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 5hbi_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI ILMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKINGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.585 174.600 -0.025 0.000 1.055 2 S CA 0.000 58.211 58.200 0.019 0.000 1.107 2 S CB 0.000 63.249 63.200 0.081 0.000 0.593 3 V N 0.890 120.747 119.914 -0.094 0.000 2.407 3 V HA -0.167 3.954 4.120 0.000 0.000 0.248 3 V C 1.958 177.882 176.094 -0.284 0.000 1.055 3 V CA 1.940 64.097 62.300 -0.240 0.000 1.049 3 V CB -1.351 30.244 31.823 -0.379 0.000 0.662 3 V HN 0.884 nan 8.190 nan 0.000 0.455 4 Y N 0.529 120.794 120.300 -0.057 0.000 2.274 4 Y HA -0.173 4.377 4.550 0.000 0.000 0.290 4 Y C 2.477 178.348 175.900 -0.049 0.000 1.145 4 Y CA 1.542 59.611 58.100 -0.052 0.000 1.203 4 Y CB -0.434 38.002 38.460 -0.041 0.000 0.984 4 Y HN 0.293 nan 8.280 nan 0.000 0.533 5 D N -0.466 119.990 120.400 0.093 0.000 2.123 5 D HA -0.084 4.556 4.640 0.000 0.000 0.200 5 D C 2.293 178.587 176.300 -0.009 0.000 0.976 5 D CA 1.227 55.249 54.000 0.038 0.000 0.831 5 D CB -0.486 40.330 40.800 0.027 0.000 0.974 5 D HN 0.297 nan 8.370 nan 0.000 0.469 6 A N 1.251 124.046 122.820 -0.041 0.000 1.908 6 A HA -0.100 4.220 4.320 0.000 0.000 0.218 6 A C 2.313 179.844 177.584 -0.089 0.000 1.181 6 A CA 2.292 54.286 52.037 -0.071 0.000 0.627 6 A CB -0.739 18.201 19.000 -0.101 0.000 0.818 6 A HN 0.232 nan 8.150 nan 0.000 0.445 7 A N -0.275 122.480 122.820 -0.108 0.000 1.972 7 A HA 0.182 4.503 4.320 0.000 0.000 0.219 7 A C 2.398 179.943 177.584 -0.065 0.000 1.169 7 A CA 1.873 53.843 52.037 -0.112 0.000 0.635 7 A CB -0.868 18.052 19.000 -0.135 0.000 0.810 7 A HN 1.115 nan 8.150 nan 0.000 0.446 8 A N -1.175 121.627 122.820 -0.030 0.000 2.121 8 A HA -0.117 4.203 4.320 0.000 0.000 0.218 8 A C 1.927 179.493 177.584 -0.030 0.000 1.154 8 A CA 1.204 53.231 52.037 -0.017 0.000 0.679 8 A CB -0.334 18.667 19.000 0.003 0.000 0.795 8 A HN 0.536 nan 8.150 nan 0.000 0.458 9 Q N -0.504 119.271 119.800 -0.041 0.000 2.472 9 Q HA 0.082 4.423 4.340 0.000 0.000 0.208 9 Q C -0.067 175.899 176.000 -0.056 0.000 0.958 9 Q CA 0.382 56.158 55.803 -0.044 0.000 0.932 9 Q CB -0.113 28.598 28.738 -0.045 0.000 1.007 9 Q HN 0.629 nan 8.270 nan 0.000 0.508 10 L N 2.774 123.956 121.223 -0.068 0.000 2.387 10 L HA 0.120 4.461 4.340 0.000 0.000 0.267 10 L C 0.792 177.624 176.870 -0.063 0.000 1.197 10 L CA -0.415 54.376 54.840 -0.083 0.000 1.070 10 L CB -0.249 41.745 42.059 -0.108 0.000 1.349 10 L HN 0.014 nan 8.230 nan 0.000 0.422 11 T N -1.697 112.824 114.554 -0.054 0.000 2.726 11 T HA 0.312 4.663 4.350 0.000 0.000 0.294 11 T C 1.515 176.190 174.700 -0.041 0.000 1.013 11 T CA -0.033 62.042 62.100 -0.041 0.000 0.996 11 T CB 1.618 70.465 68.868 -0.035 0.000 1.016 11 T HN 0.433 nan 8.240 nan 0.000 0.529 12 A N 0.893 123.696 122.820 -0.029 0.000 1.903 12 A HA -0.174 4.147 4.320 0.000 0.000 0.219 12 A C 2.092 179.662 177.584 -0.024 0.000 1.191 12 A CA 2.057 54.080 52.037 -0.022 0.000 0.638 12 A CB -1.144 17.848 19.000 -0.013 0.000 0.823 12 A HN 0.947 nan 8.150 nan 0.000 0.451 13 D N -0.429 119.955 120.400 -0.027 0.000 2.117 13 D HA -0.086 4.554 4.640 0.000 0.000 0.198 13 D C 2.104 178.377 176.300 -0.046 0.000 0.982 13 D CA 1.481 55.463 54.000 -0.030 0.000 0.828 13 D CB -0.375 40.404 40.800 -0.034 0.000 0.967 13 D HN 0.269 nan 8.370 nan 0.000 0.464 14 V N 1.634 121.512 119.914 -0.061 0.000 2.295 14 V HA -0.227 3.894 4.120 0.000 0.000 0.246 14 V C 2.435 178.470 176.094 -0.098 0.000 1.049 14 V CA 1.513 63.761 62.300 -0.087 0.000 1.024 14 V CB -0.357 31.410 31.823 -0.092 0.000 0.648 14 V HN 0.141 nan 8.190 nan 0.000 0.447 15 K N -0.344 120.006 120.400 -0.083 0.000 2.063 15 K HA -0.202 4.119 4.320 0.000 0.000 0.208 15 K C 2.359 178.934 176.600 -0.042 0.000 1.048 15 K CA 1.107 57.345 56.287 -0.083 0.000 0.928 15 K CB -0.231 32.233 32.500 -0.060 0.000 0.713 15 K HN 0.195 nan 8.250 nan 0.000 0.442 16 K N 1.377 121.771 120.400 -0.009 0.000 2.026 16 K HA -0.144 4.176 4.320 0.000 0.000 0.208 16 K C 1.602 178.255 176.600 0.088 0.000 1.048 16 K CA 1.550 57.860 56.287 0.038 0.000 0.929 16 K CB -0.301 32.223 32.500 0.040 0.000 0.713 16 K HN 0.123 nan 8.250 nan 0.000 0.439 17 D N 0.732 121.173 120.400 0.069 0.000 2.144 17 D HA -0.109 4.531 4.640 0.000 0.000 0.200 17 D C 2.086 178.525 176.300 0.231 0.000 0.978 17 D CA 0.617 54.729 54.000 0.186 0.000 0.833 17 D CB -0.083 40.697 40.800 -0.034 0.000 0.961 17 D HN 0.142 nan 8.370 nan 0.000 0.470 18 L N 0.379 121.595 121.223 -0.011 0.000 2.017 18 L HA -0.131 4.209 4.340 0.000 0.000 0.208 18 L C 2.621 179.521 176.870 0.051 0.000 1.073 18 L CA 1.185 55.911 54.840 -0.190 0.000 0.745 18 L CB -0.226 41.562 42.059 -0.452 0.000 0.894 18 L HN -0.055 nan 8.230 nan 0.000 0.432 19 R N -0.193 120.349 120.500 0.071 0.000 2.081 19 R HA -0.147 4.193 4.340 0.000 0.000 0.235 19 R C 1.934 178.351 176.300 0.196 0.000 1.131 19 R CA 1.476 57.669 56.100 0.154 0.000 0.960 19 R CB -0.407 29.955 30.300 0.103 0.000 0.856 19 R HN 0.363 nan 8.270 nan 0.000 0.436 20 D N 0.274 120.786 120.400 0.186 0.000 2.117 20 D HA -0.124 4.516 4.640 0.000 0.000 0.197 20 D C 2.091 178.430 176.300 0.065 0.000 0.987 20 D CA 1.910 56.020 54.000 0.185 0.000 0.829 20 D CB -0.224 40.751 40.800 0.291 0.000 0.961 20 D HN 0.222 nan 8.370 nan 0.000 0.460 21 S N -0.357 115.326 115.700 -0.028 0.000 2.387 21 S HA -0.140 4.331 4.470 0.000 0.000 0.226 21 S C 2.043 176.531 174.600 -0.187 0.000 1.026 21 S CA 0.295 58.146 58.200 -0.583 0.000 0.972 21 S CB -0.992 61.980 63.200 -0.380 0.000 0.814 21 S HN 0.498 nan 8.310 nan 0.000 0.477 22 W N 2.947 124.275 121.300 0.047 0.000 2.374 22 W HA -0.125 4.535 4.660 0.000 0.000 0.288 22 W C 2.119 178.626 176.519 -0.020 0.000 1.218 22 W CA 1.612 59.013 57.345 0.094 0.000 1.245 22 W CB -0.167 29.401 29.460 0.180 0.000 1.126 22 W HN 0.407 nan 8.180 nan 0.000 0.545 23 K N 0.267 120.625 120.400 -0.071 0.000 2.063 23 K HA -0.219 4.101 4.320 0.000 0.000 0.208 23 K C 1.713 178.172 176.600 -0.235 0.000 1.048 23 K CA 2.176 58.380 56.287 -0.139 0.000 0.928 23 K CB -0.389 32.108 32.500 -0.005 0.000 0.713 23 K HN 0.035 nan 8.250 nan 0.000 0.442 24 V N 1.628 121.406 119.914 -0.227 0.000 2.300 24 V HA -0.158 3.963 4.120 0.000 0.000 0.241 24 V C 2.186 178.081 176.094 -0.332 0.000 1.034 24 V CA 1.696 63.877 62.300 -0.197 0.000 1.021 24 V CB -0.416 31.389 31.823 -0.031 0.000 0.662 24 V HN 0.492 nan 8.190 nan 0.000 0.458 25 I N -0.373 119.933 120.570 -0.439 0.000 2.676 25 I HA 0.070 4.240 4.170 0.000 0.000 0.259 25 I C 2.152 177.830 176.117 -0.732 0.000 1.194 25 I CA 1.649 62.666 61.300 -0.472 0.000 1.473 25 I CB -0.926 36.827 38.000 -0.411 0.000 1.096 25 I HN 0.235 nan 8.210 nan 0.000 0.443 26 G N 1.380 109.422 108.800 -1.264 0.000 2.572 26 G HA2 -0.168 3.792 3.960 0.000 0.000 0.216 26 G HA3 -0.168 3.792 3.960 0.000 0.000 0.216 26 G C 1.738 176.176 174.900 -0.769 0.000 1.133 26 G CA 0.737 44.832 45.100 -1.676 0.000 0.791 26 G HN 0.587 nan 8.290 nan 0.000 0.538 27 S N -0.540 114.847 115.700 -0.523 0.000 2.453 27 S HA -0.039 4.432 4.470 0.000 0.000 0.231 27 S C 0.763 175.222 174.600 -0.235 0.000 1.005 27 S CA 0.953 58.972 58.200 -0.302 0.000 0.949 27 S CB 0.187 63.257 63.200 -0.217 0.000 0.774 27 S HN 0.185 nan 8.310 nan 0.000 0.510 28 D N 0.657 120.903 120.400 -0.256 0.000 2.412 28 D HA 0.376 5.017 4.640 0.000 0.000 0.276 28 D C 0.567 176.751 176.300 -0.194 0.000 1.196 28 D CA -0.436 53.457 54.000 -0.180 0.000 0.905 28 D CB 0.802 41.518 40.800 -0.140 0.000 1.081 28 D HN 0.103 nan 8.370 nan 0.000 0.502 29 K N 1.406 121.693 120.400 -0.189 0.000 2.057 29 K HA -0.148 4.172 4.320 0.000 0.000 0.207 29 K C 1.735 178.277 176.600 -0.097 0.000 1.049 29 K CA 0.886 57.069 56.287 -0.172 0.000 0.931 29 K CB 0.316 32.696 32.500 -0.200 0.000 0.714 29 K HN 0.200 nan 8.250 nan 0.000 0.440 30 K N 0.486 120.852 120.400 -0.056 0.000 2.002 30 K HA -0.140 4.180 4.320 0.000 0.000 0.209 30 K C 2.189 178.759 176.600 -0.049 0.000 1.048 30 K CA 1.733 58.002 56.287 -0.031 0.000 0.930 30 K CB -0.332 32.162 32.500 -0.011 0.000 0.714 30 K HN 0.214 nan 8.250 nan 0.000 0.438 31 G N 0.767 109.528 108.800 -0.065 0.000 2.433 31 G HA2 -0.239 3.722 3.960 0.000 0.000 0.216 31 G HA3 -0.239 3.722 3.960 0.000 0.000 0.216 31 G C 1.300 176.148 174.900 -0.087 0.000 1.186 31 G CA 0.825 45.885 45.100 -0.068 0.000 0.779 31 G HN 0.302 nan 8.290 nan 0.000 0.543 32 N N 1.100 119.730 118.700 -0.116 0.000 2.354 32 N HA -0.034 4.707 4.740 0.000 0.000 0.179 32 N C 2.289 177.721 175.510 -0.131 0.000 1.021 32 N CA 1.053 54.021 53.050 -0.137 0.000 0.887 32 N CB -0.541 37.835 38.487 -0.184 0.000 0.974 32 N HN 0.317 nan 8.380 nan 0.000 0.437 33 G N 0.847 109.579 108.800 -0.113 0.000 2.404 33 G HA2 -0.161 3.799 3.960 0.000 0.000 0.215 33 G HA3 -0.161 3.799 3.960 0.000 0.000 0.215 33 G C 1.664 176.508 174.900 -0.094 0.000 1.174 33 G CA 0.613 45.652 45.100 -0.102 0.000 0.780 33 G HN 0.172 nan 8.290 nan 0.000 0.537 34 V N 1.595 121.469 119.914 -0.067 0.000 2.427 34 V HA -0.102 4.019 4.120 0.000 0.000 0.248 34 V C 3.322 179.365 176.094 -0.084 0.000 1.051 34 V CA 1.892 64.162 62.300 -0.051 0.000 1.048 34 V CB -0.758 31.052 31.823 -0.022 0.000 0.666 34 V HN 0.479 nan 8.190 nan 0.000 0.456 35 A N -0.157 122.608 122.820 -0.092 0.000 1.883 35 A HA -0.203 4.118 4.320 0.000 0.000 0.217 35 A C 2.237 179.736 177.584 -0.143 0.000 1.186 35 A CA 1.942 53.917 52.037 -0.103 0.000 0.624 35 A CB -0.594 18.347 19.000 -0.099 0.000 0.822 35 A HN 0.484 nan 8.150 nan 0.000 0.444 36 L N -1.245 119.879 121.223 -0.165 0.000 2.013 36 L HA -0.262 4.078 4.340 0.000 0.000 0.212 36 L C 2.915 179.612 176.870 -0.289 0.000 1.073 36 L CA 1.534 56.251 54.840 -0.205 0.000 0.753 36 L CB -0.466 41.474 42.059 -0.198 0.000 0.890 36 L HN 0.368 nan 8.230 nan 0.000 0.432 37 M N -0.610 118.795 119.600 -0.324 0.000 2.099 37 M HA -0.131 4.349 4.480 0.000 0.000 0.262 37 M C 2.569 178.438 176.300 -0.719 0.000 1.067 37 M CA 2.328 57.266 55.300 -0.604 0.000 1.124 37 M CB -1.607 30.750 32.600 -0.405 0.000 1.353 37 M HN 0.428 nan 8.290 nan 0.000 0.410 38 T N -2.799 111.579 114.554 -0.293 0.000 2.867 38 T HA -0.079 4.271 4.350 0.000 0.000 0.268 38 T C 1.769 176.392 174.700 -0.128 0.000 1.057 38 T CA 1.811 63.847 62.100 -0.106 0.000 1.136 38 T CB -0.871 67.991 68.868 -0.010 0.000 0.874 38 T HN 0.274 nan 8.240 nan 0.000 0.466 39 T N 2.183 116.633 114.554 -0.172 0.000 2.821 39 T HA 0.068 4.418 4.350 0.000 0.000 0.267 39 T C 1.772 176.378 174.700 -0.156 0.000 1.046 39 T CA 1.052 63.075 62.100 -0.128 0.000 1.139 39 T CB -0.495 68.299 68.868 -0.123 0.000 0.871 39 T HN 0.238 nan 8.240 nan 0.000 0.454 40 L N 0.725 121.769 121.223 -0.298 0.000 1.989 40 L HA -0.044 4.296 4.340 0.000 0.000 0.211 40 L C 1.918 178.707 176.870 -0.135 0.000 1.071 40 L CA 1.895 56.562 54.840 -0.287 0.000 0.749 40 L CB -0.837 40.921 42.059 -0.501 0.000 0.890 40 L HN 0.130 nan 8.230 nan 0.000 0.431 41 F N 0.036 119.936 119.950 -0.084 0.000 2.186 41 F HA -0.058 4.470 4.527 0.000 0.000 0.299 41 F C 2.564 178.344 175.800 -0.032 0.000 1.090 41 F CA 0.841 58.804 58.000 -0.062 0.000 1.307 41 F CB -1.720 37.224 39.000 -0.094 0.000 1.019 41 F HN 0.215 nan 8.300 nan 0.000 0.489 42 A N -0.144 122.756 122.820 0.134 0.000 1.897 42 A HA -0.125 4.195 4.320 0.000 0.000 0.215 42 A C 1.806 179.420 177.584 0.049 0.000 1.181 42 A CA 1.872 53.953 52.037 0.074 0.000 0.620 42 A CB -0.672 18.350 19.000 0.036 0.000 0.821 42 A HN 0.246 nan 8.150 nan 0.000 0.443 43 D N -0.475 119.943 120.400 0.030 0.000 2.305 43 D HA 0.035 4.675 4.640 0.000 0.000 0.206 43 D C -0.293 176.031 176.300 0.040 0.000 0.974 43 D CA 0.724 54.737 54.000 0.022 0.000 0.871 43 D CB -0.133 40.666 40.800 -0.002 0.000 0.947 43 D HN 0.498 nan 8.370 nan 0.000 0.516 44 N N 0.098 118.838 118.700 0.067 0.000 2.703 44 N HA 0.134 4.875 4.740 0.000 0.000 0.283 44 N C 0.383 175.974 175.510 0.135 0.000 1.851 44 N CA -0.105 53.000 53.050 0.091 0.000 0.826 44 N CB 1.037 39.580 38.487 0.093 0.000 1.239 44 N HN -0.126 nan 8.380 nan 0.000 0.495 45 Q N 0.680 120.543 119.800 0.106 0.000 2.308 45 Q HA -0.216 4.124 4.340 0.000 0.000 0.209 45 Q C 1.617 177.669 176.000 0.087 0.000 0.985 45 Q CA 1.160 57.021 55.803 0.098 0.000 0.881 45 Q CB 0.123 28.893 28.738 0.055 0.000 0.917 45 Q HN 0.586 nan 8.270 nan 0.000 0.443 46 E N 0.153 120.404 120.200 0.085 0.000 2.409 46 E HA -0.143 4.208 4.350 0.000 0.000 0.198 46 E C 1.408 178.065 176.600 0.094 0.000 1.024 46 E CA 1.582 58.018 56.400 0.061 0.000 0.861 46 E CB -0.223 29.511 29.700 0.058 0.000 0.788 46 E HN 0.397 nan 8.360 nan 0.000 0.521 47 T N -1.587 113.102 114.554 0.224 0.000 3.067 47 T HA 0.179 4.529 4.350 0.000 0.000 0.257 47 T C 2.090 177.068 174.700 0.463 0.000 1.105 47 T CA 0.041 62.396 62.100 0.425 0.000 1.104 47 T CB -0.415 68.781 68.868 0.545 0.000 0.925 47 T HN 0.106 nan 8.240 nan 0.000 0.498 48 I N 2.006 122.723 120.570 0.246 0.000 2.264 48 I HA -0.075 4.095 4.170 0.000 0.000 0.248 48 I C 2.958 179.116 176.117 0.068 0.000 1.111 48 I CA 1.316 62.652 61.300 0.060 0.000 1.382 48 I CB -0.869 37.045 38.000 -0.143 0.000 1.060 48 I HN 0.440 nan 8.210 nan 0.000 0.418 49 G N 0.401 109.179 108.800 -0.036 0.000 2.469 49 G HA2 -0.296 3.665 3.960 0.000 0.000 0.220 49 G HA3 -0.296 3.665 3.960 0.000 0.000 0.220 49 G C 1.400 176.242 174.900 -0.096 0.000 1.136 49 G CA 0.819 45.844 45.100 -0.126 0.000 0.759 49 G HN 0.307 nan 8.290 nan 0.000 0.562 50 Y N -0.380 119.921 120.300 0.001 0.000 2.333 50 Y HA 0.079 4.629 4.550 0.001 0.000 0.290 50 Y C 1.495 177.204 175.900 -0.317 0.000 1.144 50 Y CA 0.275 58.263 58.100 -0.187 0.000 1.228 50 Y CB -0.337 37.932 38.460 -0.319 0.000 0.985 50 Y HN 0.202 nan 8.280 nan 0.000 0.542 51 F N -0.220 119.794 119.950 0.106 0.000 2.819 51 F HA 0.232 4.759 4.527 0.000 0.000 0.294 51 F C 1.686 177.448 175.800 -0.063 0.000 1.166 51 F CA -0.511 57.492 58.000 0.005 0.000 1.374 51 F CB -0.199 38.788 39.000 -0.022 0.000 0.956 51 F HN -0.156 nan 8.300 nan 0.000 0.509 52 K N 0.990 121.429 120.400 0.064 0.000 2.074 52 K HA -0.223 4.097 4.320 0.000 0.000 0.209 52 K C 2.411 179.022 176.600 0.019 0.000 1.048 52 K CA 1.464 57.761 56.287 0.016 0.000 0.926 52 K CB -0.027 32.470 32.500 -0.004 0.000 0.713 52 K HN 0.215 nan 8.250 nan 0.000 0.444 53 R N 0.531 121.047 120.500 0.028 0.000 2.159 53 R HA -0.094 4.246 4.340 0.000 0.000 0.237 53 R C 1.749 178.073 176.300 0.040 0.000 1.131 53 R CA 1.184 57.302 56.100 0.030 0.000 0.982 53 R CB -0.142 30.176 30.300 0.031 0.000 0.868 53 R HN 0.276 nan 8.270 nan 0.000 0.453 54 L N -0.092 121.164 121.223 0.055 0.000 2.610 54 L HA 0.130 4.470 4.340 0.000 0.000 0.232 54 L C 1.418 178.296 176.870 0.013 0.000 1.149 54 L CA 0.385 55.254 54.840 0.048 0.000 0.872 54 L CB -0.454 41.642 42.059 0.062 0.000 0.992 54 L HN 0.490 nan 8.230 nan 0.000 0.447 55 G N 0.814 109.612 108.800 -0.003 0.000 2.527 55 G HA2 -0.373 3.587 3.960 0.000 0.000 0.268 55 G HA3 -0.373 3.587 3.960 0.000 0.000 0.268 55 G C -0.205 174.665 174.900 -0.050 0.000 1.175 55 G CA 0.148 45.236 45.100 -0.020 0.000 0.962 55 G HN 0.322 nan 8.290 nan 0.000 0.560 56 D N 1.284 121.659 120.400 -0.041 0.000 2.498 56 D HA 0.378 5.019 4.640 0.000 0.000 0.229 56 D C 1.973 178.232 176.300 -0.067 0.000 1.188 56 D CA 0.848 54.815 54.000 -0.056 0.000 1.028 56 D CB 0.401 41.181 40.800 -0.033 0.000 1.087 56 D HN 1.039 nan 8.370 nan 0.000 0.510 57 V N 0.783 120.616 119.914 -0.136 0.000 2.828 57 V HA -0.222 3.899 4.120 0.000 0.000 0.260 57 V C 1.844 177.910 176.094 -0.046 0.000 1.101 57 V CA 1.762 63.974 62.300 -0.146 0.000 1.123 57 V CB -0.786 30.725 31.823 -0.520 0.000 0.704 57 V HN 0.448 nan 8.190 nan 0.000 0.493 58 S N 0.263 115.932 115.700 -0.052 0.000 2.474 58 S HA -0.180 4.290 4.470 0.000 0.000 0.235 58 S C 1.807 176.410 174.600 0.005 0.000 0.997 58 S CA 1.294 59.488 58.200 -0.010 0.000 0.949 58 S CB -0.591 62.596 63.200 -0.022 0.000 0.766 58 S HN 0.767 nan 8.310 nan 0.000 0.517 59 Q N 1.326 121.126 119.800 0.000 0.000 2.369 59 Q HA 0.214 4.554 4.340 0.000 0.000 0.206 59 Q C 1.747 177.758 176.000 0.018 0.000 0.963 59 Q CA 0.294 56.100 55.803 0.007 0.000 0.894 59 Q CB -0.571 28.169 28.738 0.003 0.000 0.965 59 Q HN 0.703 nan 8.270 nan 0.000 0.475 60 G N 1.568 110.388 108.800 0.034 0.000 2.622 60 G HA2 -0.464 3.497 3.960 0.000 0.000 0.307 60 G HA3 -0.464 3.497 3.960 0.000 0.000 0.307 60 G C 0.643 175.563 174.900 0.033 0.000 1.226 60 G CA 0.592 45.716 45.100 0.040 0.000 0.997 60 G HN 0.318 nan 8.290 nan 0.000 0.551 61 M N 1.365 120.977 119.600 0.020 0.000 2.195 61 M HA 0.142 4.622 4.480 0.000 0.000 0.260 61 M C 2.735 179.046 176.300 0.018 0.000 1.066 61 M CA 2.827 58.136 55.300 0.016 0.000 1.089 61 M CB -0.778 31.826 32.600 0.006 0.000 1.377 61 M HN 1.263 nan 8.290 nan 0.000 0.411 62 A N -0.400 122.430 122.820 0.016 0.000 2.121 62 A HA -0.055 4.265 4.320 0.000 0.000 0.218 62 A C 1.205 178.800 177.584 0.018 0.000 1.154 62 A CA 0.741 52.786 52.037 0.014 0.000 0.679 62 A CB -0.877 18.129 19.000 0.009 0.000 0.795 62 A HN 0.573 nan 8.150 nan 0.000 0.458 63 N N 0.820 119.534 118.700 0.024 0.000 2.415 63 N HA 0.056 4.797 4.740 0.000 0.000 0.246 63 N C -0.477 175.057 175.510 0.039 0.000 1.078 63 N CA -0.148 52.919 53.050 0.028 0.000 0.942 63 N CB 0.676 39.181 38.487 0.030 0.000 1.140 63 N HN 0.118 nan 8.380 nan 0.000 0.501 64 D N 3.328 123.749 120.400 0.036 0.000 2.144 64 D HA -0.133 4.507 4.640 0.000 0.000 0.199 64 D C 1.211 177.546 176.300 0.058 0.000 0.984 64 D CA 1.380 55.405 54.000 0.041 0.000 0.834 64 D CB 0.408 41.227 40.800 0.033 0.000 0.955 64 D HN 0.614 nan 8.370 nan 0.000 0.465 65 K N -0.051 120.386 120.400 0.062 0.000 2.103 65 K HA -0.062 4.258 4.320 0.000 0.000 0.204 65 K C 2.036 178.711 176.600 0.125 0.000 1.052 65 K CA 0.269 56.607 56.287 0.085 0.000 0.945 65 K CB -0.094 32.450 32.500 0.072 0.000 0.722 65 K HN 0.058 nan 8.250 nan 0.000 0.443 66 L N 1.586 122.876 121.223 0.111 0.000 2.056 66 L HA -0.099 4.241 4.340 0.000 0.000 0.207 66 L C 2.352 179.310 176.870 0.147 0.000 1.078 66 L CA 1.545 56.473 54.840 0.147 0.000 0.749 66 L CB -0.349 41.780 42.059 0.116 0.000 0.901 66 L HN -0.003 nan 8.230 nan 0.000 0.433 67 R N -0.692 119.865 120.500 0.096 0.000 2.073 67 R HA -0.120 4.220 4.340 0.000 0.000 0.234 67 R C 2.197 178.546 176.300 0.081 0.000 1.134 67 R CA 1.422 57.565 56.100 0.072 0.000 0.952 67 R CB -0.816 29.514 30.300 0.050 0.000 0.850 67 R HN 0.556 nan 8.270 nan 0.000 0.433 68 G N -0.540 108.316 108.800 0.093 0.000 2.446 68 G HA2 -0.369 3.591 3.960 0.000 0.000 0.217 68 G HA3 -0.369 3.591 3.960 0.000 0.000 0.217 68 G C 1.228 176.192 174.900 0.107 0.000 1.168 68 G CA 1.425 46.581 45.100 0.092 0.000 0.771 68 G HN 0.520 nan 8.290 nan 0.000 0.551 69 H N 0.999 120.117 119.070 0.080 0.000 2.319 69 H HA -0.065 4.491 4.556 0.001 0.000 0.299 69 H C 2.762 178.136 175.328 0.077 0.000 1.092 69 H CA 2.213 58.320 56.048 0.097 0.000 1.302 69 H CB -0.222 29.619 29.762 0.132 0.000 1.373 69 H HN 0.294 nan 8.280 nan 0.000 0.497 70 S N -0.147 115.534 115.700 -0.031 0.000 2.368 70 S HA -0.106 4.365 4.470 0.000 0.000 0.225 70 S C 2.335 176.890 174.600 -0.074 0.000 1.030 70 S CA 1.313 59.464 58.200 -0.082 0.000 0.999 70 S CB -0.233 62.971 63.200 0.008 0.000 0.844 70 S HN 0.399 nan 8.310 nan 0.000 0.459 71 I N 1.348 121.920 120.570 0.003 0.000 2.179 71 I HA -0.191 3.979 4.170 0.000 0.000 0.242 71 I C 2.040 178.249 176.117 0.154 0.000 1.088 71 I CA 1.279 62.627 61.300 0.080 0.000 1.357 71 I CB -0.411 37.668 38.000 0.131 0.000 1.051 71 I HN 0.241 nan 8.210 nan 0.000 0.409 72 I N 0.432 121.052 120.570 0.083 0.000 2.286 72 I HA -0.308 3.862 4.170 0.000 0.000 0.248 72 I C 2.553 178.658 176.117 -0.020 0.000 1.115 72 I CA 1.333 62.683 61.300 0.084 0.000 1.392 72 I CB -0.240 37.772 38.000 0.021 0.000 1.065 72 I HN 0.291 nan 8.210 nan 0.000 0.418 73 L N 0.084 121.201 121.223 -0.176 0.000 2.046 73 L HA -0.219 4.121 4.340 0.000 0.000 0.208 73 L C 2.541 179.305 176.870 -0.177 0.000 1.077 73 L CA 1.382 56.080 54.840 -0.237 0.000 0.747 73 L CB -0.113 41.767 42.059 -0.297 0.000 0.896 73 L HN 0.169 nan 8.230 nan 0.000 0.432 74 M N -1.355 118.187 119.600 -0.097 0.000 2.296 74 M HA -0.184 4.297 4.480 0.000 0.000 0.265 74 M C 2.149 178.375 176.300 -0.124 0.000 1.064 74 M CA 1.560 56.830 55.300 -0.049 0.000 1.109 74 M CB -1.110 31.454 32.600 -0.059 0.000 1.396 74 M HN 0.294 nan 8.290 nan 0.000 0.430 75 Y N 0.298 120.585 120.300 -0.022 0.000 2.373 75 Y HA -0.026 4.525 4.550 0.001 0.000 0.293 75 Y C 2.522 178.320 175.900 -0.170 0.000 1.129 75 Y CA 1.170 59.253 58.100 -0.029 0.000 1.226 75 Y CB -0.709 37.751 38.460 -0.001 0.000 1.000 75 Y HN 0.261 nan 8.280 nan 0.000 0.549 76 A N 0.010 122.694 122.820 -0.228 0.000 1.898 76 A HA -0.130 4.190 4.320 0.000 0.000 0.216 76 A C 2.175 179.183 177.584 -0.960 0.000 1.181 76 A CA 1.369 53.008 52.037 -0.664 0.000 0.620 76 A CB -0.932 17.395 19.000 -1.121 0.000 0.819 76 A HN 0.454 nan 8.150 nan 0.000 0.442 77 L N -1.073 119.738 121.223 -0.686 0.000 2.056 77 L HA -0.219 4.121 4.340 0.000 0.000 0.207 77 L C 2.842 179.231 176.870 -0.803 0.000 1.078 77 L CA 1.657 56.100 54.840 -0.661 0.000 0.749 77 L CB -0.569 41.223 42.059 -0.444 0.000 0.901 77 L HN 0.470 nan 8.230 nan 0.000 0.433 78 Q N 0.899 120.319 119.800 -0.633 0.000 2.077 78 Q HA -0.265 4.076 4.340 0.000 0.000 0.206 78 Q C 1.983 177.850 176.000 -0.221 0.000 0.989 78 Q CA 2.115 57.701 55.803 -0.362 0.000 0.853 78 Q CB -0.352 28.412 28.738 0.043 0.000 0.907 78 Q HN 0.350 nan 8.270 nan 0.000 0.418 79 N N -0.646 117.956 118.700 -0.163 0.000 2.069 79 N HA -0.152 4.588 4.740 0.000 0.000 0.191 79 N C 1.405 176.934 175.510 0.033 0.000 1.031 79 N CA 1.569 54.598 53.050 -0.035 0.000 0.852 79 N CB -0.395 38.102 38.487 0.016 0.000 1.018 79 N HN 0.260 nan 8.380 nan 0.000 0.423 80 F N 1.278 121.174 119.950 -0.091 0.000 2.126 80 F HA -0.099 4.429 4.527 0.000 0.000 0.299 80 F C 2.348 178.029 175.800 -0.198 0.000 1.096 80 F CA 0.338 58.262 58.000 -0.126 0.000 1.255 80 F CB -0.877 38.031 39.000 -0.154 0.000 0.997 80 F HN 0.056 nan 8.300 nan 0.000 0.479 81 I N 0.154 120.645 120.570 -0.131 0.000 2.226 81 I HA -0.244 3.926 4.170 0.000 0.000 0.245 81 I C 1.907 177.975 176.117 -0.082 0.000 1.100 81 I CA 1.451 62.624 61.300 -0.210 0.000 1.374 81 I CB -1.224 36.502 38.000 -0.457 0.000 1.057 81 I HN 0.083 nan 8.210 nan 0.000 0.413 82 D N 0.416 120.790 120.400 -0.042 0.000 2.264 82 D HA -0.132 4.508 4.640 0.000 0.000 0.208 82 D C 1.909 178.221 176.300 0.020 0.000 0.966 82 D CA 0.747 54.754 54.000 0.011 0.000 0.864 82 D CB -0.029 40.793 40.800 0.038 0.000 0.933 82 D HN 0.331 nan 8.370 nan 0.000 0.499 83 Q N -0.108 119.710 119.800 0.030 0.000 2.360 83 Q HA 0.160 4.500 4.340 0.000 0.000 0.202 83 Q C 2.193 178.191 176.000 -0.004 0.000 0.915 83 Q CA -0.108 55.712 55.803 0.028 0.000 0.943 83 Q CB 0.141 28.914 28.738 0.059 0.000 1.064 83 Q HN 0.382 nan 8.270 nan 0.000 0.511 84 L N 0.529 121.737 121.223 -0.025 0.000 2.127 84 L HA -0.207 4.133 4.340 0.000 0.000 0.211 84 L C 1.466 178.317 176.870 -0.032 0.000 1.089 84 L CA 1.099 55.910 54.840 -0.049 0.000 0.757 84 L CB -0.296 41.721 42.059 -0.070 0.000 0.899 84 L HN 0.138 nan 8.230 nan 0.000 0.434 85 D N -0.266 120.125 120.400 -0.015 0.000 2.178 85 D HA -0.125 4.515 4.640 0.000 0.000 0.201 85 D C 0.910 177.207 176.300 -0.005 0.000 0.980 85 D CA 1.073 55.069 54.000 -0.007 0.000 0.842 85 D CB -0.181 40.620 40.800 0.002 0.000 0.948 85 D HN 0.166 nan 8.370 nan 0.000 0.472 86 N N -0.027 118.671 118.700 -0.002 0.000 2.626 86 N HA 0.147 4.887 4.740 0.000 0.000 0.249 86 N C -2.192 173.317 175.510 -0.001 0.000 1.021 86 N CA -2.000 51.052 53.050 0.003 0.000 0.886 86 N CB 1.980 40.473 38.487 0.010 0.000 1.149 86 N HN -0.280 nan 8.380 nan 0.000 0.517 87 P HA -0.078 nan 4.420 nan 0.000 0.219 87 P C 0.385 177.693 177.300 0.013 0.000 1.146 87 P CA 1.047 64.143 63.100 -0.006 0.000 0.808 87 P CB 0.470 32.181 31.700 0.017 0.000 0.779 88 D N -0.786 119.642 120.400 0.046 0.000 2.178 88 D HA -0.120 4.520 4.640 0.000 0.000 0.202 88 D C 1.319 177.636 176.300 0.029 0.000 0.974 88 D CA 1.087 55.130 54.000 0.071 0.000 0.841 88 D CB -0.479 40.361 40.800 0.066 0.000 0.953 88 D HN 0.204 nan 8.370 nan 0.000 0.478 89 D N 0.269 120.678 120.400 0.015 0.000 2.183 89 D HA -0.053 4.587 4.640 0.000 0.000 0.205 89 D C 2.180 178.483 176.300 0.004 0.000 0.962 89 D CA 0.034 54.041 54.000 0.012 0.000 0.849 89 D CB -0.239 40.574 40.800 0.020 0.000 0.978 89 D HN 0.085 nan 8.370 nan 0.000 0.488 90 L N 0.926 122.140 121.223 -0.014 0.000 2.012 90 L HA -0.154 4.186 4.340 0.000 0.000 0.210 90 L C 2.156 178.966 176.870 -0.100 0.000 1.073 90 L CA 1.455 56.270 54.840 -0.041 0.000 0.748 90 L CB -0.544 41.463 42.059 -0.087 0.000 0.891 90 L HN -0.133 nan 8.230 nan 0.000 0.431 91 V N -0.278 119.547 119.914 -0.148 0.000 2.343 91 V HA -0.341 3.780 4.120 0.000 0.000 0.247 91 V C 2.848 178.857 176.094 -0.141 0.000 1.051 91 V CA 1.710 63.869 62.300 -0.235 0.000 1.036 91 V CB -0.946 30.625 31.823 -0.420 0.000 0.654 91 V HN 0.870 nan 8.190 nan 0.000 0.451 92 C N 0.323 119.583 119.300 -0.068 0.000 2.446 92 C HA -0.001 4.459 4.460 0.000 0.000 0.279 92 C C 2.612 177.577 174.990 -0.042 0.000 1.366 92 C CA 0.589 59.581 59.018 -0.044 0.000 1.763 92 C CB -1.488 26.241 27.740 -0.018 0.000 1.929 92 C HN 0.488 nan 8.230 nan 0.000 0.509 93 V N 0.064 119.979 119.914 0.001 0.000 2.488 93 V HA -0.003 4.117 4.120 0.000 0.000 0.246 93 V C 2.400 178.586 176.094 0.153 0.000 1.046 93 V CA 1.810 64.135 62.300 0.042 0.000 1.053 93 V CB -1.348 30.593 31.823 0.197 0.000 0.679 93 V HN 0.393 nan 8.190 nan 0.000 0.458 94 V N 0.995 120.968 119.914 0.100 0.000 2.255 94 V HA -0.265 3.856 4.120 0.000 0.000 0.247 94 V C 2.843 178.949 176.094 0.020 0.000 1.051 94 V CA 2.712 65.025 62.300 0.021 0.000 1.018 94 V CB -0.733 30.936 31.823 -0.257 0.000 0.641 94 V HN 0.621 nan 8.190 nan 0.000 0.445 95 E N -0.497 119.670 120.200 -0.055 0.000 2.153 95 E HA -0.243 4.107 4.350 0.000 0.000 0.194 95 E C 2.314 178.895 176.600 -0.031 0.000 0.988 95 E CA 0.949 57.317 56.400 -0.053 0.000 0.811 95 E CB -0.126 29.532 29.700 -0.071 0.000 0.746 95 E HN 0.357 nan 8.360 nan 0.000 0.466 96 K N 0.604 120.958 120.400 -0.077 0.000 2.031 96 K HA -0.116 4.205 4.320 0.000 0.000 0.205 96 K C 1.832 178.373 176.600 -0.099 0.000 1.049 96 K CA 1.090 57.286 56.287 -0.151 0.000 0.939 96 K CB -0.166 32.151 32.500 -0.305 0.000 0.717 96 K HN 0.059 nan 8.250 nan 0.000 0.438 97 F N 1.255 121.291 119.950 0.143 0.000 2.234 97 F HA -0.049 4.479 4.527 0.001 0.000 0.299 97 F C 2.450 178.413 175.800 0.270 0.000 1.087 97 F CA 0.904 59.045 58.000 0.234 0.000 1.340 97 F CB -0.876 38.325 39.000 0.335 0.000 1.031 97 F HN 0.101 nan 8.300 nan 0.000 0.500 98 A N -0.063 122.915 122.820 0.263 0.000 1.908 98 A HA -0.144 4.176 4.320 0.000 0.000 0.218 98 A C 2.428 180.093 177.584 0.135 0.000 1.181 98 A CA 1.923 54.026 52.037 0.111 0.000 0.627 98 A CB -1.244 17.737 19.000 -0.033 0.000 0.818 98 A HN 0.165 nan 8.150 nan 0.000 0.445 99 V N 0.734 120.701 119.914 0.088 0.000 2.332 99 V HA -0.322 3.798 4.120 0.000 0.000 0.248 99 V C 2.135 178.265 176.094 0.060 0.000 1.055 99 V CA 2.405 64.736 62.300 0.051 0.000 1.038 99 V CB -1.182 30.650 31.823 0.015 0.000 0.651 99 V HN 0.666 nan 8.190 nan 0.000 0.450 100 N N -0.934 117.823 118.700 0.095 0.000 2.289 100 N HA -0.152 4.588 4.740 0.000 0.000 0.184 100 N C 1.662 177.078 175.510 -0.155 0.000 1.016 100 N CA 1.231 54.282 53.050 0.001 0.000 0.872 100 N CB -0.162 38.354 38.487 0.050 0.000 0.973 100 N HN 0.649 nan 8.380 nan 0.000 0.433 101 H N -0.594 118.530 119.070 0.090 0.000 2.451 101 H HA 0.242 4.799 4.556 0.000 0.000 0.294 101 H C 1.738 177.066 175.328 -0.001 0.000 1.028 101 H CA 0.403 56.486 56.048 0.058 0.000 1.349 101 H CB 0.234 30.070 29.762 0.124 0.000 1.444 101 H HN 0.103 nan 8.280 nan 0.000 0.538 102 I N 0.680 121.307 120.570 0.094 0.000 2.226 102 I HA -0.259 3.911 4.170 0.000 0.000 0.245 102 I C 2.268 178.395 176.117 0.015 0.000 1.100 102 I CA 1.796 63.120 61.300 0.039 0.000 1.374 102 I CB -0.332 37.684 38.000 0.026 0.000 1.057 102 I HN 0.430 nan 8.210 nan 0.000 0.413 103 T N -1.665 112.891 114.554 0.003 0.000 2.962 103 T HA -0.129 4.221 4.350 0.000 0.000 0.270 103 T C 1.771 176.460 174.700 -0.018 0.000 1.088 103 T CA 0.811 62.907 62.100 -0.007 0.000 1.127 103 T CB -0.229 68.632 68.868 -0.011 0.000 0.883 103 T HN 0.101 nan 8.240 nan 0.000 0.493 104 R N 0.984 121.456 120.500 -0.047 0.000 2.334 104 R HA 0.323 4.664 4.340 0.000 0.000 0.220 104 R C 0.441 176.706 176.300 -0.060 0.000 0.917 104 R CA -0.175 55.882 56.100 -0.071 0.000 1.073 104 R CB -0.324 29.875 30.300 -0.168 0.000 1.056 104 R HN 0.349 nan 8.270 nan 0.000 0.506 105 K N 0.605 120.994 120.400 -0.019 0.000 3.071 105 K HA -0.165 4.156 4.320 0.000 0.000 0.265 105 K C -0.656 175.918 176.600 -0.043 0.000 1.060 105 K CA 0.586 56.880 56.287 0.011 0.000 0.767 105 K CB -1.167 31.381 32.500 0.080 0.000 1.241 105 K HN 0.129 nan 8.250 nan 0.000 0.486 106 I N 1.657 122.176 120.570 -0.084 0.000 2.312 106 I HA 0.056 4.226 4.170 0.000 0.000 0.291 106 I C 1.443 177.578 176.117 0.030 0.000 1.031 106 I CA -0.094 61.150 61.300 -0.092 0.000 1.293 106 I CB 0.974 38.978 38.000 0.006 0.000 1.403 106 I HN 0.148 nan 8.210 nan 0.000 0.484 107 S N 4.879 120.606 115.700 0.045 0.000 2.655 107 S HA 0.524 4.995 4.470 0.000 0.000 0.265 107 S C 1.294 175.941 174.600 0.077 0.000 1.240 107 S CA -0.105 58.128 58.200 0.056 0.000 0.986 107 S CB 1.479 64.717 63.200 0.064 0.000 0.985 107 S HN 0.676 nan 8.310 nan 0.000 0.562 108 A N 1.108 123.954 122.820 0.043 0.000 1.902 108 A HA 0.125 4.445 4.320 0.000 0.000 0.217 108 A C 2.383 180.030 177.584 0.105 0.000 1.181 108 A CA 1.858 53.922 52.037 0.045 0.000 0.623 108 A CB -1.734 17.268 19.000 0.004 0.000 0.818 108 A HN 1.310 nan 8.150 nan 0.000 0.443 109 A N -0.441 122.430 122.820 0.085 0.000 1.902 109 A HA -0.183 4.138 4.320 0.000 0.000 0.217 109 A C 1.984 179.635 177.584 0.111 0.000 1.181 109 A CA 1.650 53.739 52.037 0.088 0.000 0.623 109 A CB -0.484 18.560 19.000 0.073 0.000 0.818 109 A HN 0.610 nan 8.150 nan 0.000 0.443 110 E N -1.671 118.604 120.200 0.125 0.000 2.152 110 E HA -0.114 4.236 4.350 0.000 0.000 0.192 110 E C 1.725 178.406 176.600 0.135 0.000 0.983 110 E CA 0.761 57.240 56.400 0.132 0.000 0.818 110 E CB -0.204 29.576 29.700 0.133 0.000 0.758 110 E HN 0.692 nan 8.360 nan 0.000 0.467 111 F N 1.257 121.208 119.950 0.003 0.000 2.171 111 F HA -0.086 4.442 4.527 0.000 0.000 0.300 111 F C 2.205 178.004 175.800 -0.001 0.000 1.090 111 F CA 1.563 59.550 58.000 -0.020 0.000 1.293 111 F CB -0.271 38.688 39.000 -0.068 0.000 1.013 111 F HN -0.029 nan 8.300 nan 0.000 0.486 112 G N -0.202 108.716 108.800 0.198 0.000 2.498 112 G HA2 -0.263 3.697 3.960 0.000 0.000 0.219 112 G HA3 -0.263 3.697 3.960 0.000 0.000 0.219 112 G C 1.633 176.556 174.900 0.038 0.000 1.119 112 G CA 0.549 45.720 45.100 0.118 0.000 0.766 112 G HN 0.328 nan 8.290 nan 0.000 0.552 113 K N -0.538 119.873 120.400 0.018 0.000 2.442 113 K HA 0.045 4.365 4.320 0.000 0.000 0.198 113 K C 1.982 178.549 176.600 -0.054 0.000 1.042 113 K CA 0.171 56.460 56.287 0.002 0.000 0.958 113 K CB -0.051 32.470 32.500 0.035 0.000 0.766 113 K HN 0.317 nan 8.250 nan 0.000 0.474 114 I N 1.810 122.303 120.570 -0.128 0.000 2.830 114 I HA -0.195 3.975 4.170 0.000 0.000 0.263 114 I C 1.017 177.078 176.117 -0.093 0.000 1.230 114 I CA 1.197 62.398 61.300 -0.165 0.000 1.480 114 I CB -0.235 37.580 38.000 -0.308 0.000 1.095 114 I HN 0.146 nan 8.210 nan 0.000 0.455 115 N N -0.059 118.620 118.700 -0.035 0.000 2.223 115 N HA -0.135 4.605 4.740 0.000 0.000 0.185 115 N C 1.932 177.436 175.510 -0.009 0.000 1.016 115 N CA 1.075 54.128 53.050 0.005 0.000 0.863 115 N CB -0.360 38.151 38.487 0.039 0.000 0.983 115 N HN 0.498 nan 8.380 nan 0.000 0.429 116 G N 1.620 110.408 108.800 -0.020 0.000 2.453 116 G HA2 -0.139 3.821 3.960 0.000 0.000 0.215 116 G HA3 -0.139 3.821 3.960 0.000 0.000 0.215 116 G C -0.783 174.088 174.900 -0.048 0.000 1.201 116 G CA 0.546 45.633 45.100 -0.022 0.000 0.784 116 G HN 0.238 nan 8.290 nan 0.000 0.545 117 P HA -0.117 nan 4.420 nan 0.000 0.216 117 P C 1.947 179.172 177.300 -0.124 0.000 1.157 117 P CA 0.987 64.019 63.100 -0.113 0.000 0.880 117 P CB -0.094 31.512 31.700 -0.156 0.000 0.791 118 I N -0.818 119.673 120.570 -0.132 0.000 2.226 118 I HA -0.267 3.903 4.170 0.000 0.000 0.245 118 I C 2.485 178.523 176.117 -0.132 0.000 1.100 118 I CA 1.508 62.698 61.300 -0.183 0.000 1.374 118 I CB -0.496 37.396 38.000 -0.180 0.000 1.057 118 I HN -0.049 nan 8.210 nan 0.000 0.413 119 K N 1.365 121.733 120.400 -0.054 0.000 2.063 119 K HA -0.222 4.098 4.320 0.000 0.000 0.208 119 K C 2.122 178.712 176.600 -0.016 0.000 1.048 119 K CA 1.598 57.882 56.287 -0.005 0.000 0.928 119 K CB 0.053 32.564 32.500 0.019 0.000 0.713 119 K HN 0.234 nan 8.250 nan 0.000 0.442 120 K N 0.150 120.527 120.400 -0.039 0.000 2.057 120 K HA -0.101 4.219 4.320 0.000 0.000 0.206 120 K C 2.088 178.656 176.600 -0.053 0.000 1.050 120 K CA 1.487 57.752 56.287 -0.038 0.000 0.935 120 K CB -0.068 32.405 32.500 -0.045 0.000 0.715 120 K HN 0.177 nan 8.250 nan 0.000 0.439 121 V N -0.592 119.267 119.914 -0.092 0.000 2.453 121 V HA -0.153 3.967 4.120 0.000 0.000 0.247 121 V C 2.021 178.062 176.094 -0.089 0.000 1.048 121 V CA 1.238 63.475 62.300 -0.106 0.000 1.049 121 V CB -0.760 30.969 31.823 -0.158 0.000 0.672 121 V HN 0.161 nan 8.190 nan 0.000 0.457 122 L N 0.841 122.008 121.223 -0.093 0.000 2.017 122 L HA -0.082 4.258 4.340 0.000 0.000 0.208 122 L C 3.081 180.007 176.870 0.093 0.000 1.073 122 L CA 1.867 56.697 54.840 -0.017 0.000 0.745 122 L CB -0.923 41.136 42.059 -0.000 0.000 0.894 122 L HN 0.431 nan 8.230 nan 0.000 0.432 123 A N 0.117 122.971 122.820 0.057 0.000 1.933 123 A HA -0.208 4.113 4.320 0.000 0.000 0.218 123 A C 2.440 180.039 177.584 0.025 0.000 1.175 123 A CA 1.935 54.004 52.037 0.052 0.000 0.628 123 A CB -0.668 18.351 19.000 0.033 0.000 0.814 123 A HN 0.547 nan 8.150 nan 0.000 0.444 124 S N -0.881 114.822 115.700 0.005 0.000 2.507 124 S HA -0.008 4.462 4.470 0.000 0.000 0.235 124 S C 1.193 175.792 174.600 -0.001 0.000 0.988 124 S CA 0.961 59.156 58.200 -0.008 0.000 0.944 124 S CB -0.016 63.169 63.200 -0.025 0.000 0.762 124 S HN 0.423 nan 8.310 nan 0.000 0.526 125 K N 1.387 121.810 120.400 0.039 0.000 2.399 125 K HA 0.259 4.579 4.320 0.000 0.000 0.204 125 K C 0.184 176.806 176.600 0.037 0.000 1.023 125 K CA -0.141 56.193 56.287 0.077 0.000 1.127 125 K CB -0.394 32.203 32.500 0.161 0.000 0.856 125 K HN 0.317 nan 8.250 nan 0.000 0.514 126 N N 0.688 119.372 118.700 -0.027 0.000 2.780 126 N HA -0.195 4.545 4.740 0.000 0.000 0.248 126 N C -1.554 173.760 175.510 -0.327 0.000 1.102 126 N CA 0.390 53.350 53.050 -0.150 0.000 0.697 126 N CB -1.684 36.678 38.487 -0.207 0.000 1.028 126 N HN 0.094 nan 8.380 nan 0.000 0.554 127 F N 0.104 120.005 119.950 -0.081 0.000 2.382 127 F HA 0.558 5.086 4.527 0.001 0.000 0.361 127 F C 1.545 177.414 175.800 0.116 0.000 1.109 127 F CA 0.013 57.956 58.000 -0.097 0.000 1.031 127 F CB 1.283 40.109 39.000 -0.290 0.000 1.234 127 F HN 0.057 nan 8.300 nan 0.000 0.445 128 G N 1.820 110.829 108.800 0.349 0.000 2.489 128 G HA2 0.025 3.986 3.960 0.000 0.000 0.271 128 G HA3 0.025 3.986 3.960 0.000 0.000 0.271 128 G C 0.485 175.551 174.900 0.276 0.000 1.427 128 G CA -0.283 44.968 45.100 0.251 0.000 1.057 128 G HN 0.528 nan 8.290 nan 0.000 0.532 129 D N -0.808 119.690 120.400 0.163 0.000 2.158 129 D HA -0.116 4.524 4.640 0.000 0.000 0.197 129 D C 2.158 178.522 176.300 0.106 0.000 0.995 129 D CA 1.108 55.181 54.000 0.121 0.000 0.846 129 D CB 0.011 40.855 40.800 0.073 0.000 0.941 129 D HN 0.460 nan 8.370 nan 0.000 0.456 130 K N -0.579 119.856 120.400 0.059 0.000 2.059 130 K HA -0.228 4.092 4.320 0.000 0.000 0.212 130 K C 1.910 178.441 176.600 -0.116 0.000 1.050 130 K CA 1.379 57.612 56.287 -0.090 0.000 0.927 130 K CB -0.182 32.172 32.500 -0.242 0.000 0.714 130 K HN 0.241 nan 8.250 nan 0.000 0.447 131 Y N -0.189 120.232 120.300 0.201 0.000 2.220 131 Y HA -0.046 4.504 4.550 0.000 0.000 0.291 131 Y C 2.329 178.421 175.900 0.319 0.000 1.129 131 Y CA 0.965 59.234 58.100 0.282 0.000 1.161 131 Y CB -0.437 38.238 38.460 0.359 0.000 0.997 131 Y HN 0.164 nan 8.280 nan 0.000 0.522 132 A N 0.538 123.572 122.820 0.357 0.000 1.940 132 A HA -0.255 4.065 4.320 0.000 0.000 0.219 132 A C 1.882 179.598 177.584 0.220 0.000 1.176 132 A CA 2.174 54.365 52.037 0.257 0.000 0.631 132 A CB -0.975 18.121 19.000 0.161 0.000 0.814 132 A HN 0.641 nan 8.150 nan 0.000 0.446 133 N N -0.123 118.666 118.700 0.148 0.000 2.216 133 N HA 0.019 4.759 4.740 0.000 0.000 0.183 133 N C 1.971 177.526 175.510 0.075 0.000 1.017 133 N CA 0.779 53.883 53.050 0.090 0.000 0.861 133 N CB -0.222 38.290 38.487 0.041 0.000 0.986 133 N HN 0.497 nan 8.380 nan 0.000 0.428 134 A N 0.789 123.650 122.820 0.069 0.000 1.877 134 A HA -0.143 4.178 4.320 0.000 0.000 0.216 134 A C 1.659 179.219 177.584 -0.039 0.000 1.186 134 A CA 1.091 53.117 52.037 -0.019 0.000 0.620 134 A CB -1.022 17.945 19.000 -0.055 0.000 0.822 134 A HN 0.417 nan 8.150 nan 0.000 0.443 135 W N -0.298 121.028 121.300 0.044 0.000 2.374 135 W HA -0.001 4.659 4.660 0.000 0.000 0.288 135 W C 2.720 179.254 176.519 0.025 0.000 1.218 135 W CA 1.378 58.746 57.345 0.039 0.000 1.245 135 W CB -0.140 29.352 29.460 0.054 0.000 1.126 135 W HN 0.402 nan 8.180 nan 0.000 0.545 136 A N 0.317 123.267 122.820 0.216 0.000 1.933 136 A HA -0.218 4.102 4.320 0.000 0.000 0.218 136 A C 1.899 179.525 177.584 0.069 0.000 1.175 136 A CA 1.752 53.869 52.037 0.132 0.000 0.628 136 A CB -0.570 18.487 19.000 0.096 0.000 0.814 136 A HN 0.301 nan 8.150 nan 0.000 0.444 137 K N -1.040 119.374 120.400 0.023 0.000 2.097 137 K HA -0.072 4.248 4.320 0.000 0.000 0.205 137 K C 1.889 178.450 176.600 -0.066 0.000 1.050 137 K CA 1.218 57.487 56.287 -0.029 0.000 0.938 137 K CB -0.289 32.178 32.500 -0.055 0.000 0.718 137 K HN 0.400 nan 8.250 nan 0.000 0.442 138 L N 0.948 122.118 121.223 -0.089 0.000 2.027 138 L HA -0.129 4.212 4.340 0.000 0.000 0.206 138 L C 1.975 178.805 176.870 -0.067 0.000 1.074 138 L CA 1.452 56.208 54.840 -0.141 0.000 0.745 138 L CB -0.371 41.557 42.059 -0.219 0.000 0.898 138 L HN -0.126 nan 8.230 nan 0.000 0.433 139 V N 0.361 120.320 119.914 0.075 0.000 2.392 139 V HA -0.323 3.797 4.120 0.000 0.000 0.249 139 V C 2.819 178.951 176.094 0.064 0.000 1.059 139 V CA 1.603 64.000 62.300 0.161 0.000 1.051 139 V CB -1.459 30.497 31.823 0.223 0.000 0.658 139 V HN 0.618 nan 8.190 nan 0.000 0.455 140 A N -0.295 122.533 122.820 0.012 0.000 2.024 140 A HA -0.151 4.170 4.320 0.000 0.000 0.220 140 A C 2.357 179.882 177.584 -0.098 0.000 1.164 140 A CA 1.960 53.980 52.037 -0.028 0.000 0.643 140 A CB -0.553 18.431 19.000 -0.026 0.000 0.806 140 A HN 0.385 nan 8.150 nan 0.000 0.451 141 V N -0.472 119.353 119.914 -0.148 0.000 2.358 141 V HA -0.208 3.913 4.120 0.000 0.000 0.246 141 V C 2.527 178.463 176.094 -0.262 0.000 1.047 141 V CA 1.938 64.109 62.300 -0.215 0.000 1.035 141 V CB -0.753 30.904 31.823 -0.276 0.000 0.658 141 V HN 0.389 nan 8.190 nan 0.000 0.452 142 V N -0.438 119.297 119.914 -0.300 0.000 2.358 142 V HA -0.280 3.841 4.120 0.000 0.000 0.246 142 V C 2.437 178.263 176.094 -0.446 0.000 1.047 142 V CA 1.791 63.841 62.300 -0.415 0.000 1.035 142 V CB -0.805 30.686 31.823 -0.552 0.000 0.658 142 V HN 0.549 nan 8.190 nan 0.000 0.452 143 Q N 0.239 119.844 119.800 -0.326 0.000 2.096 143 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 143 Q C 2.400 178.302 176.000 -0.163 0.000 0.982 143 Q CA 1.833 57.505 55.803 -0.218 0.000 0.850 143 Q CB -0.473 28.229 28.738 -0.060 0.000 0.901 143 Q HN 0.671 nan 8.270 nan 0.000 0.422 144 A N 0.722 123.456 122.820 -0.144 0.000 2.076 144 A HA -0.082 4.239 4.320 0.000 0.000 0.220 144 A C 2.050 179.562 177.584 -0.121 0.000 1.160 144 A CA 1.507 53.476 52.037 -0.113 0.000 0.653 144 A CB -0.409 18.523 19.000 -0.113 0.000 0.801 144 A HN 0.384 nan 8.150 nan 0.000 0.455 145 A N -1.275 121.447 122.820 -0.163 0.000 2.275 145 A HA 0.535 4.855 4.320 0.000 0.000 0.212 145 A C 0.896 178.409 177.584 -0.119 0.000 1.201 145 A CA -0.143 51.809 52.037 -0.141 0.000 0.843 145 A CB -0.120 18.780 19.000 -0.167 0.000 0.873 145 A HN 0.413 nan 8.150 nan 0.000 0.492 146 L N 0.000 121.143 121.223 -0.134 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 -0.100 0.000 0.813 146 L CB 0.000 41.972 42.059 -0.145 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502