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 3sdh_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGNVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKINGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.610 174.600 0.017 0.000 1.055 2 S CA 0.000 58.218 58.200 0.030 0.000 1.107 2 S CB 0.000 63.232 63.200 0.053 0.000 0.593 3 V N 5.312 125.230 119.914 0.006 0.000 2.392 3 V HA -0.072 4.048 4.120 0.001 0.000 0.249 3 V C 1.643 177.666 176.094 -0.117 0.000 1.059 3 V CA 2.141 64.387 62.300 -0.090 0.000 1.051 3 V CB -0.817 30.924 31.823 -0.136 0.000 0.658 3 V HN 0.933 nan 8.190 nan 0.000 0.455 4 Y N 0.283 120.551 120.300 -0.053 0.000 2.242 4 Y HA -0.139 4.411 4.550 0.000 0.000 0.291 4 Y C 2.491 178.363 175.900 -0.048 0.000 1.137 4 Y CA 1.860 59.931 58.100 -0.049 0.000 1.181 4 Y CB -0.255 38.182 38.460 -0.039 0.000 0.989 4 Y HN 0.345 nan 8.280 nan 0.000 0.527 5 D N -0.460 120.001 120.400 0.101 0.000 2.117 5 D HA -0.136 4.504 4.640 0.001 0.000 0.198 5 D C 2.261 178.557 176.300 -0.007 0.000 0.982 5 D CA 1.300 55.323 54.000 0.038 0.000 0.828 5 D CB -0.427 40.389 40.800 0.026 0.000 0.967 5 D HN 0.326 nan 8.370 nan 0.000 0.464 6 A N 1.198 124.000 122.820 -0.031 0.000 1.902 6 A HA -0.060 4.261 4.320 0.001 0.000 0.217 6 A C 2.322 179.853 177.584 -0.090 0.000 1.181 6 A CA 2.148 54.147 52.037 -0.064 0.000 0.623 6 A CB -0.693 18.259 19.000 -0.081 0.000 0.818 6 A HN 0.229 nan 8.150 nan 0.000 0.443 7 A N -0.240 122.510 122.820 -0.116 0.000 1.972 7 A HA 0.168 4.488 4.320 0.001 0.000 0.219 7 A C 2.374 179.906 177.584 -0.087 0.000 1.169 7 A CA 1.892 53.845 52.037 -0.139 0.000 0.635 7 A CB -0.812 18.068 19.000 -0.200 0.000 0.810 7 A HN 1.078 nan 8.150 nan 0.000 0.446 8 A N -1.225 121.567 122.820 -0.046 0.000 2.119 8 A HA -0.080 4.240 4.320 0.001 0.000 0.217 8 A C 1.887 179.449 177.584 -0.037 0.000 1.153 8 A CA 1.148 53.169 52.037 -0.026 0.000 0.692 8 A CB -0.277 18.724 19.000 0.001 0.000 0.799 8 A HN 0.487 nan 8.150 nan 0.000 0.458 9 Q N -0.333 119.438 119.800 -0.048 0.000 2.472 9 Q HA 0.086 4.426 4.340 0.001 0.000 0.208 9 Q C 0.016 175.977 176.000 -0.065 0.000 0.958 9 Q CA 0.422 56.195 55.803 -0.050 0.000 0.932 9 Q CB -0.220 28.489 28.738 -0.049 0.000 1.007 9 Q HN 0.638 nan 8.270 nan 0.000 0.508 10 L N 2.703 123.879 121.223 -0.079 0.000 2.387 10 L HA 0.130 4.470 4.340 0.001 0.000 0.267 10 L C 0.830 177.656 176.870 -0.074 0.000 1.197 10 L CA -0.431 54.352 54.840 -0.095 0.000 1.070 10 L CB -0.286 41.699 42.059 -0.124 0.000 1.349 10 L HN -0.006 nan 8.230 nan 0.000 0.422 11 T N -1.625 112.891 114.554 -0.064 0.000 2.754 11 T HA 0.330 4.681 4.350 0.001 0.000 0.286 11 T C 1.493 176.163 174.700 -0.051 0.000 0.997 11 T CA -0.013 62.057 62.100 -0.049 0.000 0.982 11 T CB 1.571 70.413 68.868 -0.042 0.000 1.027 11 T HN 0.423 nan 8.240 nan 0.000 0.529 12 A N 0.766 123.564 122.820 -0.037 0.000 1.917 12 A HA -0.137 4.183 4.320 0.001 0.000 0.219 12 A C 2.082 179.646 177.584 -0.034 0.000 1.182 12 A CA 1.965 53.984 52.037 -0.031 0.000 0.633 12 A CB -1.148 17.840 19.000 -0.020 0.000 0.819 12 A HN 0.919 nan 8.150 nan 0.000 0.448 13 D N -0.406 119.972 120.400 -0.037 0.000 2.117 13 D HA -0.089 4.552 4.640 0.001 0.000 0.197 13 D C 2.097 178.360 176.300 -0.061 0.000 0.987 13 D CA 1.448 55.423 54.000 -0.041 0.000 0.829 13 D CB -0.428 40.346 40.800 -0.043 0.000 0.961 13 D HN 0.248 nan 8.370 nan 0.000 0.460 14 V N 1.334 121.203 119.914 -0.075 0.000 2.307 14 V HA -0.209 3.911 4.120 0.001 0.000 0.245 14 V C 2.398 178.420 176.094 -0.121 0.000 1.045 14 V CA 1.422 63.658 62.300 -0.105 0.000 1.024 14 V CB -0.320 31.437 31.823 -0.110 0.000 0.651 14 V HN 0.151 nan 8.190 nan 0.000 0.449 15 K N 0.260 120.600 120.400 -0.101 0.000 2.032 15 K HA -0.269 4.052 4.320 0.001 0.000 0.209 15 K C 2.272 178.834 176.600 -0.063 0.000 1.048 15 K CA 1.912 58.138 56.287 -0.102 0.000 0.927 15 K CB -0.266 32.190 32.500 -0.074 0.000 0.712 15 K HN 0.417 nan 8.250 nan 0.000 0.441 16 K N 1.146 121.530 120.400 -0.027 0.000 2.057 16 K HA -0.194 4.126 4.320 0.001 0.000 0.207 16 K C 1.379 178.019 176.600 0.066 0.000 1.049 16 K CA 2.004 58.304 56.287 0.023 0.000 0.931 16 K CB 0.021 32.538 32.500 0.029 0.000 0.714 16 K HN 0.003 nan 8.250 nan 0.000 0.440 17 D N 0.887 121.309 120.400 0.036 0.000 2.178 17 D HA -0.110 4.530 4.640 0.001 0.000 0.202 17 D C 2.006 178.421 176.300 0.191 0.000 0.974 17 D CA 0.840 54.924 54.000 0.140 0.000 0.841 17 D CB -0.041 40.709 40.800 -0.083 0.000 0.953 17 D HN 0.251 nan 8.370 nan 0.000 0.478 18 L N 0.392 121.581 121.223 -0.056 0.000 2.017 18 L HA -0.124 4.217 4.340 0.001 0.000 0.208 18 L C 2.596 179.490 176.870 0.040 0.000 1.073 18 L CA 1.161 55.859 54.840 -0.237 0.000 0.745 18 L CB -0.246 41.492 42.059 -0.535 0.000 0.894 18 L HN -0.059 nan 8.230 nan 0.000 0.432 19 R N -0.144 120.386 120.500 0.050 0.000 2.081 19 R HA -0.153 4.188 4.340 0.001 0.000 0.235 19 R C 1.917 178.333 176.300 0.193 0.000 1.131 19 R CA 1.491 57.675 56.100 0.141 0.000 0.960 19 R CB -0.448 29.907 30.300 0.093 0.000 0.856 19 R HN 0.368 nan 8.270 nan 0.000 0.436 20 D N 0.269 120.778 120.400 0.181 0.000 2.117 20 D HA -0.117 4.523 4.640 0.001 0.000 0.197 20 D C 2.082 178.422 176.300 0.066 0.000 0.987 20 D CA 1.879 55.987 54.000 0.181 0.000 0.829 20 D CB -0.172 40.798 40.800 0.283 0.000 0.961 20 D HN 0.231 nan 8.370 nan 0.000 0.460 21 S N -0.475 115.224 115.700 -0.002 0.000 2.395 21 S HA -0.122 4.348 4.470 0.001 0.000 0.225 21 S C 2.038 176.539 174.600 -0.166 0.000 1.027 21 S CA 0.167 58.047 58.200 -0.533 0.000 0.965 21 S CB -0.909 62.044 63.200 -0.411 0.000 0.812 21 S HN 0.497 nan 8.310 nan 0.000 0.482 22 W N 2.925 124.250 121.300 0.042 0.000 2.363 22 W HA -0.097 4.563 4.660 0.000 0.000 0.296 22 W C 2.090 178.592 176.519 -0.028 0.000 1.212 22 W CA 1.556 58.954 57.345 0.090 0.000 1.260 22 W CB -0.204 29.373 29.460 0.195 0.000 1.131 22 W HN 0.374 nan 8.180 nan 0.000 0.530 23 K N 0.307 120.686 120.400 -0.035 0.000 2.074 23 K HA -0.235 4.085 4.320 0.001 0.000 0.209 23 K C 1.694 178.150 176.600 -0.240 0.000 1.048 23 K CA 2.148 58.357 56.287 -0.129 0.000 0.926 23 K CB -0.306 32.188 32.500 -0.010 0.000 0.713 23 K HN 0.079 nan 8.250 nan 0.000 0.444 24 V N 0.502 120.273 119.914 -0.239 0.000 2.331 24 V HA -0.157 3.963 4.120 0.001 0.000 0.242 24 V C 2.133 178.019 176.094 -0.346 0.000 1.034 24 V CA 1.229 63.399 62.300 -0.216 0.000 1.027 24 V CB -0.229 31.557 31.823 -0.062 0.000 0.667 24 V HN 0.211 nan 8.190 nan 0.000 0.457 25 I N 1.437 121.735 120.570 -0.452 0.000 2.439 25 I HA -0.079 4.092 4.170 0.001 0.000 0.251 25 I C 2.383 178.040 176.117 -0.766 0.000 1.139 25 I CA 1.664 62.667 61.300 -0.495 0.000 1.438 25 I CB -0.768 36.975 38.000 -0.428 0.000 1.085 25 I HN 0.318 nan 8.210 nan 0.000 0.427 26 G N -0.636 107.370 108.800 -1.323 0.000 2.679 26 G HA2 -0.166 3.794 3.960 0.001 0.000 0.212 26 G HA3 -0.166 3.794 3.960 0.001 0.000 0.212 26 G C 1.701 176.118 174.900 -0.804 0.000 1.137 26 G CA 0.843 44.918 45.100 -1.708 0.000 0.787 26 G HN 0.500 nan 8.290 nan 0.000 0.534 27 S N -0.824 114.550 115.700 -0.543 0.000 2.489 27 S HA 0.021 4.491 4.470 0.001 0.000 0.228 27 S C 0.667 175.122 174.600 -0.241 0.000 0.995 27 S CA 0.670 58.682 58.200 -0.313 0.000 0.934 27 S CB 0.295 63.361 63.200 -0.223 0.000 0.771 27 S HN 0.156 nan 8.310 nan 0.000 0.522 28 D N 0.722 120.961 120.400 -0.268 0.000 2.400 28 D HA 0.367 5.007 4.640 0.001 0.000 0.272 28 D C 0.556 176.736 176.300 -0.201 0.000 1.220 28 D CA -0.417 53.471 54.000 -0.186 0.000 0.897 28 D CB 0.760 41.473 40.800 -0.145 0.000 1.134 28 D HN 0.096 nan 8.370 nan 0.000 0.507 29 K N 1.193 121.476 120.400 -0.195 0.000 2.057 29 K HA -0.125 4.195 4.320 0.001 0.000 0.206 29 K C 1.753 178.288 176.600 -0.107 0.000 1.050 29 K CA 0.803 56.979 56.287 -0.186 0.000 0.935 29 K CB 0.365 32.733 32.500 -0.221 0.000 0.715 29 K HN 0.184 nan 8.250 nan 0.000 0.439 30 K N 0.592 120.953 120.400 -0.064 0.000 2.002 30 K HA -0.137 4.184 4.320 0.001 0.000 0.209 30 K C 2.192 178.761 176.600 -0.052 0.000 1.048 30 K CA 1.749 58.015 56.287 -0.034 0.000 0.930 30 K CB -0.322 32.171 32.500 -0.013 0.000 0.714 30 K HN 0.206 nan 8.250 nan 0.000 0.438 31 G N 0.625 109.384 108.800 -0.068 0.000 2.404 31 G HA2 -0.222 3.738 3.960 0.001 0.000 0.215 31 G HA3 -0.222 3.738 3.960 0.001 0.000 0.215 31 G C 1.311 176.156 174.900 -0.090 0.000 1.174 31 G CA 0.707 45.765 45.100 -0.070 0.000 0.780 31 G HN 0.287 nan 8.290 nan 0.000 0.537 32 N N 1.080 119.706 118.700 -0.122 0.000 2.216 32 N HA -0.043 4.698 4.740 0.001 0.000 0.183 32 N C 2.344 177.772 175.510 -0.137 0.000 1.017 32 N CA 1.118 54.080 53.050 -0.146 0.000 0.861 32 N CB -0.689 37.680 38.487 -0.198 0.000 0.986 32 N HN 0.296 nan 8.380 nan 0.000 0.428 33 G N 0.979 109.707 108.800 -0.120 0.000 2.446 33 G HA2 -0.191 3.769 3.960 0.001 0.000 0.217 33 G HA3 -0.191 3.769 3.960 0.001 0.000 0.217 33 G C 1.658 176.503 174.900 -0.092 0.000 1.168 33 G CA 0.858 45.895 45.100 -0.104 0.000 0.771 33 G HN 0.192 nan 8.290 nan 0.000 0.551 34 V N 1.522 121.397 119.914 -0.065 0.000 2.427 34 V HA -0.092 4.029 4.120 0.001 0.000 0.248 34 V C 3.303 179.346 176.094 -0.085 0.000 1.051 34 V CA 1.874 64.145 62.300 -0.049 0.000 1.048 34 V CB -0.764 31.048 31.823 -0.018 0.000 0.666 34 V HN 0.488 nan 8.190 nan 0.000 0.456 35 A N -0.049 122.715 122.820 -0.094 0.000 1.902 35 A HA -0.208 4.113 4.320 0.001 0.000 0.217 35 A C 2.171 179.667 177.584 -0.146 0.000 1.181 35 A CA 2.071 54.045 52.037 -0.105 0.000 0.623 35 A CB -0.586 18.354 19.000 -0.101 0.000 0.818 35 A HN 0.447 nan 8.150 nan 0.000 0.443 36 L N -0.764 120.359 121.223 -0.166 0.000 2.012 36 L HA -0.192 4.148 4.340 0.001 0.000 0.210 36 L C 2.447 179.142 176.870 -0.291 0.000 1.073 36 L CA 2.130 56.846 54.840 -0.206 0.000 0.748 36 L CB -0.429 41.512 42.059 -0.196 0.000 0.891 36 L HN 0.328 nan 8.230 nan 0.000 0.431 37 M N -0.938 118.469 119.600 -0.321 0.000 2.099 37 M HA -0.119 4.361 4.480 0.001 0.000 0.262 37 M C 2.347 178.173 176.300 -0.789 0.000 1.067 37 M CA 2.086 57.012 55.300 -0.624 0.000 1.124 37 M CB -1.819 30.521 32.600 -0.434 0.000 1.353 37 M HN 0.561 nan 8.290 nan 0.000 0.410 38 T N -2.341 112.015 114.554 -0.331 0.000 2.833 38 T HA -0.095 4.255 4.350 0.001 0.000 0.269 38 T C 1.733 176.343 174.700 -0.150 0.000 1.054 38 T CA 1.909 63.929 62.100 -0.133 0.000 1.135 38 T CB -0.881 67.982 68.868 -0.008 0.000 0.869 38 T HN 0.291 nan 8.240 nan 0.000 0.466 39 T N 2.250 116.691 114.554 -0.189 0.000 2.777 39 T HA 0.047 4.398 4.350 0.001 0.000 0.266 39 T C 1.772 176.372 174.700 -0.168 0.000 1.040 39 T CA 1.137 63.152 62.100 -0.141 0.000 1.141 39 T CB -0.555 68.237 68.868 -0.127 0.000 0.868 39 T HN 0.250 nan 8.240 nan 0.000 0.444 40 L N 0.817 121.855 121.223 -0.309 0.000 2.013 40 L HA -0.075 4.265 4.340 0.001 0.000 0.212 40 L C 1.906 178.688 176.870 -0.147 0.000 1.073 40 L CA 1.901 56.562 54.840 -0.299 0.000 0.753 40 L CB -0.863 40.890 42.059 -0.511 0.000 0.890 40 L HN 0.151 nan 8.230 nan 0.000 0.432 41 F N -0.192 119.706 119.950 -0.087 0.000 2.186 41 F HA -0.013 4.514 4.527 0.000 0.000 0.299 41 F C 2.519 178.298 175.800 -0.035 0.000 1.090 41 F CA 0.805 58.765 58.000 -0.068 0.000 1.307 41 F CB -1.676 37.264 39.000 -0.099 0.000 1.019 41 F HN 0.197 nan 8.300 nan 0.000 0.489 42 A N -0.117 122.774 122.820 0.117 0.000 1.897 42 A HA -0.109 4.211 4.320 0.001 0.000 0.215 42 A C 1.796 179.407 177.584 0.044 0.000 1.181 42 A CA 1.813 53.889 52.037 0.066 0.000 0.620 42 A CB -0.639 18.379 19.000 0.031 0.000 0.821 42 A HN 0.232 nan 8.150 nan 0.000 0.443 43 D N -0.596 119.819 120.400 0.025 0.000 2.305 43 D HA 0.040 4.680 4.640 0.001 0.000 0.206 43 D C -0.180 176.143 176.300 0.038 0.000 0.974 43 D CA 0.721 54.732 54.000 0.019 0.000 0.871 43 D CB -0.139 40.658 40.800 -0.004 0.000 0.947 43 D HN 0.470 nan 8.370 nan 0.000 0.516 44 N N 0.346 119.084 118.700 0.063 0.000 2.733 44 N HA 0.125 4.866 4.740 0.001 0.000 0.271 44 N C 0.553 176.144 175.510 0.135 0.000 1.720 44 N CA -0.102 53.003 53.050 0.091 0.000 0.803 44 N CB 1.136 39.677 38.487 0.091 0.000 1.208 44 N HN -0.116 nan 8.380 nan 0.000 0.498 45 Q N 0.601 120.463 119.800 0.104 0.000 2.234 45 Q HA -0.199 4.141 4.340 0.001 0.000 0.206 45 Q C 1.520 177.575 176.000 0.091 0.000 0.980 45 Q CA 1.097 56.958 55.803 0.097 0.000 0.869 45 Q CB 0.159 28.929 28.738 0.053 0.000 0.912 45 Q HN 0.617 nan 8.270 nan 0.000 0.436 46 E N 0.152 120.406 120.200 0.089 0.000 2.472 46 E HA -0.127 4.223 4.350 0.001 0.000 0.200 46 E C 1.387 178.042 176.600 0.092 0.000 1.046 46 E CA 1.522 57.961 56.400 0.063 0.000 0.871 46 E CB -0.191 29.545 29.700 0.060 0.000 0.806 46 E HN 0.347 nan 8.360 nan 0.000 0.533 47 T N -1.826 112.857 114.554 0.215 0.000 3.065 47 T HA 0.197 4.548 4.350 0.001 0.000 0.252 47 T C 2.058 177.023 174.700 0.442 0.000 1.099 47 T CA -0.051 62.293 62.100 0.408 0.000 1.063 47 T CB -0.426 68.764 68.868 0.537 0.000 0.948 47 T HN 0.100 nan 8.240 nan 0.000 0.506 48 I N 2.025 122.741 120.570 0.242 0.000 2.248 48 I HA -0.090 4.080 4.170 0.001 0.000 0.248 48 I C 2.942 179.112 176.117 0.089 0.000 1.107 48 I CA 1.430 62.778 61.300 0.080 0.000 1.373 48 I CB -0.806 37.123 38.000 -0.118 0.000 1.055 48 I HN 0.454 nan 8.210 nan 0.000 0.418 49 G N 0.097 108.887 108.800 -0.016 0.000 2.450 49 G HA2 -0.276 3.684 3.960 0.001 0.000 0.220 49 G HA3 -0.276 3.684 3.960 0.001 0.000 0.220 49 G C 1.359 176.206 174.900 -0.088 0.000 1.130 49 G CA 0.636 45.674 45.100 -0.105 0.000 0.760 49 G HN 0.332 nan 8.290 nan 0.000 0.557 50 Y N -0.653 119.655 120.300 0.013 0.000 2.497 50 Y HA 0.142 4.693 4.550 0.001 0.000 0.292 50 Y C 1.355 177.051 175.900 -0.341 0.000 1.137 50 Y CA 0.177 58.164 58.100 -0.189 0.000 1.285 50 Y CB -0.176 38.094 38.460 -0.317 0.000 0.991 50 Y HN 0.206 nan 8.280 nan 0.000 0.556 51 F N -0.614 119.391 119.950 0.092 0.000 2.750 51 F HA 0.238 4.765 4.527 0.000 0.000 0.297 51 F C 1.723 177.482 175.800 -0.069 0.000 1.138 51 F CA -0.569 57.428 58.000 -0.005 0.000 1.346 51 F CB -0.100 38.867 39.000 -0.055 0.000 0.965 51 F HN -0.181 nan 8.300 nan 0.000 0.514 52 K N 1.133 121.565 120.400 0.054 0.000 2.127 52 K HA -0.258 4.063 4.320 0.001 0.000 0.208 52 K C 2.398 179.006 176.600 0.014 0.000 1.047 52 K CA 1.612 57.906 56.287 0.011 0.000 0.927 52 K CB -0.053 32.444 32.500 -0.006 0.000 0.716 52 K HN 0.228 nan 8.250 nan 0.000 0.450 53 R N 0.518 121.032 120.500 0.024 0.000 2.152 53 R HA -0.100 4.241 4.340 0.001 0.000 0.232 53 R C 1.770 178.091 176.300 0.034 0.000 1.117 53 R CA 1.270 57.386 56.100 0.026 0.000 0.981 53 R CB -0.133 30.184 30.300 0.028 0.000 0.870 53 R HN 0.279 nan 8.270 nan 0.000 0.451 54 L N -0.206 121.045 121.223 0.047 0.000 2.554 54 L HA 0.161 4.502 4.340 0.001 0.000 0.226 54 L C 1.395 178.269 176.870 0.007 0.000 1.137 54 L CA 0.414 55.277 54.840 0.038 0.000 0.863 54 L CB -0.383 41.704 42.059 0.047 0.000 0.985 54 L HN 0.530 nan 8.230 nan 0.000 0.451 55 G N 0.942 109.737 108.800 -0.009 0.000 2.498 55 G HA2 -0.330 3.630 3.960 0.001 0.000 0.251 55 G HA3 -0.330 3.630 3.960 0.001 0.000 0.251 55 G C -0.083 174.786 174.900 -0.052 0.000 1.170 55 G CA -0.022 45.065 45.100 -0.022 0.000 0.944 55 G HN 0.288 nan 8.290 nan 0.000 0.567 56 N N 1.491 120.165 118.700 -0.044 0.000 2.508 56 N HA 0.313 5.054 4.740 0.001 0.000 0.253 56 N C 1.801 177.269 175.510 -0.070 0.000 1.145 56 N CA 0.707 53.722 53.050 -0.059 0.000 0.973 56 N CB 0.822 39.288 38.487 -0.035 0.000 1.305 56 N HN 1.362 nan 8.380 nan 0.000 0.506 57 V N 1.411 121.238 119.914 -0.145 0.000 2.913 57 V HA -0.119 4.001 4.120 0.001 0.000 0.260 57 V C 1.922 177.987 176.094 -0.047 0.000 1.098 57 V CA 1.733 63.940 62.300 -0.155 0.000 1.121 57 V CB -1.067 30.437 31.823 -0.532 0.000 0.714 57 V HN 0.615 nan 8.190 nan 0.000 0.487 58 S N 0.067 115.734 115.700 -0.055 0.000 2.507 58 S HA -0.199 4.272 4.470 0.001 0.000 0.235 58 S C 1.839 176.443 174.600 0.007 0.000 0.988 58 S CA 1.393 59.589 58.200 -0.008 0.000 0.944 58 S CB -0.623 62.565 63.200 -0.020 0.000 0.762 58 S HN 0.757 nan 8.310 nan 0.000 0.526 59 Q N 0.867 120.668 119.800 0.002 0.000 2.369 59 Q HA 0.238 4.578 4.340 0.001 0.000 0.206 59 Q C 1.680 177.692 176.000 0.020 0.000 0.963 59 Q CA 0.309 56.117 55.803 0.008 0.000 0.894 59 Q CB -0.473 28.267 28.738 0.005 0.000 0.965 59 Q HN 0.755 nan 8.270 nan 0.000 0.475 60 G N 1.426 110.248 108.800 0.036 0.000 2.583 60 G HA2 -0.456 3.505 3.960 0.001 0.000 0.292 60 G HA3 -0.456 3.505 3.960 0.001 0.000 0.292 60 G C 0.580 175.502 174.900 0.035 0.000 1.203 60 G CA 0.495 45.620 45.100 0.043 0.000 0.987 60 G HN 0.347 nan 8.290 nan 0.000 0.554 61 M N 1.507 121.120 119.600 0.022 0.000 2.346 61 M HA 0.263 4.743 4.480 0.001 0.000 0.263 61 M C 2.562 178.874 176.300 0.020 0.000 1.064 61 M CA 2.761 58.073 55.300 0.019 0.000 1.083 61 M CB -0.526 32.079 32.600 0.007 0.000 1.399 61 M HN 1.288 nan 8.290 nan 0.000 0.435 62 A N -0.224 122.607 122.820 0.018 0.000 2.119 62 A HA 0.006 4.326 4.320 0.001 0.000 0.216 62 A C 1.090 178.686 177.584 0.019 0.000 1.152 62 A CA 0.520 52.566 52.037 0.015 0.000 0.708 62 A CB -0.785 18.222 19.000 0.010 0.000 0.805 62 A HN 0.573 nan 8.150 nan 0.000 0.460 63 N N 0.810 119.526 118.700 0.026 0.000 2.420 63 N HA 0.067 4.808 4.740 0.001 0.000 0.249 63 N C -0.395 175.140 175.510 0.041 0.000 1.033 63 N CA -0.227 52.840 53.050 0.029 0.000 0.944 63 N CB 0.691 39.195 38.487 0.029 0.000 1.113 63 N HN 0.117 nan 8.380 nan 0.000 0.502 64 D N 3.439 123.861 120.400 0.037 0.000 2.117 64 D HA -0.145 4.495 4.640 0.001 0.000 0.197 64 D C 1.181 177.518 176.300 0.062 0.000 0.987 64 D CA 1.409 55.435 54.000 0.043 0.000 0.829 64 D CB 0.411 41.232 40.800 0.035 0.000 0.961 64 D HN 0.617 nan 8.370 nan 0.000 0.460 65 K N 0.151 120.589 120.400 0.063 0.000 2.057 65 K HA -0.120 4.200 4.320 0.001 0.000 0.207 65 K C 2.131 178.808 176.600 0.127 0.000 1.049 65 K CA 0.446 56.785 56.287 0.086 0.000 0.931 65 K CB -0.227 32.315 32.500 0.070 0.000 0.714 65 K HN 0.042 nan 8.250 nan 0.000 0.440 66 L N 1.558 122.847 121.223 0.110 0.000 2.046 66 L HA -0.153 4.187 4.340 0.001 0.000 0.208 66 L C 2.346 179.313 176.870 0.160 0.000 1.077 66 L CA 1.603 56.533 54.840 0.149 0.000 0.747 66 L CB -0.337 41.793 42.059 0.119 0.000 0.896 66 L HN 0.021 nan 8.230 nan 0.000 0.432 67 R N -0.742 119.822 120.500 0.106 0.000 2.081 67 R HA -0.116 4.224 4.340 0.001 0.000 0.235 67 R C 2.192 178.548 176.300 0.094 0.000 1.131 67 R CA 1.392 57.541 56.100 0.083 0.000 0.960 67 R CB -0.769 29.565 30.300 0.056 0.000 0.856 67 R HN 0.566 nan 8.270 nan 0.000 0.436 68 G N -0.836 108.028 108.800 0.107 0.000 2.418 68 G HA2 -0.336 3.624 3.960 0.001 0.000 0.217 68 G HA3 -0.336 3.624 3.960 0.001 0.000 0.217 68 G C 1.217 176.192 174.900 0.124 0.000 1.158 68 G CA 1.257 46.418 45.100 0.103 0.000 0.771 68 G HN 0.504 nan 8.290 nan 0.000 0.545 69 H N 0.972 120.095 119.070 0.088 0.000 2.321 69 H HA -0.020 4.536 4.556 0.001 0.000 0.300 69 H C 2.722 178.104 175.328 0.091 0.000 1.087 69 H CA 2.118 58.231 56.048 0.109 0.000 1.319 69 H CB -0.119 29.729 29.762 0.144 0.000 1.379 69 H HN 0.275 nan 8.280 nan 0.000 0.501 70 S N 0.009 115.727 115.700 0.031 0.000 2.368 70 S HA -0.106 4.364 4.470 0.001 0.000 0.225 70 S C 2.304 176.868 174.600 -0.059 0.000 1.030 70 S CA 1.313 59.486 58.200 -0.045 0.000 0.999 70 S CB -0.255 62.968 63.200 0.038 0.000 0.844 70 S HN 0.402 nan 8.310 nan 0.000 0.459 71 I N 1.558 122.136 120.570 0.014 0.000 2.163 71 I HA -0.222 3.949 4.170 0.001 0.000 0.243 71 I C 2.486 178.689 176.117 0.143 0.000 1.085 71 I CA 1.262 62.608 61.300 0.076 0.000 1.347 71 I CB -0.887 37.190 38.000 0.127 0.000 1.044 71 I HN 0.279 nan 8.210 nan 0.000 0.408 72 T N 1.237 115.838 114.554 0.078 0.000 2.788 72 T HA -0.189 4.162 4.350 0.001 0.000 0.268 72 T C 1.948 176.647 174.700 -0.003 0.000 1.044 72 T CA 1.234 63.389 62.100 0.093 0.000 1.139 72 T CB -0.374 68.516 68.868 0.036 0.000 0.867 72 T HN 0.330 nan 8.240 nan 0.000 0.454 73 L N 0.446 121.566 121.223 -0.171 0.000 2.079 73 L HA -0.096 4.245 4.340 0.001 0.000 0.210 73 L C 2.259 179.025 176.870 -0.172 0.000 1.081 73 L CA 1.336 56.042 54.840 -0.224 0.000 0.752 73 L CB -0.342 41.550 42.059 -0.279 0.000 0.896 73 L HN 0.189 nan 8.230 nan 0.000 0.433 74 M N -1.431 118.110 119.600 -0.098 0.000 2.229 74 M HA -0.187 4.293 4.480 0.001 0.000 0.264 74 M C 2.174 178.391 176.300 -0.138 0.000 1.063 74 M CA 1.589 56.851 55.300 -0.064 0.000 1.114 74 M CB -1.138 31.411 32.600 -0.086 0.000 1.387 74 M HN 0.295 nan 8.290 nan 0.000 0.420 75 Y N 0.439 120.724 120.300 -0.024 0.000 2.373 75 Y HA -0.031 4.520 4.550 0.001 0.000 0.293 75 Y C 2.583 178.367 175.900 -0.193 0.000 1.129 75 Y CA 1.119 59.197 58.100 -0.037 0.000 1.226 75 Y CB -0.847 37.611 38.460 -0.002 0.000 1.000 75 Y HN 0.264 nan 8.280 nan 0.000 0.549 76 A N 0.255 122.912 122.820 -0.270 0.000 1.877 76 A HA -0.146 4.174 4.320 0.001 0.000 0.216 76 A C 2.194 179.173 177.584 -1.009 0.000 1.186 76 A CA 1.460 53.021 52.037 -0.793 0.000 0.620 76 A CB -1.010 17.215 19.000 -1.293 0.000 0.822 76 A HN 0.457 nan 8.150 nan 0.000 0.443 77 L N -0.981 119.829 121.223 -0.688 0.000 2.042 77 L HA -0.268 4.072 4.340 0.001 0.000 0.210 77 L C 2.875 179.291 176.870 -0.756 0.000 1.076 77 L CA 1.881 56.331 54.840 -0.651 0.000 0.749 77 L CB -0.660 41.127 42.059 -0.453 0.000 0.893 77 L HN 0.526 nan 8.230 nan 0.000 0.432 78 Q N 0.859 120.319 119.800 -0.567 0.000 2.077 78 Q HA -0.271 4.070 4.340 0.001 0.000 0.206 78 Q C 1.995 177.872 176.000 -0.204 0.000 0.989 78 Q CA 2.181 57.791 55.803 -0.321 0.000 0.853 78 Q CB -0.332 28.451 28.738 0.075 0.000 0.907 78 Q HN 0.360 nan 8.270 nan 0.000 0.418 79 N N -0.625 117.983 118.700 -0.154 0.000 2.036 79 N HA -0.171 4.569 4.740 0.001 0.000 0.195 79 N C 1.394 176.934 175.510 0.050 0.000 1.037 79 N CA 1.744 54.778 53.050 -0.028 0.000 0.855 79 N CB -0.430 38.068 38.487 0.019 0.000 1.033 79 N HN 0.281 nan 8.380 nan 0.000 0.423 80 F N 1.226 121.113 119.950 -0.105 0.000 2.095 80 F HA -0.105 4.423 4.527 0.000 0.000 0.298 80 F C 2.378 178.058 175.800 -0.200 0.000 1.104 80 F CA 0.386 58.305 58.000 -0.135 0.000 1.232 80 F CB -0.946 37.956 39.000 -0.165 0.000 0.987 80 F HN 0.056 nan 8.300 nan 0.000 0.475 81 I N 0.197 120.691 120.570 -0.126 0.000 2.226 81 I HA -0.248 3.922 4.170 0.001 0.000 0.245 81 I C 1.903 177.965 176.117 -0.091 0.000 1.100 81 I CA 1.450 62.623 61.300 -0.213 0.000 1.374 81 I CB -1.245 36.477 38.000 -0.464 0.000 1.057 81 I HN 0.096 nan 8.210 nan 0.000 0.413 82 D N 0.446 120.816 120.400 -0.049 0.000 2.264 82 D HA -0.134 4.506 4.640 0.001 0.000 0.208 82 D C 1.899 178.208 176.300 0.014 0.000 0.966 82 D CA 0.756 54.761 54.000 0.007 0.000 0.864 82 D CB -0.037 40.785 40.800 0.037 0.000 0.933 82 D HN 0.356 nan 8.370 nan 0.000 0.499 83 Q N -0.114 119.699 119.800 0.022 0.000 2.360 83 Q HA 0.151 4.491 4.340 0.001 0.000 0.202 83 Q C 2.154 178.143 176.000 -0.019 0.000 0.915 83 Q CA -0.093 55.721 55.803 0.018 0.000 0.943 83 Q CB 0.188 28.954 28.738 0.046 0.000 1.064 83 Q HN 0.385 nan 8.270 nan 0.000 0.511 84 L N 0.484 121.684 121.223 -0.038 0.000 2.191 84 L HA -0.182 4.159 4.340 0.001 0.000 0.212 84 L C 1.490 178.333 176.870 -0.045 0.000 1.103 84 L CA 0.907 55.708 54.840 -0.064 0.000 0.769 84 L CB -0.235 41.773 42.059 -0.085 0.000 0.908 84 L HN 0.097 nan 8.230 nan 0.000 0.438 85 D N -0.093 120.292 120.400 -0.025 0.000 2.178 85 D HA -0.128 4.512 4.640 0.001 0.000 0.201 85 D C 0.903 177.194 176.300 -0.014 0.000 0.980 85 D CA 1.111 55.102 54.000 -0.015 0.000 0.842 85 D CB -0.108 40.690 40.800 -0.003 0.000 0.948 85 D HN 0.156 nan 8.370 nan 0.000 0.472 86 N N -0.205 118.486 118.700 -0.015 0.000 2.531 86 N HA 0.108 4.848 4.740 0.001 0.000 0.268 86 N C -2.114 173.382 175.510 -0.024 0.000 1.023 86 N CA -1.801 51.243 53.050 -0.010 0.000 0.896 86 N CB 2.246 40.734 38.487 0.002 0.000 1.233 86 N HN -0.217 nan 8.380 nan 0.000 0.512 87 P HA -0.072 nan 4.420 nan 0.000 0.218 87 P C 0.413 177.670 177.300 -0.073 0.000 1.149 87 P CA 1.030 64.094 63.100 -0.061 0.000 0.817 87 P CB 0.681 32.359 31.700 -0.036 0.000 0.785 88 D N -0.042 120.360 120.400 0.004 0.000 2.178 88 D HA -0.117 4.523 4.640 0.001 0.000 0.202 88 D C 1.412 177.703 176.300 -0.014 0.000 0.974 88 D CA 1.011 55.031 54.000 0.033 0.000 0.841 88 D CB -0.240 40.614 40.800 0.090 0.000 0.953 88 D HN 0.167 nan 8.370 nan 0.000 0.478 89 D N 0.595 120.988 120.400 -0.012 0.000 2.123 89 D HA -0.087 4.554 4.640 0.001 0.000 0.200 89 D C 2.218 178.507 176.300 -0.018 0.000 0.976 89 D CA 0.145 54.142 54.000 -0.004 0.000 0.831 89 D CB -0.311 40.495 40.800 0.011 0.000 0.974 89 D HN 0.119 nan 8.370 nan 0.000 0.469 90 L N 0.932 122.125 121.223 -0.050 0.000 2.012 90 L HA -0.167 4.174 4.340 0.001 0.000 0.210 90 L C 2.201 178.992 176.870 -0.131 0.000 1.073 90 L CA 1.437 56.231 54.840 -0.077 0.000 0.748 90 L CB -0.553 41.428 42.059 -0.131 0.000 0.891 90 L HN -0.132 nan 8.230 nan 0.000 0.431 91 V N -0.118 119.670 119.914 -0.209 0.000 2.332 91 V HA -0.370 3.750 4.120 0.001 0.000 0.248 91 V C 2.896 178.904 176.094 -0.145 0.000 1.055 91 V CA 1.805 63.938 62.300 -0.279 0.000 1.038 91 V CB -1.079 30.406 31.823 -0.564 0.000 0.651 91 V HN 0.889 nan 8.190 nan 0.000 0.450 92 C N -1.293 117.959 119.300 -0.079 0.000 2.432 92 C HA -0.024 4.437 4.460 0.001 0.000 0.280 92 C C 2.488 177.468 174.990 -0.016 0.000 1.353 92 C CA 0.484 59.481 59.018 -0.034 0.000 1.766 92 C CB -1.309 26.424 27.740 -0.012 0.000 1.924 92 C HN 0.321 nan 8.230 nan 0.000 0.509 93 V N 1.009 120.943 119.914 0.034 0.000 2.488 93 V HA -0.098 4.023 4.120 0.001 0.000 0.246 93 V C 2.848 179.095 176.094 0.254 0.000 1.046 93 V CA 1.859 64.235 62.300 0.127 0.000 1.053 93 V CB -0.415 31.565 31.823 0.262 0.000 0.679 93 V HN 0.520 nan 8.190 nan 0.000 0.458 94 V N 0.110 120.109 119.914 0.143 0.000 2.287 94 V HA -0.295 3.826 4.120 0.001 0.000 0.248 94 V C 2.419 178.551 176.094 0.063 0.000 1.053 94 V CA 2.232 64.569 62.300 0.063 0.000 1.027 94 V CB -0.618 31.059 31.823 -0.244 0.000 0.646 94 V HN 0.621 nan 8.190 nan 0.000 0.447 95 E N -0.318 119.871 120.200 -0.019 0.000 2.160 95 E HA -0.250 4.100 4.350 0.001 0.000 0.195 95 E C 2.322 178.912 176.600 -0.018 0.000 0.991 95 E CA 0.983 57.368 56.400 -0.024 0.000 0.810 95 E CB -0.176 29.502 29.700 -0.037 0.000 0.742 95 E HN 0.376 nan 8.360 nan 0.000 0.466 96 K N 0.765 121.127 120.400 -0.064 0.000 2.009 96 K HA -0.160 4.160 4.320 0.001 0.000 0.210 96 K C 1.842 178.343 176.600 -0.165 0.000 1.049 96 K CA 1.375 57.553 56.287 -0.181 0.000 0.929 96 K CB -0.230 32.057 32.500 -0.355 0.000 0.714 96 K HN 0.080 nan 8.250 nan 0.000 0.440 97 F N 0.959 120.994 119.950 0.142 0.000 2.259 97 F HA -0.016 4.511 4.527 0.001 0.000 0.298 97 F C 2.484 178.428 175.800 0.239 0.000 1.088 97 F CA 0.883 59.015 58.000 0.221 0.000 1.358 97 F CB -0.809 38.389 39.000 0.330 0.000 1.040 97 F HN 0.104 nan 8.300 nan 0.000 0.505 98 A N 0.140 123.102 122.820 0.237 0.000 1.883 98 A HA -0.163 4.157 4.320 0.001 0.000 0.217 98 A C 2.405 180.059 177.584 0.117 0.000 1.186 98 A CA 2.086 54.179 52.037 0.093 0.000 0.624 98 A CB -1.286 17.696 19.000 -0.031 0.000 0.822 98 A HN 0.163 nan 8.150 nan 0.000 0.444 99 V N 0.830 120.785 119.914 0.069 0.000 2.324 99 V HA -0.355 3.765 4.120 0.001 0.000 0.250 99 V C 2.141 178.262 176.094 0.045 0.000 1.060 99 V CA 2.427 64.749 62.300 0.036 0.000 1.042 99 V CB -1.298 30.525 31.823 -0.000 0.000 0.650 99 V HN 0.684 nan 8.190 nan 0.000 0.450 100 N N -0.812 117.931 118.700 0.071 0.000 2.205 100 N HA -0.192 4.548 4.740 0.001 0.000 0.186 100 N C 1.700 177.123 175.510 -0.144 0.000 1.015 100 N CA 1.539 54.583 53.050 -0.010 0.000 0.862 100 N CB -0.199 38.307 38.487 0.032 0.000 0.986 100 N HN 0.648 nan 8.380 nan 0.000 0.429 101 H N -0.485 118.635 119.070 0.083 0.000 2.486 101 H HA 0.233 4.789 4.556 0.000 0.000 0.287 101 H C 1.789 177.116 175.328 -0.002 0.000 1.010 101 H CA 0.329 56.409 56.048 0.054 0.000 1.324 101 H CB 0.231 30.058 29.762 0.108 0.000 1.446 101 H HN 0.099 nan 8.280 nan 0.000 0.537 102 I N 0.644 121.270 120.570 0.094 0.000 2.208 102 I HA -0.279 3.891 4.170 0.001 0.000 0.245 102 I C 2.342 178.469 176.117 0.017 0.000 1.097 102 I CA 1.839 63.162 61.300 0.039 0.000 1.363 102 I CB -0.285 37.729 38.000 0.023 0.000 1.051 102 I HN 0.435 nan 8.210 nan 0.000 0.413 103 T N -1.782 112.775 114.554 0.005 0.000 2.962 103 T HA -0.124 4.226 4.350 0.001 0.000 0.270 103 T C 1.758 176.450 174.700 -0.013 0.000 1.088 103 T CA 0.824 62.921 62.100 -0.005 0.000 1.127 103 T CB -0.199 68.662 68.868 -0.011 0.000 0.883 103 T HN 0.114 nan 8.240 nan 0.000 0.493 104 R N 0.756 121.236 120.500 -0.034 0.000 2.359 104 R HA 0.322 4.662 4.340 0.001 0.000 0.231 104 R C 0.352 176.631 176.300 -0.036 0.000 0.913 104 R CA -0.149 55.920 56.100 -0.051 0.000 1.075 104 R CB -0.095 30.123 30.300 -0.137 0.000 1.087 104 R HN 0.210 nan 8.270 nan 0.000 0.515 105 K N 0.285 120.681 120.400 -0.007 0.000 3.167 105 K HA -0.154 4.166 4.320 0.001 0.000 0.272 105 K C -0.673 175.909 176.600 -0.029 0.000 1.137 105 K CA 0.545 56.846 56.287 0.024 0.000 0.800 105 K CB -1.504 31.055 32.500 0.098 0.000 1.253 105 K HN 0.121 nan 8.250 nan 0.000 0.497 106 I N 1.676 122.203 120.570 -0.072 0.000 2.325 106 I HA 0.076 4.246 4.170 0.001 0.000 0.291 106 I C 1.499 177.632 176.117 0.026 0.000 1.019 106 I CA -0.241 61.007 61.300 -0.086 0.000 1.302 106 I CB 1.009 39.009 38.000 -0.001 0.000 1.401 106 I HN 0.185 nan 8.210 nan 0.000 0.485 107 S N 4.965 120.692 115.700 0.045 0.000 2.669 107 S HA 0.541 5.011 4.470 0.001 0.000 0.270 107 S C 1.291 175.937 174.600 0.077 0.000 1.225 107 S CA -0.081 58.152 58.200 0.055 0.000 0.991 107 S CB 1.558 64.797 63.200 0.066 0.000 0.987 107 S HN 0.672 nan 8.310 nan 0.000 0.552 108 A N 1.248 124.096 122.820 0.046 0.000 1.908 108 A HA 0.107 4.428 4.320 0.001 0.000 0.218 108 A C 2.397 180.049 177.584 0.113 0.000 1.181 108 A CA 1.956 54.026 52.037 0.055 0.000 0.627 108 A CB -1.756 17.253 19.000 0.014 0.000 0.818 108 A HN 1.357 nan 8.150 nan 0.000 0.445 109 A N -0.427 122.447 122.820 0.090 0.000 1.902 109 A HA -0.184 4.136 4.320 0.001 0.000 0.217 109 A C 1.977 179.629 177.584 0.113 0.000 1.181 109 A CA 1.645 53.738 52.037 0.092 0.000 0.623 109 A CB -0.500 18.546 19.000 0.075 0.000 0.818 109 A HN 0.625 nan 8.150 nan 0.000 0.443 110 E N -1.553 118.723 120.200 0.126 0.000 2.106 110 E HA -0.150 4.201 4.350 0.001 0.000 0.192 110 E C 1.772 178.451 176.600 0.132 0.000 0.984 110 E CA 0.990 57.469 56.400 0.132 0.000 0.806 110 E CB -0.251 29.528 29.700 0.132 0.000 0.750 110 E HN 0.685 nan 8.360 nan 0.000 0.458 111 F N 1.345 121.295 119.950 0.001 0.000 2.126 111 F HA -0.129 4.398 4.527 0.000 0.000 0.299 111 F C 2.225 178.025 175.800 -0.001 0.000 1.096 111 F CA 1.738 59.724 58.000 -0.024 0.000 1.255 111 F CB -0.395 38.563 39.000 -0.070 0.000 0.997 111 F HN -0.022 nan 8.300 nan 0.000 0.479 112 G N -0.192 108.721 108.800 0.188 0.000 2.527 112 G HA2 -0.264 3.696 3.960 0.001 0.000 0.219 112 G HA3 -0.264 3.696 3.960 0.001 0.000 0.219 112 G C 1.608 176.519 174.900 0.019 0.000 1.117 112 G CA 0.561 45.722 45.100 0.102 0.000 0.759 112 G HN 0.345 nan 8.290 nan 0.000 0.556 113 K N -0.545 119.856 120.400 0.003 0.000 2.360 113 K HA 0.006 4.326 4.320 0.001 0.000 0.201 113 K C 1.944 178.504 176.600 -0.066 0.000 1.046 113 K CA 0.253 56.535 56.287 -0.008 0.000 0.945 113 K CB -0.056 32.463 32.500 0.033 0.000 0.750 113 K HN 0.321 nan 8.250 nan 0.000 0.464 114 I N 1.733 122.214 120.570 -0.147 0.000 2.830 114 I HA -0.169 4.001 4.170 0.001 0.000 0.263 114 I C 1.054 177.107 176.117 -0.106 0.000 1.230 114 I CA 1.078 62.269 61.300 -0.183 0.000 1.480 114 I CB -0.263 37.537 38.000 -0.332 0.000 1.095 114 I HN 0.143 nan 8.210 nan 0.000 0.455 115 N N -0.047 118.623 118.700 -0.050 0.000 2.166 115 N HA -0.145 4.595 4.740 0.001 0.000 0.186 115 N C 1.958 177.459 175.510 -0.015 0.000 1.019 115 N CA 1.125 54.173 53.050 -0.003 0.000 0.856 115 N CB -0.400 38.108 38.487 0.034 0.000 0.993 115 N HN 0.484 nan 8.380 nan 0.000 0.426 116 G N 1.588 110.374 108.800 -0.024 0.000 2.433 116 G HA2 -0.155 3.805 3.960 0.001 0.000 0.216 116 G HA3 -0.155 3.805 3.960 0.001 0.000 0.216 116 G C -0.801 174.070 174.900 -0.049 0.000 1.186 116 G CA 0.616 45.702 45.100 -0.024 0.000 0.779 116 G HN 0.273 nan 8.290 nan 0.000 0.543 117 P HA -0.039 nan 4.420 nan 0.000 0.215 117 P C 1.936 179.163 177.300 -0.122 0.000 1.153 117 P CA 0.749 63.782 63.100 -0.112 0.000 0.853 117 P CB -0.049 31.557 31.700 -0.156 0.000 0.788 118 I N -0.592 119.901 120.570 -0.127 0.000 2.179 118 I HA -0.277 3.894 4.170 0.001 0.000 0.242 118 I C 2.443 178.488 176.117 -0.121 0.000 1.088 118 I CA 1.527 62.725 61.300 -0.171 0.000 1.357 118 I CB -0.448 37.451 38.000 -0.169 0.000 1.051 118 I HN -0.092 nan 8.210 nan 0.000 0.409 119 K N 1.477 121.849 120.400 -0.047 0.000 2.063 119 K HA -0.222 4.098 4.320 0.001 0.000 0.208 119 K C 2.060 178.653 176.600 -0.013 0.000 1.048 119 K CA 1.641 57.929 56.287 0.001 0.000 0.928 119 K CB 0.014 32.528 32.500 0.022 0.000 0.713 119 K HN 0.168 nan 8.250 nan 0.000 0.442 120 K N -0.209 120.169 120.400 -0.037 0.000 2.025 120 K HA -0.093 4.228 4.320 0.001 0.000 0.207 120 K C 2.010 178.579 176.600 -0.051 0.000 1.049 120 K CA 1.475 57.740 56.287 -0.037 0.000 0.933 120 K CB -0.091 32.382 32.500 -0.045 0.000 0.714 120 K HN -0.030 nan 8.250 nan 0.000 0.438 121 V N 2.030 121.891 119.914 -0.089 0.000 2.343 121 V HA -0.239 3.881 4.120 0.001 0.000 0.247 121 V C 2.250 178.293 176.094 -0.086 0.000 1.051 121 V CA 1.569 63.805 62.300 -0.108 0.000 1.036 121 V CB -0.437 31.289 31.823 -0.162 0.000 0.654 121 V HN 0.274 nan 8.190 nan 0.000 0.451 122 L N 0.116 121.285 121.223 -0.089 0.000 2.012 122 L HA -0.217 4.124 4.340 0.001 0.000 0.210 122 L C 2.716 179.641 176.870 0.090 0.000 1.073 122 L CA 1.809 56.644 54.840 -0.009 0.000 0.748 122 L CB -0.793 41.280 42.059 0.023 0.000 0.891 122 L HN 0.379 nan 8.230 nan 0.000 0.431 123 A N -0.177 122.674 122.820 0.051 0.000 1.972 123 A HA -0.208 4.112 4.320 0.001 0.000 0.219 123 A C 2.486 180.084 177.584 0.022 0.000 1.169 123 A CA 1.775 53.841 52.037 0.049 0.000 0.635 123 A CB -0.672 18.346 19.000 0.031 0.000 0.810 123 A HN 0.535 nan 8.150 nan 0.000 0.446 124 S N -0.419 115.283 115.700 0.004 0.000 2.442 124 S HA -0.095 4.376 4.470 0.001 0.000 0.236 124 S C 1.193 175.791 174.600 -0.002 0.000 1.007 124 S CA 1.300 59.493 58.200 -0.011 0.000 0.965 124 S CB -0.129 63.053 63.200 -0.029 0.000 0.773 124 S HN 0.433 nan 8.310 nan 0.000 0.504 125 K N 1.245 121.667 120.400 0.038 0.000 2.399 125 K HA 0.288 4.608 4.320 0.001 0.000 0.204 125 K C 0.286 176.895 176.600 0.015 0.000 1.023 125 K CA -0.078 56.254 56.287 0.074 0.000 1.127 125 K CB -0.597 32.011 32.500 0.180 0.000 0.856 125 K HN 0.344 nan 8.250 nan 0.000 0.514 126 N N 0.522 119.196 118.700 -0.044 0.000 2.815 126 N HA -0.179 4.562 4.740 0.001 0.000 0.249 126 N C -1.535 173.741 175.510 -0.390 0.000 1.114 126 N CA 0.352 53.289 53.050 -0.188 0.000 0.717 126 N CB -1.700 36.647 38.487 -0.233 0.000 1.074 126 N HN 0.127 nan 8.380 nan 0.000 0.555 127 F N 0.172 120.065 119.950 -0.095 0.000 2.402 127 F HA 0.613 5.141 4.527 0.001 0.000 0.355 127 F C 1.537 177.389 175.800 0.087 0.000 1.123 127 F CA 0.073 58.000 58.000 -0.121 0.000 1.021 127 F CB 1.469 40.282 39.000 -0.313 0.000 1.160 127 F HN 0.024 nan 8.300 nan 0.000 0.451 128 G N 1.678 110.680 108.800 0.336 0.000 2.543 128 G HA2 0.100 4.061 3.960 0.001 0.000 0.267 128 G HA3 0.100 4.061 3.960 0.001 0.000 0.267 128 G C 0.352 175.416 174.900 0.273 0.000 1.406 128 G CA -0.371 44.873 45.100 0.241 0.000 1.048 128 G HN 0.505 nan 8.290 nan 0.000 0.548 129 D N -0.713 119.786 120.400 0.165 0.000 2.158 129 D HA -0.138 4.502 4.640 0.001 0.000 0.197 129 D C 2.178 178.549 176.300 0.118 0.000 0.995 129 D CA 1.228 55.304 54.000 0.127 0.000 0.846 129 D CB 0.038 40.883 40.800 0.075 0.000 0.941 129 D HN 0.512 nan 8.370 nan 0.000 0.456 130 K N -0.359 120.090 120.400 0.082 0.000 2.063 130 K HA -0.216 4.104 4.320 0.001 0.000 0.208 130 K C 1.831 178.374 176.600 -0.096 0.000 1.048 130 K CA 1.216 57.463 56.287 -0.066 0.000 0.928 130 K CB -0.254 32.129 32.500 -0.195 0.000 0.713 130 K HN 0.208 nan 8.250 nan 0.000 0.442 131 Y N 0.355 120.771 120.300 0.193 0.000 2.220 131 Y HA -0.013 4.538 4.550 0.000 0.000 0.291 131 Y C 2.499 178.589 175.900 0.316 0.000 1.129 131 Y CA 1.053 59.317 58.100 0.274 0.000 1.161 131 Y CB -0.445 38.231 38.460 0.359 0.000 0.997 131 Y HN 0.209 nan 8.280 nan 0.000 0.522 132 A N 0.330 123.369 122.820 0.366 0.000 1.940 132 A HA -0.293 4.027 4.320 0.001 0.000 0.219 132 A C 2.008 179.728 177.584 0.227 0.000 1.176 132 A CA 2.182 54.382 52.037 0.271 0.000 0.631 132 A CB -1.065 18.036 19.000 0.168 0.000 0.814 132 A HN 0.593 nan 8.150 nan 0.000 0.446 133 N N -0.212 118.577 118.700 0.149 0.000 2.142 133 N HA -0.042 4.699 4.740 0.001 0.000 0.186 133 N C 1.769 177.317 175.510 0.064 0.000 1.023 133 N CA 1.608 54.709 53.050 0.084 0.000 0.852 133 N CB -0.305 38.204 38.487 0.036 0.000 0.998 133 N HN 0.356 nan 8.380 nan 0.000 0.424 134 A N -0.142 122.708 122.820 0.050 0.000 1.883 134 A HA -0.142 4.179 4.320 0.001 0.000 0.217 134 A C 1.899 179.438 177.584 -0.075 0.000 1.186 134 A CA 1.421 53.427 52.037 -0.051 0.000 0.624 134 A CB -1.347 17.591 19.000 -0.103 0.000 0.822 134 A HN 0.591 nan 8.150 nan 0.000 0.444 135 W N -0.330 120.992 121.300 0.038 0.000 2.363 135 W HA -0.050 4.610 4.660 0.000 0.000 0.296 135 W C 2.765 179.295 176.519 0.019 0.000 1.212 135 W CA 1.554 58.919 57.345 0.033 0.000 1.260 135 W CB -0.297 29.191 29.460 0.047 0.000 1.131 135 W HN 0.394 nan 8.180 nan 0.000 0.530 136 A N 0.330 123.277 122.820 0.211 0.000 1.972 136 A HA -0.210 4.111 4.320 0.001 0.000 0.219 136 A C 1.919 179.540 177.584 0.062 0.000 1.169 136 A CA 1.678 53.791 52.037 0.127 0.000 0.635 136 A CB -0.578 18.479 19.000 0.094 0.000 0.810 136 A HN 0.304 nan 8.150 nan 0.000 0.446 137 K N -0.996 119.412 120.400 0.013 0.000 2.148 137 K HA -0.084 4.237 4.320 0.001 0.000 0.204 137 K C 1.860 178.416 176.600 -0.074 0.000 1.050 137 K CA 1.243 57.507 56.287 -0.038 0.000 0.942 137 K CB -0.299 32.160 32.500 -0.068 0.000 0.724 137 K HN 0.427 nan 8.250 nan 0.000 0.446 138 L N 0.915 122.082 121.223 -0.093 0.000 2.072 138 L HA -0.101 4.239 4.340 0.001 0.000 0.205 138 L C 2.004 178.838 176.870 -0.060 0.000 1.079 138 L CA 1.324 56.078 54.840 -0.142 0.000 0.752 138 L CB -0.295 41.628 42.059 -0.226 0.000 0.906 138 L HN -0.160 nan 8.230 nan 0.000 0.436 139 V N 0.433 120.395 119.914 0.081 0.000 2.392 139 V HA -0.321 3.799 4.120 0.001 0.000 0.249 139 V C 2.811 178.956 176.094 0.084 0.000 1.059 139 V CA 1.612 64.017 62.300 0.176 0.000 1.051 139 V CB -1.420 30.539 31.823 0.228 0.000 0.658 139 V HN 0.614 nan 8.190 nan 0.000 0.455 140 A N -0.298 122.537 122.820 0.024 0.000 2.019 140 A HA -0.138 4.182 4.320 0.001 0.000 0.219 140 A C 2.353 179.891 177.584 -0.077 0.000 1.164 140 A CA 1.884 53.914 52.037 -0.012 0.000 0.644 140 A CB -0.529 18.463 19.000 -0.013 0.000 0.805 140 A HN 0.384 nan 8.150 nan 0.000 0.449 141 V N -0.338 119.499 119.914 -0.129 0.000 2.295 141 V HA -0.233 3.887 4.120 0.001 0.000 0.246 141 V C 2.552 178.510 176.094 -0.227 0.000 1.049 141 V CA 2.007 64.191 62.300 -0.194 0.000 1.024 141 V CB -0.971 30.693 31.823 -0.265 0.000 0.648 141 V HN 0.387 nan 8.190 nan 0.000 0.447 142 V N -0.249 119.509 119.914 -0.259 0.000 2.295 142 V HA -0.339 3.781 4.120 0.001 0.000 0.246 142 V C 2.484 178.355 176.094 -0.371 0.000 1.049 142 V CA 2.124 64.208 62.300 -0.360 0.000 1.024 142 V CB -0.951 30.587 31.823 -0.475 0.000 0.648 142 V HN 0.560 nan 8.190 nan 0.000 0.447 143 Q N 0.169 119.814 119.800 -0.259 0.000 2.112 143 Q HA -0.242 4.098 4.340 0.001 0.000 0.206 143 Q C 2.393 178.316 176.000 -0.128 0.000 0.987 143 Q CA 1.919 57.623 55.803 -0.164 0.000 0.858 143 Q CB -0.505 28.220 28.738 -0.022 0.000 0.905 143 Q HN 0.690 nan 8.270 nan 0.000 0.420 144 A N 0.760 123.512 122.820 -0.114 0.000 2.019 144 A HA -0.063 4.257 4.320 0.001 0.000 0.219 144 A C 2.120 179.652 177.584 -0.088 0.000 1.164 144 A CA 1.477 53.464 52.037 -0.083 0.000 0.644 144 A CB -0.445 18.509 19.000 -0.078 0.000 0.805 144 A HN 0.390 nan 8.150 nan 0.000 0.449 145 A N -1.169 121.575 122.820 -0.127 0.000 2.218 145 A HA 0.492 4.812 4.320 0.001 0.000 0.209 145 A C 0.987 178.512 177.584 -0.098 0.000 1.168 145 A CA -0.045 51.927 52.037 -0.108 0.000 0.804 145 A CB -0.179 18.744 19.000 -0.127 0.000 0.834 145 A HN 0.426 nan 8.150 nan 0.000 0.482 146 L N 0.000 121.153 121.223 -0.117 0.000 2.949 146 L HA 0.000 4.340 4.340 0.001 0.000 0.249 146 L CA 0.000 54.786 54.840 -0.090 0.000 0.813 146 L CB 0.000 41.977 42.059 -0.137 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502