.974 178.500 177.584 -0.097 0.000 1.165 145 A CA -0.147 51.823 52.037 -0.111 0.000 0.806 145 A CB -0.122 18.797 19.000 -0.134 0.000 0.847 145 A HN 0.413 nan 8.150 nan 0.000 0.482 146 L N 0.000 121.156 121.223 -0.112 0.000 2.949 146 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 146 L CA 0.000 54.788 54.840 -0.087 0.000 0.813 146 L CB 0.000 41.991 42.059 -0.113 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502