REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1jzk_1_C DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGNVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKFNGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.604 174.600 0.007 0.000 1.055 2 S CA 0.000 58.215 58.200 0.025 0.000 1.107 2 S CB 0.000 63.233 63.200 0.056 0.000 0.593 3 V N 5.897 125.795 119.914 -0.026 0.000 2.720 3 V HA -0.000 4.120 4.120 0.000 0.000 0.256 3 V C 1.412 177.431 176.094 -0.125 0.000 1.082 3 V CA 1.836 64.068 62.300 -0.113 0.000 1.101 3 V CB -0.768 30.943 31.823 -0.188 0.000 0.693 3 V HN 0.933 nan 8.190 nan 0.000 0.479 4 Y N 0.696 120.956 120.300 -0.065 0.000 2.263 4 Y HA -0.071 4.479 4.550 0.000 0.000 0.292 4 Y C 2.467 178.332 175.900 -0.058 0.000 1.130 4 Y CA 1.855 59.918 58.100 -0.062 0.000 1.179 4 Y CB -0.194 38.237 38.460 -0.049 0.000 0.998 4 Y HN 0.370 nan 8.280 nan 0.000 0.532 5 D N -0.573 119.892 120.400 0.108 0.000 2.144 5 D HA -0.131 4.509 4.640 0.000 0.000 0.200 5 D C 2.247 178.550 176.300 0.006 0.000 0.978 5 D CA 1.279 55.306 54.000 0.045 0.000 0.833 5 D CB -0.391 40.424 40.800 0.026 0.000 0.961 5 D HN 0.332 nan 8.370 nan 0.000 0.470 6 A N 1.304 124.113 122.820 -0.020 0.000 1.902 6 A HA -0.034 4.286 4.320 0.000 0.000 0.217 6 A C 2.330 179.873 177.584 -0.069 0.000 1.181 6 A CA 1.979 53.986 52.037 -0.050 0.000 0.623 6 A CB -0.619 18.336 19.000 -0.075 0.000 0.818 6 A HN 0.227 nan 8.150 nan 0.000 0.443 7 A N -0.215 122.555 122.820 -0.082 0.000 2.019 7 A HA 0.181 4.501 4.320 0.000 0.000 0.219 7 A C 2.348 179.900 177.584 -0.053 0.000 1.164 7 A CA 1.795 53.772 52.037 -0.100 0.000 0.644 7 A CB -0.782 18.138 19.000 -0.133 0.000 0.805 7 A HN 1.057 nan 8.150 nan 0.000 0.449 8 A N -1.050 121.760 122.820 -0.015 0.000 2.067 8 A HA -0.106 4.214 4.320 0.000 0.000 0.219 8 A C 1.941 179.509 177.584 -0.027 0.000 1.158 8 A CA 1.249 53.281 52.037 -0.008 0.000 0.661 8 A CB -0.304 18.700 19.000 0.007 0.000 0.801 8 A HN 0.509 nan 8.150 nan 0.000 0.452 9 Q N -0.262 119.516 119.800 -0.037 0.000 2.369 9 Q HA 0.045 4.385 4.340 0.000 0.000 0.206 9 Q C 0.324 176.291 176.000 -0.055 0.000 0.963 9 Q CA 0.473 56.252 55.803 -0.041 0.000 0.894 9 Q CB -0.324 28.390 28.738 -0.041 0.000 0.965 9 Q HN 0.638 nan 8.270 nan 0.000 0.475 10 L N 3.205 124.386 121.223 -0.070 0.000 2.384 10 L HA 0.081 4.421 4.340 0.000 0.000 0.258 10 L C 0.740 177.568 176.870 -0.069 0.000 1.266 10 L CA -0.364 54.423 54.840 -0.088 0.000 1.162 10 L CB -0.646 41.343 42.059 -0.117 0.000 1.375 10 L HN 0.045 nan 8.230 nan 0.000 0.420 11 T N -2.034 112.485 114.554 -0.058 0.000 2.766 11 T HA 0.303 4.654 4.350 0.000 0.000 0.295 11 T C 1.493 176.166 174.700 -0.046 0.000 1.024 11 T CA -0.078 61.996 62.100 -0.044 0.000 1.018 11 T CB 1.680 70.526 68.868 -0.037 0.000 1.002 11 T HN 0.412 nan 8.240 nan 0.000 0.532 12 A N 0.822 123.621 122.820 -0.034 0.000 1.948 12 A HA -0.141 4.179 4.320 0.000 0.000 0.220 12 A C 2.051 179.618 177.584 -0.029 0.000 1.177 12 A CA 1.906 53.926 52.037 -0.028 0.000 0.636 12 A CB -1.031 17.958 19.000 -0.018 0.000 0.815 12 A HN 0.921 nan 8.150 nan 0.000 0.449 13 D N -0.299 120.082 120.400 -0.032 0.000 2.097 13 D HA -0.090 4.551 4.640 0.000 0.000 0.197 13 D C 2.106 178.376 176.300 -0.051 0.000 0.984 13 D CA 1.493 55.472 54.000 -0.035 0.000 0.826 13 D CB -0.540 40.237 40.800 -0.038 0.000 0.973 13 D HN 0.248 nan 8.370 nan 0.000 0.460 14 V N 1.447 121.322 119.914 -0.065 0.000 2.343 14 V HA -0.229 3.892 4.120 0.000 0.000 0.247 14 V C 2.351 178.381 176.094 -0.106 0.000 1.051 14 V CA 1.539 63.785 62.300 -0.090 0.000 1.036 14 V CB -0.380 31.385 31.823 -0.097 0.000 0.654 14 V HN 0.169 nan 8.190 nan 0.000 0.451 15 K N 0.167 120.511 120.400 -0.093 0.000 2.097 15 K HA -0.227 4.093 4.320 0.000 0.000 0.206 15 K C 2.217 178.786 176.600 -0.052 0.000 1.049 15 K CA 1.455 57.683 56.287 -0.098 0.000 0.933 15 K CB -0.177 32.276 32.500 -0.078 0.000 0.717 15 K HN 0.277 nan 8.250 nan 0.000 0.442 16 K N 1.760 122.149 120.400 -0.018 0.000 2.025 16 K HA -0.145 4.175 4.320 0.000 0.000 0.207 16 K C 1.394 178.045 176.600 0.086 0.000 1.049 16 K CA 1.823 58.130 56.287 0.032 0.000 0.933 16 K CB -0.160 32.358 32.500 0.030 0.000 0.714 16 K HN -0.003 nan 8.250 nan 0.000 0.438 17 D N 0.329 120.765 120.400 0.060 0.000 2.144 17 D HA -0.113 4.527 4.640 0.000 0.000 0.200 17 D C 1.952 178.391 176.300 0.233 0.000 0.978 17 D CA 0.983 55.086 54.000 0.171 0.000 0.833 17 D CB -0.055 40.707 40.800 -0.063 0.000 0.961 17 D HN 0.215 nan 8.370 nan 0.000 0.470 18 L N 0.408 121.627 121.223 -0.006 0.000 2.017 18 L HA -0.125 4.215 4.340 0.000 0.000 0.208 18 L C 2.664 179.569 176.870 0.059 0.000 1.073 18 L CA 1.132 55.863 54.840 -0.181 0.000 0.745 18 L CB -0.198 41.587 42.059 -0.457 0.000 0.894 18 L HN -0.066 nan 8.230 nan 0.000 0.432 19 R N -0.170 120.370 120.500 0.067 0.000 2.081 19 R HA -0.157 4.183 4.340 0.000 0.000 0.235 19 R C 1.942 178.359 176.300 0.196 0.000 1.131 19 R CA 1.573 57.760 56.100 0.145 0.000 0.960 19 R CB -0.401 29.954 30.300 0.092 0.000 0.856 19 R HN 0.380 nan 8.270 nan 0.000 0.436 20 D N 0.166 120.686 120.400 0.200 0.000 2.097 20 D HA -0.131 4.509 4.640 0.000 0.000 0.195 20 D C 2.076 178.435 176.300 0.099 0.000 0.989 20 D CA 1.924 56.052 54.000 0.213 0.000 0.827 20 D CB -0.275 40.728 40.800 0.338 0.000 0.966 20 D HN 0.220 nan 8.370 nan 0.000 0.456 21 S N -0.278 115.430 115.700 0.014 0.000 2.383 21 S HA -0.149 4.321 4.470 0.000 0.000 0.227 21 S C 2.044 176.552 174.600 -0.154 0.000 1.026 21 S CA 0.423 58.311 58.200 -0.521 0.000 0.981 21 S CB -0.990 62.062 63.200 -0.248 0.000 0.818 21 S HN 0.519 nan 8.310 nan 0.000 0.472 22 W N 3.037 124.368 121.300 0.052 0.000 2.425 22 W HA -0.046 4.614 4.660 0.000 0.000 0.277 22 W C 2.074 178.586 176.519 -0.012 0.000 1.231 22 W CA 1.456 58.861 57.345 0.099 0.000 1.248 22 W CB -0.160 29.413 29.460 0.188 0.000 1.117 22 W HN 0.416 nan 8.180 nan 0.000 0.568 23 K N 0.491 120.860 120.400 -0.052 0.000 2.211 23 K HA -0.188 4.132 4.320 0.000 0.000 0.204 23 K C 1.580 178.042 176.600 -0.230 0.000 1.047 23 K CA 1.720 57.929 56.287 -0.130 0.000 0.935 23 K CB -0.152 32.352 32.500 0.006 0.000 0.728 23 K HN 0.084 nan 8.250 nan 0.000 0.452 24 V N 1.883 121.654 119.914 -0.237 0.000 2.391 24 V HA -0.148 3.973 4.120 0.000 0.000 0.237 24 V C 2.228 178.122 176.094 -0.333 0.000 1.046 24 V CA 1.371 63.546 62.300 -0.209 0.000 1.053 24 V CB -0.342 31.442 31.823 -0.065 0.000 0.704 24 V HN 0.438 nan 8.190 nan 0.000 0.475 25 I N 0.087 120.406 120.570 -0.418 0.000 2.454 25 I HA -0.034 4.137 4.170 0.000 0.000 0.254 25 I C 2.049 177.742 176.117 -0.707 0.000 1.156 25 I CA 1.963 62.992 61.300 -0.452 0.000 1.433 25 I CB -0.929 36.840 38.000 -0.386 0.000 1.082 25 I HN 0.287 nan 8.210 nan 0.000 0.432 26 G N 1.090 109.155 108.800 -1.225 0.000 2.920 26 G HA2 -0.083 3.878 3.960 0.000 0.000 0.208 26 G HA3 -0.083 3.878 3.960 0.000 0.000 0.208 26 G C 1.630 176.063 174.900 -0.778 0.000 1.159 26 G CA 0.585 44.695 45.100 -1.649 0.000 0.784 26 G HN 0.587 nan 8.290 nan 0.000 0.535 27 S N -0.781 114.605 115.700 -0.524 0.000 2.522 27 S HA 0.019 4.489 4.470 0.000 0.000 0.227 27 S C 0.594 175.062 174.600 -0.221 0.000 0.986 27 S CA 0.691 58.713 58.200 -0.298 0.000 0.929 27 S CB 0.297 63.370 63.200 -0.212 0.000 0.769 27 S HN 0.149 nan 8.310 nan 0.000 0.529 28 D N 0.541 120.793 120.400 -0.247 0.000 2.405 28 D HA 0.344 4.984 4.640 0.000 0.000 0.264 28 D C 0.507 176.700 176.300 -0.179 0.000 1.240 28 D CA -0.411 53.489 54.000 -0.167 0.000 0.893 28 D CB 0.738 41.460 40.800 -0.130 0.000 1.198 28 D HN 0.063 nan 8.370 nan 0.000 0.514 29 K N 1.091 121.386 120.400 -0.174 0.000 2.057 29 K HA -0.155 4.165 4.320 0.000 0.000 0.207 29 K C 1.733 178.288 176.600 -0.075 0.000 1.049 29 K CA 0.900 57.093 56.287 -0.156 0.000 0.931 29 K CB 0.378 32.763 32.500 -0.193 0.000 0.714 29 K HN 0.196 nan 8.250 nan 0.000 0.440 30 K N 0.606 120.983 120.400 -0.038 0.000 2.001 30 K HA -0.118 4.202 4.320 0.000 0.000 0.208 30 K C 2.237 178.819 176.600 -0.030 0.000 1.048 30 K CA 1.599 57.880 56.287 -0.011 0.000 0.932 30 K CB -0.304 32.200 32.500 0.006 0.000 0.715 30 K HN 0.197 nan 8.250 nan 0.000 0.437 31 G N 0.881 109.652 108.800 -0.048 0.000 2.421 31 G HA2 -0.238 3.723 3.960 0.000 0.000 0.216 31 G HA3 -0.238 3.723 3.960 0.000 0.000 0.216 31 G C 1.321 176.178 174.900 -0.073 0.000 1.171 31 G CA 0.793 45.860 45.100 -0.055 0.000 0.775 31 G HN 0.298 nan 8.290 nan 0.000 0.543 32 N N 1.080 119.720 118.700 -0.100 0.000 2.354 32 N HA -0.046 4.695 4.740 0.000 0.000 0.179 32 N C 2.329 177.783 175.510 -0.094 0.000 1.021 32 N CA 1.055 54.034 53.050 -0.118 0.000 0.887 32 N CB -0.505 37.881 38.487 -0.168 0.000 0.974 32 N HN 0.316 nan 8.380 nan 0.000 0.437 33 G N 0.966 109.725 108.800 -0.067 0.000 2.421 33 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 33 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 33 G C 1.682 176.562 174.900 -0.034 0.000 1.171 33 G CA 0.635 45.716 45.100 -0.032 0.000 0.775 33 G HN 0.171 nan 8.290 nan 0.000 0.543 34 V N 1.580 121.475 119.914 -0.032 0.000 2.427 34 V HA -0.108 4.012 4.120 0.000 0.000 0.248 34 V C 3.318 179.371 176.094 -0.069 0.000 1.051 34 V CA 1.879 64.163 62.300 -0.027 0.000 1.048 34 V CB -0.803 31.016 31.823 -0.007 0.000 0.666 34 V HN 0.481 nan 8.190 nan 0.000 0.456 35 A N -0.070 122.700 122.820 -0.084 0.000 1.883 35 A HA -0.204 4.117 4.320 0.000 0.000 0.217 35 A C 2.234 179.714 177.584 -0.174 0.000 1.186 35 A CA 1.997 53.966 52.037 -0.112 0.000 0.624 35 A CB -0.592 18.342 19.000 -0.111 0.000 0.822 35 A HN 0.492 nan 8.150 nan 0.000 0.444 36 L N -1.237 119.870 121.223 -0.194 0.000 2.017 36 L HA -0.233 4.107 4.340 0.000 0.000 0.208 36 L C 2.890 179.515 176.870 -0.408 0.000 1.073 36 L CA 1.296 55.946 54.840 -0.317 0.000 0.745 36 L CB -0.454 41.470 42.059 -0.224 0.000 0.894 36 L HN 0.343 nan 8.230 nan 0.000 0.432 37 M N -0.478 118.941 119.600 -0.301 0.000 2.086 37 M HA -0.144 4.336 4.480 0.000 0.000 0.261 37 M C 2.606 178.459 176.300 -0.745 0.000 1.067 37 M CA 2.394 57.381 55.300 -0.522 0.000 1.116 37 M CB -1.617 30.813 32.600 -0.284 0.000 1.348 37 M HN 0.441 nan 8.290 nan 0.000 0.407 38 T N -2.975 111.389 114.554 -0.317 0.000 2.867 38 T HA -0.079 4.272 4.350 0.000 0.000 0.268 38 T C 1.786 176.393 174.700 -0.154 0.000 1.057 38 T CA 1.824 63.851 62.100 -0.121 0.000 1.136 38 T CB -0.836 68.025 68.868 -0.012 0.000 0.874 38 T HN 0.270 nan 8.240 nan 0.000 0.466 39 T N 2.194 116.612 114.554 -0.228 0.000 2.821 39 T HA 0.072 4.422 4.350 0.000 0.000 0.267 39 T C 1.773 176.337 174.700 -0.227 0.000 1.046 39 T CA 1.127 63.109 62.100 -0.197 0.000 1.139 39 T CB -0.494 68.238 68.868 -0.227 0.000 0.871 39 T HN 0.274 nan 8.240 nan 0.000 0.454 40 L N 0.712 121.702 121.223 -0.388 0.000 2.012 40 L HA -0.030 4.310 4.340 0.000 0.000 0.210 40 L C 1.873 178.656 176.870 -0.146 0.000 1.073 40 L CA 1.879 56.507 54.840 -0.354 0.000 0.748 40 L CB -0.822 40.922 42.059 -0.526 0.000 0.891 40 L HN 0.129 nan 8.230 nan 0.000 0.431 41 F N 0.103 120.014 119.950 -0.065 0.000 2.186 41 F HA -0.038 4.489 4.527 0.000 0.000 0.299 41 F C 2.537 178.326 175.800 -0.019 0.000 1.090 41 F CA 0.762 58.745 58.000 -0.028 0.000 1.307 41 F CB -1.715 37.256 39.000 -0.048 0.000 1.019 41 F HN 0.218 nan 8.300 nan 0.000 0.489 42 A N 0.167 123.064 122.820 0.128 0.000 1.855 42 A HA -0.144 4.176 4.320 0.000 0.000 0.215 42 A C 1.996 179.605 177.584 0.042 0.000 1.191 42 A CA 1.960 54.036 52.037 0.066 0.000 0.613 42 A CB -0.780 18.233 19.000 0.020 0.000 0.829 42 A HN 0.254 nan 8.150 nan 0.000 0.442 43 D N -0.167 120.241 120.400 0.012 0.000 2.162 43 D HA -0.020 4.620 4.640 0.000 0.000 0.203 43 D C -0.149 176.173 176.300 0.037 0.000 0.967 43 D CA 0.934 54.939 54.000 0.008 0.000 0.840 43 D CB -0.310 40.474 40.800 -0.026 0.000 0.972 43 D HN 0.473 nan 8.370 nan 0.000 0.482 44 N N 0.551 119.290 118.700 0.064 0.000 2.918 44 N HA 0.110 4.850 4.740 0.000 0.000 0.270 44 N C 0.498 176.105 175.510 0.162 0.000 1.536 44 N CA -0.106 53.007 53.050 0.105 0.000 0.877 44 N CB 1.416 39.972 38.487 0.114 0.000 1.190 44 N HN -0.076 nan 8.380 nan 0.000 0.492 45 Q N 1.143 121.020 119.800 0.128 0.000 2.297 45 Q HA -0.200 4.140 4.340 0.000 0.000 0.208 45 Q C 1.657 177.730 176.000 0.122 0.000 0.981 45 Q CA 1.251 57.130 55.803 0.127 0.000 0.876 45 Q CB 0.266 29.047 28.738 0.072 0.000 0.921 45 Q HN 0.558 nan 8.270 nan 0.000 0.446 46 E N -0.373 119.897 120.200 0.117 0.000 2.409 46 E HA -0.142 4.208 4.350 0.000 0.000 0.198 46 E C 1.399 178.081 176.600 0.136 0.000 1.024 46 E CA 1.523 57.978 56.400 0.092 0.000 0.861 46 E CB -0.259 29.489 29.700 0.079 0.000 0.788 46 E HN 0.426 nan 8.360 nan 0.000 0.521 47 T N -1.380 113.342 114.554 0.281 0.000 3.088 47 T HA 0.141 4.491 4.350 0.000 0.000 0.259 47 T C 2.079 177.117 174.700 0.563 0.000 1.122 47 T CA 0.131 62.530 62.100 0.498 0.000 1.095 47 T CB -0.468 68.772 68.868 0.619 0.000 0.930 47 T HN 0.129 nan 8.240 nan 0.000 0.508 48 I N 1.909 122.687 120.570 0.347 0.000 2.335 48 I HA -0.085 4.085 4.170 0.000 0.000 0.251 48 I C 2.949 179.146 176.117 0.134 0.000 1.129 48 I CA 1.314 62.715 61.300 0.168 0.000 1.402 48 I CB -0.898 37.049 38.000 -0.088 0.000 1.069 48 I HN 0.448 nan 8.210 nan 0.000 0.424 49 G N 0.346 109.148 108.800 0.003 0.000 2.475 49 G HA2 -0.282 3.678 3.960 0.000 0.000 0.220 49 G HA3 -0.282 3.678 3.960 0.000 0.000 0.220 49 G C 1.386 176.192 174.900 -0.157 0.000 1.125 49 G CA 0.756 45.776 45.100 -0.133 0.000 0.755 49 G HN 0.331 nan 8.290 nan 0.000 0.565 50 Y N -0.454 119.816 120.300 -0.051 0.000 2.352 50 Y HA 0.151 4.701 4.550 0.000 0.000 0.292 50 Y C 1.436 177.074 175.900 -0.437 0.000 1.136 50 Y CA 0.269 58.190 58.100 -0.298 0.000 1.227 50 Y CB -0.183 37.967 38.460 -0.517 0.000 0.991 50 Y HN 0.203 nan 8.280 nan 0.000 0.545 51 F N 0.706 120.735 119.950 0.132 0.000 2.730 51 F HA 0.190 4.717 4.527 0.000 0.000 0.295 51 F C 1.657 177.435 175.800 -0.036 0.000 1.143 51 F CA -0.735 57.287 58.000 0.035 0.000 1.367 51 F CB -0.352 38.684 39.000 0.060 0.000 0.970 51 F HN -0.009 nan 8.300 nan 0.000 0.514 52 K N 0.745 121.185 120.400 0.067 0.000 2.113 52 K HA -0.269 4.052 4.320 0.000 0.000 0.208 52 K C 2.051 178.664 176.600 0.023 0.000 1.047 52 K CA 1.552 57.850 56.287 0.018 0.000 0.928 52 K CB -0.488 32.004 32.500 -0.013 0.000 0.716 52 K HN 0.333 nan 8.250 nan 0.000 0.446 53 R N 1.452 121.971 120.500 0.031 0.000 2.127 53 R HA -0.040 4.300 4.340 0.000 0.000 0.238 53 R C 2.213 178.539 176.300 0.044 0.000 1.134 53 R CA 0.973 57.090 56.100 0.030 0.000 0.975 53 R CB -0.245 30.070 30.300 0.026 0.000 0.865 53 R HN 0.286 nan 8.270 nan 0.000 0.447 54 L N 0.178 121.443 121.223 0.070 0.000 2.551 54 L HA 0.065 4.405 4.340 0.000 0.000 0.228 54 L C 1.410 178.297 176.870 0.029 0.000 1.153 54 L CA 0.551 55.431 54.840 0.066 0.000 0.851 54 L CB -0.715 41.401 42.059 0.095 0.000 0.959 54 L HN 0.571 nan 8.230 nan 0.000 0.451 55 G N 0.769 109.574 108.800 0.008 0.000 2.525 55 G HA2 -0.345 3.615 3.960 0.000 0.000 0.248 55 G HA3 -0.345 3.615 3.960 0.000 0.000 0.248 55 G C -0.031 174.845 174.900 -0.040 0.000 1.238 55 G CA 0.003 45.097 45.100 -0.010 0.000 0.926 55 G HN 0.316 nan 8.290 nan 0.000 0.574 56 N N 1.348 120.028 118.700 -0.034 0.000 2.466 56 N HA 0.264 5.004 4.740 0.000 0.000 0.263 56 N C 1.833 177.308 175.510 -0.058 0.000 1.178 56 N CA 0.785 53.804 53.050 -0.050 0.000 0.983 56 N CB 0.591 39.061 38.487 -0.029 0.000 1.331 56 N HN 1.427 nan 8.380 nan 0.000 0.500 57 V N 1.302 121.140 119.914 -0.127 0.000 3.078 57 V HA -0.127 3.994 4.120 0.000 0.000 0.265 57 V C 1.845 177.913 176.094 -0.044 0.000 1.122 57 V CA 1.659 63.879 62.300 -0.133 0.000 1.141 57 V CB -1.127 30.396 31.823 -0.499 0.000 0.735 57 V HN 0.604 nan 8.190 nan 0.000 0.498 58 S N 0.129 115.799 115.700 -0.049 0.000 2.481 58 S HA -0.174 4.296 4.470 0.000 0.000 0.231 58 S C 1.818 176.424 174.600 0.010 0.000 0.996 58 S CA 1.239 59.433 58.200 -0.009 0.000 0.942 58 S CB -0.573 62.615 63.200 -0.020 0.000 0.768 58 S HN 0.746 nan 8.310 nan 0.000 0.520 59 Q N 1.085 120.890 119.800 0.008 0.000 2.435 59 Q HA 0.232 4.572 4.340 0.000 0.000 0.207 59 Q C 1.720 177.736 176.000 0.027 0.000 0.956 59 Q CA 0.243 56.055 55.803 0.014 0.000 0.917 59 Q CB -0.514 28.231 28.738 0.011 0.000 0.997 59 Q HN 0.735 nan 8.270 nan 0.000 0.497 60 G N 1.691 110.518 108.800 0.045 0.000 2.651 60 G HA2 -0.484 3.477 3.960 0.000 0.000 0.315 60 G HA3 -0.484 3.477 3.960 0.000 0.000 0.315 60 G C 0.691 175.620 174.900 0.049 0.000 1.258 60 G CA 0.689 45.823 45.100 0.056 0.000 1.002 60 G HN 0.362 nan 8.290 nan 0.000 0.551 61 M N 1.200 120.820 119.600 0.033 0.000 2.143 61 M HA 0.059 4.540 4.480 0.000 0.000 0.258 61 M C 2.746 179.064 176.300 0.029 0.000 1.071 61 M CA 3.163 58.480 55.300 0.028 0.000 1.088 61 M CB -0.807 31.802 32.600 0.015 0.000 1.360 61 M HN 1.368 nan 8.290 nan 0.000 0.404 62 A N -0.136 122.698 122.820 0.025 0.000 2.019 62 A HA -0.108 4.212 4.320 0.000 0.000 0.219 62 A C 1.321 178.921 177.584 0.027 0.000 1.164 62 A CA 1.113 53.163 52.037 0.022 0.000 0.644 62 A CB -1.016 17.994 19.000 0.016 0.000 0.805 62 A HN 0.644 nan 8.150 nan 0.000 0.449 63 N N 1.074 119.794 118.700 0.033 0.000 2.416 63 N HA -0.032 4.708 4.740 0.000 0.000 0.271 63 N C -0.219 175.321 175.510 0.049 0.000 1.245 63 N CA 0.116 53.189 53.050 0.038 0.000 0.940 63 N CB 0.348 38.860 38.487 0.042 0.000 1.175 63 N HN 0.239 nan 8.380 nan 0.000 0.483 64 D N 3.817 124.243 120.400 0.043 0.000 2.123 64 D HA -0.179 4.461 4.640 0.000 0.000 0.196 64 D C 1.211 177.551 176.300 0.066 0.000 0.992 64 D CA 1.478 55.507 54.000 0.048 0.000 0.833 64 D CB 0.377 41.200 40.800 0.038 0.000 0.954 64 D HN 0.622 nan 8.370 nan 0.000 0.455 65 K N 0.068 120.510 120.400 0.070 0.000 2.057 65 K HA -0.106 4.215 4.320 0.000 0.000 0.206 65 K C 2.141 178.823 176.600 0.136 0.000 1.050 65 K CA 0.350 56.693 56.287 0.093 0.000 0.935 65 K CB -0.188 32.359 32.500 0.079 0.000 0.715 65 K HN 0.023 nan 8.250 nan 0.000 0.439 66 L N 1.561 122.859 121.223 0.126 0.000 2.083 66 L HA -0.131 4.209 4.340 0.000 0.000 0.209 66 L C 2.350 179.321 176.870 0.168 0.000 1.083 66 L CA 1.575 56.516 54.840 0.168 0.000 0.752 66 L CB -0.320 41.823 42.059 0.140 0.000 0.899 66 L HN 0.021 nan 8.230 nan 0.000 0.433 67 R N -0.864 119.705 120.500 0.115 0.000 2.092 67 R HA -0.094 4.246 4.340 0.000 0.000 0.231 67 R C 2.145 178.504 176.300 0.100 0.000 1.119 67 R CA 1.256 57.411 56.100 0.091 0.000 0.970 67 R CB -0.633 29.705 30.300 0.064 0.000 0.864 67 R HN 0.529 nan 8.270 nan 0.000 0.440 68 G N -0.730 108.138 108.800 0.114 0.000 2.402 68 G HA2 -0.320 3.640 3.960 0.000 0.000 0.216 68 G HA3 -0.320 3.640 3.960 0.000 0.000 0.216 68 G C 1.240 176.224 174.900 0.140 0.000 1.162 68 G CA 1.124 46.291 45.100 0.112 0.000 0.777 68 G HN 0.498 nan 8.290 nan 0.000 0.539 69 H N 0.881 120.015 119.070 0.106 0.000 2.357 69 H HA 0.037 4.593 4.556 0.000 0.000 0.301 69 H C 2.679 178.085 175.328 0.131 0.000 1.082 69 H CA 1.900 58.028 56.048 0.132 0.000 1.342 69 H CB -0.069 29.791 29.762 0.163 0.000 1.389 69 H HN 0.260 nan 8.280 nan 0.000 0.511 70 S N 0.023 115.726 115.700 0.005 0.000 2.368 70 S HA -0.115 4.355 4.470 0.000 0.000 0.225 70 S C 2.268 176.850 174.600 -0.030 0.000 1.030 70 S CA 1.402 59.578 58.200 -0.040 0.000 0.999 70 S CB -0.230 62.997 63.200 0.044 0.000 0.844 70 S HN 0.411 nan 8.310 nan 0.000 0.459 71 I N 1.343 121.935 120.570 0.037 0.000 2.179 71 I HA -0.180 3.991 4.170 0.000 0.000 0.242 71 I C 2.485 178.716 176.117 0.190 0.000 1.088 71 I CA 1.202 62.567 61.300 0.109 0.000 1.357 71 I CB -0.845 37.244 38.000 0.149 0.000 1.051 71 I HN 0.268 nan 8.210 nan 0.000 0.409 72 T N 1.459 116.091 114.554 0.130 0.000 2.788 72 T HA -0.188 4.162 4.350 0.000 0.000 0.268 72 T C 1.961 176.716 174.700 0.092 0.000 1.044 72 T CA 1.198 63.391 62.100 0.155 0.000 1.139 72 T CB -0.368 68.545 68.868 0.075 0.000 0.867 72 T HN 0.331 nan 8.240 nan 0.000 0.454 73 L N 0.524 121.702 121.223 -0.075 0.000 2.042 73 L HA -0.112 4.228 4.340 0.000 0.000 0.210 73 L C 2.261 179.107 176.870 -0.040 0.000 1.076 73 L CA 1.428 56.214 54.840 -0.090 0.000 0.749 73 L CB -0.351 41.591 42.059 -0.196 0.000 0.893 73 L HN 0.194 nan 8.230 nan 0.000 0.432 74 M N -1.302 118.291 119.600 -0.012 0.000 2.358 74 M HA -0.206 4.274 4.480 0.000 0.000 0.264 74 M C 2.064 178.297 176.300 -0.112 0.000 1.064 74 M CA 1.560 56.858 55.300 -0.002 0.000 1.093 74 M CB -1.113 31.471 32.600 -0.026 0.000 1.401 74 M HN 0.325 nan 8.290 nan 0.000 0.440 75 Y N 0.145 120.452 120.300 0.013 0.000 2.457 75 Y HA 0.036 4.586 4.550 0.001 0.000 0.292 75 Y C 2.518 178.318 175.900 -0.166 0.000 1.125 75 Y CA 1.024 59.113 58.100 -0.019 0.000 1.254 75 Y CB -0.627 37.833 38.460 -0.001 0.000 1.012 75 Y HN 0.250 nan 8.280 nan 0.000 0.555 76 A N -0.158 122.567 122.820 -0.158 0.000 1.897 76 A HA -0.073 4.247 4.320 0.000 0.000 0.215 76 A C 2.109 179.094 177.584 -0.998 0.000 1.181 76 A CA 1.090 52.825 52.037 -0.503 0.000 0.620 76 A CB -0.853 17.911 19.000 -0.394 0.000 0.821 76 A HN 0.435 nan 8.150 nan 0.000 0.443 77 L N -0.851 119.947 121.223 -0.709 0.000 2.093 77 L HA -0.209 4.131 4.340 0.000 0.000 0.208 77 L C 2.807 179.159 176.870 -0.862 0.000 1.085 77 L CA 1.589 55.981 54.840 -0.747 0.000 0.755 77 L CB -0.457 41.313 42.059 -0.482 0.000 0.904 77 L HN 0.482 nan 8.230 nan 0.000 0.435 78 Q N 0.805 120.220 119.800 -0.641 0.000 2.096 78 Q HA -0.244 4.096 4.340 0.000 0.000 0.204 78 Q C 1.987 177.811 176.000 -0.292 0.000 0.982 78 Q CA 1.957 57.516 55.803 -0.408 0.000 0.850 78 Q CB -0.293 28.457 28.738 0.019 0.000 0.901 78 Q HN 0.350 nan 8.270 nan 0.000 0.422 79 N N -0.525 118.019 118.700 -0.260 0.000 2.043 79 N HA -0.158 4.582 4.740 0.000 0.000 0.193 79 N C 1.409 176.885 175.510 -0.055 0.000 1.037 79 N CA 1.626 54.596 53.050 -0.134 0.000 0.851 79 N CB -0.414 37.987 38.487 -0.143 0.000 1.027 79 N HN 0.258 nan 8.380 nan 0.000 0.422 80 F N 1.358 121.151 119.950 -0.263 0.000 2.095 80 F HA -0.115 4.412 4.527 0.000 0.000 0.298 80 F C 2.385 177.996 175.800 -0.314 0.000 1.104 80 F CA 0.384 58.208 58.000 -0.293 0.000 1.232 80 F CB -0.989 37.800 39.000 -0.353 0.000 0.987 80 F HN 0.056 nan 8.300 nan 0.000 0.475 81 I N 0.219 120.650 120.570 -0.232 0.000 2.226 81 I HA -0.250 3.921 4.170 0.000 0.000 0.245 81 I C 1.933 177.958 176.117 -0.154 0.000 1.100 81 I CA 1.452 62.571 61.300 -0.301 0.000 1.374 81 I CB -1.254 36.404 38.000 -0.571 0.000 1.057 81 I HN 0.099 nan 8.210 nan 0.000 0.413 82 D N 0.499 120.834 120.400 -0.109 0.000 2.264 82 D HA -0.142 4.499 4.640 0.000 0.000 0.208 82 D C 1.917 178.200 176.300 -0.029 0.000 0.966 82 D CA 0.810 54.788 54.000 -0.037 0.000 0.864 82 D CB -0.041 40.756 40.800 -0.005 0.000 0.933 82 D HN 0.383 nan 8.370 nan 0.000 0.499 83 Q N -0.090 119.689 119.800 -0.035 0.000 2.360 83 Q HA 0.160 4.500 4.340 0.000 0.000 0.202 83 Q C 2.287 178.251 176.000 -0.060 0.000 0.915 83 Q CA -0.138 55.644 55.803 -0.034 0.000 0.943 83 Q CB 0.196 28.920 28.738 -0.024 0.000 1.064 83 Q HN 0.376 nan 8.270 nan 0.000 0.511 84 L N 0.748 121.924 121.223 -0.079 0.000 2.081 84 L HA -0.219 4.122 4.340 0.000 0.000 0.212 84 L C 1.259 178.090 176.870 -0.066 0.000 1.080 84 L CA 1.255 56.038 54.840 -0.095 0.000 0.754 84 L CB -0.270 41.722 42.059 -0.111 0.000 0.893 84 L HN 0.130 nan 8.230 nan 0.000 0.433 85 D N -0.617 119.758 120.400 -0.043 0.000 2.363 85 D HA -0.050 4.590 4.640 0.000 0.000 0.220 85 D C 0.622 176.911 176.300 -0.019 0.000 0.994 85 D CA 0.622 54.606 54.000 -0.027 0.000 0.890 85 D CB -0.050 40.740 40.800 -0.015 0.000 0.906 85 D HN 0.170 nan 8.370 nan 0.000 0.530 86 N N 0.658 119.344 118.700 -0.023 0.000 2.664 86 N HA 0.095 4.835 4.740 0.000 0.000 0.257 86 N C -2.036 173.464 175.510 -0.018 0.000 1.108 86 N CA -1.694 51.350 53.050 -0.009 0.000 0.822 86 N CB 1.984 40.469 38.487 -0.003 0.000 1.199 86 N HN -0.199 nan 8.380 nan 0.000 0.529 87 P HA -0.122 nan 4.420 nan 0.000 0.218 87 P C 0.469 177.756 177.300 -0.021 0.000 1.146 87 P CA 1.056 64.144 63.100 -0.019 0.000 0.813 87 P CB 0.674 32.408 31.700 0.055 0.000 0.778 88 D N 0.103 120.545 120.400 0.070 0.000 2.144 88 D HA -0.125 4.515 4.640 0.000 0.000 0.200 88 D C 1.485 177.780 176.300 -0.009 0.000 0.978 88 D CA 1.096 55.154 54.000 0.096 0.000 0.833 88 D CB -0.308 40.560 40.800 0.115 0.000 0.961 88 D HN 0.189 nan 8.370 nan 0.000 0.470 89 D N 0.349 120.738 120.400 -0.019 0.000 2.162 89 D HA -0.067 4.573 4.640 0.000 0.000 0.203 89 D C 2.209 178.470 176.300 -0.065 0.000 0.967 89 D CA 0.076 54.059 54.000 -0.028 0.000 0.840 89 D CB -0.213 40.581 40.800 -0.009 0.000 0.972 89 D HN 0.114 nan 8.370 nan 0.000 0.482 90 L N 0.862 122.023 121.223 -0.102 0.000 2.017 90 L HA -0.149 4.192 4.340 0.000 0.000 0.208 90 L C 2.176 178.901 176.870 -0.241 0.000 1.073 90 L CA 1.395 56.138 54.840 -0.163 0.000 0.745 90 L CB -0.478 41.466 42.059 -0.192 0.000 0.894 90 L HN -0.148 nan 8.230 nan 0.000 0.432 91 V N -0.185 119.548 119.914 -0.302 0.000 2.343 91 V HA -0.353 3.768 4.120 0.000 0.000 0.247 91 V C 2.879 178.826 176.094 -0.245 0.000 1.051 91 V CA 1.750 63.813 62.300 -0.396 0.000 1.036 91 V CB -1.043 30.324 31.823 -0.761 0.000 0.654 91 V HN 0.876 nan 8.190 nan 0.000 0.451 92 C N 0.582 119.790 119.300 -0.153 0.000 2.435 92 C HA -0.021 4.439 4.460 0.000 0.000 0.279 92 C C 2.610 177.585 174.990 -0.025 0.000 1.321 92 C CA 0.694 59.671 59.018 -0.069 0.000 1.752 92 C CB -1.481 26.244 27.740 -0.025 0.000 1.959 92 C HN 0.491 nan 8.230 nan 0.000 0.500 93 V N 0.131 120.036 119.914 -0.016 0.000 2.591 93 V HA 0.013 4.133 4.120 0.000 0.000 0.249 93 V C 2.419 178.582 176.094 0.115 0.000 1.053 93 V CA 1.806 64.154 62.300 0.079 0.000 1.068 93 V CB -1.327 30.574 31.823 0.129 0.000 0.689 93 V HN 0.402 nan 8.190 nan 0.000 0.462 94 V N 1.116 120.979 119.914 -0.085 0.000 2.343 94 V HA -0.217 3.903 4.120 0.000 0.000 0.247 94 V C 2.802 178.895 176.094 -0.001 0.000 1.051 94 V CA 2.520 64.702 62.300 -0.197 0.000 1.036 94 V CB -0.766 30.788 31.823 -0.449 0.000 0.654 94 V HN 0.619 nan 8.190 nan 0.000 0.451 95 E N 0.094 120.269 120.200 -0.042 0.000 2.106 95 E HA -0.269 4.081 4.350 0.000 0.000 0.192 95 E C 2.183 178.806 176.600 0.039 0.000 0.984 95 E CA 1.295 57.684 56.400 -0.019 0.000 0.806 95 E CB -0.128 29.544 29.700 -0.047 0.000 0.750 95 E HN 0.475 nan 8.360 nan 0.000 0.458 96 K N 1.251 121.697 120.400 0.077 0.000 2.057 96 K HA -0.178 4.143 4.320 0.000 0.000 0.206 96 K C 1.791 178.473 176.600 0.135 0.000 1.050 96 K CA 1.102 57.443 56.287 0.091 0.000 0.935 96 K CB -0.516 32.044 32.500 0.101 0.000 0.715 96 K HN 0.102 nan 8.250 nan 0.000 0.439 97 F N 0.823 120.820 119.950 0.078 0.000 2.134 97 F HA -0.072 4.455 4.527 0.000 0.000 0.299 97 F C 1.870 177.745 175.800 0.124 0.000 1.097 97 F CA 1.685 59.767 58.000 0.137 0.000 1.264 97 F CB -0.596 38.551 39.000 0.244 0.000 1.001 97 F HN 0.107 nan 8.300 nan 0.000 0.479 98 A N -0.030 122.806 122.820 0.027 0.000 1.972 98 A HA -0.087 4.233 4.320 0.000 0.000 0.219 98 A C 2.281 179.814 177.584 -0.084 0.000 1.169 98 A CA 1.632 53.607 52.037 -0.102 0.000 0.635 98 A CB -1.380 17.584 19.000 -0.061 0.000 0.810 98 A HN 0.299 nan 8.150 nan 0.000 0.446 99 V N 1.219 121.101 119.914 -0.053 0.000 2.231 99 V HA -0.360 3.760 4.120 0.000 0.000 0.250 99 V C 2.328 178.379 176.094 -0.072 0.000 1.058 99 V CA 2.388 64.659 62.300 -0.048 0.000 1.022 99 V CB -1.004 30.800 31.823 -0.030 0.000 0.640 99 V HN 0.584 nan 8.190 nan 0.000 0.445 100 N N -0.640 117.996 118.700 -0.106 0.000 2.205 100 N HA -0.162 4.578 4.740 0.000 0.000 0.186 100 N C 1.710 177.073 175.510 -0.245 0.000 1.015 100 N CA 1.591 54.538 53.050 -0.173 0.000 0.862 100 N CB -0.449 37.903 38.487 -0.224 0.000 0.986 100 N HN 0.670 nan 8.380 nan 0.000 0.429 101 H N 0.116 119.045 119.070 -0.234 0.000 2.436 101 H HA 0.198 4.755 4.556 0.000 0.000 0.294 101 H C 2.035 177.279 175.328 -0.139 0.000 1.048 101 H CA 0.560 56.491 56.048 -0.194 0.000 1.353 101 H CB 0.034 29.660 29.762 -0.228 0.000 1.414 101 H HN 0.163 nan 8.280 nan 0.000 0.536 102 I N 0.312 120.868 120.570 -0.022 0.000 2.252 102 I HA -0.236 3.934 4.170 0.000 0.000 0.245 102 I C 2.343 178.438 176.117 -0.035 0.000 1.102 102 I CA 1.686 62.968 61.300 -0.030 0.000 1.385 102 I CB -0.347 37.632 38.000 -0.035 0.000 1.064 102 I HN 0.428 nan 8.210 nan 0.000 0.414 103 T N -1.459 113.064 114.554 -0.053 0.000 2.962 103 T HA -0.138 4.213 4.350 0.000 0.000 0.270 103 T C 1.823 176.493 174.700 -0.049 0.000 1.088 103 T CA 0.836 62.907 62.100 -0.048 0.000 1.127 103 T CB -0.329 68.504 68.868 -0.057 0.000 0.883 103 T HN 0.298 nan 8.240 nan 0.000 0.493 104 R N 0.726 121.182 120.500 -0.075 0.000 2.310 104 R HA 0.209 4.550 4.340 0.000 0.000 0.202 104 R C 0.140 176.428 176.300 -0.020 0.000 0.933 104 R CA -0.166 55.892 56.100 -0.070 0.000 1.054 104 R CB 0.135 30.339 30.300 -0.160 0.000 0.985 104 R HN 0.129 nan 8.270 nan 0.000 0.489 105 K N 0.267 120.660 120.400 -0.011 0.000 3.192 105 K HA -0.159 4.161 4.320 0.000 0.000 0.278 105 K C -0.633 175.974 176.600 0.012 0.000 1.164 105 K CA 0.648 56.950 56.287 0.025 0.000 0.816 105 K CB -1.678 30.866 32.500 0.074 0.000 1.256 105 K HN 0.175 nan 8.250 nan 0.000 0.497 106 I N 2.038 122.581 120.570 -0.045 0.000 2.308 106 I HA 0.040 4.211 4.170 0.000 0.000 0.293 106 I C 1.510 177.646 176.117 0.032 0.000 1.078 106 I CA -0.176 61.085 61.300 -0.065 0.000 1.292 106 I CB 0.532 38.513 38.000 -0.033 0.000 1.423 106 I HN 0.202 nan 8.210 nan 0.000 0.493 107 S N 5.069 120.804 115.700 0.057 0.000 2.624 107 S HA 0.435 4.905 4.470 0.000 0.000 0.263 107 S C 1.385 176.045 174.600 0.101 0.000 1.287 107 S CA -0.037 58.202 58.200 0.066 0.000 0.990 107 S CB 1.488 64.732 63.200 0.074 0.000 0.950 107 S HN 0.659 nan 8.310 nan 0.000 0.561 108 A N 1.335 124.198 122.820 0.071 0.000 1.940 108 A HA 0.121 4.441 4.320 0.000 0.000 0.219 108 A C 2.395 180.072 177.584 0.155 0.000 1.176 108 A CA 1.885 53.977 52.037 0.091 0.000 0.631 108 A CB -1.715 17.310 19.000 0.041 0.000 0.814 108 A HN 1.343 nan 8.150 nan 0.000 0.446 109 A N -0.681 122.212 122.820 0.122 0.000 1.898 109 A HA -0.131 4.189 4.320 0.000 0.000 0.216 109 A C 2.007 179.682 177.584 0.151 0.000 1.181 109 A CA 1.632 53.743 52.037 0.123 0.000 0.620 109 A CB -0.397 18.661 19.000 0.096 0.000 0.819 109 A HN 0.455 nan 8.150 nan 0.000 0.442 110 E N -0.943 119.353 120.200 0.161 0.000 2.051 110 E HA -0.164 4.186 4.350 0.000 0.000 0.192 110 E C 1.768 178.486 176.600 0.197 0.000 0.991 110 E CA 0.997 57.500 56.400 0.171 0.000 0.799 110 E CB -0.479 29.304 29.700 0.138 0.000 0.748 110 E HN 0.640 nan 8.360 nan 0.000 0.449 111 F N 1.294 121.290 119.950 0.076 0.000 2.161 111 F HA -0.124 4.404 4.527 0.000 0.000 0.300 111 F C 2.181 178.067 175.800 0.143 0.000 1.089 111 F CA 1.692 59.748 58.000 0.094 0.000 1.282 111 F CB -0.374 38.654 39.000 0.046 0.000 1.010 111 F HN 0.049 nan 8.300 nan 0.000 0.485 112 G N -0.340 108.617 108.800 0.262 0.000 2.535 112 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 112 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 112 G C 1.620 176.598 174.900 0.129 0.000 1.122 112 G CA 0.479 45.694 45.100 0.192 0.000 0.769 112 G HN 0.339 nan 8.290 nan 0.000 0.549 113 K N -0.639 119.830 120.400 0.115 0.000 2.442 113 K HA 0.049 4.369 4.320 0.000 0.000 0.198 113 K C 1.663 178.296 176.600 0.054 0.000 1.042 113 K CA 0.178 56.516 56.287 0.086 0.000 0.958 113 K CB -0.138 32.426 32.500 0.106 0.000 0.766 113 K HN 0.355 nan 8.250 nan 0.000 0.474 114 F N 2.044 121.925 119.950 -0.115 0.000 2.604 114 F HA -0.053 4.474 4.527 0.000 0.000 0.298 114 F C 1.341 177.088 175.800 -0.088 0.000 1.131 114 F CA 0.901 58.808 58.000 -0.154 0.000 1.457 114 F CB -0.115 38.702 39.000 -0.305 0.000 1.095 114 F HN 0.092 nan 8.300 nan 0.000 0.574 115 N N -0.486 118.269 118.700 0.092 0.000 2.166 115 N HA -0.149 4.591 4.740 0.000 0.000 0.186 115 N C 2.186 177.686 175.510 -0.016 0.000 1.019 115 N CA 0.946 54.042 53.050 0.076 0.000 0.856 115 N CB -0.482 38.066 38.487 0.103 0.000 0.993 115 N HN 0.365 nan 8.380 nan 0.000 0.426 116 G N 1.627 110.394 108.800 -0.056 0.000 2.433 116 G HA2 -0.141 3.819 3.960 0.000 0.000 0.216 116 G HA3 -0.141 3.819 3.960 0.000 0.000 0.216 116 G C -0.817 173.988 174.900 -0.159 0.000 1.186 116 G CA 0.545 45.596 45.100 -0.081 0.000 0.779 116 G HN 0.261 nan 8.290 nan 0.000 0.543 117 P HA -0.073 nan 4.420 nan 0.000 0.216 117 P C 1.912 179.004 177.300 -0.345 0.000 1.153 117 P CA 0.806 63.674 63.100 -0.388 0.000 0.858 117 P CB -0.050 31.229 31.700 -0.701 0.000 0.789 118 I N -0.598 119.775 120.570 -0.328 0.000 2.179 118 I HA -0.267 3.903 4.170 0.000 0.000 0.242 118 I C 2.479 178.479 176.117 -0.194 0.000 1.088 118 I CA 1.529 62.672 61.300 -0.262 0.000 1.357 118 I CB -0.441 37.468 38.000 -0.152 0.000 1.051 118 I HN -0.053 nan 8.210 nan 0.000 0.409 119 K N 1.502 121.840 120.400 -0.103 0.000 2.026 119 K HA -0.207 4.113 4.320 0.000 0.000 0.208 119 K C 2.117 178.685 176.600 -0.052 0.000 1.048 119 K CA 1.529 57.794 56.287 -0.037 0.000 0.929 119 K CB 0.035 32.537 32.500 0.003 0.000 0.713 119 K HN 0.169 nan 8.250 nan 0.000 0.439 120 K N 0.089 120.438 120.400 -0.085 0.000 2.057 120 K HA -0.107 4.214 4.320 0.000 0.000 0.207 120 K C 2.005 178.551 176.600 -0.089 0.000 1.049 120 K CA 1.507 57.746 56.287 -0.079 0.000 0.931 120 K CB -0.058 32.384 32.500 -0.098 0.000 0.714 120 K HN 0.003 nan 8.250 nan 0.000 0.440 121 V N 1.893 121.725 119.914 -0.135 0.000 2.427 121 V HA -0.218 3.903 4.120 0.000 0.000 0.248 121 V C 2.219 178.245 176.094 -0.113 0.000 1.051 121 V CA 1.466 63.680 62.300 -0.142 0.000 1.048 121 V CB -0.412 31.290 31.823 -0.201 0.000 0.666 121 V HN 0.260 nan 8.190 nan 0.000 0.456 122 L N 0.116 121.270 121.223 -0.114 0.000 1.994 122 L HA -0.160 4.180 4.340 0.000 0.000 0.208 122 L C 2.794 179.714 176.870 0.084 0.000 1.071 122 L CA 1.682 56.499 54.840 -0.038 0.000 0.745 122 L CB -0.853 41.198 42.059 -0.013 0.000 0.892 122 L HN 0.349 nan 8.230 nan 0.000 0.431 123 A N 0.229 123.079 122.820 0.049 0.000 1.917 123 A HA -0.275 4.045 4.320 0.000 0.000 0.219 123 A C 2.468 180.064 177.584 0.019 0.000 1.182 123 A CA 2.284 54.348 52.037 0.045 0.000 0.633 123 A CB -0.894 18.119 19.000 0.022 0.000 0.819 123 A HN 0.562 nan 8.150 nan 0.000 0.448 124 S N -0.982 114.717 115.700 -0.002 0.000 2.469 124 S HA -0.066 4.404 4.470 0.000 0.000 0.238 124 S C 1.249 175.848 174.600 -0.001 0.000 0.998 124 S CA 1.268 59.459 58.200 -0.015 0.000 0.957 124 S CB -0.092 63.086 63.200 -0.035 0.000 0.764 124 S HN 0.455 nan 8.310 nan 0.000 0.514 125 K N 1.241 121.669 120.400 0.047 0.000 2.373 125 K HA 0.272 4.592 4.320 0.000 0.000 0.202 125 K C -0.067 176.552 176.600 0.032 0.000 1.025 125 K CA -0.126 56.220 56.287 0.097 0.000 1.115 125 K CB -0.224 32.404 32.500 0.213 0.000 0.858 125 K HN 0.343 nan 8.250 nan 0.000 0.525 126 N N 0.381 119.058 118.700 -0.037 0.000 2.815 126 N HA -0.167 4.574 4.740 0.000 0.000 0.249 126 N C -1.161 174.122 175.510 -0.378 0.000 1.114 126 N CA 0.577 53.517 53.050 -0.185 0.000 0.717 126 N CB -1.699 36.640 38.487 -0.247 0.000 1.074 126 N HN 0.122 nan 8.380 nan 0.000 0.555 127 F N 0.980 120.855 119.950 -0.125 0.000 2.375 127 F HA 0.542 5.069 4.527 0.000 0.000 0.361 127 F C 1.607 177.451 175.800 0.073 0.000 1.117 127 F CA -0.298 57.585 58.000 -0.196 0.000 1.037 127 F CB 1.257 40.010 39.000 -0.412 0.000 1.192 127 F HN -0.011 nan 8.300 nan 0.000 0.452 128 G N 1.950 110.955 108.800 0.340 0.000 2.489 128 G HA2 0.019 3.980 3.960 0.000 0.000 0.271 128 G HA3 0.019 3.980 3.960 0.000 0.000 0.271 128 G C 0.444 175.526 174.900 0.303 0.000 1.427 128 G CA -0.293 44.969 45.100 0.270 0.000 1.057 128 G HN 0.564 nan 8.290 nan 0.000 0.532 129 D N -0.853 119.655 120.400 0.180 0.000 2.158 129 D HA -0.118 4.523 4.640 0.000 0.000 0.197 129 D C 2.146 178.521 176.300 0.124 0.000 0.995 129 D CA 1.217 55.299 54.000 0.137 0.000 0.846 129 D CB 0.051 40.901 40.800 0.083 0.000 0.941 129 D HN 0.474 nan 8.370 nan 0.000 0.456 130 K N -0.518 119.926 120.400 0.074 0.000 2.103 130 K HA -0.197 4.123 4.320 0.000 0.000 0.207 130 K C 1.676 178.228 176.600 -0.080 0.000 1.048 130 K CA 1.143 57.392 56.287 -0.062 0.000 0.930 130 K CB -0.124 32.254 32.500 -0.203 0.000 0.716 130 K HN 0.239 nan 8.250 nan 0.000 0.444 131 Y N -0.023 120.393 120.300 0.193 0.000 2.263 131 Y HA -0.040 4.510 4.550 0.000 0.000 0.292 131 Y C 2.366 178.459 175.900 0.323 0.000 1.130 131 Y CA 1.005 59.269 58.100 0.274 0.000 1.179 131 Y CB -0.368 38.303 38.460 0.352 0.000 0.998 131 Y HN 0.154 nan 8.280 nan 0.000 0.532 132 A N 0.423 123.465 122.820 0.369 0.000 1.933 132 A HA -0.224 4.096 4.320 0.000 0.000 0.218 132 A C 1.914 179.646 177.584 0.246 0.000 1.175 132 A CA 1.954 54.161 52.037 0.283 0.000 0.628 132 A CB -0.945 18.160 19.000 0.175 0.000 0.814 132 A HN 0.612 nan 8.150 nan 0.000 0.444 133 N N 0.060 118.861 118.700 0.167 0.000 2.120 133 N HA -0.082 4.659 4.740 0.000 0.000 0.188 133 N C 1.990 177.556 175.510 0.093 0.000 1.024 133 N CA 0.940 54.053 53.050 0.105 0.000 0.852 133 N CB -0.239 38.279 38.487 0.052 0.000 1.003 133 N HN 0.501 nan 8.380 nan 0.000 0.424 134 A N 0.559 123.430 122.820 0.085 0.000 1.902 134 A HA -0.142 4.178 4.320 0.000 0.000 0.217 134 A C 1.650 179.214 177.584 -0.033 0.000 1.181 134 A CA 1.093 53.124 52.037 -0.010 0.000 0.623 134 A CB -0.950 18.017 19.000 -0.054 0.000 0.818 134 A HN 0.428 nan 8.150 nan 0.000 0.443 135 W N -0.354 120.982 121.300 0.060 0.000 2.402 135 W HA 0.057 4.717 4.660 0.000 0.000 0.286 135 W C 2.697 179.250 176.519 0.057 0.000 1.221 135 W CA 1.240 58.622 57.345 0.062 0.000 1.257 135 W CB -0.161 29.351 29.460 0.087 0.000 1.120 135 W HN 0.380 nan 8.180 nan 0.000 0.551 136 A N 0.317 123.288 122.820 0.252 0.000 1.972 136 A HA -0.209 4.112 4.320 0.000 0.000 0.219 136 A C 1.873 179.517 177.584 0.100 0.000 1.169 136 A CA 1.686 53.827 52.037 0.172 0.000 0.635 136 A CB -0.525 18.554 19.000 0.131 0.000 0.810 136 A HN 0.315 nan 8.150 nan 0.000 0.446 137 K N -1.063 119.363 120.400 0.045 0.000 2.155 137 K HA -0.012 4.309 4.320 0.000 0.000 0.203 137 K C 1.834 178.401 176.600 -0.055 0.000 1.052 137 K CA 1.015 57.294 56.287 -0.014 0.000 0.948 137 K CB -0.227 32.247 32.500 -0.044 0.000 0.728 137 K HN 0.393 nan 8.250 nan 0.000 0.448 138 L N 0.886 122.062 121.223 -0.078 0.000 2.044 138 L HA -0.110 4.230 4.340 0.000 0.000 0.205 138 L C 1.954 178.790 176.870 -0.057 0.000 1.075 138 L CA 1.435 56.191 54.840 -0.141 0.000 0.747 138 L CB -0.374 41.545 42.059 -0.234 0.000 0.903 138 L HN -0.135 nan 8.230 nan 0.000 0.435 139 V N 0.425 120.393 119.914 0.091 0.000 2.324 139 V HA -0.338 3.782 4.120 0.000 0.000 0.250 139 V C 2.825 178.980 176.094 0.102 0.000 1.060 139 V CA 1.685 64.099 62.300 0.191 0.000 1.042 139 V CB -1.423 30.567 31.823 0.278 0.000 0.650 139 V HN 0.620 nan 8.190 nan 0.000 0.450 140 A N -0.403 122.446 122.820 0.048 0.000 2.024 140 A HA -0.156 4.165 4.320 0.000 0.000 0.220 140 A C 2.351 179.896 177.584 -0.064 0.000 1.164 140 A CA 1.980 54.022 52.037 0.008 0.000 0.643 140 A CB -0.560 18.442 19.000 0.004 0.000 0.806 140 A HN 0.386 nan 8.150 nan 0.000 0.451 141 V N -0.648 119.193 119.914 -0.122 0.000 2.358 141 V HA -0.197 3.923 4.120 0.000 0.000 0.246 141 V C 2.518 178.467 176.094 -0.240 0.000 1.047 141 V CA 1.869 64.051 62.300 -0.195 0.000 1.035 141 V CB -0.673 30.984 31.823 -0.276 0.000 0.658 141 V HN 0.378 nan 8.190 nan 0.000 0.452 142 V N -0.414 119.338 119.914 -0.270 0.000 2.358 142 V HA -0.280 3.840 4.120 0.000 0.000 0.246 142 V C 2.461 178.359 176.094 -0.327 0.000 1.047 142 V CA 1.846 63.936 62.300 -0.351 0.000 1.035 142 V CB -0.707 30.846 31.823 -0.450 0.000 0.658 142 V HN 0.561 nan 8.190 nan 0.000 0.452 143 Q N 0.010 119.682 119.800 -0.212 0.000 2.135 143 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 143 Q C 2.330 178.265 176.000 -0.107 0.000 0.981 143 Q CA 1.744 57.471 55.803 -0.128 0.000 0.856 143 Q CB -0.426 28.317 28.738 0.008 0.000 0.902 143 Q HN 0.679 nan 8.270 nan 0.000 0.425 144 A N 0.581 123.338 122.820 -0.106 0.000 2.125 144 A HA -0.010 4.310 4.320 0.000 0.000 0.219 144 A C 2.015 179.541 177.584 -0.095 0.000 1.156 144 A CA 1.387 53.373 52.037 -0.085 0.000 0.671 144 A CB -0.292 18.657 19.000 -0.085 0.000 0.794 144 A HN 0.365 nan 8.150 nan 0.000 0.459 145 A N -1.179 121.561 122.820 -0.133 0.000 2.308 145 A HA 0.549 4.869 4.320 0.000 0.000 0.217 145 A C 0.842 178.360 177.584 -0.110 0.000 1.216 145 A CA -0.173 51.793 52.037 -0.118 0.000 0.864 145 A CB -0.089 18.830 19.000 -0.135 0.000 0.902 145 A HN 0.399 nan 8.150 nan 0.000 0.499 146 L N 0.000 121.149 121.223 -0.123 0.000 2.949 146 L HA 0.000 4.340 4.340 0.000 0.000 0.249 146 L CA 0.000 54.780 54.840 -0.101 0.000 0.813 146 L CB 0.000 41.977 42.059 -0.136 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502