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 3eok_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHWTAEEKQL ITGLWGKVNV ADCGAEALAR LLIVYPWTQR FFASFGNLSS DATA SEQUENCE PTAILGNPMV RAHGKKVLTS FGDAVKNLDN IKNTFAQLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGDIL IIVLAAHFTK DFTPECQAAW QKLVRVVAHA LARKYH 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.967 176.094 -0.212 0.000 1.182 1 V CA 0.000 62.164 62.300 -0.226 0.000 1.235 1 V CB 0.000 31.604 31.823 -0.366 0.000 1.184 2 H N 2.413 121.275 119.070 -0.347 0.000 2.459 2 H HA 0.489 5.054 4.556 0.014 0.000 0.332 2 H C -1.751 173.337 175.328 -0.401 0.000 1.094 2 H CA -0.412 55.483 56.048 -0.255 0.000 1.224 2 H CB 1.319 31.001 29.762 -0.134 0.000 1.449 2 H HN 0.708 nan 8.280 nan 0.000 0.484 3 W N 3.406 124.318 121.300 -0.647 0.000 2.433 3 W HA 0.228 4.896 4.660 0.013 0.000 0.315 3 W C 0.617 176.806 176.519 -0.550 0.000 1.087 3 W CA -0.637 56.440 57.345 -0.447 0.000 1.205 3 W CB 1.527 30.805 29.460 -0.304 0.000 1.288 3 W HN 0.450 nan 8.180 nan 0.000 0.504 4 T N 1.334 115.898 114.554 0.016 0.000 2.849 4 T HA 0.352 4.711 4.350 0.014 0.000 0.284 4 T C 1.243 175.974 174.700 0.053 0.000 1.004 4 T CA 0.295 62.433 62.100 0.063 0.000 1.021 4 T CB 1.102 70.028 68.868 0.097 0.000 1.013 4 T HN 0.551 nan 8.240 nan 0.000 0.527 5 A N 2.327 125.177 122.820 0.051 0.000 1.908 5 A HA -0.082 4.247 4.320 0.014 0.000 0.218 5 A C 2.084 179.681 177.584 0.022 0.000 1.181 5 A CA 2.051 54.106 52.037 0.029 0.000 0.627 5 A CB -0.762 18.258 19.000 0.033 0.000 0.818 5 A HN 0.975 nan 8.150 nan 0.000 0.445 6 E N -0.404 119.816 120.200 0.033 0.000 2.051 6 E HA -0.214 4.144 4.350 0.014 0.000 0.192 6 E C 2.037 178.654 176.600 0.028 0.000 0.991 6 E CA 1.403 57.820 56.400 0.029 0.000 0.799 6 E CB -0.211 29.508 29.700 0.031 0.000 0.748 6 E HN 0.743 nan 8.360 nan 0.000 0.449 7 E N 0.886 121.117 120.200 0.052 0.000 2.085 7 E HA -0.200 4.159 4.350 0.014 0.000 0.194 7 E C 1.994 178.573 176.600 -0.034 0.000 0.994 7 E CA 1.091 57.532 56.400 0.068 0.000 0.801 7 E CB 0.032 29.867 29.700 0.225 0.000 0.743 7 E HN 0.147 nan 8.360 nan 0.000 0.453 8 K N 0.556 120.923 120.400 -0.054 0.000 2.057 8 K HA -0.177 4.151 4.320 0.014 0.000 0.207 8 K C 2.283 178.822 176.600 -0.102 0.000 1.049 8 K CA 1.150 57.343 56.287 -0.156 0.000 0.931 8 K CB -0.102 32.320 32.500 -0.130 0.000 0.714 8 K HN 0.144 nan 8.250 nan 0.000 0.440 9 Q N 0.676 120.454 119.800 -0.038 0.000 2.084 9 Q HA -0.120 4.228 4.340 0.014 0.000 0.202 9 Q C 2.191 178.204 176.000 0.022 0.000 0.978 9 Q CA 1.217 57.018 55.803 -0.003 0.000 0.844 9 Q CB -0.091 28.654 28.738 0.010 0.000 0.898 9 Q HN 0.303 nan 8.270 nan 0.000 0.426 10 L N -0.116 121.122 121.223 0.025 0.000 2.093 10 L HA -0.169 4.179 4.340 0.014 0.000 0.208 10 L C 2.185 179.166 176.870 0.186 0.000 1.085 10 L CA 0.795 55.688 54.840 0.089 0.000 0.755 10 L CB -0.249 41.860 42.059 0.082 0.000 0.904 10 L HN 0.232 nan 8.230 nan 0.000 0.435 11 I N -0.442 120.126 120.570 -0.004 0.000 2.162 11 I HA -0.238 3.941 4.170 0.014 0.000 0.238 11 I C 2.770 178.962 176.117 0.125 0.000 1.076 11 I CA 1.800 63.021 61.300 -0.131 0.000 1.353 11 I CB -0.511 37.121 38.000 -0.613 0.000 1.063 11 I HN 0.356 nan 8.210 nan 0.000 0.408 12 T N -1.224 113.346 114.554 0.027 0.000 2.821 12 T HA -0.072 4.286 4.350 0.014 0.000 0.267 12 T C 2.002 176.815 174.700 0.188 0.000 1.046 12 T CA 1.115 63.284 62.100 0.115 0.000 1.139 12 T CB -1.133 67.751 68.868 0.026 0.000 0.871 12 T HN 0.416 nan 8.240 nan 0.000 0.454 13 G N 1.298 110.179 108.800 0.135 0.000 2.418 13 G HA2 -0.057 3.911 3.960 0.014 0.000 0.217 13 G HA3 -0.057 3.911 3.960 0.014 0.000 0.217 13 G C 1.450 176.413 174.900 0.105 0.000 1.158 13 G CA 0.860 46.025 45.100 0.108 0.000 0.771 13 G HN 0.460 nan 8.290 nan 0.000 0.545 14 L N -0.291 121.024 121.223 0.153 0.000 2.109 14 L HA 0.156 4.504 4.340 0.014 0.000 0.207 14 L C 2.347 179.287 176.870 0.116 0.000 1.086 14 L CA 1.180 56.016 54.840 -0.007 0.000 0.760 14 L CB -0.565 41.458 42.059 -0.059 0.000 0.910 14 L HN 0.502 nan 8.230 nan 0.000 0.437 15 W N 0.244 121.659 121.300 0.191 0.000 2.342 15 W HA -0.199 4.469 4.660 0.013 0.000 0.297 15 W C 1.834 178.413 176.519 0.100 0.000 1.213 15 W CA 1.364 58.823 57.345 0.190 0.000 1.251 15 W CB -0.299 29.292 29.460 0.219 0.000 1.136 15 W HN 0.354 nan 8.180 nan 0.000 0.526 16 G N 0.587 109.405 108.800 0.030 0.000 2.422 16 G HA2 -0.262 3.706 3.960 0.014 0.000 0.218 16 G HA3 -0.262 3.706 3.960 0.014 0.000 0.218 16 G C 1.527 176.366 174.900 -0.102 0.000 1.140 16 G CA 0.732 45.785 45.100 -0.077 0.000 0.775 16 G HN 0.251 nan 8.290 nan 0.000 0.545 17 K N -0.243 120.141 120.400 -0.027 0.000 2.365 17 K HA 0.167 4.495 4.320 0.014 0.000 0.197 17 K C 0.332 177.009 176.600 0.129 0.000 1.042 17 K CA -0.272 56.064 56.287 0.082 0.000 0.987 17 K CB 0.517 33.157 32.500 0.233 0.000 0.779 17 K HN 0.119 nan 8.250 nan 0.000 0.484 18 V N 3.320 123.221 119.914 -0.021 0.000 2.479 18 V HA -0.039 4.090 4.120 0.014 0.000 0.281 18 V C 0.272 176.239 176.094 -0.212 0.000 1.031 18 V CA -0.453 61.816 62.300 -0.050 0.000 1.038 18 V CB 0.503 32.206 31.823 -0.201 0.000 0.981 18 V HN 0.252 nan 8.190 nan 0.000 0.478 19 N N 4.629 123.225 118.700 -0.172 0.000 2.402 19 N HA 0.046 4.794 4.740 0.014 0.000 0.252 19 N C 0.861 176.255 175.510 -0.194 0.000 1.118 19 N CA -0.039 52.900 53.050 -0.185 0.000 0.945 19 N CB 1.642 40.034 38.487 -0.160 0.000 1.147 19 N HN 0.569 nan 8.380 nan 0.000 0.495 20 V N 2.427 122.234 119.914 -0.178 0.000 2.871 20 V HA 0.052 4.181 4.120 0.014 0.000 0.256 20 V C 1.827 177.884 176.094 -0.061 0.000 1.082 20 V CA 1.498 63.732 62.300 -0.109 0.000 1.105 20 V CB -0.794 30.991 31.823 -0.063 0.000 0.713 20 V HN 0.518 nan 8.190 nan 0.000 0.473 21 A N 0.491 123.269 122.820 -0.069 0.000 1.898 21 A HA -0.058 4.270 4.320 0.014 0.000 0.214 21 A C 1.910 179.461 177.584 -0.056 0.000 1.183 21 A CA 1.592 53.603 52.037 -0.044 0.000 0.622 21 A CB -0.600 18.377 19.000 -0.039 0.000 0.824 21 A HN 0.511 nan 8.150 nan 0.000 0.444 22 D N -0.553 119.794 120.400 -0.088 0.000 2.103 22 D HA -0.078 4.570 4.640 0.014 0.000 0.199 22 D C 2.025 178.235 176.300 -0.149 0.000 0.978 22 D CA 1.287 55.233 54.000 -0.090 0.000 0.829 22 D CB -0.518 40.236 40.800 -0.077 0.000 0.981 22 D HN 0.399 nan 8.370 nan 0.000 0.464 23 C N 0.521 119.659 119.300 -0.271 0.000 2.440 23 C HA 0.052 4.520 4.460 0.014 0.000 0.278 23 C C 2.728 177.633 174.990 -0.142 0.000 1.295 23 C CA 0.814 59.636 59.018 -0.328 0.000 1.738 23 C CB -1.104 26.397 27.740 -0.398 0.000 1.987 23 C HN 0.437 nan 8.230 nan 0.000 0.492 24 G N 0.674 109.425 108.800 -0.081 0.000 2.446 24 G HA2 -0.094 3.875 3.960 0.014 0.000 0.217 24 G HA3 -0.094 3.875 3.960 0.014 0.000 0.217 24 G C 1.898 176.800 174.900 0.004 0.000 1.168 24 G CA 1.145 46.239 45.100 -0.010 0.000 0.771 24 G HN 0.602 nan 8.290 nan 0.000 0.551 25 A N 0.496 123.313 122.820 -0.006 0.000 1.902 25 A HA -0.054 4.275 4.320 0.014 0.000 0.217 25 A C 2.175 179.760 177.584 0.001 0.000 1.181 25 A CA 2.085 54.126 52.037 0.007 0.000 0.623 25 A CB -0.493 18.507 19.000 -0.001 0.000 0.818 25 A HN 0.479 nan 8.150 nan 0.000 0.443 26 E N -0.358 119.836 120.200 -0.010 0.000 2.047 26 E HA -0.101 4.257 4.350 0.014 0.000 0.191 26 E C 2.239 178.837 176.600 -0.004 0.000 0.987 26 E CA 0.916 57.316 56.400 -0.000 0.000 0.799 26 E CB -0.240 29.477 29.700 0.029 0.000 0.752 26 E HN 0.537 nan 8.360 nan 0.000 0.449 27 A N 1.032 123.846 122.820 -0.010 0.000 1.883 27 A HA -0.199 4.129 4.320 0.014 0.000 0.217 27 A C 2.133 179.733 177.584 0.027 0.000 1.186 27 A CA 1.401 53.443 52.037 0.008 0.000 0.624 27 A CB -0.677 18.326 19.000 0.004 0.000 0.822 27 A HN 0.363 nan 8.150 nan 0.000 0.444 28 L N -0.620 120.619 121.223 0.027 0.000 2.109 28 L HA 0.042 4.391 4.340 0.014 0.000 0.207 28 L C 2.685 179.530 176.870 -0.042 0.000 1.086 28 L CA 1.887 56.730 54.840 0.006 0.000 0.760 28 L CB -0.616 41.458 42.059 0.025 0.000 0.910 28 L HN 0.345 nan 8.230 nan 0.000 0.437 29 A N -0.343 122.461 122.820 -0.026 0.000 1.877 29 A HA -0.214 4.114 4.320 0.014 0.000 0.216 29 A C 2.410 179.968 177.584 -0.044 0.000 1.186 29 A CA 1.754 53.770 52.037 -0.035 0.000 0.620 29 A CB -0.527 18.462 19.000 -0.019 0.000 0.822 29 A HN 0.468 nan 8.150 nan 0.000 0.443 30 R N -1.179 119.301 120.500 -0.033 0.000 2.120 30 R HA -0.084 4.265 4.340 0.014 0.000 0.234 30 R C 2.086 178.349 176.300 -0.062 0.000 1.123 30 R CA 1.264 57.333 56.100 -0.051 0.000 0.975 30 R CB -0.523 29.757 30.300 -0.034 0.000 0.866 30 R HN 0.501 nan 8.270 nan 0.000 0.446 31 L N 1.081 122.299 121.223 -0.008 0.000 2.012 31 L HA -0.171 4.178 4.340 0.014 0.000 0.210 31 L C 1.947 178.797 176.870 -0.034 0.000 1.073 31 L CA 1.721 56.588 54.840 0.046 0.000 0.748 31 L CB -0.275 41.835 42.059 0.085 0.000 0.891 31 L HN 0.128 nan 8.230 nan 0.000 0.431 32 L N -1.247 119.936 121.223 -0.068 0.000 2.141 32 L HA -0.192 4.157 4.340 0.014 0.000 0.209 32 L C 2.414 179.225 176.870 -0.097 0.000 1.094 32 L CA 1.188 55.980 54.840 -0.080 0.000 0.763 32 L CB -0.433 41.577 42.059 -0.081 0.000 0.908 32 L HN 0.302 nan 8.230 nan 0.000 0.437 33 I N -1.132 119.374 120.570 -0.106 0.000 2.235 33 I HA -0.179 3.999 4.170 0.014 0.000 0.241 33 I C 2.295 178.298 176.117 -0.190 0.000 1.085 33 I CA 0.763 61.994 61.300 -0.115 0.000 1.378 33 I CB -0.089 37.856 38.000 -0.091 0.000 1.076 33 I HN -0.060 nan 8.210 nan 0.000 0.415 34 V N -0.549 119.183 119.914 -0.304 0.000 2.591 34 V HA -0.171 3.957 4.120 0.014 0.000 0.249 34 V C 0.116 175.745 176.094 -0.775 0.000 1.053 34 V CA 1.232 63.201 62.300 -0.552 0.000 1.068 34 V CB -0.587 30.791 31.823 -0.741 0.000 0.689 34 V HN 0.319 nan 8.190 nan 0.000 0.462 35 Y N -0.707 119.393 120.300 -0.334 0.000 2.748 35 Y HA 0.410 4.966 4.550 0.009 0.000 0.359 35 Y C -2.027 173.340 175.900 -0.888 0.000 1.030 35 Y CA -3.020 54.584 58.100 -0.826 0.000 1.169 35 Y CB 0.408 38.253 38.460 -1.024 0.000 1.127 35 Y HN 0.182 nan 8.280 nan 0.000 0.644 36 P HA -0.147 nan 4.420 nan 0.000 0.225 36 P C 1.161 178.458 177.300 -0.006 0.000 1.148 36 P CA 1.304 64.343 63.100 -0.103 0.000 0.779 36 P CB -0.083 31.632 31.700 0.026 0.000 0.780 37 W N -0.015 121.366 121.300 0.136 0.000 2.465 37 W HA -0.079 4.587 4.660 0.010 0.000 0.268 37 W C 1.481 178.088 176.519 0.147 0.000 1.242 37 W CA 1.396 58.802 57.345 0.101 0.000 1.248 37 W CB -2.428 27.082 29.460 0.084 0.000 1.118 37 W HN -0.079 nan 8.180 nan 0.000 0.587 38 T N -1.629 112.839 114.554 -0.144 0.000 3.007 38 T HA -0.170 4.188 4.350 0.014 0.000 0.270 38 T C 1.530 176.441 174.700 0.353 0.000 1.107 38 T CA 1.491 63.714 62.100 0.205 0.000 1.118 38 T CB -0.535 68.389 68.868 0.094 0.000 0.889 38 T HN 0.461 nan 8.240 nan 0.000 0.506 39 Q N 0.600 120.509 119.800 0.182 0.000 2.170 39 Q HA -0.053 4.295 4.340 0.014 0.000 0.203 39 Q C 2.509 178.583 176.000 0.124 0.000 0.976 39 Q CA 1.070 56.978 55.803 0.176 0.000 0.858 39 Q CB -0.282 28.508 28.738 0.086 0.000 0.907 39 Q HN 0.549 nan 8.270 nan 0.000 0.433 40 R N 0.199 120.712 120.500 0.022 0.000 2.139 40 R HA -0.179 4.169 4.340 0.014 0.000 0.243 40 R C 1.423 177.571 176.300 -0.254 0.000 1.145 40 R CA 1.342 57.352 56.100 -0.150 0.000 0.976 40 R CB -0.098 30.030 30.300 -0.285 0.000 0.866 40 R HN 0.211 nan 8.270 nan 0.000 0.449 41 F N -1.189 118.682 119.950 -0.132 0.000 2.558 41 F HA 0.012 4.546 4.527 0.012 0.000 0.298 41 F C 0.796 176.157 175.800 -0.732 0.000 1.119 41 F CA 0.689 58.430 58.000 -0.431 0.000 1.451 41 F CB 0.268 38.908 39.000 -0.600 0.000 1.091 41 F HN -0.050 nan 8.300 nan 0.000 0.563 42 F N -1.421 118.443 119.950 -0.143 0.000 2.764 42 F HA 0.432 4.966 4.527 0.012 0.000 0.310 42 F C 1.647 177.311 175.800 -0.228 0.000 1.124 42 F CA -0.352 57.354 58.000 -0.490 0.000 1.252 42 F CB -0.716 37.859 39.000 -0.709 0.000 1.010 42 F HN -0.103 nan 8.300 nan 0.000 0.518 43 A N 0.232 123.059 122.820 0.010 0.000 1.948 43 A HA -0.241 4.088 4.320 0.014 0.000 0.220 43 A C 2.369 180.029 177.584 0.126 0.000 1.177 43 A CA 2.273 54.345 52.037 0.059 0.000 0.636 43 A CB -0.933 18.076 19.000 0.014 0.000 0.815 43 A HN 0.382 nan 8.150 nan 0.000 0.449 44 S N -1.422 114.371 115.700 0.156 0.000 2.595 44 S HA 0.042 4.521 4.470 0.014 0.000 0.235 44 S C 1.290 176.132 174.600 0.403 0.000 0.974 44 S CA 0.473 58.813 58.200 0.233 0.000 0.942 44 S CB -0.873 62.451 63.200 0.208 0.000 0.766 44 S HN 0.521 nan 8.310 nan 0.000 0.536 45 F N 2.085 122.098 119.950 0.105 0.000 2.811 45 F HA 0.290 4.826 4.527 0.015 0.000 0.301 45 F C 2.010 177.848 175.800 0.063 0.000 1.151 45 F CA -0.071 57.986 58.000 0.095 0.000 1.412 45 F CB -0.086 38.986 39.000 0.120 0.000 1.113 45 F HN 0.572 nan 8.300 nan 0.000 0.579 46 G N 0.924 109.859 108.800 0.226 0.000 2.603 46 G HA2 -0.326 3.643 3.960 0.014 0.000 0.245 46 G HA3 -0.326 3.643 3.960 0.014 0.000 0.245 46 G C -0.436 174.531 174.900 0.113 0.000 1.195 46 G CA -0.390 44.787 45.100 0.129 0.000 0.953 46 G HN 0.229 nan 8.290 nan 0.000 0.566 47 N N 1.670 120.421 118.700 0.084 0.000 2.405 47 N HA 0.463 5.211 4.740 0.014 0.000 0.260 47 N C 0.748 176.300 175.510 0.070 0.000 1.152 47 N CA 0.083 53.172 53.050 0.064 0.000 0.948 47 N CB 0.039 38.552 38.487 0.044 0.000 1.111 47 N HN 0.512 nan 8.380 nan 0.000 0.485 48 L N 2.297 123.559 121.223 0.065 0.000 3.202 48 L HA 0.145 4.493 4.340 0.014 0.000 0.278 48 L C 1.551 178.443 176.870 0.036 0.000 1.268 48 L CA -0.121 54.753 54.840 0.056 0.000 1.034 48 L CB 0.025 42.126 42.059 0.069 0.000 1.407 48 L HN 0.520 nan 8.230 nan 0.000 0.581 49 S N -1.038 114.681 115.700 0.031 0.000 2.436 49 S HA 0.014 4.493 4.470 0.014 0.000 0.228 49 S C 0.895 175.505 174.600 0.016 0.000 1.014 49 S CA 0.467 58.682 58.200 0.024 0.000 0.950 49 S CB 0.096 63.310 63.200 0.023 0.000 0.784 49 S HN 0.438 nan 8.310 nan 0.000 0.504 50 S N -0.436 115.271 115.700 0.012 0.000 2.618 50 S HA 0.632 5.111 4.470 0.014 0.000 0.277 50 S C -2.778 171.821 174.600 -0.001 0.000 1.138 50 S CA -1.340 56.862 58.200 0.004 0.000 0.844 50 S CB 1.327 64.529 63.200 0.003 0.000 1.127 50 S HN -0.073 nan 8.310 nan 0.000 0.474 51 P HA -0.185 nan 4.420 nan 0.000 0.216 51 P C 1.834 179.127 177.300 -0.011 0.000 1.154 51 P CA 2.675 65.765 63.100 -0.016 0.000 0.865 51 P CB -0.361 31.326 31.700 -0.022 0.000 0.789 52 T N -3.061 111.488 114.554 -0.008 0.000 2.777 52 T HA -0.063 4.295 4.350 0.014 0.000 0.266 52 T C 1.931 176.631 174.700 -0.001 0.000 1.040 52 T CA 1.260 63.356 62.100 -0.006 0.000 1.141 52 T CB -1.232 67.633 68.868 -0.006 0.000 0.868 52 T HN 0.017 nan 8.240 nan 0.000 0.444 53 A N 1.472 124.294 122.820 0.004 0.000 1.933 53 A HA 0.141 4.470 4.320 0.014 0.000 0.218 53 A C 2.407 180.002 177.584 0.017 0.000 1.175 53 A CA 1.304 53.348 52.037 0.012 0.000 0.628 53 A CB -0.847 18.163 19.000 0.017 0.000 0.814 53 A HN 0.594 nan 8.150 nan 0.000 0.444 54 I N -0.573 120.006 120.570 0.014 0.000 2.179 54 I HA -0.265 3.914 4.170 0.014 0.000 0.242 54 I C 2.390 178.514 176.117 0.011 0.000 1.088 54 I CA 1.203 62.513 61.300 0.016 0.000 1.357 54 I CB -0.317 37.683 38.000 -0.001 0.000 1.051 54 I HN 0.279 nan 8.210 nan 0.000 0.409 55 L N 0.208 121.431 121.223 0.000 0.000 2.083 55 L HA -0.137 4.211 4.340 0.014 0.000 0.209 55 L C 2.098 178.968 176.870 0.001 0.000 1.083 55 L CA 1.485 56.324 54.840 -0.003 0.000 0.752 55 L CB -0.579 41.474 42.059 -0.009 0.000 0.899 55 L HN 0.322 nan 8.230 nan 0.000 0.433 56 G N -1.618 107.184 108.800 0.003 0.000 3.434 56 G HA2 -0.049 3.919 3.960 0.014 0.000 0.258 56 G HA3 -0.049 3.919 3.960 0.014 0.000 0.258 56 G C 0.254 175.157 174.900 0.006 0.000 1.128 56 G CA -0.345 44.756 45.100 0.002 0.000 0.792 56 G HN 0.109 nan 8.290 nan 0.000 0.539 57 N N 1.205 119.914 118.700 0.015 0.000 2.442 57 N HA 0.173 4.922 4.740 0.014 0.000 0.265 57 N C -1.589 173.923 175.510 0.003 0.000 1.138 57 N CA -1.587 51.475 53.050 0.020 0.000 0.956 57 N CB 2.356 40.875 38.487 0.053 0.000 1.067 57 N HN -0.128 nan 8.380 nan 0.000 0.474 58 P HA -0.026 nan 4.420 nan 0.000 0.216 58 P C 1.470 178.724 177.300 -0.078 0.000 1.153 58 P CA 1.416 64.493 63.100 -0.039 0.000 0.844 58 P CB 0.254 31.930 31.700 -0.041 0.000 0.787 59 M N -1.295 118.212 119.600 -0.156 0.000 2.229 59 M HA -0.108 4.380 4.480 0.014 0.000 0.264 59 M C 1.932 178.067 176.300 -0.275 0.000 1.063 59 M CA 1.377 56.447 55.300 -0.384 0.000 1.114 59 M CB -0.887 31.263 32.600 -0.750 0.000 1.387 59 M HN -0.208 nan 8.290 nan 0.000 0.420 60 V N 0.589 120.509 119.914 0.009 0.000 2.255 60 V HA -0.294 3.834 4.120 0.014 0.000 0.247 60 V C 2.347 178.507 176.094 0.110 0.000 1.051 60 V CA 1.919 64.328 62.300 0.180 0.000 1.018 60 V CB -0.773 31.123 31.823 0.123 0.000 0.641 60 V HN 0.444 nan 8.190 nan 0.000 0.445 61 R N 0.199 120.724 120.500 0.043 0.000 2.094 61 R HA -0.222 4.127 4.340 0.014 0.000 0.239 61 R C 2.442 178.765 176.300 0.039 0.000 1.137 61 R CA 1.820 57.937 56.100 0.028 0.000 0.943 61 R CB -0.786 29.517 30.300 0.004 0.000 0.850 61 R HN 0.551 nan 8.270 nan 0.000 0.433 62 A N 0.234 123.067 122.820 0.022 0.000 1.898 62 A HA -0.225 4.104 4.320 0.014 0.000 0.216 62 A C 1.970 179.605 177.584 0.085 0.000 1.181 62 A CA 1.802 53.855 52.037 0.027 0.000 0.620 62 A CB -0.741 18.251 19.000 -0.013 0.000 0.819 62 A HN 0.460 nan 8.150 nan 0.000 0.442 63 H N -0.420 118.690 119.070 0.067 0.000 2.353 63 H HA -0.025 4.540 4.556 0.014 0.000 0.300 63 H C 2.159 177.593 175.328 0.176 0.000 1.090 63 H CA 1.905 58.071 56.048 0.197 0.000 1.327 63 H CB -0.474 29.559 29.762 0.452 0.000 1.383 63 H HN 0.358 nan 8.280 nan 0.000 0.508 64 G N 0.491 109.381 108.800 0.151 0.000 2.440 64 G HA2 -0.365 3.603 3.960 0.014 0.000 0.218 64 G HA3 -0.365 3.603 3.960 0.014 0.000 0.218 64 G C 1.689 176.613 174.900 0.040 0.000 1.154 64 G CA 0.916 46.065 45.100 0.081 0.000 0.767 64 G HN 0.479 nan 8.290 nan 0.000 0.552 65 K N 0.622 121.042 120.400 0.033 0.000 2.020 65 K HA -0.145 4.183 4.320 0.014 0.000 0.212 65 K C 2.472 179.102 176.600 0.050 0.000 1.050 65 K CA 1.621 57.930 56.287 0.036 0.000 0.929 65 K CB -0.211 32.303 32.500 0.023 0.000 0.714 65 K HN 0.230 nan 8.250 nan 0.000 0.443 66 K N 0.290 120.692 120.400 0.003 0.000 2.097 66 K HA -0.107 4.221 4.320 0.014 0.000 0.206 66 K C 2.112 178.721 176.600 0.015 0.000 1.049 66 K CA 1.413 57.698 56.287 -0.003 0.000 0.933 66 K CB -0.137 32.338 32.500 -0.042 0.000 0.717 66 K HN 0.024 nan 8.250 nan 0.000 0.442 67 V N 1.783 121.670 119.914 -0.046 0.000 2.255 67 V HA -0.260 3.869 4.120 0.014 0.000 0.247 67 V C 2.247 178.542 176.094 0.336 0.000 1.051 67 V CA 1.593 63.961 62.300 0.112 0.000 1.018 67 V CB -0.414 31.487 31.823 0.129 0.000 0.641 67 V HN 0.239 nan 8.190 nan 0.000 0.445 68 L N 0.742 122.149 121.223 0.307 0.000 2.093 68 L HA -0.129 4.219 4.340 0.014 0.000 0.208 68 L C 2.790 179.998 176.870 0.564 0.000 1.085 68 L CA 2.714 57.811 54.840 0.427 0.000 0.755 68 L CB -1.100 41.093 42.059 0.224 0.000 0.904 68 L HN 0.658 nan 8.230 nan 0.000 0.435 69 T N -3.607 111.181 114.554 0.391 0.000 2.881 69 T HA -0.148 4.210 4.350 0.014 0.000 0.270 69 T C 1.945 176.828 174.700 0.304 0.000 1.068 69 T CA 1.292 63.634 62.100 0.404 0.000 1.131 69 T CB -0.761 68.244 68.868 0.228 0.000 0.871 69 T HN 0.490 nan 8.240 nan 0.000 0.479 70 S N -0.259 115.575 115.700 0.224 0.000 2.561 70 S HA 0.136 4.614 4.470 0.014 0.000 0.225 70 S C 1.479 176.127 174.600 0.079 0.000 0.977 70 S CA -0.181 58.067 58.200 0.080 0.000 0.926 70 S CB -1.025 62.184 63.200 0.015 0.000 0.769 70 S HN 0.505 nan 8.310 nan 0.000 0.533 71 F N 2.301 122.294 119.950 0.071 0.000 2.367 71 F HA 0.233 4.768 4.527 0.013 0.000 0.298 71 F C 2.619 178.119 175.800 -0.500 0.000 1.094 71 F CA 0.625 58.561 58.000 -0.107 0.000 1.409 71 F CB -0.676 38.281 39.000 -0.073 0.000 1.064 71 F HN 0.392 nan 8.300 nan 0.000 0.528 72 G N -0.257 108.288 108.800 -0.425 0.000 2.422 72 G HA2 -0.242 3.726 3.960 0.014 0.000 0.218 72 G HA3 -0.242 3.726 3.960 0.014 0.000 0.218 72 G C 1.401 176.149 174.900 -0.253 0.000 1.146 72 G CA 1.072 45.855 45.100 -0.530 0.000 0.769 72 G HN 0.196 nan 8.290 nan 0.000 0.547 73 D N 1.104 121.423 120.400 -0.136 0.000 2.133 73 D HA -0.107 4.542 4.640 0.014 0.000 0.195 73 D C 2.801 179.034 176.300 -0.113 0.000 0.997 73 D CA 1.328 55.243 54.000 -0.142 0.000 0.840 73 D CB -0.375 40.281 40.800 -0.241 0.000 0.947 73 D HN 0.329 nan 8.370 nan 0.000 0.452 74 A N 0.643 123.437 122.820 -0.044 0.000 1.873 74 A HA -0.122 4.206 4.320 0.014 0.000 0.215 74 A C 2.589 180.020 177.584 -0.254 0.000 1.186 74 A CA 1.292 53.298 52.037 -0.053 0.000 0.616 74 A CB -0.754 18.202 19.000 -0.072 0.000 0.823 74 A HN 0.144 nan 8.150 nan 0.000 0.442 75 V N 0.268 119.949 119.914 -0.389 0.000 2.332 75 V HA -0.304 3.824 4.120 0.014 0.000 0.248 75 V C 2.471 178.376 176.094 -0.315 0.000 1.055 75 V CA 2.414 64.433 62.300 -0.469 0.000 1.038 75 V CB -0.799 30.600 31.823 -0.706 0.000 0.651 75 V HN 0.642 nan 8.190 nan 0.000 0.450 76 K N 0.153 120.413 120.400 -0.235 0.000 2.052 76 K HA -0.225 4.104 4.320 0.014 0.000 0.215 76 K C 0.973 177.494 176.600 -0.132 0.000 1.053 76 K CA 1.988 58.194 56.287 -0.135 0.000 0.934 76 K CB -0.043 32.400 32.500 -0.096 0.000 0.717 76 K HN 0.442 nan 8.250 nan 0.000 0.450 77 N N -0.071 118.545 118.700 -0.140 0.000 2.648 77 N HA 0.127 4.875 4.740 0.014 0.000 0.261 77 N C 0.008 175.437 175.510 -0.135 0.000 1.138 77 N CA -0.086 52.893 53.050 -0.117 0.000 0.804 77 N CB 0.933 39.380 38.487 -0.067 0.000 1.237 77 N HN 0.046 nan 8.380 nan 0.000 0.532 78 L N 0.539 121.622 121.223 -0.233 0.000 2.291 78 L HA 0.035 4.383 4.340 0.014 0.000 0.214 78 L C 0.832 177.695 176.870 -0.011 0.000 1.120 78 L CA 0.886 55.519 54.840 -0.344 0.000 0.799 78 L CB 0.152 41.662 42.059 -0.916 0.000 0.925 78 L HN 0.383 nan 8.230 nan 0.000 0.446 79 D N -0.706 119.712 120.400 0.030 0.000 2.340 79 D HA -0.054 4.595 4.640 0.014 0.000 0.220 79 D C 0.622 176.972 176.300 0.083 0.000 1.039 79 D CA 0.483 54.556 54.000 0.122 0.000 0.866 79 D CB 0.140 40.991 40.800 0.085 0.000 0.913 79 D HN 0.209 nan 8.370 nan 0.000 0.523 80 N N 0.422 119.153 118.700 0.052 0.000 2.433 80 N HA 0.161 4.909 4.740 0.014 0.000 0.270 80 N C 1.054 176.603 175.510 0.065 0.000 1.354 80 N CA -0.072 53.005 53.050 0.045 0.000 0.889 80 N CB 0.224 38.719 38.487 0.015 0.000 1.285 80 N HN -0.046 nan 8.380 nan 0.000 0.503 81 I N -0.030 120.598 120.570 0.096 0.000 2.252 81 I HA -0.213 3.966 4.170 0.014 0.000 0.245 81 I C 2.411 178.631 176.117 0.171 0.000 1.102 81 I CA 0.847 62.236 61.300 0.148 0.000 1.385 81 I CB -0.053 37.994 38.000 0.077 0.000 1.064 81 I HN 0.286 nan 8.210 nan 0.000 0.414 82 K N 1.190 121.652 120.400 0.104 0.000 2.034 82 K HA -0.256 4.072 4.320 0.014 0.000 0.214 82 K C 1.807 178.452 176.600 0.074 0.000 1.051 82 K CA 2.072 58.407 56.287 0.080 0.000 0.931 82 K CB -0.151 32.389 32.500 0.067 0.000 0.715 82 K HN 0.317 nan 8.250 nan 0.000 0.446 83 N N -0.016 118.717 118.700 0.056 0.000 2.270 83 N HA -0.074 4.675 4.740 0.014 0.000 0.181 83 N C 1.659 177.170 175.510 0.002 0.000 1.016 83 N CA 1.451 54.515 53.050 0.023 0.000 0.870 83 N CB -0.514 37.979 38.487 0.010 0.000 0.979 83 N HN 0.256 nan 8.380 nan 0.000 0.431 84 T N -0.035 114.528 114.554 0.015 0.000 2.881 84 T HA -0.030 4.329 4.350 0.014 0.000 0.270 84 T C 1.029 175.575 174.700 -0.257 0.000 1.068 84 T CA 0.888 62.927 62.100 -0.102 0.000 1.131 84 T CB -0.191 68.625 68.868 -0.087 0.000 0.871 84 T HN 0.186 nan 8.240 nan 0.000 0.479 85 F N 0.247 120.133 119.950 -0.106 0.000 2.647 85 F HA 0.533 5.069 4.527 0.015 0.000 0.300 85 F C 1.907 177.638 175.800 -0.115 0.000 1.106 85 F CA -0.687 57.233 58.000 -0.133 0.000 1.313 85 F CB -0.071 38.820 39.000 -0.183 0.000 1.007 85 F HN 0.069 nan 8.300 nan 0.000 0.536 86 A N -0.121 122.707 122.820 0.014 0.000 1.898 86 A HA -0.201 4.128 4.320 0.014 0.000 0.216 86 A C 2.124 179.688 177.584 -0.033 0.000 1.181 86 A CA 1.535 53.564 52.037 -0.012 0.000 0.620 86 A CB -0.424 18.564 19.000 -0.020 0.000 0.819 86 A HN 0.408 nan 8.150 nan 0.000 0.442 87 Q N -0.408 119.361 119.800 -0.052 0.000 2.050 87 Q HA -0.068 4.281 4.340 0.014 0.000 0.202 87 Q C 2.050 178.033 176.000 -0.027 0.000 0.980 87 Q CA 1.487 57.260 55.803 -0.051 0.000 0.840 87 Q CB -0.332 28.365 28.738 -0.067 0.000 0.898 87 Q HN 0.651 nan 8.270 nan 0.000 0.424 88 L N 0.119 121.335 121.223 -0.012 0.000 2.131 88 L HA -0.186 4.162 4.340 0.014 0.000 0.210 88 L C 2.583 179.539 176.870 0.143 0.000 1.092 88 L CA 0.758 55.656 54.840 0.096 0.000 0.759 88 L CB -0.387 41.732 42.059 0.100 0.000 0.903 88 L HN 0.216 nan 8.230 nan 0.000 0.435 89 S N -0.207 115.507 115.700 0.023 0.000 2.356 89 S HA -0.218 4.260 4.470 0.014 0.000 0.223 89 S C 1.881 176.438 174.600 -0.072 0.000 1.032 89 S CA 1.435 59.608 58.200 -0.045 0.000 1.005 89 S CB -0.078 63.076 63.200 -0.076 0.000 0.867 89 S HN 0.420 nan 8.310 nan 0.000 0.449 90 E N 0.182 120.338 120.200 -0.074 0.000 2.058 90 E HA -0.193 4.165 4.350 0.014 0.000 0.194 90 E C 2.091 178.628 176.600 -0.106 0.000 0.997 90 E CA 1.482 57.820 56.400 -0.104 0.000 0.801 90 E CB -0.325 29.328 29.700 -0.078 0.000 0.746 90 E HN 0.439 nan 8.360 nan 0.000 0.450 91 L N 0.563 121.747 121.223 -0.065 0.000 1.989 91 L HA -0.213 4.135 4.340 0.014 0.000 0.211 91 L C 1.985 178.754 176.870 -0.169 0.000 1.071 91 L CA 2.099 56.870 54.840 -0.114 0.000 0.749 91 L CB -0.536 41.451 42.059 -0.119 0.000 0.890 91 L HN 0.110 nan 8.230 nan 0.000 0.431 92 H N -1.947 117.079 119.070 -0.073 0.000 2.423 92 H HA -0.061 4.503 4.556 0.014 0.000 0.297 92 H C 2.168 177.465 175.328 -0.051 0.000 1.075 92 H CA 1.753 57.796 56.048 -0.008 0.000 1.342 92 H CB -0.255 29.566 29.762 0.098 0.000 1.395 92 H HN 0.428 nan 8.280 nan 0.000 0.530 93 C N -0.440 118.785 119.300 -0.125 0.000 2.568 93 C HA 0.005 4.474 4.460 0.014 0.000 0.284 93 C C 2.238 176.955 174.990 -0.454 0.000 1.338 93 C CA 0.284 59.015 59.018 -0.479 0.000 1.724 93 C CB 0.004 27.116 27.740 -1.046 0.000 2.131 93 C HN 0.569 nan 8.230 nan 0.000 0.513 94 D N 1.031 121.208 120.400 -0.371 0.000 2.137 94 D HA -0.051 4.597 4.640 0.014 0.000 0.202 94 D C 2.187 178.242 176.300 -0.409 0.000 0.970 94 D CA 1.056 54.856 54.000 -0.332 0.000 0.837 94 D CB -0.208 40.484 40.800 -0.180 0.000 0.981 94 D HN 0.425 nan 8.370 nan 0.000 0.475 95 K N 0.443 120.666 120.400 -0.295 0.000 2.063 95 K HA 0.121 4.449 4.320 0.014 0.000 0.204 95 K C 2.341 178.836 176.600 -0.175 0.000 1.039 95 K CA 0.378 56.553 56.287 -0.187 0.000 0.957 95 K CB -0.594 31.841 32.500 -0.108 0.000 0.764 95 K HN 0.190 nan 8.250 nan 0.000 0.447 96 L N 0.429 121.555 121.223 -0.161 0.000 2.375 96 L HA 0.093 4.441 4.340 0.014 0.000 0.215 96 L C -0.011 176.997 176.870 0.230 0.000 1.108 96 L CA 0.151 55.011 54.840 0.034 0.000 0.830 96 L CB -0.606 41.416 42.059 -0.063 0.000 0.959 96 L HN 0.365 nan 8.230 nan 0.000 0.457 97 H N -1.035 118.141 119.070 0.176 0.000 2.741 97 H HA -0.117 4.447 4.556 0.014 0.000 0.305 97 H C 0.055 175.556 175.328 0.289 0.000 1.169 97 H CA 0.148 56.347 56.048 0.251 0.000 1.144 97 H CB -2.052 27.829 29.762 0.198 0.000 1.397 97 H HN 0.092 nan 8.280 nan 0.000 0.409 98 V N 1.798 121.847 119.914 0.225 0.000 2.446 98 V HA -0.040 4.088 4.120 0.014 0.000 0.276 98 V C 1.285 177.359 176.094 -0.033 0.000 1.030 98 V CA 0.061 62.335 62.300 -0.044 0.000 1.033 98 V CB 1.279 32.933 31.823 -0.282 0.000 0.993 98 V HN 0.317 nan 8.190 nan 0.000 0.477 99 D N 7.163 127.536 120.400 -0.045 0.000 2.458 99 D HA 0.047 4.696 4.640 0.014 0.000 0.243 99 D C -1.509 174.511 176.300 -0.467 0.000 1.146 99 D CA -1.276 52.602 54.000 -0.203 0.000 0.877 99 D CB 1.913 42.643 40.800 -0.117 0.000 1.176 99 D HN 0.254 nan 8.370 nan 0.000 0.461 100 P HA -0.197 nan 4.420 nan 0.000 0.217 100 P C 0.976 178.047 177.300 -0.382 0.000 1.148 100 P CA 1.132 63.897 63.100 -0.559 0.000 0.834 100 P CB 0.231 31.860 31.700 -0.117 0.000 0.783 101 E N -0.075 119.991 120.200 -0.222 0.000 2.160 101 E HA -0.208 4.151 4.350 0.014 0.000 0.195 101 E C 1.663 178.213 176.600 -0.083 0.000 0.991 101 E CA 1.442 57.783 56.400 -0.100 0.000 0.810 101 E CB -0.944 28.715 29.700 -0.067 0.000 0.742 101 E HN 0.221 nan 8.360 nan 0.000 0.466 102 N N -0.410 118.197 118.700 -0.155 0.000 2.309 102 N HA -0.117 4.631 4.740 0.014 0.000 0.182 102 N C 1.262 176.794 175.510 0.038 0.000 1.018 102 N CA 0.918 53.937 53.050 -0.052 0.000 0.876 102 N CB -0.227 38.252 38.487 -0.013 0.000 0.972 102 N HN 0.241 nan 8.380 nan 0.000 0.434 103 F N 1.676 121.657 119.950 0.052 0.000 2.146 103 F HA 0.014 4.550 4.527 0.016 0.000 0.298 103 F C 2.537 178.377 175.800 0.066 0.000 1.096 103 F CA 0.433 58.460 58.000 0.044 0.000 1.275 103 F CB -0.885 38.124 39.000 0.015 0.000 1.008 103 F HN 0.005 nan 8.300 nan 0.000 0.480 104 R N 0.914 121.545 120.500 0.218 0.000 2.081 104 R HA -0.150 4.198 4.340 0.014 0.000 0.235 104 R C 2.152 178.522 176.300 0.118 0.000 1.131 104 R CA 1.372 57.562 56.100 0.150 0.000 0.960 104 R CB -0.531 29.826 30.300 0.096 0.000 0.856 104 R HN 0.311 nan 8.270 nan 0.000 0.436 105 L N 0.682 121.939 121.223 0.056 0.000 2.046 105 L HA -0.197 4.152 4.340 0.014 0.000 0.208 105 L C 2.526 179.471 176.870 0.126 0.000 1.077 105 L CA 0.596 55.433 54.840 -0.005 0.000 0.747 105 L CB -0.489 41.389 42.059 -0.301 0.000 0.896 105 L HN 0.250 nan 8.230 nan 0.000 0.432 106 L N 0.398 121.720 121.223 0.165 0.000 2.056 106 L HA -0.024 4.324 4.340 0.014 0.000 0.207 106 L C 2.374 179.360 176.870 0.194 0.000 1.078 106 L CA 2.018 56.977 54.840 0.199 0.000 0.749 106 L CB -1.190 41.014 42.059 0.243 0.000 0.901 106 L HN 0.119 nan 8.230 nan 0.000 0.433 107 G N -0.908 108.020 108.800 0.213 0.000 2.446 107 G HA2 -0.309 3.660 3.960 0.014 0.000 0.217 107 G HA3 -0.309 3.660 3.960 0.014 0.000 0.217 107 G C 1.281 176.284 174.900 0.171 0.000 1.168 107 G CA 0.955 46.181 45.100 0.209 0.000 0.771 107 G HN 0.420 nan 8.290 nan 0.000 0.551 108 D N 0.440 120.938 120.400 0.164 0.000 2.144 108 D HA -0.057 4.591 4.640 0.014 0.000 0.199 108 D C 2.533 178.919 176.300 0.144 0.000 0.984 108 D CA 0.424 54.519 54.000 0.158 0.000 0.834 108 D CB -0.179 40.716 40.800 0.160 0.000 0.955 108 D HN 0.381 nan 8.370 nan 0.000 0.465 109 I N 0.272 120.932 120.570 0.150 0.000 2.179 109 I HA -0.231 3.947 4.170 0.014 0.000 0.242 109 I C 2.319 178.469 176.117 0.055 0.000 1.088 109 I CA 0.421 61.788 61.300 0.111 0.000 1.357 109 I CB -0.124 37.955 38.000 0.133 0.000 1.051 109 I HN 0.013 nan 8.210 nan 0.000 0.409 110 L N 1.040 122.293 121.223 0.051 0.000 2.043 110 L HA -0.234 4.115 4.340 0.014 0.000 0.212 110 L C 2.274 179.112 176.870 -0.053 0.000 1.075 110 L CA 1.940 56.765 54.840 -0.024 0.000 0.752 110 L CB -0.459 41.563 42.059 -0.062 0.000 0.891 110 L HN 0.121 nan 8.230 nan 0.000 0.432 111 I N -0.882 119.707 120.570 0.031 0.000 2.226 111 I HA -0.321 3.858 4.170 0.014 0.000 0.245 111 I C 2.325 178.398 176.117 -0.074 0.000 1.100 111 I CA 1.477 62.810 61.300 0.055 0.000 1.374 111 I CB -0.226 37.911 38.000 0.229 0.000 1.057 111 I HN 0.228 nan 8.210 nan 0.000 0.413 112 I N -0.421 120.143 120.570 -0.011 0.000 2.264 112 I HA -0.276 3.902 4.170 0.014 0.000 0.248 112 I C 2.446 178.511 176.117 -0.088 0.000 1.111 112 I CA 1.104 62.385 61.300 -0.032 0.000 1.382 112 I CB -0.382 37.628 38.000 0.016 0.000 1.060 112 I HN 0.039 nan 8.210 nan 0.000 0.418 113 V N 0.981 120.847 119.914 -0.079 0.000 2.358 113 V HA -0.247 3.882 4.120 0.014 0.000 0.246 113 V C 2.388 178.433 176.094 -0.082 0.000 1.047 113 V CA 1.569 63.844 62.300 -0.042 0.000 1.035 113 V CB -0.412 31.376 31.823 -0.060 0.000 0.658 113 V HN 0.357 nan 8.190 nan 0.000 0.452 114 L N 0.060 121.112 121.223 -0.285 0.000 2.042 114 L HA -0.194 4.155 4.340 0.014 0.000 0.210 114 L C 2.770 179.290 176.870 -0.582 0.000 1.076 114 L CA 1.677 56.260 54.840 -0.429 0.000 0.749 114 L CB -0.870 40.751 42.059 -0.730 0.000 0.893 114 L HN 0.377 nan 8.230 nan 0.000 0.432 115 A N 0.129 122.422 122.820 -0.879 0.000 1.883 115 A HA -0.222 4.106 4.320 0.014 0.000 0.217 115 A C 2.503 179.981 177.584 -0.176 0.000 1.186 115 A CA 1.929 53.622 52.037 -0.573 0.000 0.624 115 A CB -0.764 18.086 19.000 -0.251 0.000 0.822 115 A HN 0.425 nan 8.150 nan 0.000 0.444 116 A N -1.652 121.086 122.820 -0.137 0.000 2.019 116 A HA -0.156 4.173 4.320 0.014 0.000 0.219 116 A C 2.001 179.442 177.584 -0.240 0.000 1.164 116 A CA 1.485 53.437 52.037 -0.142 0.000 0.644 116 A CB -0.778 18.138 19.000 -0.141 0.000 0.805 116 A HN 0.736 nan 8.150 nan 0.000 0.449 117 H N -3.024 115.890 119.070 -0.260 0.000 2.431 117 H HA 0.095 4.659 4.556 0.013 0.000 0.295 117 H C 0.898 175.908 175.328 -0.531 0.000 1.038 117 H CA 1.158 56.953 56.048 -0.423 0.000 1.360 117 H CB 0.100 29.521 29.762 -0.569 0.000 1.433 117 H HN 0.569 nan 8.280 nan 0.000 0.536 118 F N 1.022 120.944 119.950 -0.048 0.000 2.721 118 F HA -0.022 4.513 4.527 0.013 0.000 0.301 118 F C 1.929 177.744 175.800 0.024 0.000 1.096 118 F CA 0.574 58.564 58.000 -0.017 0.000 1.308 118 F CB 0.011 39.002 39.000 -0.015 0.000 1.086 118 F HN 0.149 nan 8.300 nan 0.000 0.587 119 T N -0.608 114.020 114.554 0.123 0.000 1.863 119 T HA -0.548 3.811 4.350 0.014 0.000 0.084 119 T C 2.000 176.805 174.700 0.174 0.000 1.787 119 T CA 2.137 64.302 62.100 0.108 0.000 0.730 119 T CB -1.187 67.700 68.868 0.032 0.000 0.778 119 T HN 0.298 nan 8.240 nan 0.000 0.392 120 K N 1.338 121.810 120.400 0.120 0.000 2.107 120 K HA -0.252 4.076 4.320 0.014 0.000 0.211 120 K C 1.986 178.665 176.600 0.132 0.000 1.049 120 K CA 2.541 58.892 56.287 0.107 0.000 0.927 120 K CB -0.620 31.924 32.500 0.074 0.000 0.714 120 K HN 0.704 nan 8.250 nan 0.000 0.452 121 D N -0.389 120.114 120.400 0.172 0.000 2.348 121 D HA -0.121 4.528 4.640 0.014 0.000 0.216 121 D C 0.364 176.775 176.300 0.186 0.000 0.970 121 D CA 0.477 54.576 54.000 0.164 0.000 0.889 121 D CB -0.122 40.792 40.800 0.191 0.000 0.912 121 D HN 0.129 nan 8.370 nan 0.000 0.524 122 F N 2.951 122.940 119.950 0.064 0.000 2.640 122 F HA 0.069 4.604 4.527 0.013 0.000 0.354 122 F C 0.828 176.654 175.800 0.042 0.000 1.213 122 F CA -0.746 57.275 58.000 0.034 0.000 1.314 122 F CB -0.700 38.333 39.000 0.055 0.000 1.679 122 F HN -0.276 nan 8.300 nan 0.000 0.622 123 T N 1.173 115.662 114.554 -0.107 0.000 2.795 123 T HA 0.114 4.472 4.350 0.014 0.000 0.314 123 T C -1.479 173.109 174.700 -0.186 0.000 1.069 123 T CA -1.274 60.771 62.100 -0.092 0.000 1.071 123 T CB 0.770 69.607 68.868 -0.051 0.000 0.988 123 T HN 0.151 nan 8.240 nan 0.000 0.543 124 P HA -0.105 nan 4.420 nan 0.000 0.216 124 P C 1.267 178.506 177.300 -0.102 0.000 1.150 124 P CA 1.165 64.214 63.100 -0.086 0.000 0.843 124 P CB 0.021 31.703 31.700 -0.030 0.000 0.787 125 E N -1.408 118.745 120.200 -0.079 0.000 2.106 125 E HA -0.140 4.219 4.350 0.014 0.000 0.192 125 E C 2.148 178.709 176.600 -0.066 0.000 0.984 125 E CA 0.872 57.242 56.400 -0.051 0.000 0.806 125 E CB -1.434 28.252 29.700 -0.024 0.000 0.750 125 E HN 0.230 nan 8.360 nan 0.000 0.458 126 C N 0.716 119.935 119.300 -0.134 0.000 2.453 126 C HA -0.140 4.328 4.460 0.014 0.000 0.277 126 C C 2.698 177.557 174.990 -0.218 0.000 1.262 126 C CA 1.283 60.224 59.018 -0.127 0.000 1.718 126 C CB -0.826 26.790 27.740 -0.208 0.000 2.031 126 C HN 0.511 nan 8.230 nan 0.000 0.480 127 Q N 0.441 119.859 119.800 -0.637 0.000 2.062 127 Q HA -0.225 4.124 4.340 0.014 0.000 0.209 127 Q C 2.322 178.318 176.000 -0.008 0.000 0.996 127 Q CA 2.503 58.039 55.803 -0.445 0.000 0.859 127 Q CB -0.380 28.148 28.738 -0.351 0.000 0.920 127 Q HN 0.743 nan 8.270 nan 0.000 0.415 128 A N 0.574 123.382 122.820 -0.019 0.000 1.908 128 A HA -0.151 4.178 4.320 0.014 0.000 0.218 128 A C 2.272 179.903 177.584 0.077 0.000 1.181 128 A CA 1.892 53.951 52.037 0.037 0.000 0.627 128 A CB -1.021 17.985 19.000 0.011 0.000 0.818 128 A HN 0.603 nan 8.150 nan 0.000 0.445 129 A N -1.598 121.271 122.820 0.081 0.000 1.898 129 A HA -0.120 4.208 4.320 0.014 0.000 0.216 129 A C 1.961 179.571 177.584 0.044 0.000 1.181 129 A CA 1.376 53.463 52.037 0.083 0.000 0.620 129 A CB -0.838 18.183 19.000 0.035 0.000 0.819 129 A HN 0.723 nan 8.150 nan 0.000 0.442 130 W N 0.315 121.666 121.300 0.086 0.000 2.381 130 W HA -0.117 4.551 4.660 0.013 0.000 0.301 130 W C 2.705 179.314 176.519 0.151 0.000 1.205 130 W CA 1.428 58.852 57.345 0.130 0.000 1.285 130 W CB -0.259 29.314 29.460 0.189 0.000 1.133 130 W HN 0.409 nan 8.180 nan 0.000 0.521 131 Q N 0.433 120.421 119.800 0.314 0.000 2.096 131 Q HA -0.267 4.081 4.340 0.014 0.000 0.204 131 Q C 2.071 178.167 176.000 0.161 0.000 0.982 131 Q CA 1.729 57.664 55.803 0.219 0.000 0.850 131 Q CB -0.577 28.256 28.738 0.160 0.000 0.901 131 Q HN 0.379 nan 8.270 nan 0.000 0.422 132 K N 0.703 121.181 120.400 0.131 0.000 2.057 132 K HA -0.177 4.152 4.320 0.014 0.000 0.207 132 K C 2.112 178.822 176.600 0.182 0.000 1.049 132 K CA 0.760 57.094 56.287 0.079 0.000 0.931 132 K CB -0.085 32.418 32.500 0.005 0.000 0.714 132 K HN 0.066 nan 8.250 nan 0.000 0.440 133 L N 1.107 122.494 121.223 0.273 0.000 2.017 133 L HA -0.141 4.207 4.340 0.014 0.000 0.208 133 L C 2.180 179.170 176.870 0.200 0.000 1.073 133 L CA 1.698 56.683 54.840 0.243 0.000 0.745 133 L CB -0.492 41.492 42.059 -0.125 0.000 0.894 133 L HN 0.207 nan 8.230 nan 0.000 0.432 134 V N -2.614 117.449 119.914 0.249 0.000 2.626 134 V HA -0.175 3.954 4.120 0.014 0.000 0.252 134 V C 2.612 178.806 176.094 0.167 0.000 1.067 134 V CA 1.712 64.183 62.300 0.284 0.000 1.081 134 V CB -0.988 31.018 31.823 0.305 0.000 0.686 134 V HN 0.501 nan 8.190 nan 0.000 0.468 135 R N 0.019 120.599 120.500 0.133 0.000 2.073 135 R HA -0.022 4.327 4.340 0.014 0.000 0.229 135 R C 2.285 178.624 176.300 0.066 0.000 1.120 135 R CA 1.687 57.841 56.100 0.090 0.000 0.967 135 R CB -0.278 30.052 30.300 0.050 0.000 0.862 135 R HN 0.528 nan 8.270 nan 0.000 0.436 136 V N 0.259 120.204 119.914 0.052 0.000 2.358 136 V HA -0.191 3.937 4.120 0.014 0.000 0.246 136 V C 2.337 178.409 176.094 -0.036 0.000 1.047 136 V CA 1.339 63.663 62.300 0.040 0.000 1.035 136 V CB -0.139 31.747 31.823 0.106 0.000 0.658 136 V HN 0.140 nan 8.190 nan 0.000 0.452 137 V N 0.280 120.107 119.914 -0.145 0.000 2.307 137 V HA -0.237 3.891 4.120 0.014 0.000 0.245 137 V C 2.724 178.586 176.094 -0.386 0.000 1.045 137 V CA 1.951 63.965 62.300 -0.477 0.000 1.024 137 V CB -1.084 30.345 31.823 -0.657 0.000 0.651 137 V HN 0.552 nan 8.190 nan 0.000 0.449 138 A N -0.329 122.406 122.820 -0.143 0.000 1.883 138 A HA -0.346 3.982 4.320 0.014 0.000 0.217 138 A C 2.112 179.730 177.584 0.057 0.000 1.186 138 A CA 2.571 54.593 52.037 -0.026 0.000 0.624 138 A CB -0.947 18.157 19.000 0.173 0.000 0.822 138 A HN 0.761 nan 8.150 nan 0.000 0.444 139 H N -0.156 118.917 119.070 0.005 0.000 2.353 139 H HA 0.024 4.588 4.556 0.013 0.000 0.300 139 H C 2.145 177.486 175.328 0.020 0.000 1.090 139 H CA 1.967 58.045 56.048 0.049 0.000 1.327 139 H CB -0.266 29.507 29.762 0.018 0.000 1.383 139 H HN 0.398 nan 8.280 nan 0.000 0.508 140 A N 0.606 123.369 122.820 -0.095 0.000 1.933 140 A HA -0.100 4.228 4.320 0.014 0.000 0.218 140 A C 2.503 179.985 177.584 -0.170 0.000 1.175 140 A CA 1.440 53.389 52.037 -0.146 0.000 0.628 140 A CB -0.826 18.081 19.000 -0.155 0.000 0.814 140 A HN 0.504 nan 8.150 nan 0.000 0.444 141 L N -1.179 119.872 121.223 -0.285 0.000 2.201 141 L HA -0.130 4.218 4.340 0.014 0.000 0.212 141 L C 2.567 179.350 176.870 -0.145 0.000 1.105 141 L CA 0.958 55.563 54.840 -0.392 0.000 0.775 141 L CB -0.309 41.136 42.059 -1.023 0.000 0.913 141 L HN 0.465 nan 8.230 nan 0.000 0.440 142 A N -1.029 121.823 122.820 0.054 0.000 2.345 142 A HA 0.053 4.381 4.320 0.014 0.000 0.225 142 A C 2.069 179.693 177.584 0.066 0.000 1.243 142 A CA -0.118 52.095 52.037 0.294 0.000 0.875 142 A CB -0.219 19.054 19.000 0.455 0.000 0.929 142 A HN 0.226 nan 8.150 nan 0.000 0.502 143 R N -0.273 120.205 120.500 -0.036 0.000 2.115 143 R HA -0.078 4.270 4.340 0.014 0.000 0.230 143 R C 1.646 177.898 176.300 -0.080 0.000 1.111 143 R CA 1.322 57.419 56.100 -0.004 0.000 0.976 143 R CB -0.046 30.223 30.300 -0.051 0.000 0.870 143 R HN 0.287 nan 8.270 nan 0.000 0.445 144 K N -0.006 120.287 120.400 -0.178 0.000 2.574 144 K HA -0.096 4.233 4.320 0.014 0.000 0.193 144 K C 0.864 177.279 176.600 -0.308 0.000 1.035 144 K CA 1.010 57.161 56.287 -0.227 0.000 0.982 144 K CB -0.086 32.258 32.500 -0.260 0.000 0.795 144 K HN 0.266 nan 8.250 nan 0.000 0.491 145 Y N -0.510 119.599 120.300 -0.319 0.000 2.517 145 Y HA 0.033 4.593 4.550 0.016 0.000 0.281 145 Y C 0.742 176.405 175.900 -0.395 0.000 1.125 145 Y CA -0.173 57.683 58.100 -0.406 0.000 1.283 145 Y CB 0.326 38.464 38.460 -0.537 0.000 1.042 145 Y HN 0.104 nan 8.280 nan 0.000 0.547 146 H N 0.000 119.153 119.070 0.139 0.000 2.539 146 H HA 0.000 4.564 4.556 0.013 0.000 0.296 146 H CA 0.000 56.101 56.048 0.089 0.000 1.023 146 H CB 0.000 29.803 29.762 0.068 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496