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 1nwi_1_D 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 0.000 174.580 174.600 -0.034 0.000 1.055 2 S CA 0.000 58.215 58.200 0.026 0.000 1.107 2 S CB 0.000 63.258 63.200 0.097 0.000 0.593 3 V N 5.078 124.910 119.914 -0.137 0.000 2.407 3 V HA -0.141 3.979 4.120 0.001 0.000 0.248 3 V C 1.839 177.767 176.094 -0.277 0.000 1.055 3 V CA 1.961 64.095 62.300 -0.277 0.000 1.049 3 V CB -1.208 30.342 31.823 -0.454 0.000 0.662 3 V HN 0.923 nan 8.190 nan 0.000 0.455 4 Y N 0.783 121.050 120.300 -0.055 0.000 2.224 4 Y HA -0.177 4.374 4.550 0.001 0.000 0.289 4 Y C 2.526 178.396 175.900 -0.049 0.000 1.146 4 Y CA 1.539 59.610 58.100 -0.050 0.000 1.182 4 Y CB -0.550 37.887 38.460 -0.038 0.000 0.983 4 Y HN 0.301 nan 8.280 nan 0.000 0.524 5 D N -0.537 119.918 120.400 0.093 0.000 2.162 5 D HA -0.059 4.582 4.640 0.001 0.000 0.203 5 D C 2.263 178.556 176.300 -0.011 0.000 0.967 5 D CA 1.175 55.197 54.000 0.036 0.000 0.840 5 D CB -0.304 40.514 40.800 0.029 0.000 0.972 5 D HN 0.338 nan 8.370 nan 0.000 0.482 6 A N 1.359 124.153 122.820 -0.043 0.000 1.930 6 A HA -0.024 4.297 4.320 0.001 0.000 0.217 6 A C 2.316 179.846 177.584 -0.089 0.000 1.175 6 A CA 1.859 53.853 52.037 -0.072 0.000 0.627 6 A CB -0.529 18.411 19.000 -0.100 0.000 0.815 6 A HN 0.220 nan 8.150 nan 0.000 0.443 7 A N -0.244 122.515 122.820 -0.100 0.000 2.019 7 A HA 0.215 4.535 4.320 0.001 0.000 0.219 7 A C 2.322 179.864 177.584 -0.070 0.000 1.164 7 A CA 1.709 53.681 52.037 -0.107 0.000 0.644 7 A CB -0.744 18.191 19.000 -0.110 0.000 0.805 7 A HN 1.039 nan 8.150 nan 0.000 0.449 8 A N -1.233 121.563 122.820 -0.041 0.000 2.168 8 A HA -0.073 4.247 4.320 0.001 0.000 0.215 8 A C 1.959 179.520 177.584 -0.039 0.000 1.152 8 A CA 1.081 53.100 52.037 -0.029 0.000 0.716 8 A CB -0.297 18.698 19.000 -0.009 0.000 0.794 8 A HN 0.504 nan 8.150 nan 0.000 0.465 9 Q N -0.267 119.504 119.800 -0.050 0.000 2.297 9 Q HA 0.030 4.370 4.340 0.001 0.000 0.204 9 Q C 0.313 176.275 176.000 -0.063 0.000 0.962 9 Q CA 0.487 56.259 55.803 -0.051 0.000 0.879 9 Q CB -0.267 28.438 28.738 -0.054 0.000 0.947 9 Q HN 0.642 nan 8.270 nan 0.000 0.462 10 L N 3.271 124.447 121.223 -0.078 0.000 2.451 10 L HA 0.047 4.388 4.340 0.001 0.000 0.272 10 L C 0.837 177.664 176.870 -0.071 0.000 1.258 10 L CA -0.304 54.481 54.840 -0.091 0.000 1.132 10 L CB -0.767 41.222 42.059 -0.118 0.000 1.361 10 L HN 0.066 nan 8.230 nan 0.000 0.438 11 T N -1.611 112.907 114.554 -0.061 0.000 2.754 11 T HA 0.331 4.681 4.350 0.001 0.000 0.286 11 T C 1.480 176.152 174.700 -0.047 0.000 0.997 11 T CA -0.102 61.970 62.100 -0.047 0.000 0.982 11 T CB 1.622 70.466 68.868 -0.039 0.000 1.027 11 T HN 0.426 nan 8.240 nan 0.000 0.529 12 A N 0.610 123.409 122.820 -0.035 0.000 1.917 12 A HA -0.147 4.174 4.320 0.001 0.000 0.219 12 A C 2.117 179.684 177.584 -0.027 0.000 1.182 12 A CA 1.930 53.950 52.037 -0.028 0.000 0.633 12 A CB -1.102 17.887 19.000 -0.019 0.000 0.819 12 A HN 0.938 nan 8.150 nan 0.000 0.448 13 D N -0.424 119.958 120.400 -0.029 0.000 2.117 13 D HA -0.085 4.556 4.640 0.001 0.000 0.198 13 D C 2.118 178.393 176.300 -0.041 0.000 0.982 13 D CA 1.502 55.484 54.000 -0.029 0.000 0.828 13 D CB -0.253 40.527 40.800 -0.033 0.000 0.967 13 D HN 0.248 nan 8.370 nan 0.000 0.464 14 V N 1.605 121.485 119.914 -0.058 0.000 2.343 14 V HA -0.224 3.896 4.120 0.001 0.000 0.247 14 V C 2.359 178.394 176.094 -0.098 0.000 1.051 14 V CA 1.495 63.746 62.300 -0.082 0.000 1.036 14 V CB -0.348 31.419 31.823 -0.095 0.000 0.654 14 V HN 0.160 nan 8.190 nan 0.000 0.451 15 K N -0.001 120.347 120.400 -0.087 0.000 2.097 15 K HA -0.192 4.129 4.320 0.001 0.000 0.206 15 K C 2.282 178.852 176.600 -0.050 0.000 1.049 15 K CA 1.205 57.435 56.287 -0.094 0.000 0.933 15 K CB -0.183 32.272 32.500 -0.075 0.000 0.717 15 K HN 0.338 nan 8.250 nan 0.000 0.442 16 K N 1.096 121.489 120.400 -0.013 0.000 2.103 16 K HA -0.142 4.178 4.320 0.001 0.000 0.204 16 K C 1.263 177.919 176.600 0.092 0.000 1.052 16 K CA 1.386 57.694 56.287 0.035 0.000 0.945 16 K CB 0.149 32.673 32.500 0.040 0.000 0.722 16 K HN 0.067 nan 8.250 nan 0.000 0.443 17 D N 0.943 121.397 120.400 0.090 0.000 2.183 17 D HA -0.115 4.525 4.640 0.001 0.000 0.203 17 D C 1.985 178.431 176.300 0.244 0.000 0.969 17 D CA 0.740 54.886 54.000 0.243 0.000 0.842 17 D CB 0.023 40.875 40.800 0.087 0.000 0.957 17 D HN 0.227 nan 8.370 nan 0.000 0.484 18 L N 0.440 121.661 121.223 -0.004 0.000 2.056 18 L HA -0.099 4.242 4.340 0.001 0.000 0.207 18 L C 2.625 179.514 176.870 0.033 0.000 1.078 18 L CA 0.998 55.720 54.840 -0.197 0.000 0.749 18 L CB -0.157 41.614 42.059 -0.481 0.000 0.901 18 L HN -0.079 nan 8.230 nan 0.000 0.433 19 R N -0.139 120.396 120.500 0.057 0.000 2.066 19 R HA -0.130 4.211 4.340 0.001 0.000 0.232 19 R C 1.943 178.350 176.300 0.179 0.000 1.131 19 R CA 1.445 57.625 56.100 0.133 0.000 0.955 19 R CB -0.386 29.964 30.300 0.084 0.000 0.851 19 R HN 0.353 nan 8.270 nan 0.000 0.432 20 D N 0.438 120.938 120.400 0.167 0.000 2.123 20 D HA -0.135 4.506 4.640 0.001 0.000 0.196 20 D C 2.046 178.380 176.300 0.058 0.000 0.992 20 D CA 1.946 56.043 54.000 0.162 0.000 0.833 20 D CB -0.176 40.775 40.800 0.252 0.000 0.954 20 D HN 0.248 nan 8.370 nan 0.000 0.455 21 S N -0.403 115.280 115.700 -0.029 0.000 2.414 21 S HA -0.120 4.351 4.470 0.001 0.000 0.227 21 S C 1.977 176.462 174.600 -0.192 0.000 1.022 21 S CA 0.117 58.002 58.200 -0.525 0.000 0.958 21 S CB -0.856 62.083 63.200 -0.435 0.000 0.797 21 S HN 0.501 nan 8.310 nan 0.000 0.493 22 W N 2.507 123.808 121.300 0.001 0.000 2.425 22 W HA 0.076 4.736 4.660 0.001 0.000 0.277 22 W C 1.825 178.323 176.519 -0.035 0.000 1.231 22 W CA 0.945 58.329 57.345 0.064 0.000 1.248 22 W CB -0.116 29.446 29.460 0.169 0.000 1.117 22 W HN 0.338 nan 8.180 nan 0.000 0.568 23 K N 0.176 120.523 120.400 -0.088 0.000 2.209 23 K HA -0.159 4.162 4.320 0.001 0.000 0.204 23 K C 1.715 178.165 176.600 -0.251 0.000 1.048 23 K CA 1.426 57.618 56.287 -0.159 0.000 0.940 23 K CB -0.013 32.475 32.500 -0.020 0.000 0.729 23 K HN 0.056 nan 8.250 nan 0.000 0.451 24 V N 1.311 121.071 119.914 -0.257 0.000 2.436 24 V HA -0.143 3.978 4.120 0.001 0.000 0.240 24 V C 2.047 177.941 176.094 -0.334 0.000 1.040 24 V CA 1.299 63.463 62.300 -0.226 0.000 1.052 24 V CB -0.251 31.513 31.823 -0.099 0.000 0.707 24 V HN 0.363 nan 8.190 nan 0.000 0.469 25 I N -0.312 119.996 120.570 -0.438 0.000 2.676 25 I HA 0.088 4.258 4.170 0.001 0.000 0.259 25 I C 2.038 177.738 176.117 -0.696 0.000 1.194 25 I CA 1.698 62.723 61.300 -0.460 0.000 1.473 25 I CB -0.768 36.986 38.000 -0.410 0.000 1.096 25 I HN 0.230 nan 8.210 nan 0.000 0.443 26 G N 1.204 109.318 108.800 -1.143 0.000 2.813 26 G HA2 -0.098 3.862 3.960 0.001 0.000 0.209 26 G HA3 -0.098 3.862 3.960 0.001 0.000 0.209 26 G C 1.667 176.094 174.900 -0.787 0.000 1.150 26 G CA 0.615 44.747 45.100 -1.613 0.000 0.785 26 G HN 0.571 nan 8.290 nan 0.000 0.535 27 S N -0.473 114.911 115.700 -0.527 0.000 2.453 27 S HA -0.024 4.446 4.470 0.001 0.000 0.231 27 S C 0.718 175.176 174.600 -0.237 0.000 1.005 27 S CA 0.880 58.895 58.200 -0.308 0.000 0.949 27 S CB 0.219 63.286 63.200 -0.221 0.000 0.774 27 S HN 0.199 nan 8.310 nan 0.000 0.510 28 D N 0.618 120.862 120.400 -0.260 0.000 2.400 28 D HA 0.362 5.003 4.640 0.001 0.000 0.272 28 D C 0.578 176.757 176.300 -0.201 0.000 1.220 28 D CA -0.445 53.445 54.000 -0.184 0.000 0.897 28 D CB 0.704 41.418 40.800 -0.142 0.000 1.134 28 D HN 0.068 nan 8.370 nan 0.000 0.507 29 K N 1.214 121.492 120.400 -0.204 0.000 2.097 29 K HA -0.141 4.179 4.320 0.001 0.000 0.206 29 K C 1.710 178.244 176.600 -0.110 0.000 1.049 29 K CA 0.828 56.999 56.287 -0.193 0.000 0.933 29 K CB 0.349 32.700 32.500 -0.247 0.000 0.717 29 K HN 0.199 nan 8.250 nan 0.000 0.442 30 K N 0.597 120.957 120.400 -0.068 0.000 2.025 30 K HA -0.107 4.213 4.320 0.001 0.000 0.207 30 K C 2.200 178.769 176.600 -0.051 0.000 1.049 30 K CA 1.455 57.721 56.287 -0.035 0.000 0.933 30 K CB -0.242 32.252 32.500 -0.011 0.000 0.714 30 K HN 0.197 nan 8.250 nan 0.000 0.438 31 G N 1.122 109.882 108.800 -0.067 0.000 2.453 31 G HA2 -0.253 3.707 3.960 0.001 0.000 0.215 31 G HA3 -0.253 3.707 3.960 0.001 0.000 0.215 31 G C 1.296 176.144 174.900 -0.086 0.000 1.201 31 G CA 0.870 45.929 45.100 -0.069 0.000 0.784 31 G HN 0.310 nan 8.290 nan 0.000 0.545 32 N N 1.198 119.828 118.700 -0.117 0.000 2.396 32 N HA -0.054 4.686 4.740 0.001 0.000 0.180 32 N C 2.302 177.738 175.510 -0.124 0.000 1.028 32 N CA 1.023 53.992 53.050 -0.134 0.000 0.893 32 N CB -0.368 38.010 38.487 -0.181 0.000 0.967 32 N HN 0.337 nan 8.380 nan 0.000 0.440 33 G N 1.011 109.746 108.800 -0.108 0.000 2.404 33 G HA2 -0.152 3.809 3.960 0.001 0.000 0.215 33 G HA3 -0.152 3.809 3.960 0.001 0.000 0.215 33 G C 1.671 176.516 174.900 -0.091 0.000 1.174 33 G CA 0.513 45.555 45.100 -0.096 0.000 0.780 33 G HN 0.167 nan 8.290 nan 0.000 0.537 34 V N 1.491 121.365 119.914 -0.066 0.000 2.515 34 V HA -0.061 4.059 4.120 0.001 0.000 0.250 34 V C 3.270 179.321 176.094 -0.072 0.000 1.058 34 V CA 1.778 64.048 62.300 -0.049 0.000 1.064 34 V CB -0.631 31.179 31.823 -0.021 0.000 0.675 34 V HN 0.468 nan 8.190 nan 0.000 0.461 35 A N -0.163 122.607 122.820 -0.082 0.000 1.902 35 A HA -0.136 4.185 4.320 0.001 0.000 0.217 35 A C 2.231 179.743 177.584 -0.120 0.000 1.181 35 A CA 1.641 53.626 52.037 -0.088 0.000 0.623 35 A CB -0.466 18.482 19.000 -0.088 0.000 0.818 35 A HN 0.482 nan 8.150 nan 0.000 0.443 36 L N -1.116 120.021 121.223 -0.144 0.000 1.994 36 L HA -0.219 4.121 4.340 0.001 0.000 0.208 36 L C 2.885 179.606 176.870 -0.248 0.000 1.071 36 L CA 1.300 56.034 54.840 -0.178 0.000 0.745 36 L CB -0.463 41.492 42.059 -0.174 0.000 0.892 36 L HN 0.333 nan 8.230 nan 0.000 0.431 37 M N -0.405 119.023 119.600 -0.286 0.000 2.086 37 M HA -0.156 4.325 4.480 0.001 0.000 0.261 37 M C 2.585 178.507 176.300 -0.630 0.000 1.067 37 M CA 2.404 57.381 55.300 -0.539 0.000 1.116 37 M CB -1.675 30.698 32.600 -0.378 0.000 1.348 37 M HN 0.450 nan 8.290 nan 0.000 0.407 38 T N -2.776 111.635 114.554 -0.238 0.000 2.833 38 T HA -0.096 4.255 4.350 0.001 0.000 0.269 38 T C 1.761 176.416 174.700 -0.074 0.000 1.054 38 T CA 1.923 63.991 62.100 -0.053 0.000 1.135 38 T CB -0.889 67.983 68.868 0.008 0.000 0.869 38 T HN 0.295 nan 8.240 nan 0.000 0.466 39 T N 2.031 116.507 114.554 -0.129 0.000 2.904 39 T HA 0.115 4.465 4.350 0.001 0.000 0.267 39 T C 1.751 176.385 174.700 -0.110 0.000 1.059 39 T CA 0.971 63.016 62.100 -0.092 0.000 1.137 39 T CB -0.413 68.399 68.868 -0.094 0.000 0.879 39 T HN 0.261 nan 8.240 nan 0.000 0.467 40 L N 0.619 121.700 121.223 -0.236 0.000 2.027 40 L HA 0.061 4.401 4.340 0.001 0.000 0.206 40 L C 1.770 178.586 176.870 -0.090 0.000 1.074 40 L CA 1.807 56.508 54.840 -0.231 0.000 0.745 40 L CB -0.799 41.008 42.059 -0.419 0.000 0.898 40 L HN 0.118 nan 8.230 nan 0.000 0.433 41 F N 0.051 119.986 119.950 -0.025 0.000 2.293 41 F HA 0.021 4.549 4.527 0.001 0.000 0.300 41 F C 2.499 178.300 175.800 0.002 0.000 1.086 41 F CA 0.682 58.677 58.000 -0.008 0.000 1.375 41 F CB -1.611 37.366 39.000 -0.039 0.000 1.045 41 F HN 0.214 nan 8.300 nan 0.000 0.516 42 A N -0.117 122.795 122.820 0.153 0.000 1.898 42 A HA -0.095 4.226 4.320 0.001 0.000 0.214 42 A C 1.881 179.504 177.584 0.065 0.000 1.183 42 A CA 1.710 53.801 52.037 0.090 0.000 0.622 42 A CB -0.585 18.446 19.000 0.051 0.000 0.824 42 A HN 0.211 nan 8.150 nan 0.000 0.444 43 D N -0.372 120.056 120.400 0.047 0.000 2.271 43 D HA 0.019 4.660 4.640 0.001 0.000 0.206 43 D C -0.244 176.091 176.300 0.057 0.000 0.967 43 D CA 0.753 54.776 54.000 0.039 0.000 0.867 43 D CB -0.180 40.631 40.800 0.017 0.000 0.960 43 D HN 0.427 nan 8.370 nan 0.000 0.509 44 N N 0.384 119.134 118.700 0.084 0.000 2.765 44 N HA 0.132 4.873 4.740 0.001 0.000 0.277 44 N C 0.454 176.060 175.510 0.161 0.000 1.750 44 N CA -0.092 53.024 53.050 0.110 0.000 0.827 44 N CB 1.225 39.779 38.487 0.112 0.000 1.200 44 N HN -0.126 nan 8.380 nan 0.000 0.494 45 Q N 0.736 120.614 119.800 0.130 0.000 2.308 45 Q HA -0.207 4.134 4.340 0.001 0.000 0.209 45 Q C 1.708 177.778 176.000 0.116 0.000 0.985 45 Q CA 1.164 57.043 55.803 0.126 0.000 0.881 45 Q CB 0.222 29.004 28.738 0.073 0.000 0.917 45 Q HN 0.575 nan 8.270 nan 0.000 0.443 46 E N -0.405 119.861 120.200 0.110 0.000 2.338 46 E HA -0.149 4.201 4.350 0.001 0.000 0.197 46 E C 1.438 178.111 176.600 0.122 0.000 1.007 46 E CA 1.586 58.036 56.400 0.083 0.000 0.849 46 E CB -0.235 29.508 29.700 0.072 0.000 0.774 46 E HN 0.395 nan 8.360 nan 0.000 0.506 47 T N -0.949 113.758 114.554 0.255 0.000 3.067 47 T HA 0.114 4.464 4.350 0.001 0.000 0.261 47 T C 2.110 177.120 174.700 0.517 0.000 1.110 47 T CA 0.267 62.638 62.100 0.452 0.000 1.113 47 T CB -0.502 68.691 68.868 0.542 0.000 0.917 47 T HN 0.133 nan 8.240 nan 0.000 0.499 48 I N 1.883 122.644 120.570 0.318 0.000 2.423 48 I HA -0.077 4.094 4.170 0.001 0.000 0.254 48 I C 2.867 179.041 176.117 0.095 0.000 1.151 48 I CA 1.193 62.560 61.300 0.113 0.000 1.421 48 I CB -0.771 37.155 38.000 -0.124 0.000 1.079 48 I HN 0.439 nan 8.210 nan 0.000 0.431 49 G N 0.162 108.959 108.800 -0.004 0.000 2.432 49 G HA2 -0.256 3.705 3.960 0.001 0.000 0.219 49 G HA3 -0.256 3.705 3.960 0.001 0.000 0.219 49 G C 1.345 176.138 174.900 -0.177 0.000 1.135 49 G CA 0.520 45.534 45.100 -0.144 0.000 0.767 49 G HN 0.331 nan 8.290 nan 0.000 0.550 50 Y N -0.558 119.706 120.300 -0.060 0.000 2.439 50 Y HA 0.202 4.752 4.550 0.001 0.000 0.292 50 Y C 1.081 176.699 175.900 -0.470 0.000 1.130 50 Y CA 0.081 57.999 58.100 -0.304 0.000 1.254 50 Y CB -0.055 38.115 38.460 -0.482 0.000 1.000 50 Y HN 0.183 nan 8.280 nan 0.000 0.554 51 F N -0.481 119.527 119.950 0.096 0.000 2.925 51 F HA 0.263 4.791 4.527 0.001 0.000 0.302 51 F C 1.298 177.057 175.800 -0.070 0.000 1.189 51 F CA -0.693 57.306 58.000 -0.001 0.000 1.346 51 F CB -0.131 38.873 39.000 0.007 0.000 0.954 51 F HN -0.147 nan 8.300 nan 0.000 0.506 52 K N 0.422 120.848 120.400 0.044 0.000 2.103 52 K HA -0.188 4.132 4.320 0.001 0.000 0.207 52 K C 2.216 178.821 176.600 0.008 0.000 1.048 52 K CA 1.075 57.363 56.287 0.002 0.000 0.930 52 K CB -0.096 32.390 32.500 -0.024 0.000 0.716 52 K HN 0.276 nan 8.250 nan 0.000 0.444 53 R N 1.420 121.929 120.500 0.016 0.000 2.200 53 R HA -0.099 4.241 4.340 0.001 0.000 0.234 53 R C 1.872 178.189 176.300 0.028 0.000 1.127 53 R CA 0.934 57.044 56.100 0.016 0.000 0.989 53 R CB -0.146 30.161 30.300 0.012 0.000 0.869 53 R HN 0.206 nan 8.270 nan 0.000 0.459 54 L N -0.235 121.017 121.223 0.048 0.000 2.478 54 L HA 0.106 4.446 4.340 0.001 0.000 0.223 54 L C 1.392 178.267 176.870 0.009 0.000 1.140 54 L CA 0.497 55.363 54.840 0.043 0.000 0.842 54 L CB -0.525 41.572 42.059 0.063 0.000 0.953 54 L HN 0.517 nan 8.230 nan 0.000 0.452 55 G N 0.938 109.734 108.800 -0.008 0.000 2.512 55 G HA2 -0.349 3.611 3.960 0.001 0.000 0.240 55 G HA3 -0.349 3.611 3.960 0.001 0.000 0.240 55 G C -0.117 174.751 174.900 -0.053 0.000 1.246 55 G CA 0.006 45.092 45.100 -0.024 0.000 0.919 55 G HN 0.352 nan 8.290 nan 0.000 0.577 56 N N 1.003 119.675 118.700 -0.046 0.000 2.421 56 N HA 0.303 5.043 4.740 0.001 0.000 0.260 56 N C 1.688 177.155 175.510 -0.072 0.000 1.173 56 N CA 0.826 53.839 53.050 -0.062 0.000 0.960 56 N CB 0.858 39.321 38.487 -0.039 0.000 1.273 56 N HN 1.458 nan 8.380 nan 0.000 0.497 57 V N 1.269 121.099 119.914 -0.140 0.000 3.305 57 V HA -0.079 4.041 4.120 0.001 0.000 0.269 57 V C 1.669 177.731 176.094 -0.054 0.000 1.157 57 V CA 1.454 63.666 62.300 -0.146 0.000 1.157 57 V CB -1.110 30.426 31.823 -0.477 0.000 0.772 57 V HN 0.629 nan 8.190 nan 0.000 0.498 58 S N -0.116 115.552 115.700 -0.052 0.000 2.522 58 S HA -0.097 4.374 4.470 0.001 0.000 0.227 58 S C 1.738 176.341 174.600 0.005 0.000 0.986 58 S CA 0.941 59.134 58.200 -0.011 0.000 0.929 58 S CB -0.489 62.700 63.200 -0.019 0.000 0.769 58 S HN 0.733 nan 8.310 nan 0.000 0.529 59 Q N 1.100 120.901 119.800 0.001 0.000 2.472 59 Q HA 0.230 4.570 4.340 0.001 0.000 0.208 59 Q C 1.734 177.746 176.000 0.019 0.000 0.958 59 Q CA 0.219 56.027 55.803 0.008 0.000 0.932 59 Q CB -0.461 28.280 28.738 0.004 0.000 1.007 59 Q HN 0.724 nan 8.270 nan 0.000 0.508 60 G N 1.741 110.562 108.800 0.034 0.000 2.651 60 G HA2 -0.481 3.479 3.960 0.001 0.000 0.315 60 G HA3 -0.481 3.479 3.960 0.001 0.000 0.315 60 G C 0.715 175.637 174.900 0.036 0.000 1.258 60 G CA 0.781 45.908 45.100 0.044 0.000 1.002 60 G HN 0.348 nan 8.290 nan 0.000 0.551 61 M N 1.265 120.880 119.600 0.024 0.000 2.144 61 M HA 0.116 4.597 4.480 0.001 0.000 0.260 61 M C 2.784 179.096 176.300 0.021 0.000 1.067 61 M CA 2.960 58.272 55.300 0.020 0.000 1.095 61 M CB -0.791 31.815 32.600 0.010 0.000 1.365 61 M HN 1.253 nan 8.290 nan 0.000 0.406 62 A N -0.304 122.526 122.820 0.018 0.000 2.121 62 A HA -0.085 4.235 4.320 0.001 0.000 0.218 62 A C 1.207 178.802 177.584 0.019 0.000 1.154 62 A CA 0.866 52.912 52.037 0.015 0.000 0.679 62 A CB -0.983 18.023 19.000 0.011 0.000 0.795 62 A HN 0.597 nan 8.150 nan 0.000 0.458 63 N N 0.814 119.529 118.700 0.025 0.000 2.406 63 N HA 0.034 4.775 4.740 0.001 0.000 0.251 63 N C -0.302 175.232 175.510 0.039 0.000 1.069 63 N CA -0.146 52.920 53.050 0.028 0.000 0.947 63 N CB 0.566 39.070 38.487 0.028 0.000 1.111 63 N HN 0.190 nan 8.380 nan 0.000 0.497 64 D N 3.662 124.084 120.400 0.035 0.000 2.092 64 D HA -0.187 4.453 4.640 0.001 0.000 0.193 64 D C 1.213 177.549 176.300 0.059 0.000 0.994 64 D CA 1.548 55.574 54.000 0.042 0.000 0.828 64 D CB 0.330 41.151 40.800 0.034 0.000 0.963 64 D HN 0.605 nan 8.370 nan 0.000 0.450 65 K N 0.101 120.537 120.400 0.060 0.000 2.103 65 K HA -0.156 4.164 4.320 0.001 0.000 0.207 65 K C 2.110 178.781 176.600 0.119 0.000 1.048 65 K CA 0.552 56.888 56.287 0.081 0.000 0.930 65 K CB -0.188 32.350 32.500 0.063 0.000 0.716 65 K HN 0.044 nan 8.250 nan 0.000 0.444 66 L N 1.236 122.521 121.223 0.104 0.000 2.109 66 L HA -0.084 4.257 4.340 0.001 0.000 0.207 66 L C 2.287 179.242 176.870 0.142 0.000 1.086 66 L CA 1.528 56.452 54.840 0.139 0.000 0.760 66 L CB -0.324 41.801 42.059 0.111 0.000 0.910 66 L HN -0.001 nan 8.230 nan 0.000 0.437 67 R N -0.829 119.728 120.500 0.096 0.000 2.092 67 R HA -0.083 4.257 4.340 0.001 0.000 0.231 67 R C 2.131 178.483 176.300 0.087 0.000 1.119 67 R CA 1.203 57.348 56.100 0.074 0.000 0.970 67 R CB -0.587 29.744 30.300 0.052 0.000 0.864 67 R HN 0.535 nan 8.270 nan 0.000 0.440 68 G N -0.779 108.084 108.800 0.105 0.000 2.402 68 G HA2 -0.319 3.642 3.960 0.001 0.000 0.216 68 G HA3 -0.319 3.642 3.960 0.001 0.000 0.216 68 G C 1.229 176.215 174.900 0.143 0.000 1.162 68 G CA 1.117 46.283 45.100 0.110 0.000 0.777 68 G HN 0.466 nan 8.290 nan 0.000 0.539 69 H N 0.981 120.107 119.070 0.092 0.000 2.357 69 H HA 0.022 4.579 4.556 0.001 0.000 0.301 69 H C 2.717 178.108 175.328 0.106 0.000 1.082 69 H CA 1.908 58.026 56.048 0.117 0.000 1.342 69 H CB -0.110 29.736 29.762 0.140 0.000 1.389 69 H HN 0.262 nan 8.280 nan 0.000 0.511 70 S N 0.047 115.745 115.700 -0.003 0.000 2.359 70 S HA -0.133 4.337 4.470 0.001 0.000 0.224 70 S C 2.283 176.847 174.600 -0.060 0.000 1.035 70 S CA 1.495 59.648 58.200 -0.078 0.000 1.018 70 S CB -0.255 62.942 63.200 -0.005 0.000 0.876 70 S HN 0.422 nan 8.310 nan 0.000 0.448 71 I N 1.337 121.917 120.570 0.017 0.000 2.252 71 I HA -0.157 4.013 4.170 0.001 0.000 0.245 71 I C 2.398 178.619 176.117 0.173 0.000 1.102 71 I CA 1.149 62.498 61.300 0.082 0.000 1.385 71 I CB -0.845 37.233 38.000 0.130 0.000 1.064 71 I HN 0.267 nan 8.210 nan 0.000 0.414 72 T N 1.472 116.105 114.554 0.133 0.000 2.867 72 T HA -0.150 4.200 4.350 0.001 0.000 0.268 72 T C 1.951 176.724 174.700 0.121 0.000 1.057 72 T CA 1.014 63.218 62.100 0.173 0.000 1.136 72 T CB -0.289 68.642 68.868 0.105 0.000 0.874 72 T HN 0.333 nan 8.240 nan 0.000 0.466 73 L N 0.488 121.692 121.223 -0.031 0.000 2.046 73 L HA -0.085 4.256 4.340 0.001 0.000 0.208 73 L C 2.213 179.085 176.870 0.004 0.000 1.077 73 L CA 1.349 56.167 54.840 -0.036 0.000 0.747 73 L CB -0.331 41.627 42.059 -0.169 0.000 0.896 73 L HN 0.173 nan 8.230 nan 0.000 0.432 74 M N -1.289 118.305 119.600 -0.009 0.000 2.358 74 M HA -0.193 4.287 4.480 0.001 0.000 0.264 74 M C 1.976 178.228 176.300 -0.079 0.000 1.064 74 M CA 1.497 56.794 55.300 -0.006 0.000 1.093 74 M CB -1.114 31.442 32.600 -0.073 0.000 1.401 74 M HN 0.317 nan 8.290 nan 0.000 0.440 75 Y N -0.008 120.310 120.300 0.030 0.000 2.519 75 Y HA 0.092 4.643 4.550 0.001 0.000 0.287 75 Y C 2.455 178.266 175.900 -0.148 0.000 1.128 75 Y CA 0.925 59.021 58.100 -0.007 0.000 1.282 75 Y CB -0.570 37.892 38.460 0.004 0.000 1.027 75 Y HN 0.239 nan 8.280 nan 0.000 0.551 76 A N -0.227 122.532 122.820 -0.102 0.000 1.898 76 A HA -0.063 4.258 4.320 0.001 0.000 0.214 76 A C 2.114 179.157 177.584 -0.902 0.000 1.183 76 A CA 1.038 52.813 52.037 -0.437 0.000 0.622 76 A CB -0.811 18.035 19.000 -0.256 0.000 0.824 76 A HN 0.422 nan 8.150 nan 0.000 0.444 77 L N -0.867 120.025 121.223 -0.551 0.000 2.093 77 L HA -0.213 4.127 4.340 0.001 0.000 0.208 77 L C 2.832 179.245 176.870 -0.762 0.000 1.085 77 L CA 1.657 56.165 54.840 -0.553 0.000 0.755 77 L CB -0.489 41.366 42.059 -0.339 0.000 0.904 77 L HN 0.479 nan 8.230 nan 0.000 0.435 78 Q N 0.883 120.337 119.800 -0.577 0.000 2.096 78 Q HA -0.257 4.083 4.340 0.001 0.000 0.204 78 Q C 1.800 177.621 176.000 -0.297 0.000 0.982 78 Q CA 2.271 57.855 55.803 -0.365 0.000 0.850 78 Q CB -0.363 28.411 28.738 0.060 0.000 0.901 78 Q HN 0.487 nan 8.270 nan 0.000 0.422 79 N N -1.675 116.843 118.700 -0.304 0.000 2.043 79 N HA -0.169 4.572 4.740 0.001 0.000 0.193 79 N C 1.368 176.774 175.510 -0.174 0.000 1.037 79 N CA 1.305 54.214 53.050 -0.235 0.000 0.851 79 N CB -0.162 38.144 38.487 -0.303 0.000 1.027 79 N HN 0.208 nan 8.380 nan 0.000 0.422 80 F N 1.500 121.304 119.950 -0.244 0.000 2.126 80 F HA -0.151 4.376 4.527 0.001 0.000 0.299 80 F C 2.288 177.911 175.800 -0.295 0.000 1.096 80 F CA 0.530 58.367 58.000 -0.272 0.000 1.255 80 F CB -0.842 37.964 39.000 -0.324 0.000 0.997 80 F HN 0.129 nan 8.300 nan 0.000 0.479 81 I N 0.229 120.664 120.570 -0.224 0.000 2.208 81 I HA -0.258 3.913 4.170 0.001 0.000 0.245 81 I C 1.817 177.844 176.117 -0.151 0.000 1.097 81 I CA 1.523 62.646 61.300 -0.296 0.000 1.363 81 I CB -1.216 36.441 38.000 -0.571 0.000 1.051 81 I HN 0.123 nan 8.210 nan 0.000 0.413 82 D N 0.407 120.741 120.400 -0.110 0.000 2.348 82 D HA -0.118 4.522 4.640 0.001 0.000 0.216 82 D C 1.883 178.167 176.300 -0.027 0.000 0.970 82 D CA 0.662 54.638 54.000 -0.041 0.000 0.889 82 D CB 0.028 40.820 40.800 -0.014 0.000 0.912 82 D HN 0.394 nan 8.370 nan 0.000 0.524 83 Q N -0.163 119.619 119.800 -0.030 0.000 2.319 83 Q HA 0.170 4.510 4.340 0.001 0.000 0.202 83 Q C 2.223 178.200 176.000 -0.039 0.000 0.896 83 Q CA -0.128 55.665 55.803 -0.017 0.000 0.942 83 Q CB 0.307 29.050 28.738 0.009 0.000 1.083 83 Q HN 0.366 nan 8.270 nan 0.000 0.510 84 L N 0.763 121.950 121.223 -0.061 0.000 2.261 84 L HA -0.199 4.141 4.340 0.001 0.000 0.216 84 L C 1.367 178.206 176.870 -0.052 0.000 1.114 84 L CA 1.000 55.795 54.840 -0.076 0.000 0.777 84 L CB -0.201 41.799 42.059 -0.098 0.000 0.910 84 L HN 0.119 nan 8.230 nan 0.000 0.440 85 D N -0.534 119.846 120.400 -0.034 0.000 2.234 85 D HA -0.072 4.568 4.640 0.001 0.000 0.205 85 D C 0.872 177.161 176.300 -0.018 0.000 0.962 85 D CA 0.854 54.840 54.000 -0.022 0.000 0.855 85 D CB 0.039 40.832 40.800 -0.012 0.000 0.951 85 D HN 0.161 nan 8.370 nan 0.000 0.500 86 N N 0.598 119.287 118.700 -0.018 0.000 2.626 86 N HA 0.096 4.837 4.740 0.001 0.000 0.249 86 N C -2.020 173.481 175.510 -0.015 0.000 1.021 86 N CA -1.743 51.300 53.050 -0.011 0.000 0.886 86 N CB 2.161 40.647 38.487 -0.002 0.000 1.149 86 N HN -0.180 nan 8.380 nan 0.000 0.517 87 P HA -0.118 nan 4.420 nan 0.000 0.221 87 P C 0.398 177.697 177.300 -0.002 0.000 1.145 87 P CA 1.056 64.143 63.100 -0.021 0.000 0.795 87 P CB 0.679 32.371 31.700 -0.013 0.000 0.775 88 D N 0.031 120.441 120.400 0.016 0.000 2.149 88 D HA -0.111 4.529 4.640 0.001 0.000 0.201 88 D C 1.494 177.809 176.300 0.026 0.000 0.972 88 D CA 1.003 55.026 54.000 0.038 0.000 0.835 88 D CB -0.227 40.594 40.800 0.035 0.000 0.966 88 D HN 0.195 nan 8.370 nan 0.000 0.476 89 D N 0.492 120.899 120.400 0.012 0.000 2.162 89 D HA -0.074 4.567 4.640 0.001 0.000 0.203 89 D C 2.218 178.522 176.300 0.006 0.000 0.967 89 D CA 0.099 54.107 54.000 0.014 0.000 0.840 89 D CB -0.119 40.689 40.800 0.013 0.000 0.972 89 D HN 0.119 nan 8.370 nan 0.000 0.482 90 L N 0.871 122.083 121.223 -0.018 0.000 2.083 90 L HA -0.132 4.209 4.340 0.001 0.000 0.209 90 L C 2.135 178.952 176.870 -0.089 0.000 1.083 90 L CA 1.313 56.124 54.840 -0.048 0.000 0.752 90 L CB -0.386 41.617 42.059 -0.093 0.000 0.899 90 L HN -0.160 nan 8.230 nan 0.000 0.433 91 V N -0.366 119.493 119.914 -0.090 0.000 2.358 91 V HA -0.317 3.804 4.120 0.001 0.000 0.246 91 V C 2.838 178.876 176.094 -0.094 0.000 1.047 91 V CA 1.636 63.847 62.300 -0.148 0.000 1.035 91 V CB -0.868 30.863 31.823 -0.153 0.000 0.658 91 V HN 0.851 nan 8.190 nan 0.000 0.452 92 C N 0.484 119.772 119.300 -0.019 0.000 2.432 92 C HA -0.013 4.447 4.460 0.001 0.000 0.280 92 C C 2.603 177.616 174.990 0.039 0.000 1.353 92 C CA 0.648 59.675 59.018 0.015 0.000 1.766 92 C CB -1.509 26.253 27.740 0.037 0.000 1.924 92 C HN 0.489 nan 8.230 nan 0.000 0.509 93 V N 0.071 120.018 119.914 0.056 0.000 2.535 93 V HA 0.024 4.145 4.120 0.001 0.000 0.246 93 V C 2.390 178.604 176.094 0.200 0.000 1.045 93 V CA 1.817 64.197 62.300 0.133 0.000 1.058 93 V CB -1.277 30.646 31.823 0.166 0.000 0.689 93 V HN 0.383 nan 8.190 nan 0.000 0.461 94 V N 0.988 120.939 119.914 0.061 0.000 2.358 94 V HA -0.201 3.919 4.120 0.001 0.000 0.246 94 V C 2.803 178.930 176.094 0.055 0.000 1.047 94 V CA 2.481 64.756 62.300 -0.042 0.000 1.035 94 V CB -0.752 30.878 31.823 -0.322 0.000 0.658 94 V HN 0.613 nan 8.190 nan 0.000 0.452 95 E N 0.098 120.296 120.200 -0.003 0.000 2.072 95 E HA -0.269 4.081 4.350 0.001 0.000 0.191 95 E C 2.212 178.848 176.600 0.061 0.000 0.985 95 E CA 1.315 57.714 56.400 -0.003 0.000 0.801 95 E CB -0.142 29.537 29.700 -0.035 0.000 0.750 95 E HN 0.422 nan 8.360 nan 0.000 0.452 96 K N 1.161 121.621 120.400 0.101 0.000 2.097 96 K HA -0.184 4.137 4.320 0.001 0.000 0.206 96 K C 1.751 178.450 176.600 0.166 0.000 1.049 96 K CA 1.115 57.470 56.287 0.114 0.000 0.933 96 K CB -0.518 32.054 32.500 0.120 0.000 0.717 96 K HN 0.096 nan 8.250 nan 0.000 0.442 97 F N 0.615 120.615 119.950 0.085 0.000 2.134 97 F HA -0.032 4.495 4.527 0.001 0.000 0.299 97 F C 1.885 177.745 175.800 0.100 0.000 1.097 97 F CA 1.607 59.684 58.000 0.128 0.000 1.264 97 F CB -0.598 38.532 39.000 0.217 0.000 1.001 97 F HN 0.097 nan 8.300 nan 0.000 0.479 98 A N -0.020 122.821 122.820 0.035 0.000 1.930 98 A HA -0.077 4.244 4.320 0.001 0.000 0.217 98 A C 2.283 179.834 177.584 -0.055 0.000 1.175 98 A CA 1.598 53.575 52.037 -0.099 0.000 0.627 98 A CB -1.376 17.584 19.000 -0.066 0.000 0.815 98 A HN 0.275 nan 8.150 nan 0.000 0.443 99 V N 1.132 121.033 119.914 -0.021 0.000 2.226 99 V HA -0.418 3.703 4.120 0.001 0.000 0.254 99 V C 2.316 178.390 176.094 -0.033 0.000 1.065 99 V CA 2.625 64.915 62.300 -0.017 0.000 1.039 99 V CB -1.200 30.623 31.823 -0.000 0.000 0.653 99 V HN 0.620 nan 8.190 nan 0.000 0.450 100 N N -0.855 117.816 118.700 -0.048 0.000 2.166 100 N HA -0.140 4.601 4.740 0.001 0.000 0.186 100 N C 1.672 177.077 175.510 -0.176 0.000 1.019 100 N CA 1.450 54.436 53.050 -0.107 0.000 0.856 100 N CB -0.470 37.935 38.487 -0.137 0.000 0.993 100 N HN 0.689 nan 8.380 nan 0.000 0.426 101 H N -0.443 118.501 119.070 -0.209 0.000 2.495 101 H HA 0.191 4.748 4.556 0.001 0.000 0.287 101 H C 1.749 177.000 175.328 -0.129 0.000 1.033 101 H CA 0.616 56.555 56.048 -0.182 0.000 1.307 101 H CB 0.057 29.681 29.762 -0.229 0.000 1.401 101 H HN 0.220 nan 8.280 nan 0.000 0.555 102 I N 0.031 120.596 120.570 -0.009 0.000 2.406 102 I HA -0.178 3.992 4.170 0.001 0.000 0.249 102 I C 2.254 178.355 176.117 -0.027 0.000 1.122 102 I CA 1.491 62.780 61.300 -0.020 0.000 1.431 102 I CB -0.215 37.771 38.000 -0.023 0.000 1.087 102 I HN 0.381 nan 8.210 nan 0.000 0.424 103 T N -1.487 113.042 114.554 -0.041 0.000 2.995 103 T HA -0.076 4.274 4.350 0.001 0.000 0.269 103 T C 1.718 176.392 174.700 -0.043 0.000 1.091 103 T CA 0.623 62.700 62.100 -0.038 0.000 1.128 103 T CB -0.277 68.565 68.868 -0.043 0.000 0.891 103 T HN 0.291 nan 8.240 nan 0.000 0.492 104 R N 0.553 121.010 120.500 -0.071 0.000 2.356 104 R HA 0.315 4.655 4.340 0.001 0.000 0.234 104 R C 0.010 176.294 176.300 -0.028 0.000 0.929 104 R CA -0.328 55.730 56.100 -0.069 0.000 1.084 104 R CB -0.053 30.150 30.300 -0.162 0.000 1.105 104 R HN 0.172 nan 8.270 nan 0.000 0.515 105 K N 1.005 121.398 120.400 -0.013 0.000 3.148 105 K HA -0.151 4.170 4.320 0.001 0.000 0.267 105 K C -0.807 175.792 176.600 -0.002 0.000 0.996 105 K CA 0.540 56.838 56.287 0.017 0.000 0.737 105 K CB -0.778 31.759 32.500 0.062 0.000 1.308 105 K HN 0.186 nan 8.250 nan 0.000 0.470 106 I N 1.507 122.045 120.570 -0.053 0.000 2.297 106 I HA 0.085 4.255 4.170 0.001 0.000 0.291 106 I C 1.198 177.325 176.117 0.016 0.000 1.033 106 I CA -0.290 60.956 61.300 -0.090 0.000 1.253 106 I CB 0.722 38.683 38.000 -0.064 0.000 1.396 106 I HN 0.330 nan 8.210 nan 0.000 0.476 107 S N 5.048 120.773 115.700 0.041 0.000 2.624 107 S HA 0.424 4.895 4.470 0.001 0.000 0.263 107 S C 1.337 175.992 174.600 0.091 0.000 1.287 107 S CA -0.039 58.196 58.200 0.058 0.000 0.990 107 S CB 1.574 64.813 63.200 0.065 0.000 0.950 107 S HN 0.669 nan 8.310 nan 0.000 0.561 108 A N 1.147 124.006 122.820 0.065 0.000 1.972 108 A HA 0.160 4.480 4.320 0.001 0.000 0.219 108 A C 2.328 179.989 177.584 0.129 0.000 1.169 108 A CA 1.719 53.803 52.037 0.079 0.000 0.635 108 A CB -1.610 17.408 19.000 0.031 0.000 0.810 108 A HN 1.288 nan 8.150 nan 0.000 0.446 109 A N -0.527 122.355 122.820 0.103 0.000 1.897 109 A HA -0.093 4.228 4.320 0.001 0.000 0.215 109 A C 1.985 179.643 177.584 0.123 0.000 1.181 109 A CA 1.478 53.576 52.037 0.102 0.000 0.620 109 A CB -0.384 18.665 19.000 0.082 0.000 0.821 109 A HN 0.436 nan 8.150 nan 0.000 0.443 110 E N -0.829 119.451 120.200 0.133 0.000 2.038 110 E HA -0.190 4.160 4.350 0.001 0.000 0.195 110 E C 1.785 178.471 176.600 0.143 0.000 1.000 110 E CA 1.158 57.638 56.400 0.132 0.000 0.803 110 E CB -0.506 29.247 29.700 0.089 0.000 0.750 110 E HN 0.646 nan 8.360 nan 0.000 0.448 111 F N 1.274 121.248 119.950 0.040 0.000 2.161 111 F HA -0.103 4.425 4.527 0.001 0.000 0.300 111 F C 2.225 178.064 175.800 0.065 0.000 1.089 111 F CA 1.663 59.700 58.000 0.061 0.000 1.282 111 F CB -0.355 38.676 39.000 0.051 0.000 1.010 111 F HN 0.046 nan 8.300 nan 0.000 0.485 112 G N -0.294 108.634 108.800 0.213 0.000 2.498 112 G HA2 -0.245 3.715 3.960 0.001 0.000 0.219 112 G HA3 -0.245 3.715 3.960 0.001 0.000 0.219 112 G C 1.629 176.557 174.900 0.048 0.000 1.119 112 G CA 0.482 45.661 45.100 0.131 0.000 0.766 112 G HN 0.330 nan 8.290 nan 0.000 0.552 113 K N -0.483 119.934 120.400 0.028 0.000 2.362 113 K HA 0.038 4.359 4.320 0.001 0.000 0.200 113 K C 1.996 178.574 176.600 -0.036 0.000 1.046 113 K CA 0.237 56.533 56.287 0.015 0.000 0.952 113 K CB -0.033 32.495 32.500 0.046 0.000 0.753 113 K HN 0.335 nan 8.250 nan 0.000 0.466 114 I N 1.903 122.408 120.570 -0.108 0.000 2.830 114 I HA -0.187 3.983 4.170 0.001 0.000 0.263 114 I C 1.139 177.205 176.117 -0.086 0.000 1.230 114 I CA 1.175 62.384 61.300 -0.151 0.000 1.480 114 I CB -0.276 37.542 38.000 -0.304 0.000 1.095 114 I HN 0.150 nan 8.210 nan 0.000 0.455 115 N N 0.066 118.747 118.700 -0.031 0.000 2.149 115 N HA -0.162 4.579 4.740 0.001 0.000 0.188 115 N C 1.933 177.441 175.510 -0.002 0.000 1.019 115 N CA 1.081 54.138 53.050 0.011 0.000 0.857 115 N CB -0.405 38.110 38.487 0.046 0.000 0.997 115 N HN 0.523 nan 8.380 nan 0.000 0.426 116 G N 1.752 110.546 108.800 -0.010 0.000 2.453 116 G HA2 -0.161 3.799 3.960 0.001 0.000 0.215 116 G HA3 -0.161 3.799 3.960 0.001 0.000 0.215 116 G C -0.814 174.065 174.900 -0.035 0.000 1.201 116 G CA 0.612 45.705 45.100 -0.011 0.000 0.784 116 G HN 0.268 nan 8.290 nan 0.000 0.545 117 P HA -0.061 nan 4.420 nan 0.000 0.216 117 P C 1.916 179.149 177.300 -0.112 0.000 1.150 117 P CA 0.783 63.827 63.100 -0.093 0.000 0.843 117 P CB -0.049 31.574 31.700 -0.127 0.000 0.787 118 I N -0.567 119.930 120.570 -0.122 0.000 2.226 118 I HA -0.258 3.912 4.170 0.001 0.000 0.245 118 I C 2.461 178.495 176.117 -0.138 0.000 1.100 118 I CA 1.475 62.666 61.300 -0.181 0.000 1.374 118 I CB -0.413 37.481 38.000 -0.177 0.000 1.057 118 I HN -0.042 nan 8.210 nan 0.000 0.413 119 K N 1.416 121.783 120.400 -0.055 0.000 2.057 119 K HA -0.200 4.120 4.320 0.001 0.000 0.207 119 K C 2.091 178.685 176.600 -0.010 0.000 1.049 119 K CA 1.448 57.732 56.287 -0.004 0.000 0.931 119 K CB 0.075 32.590 32.500 0.026 0.000 0.714 119 K HN 0.219 nan 8.250 nan 0.000 0.440 120 K N 0.095 120.476 120.400 -0.031 0.000 2.062 120 K HA -0.064 4.257 4.320 0.001 0.000 0.205 120 K C 2.002 178.576 176.600 -0.043 0.000 1.051 120 K CA 1.164 57.435 56.287 -0.027 0.000 0.941 120 K CB 0.054 32.535 32.500 -0.032 0.000 0.719 120 K HN -0.013 nan 8.250 nan 0.000 0.440 121 V N 1.978 121.843 119.914 -0.081 0.000 2.427 121 V HA -0.210 3.910 4.120 0.001 0.000 0.248 121 V C 2.183 178.223 176.094 -0.090 0.000 1.051 121 V CA 1.467 63.706 62.300 -0.103 0.000 1.048 121 V CB -0.379 31.350 31.823 -0.157 0.000 0.666 121 V HN 0.264 nan 8.190 nan 0.000 0.456 122 L N 0.039 121.208 121.223 -0.091 0.000 2.027 122 L HA -0.112 4.228 4.340 0.001 0.000 0.206 122 L C 2.764 179.695 176.870 0.103 0.000 1.074 122 L CA 1.532 56.356 54.840 -0.027 0.000 0.745 122 L CB -0.830 41.221 42.059 -0.012 0.000 0.898 122 L HN 0.347 nan 8.230 nan 0.000 0.433 123 A N 0.240 123.102 122.820 0.069 0.000 1.940 123 A HA -0.241 4.079 4.320 0.001 0.000 0.219 123 A C 2.498 180.108 177.584 0.044 0.000 1.176 123 A CA 2.062 54.141 52.037 0.070 0.000 0.631 123 A CB -0.724 18.303 19.000 0.044 0.000 0.814 123 A HN 0.542 nan 8.150 nan 0.000 0.446 124 S N -1.035 114.677 115.700 0.021 0.000 2.447 124 S HA -0.044 4.427 4.470 0.001 0.000 0.233 124 S C 1.288 175.899 174.600 0.019 0.000 1.006 124 S CA 1.162 59.365 58.200 0.005 0.000 0.957 124 S CB -0.075 63.115 63.200 -0.017 0.000 0.773 124 S HN 0.389 nan 8.310 nan 0.000 0.507 125 K N 1.514 121.954 120.400 0.067 0.000 2.437 125 K HA 0.258 4.578 4.320 0.001 0.000 0.205 125 K C 0.269 176.943 176.600 0.123 0.000 1.026 125 K CA -0.127 56.235 56.287 0.125 0.000 1.153 125 K CB -0.412 32.196 32.500 0.179 0.000 0.863 125 K HN 0.401 nan 8.250 nan 0.000 0.502 126 N N 0.509 119.220 118.700 0.020 0.000 2.818 126 N HA -0.191 4.550 4.740 0.001 0.000 0.250 126 N C -1.406 173.928 175.510 -0.294 0.000 1.108 126 N CA 0.413 53.385 53.050 -0.131 0.000 0.745 126 N CB -1.330 37.028 38.487 -0.214 0.000 1.104 126 N HN 0.070 nan 8.380 nan 0.000 0.557 127 F N 0.723 120.648 119.950 -0.041 0.000 2.347 127 F HA 0.528 5.055 4.527 0.001 0.000 0.366 127 F C 1.550 177.445 175.800 0.158 0.000 1.107 127 F CA 0.051 58.042 58.000 -0.016 0.000 1.058 127 F CB 1.266 40.128 39.000 -0.230 0.000 1.236 127 F HN -0.008 nan 8.300 nan 0.000 0.456 128 G N 1.925 110.937 108.800 0.354 0.000 2.486 128 G HA2 0.001 3.962 3.960 0.001 0.000 0.272 128 G HA3 0.001 3.962 3.960 0.001 0.000 0.272 128 G C 0.502 175.560 174.900 0.263 0.000 1.426 128 G CA -0.279 44.970 45.100 0.248 0.000 1.058 128 G HN 0.557 nan 8.290 nan 0.000 0.531 129 D N -0.840 119.650 120.400 0.149 0.000 2.158 129 D HA -0.127 4.513 4.640 0.001 0.000 0.197 129 D C 2.163 178.518 176.300 0.092 0.000 0.995 129 D CA 1.225 55.292 54.000 0.112 0.000 0.846 129 D CB 0.038 40.877 40.800 0.065 0.000 0.941 129 D HN 0.481 nan 8.370 nan 0.000 0.456 130 K N -0.622 119.794 120.400 0.027 0.000 2.113 130 K HA -0.206 4.115 4.320 0.001 0.000 0.208 130 K C 1.590 178.105 176.600 -0.142 0.000 1.047 130 K CA 1.211 57.426 56.287 -0.121 0.000 0.928 130 K CB -0.100 32.228 32.500 -0.286 0.000 0.716 130 K HN 0.256 nan 8.250 nan 0.000 0.446 131 Y N -0.294 120.122 120.300 0.194 0.000 2.314 131 Y HA 0.073 4.624 4.550 0.001 0.000 0.294 131 Y C 2.298 178.389 175.900 0.318 0.000 1.119 131 Y CA 0.737 59.001 58.100 0.275 0.000 1.179 131 Y CB -0.348 38.330 38.460 0.362 0.000 1.025 131 Y HN 0.127 nan 8.280 nan 0.000 0.541 132 A N 0.638 123.674 122.820 0.359 0.000 1.902 132 A HA -0.242 4.079 4.320 0.001 0.000 0.217 132 A C 1.899 179.621 177.584 0.229 0.000 1.181 132 A CA 2.113 54.309 52.037 0.265 0.000 0.623 132 A CB -0.976 18.123 19.000 0.166 0.000 0.818 132 A HN 0.610 nan 8.150 nan 0.000 0.443 133 N N -0.063 118.730 118.700 0.154 0.000 2.244 133 N HA -0.026 4.714 4.740 0.001 0.000 0.183 133 N C 1.931 177.490 175.510 0.082 0.000 1.016 133 N CA 0.782 53.888 53.050 0.094 0.000 0.866 133 N CB -0.208 38.306 38.487 0.044 0.000 0.980 133 N HN 0.515 nan 8.380 nan 0.000 0.430 134 A N 0.641 123.516 122.820 0.093 0.000 1.873 134 A HA -0.126 4.194 4.320 0.001 0.000 0.215 134 A C 1.600 179.160 177.584 -0.040 0.000 1.186 134 A CA 0.999 53.036 52.037 -0.000 0.000 0.616 134 A CB -0.925 18.069 19.000 -0.010 0.000 0.823 134 A HN 0.405 nan 8.150 nan 0.000 0.442 135 W N -0.289 121.036 121.300 0.042 0.000 2.425 135 W HA 0.076 4.737 4.660 0.000 0.000 0.277 135 W C 2.661 179.187 176.519 0.012 0.000 1.231 135 W CA 1.147 58.508 57.345 0.026 0.000 1.248 135 W CB -0.101 29.383 29.460 0.041 0.000 1.117 135 W HN 0.394 nan 8.180 nan 0.000 0.568 136 A N 0.384 123.330 122.820 0.209 0.000 1.933 136 A HA -0.185 4.135 4.320 0.001 0.000 0.218 136 A C 2.074 179.694 177.584 0.060 0.000 1.175 136 A CA 1.402 53.517 52.037 0.129 0.000 0.628 136 A CB -0.439 18.620 19.000 0.098 0.000 0.814 136 A HN 0.069 nan 8.150 nan 0.000 0.444 137 K N -0.532 119.876 120.400 0.014 0.000 2.026 137 K HA -0.124 4.197 4.320 0.001 0.000 0.208 137 K C 1.896 178.445 176.600 -0.084 0.000 1.048 137 K CA 1.273 57.535 56.287 -0.043 0.000 0.929 137 K CB -0.889 31.568 32.500 -0.071 0.000 0.713 137 K HN 0.452 nan 8.250 nan 0.000 0.439 138 L N 1.365 122.516 121.223 -0.120 0.000 2.046 138 L HA -0.113 4.228 4.340 0.001 0.000 0.208 138 L C 2.171 178.963 176.870 -0.131 0.000 1.077 138 L CA 1.339 56.066 54.840 -0.188 0.000 0.747 138 L CB -0.487 41.403 42.059 -0.282 0.000 0.896 138 L HN -0.145 nan 8.230 nan 0.000 0.432 139 V N 0.211 120.135 119.914 0.016 0.000 2.490 139 V HA -0.291 3.830 4.120 0.001 0.000 0.250 139 V C 2.811 178.925 176.094 0.033 0.000 1.061 139 V CA 1.486 63.854 62.300 0.112 0.000 1.064 139 V CB -1.380 30.574 31.823 0.218 0.000 0.670 139 V HN 0.616 nan 8.190 nan 0.000 0.461 140 A N -0.169 122.647 122.820 -0.007 0.000 1.972 140 A HA -0.157 4.164 4.320 0.001 0.000 0.219 140 A C 2.366 179.889 177.584 -0.102 0.000 1.169 140 A CA 1.992 54.009 52.037 -0.033 0.000 0.635 140 A CB -0.576 18.405 19.000 -0.031 0.000 0.810 140 A HN 0.375 nan 8.150 nan 0.000 0.446 141 V N -0.448 119.369 119.914 -0.162 0.000 2.407 141 V HA -0.212 3.909 4.120 0.001 0.000 0.248 141 V C 2.512 178.439 176.094 -0.279 0.000 1.055 141 V CA 1.946 64.109 62.300 -0.229 0.000 1.049 141 V CB -0.718 30.928 31.823 -0.296 0.000 0.662 141 V HN 0.387 nan 8.190 nan 0.000 0.455 142 V N -0.484 119.236 119.914 -0.322 0.000 2.453 142 V HA -0.255 3.865 4.120 0.001 0.000 0.247 142 V C 2.423 178.299 176.094 -0.363 0.000 1.048 142 V CA 1.699 63.758 62.300 -0.402 0.000 1.049 142 V CB -0.719 30.781 31.823 -0.538 0.000 0.672 142 V HN 0.557 nan 8.190 nan 0.000 0.457 143 Q N 0.250 119.903 119.800 -0.244 0.000 2.124 143 Q HA -0.155 4.185 4.340 0.001 0.000 0.202 143 Q C 2.328 178.253 176.000 -0.125 0.000 0.977 143 Q CA 1.724 57.437 55.803 -0.149 0.000 0.850 143 Q CB -0.411 28.315 28.738 -0.020 0.000 0.901 143 Q HN 0.660 nan 8.270 nan 0.000 0.429 144 A N 0.478 123.222 122.820 -0.127 0.000 2.172 144 A HA 0.048 4.368 4.320 0.001 0.000 0.216 144 A C 1.941 179.451 177.584 -0.122 0.000 1.154 144 A CA 1.278 53.251 52.037 -0.107 0.000 0.701 144 A CB -0.226 18.708 19.000 -0.110 0.000 0.789 144 A HN 0.352 nan 8.150 nan 0.000 0.465 145 A N -1.102 121.623 122.820 -0.158 0.000 2.303 145 A HA 0.548 4.868 4.320 0.001 0.000 0.217 145 A C 0.862 178.375 177.584 -0.118 0.000 1.205 145 A CA -0.226 51.724 52.037 -0.145 0.000 0.875 145 A CB -0.050 18.849 19.000 -0.170 0.000 0.910 145 A HN 0.392 nan 8.150 nan 0.000 0.501 146 L N 0.000 121.147 121.223 -0.127 0.000 2.949 146 L HA 0.000 4.340 4.340 0.001 0.000 0.249 146 L CA 0.000 54.780 54.840 -0.100 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