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 3kxc_1_A DATA FIRST_RESID 16 DATA SEQUENCE SELFTLTYGA LVTQLCKDYE NDEDVNKQLD KMGFNIGVRL IEDFLARSNV DATA SEQUENCE GRAHDFRETA DVIAKVAFKM YLGITPSITN WSPAGDEFSL ILENNPLVDF DATA SEQUENCE VELPDNHSSL IYSNLLCGVL RGALEMVQMA VEAKFVQDTL KGDGVTEIRM DATA SEQUENCE RFIRRI 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.687 174.600 0.145 0.000 1.055 16 S CA 0.000 58.270 58.200 0.117 0.000 1.107 16 S CB 0.000 63.275 63.200 0.124 0.000 0.593 17 E N 2.241 122.506 120.200 0.108 0.000 2.085 17 E HA -0.113 4.226 4.350 -0.018 0.000 0.194 17 E C 1.818 178.478 176.600 0.101 0.000 0.994 17 E CA 1.396 57.854 56.400 0.097 0.000 0.801 17 E CB -0.228 29.515 29.700 0.072 0.000 0.743 17 E HN 0.661 nan 8.360 nan 0.000 0.453 18 L N 0.631 121.918 121.223 0.107 0.000 1.997 18 L HA -0.221 4.108 4.340 -0.018 0.000 0.216 18 L C 2.304 179.253 176.870 0.132 0.000 1.074 18 L CA 1.780 56.684 54.840 0.105 0.000 0.763 18 L CB -0.890 41.234 42.059 0.108 0.000 0.890 18 L HN 0.086 nan 8.230 nan 0.000 0.434 19 F N -0.227 119.758 119.950 0.058 0.000 2.102 19 F HA -0.213 4.302 4.527 -0.020 0.000 0.298 19 F C 2.350 178.212 175.800 0.103 0.000 1.105 19 F CA 2.199 60.240 58.000 0.068 0.000 1.239 19 F CB -0.831 38.196 39.000 0.046 0.000 0.991 19 F HN 0.093 nan 8.300 nan 0.000 0.474 20 T N 1.656 116.242 114.554 0.053 0.000 2.684 20 T HA -0.220 4.120 4.350 -0.018 0.000 0.267 20 T C 2.131 176.812 174.700 -0.030 0.000 1.036 20 T CA 2.026 64.133 62.100 0.011 0.000 1.148 20 T CB -0.588 68.348 68.868 0.113 0.000 0.863 20 T HN 0.246 nan 8.240 nan 0.000 0.436 21 L N 0.439 121.657 121.223 -0.007 0.000 2.056 21 L HA -0.096 4.233 4.340 -0.018 0.000 0.207 21 L C 2.935 179.771 176.870 -0.055 0.000 1.078 21 L CA 1.171 56.004 54.840 -0.013 0.000 0.749 21 L CB -0.922 41.143 42.059 0.011 0.000 0.901 21 L HN 0.276 nan 8.230 nan 0.000 0.433 22 T N -1.426 113.078 114.554 -0.083 0.000 2.777 22 T HA -0.241 4.099 4.350 -0.018 0.000 0.266 22 T C 1.711 176.322 174.700 -0.149 0.000 1.040 22 T CA 1.362 63.405 62.100 -0.096 0.000 1.141 22 T CB -0.354 68.474 68.868 -0.067 0.000 0.868 22 T HN 0.281 nan 8.240 nan 0.000 0.444 23 Y N 1.929 121.980 120.300 -0.415 0.000 2.181 23 Y HA 0.006 4.546 4.550 -0.018 0.000 0.288 23 Y C 2.489 178.274 175.900 -0.191 0.000 1.146 23 Y CA 1.131 58.999 58.100 -0.387 0.000 1.164 23 Y CB -0.824 37.248 38.460 -0.648 0.000 0.982 23 Y HN 0.180 nan 8.280 nan 0.000 0.515 24 G N -0.239 108.458 108.800 -0.172 0.000 2.418 24 G HA2 -0.278 3.672 3.960 -0.018 0.000 0.217 24 G HA3 -0.278 3.672 3.960 -0.018 0.000 0.217 24 G C 1.828 176.621 174.900 -0.179 0.000 1.158 24 G CA 0.995 45.997 45.100 -0.164 0.000 0.771 24 G HN 0.590 nan 8.290 nan 0.000 0.545 25 A N 0.480 123.216 122.820 -0.140 0.000 1.902 25 A HA 0.094 4.403 4.320 -0.018 0.000 0.217 25 A C 2.346 179.848 177.584 -0.137 0.000 1.181 25 A CA 1.318 53.289 52.037 -0.109 0.000 0.623 25 A CB -0.470 18.486 19.000 -0.073 0.000 0.818 25 A HN 0.356 nan 8.150 nan 0.000 0.443 26 L N 0.077 121.188 121.223 -0.186 0.000 1.970 26 L HA -0.186 4.144 4.340 -0.018 0.000 0.212 26 L C 2.503 179.239 176.870 -0.224 0.000 1.071 26 L CA 2.202 56.929 54.840 -0.188 0.000 0.751 26 L CB -0.511 41.416 42.059 -0.221 0.000 0.889 26 L HN 0.284 nan 8.230 nan 0.000 0.432 27 V N -0.193 119.497 119.914 -0.375 0.000 2.324 27 V HA -0.331 3.778 4.120 -0.018 0.000 0.250 27 V C 2.590 178.573 176.094 -0.185 0.000 1.060 27 V CA 2.385 64.497 62.300 -0.314 0.000 1.042 27 V CB -1.006 30.583 31.823 -0.390 0.000 0.650 27 V HN 0.534 nan 8.190 nan 0.000 0.450 28 T N -0.782 113.677 114.554 -0.158 0.000 2.720 28 T HA -0.293 4.047 4.350 -0.018 0.000 0.268 28 T C 1.960 176.618 174.700 -0.069 0.000 1.037 28 T CA 2.016 64.055 62.100 -0.102 0.000 1.144 28 T CB -0.240 68.581 68.868 -0.077 0.000 0.864 28 T HN 0.454 nan 8.240 nan 0.000 0.444 29 Q N 0.670 120.428 119.800 -0.069 0.000 2.083 29 Q HA 0.103 4.433 4.340 -0.018 0.000 0.198 29 Q C 2.115 178.098 176.000 -0.027 0.000 0.969 29 Q CA 1.254 57.029 55.803 -0.047 0.000 0.838 29 Q CB -0.615 28.094 28.738 -0.048 0.000 0.900 29 Q HN 0.501 nan 8.270 nan 0.000 0.436 30 L N -0.726 120.492 121.223 -0.008 0.000 2.046 30 L HA -0.241 4.088 4.340 -0.018 0.000 0.208 30 L C 2.418 179.370 176.870 0.138 0.000 1.077 30 L CA 1.083 55.982 54.840 0.099 0.000 0.747 30 L CB -0.546 41.573 42.059 0.100 0.000 0.896 30 L HN 0.354 nan 8.230 nan 0.000 0.432 31 C N -0.225 119.099 119.300 0.039 0.000 2.419 31 C HA -0.119 4.330 4.460 -0.018 0.000 0.281 31 C C 2.746 177.784 174.990 0.079 0.000 1.336 31 C CA 0.616 59.667 59.018 0.055 0.000 1.770 31 C CB -0.718 26.982 27.740 -0.067 0.000 1.929 31 C HN 0.413 nan 8.230 nan 0.000 0.509 32 K N 0.491 120.907 120.400 0.026 0.000 2.116 32 K HA -0.069 4.240 4.320 -0.018 0.000 0.203 32 K C 1.391 177.966 176.600 -0.042 0.000 1.052 32 K CA 1.112 57.401 56.287 0.003 0.000 0.952 32 K CB -0.199 32.291 32.500 -0.017 0.000 0.729 32 K HN 0.426 nan 8.250 nan 0.000 0.446 33 D N -0.113 120.228 120.400 -0.099 0.000 2.117 33 D HA -0.077 4.552 4.640 -0.018 0.000 0.198 33 D C 0.130 176.196 176.300 -0.391 0.000 0.982 33 D CA 1.206 55.033 54.000 -0.288 0.000 0.828 33 D CB -0.024 40.505 40.800 -0.453 0.000 0.967 33 D HN 0.104 nan 8.370 nan 0.000 0.464 34 Y N 0.679 120.977 120.300 -0.003 0.000 2.342 34 Y HA 0.223 4.764 4.550 -0.014 0.000 0.334 34 Y C 1.496 177.402 175.900 0.011 0.000 1.067 34 Y CA -0.621 57.479 58.100 0.000 0.000 1.128 34 Y CB 1.411 39.868 38.460 -0.005 0.000 1.200 34 Y HN -0.211 nan 8.280 nan 0.000 0.464 35 E N 1.357 121.651 120.200 0.156 0.000 2.150 35 E HA -0.153 4.187 4.350 -0.018 0.000 0.193 35 E C -0.020 176.635 176.600 0.093 0.000 0.985 35 E CA 0.854 57.310 56.400 0.092 0.000 0.814 35 E CB 0.056 29.792 29.700 0.059 0.000 0.752 35 E HN 0.582 nan 8.360 nan 0.000 0.466 36 N N 0.000 118.764 118.700 0.107 0.000 2.240 36 N HA 0.041 4.770 4.740 -0.018 0.000 0.302 36 N C -0.374 175.164 175.510 0.047 0.000 1.106 36 N CA -0.526 52.562 53.050 0.064 0.000 0.778 36 N CB 1.459 39.963 38.487 0.028 0.000 1.431 36 N HN -0.319 nan 8.380 nan 0.000 0.479 37 D N 0.775 121.198 120.400 0.038 0.000 2.264 37 D HA -0.103 4.527 4.640 -0.018 0.000 0.208 37 D C 0.690 176.949 176.300 -0.070 0.000 0.966 37 D CA 1.180 55.182 54.000 0.003 0.000 0.864 37 D CB 0.256 41.072 40.800 0.026 0.000 0.933 37 D HN 0.662 nan 8.370 nan 0.000 0.499 38 E N 0.898 121.059 120.200 -0.066 0.000 2.077 38 E HA -0.136 4.204 4.350 -0.018 0.000 0.193 38 E C 1.613 178.126 176.600 -0.145 0.000 0.989 38 E CA 0.881 57.229 56.400 -0.088 0.000 0.800 38 E CB -0.076 29.587 29.700 -0.061 0.000 0.746 38 E HN 0.219 nan 8.360 nan 0.000 0.452 39 D N -0.106 120.180 120.400 -0.191 0.000 2.144 39 D HA -0.109 4.520 4.640 -0.018 0.000 0.199 39 D C 2.000 177.936 176.300 -0.607 0.000 0.984 39 D CA 0.817 54.573 54.000 -0.407 0.000 0.834 39 D CB -0.174 40.358 40.800 -0.447 0.000 0.955 39 D HN 0.043 nan 8.370 nan 0.000 0.465 40 V N 1.918 121.592 119.914 -0.401 0.000 2.255 40 V HA -0.260 3.849 4.120 -0.018 0.000 0.247 40 V C 2.106 178.085 176.094 -0.191 0.000 1.051 40 V CA 1.569 63.709 62.300 -0.267 0.000 1.018 40 V CB -0.566 31.199 31.823 -0.097 0.000 0.641 40 V HN 0.130 nan 8.190 nan 0.000 0.445 41 N N 0.504 119.113 118.700 -0.152 0.000 2.061 41 N HA -0.205 4.525 4.740 -0.018 0.000 0.193 41 N C 1.789 177.248 175.510 -0.085 0.000 1.030 41 N CA 1.654 54.644 53.050 -0.100 0.000 0.856 41 N CB -0.391 38.042 38.487 -0.090 0.000 1.023 41 N HN 0.546 nan 8.380 nan 0.000 0.424 42 K N 0.375 120.698 120.400 -0.129 0.000 2.057 42 K HA -0.173 4.137 4.320 -0.018 0.000 0.207 42 K C 2.117 178.659 176.600 -0.097 0.000 1.049 42 K CA 1.176 57.396 56.287 -0.111 0.000 0.931 42 K CB -0.122 32.295 32.500 -0.140 0.000 0.714 42 K HN 0.095 nan 8.250 nan 0.000 0.440 43 Q N 1.389 121.097 119.800 -0.152 0.000 2.079 43 Q HA -0.072 4.257 4.340 -0.018 0.000 0.200 43 Q C 1.893 177.893 176.000 -0.000 0.000 0.974 43 Q CA 1.337 57.092 55.803 -0.080 0.000 0.840 43 Q CB -0.204 28.467 28.738 -0.112 0.000 0.898 43 Q HN 0.264 nan 8.270 nan 0.000 0.430 44 L N 0.255 121.479 121.223 0.001 0.000 2.012 44 L HA -0.217 4.112 4.340 -0.018 0.000 0.210 44 L C 2.175 179.105 176.870 0.101 0.000 1.073 44 L CA 1.806 56.691 54.840 0.075 0.000 0.748 44 L CB -0.578 41.531 42.059 0.083 0.000 0.891 44 L HN 0.363 nan 8.230 nan 0.000 0.431 45 D N 0.030 120.471 120.400 0.069 0.000 2.097 45 D HA -0.248 4.381 4.640 -0.018 0.000 0.195 45 D C 2.229 178.593 176.300 0.108 0.000 0.989 45 D CA 1.391 55.443 54.000 0.087 0.000 0.827 45 D CB 0.086 40.916 40.800 0.050 0.000 0.966 45 D HN 0.053 nan 8.370 nan 0.000 0.456 46 K N -0.647 119.793 120.400 0.066 0.000 2.057 46 K HA -0.131 4.178 4.320 -0.018 0.000 0.207 46 K C 2.197 178.881 176.600 0.141 0.000 1.049 46 K CA 1.116 57.450 56.287 0.077 0.000 0.931 46 K CB -0.060 32.452 32.500 0.019 0.000 0.714 46 K HN 0.225 nan 8.250 nan 0.000 0.440 47 M N -0.475 119.195 119.600 0.117 0.000 2.117 47 M HA -0.086 4.383 4.480 -0.018 0.000 0.262 47 M C 2.240 178.617 176.300 0.129 0.000 1.065 47 M CA 1.721 57.094 55.300 0.122 0.000 1.114 47 M CB -0.392 32.278 32.600 0.116 0.000 1.361 47 M HN 0.345 nan 8.290 nan 0.000 0.408 48 G N -0.012 108.870 108.800 0.137 0.000 2.421 48 G HA2 -0.260 3.689 3.960 -0.018 0.000 0.216 48 G HA3 -0.260 3.689 3.960 -0.018 0.000 0.216 48 G C 1.364 176.317 174.900 0.089 0.000 1.171 48 G CA 0.613 45.775 45.100 0.103 0.000 0.775 48 G HN 0.407 nan 8.290 nan 0.000 0.543 49 F N 2.266 122.223 119.950 0.011 0.000 2.065 49 F HA -0.183 4.306 4.527 -0.063 0.000 0.298 49 F C 2.517 178.317 175.800 -0.001 0.000 1.112 49 F CA 2.051 60.052 58.000 0.001 0.000 1.212 49 F CB -0.154 38.849 39.000 0.004 0.000 0.975 49 F HN 0.064 nan 8.300 nan 0.000 0.476 50 N N 0.847 119.668 118.700 0.201 0.000 2.166 50 N HA -0.181 4.549 4.740 -0.018 0.000 0.186 50 N C 2.015 177.509 175.510 -0.027 0.000 1.019 50 N CA 1.846 54.953 53.050 0.095 0.000 0.856 50 N CB -0.509 38.060 38.487 0.136 0.000 0.993 50 N HN 0.396 nan 8.380 nan 0.000 0.426 51 I N 0.509 121.066 120.570 -0.022 0.000 2.202 51 I HA -0.160 4.000 4.170 -0.018 0.000 0.242 51 I C 2.427 178.457 176.117 -0.145 0.000 1.091 51 I CA 1.298 62.561 61.300 -0.062 0.000 1.368 51 I CB -0.645 37.335 38.000 -0.033 0.000 1.058 51 I HN 0.140 nan 8.210 nan 0.000 0.410 52 G N 0.359 109.043 108.800 -0.193 0.000 2.442 52 G HA2 -0.209 3.741 3.960 -0.018 0.000 0.219 52 G HA3 -0.209 3.741 3.960 -0.018 0.000 0.219 52 G C 1.728 176.474 174.900 -0.257 0.000 1.141 52 G CA 0.866 45.817 45.100 -0.248 0.000 0.763 52 G HN 0.247 nan 8.290 nan 0.000 0.554 53 V N 0.410 120.130 119.914 -0.323 0.000 2.392 53 V HA -0.204 3.905 4.120 -0.018 0.000 0.249 53 V C 2.947 178.962 176.094 -0.132 0.000 1.059 53 V CA 2.136 64.281 62.300 -0.259 0.000 1.051 53 V CB -0.374 31.286 31.823 -0.272 0.000 0.658 53 V HN 0.363 nan 8.190 nan 0.000 0.455 54 R N -1.214 119.219 120.500 -0.111 0.000 2.100 54 R HA 0.028 4.357 4.340 -0.018 0.000 0.220 54 R C 2.162 178.422 176.300 -0.066 0.000 1.091 54 R CA 0.728 56.789 56.100 -0.065 0.000 0.986 54 R CB -0.390 29.882 30.300 -0.047 0.000 0.888 54 R HN 0.340 nan 8.270 nan 0.000 0.444 55 L N 1.372 122.522 121.223 -0.122 0.000 2.079 55 L HA -0.157 4.172 4.340 -0.018 0.000 0.210 55 L C 2.072 178.921 176.870 -0.035 0.000 1.081 55 L CA 1.389 56.133 54.840 -0.161 0.000 0.752 55 L CB -0.439 41.415 42.059 -0.342 0.000 0.896 55 L HN 0.078 nan 8.230 nan 0.000 0.433 56 I N -0.264 120.289 120.570 -0.028 0.000 2.264 56 I HA -0.290 3.869 4.170 -0.018 0.000 0.248 56 I C 2.307 178.503 176.117 0.131 0.000 1.111 56 I CA 1.586 62.930 61.300 0.074 0.000 1.382 56 I CB -0.308 37.704 38.000 0.020 0.000 1.060 56 I HN 0.410 nan 8.210 nan 0.000 0.418 57 E N -0.295 119.943 120.200 0.065 0.000 2.106 57 E HA -0.261 4.079 4.350 -0.018 0.000 0.192 57 E C 1.780 178.423 176.600 0.071 0.000 0.984 57 E CA 1.410 57.843 56.400 0.056 0.000 0.806 57 E CB -0.222 29.494 29.700 0.027 0.000 0.750 57 E HN 0.606 nan 8.360 nan 0.000 0.458 58 D N 0.142 120.598 120.400 0.093 0.000 2.097 58 D HA -0.202 4.428 4.640 -0.018 0.000 0.195 58 D C 1.673 178.084 176.300 0.185 0.000 0.989 58 D CA 0.918 54.995 54.000 0.128 0.000 0.827 58 D CB -0.087 40.807 40.800 0.156 0.000 0.966 58 D HN 0.087 nan 8.370 nan 0.000 0.456 59 F N 0.686 120.719 119.950 0.139 0.000 2.102 59 F HA -0.032 4.489 4.527 -0.010 0.000 0.298 59 F C 1.860 177.693 175.800 0.055 0.000 1.105 59 F CA 1.235 59.325 58.000 0.149 0.000 1.239 59 F CB -0.315 38.803 39.000 0.197 0.000 0.991 59 F HN -0.000 nan 8.300 nan 0.000 0.474 60 L N -0.118 121.084 121.223 -0.036 0.000 2.201 60 L HA -0.142 4.188 4.340 -0.018 0.000 0.212 60 L C 2.636 179.411 176.870 -0.159 0.000 1.105 60 L CA 0.987 55.743 54.840 -0.140 0.000 0.775 60 L CB -1.015 41.060 42.059 0.026 0.000 0.913 60 L HN 0.269 nan 8.230 nan 0.000 0.440 61 A N -0.489 122.273 122.820 -0.096 0.000 2.067 61 A HA -0.070 4.239 4.320 -0.018 0.000 0.217 61 A C 2.339 179.853 177.584 -0.116 0.000 1.156 61 A CA 0.837 52.826 52.037 -0.079 0.000 0.683 61 A CB -0.201 18.780 19.000 -0.031 0.000 0.808 61 A HN 0.287 nan 8.150 nan 0.000 0.455 62 R N -0.145 120.249 120.500 -0.178 0.000 2.265 62 R HA 0.093 4.423 4.340 -0.018 0.000 0.194 62 R C 0.168 176.316 176.300 -0.252 0.000 0.931 62 R CA 0.823 56.813 56.100 -0.183 0.000 1.032 62 R CB 0.198 30.406 30.300 -0.153 0.000 0.980 62 R HN 0.610 nan 8.270 nan 0.000 0.497 63 S N -0.130 115.337 115.700 -0.389 0.000 2.638 63 S HA 0.403 4.862 4.470 -0.018 0.000 0.302 63 S C -0.372 174.073 174.600 -0.259 0.000 1.096 63 S CA -0.979 57.000 58.200 -0.369 0.000 0.953 63 S CB 1.844 64.676 63.200 -0.614 0.000 1.107 63 S HN -0.056 nan 8.310 nan 0.000 0.503 64 N N 1.258 119.857 118.700 -0.168 0.000 2.990 64 N HA 0.271 5.000 4.740 -0.018 0.000 0.288 64 N C 0.339 175.805 175.510 -0.075 0.000 1.624 64 N CA -0.249 52.737 53.050 -0.106 0.000 0.961 64 N CB 0.904 39.348 38.487 -0.072 0.000 1.259 64 N HN 0.448 nan 8.380 nan 0.000 0.489 65 V N -0.334 119.533 119.914 -0.079 0.000 3.510 65 V HA 0.090 4.199 4.120 -0.018 0.000 0.270 65 V C 1.667 177.760 176.094 -0.001 0.000 1.201 65 V CA 0.957 63.249 62.300 -0.014 0.000 1.166 65 V CB -1.314 30.544 31.823 0.059 0.000 0.825 65 V HN 0.694 nan 8.190 nan 0.000 0.484 66 G N 0.944 109.741 108.800 -0.006 0.000 2.547 66 G HA2 -0.239 3.710 3.960 -0.018 0.000 0.271 66 G HA3 -0.239 3.710 3.960 -0.018 0.000 0.271 66 G C -0.163 174.755 174.900 0.031 0.000 1.209 66 G CA -0.075 45.034 45.100 0.014 0.000 0.959 66 G HN 0.372 nan 8.290 nan 0.000 0.563 67 R N 0.055 120.584 120.500 0.047 0.000 2.574 67 R HA 0.710 5.039 4.340 -0.018 0.000 0.288 67 R C 0.181 176.475 176.300 -0.009 0.000 1.004 67 R CA -0.110 56.025 56.100 0.059 0.000 0.895 67 R CB 1.404 31.763 30.300 0.098 0.000 1.191 67 R HN 1.454 nan 8.270 nan 0.000 0.444 68 A N 2.791 125.590 122.820 -0.035 0.000 2.350 68 A HA 0.234 4.544 4.320 -0.018 0.000 0.293 68 A C -0.006 177.521 177.584 -0.095 0.000 1.231 68 A CA -0.309 51.639 52.037 -0.149 0.000 0.883 68 A CB -0.499 18.466 19.000 -0.058 0.000 1.133 68 A HN 0.792 nan 8.150 nan 0.000 0.533 69 H N 0.943 120.015 119.070 0.004 0.000 2.660 69 H HA 0.437 4.982 4.556 -0.018 0.000 0.310 69 H C -0.547 174.765 175.328 -0.027 0.000 1.080 69 H CA 0.074 56.118 56.048 -0.007 0.000 1.145 69 H CB -0.329 29.426 29.762 -0.011 0.000 1.432 69 H HN 0.707 nan 8.280 nan 0.000 0.542 70 D N -2.438 117.952 120.400 -0.016 0.000 2.804 70 D HA -0.078 4.552 4.640 -0.018 0.000 0.309 70 D C -0.080 176.251 176.300 0.052 0.000 1.311 70 D CA -0.910 53.079 54.000 -0.018 0.000 0.765 70 D CB -0.329 40.441 40.800 -0.049 0.000 1.293 70 D HN -0.064 nan 8.370 nan 0.000 0.434 71 F N 0.700 120.578 119.950 -0.120 0.000 2.216 71 F HA 0.112 4.625 4.527 -0.023 0.000 0.300 71 F C 2.167 178.039 175.800 0.120 0.000 1.085 71 F CA 1.211 59.239 58.000 0.047 0.000 1.326 71 F CB -0.089 38.999 39.000 0.147 0.000 1.027 71 F HN 0.291 nan 8.300 nan 0.000 0.497 72 R N 0.090 120.565 120.500 -0.041 0.000 2.073 72 R HA -0.147 4.182 4.340 -0.018 0.000 0.234 72 R C 2.055 178.236 176.300 -0.198 0.000 1.134 72 R CA 1.750 57.666 56.100 -0.307 0.000 0.952 72 R CB -0.653 29.288 30.300 -0.598 0.000 0.850 72 R HN 0.355 nan 8.270 nan 0.000 0.433 73 E N 0.043 120.141 120.200 -0.170 0.000 2.110 73 E HA -0.122 4.217 4.350 -0.018 0.000 0.193 73 E C 1.908 178.435 176.600 -0.122 0.000 0.988 73 E CA 1.508 57.813 56.400 -0.158 0.000 0.804 73 E CB -0.063 29.511 29.700 -0.210 0.000 0.745 73 E HN 0.328 nan 8.360 nan 0.000 0.458 74 T N 1.190 115.685 114.554 -0.098 0.000 2.746 74 T HA -0.154 4.186 4.350 -0.018 0.000 0.267 74 T C 2.073 176.673 174.700 -0.166 0.000 1.039 74 T CA 1.200 63.258 62.100 -0.070 0.000 1.142 74 T CB -0.256 68.629 68.868 0.027 0.000 0.866 74 T HN 0.252 nan 8.240 nan 0.000 0.444 75 A N 2.214 124.806 122.820 -0.381 0.000 1.892 75 A HA -0.225 4.084 4.320 -0.018 0.000 0.218 75 A C 2.138 179.548 177.584 -0.290 0.000 1.188 75 A CA 2.030 53.686 52.037 -0.635 0.000 0.631 75 A CB -0.824 17.417 19.000 -1.265 0.000 0.822 75 A HN 0.356 nan 8.150 nan 0.000 0.447 76 D N -0.476 119.809 120.400 -0.191 0.000 2.117 76 D HA -0.101 4.528 4.640 -0.018 0.000 0.197 76 D C 2.091 178.365 176.300 -0.043 0.000 0.987 76 D CA 1.444 55.384 54.000 -0.100 0.000 0.829 76 D CB -0.461 40.289 40.800 -0.084 0.000 0.961 76 D HN 0.216 nan 8.370 nan 0.000 0.460 77 V N 1.109 121.007 119.914 -0.027 0.000 2.295 77 V HA -0.221 3.889 4.120 -0.018 0.000 0.246 77 V C 2.509 178.621 176.094 0.030 0.000 1.049 77 V CA 1.131 63.459 62.300 0.046 0.000 1.024 77 V CB -0.371 31.504 31.823 0.085 0.000 0.648 77 V HN 0.177 nan 8.190 nan 0.000 0.447 78 I N 0.503 121.070 120.570 -0.005 0.000 2.076 78 I HA -0.274 3.886 4.170 -0.018 0.000 0.237 78 I C 2.713 178.945 176.117 0.191 0.000 1.059 78 I CA 1.834 63.166 61.300 0.053 0.000 1.317 78 I CB -0.731 37.338 38.000 0.114 0.000 1.037 78 I HN 0.287 nan 8.210 nan 0.000 0.398 79 A N 0.420 123.291 122.820 0.084 0.000 1.877 79 A HA -0.211 4.099 4.320 -0.018 0.000 0.216 79 A C 2.242 179.852 177.584 0.042 0.000 1.186 79 A CA 1.909 53.947 52.037 0.003 0.000 0.620 79 A CB -0.386 18.556 19.000 -0.097 0.000 0.822 79 A HN 0.284 nan 8.150 nan 0.000 0.443 80 K N -1.502 118.919 120.400 0.036 0.000 2.323 80 K HA 0.219 4.528 4.320 -0.018 0.000 0.197 80 K C 1.430 178.071 176.600 0.068 0.000 1.043 80 K CA 0.816 57.124 56.287 0.034 0.000 0.997 80 K CB 0.423 32.929 32.500 0.009 0.000 0.807 80 K HN 0.308 nan 8.250 nan 0.000 0.497 81 V N -0.842 119.135 119.914 0.105 0.000 2.840 81 V HA 0.169 4.278 4.120 -0.018 0.000 0.234 81 V C 1.847 178.047 176.094 0.177 0.000 1.159 81 V CA 1.068 63.460 62.300 0.153 0.000 1.194 81 V CB 0.019 31.986 31.823 0.239 0.000 0.971 81 V HN 0.173 nan 8.190 nan 0.000 0.494 82 A N -0.230 122.654 122.820 0.107 0.000 1.872 82 A HA -0.101 4.208 4.320 -0.018 0.000 0.214 82 A C 2.026 179.626 177.584 0.027 0.000 1.187 82 A CA 1.636 53.637 52.037 -0.059 0.000 0.614 82 A CB -0.728 17.980 19.000 -0.487 0.000 0.826 82 A HN 0.410 nan 8.150 nan 0.000 0.442 83 F N 0.217 120.159 119.950 -0.012 0.000 2.134 83 F HA -0.162 4.348 4.527 -0.027 0.000 0.299 83 F C 2.329 178.128 175.800 -0.001 0.000 1.097 83 F CA 2.009 60.013 58.000 0.006 0.000 1.264 83 F CB -0.070 38.921 39.000 -0.015 0.000 1.001 83 F HN 0.145 nan 8.300 nan 0.000 0.479 84 K N 0.646 121.147 120.400 0.169 0.000 2.002 84 K HA -0.227 4.083 4.320 -0.018 0.000 0.209 84 K C 2.166 178.759 176.600 -0.011 0.000 1.048 84 K CA 1.778 58.109 56.287 0.073 0.000 0.930 84 K CB -0.687 31.844 32.500 0.052 0.000 0.714 84 K HN 0.259 nan 8.250 nan 0.000 0.438 85 M N -0.909 118.639 119.600 -0.086 0.000 2.082 85 M HA -0.239 4.230 4.480 -0.018 0.000 0.258 85 M C 1.527 177.609 176.300 -0.363 0.000 1.069 85 M CA 1.941 57.074 55.300 -0.277 0.000 1.102 85 M CB -0.178 32.157 32.600 -0.443 0.000 1.336 85 M HN 0.281 nan 8.290 nan 0.000 0.404 86 Y N -1.296 118.966 120.300 -0.064 0.000 2.397 86 Y HA -0.012 4.528 4.550 -0.016 0.000 0.292 86 Y C 1.585 177.393 175.900 -0.153 0.000 1.115 86 Y CA 0.128 58.140 58.100 -0.147 0.000 1.208 86 Y CB 0.341 38.651 38.460 -0.251 0.000 1.046 86 Y HN 0.190 nan 8.280 nan 0.000 0.552 87 L N -1.470 119.773 121.223 0.032 0.000 2.781 87 L HA 0.385 4.714 4.340 -0.018 0.000 0.245 87 L C 1.398 178.308 176.870 0.066 0.000 1.118 87 L CA 0.774 55.640 54.840 0.044 0.000 0.918 87 L CB -0.185 41.930 42.059 0.093 0.000 1.246 87 L HN 0.272 nan 8.230 nan 0.000 0.526 88 G N 1.452 110.284 108.800 0.053 0.000 2.176 88 G HA2 -0.268 3.682 3.960 -0.018 0.000 0.252 88 G HA3 -0.268 3.682 3.960 -0.018 0.000 0.252 88 G C 0.328 175.265 174.900 0.061 0.000 1.024 88 G CA 0.806 45.932 45.100 0.043 0.000 0.755 88 G HN 0.467 nan 8.290 nan 0.000 0.507 89 I N -4.083 116.548 120.570 0.101 0.000 2.969 89 I HA 0.861 5.020 4.170 -0.018 0.000 0.307 89 I C -0.395 175.772 176.117 0.084 0.000 1.149 89 I CA -1.244 60.108 61.300 0.088 0.000 1.008 89 I CB 2.434 40.494 38.000 0.101 0.000 1.232 89 I HN -0.097 nan 8.210 nan 0.000 0.435 90 T N 3.816 118.374 114.554 0.007 0.000 3.064 90 T HA 0.419 4.759 4.350 -0.018 0.000 0.367 90 T C -2.508 172.120 174.700 -0.120 0.000 1.202 90 T CA -0.903 61.174 62.100 -0.037 0.000 1.133 90 T CB 0.638 69.496 68.868 -0.017 0.000 1.074 90 T HN 0.508 nan 8.240 nan 0.000 0.519 91 P HA 0.191 nan 4.420 nan 0.000 0.269 91 P C -0.043 177.144 177.300 -0.189 0.000 1.209 91 P CA -0.320 62.604 63.100 -0.292 0.000 0.776 91 P CB 0.542 31.905 31.700 -0.563 0.000 0.876 92 S N 1.797 117.416 115.700 -0.135 0.000 2.584 92 S HA 0.482 4.941 4.470 -0.018 0.000 0.273 92 S C 0.272 174.818 174.600 -0.091 0.000 1.311 92 S CA -0.817 57.329 58.200 -0.090 0.000 1.034 92 S CB 0.379 63.544 63.200 -0.059 0.000 0.939 92 S HN 0.301 nan 8.310 nan 0.000 0.513 93 I N 2.742 123.273 120.570 -0.065 0.000 2.331 93 I HA 0.451 4.610 4.170 -0.018 0.000 0.292 93 I C 0.637 176.726 176.117 -0.047 0.000 0.998 93 I CA -0.143 61.118 61.300 -0.066 0.000 1.267 93 I CB 1.477 39.421 38.000 -0.094 0.000 1.386 93 I HN 0.972 nan 8.210 nan 0.000 0.476 94 T N 0.593 115.092 114.554 -0.092 0.000 2.778 94 T HA 0.413 4.752 4.350 -0.018 0.000 0.293 94 T C -0.190 174.432 174.700 -0.129 0.000 1.144 94 T CA -1.014 61.050 62.100 -0.061 0.000 1.010 94 T CB 1.289 70.136 68.868 -0.035 0.000 1.325 94 T HN 0.700 nan 8.240 nan 0.000 0.515 95 N N -0.401 118.282 118.700 -0.027 0.000 2.714 95 N HA -0.145 4.585 4.740 -0.018 0.000 0.253 95 N C -1.306 174.208 175.510 0.006 0.000 1.024 95 N CA 0.168 53.215 53.050 -0.004 0.000 0.726 95 N CB -1.421 37.044 38.487 -0.037 0.000 0.908 95 N HN 0.611 nan 8.380 nan 0.000 0.542 96 W N 1.803 123.159 121.300 0.093 0.000 2.251 96 W HA 0.122 4.769 4.660 -0.022 0.000 0.327 96 W C 1.163 177.740 176.519 0.097 0.000 1.361 96 W CA -0.326 57.090 57.345 0.118 0.000 1.234 96 W CB 0.471 29.977 29.460 0.077 0.000 1.212 96 W HN 0.139 nan 8.180 nan 0.000 0.557 97 S N 3.793 119.728 115.700 0.392 0.000 2.562 97 S HA 0.110 4.569 4.470 -0.018 0.000 0.281 97 S C -1.577 173.178 174.600 0.259 0.000 1.333 97 S CA -1.057 57.303 58.200 0.266 0.000 1.052 97 S CB 1.115 64.450 63.200 0.225 0.000 0.884 97 S HN 0.335 nan 8.310 nan 0.000 0.506 98 P HA -0.078 nan 4.420 nan 0.000 0.218 98 P C 1.129 178.487 177.300 0.096 0.000 1.146 98 P CA 1.673 64.839 63.100 0.109 0.000 0.820 98 P CB -0.144 31.602 31.700 0.077 0.000 0.778 99 A N -1.231 121.663 122.820 0.123 0.000 2.251 99 A HA 0.420 4.729 4.320 -0.018 0.000 0.209 99 A C 1.667 179.331 177.584 0.133 0.000 1.187 99 A CA 0.697 52.798 52.037 0.106 0.000 0.823 99 A CB -1.178 17.884 19.000 0.104 0.000 0.846 99 A HN 0.236 nan 8.150 nan 0.000 0.486 100 G N 0.677 109.607 108.800 0.215 0.000 2.160 100 G HA2 -0.295 3.655 3.960 -0.018 0.000 0.251 100 G HA3 -0.295 3.655 3.960 -0.018 0.000 0.251 100 G C 0.172 175.374 174.900 0.503 0.000 1.008 100 G CA 0.755 46.028 45.100 0.289 0.000 0.724 100 G HN 0.834 nan 8.290 nan 0.000 0.514 101 D N -0.549 120.116 120.400 0.442 0.000 2.440 101 D HA 0.298 4.927 4.640 -0.018 0.000 0.216 101 D C 0.439 176.989 176.300 0.416 0.000 1.150 101 D CA 0.182 54.386 54.000 0.339 0.000 0.832 101 D CB 0.591 41.523 40.800 0.221 0.000 0.992 101 D HN 0.534 nan 8.370 nan 0.000 0.502 102 E N -0.147 120.400 120.200 0.577 0.000 2.347 102 E HA 0.466 4.805 4.350 -0.018 0.000 0.285 102 E C -1.683 174.986 176.600 0.115 0.000 0.925 102 E CA -0.852 55.742 56.400 0.322 0.000 0.779 102 E CB 1.675 31.470 29.700 0.159 0.000 1.233 102 E HN 0.056 nan 8.360 nan 0.000 0.414 103 F N -0.209 119.543 119.950 -0.329 0.000 2.711 103 F HA 0.739 5.259 4.527 -0.011 0.000 0.313 103 F C -1.349 174.171 175.800 -0.468 0.000 1.141 103 F CA -0.798 56.734 58.000 -0.781 0.000 0.941 103 F CB 1.490 39.387 39.000 -1.838 0.000 1.349 103 F HN 0.154 nan 8.300 nan 0.000 0.464 104 S N 1.385 116.898 115.700 -0.313 0.000 2.503 104 S HA 0.721 5.181 4.470 -0.018 0.000 0.301 104 S C -0.964 173.552 174.600 -0.139 0.000 1.087 104 S CA -0.744 57.288 58.200 -0.280 0.000 1.042 104 S CB 1.596 64.686 63.200 -0.185 0.000 1.043 104 S HN 0.611 nan 8.310 nan 0.000 0.489 105 L N 3.582 124.680 121.223 -0.209 0.000 2.265 105 L HA 0.480 4.810 4.340 -0.018 0.000 0.289 105 L C -0.732 176.021 176.870 -0.195 0.000 1.033 105 L CA -0.551 54.173 54.840 -0.193 0.000 0.814 105 L CB 0.604 42.493 42.059 -0.282 0.000 1.203 105 L HN 0.412 nan 8.230 nan 0.000 0.423 106 I N 5.163 125.640 120.570 -0.154 0.000 2.336 106 I HA 0.421 4.580 4.170 -0.018 0.000 0.292 106 I C 0.006 176.052 176.117 -0.119 0.000 0.991 106 I CA -0.284 60.948 61.300 -0.114 0.000 1.227 106 I CB 1.403 39.357 38.000 -0.076 0.000 1.366 106 I HN 0.483 nan 8.210 nan 0.000 0.466 107 L N 5.380 126.554 121.223 -0.082 0.000 2.333 107 L HA 0.379 4.709 4.340 -0.018 0.000 0.269 107 L C 1.431 178.289 176.870 -0.020 0.000 1.010 107 L CA -0.540 54.266 54.840 -0.057 0.000 0.818 107 L CB 1.947 43.986 42.059 -0.034 0.000 1.306 107 L HN 0.606 nan 8.230 nan 0.000 0.430 108 E N 0.477 120.667 120.200 -0.017 0.000 2.285 108 E HA -0.064 4.276 4.350 -0.018 0.000 0.194 108 E C -0.155 176.441 176.600 -0.007 0.000 0.997 108 E CA 0.576 56.969 56.400 -0.011 0.000 0.845 108 E CB 0.045 29.736 29.700 -0.014 0.000 0.782 108 E HN 0.752 nan 8.360 nan 0.000 0.491 109 N N 0.082 118.783 118.700 0.002 0.000 3.316 109 N HA 0.065 4.794 4.740 -0.018 0.000 0.300 109 N C -1.376 174.153 175.510 0.033 0.000 1.567 109 N CA -0.977 52.070 53.050 -0.005 0.000 0.821 109 N CB 0.184 38.648 38.487 -0.038 0.000 1.748 109 N HN -0.071 nan 8.380 nan 0.000 0.603 110 N N 0.412 119.120 118.700 0.014 0.000 2.458 110 N HA 0.223 4.952 4.740 -0.018 0.000 0.270 110 N C -1.650 173.912 175.510 0.086 0.000 1.102 110 N CA -1.460 51.631 53.050 0.067 0.000 0.967 110 N CB 0.929 39.418 38.487 0.003 0.000 1.078 110 N HN 0.430 nan 8.380 nan 0.000 0.471 111 P HA -0.039 nan 4.420 nan 0.000 0.223 111 P C 0.994 178.379 177.300 0.141 0.000 1.151 111 P CA 0.998 64.196 63.100 0.164 0.000 0.787 111 P CB 0.546 32.397 31.700 0.252 0.000 0.788 112 L N -1.870 119.428 121.223 0.125 0.000 2.672 112 L HA 0.228 4.558 4.340 -0.018 0.000 0.236 112 L C 0.394 177.343 176.870 0.131 0.000 1.092 112 L CA 0.082 54.986 54.840 0.108 0.000 0.887 112 L CB 0.629 42.634 42.059 -0.090 0.000 1.168 112 L HN -0.306 nan 8.230 nan 0.000 0.502 113 V N -0.379 119.588 119.914 0.088 0.000 2.577 113 V HA 0.254 4.363 4.120 -0.018 0.000 0.303 113 V C -0.215 175.831 176.094 -0.079 0.000 1.042 113 V CA -0.515 61.808 62.300 0.039 0.000 0.872 113 V CB 2.203 34.046 31.823 0.032 0.000 0.998 113 V HN -0.039 nan 8.190 nan 0.000 0.423 114 D N 2.507 122.843 120.400 -0.107 0.000 2.240 114 D HA 0.197 4.827 4.640 -0.018 0.000 0.206 114 D C -0.123 175.749 176.300 -0.714 0.000 0.963 114 D CA 1.539 55.321 54.000 -0.364 0.000 0.863 114 D CB 0.354 40.999 40.800 -0.258 0.000 0.973 114 D HN 0.439 nan 8.370 nan 0.000 0.501 115 F N -0.550 119.343 119.950 -0.095 0.000 2.613 115 F HA 0.366 4.883 4.527 -0.017 0.000 0.310 115 F C -0.326 175.364 175.800 -0.183 0.000 1.085 115 F CA -1.405 56.528 58.000 -0.113 0.000 0.945 115 F CB 1.969 40.929 39.000 -0.066 0.000 1.298 115 F HN -0.363 nan 8.300 nan 0.000 0.455 116 V N -1.525 118.399 119.914 0.016 0.000 2.864 116 V HA 0.618 4.727 4.120 -0.018 0.000 0.314 116 V C -0.634 175.482 176.094 0.036 0.000 1.073 116 V CA -0.887 61.367 62.300 -0.078 0.000 0.956 116 V CB 1.876 33.569 31.823 -0.217 0.000 1.023 116 V HN 0.762 nan 8.190 nan 0.000 0.435 117 E N 2.441 122.673 120.200 0.053 0.000 2.283 117 E HA 0.520 4.859 4.350 -0.018 0.000 0.278 117 E C -1.144 175.494 176.600 0.064 0.000 1.027 117 E CA -0.427 56.008 56.400 0.058 0.000 0.843 117 E CB 1.831 31.573 29.700 0.069 0.000 1.062 117 E HN 0.583 nan 8.360 nan 0.000 0.401 118 L N 4.441 125.689 121.223 0.041 0.000 2.325 118 L HA 0.450 4.779 4.340 -0.018 0.000 0.278 118 L C -1.700 175.184 176.870 0.024 0.000 1.023 118 L CA -1.933 52.928 54.840 0.035 0.000 0.811 118 L CB 0.989 43.064 42.059 0.028 0.000 1.249 118 L HN 0.408 nan 8.230 nan 0.000 0.431 119 P HA 0.146 nan 4.420 nan 0.000 0.276 119 P C -1.121 176.197 177.300 0.030 0.000 1.252 119 P CA -0.536 62.576 63.100 0.021 0.000 0.802 119 P CB 0.798 32.503 31.700 0.009 0.000 1.035 120 D N 0.757 121.179 120.400 0.036 0.000 2.401 120 D HA 0.011 4.640 4.640 -0.018 0.000 0.254 120 D C 0.319 176.615 176.300 -0.007 0.000 1.192 120 D CA 0.361 54.392 54.000 0.051 0.000 0.885 120 D CB -0.096 40.742 40.800 0.063 0.000 1.147 120 D HN 0.148 nan 8.370 nan 0.000 0.478 121 N N 2.336 121.000 118.700 -0.059 0.000 2.197 121 N HA 0.021 4.750 4.740 -0.018 0.000 0.228 121 N C -0.669 174.520 175.510 -0.536 0.000 1.212 121 N CA -0.009 52.877 53.050 -0.272 0.000 0.883 121 N CB 0.292 38.578 38.487 -0.335 0.000 1.107 121 N HN 0.454 nan 8.380 nan 0.000 0.519 122 H N -0.833 118.262 119.070 0.041 0.000 2.825 122 H HA 0.127 4.672 4.556 -0.018 0.000 0.226 122 H C 1.273 176.591 175.328 -0.017 0.000 1.414 122 H CA -0.171 55.885 56.048 0.013 0.000 1.198 122 H CB 0.487 30.271 29.762 0.037 0.000 2.013 122 H HN 0.035 nan 8.280 nan 0.000 0.530 123 S N -1.014 114.714 115.700 0.048 0.000 2.382 123 S HA -0.169 4.290 4.470 -0.018 0.000 0.228 123 S C 1.811 176.398 174.600 -0.023 0.000 1.027 123 S CA 1.574 59.790 58.200 0.028 0.000 0.991 123 S CB -0.019 63.189 63.200 0.013 0.000 0.823 123 S HN 0.277 nan 8.310 nan 0.000 0.469 124 S N 0.992 116.670 115.700 -0.035 0.000 2.558 124 S HA 0.327 4.786 4.470 -0.018 0.000 0.217 124 S C 0.320 174.840 174.600 -0.133 0.000 0.975 124 S CA -0.335 57.827 58.200 -0.065 0.000 0.912 124 S CB -0.381 62.795 63.200 -0.040 0.000 0.776 124 S HN 0.474 nan 8.310 nan 0.000 0.526 125 L N 2.570 123.675 121.223 -0.197 0.000 2.410 125 L HA 0.313 4.642 4.340 -0.018 0.000 0.273 125 L C -0.566 175.923 176.870 -0.634 0.000 1.144 125 L CA 0.394 55.014 54.840 -0.366 0.000 0.863 125 L CB 0.066 41.886 42.059 -0.397 0.000 1.140 125 L HN 0.110 nan 8.230 nan 0.000 0.463 126 I N 6.965 127.269 120.570 -0.443 0.000 2.276 126 I HA 0.066 4.225 4.170 -0.018 0.000 0.290 126 I C 0.143 176.030 176.117 -0.383 0.000 1.109 126 I CA -0.258 60.791 61.300 -0.418 0.000 1.229 126 I CB 0.112 37.995 38.000 -0.196 0.000 1.452 126 I HN 0.696 nan 8.210 nan 0.000 0.497 127 Y N 2.460 122.648 120.300 -0.187 0.000 2.193 127 Y HA -0.219 4.321 4.550 -0.017 0.000 0.285 127 Y C 2.008 177.924 175.900 0.028 0.000 1.166 127 Y CA 0.985 59.027 58.100 -0.097 0.000 1.181 127 Y CB -0.172 38.234 38.460 -0.089 0.000 0.976 127 Y HN 0.445 nan 8.280 nan 0.000 0.520 128 S N -0.290 115.402 115.700 -0.013 0.000 2.562 128 S HA 0.060 4.519 4.470 -0.018 0.000 0.246 128 S C 1.083 175.783 174.600 0.167 0.000 1.056 128 S CA -0.369 57.885 58.200 0.089 0.000 1.042 128 S CB -0.467 62.761 63.200 0.045 0.000 0.822 128 S HN 0.442 nan 8.310 nan 0.000 0.465 129 N N 1.363 120.142 118.700 0.131 0.000 2.348 129 N HA -0.098 4.632 4.740 -0.018 0.000 0.185 129 N C 1.776 177.418 175.510 0.221 0.000 1.019 129 N CA 0.611 53.783 53.050 0.204 0.000 0.880 129 N CB -0.075 38.468 38.487 0.092 0.000 0.965 129 N HN 0.432 nan 8.380 nan 0.000 0.437 130 L N 0.778 122.141 121.223 0.235 0.000 2.079 130 L HA -0.169 4.160 4.340 -0.018 0.000 0.210 130 L C 2.185 179.125 176.870 0.117 0.000 1.081 130 L CA 1.035 55.990 54.840 0.191 0.000 0.752 130 L CB -0.320 41.900 42.059 0.268 0.000 0.896 130 L HN 0.184 nan 8.230 nan 0.000 0.433 131 L N -0.658 120.639 121.223 0.122 0.000 2.131 131 L HA -0.228 4.102 4.340 -0.018 0.000 0.210 131 L C 2.407 179.316 176.870 0.065 0.000 1.092 131 L CA 1.818 56.703 54.840 0.074 0.000 0.759 131 L CB -0.853 41.295 42.059 0.149 0.000 0.903 131 L HN 0.405 nan 8.230 nan 0.000 0.435 132 C N -0.408 118.973 119.300 0.135 0.000 2.446 132 C HA -0.006 4.444 4.460 -0.018 0.000 0.277 132 C C 2.777 177.814 174.990 0.078 0.000 1.275 132 C CA 0.520 59.584 59.018 0.076 0.000 1.727 132 C CB -1.891 25.921 27.740 0.120 0.000 2.010 132 C HN 0.730 nan 8.230 nan 0.000 0.486 133 G N 0.559 109.423 108.800 0.108 0.000 2.421 133 G HA2 -0.153 3.797 3.960 -0.018 0.000 0.216 133 G HA3 -0.153 3.797 3.960 -0.018 0.000 0.216 133 G C 1.688 176.631 174.900 0.072 0.000 1.171 133 G CA 1.292 46.477 45.100 0.142 0.000 0.775 133 G HN 0.369 nan 8.290 nan 0.000 0.543 134 V N 1.145 121.060 119.914 0.002 0.000 2.252 134 V HA -0.236 3.873 4.120 -0.018 0.000 0.249 134 V C 2.969 178.991 176.094 -0.120 0.000 1.056 134 V CA 1.941 64.181 62.300 -0.101 0.000 1.022 134 V CB -0.629 31.101 31.823 -0.155 0.000 0.641 134 V HN 0.363 nan 8.190 nan 0.000 0.445 135 L N -0.640 120.535 121.223 -0.079 0.000 2.013 135 L HA -0.251 4.079 4.340 -0.018 0.000 0.212 135 L C 2.748 179.613 176.870 -0.009 0.000 1.073 135 L CA 2.245 57.053 54.840 -0.052 0.000 0.753 135 L CB -0.626 41.422 42.059 -0.019 0.000 0.890 135 L HN 0.261 nan 8.230 nan 0.000 0.432 136 R N -0.031 120.493 120.500 0.039 0.000 2.073 136 R HA -0.140 4.189 4.340 -0.018 0.000 0.234 136 R C 2.283 178.603 176.300 0.033 0.000 1.134 136 R CA 1.526 57.690 56.100 0.106 0.000 0.952 136 R CB -0.540 29.883 30.300 0.204 0.000 0.850 136 R HN 0.407 nan 8.270 nan 0.000 0.433 137 G N -0.222 108.473 108.800 -0.175 0.000 2.418 137 G HA2 -0.263 3.686 3.960 -0.018 0.000 0.217 137 G HA3 -0.263 3.686 3.960 -0.018 0.000 0.217 137 G C 1.482 176.134 174.900 -0.412 0.000 1.158 137 G CA 0.747 45.388 45.100 -0.764 0.000 0.771 137 G HN 0.484 nan 8.290 nan 0.000 0.545 138 A N 0.342 123.018 122.820 -0.240 0.000 1.930 138 A HA 0.184 4.494 4.320 -0.018 0.000 0.217 138 A C 2.407 179.954 177.584 -0.063 0.000 1.175 138 A CA 1.082 53.027 52.037 -0.152 0.000 0.627 138 A CB -0.309 18.596 19.000 -0.158 0.000 0.815 138 A HN 0.349 nan 8.150 nan 0.000 0.443 139 L N -0.961 120.253 121.223 -0.015 0.000 2.156 139 L HA -0.121 4.209 4.340 -0.018 0.000 0.208 139 L C 2.523 179.440 176.870 0.079 0.000 1.095 139 L CA 1.421 56.304 54.840 0.072 0.000 0.770 139 L CB -0.416 41.731 42.059 0.147 0.000 0.914 139 L HN 0.589 nan 8.230 nan 0.000 0.439 140 E N 0.383 120.613 120.200 0.049 0.000 2.130 140 E HA -0.267 4.072 4.350 -0.018 0.000 0.196 140 E C 2.198 178.827 176.600 0.049 0.000 0.998 140 E CA 1.337 57.780 56.400 0.072 0.000 0.806 140 E CB 0.101 29.874 29.700 0.122 0.000 0.738 140 E HN 0.306 nan 8.360 nan 0.000 0.459 141 M N 0.453 120.054 119.600 0.002 0.000 2.476 141 M HA -0.054 4.415 4.480 -0.018 0.000 0.262 141 M C 1.810 178.137 176.300 0.046 0.000 1.079 141 M CA 0.729 56.035 55.300 0.011 0.000 1.104 141 M CB -0.048 32.536 32.600 -0.025 0.000 1.409 141 M HN 0.188 nan 8.290 nan 0.000 0.467 142 V N -2.470 117.484 119.914 0.067 0.000 3.170 142 V HA 0.250 4.359 4.120 -0.018 0.000 0.354 142 V C 0.044 176.205 176.094 0.111 0.000 1.350 142 V CA -0.217 62.138 62.300 0.091 0.000 1.244 142 V CB -0.397 31.491 31.823 0.107 0.000 1.222 142 V HN 0.479 nan 8.190 nan 0.000 0.478 143 Q N -0.730 119.131 119.800 0.102 0.000 2.493 143 Q HA -0.171 4.158 4.340 -0.018 0.000 0.260 143 Q C -0.070 176.020 176.000 0.150 0.000 0.905 143 Q CA 1.685 57.554 55.803 0.110 0.000 1.140 143 Q CB -2.005 26.794 28.738 0.101 0.000 1.435 143 Q HN 0.837 nan 8.270 nan 0.000 0.581 144 M N 0.133 119.836 119.600 0.172 0.000 2.072 144 M HA 0.617 5.086 4.480 -0.018 0.000 0.331 144 M C -0.128 176.245 176.300 0.122 0.000 1.004 144 M CA -0.526 54.914 55.300 0.233 0.000 0.952 144 M CB 1.596 34.413 32.600 0.361 0.000 1.511 144 M HN 0.191 nan 8.290 nan 0.000 0.422 145 A N 3.950 126.763 122.820 -0.010 0.000 2.396 145 A HA 0.574 4.883 4.320 -0.018 0.000 0.279 145 A C -0.013 177.488 177.584 -0.139 0.000 1.165 145 A CA -0.461 51.533 52.037 -0.072 0.000 0.824 145 A CB -0.058 18.860 19.000 -0.136 0.000 1.100 145 A HN 0.789 nan 8.150 nan 0.000 0.516 146 V N 0.337 120.244 119.914 -0.012 0.000 3.141 146 V HA 0.834 4.944 4.120 -0.018 0.000 0.312 146 V C -0.560 175.542 176.094 0.014 0.000 1.157 146 V CA -0.842 61.464 62.300 0.011 0.000 1.041 146 V CB 1.892 33.825 31.823 0.183 0.000 1.071 146 V HN 0.889 nan 8.190 nan 0.000 0.441 147 E N 1.029 121.234 120.200 0.009 0.000 2.234 147 E HA 0.757 5.096 4.350 -0.018 0.000 0.266 147 E C -0.944 175.648 176.600 -0.013 0.000 0.877 147 E CA -0.808 55.590 56.400 -0.003 0.000 0.758 147 E CB 2.054 31.736 29.700 -0.029 0.000 1.170 147 E HN 1.323 nan 8.360 nan 0.000 0.415 148 A N 4.707 127.516 122.820 -0.017 0.000 2.342 148 A HA 0.643 4.952 4.320 -0.018 0.000 0.323 148 A C -0.959 176.588 177.584 -0.063 0.000 1.125 148 A CA -0.667 51.327 52.037 -0.070 0.000 0.785 148 A CB 1.263 20.227 19.000 -0.060 0.000 1.221 148 A HN 0.553 nan 8.150 nan 0.000 0.463 149 K N 2.411 122.739 120.400 -0.119 0.000 2.550 149 K HA 0.451 4.760 4.320 -0.018 0.000 0.252 149 K C -1.823 174.720 176.600 -0.094 0.000 0.943 149 K CA -0.538 55.721 56.287 -0.046 0.000 0.806 149 K CB 1.033 33.523 32.500 -0.016 0.000 1.289 149 K HN 0.516 nan 8.250 nan 0.000 0.435 150 F N 3.559 123.499 119.950 -0.018 0.000 2.541 150 F HA 0.002 4.523 4.527 -0.010 0.000 0.378 150 F C 1.530 177.318 175.800 -0.019 0.000 1.068 150 F CA 0.153 58.146 58.000 -0.012 0.000 1.199 150 F CB 1.048 40.055 39.000 0.011 0.000 1.091 150 F HN 0.379 nan 8.300 nan 0.000 0.555 151 V N -0.339 119.638 119.914 0.106 0.000 3.645 151 V HA 0.312 4.422 4.120 -0.018 0.000 0.275 151 V C 0.145 176.283 176.094 0.074 0.000 1.356 151 V CA 0.185 62.523 62.300 0.063 0.000 1.051 151 V CB -0.286 31.539 31.823 0.003 0.000 0.828 151 V HN 0.717 nan 8.190 nan 0.000 0.441 152 Q N 0.464 120.329 119.800 0.109 0.000 2.421 152 Q HA 0.629 4.958 4.340 -0.018 0.000 0.280 152 Q C -1.887 174.219 176.000 0.176 0.000 1.085 152 Q CA -0.495 55.371 55.803 0.105 0.000 0.807 152 Q CB 2.826 31.600 28.738 0.060 0.000 1.405 152 Q HN 0.359 nan 8.270 nan 0.000 0.419 153 D N 0.003 120.481 120.400 0.130 0.000 2.970 153 D HA 0.118 4.747 4.640 -0.018 0.000 0.230 153 D C 0.540 176.885 176.300 0.074 0.000 1.276 153 D CA -0.290 53.787 54.000 0.128 0.000 0.910 153 D CB 1.908 42.766 40.800 0.096 0.000 1.590 153 D HN 0.577 nan 8.370 nan 0.000 0.551 154 T N 1.219 115.804 114.554 0.052 0.000 2.803 154 T HA -0.135 4.204 4.350 -0.018 0.000 0.269 154 T C 2.018 176.715 174.700 -0.005 0.000 1.052 154 T CA 0.750 62.858 62.100 0.014 0.000 1.136 154 T CB -0.229 68.635 68.868 -0.007 0.000 0.864 154 T HN 0.461 nan 8.240 nan 0.000 0.467 155 L N -0.175 121.036 121.223 -0.019 0.000 2.465 155 L HA 0.097 4.427 4.340 -0.018 0.000 0.224 155 L C 2.170 179.066 176.870 0.044 0.000 1.145 155 L CA 0.733 55.533 54.840 -0.066 0.000 0.834 155 L CB -0.270 41.649 42.059 -0.233 0.000 0.944 155 L HN 0.162 nan 8.230 nan 0.000 0.451 156 K N -0.113 120.341 120.400 0.090 0.000 2.372 156 K HA 0.262 4.571 4.320 -0.018 0.000 0.200 156 K C 1.158 177.793 176.600 0.059 0.000 1.022 156 K CA 0.670 57.018 56.287 0.102 0.000 1.125 156 K CB 0.908 33.469 32.500 0.102 0.000 0.855 156 K HN 0.246 nan 8.250 nan 0.000 0.524 157 G N 1.738 110.562 108.800 0.040 0.000 2.159 157 G HA2 -0.179 3.770 3.960 -0.018 0.000 0.227 157 G HA3 -0.179 3.770 3.960 -0.018 0.000 0.227 157 G C -0.300 174.616 174.900 0.026 0.000 0.986 157 G CA -0.209 44.908 45.100 0.028 0.000 0.651 157 G HN 0.258 nan 8.290 nan 0.000 0.523 158 D N -0.213 120.206 120.400 0.031 0.000 2.329 158 D HA 0.457 5.086 4.640 -0.018 0.000 0.246 158 D C 1.647 177.959 176.300 0.020 0.000 1.111 158 D CA 0.404 54.422 54.000 0.029 0.000 0.941 158 D CB 0.807 41.630 40.800 0.040 0.000 1.169 158 D HN 0.165 nan 8.370 nan 0.000 0.441 159 G N 0.044 108.853 108.800 0.016 0.000 2.408 159 G HA2 0.008 3.957 3.960 -0.018 0.000 0.217 159 G HA3 0.008 3.957 3.960 -0.018 0.000 0.217 159 G C 0.655 175.560 174.900 0.008 0.000 1.150 159 G CA 1.101 46.207 45.100 0.009 0.000 0.776 159 G HN 0.411 nan 8.290 nan 0.000 0.542 160 V N -3.705 116.217 119.914 0.013 0.000 3.141 160 V HA 0.763 4.873 4.120 -0.018 0.000 0.312 160 V C -0.488 175.627 176.094 0.036 0.000 1.157 160 V CA -0.958 61.350 62.300 0.013 0.000 1.041 160 V CB 1.545 33.368 31.823 -0.000 0.000 1.071 160 V HN -0.101 nan 8.190 nan 0.000 0.441 161 T N 2.216 116.798 114.554 0.047 0.000 2.837 161 T HA 0.545 4.885 4.350 -0.018 0.000 0.285 161 T C -0.553 174.178 174.700 0.052 0.000 0.984 161 T CA -0.063 62.100 62.100 0.106 0.000 1.049 161 T CB 0.803 69.769 68.868 0.164 0.000 0.947 161 T HN 0.951 nan 8.240 nan 0.000 0.472 162 E N 3.340 123.575 120.200 0.059 0.000 2.241 162 E HA 0.417 4.756 4.350 -0.018 0.000 0.263 162 E C -1.207 175.302 176.600 -0.152 0.000 0.882 162 E CA -0.586 55.782 56.400 -0.054 0.000 0.769 162 E CB 1.004 30.678 29.700 -0.042 0.000 1.185 162 E HN 0.544 nan 8.360 nan 0.000 0.415 163 I N 4.033 124.421 120.570 -0.302 0.000 2.312 163 I HA 0.344 4.503 4.170 -0.018 0.000 0.290 163 I C 0.044 175.947 176.117 -0.357 0.000 1.008 163 I CA -0.782 60.248 61.300 -0.451 0.000 1.226 163 I CB 1.122 38.779 38.000 -0.572 0.000 1.371 163 I HN 0.329 nan 8.210 nan 0.000 0.468 164 R N 7.138 127.459 120.500 -0.298 0.000 2.357 164 R HA 0.508 4.838 4.340 -0.018 0.000 0.296 164 R C -0.926 175.163 176.300 -0.352 0.000 1.052 164 R CA -0.039 55.880 56.100 -0.302 0.000 0.988 164 R CB 0.671 30.863 30.300 -0.181 0.000 1.025 164 R HN 0.427 nan 8.270 nan 0.000 0.469 165 M N 4.636 123.918 119.600 -0.529 0.000 2.253 165 M HA 0.448 4.918 4.480 -0.018 0.000 0.314 165 M C -0.632 175.593 176.300 -0.125 0.000 1.019 165 M CA -0.331 54.699 55.300 -0.450 0.000 0.932 165 M CB 1.882 33.846 32.600 -1.061 0.000 1.606 165 M HN 0.497 nan 8.290 nan 0.000 0.430 166 R N 1.870 122.395 120.500 0.043 0.000 2.534 166 R HA 0.513 4.843 4.340 -0.018 0.000 0.301 166 R C -1.097 175.194 176.300 -0.016 0.000 0.961 166 R CA -0.608 55.531 56.100 0.065 0.000 0.871 166 R CB 2.441 32.735 30.300 -0.011 0.000 1.170 166 R HN 0.532 nan 8.270 nan 0.000 0.446 167 F N 4.832 124.495 119.950 -0.479 0.000 2.421 167 F HA 0.187 4.736 4.527 0.037 0.000 0.358 167 F C 0.524 176.154 175.800 -0.284 0.000 1.115 167 F CA -0.437 57.165 58.000 -0.663 0.000 1.160 167 F CB 0.551 38.806 39.000 -1.240 0.000 1.123 167 F HN 0.446 nan 8.300 nan 0.000 0.508 168 I N 4.670 124.741 120.570 -0.832 0.000 2.499 168 I HA 0.207 4.367 4.170 -0.018 0.000 0.243 168 I C 0.705 176.315 176.117 -0.846 0.000 1.085 168 I CA 0.711 61.641 61.300 -0.618 0.000 1.422 168 I CB -0.834 36.962 38.000 -0.340 0.000 1.165 168 I HN 0.526 nan 8.210 nan 0.000 0.440 169 R N -0.437 119.455 120.500 -1.014 0.000 2.734 169 R HA 0.482 4.811 4.340 -0.018 0.000 0.271 169 R C -0.490 175.543 176.300 -0.446 0.000 1.021 169 R CA -0.843 54.881 56.100 -0.626 0.000 0.893 169 R CB 2.263 32.408 30.300 -0.258 0.000 1.244 169 R HN -0.017 nan 8.270 nan 0.000 0.464 170 R N 0.938 121.448 120.500 0.017 0.000 2.490 170 R HA 0.401 4.730 4.340 -0.018 0.000 0.278 170 R C 0.090 176.423 176.300 0.056 0.000 1.069 170 R CA -0.251 55.943 56.100 0.157 0.000 1.080 170 R CB 0.683 31.117 30.300 0.224 0.000 1.030 170 R HN 0.377 nan 8.270 nan 0.000 0.491 171 I N 0.000 120.611 120.570 0.069 0.000 2.984 171 I HA 0.000 4.159 4.170 -0.018 0.000 0.288 171 I CA 0.000 61.328 61.300 0.047 0.000 1.566 171 I CB 0.000 38.032 38.000 0.053 0.000 1.214 171 I HN 0.000 nan 8.210 nan 0.000 0.494