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 7hbi_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM ANDKLRGHSI VLMYALQNFI 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 0.000 174.582 174.600 -0.030 0.000 1.055 2 S CA 0.000 58.209 58.200 0.015 0.000 1.107 2 S CB 0.000 63.247 63.200 0.078 0.000 0.593 3 V N 0.882 120.737 119.914 -0.098 0.000 2.343 3 V HA -0.171 3.949 4.120 0.001 0.000 0.247 3 V C 2.013 177.935 176.094 -0.286 0.000 1.051 3 V CA 1.983 64.130 62.300 -0.253 0.000 1.036 3 V CB -1.436 30.136 31.823 -0.419 0.000 0.654 3 V HN 0.883 nan 8.190 nan 0.000 0.451 4 Y N 0.748 121.015 120.300 -0.054 0.000 2.274 4 Y HA -0.174 4.376 4.550 0.000 0.000 0.290 4 Y C 2.469 178.340 175.900 -0.048 0.000 1.145 4 Y CA 1.586 59.656 58.100 -0.049 0.000 1.203 4 Y CB -0.497 37.940 38.460 -0.039 0.000 0.984 4 Y HN 0.299 nan 8.280 nan 0.000 0.533 5 D N -0.494 119.955 120.400 0.082 0.000 2.123 5 D HA -0.089 4.551 4.640 0.001 0.000 0.200 5 D C 2.292 178.582 176.300 -0.016 0.000 0.976 5 D CA 1.275 55.293 54.000 0.030 0.000 0.831 5 D CB -0.539 40.274 40.800 0.021 0.000 0.974 5 D HN 0.291 nan 8.370 nan 0.000 0.469 6 A N 1.122 123.913 122.820 -0.048 0.000 1.933 6 A HA -0.062 4.259 4.320 0.001 0.000 0.218 6 A C 2.293 179.821 177.584 -0.094 0.000 1.175 6 A CA 2.155 54.147 52.037 -0.075 0.000 0.628 6 A CB -0.701 18.238 19.000 -0.103 0.000 0.814 6 A HN 0.227 nan 8.150 nan 0.000 0.444 7 A N -0.181 122.572 122.820 -0.112 0.000 1.933 7 A HA 0.175 4.496 4.320 0.001 0.000 0.218 7 A C 2.418 179.962 177.584 -0.067 0.000 1.175 7 A CA 1.897 53.864 52.037 -0.116 0.000 0.628 7 A CB -0.887 18.032 19.000 -0.135 0.000 0.814 7 A HN 1.094 nan 8.150 nan 0.000 0.444 8 A N -1.257 121.543 122.820 -0.032 0.000 2.121 8 A HA -0.122 4.199 4.320 0.001 0.000 0.218 8 A C 1.947 179.511 177.584 -0.033 0.000 1.154 8 A CA 1.219 53.244 52.037 -0.019 0.000 0.679 8 A CB -0.361 18.640 19.000 0.002 0.000 0.795 8 A HN 0.533 nan 8.150 nan 0.000 0.458 9 Q N -0.556 119.218 119.800 -0.044 0.000 2.488 9 Q HA 0.056 4.397 4.340 0.001 0.000 0.211 9 Q C -0.129 175.834 176.000 -0.062 0.000 0.967 9 Q CA 0.434 56.208 55.803 -0.048 0.000 0.926 9 Q CB -0.144 28.564 28.738 -0.050 0.000 0.992 9 Q HN 0.621 nan 8.270 nan 0.000 0.506 10 L N 2.580 123.759 121.223 -0.074 0.000 2.358 10 L HA 0.130 4.471 4.340 0.001 0.000 0.274 10 L C 0.710 177.539 176.870 -0.069 0.000 1.136 10 L CA -0.432 54.355 54.840 -0.089 0.000 0.970 10 L CB 0.103 42.093 42.059 -0.114 0.000 1.314 10 L HN 0.005 nan 8.230 nan 0.000 0.427 11 T N -1.506 113.011 114.554 -0.061 0.000 2.788 11 T HA 0.369 4.719 4.350 0.001 0.000 0.280 11 T C 1.492 176.164 174.700 -0.047 0.000 0.984 11 T CA -0.074 61.998 62.100 -0.047 0.000 0.972 11 T CB 1.721 70.565 68.868 -0.040 0.000 1.039 11 T HN 0.440 nan 8.240 nan 0.000 0.530 12 A N 1.269 124.069 122.820 -0.034 0.000 1.903 12 A HA -0.219 4.102 4.320 0.001 0.000 0.219 12 A C 1.845 179.411 177.584 -0.030 0.000 1.191 12 A CA 2.461 54.481 52.037 -0.028 0.000 0.638 12 A CB -1.482 17.507 19.000 -0.018 0.000 0.823 12 A HN 1.016 nan 8.150 nan 0.000 0.451 13 D N -0.599 119.780 120.400 -0.035 0.000 2.149 13 D HA -0.049 4.592 4.640 0.001 0.000 0.201 13 D C 1.553 177.819 176.300 -0.058 0.000 0.972 13 D CA 1.052 55.029 54.000 -0.039 0.000 0.835 13 D CB -0.505 40.269 40.800 -0.043 0.000 0.966 13 D HN 0.217 nan 8.370 nan 0.000 0.476 14 V N 0.749 120.619 119.914 -0.073 0.000 2.295 14 V HA -0.241 3.880 4.120 0.001 0.000 0.246 14 V C 2.279 178.304 176.094 -0.116 0.000 1.049 14 V CA 1.706 63.945 62.300 -0.102 0.000 1.024 14 V CB -0.523 31.237 31.823 -0.106 0.000 0.648 14 V HN 0.171 nan 8.190 nan 0.000 0.447 15 K N 0.034 120.376 120.400 -0.096 0.000 2.103 15 K HA -0.254 4.066 4.320 0.001 0.000 0.207 15 K C 2.250 178.818 176.600 -0.053 0.000 1.048 15 K CA 1.631 57.861 56.287 -0.094 0.000 0.930 15 K CB -0.204 32.256 32.500 -0.067 0.000 0.716 15 K HN 0.221 nan 8.250 nan 0.000 0.444 16 K N 1.339 121.727 120.400 -0.019 0.000 2.057 16 K HA -0.134 4.187 4.320 0.001 0.000 0.206 16 K C 1.495 178.143 176.600 0.080 0.000 1.050 16 K CA 1.703 58.008 56.287 0.031 0.000 0.935 16 K CB -0.062 32.458 32.500 0.034 0.000 0.715 16 K HN 0.032 nan 8.250 nan 0.000 0.439 17 D N 0.148 120.579 120.400 0.052 0.000 2.144 17 D HA -0.119 4.522 4.640 0.001 0.000 0.200 17 D C 1.853 178.281 176.300 0.214 0.000 0.978 17 D CA 0.898 54.993 54.000 0.159 0.000 0.833 17 D CB -0.054 40.696 40.800 -0.084 0.000 0.961 17 D HN 0.183 nan 8.370 nan 0.000 0.470 18 L N 0.357 121.557 121.223 -0.040 0.000 2.017 18 L HA -0.131 4.209 4.340 0.001 0.000 0.208 18 L C 2.608 179.506 176.870 0.046 0.000 1.073 18 L CA 1.196 55.900 54.840 -0.228 0.000 0.745 18 L CB -0.246 41.509 42.059 -0.506 0.000 0.894 18 L HN -0.047 nan 8.230 nan 0.000 0.432 19 R N -0.165 120.371 120.500 0.061 0.000 2.081 19 R HA -0.147 4.194 4.340 0.001 0.000 0.235 19 R C 1.929 178.346 176.300 0.196 0.000 1.131 19 R CA 1.499 57.687 56.100 0.146 0.000 0.960 19 R CB -0.400 29.956 30.300 0.094 0.000 0.856 19 R HN 0.372 nan 8.270 nan 0.000 0.436 20 D N 0.200 120.714 120.400 0.191 0.000 2.117 20 D HA -0.112 4.528 4.640 0.001 0.000 0.198 20 D C 2.063 178.414 176.300 0.084 0.000 0.982 20 D CA 1.833 55.949 54.000 0.193 0.000 0.828 20 D CB -0.191 40.785 40.800 0.294 0.000 0.967 20 D HN 0.219 nan 8.370 nan 0.000 0.464 21 S N -0.455 115.242 115.700 -0.006 0.000 2.406 21 S HA -0.124 4.347 4.470 0.001 0.000 0.228 21 S C 2.019 176.506 174.600 -0.189 0.000 1.020 21 S CA 0.160 58.021 58.200 -0.566 0.000 0.965 21 S CB -0.872 62.058 63.200 -0.450 0.000 0.798 21 S HN 0.486 nan 8.310 nan 0.000 0.488 22 W N 2.767 124.090 121.300 0.038 0.000 2.363 22 W HA -0.050 4.610 4.660 0.000 0.000 0.296 22 W C 2.111 178.613 176.519 -0.028 0.000 1.212 22 W CA 1.340 58.734 57.345 0.083 0.000 1.260 22 W CB -0.158 29.416 29.460 0.191 0.000 1.131 22 W HN 0.263 nan 8.180 nan 0.000 0.530 23 K N 0.773 121.149 120.400 -0.041 0.000 2.113 23 K HA -0.187 4.133 4.320 0.001 0.000 0.208 23 K C 1.680 178.150 176.600 -0.217 0.000 1.047 23 K CA 1.635 57.852 56.287 -0.116 0.000 0.928 23 K CB -0.587 31.919 32.500 0.010 0.000 0.716 23 K HN 0.163 nan 8.250 nan 0.000 0.446 24 V N 1.751 121.531 119.914 -0.224 0.000 2.300 24 V HA -0.182 3.938 4.120 0.001 0.000 0.241 24 V C 2.308 178.195 176.094 -0.346 0.000 1.034 24 V CA 1.559 63.734 62.300 -0.207 0.000 1.021 24 V CB -0.398 31.389 31.823 -0.060 0.000 0.662 24 V HN 0.389 nan 8.190 nan 0.000 0.458 25 I N -0.485 119.807 120.570 -0.463 0.000 2.676 25 I HA 0.057 4.227 4.170 0.001 0.000 0.259 25 I C 2.130 177.791 176.117 -0.759 0.000 1.194 25 I CA 1.688 62.686 61.300 -0.503 0.000 1.473 25 I CB -0.930 36.800 38.000 -0.450 0.000 1.096 25 I HN 0.240 nan 8.210 nan 0.000 0.443 26 G N 1.346 109.387 108.800 -1.264 0.000 2.598 26 G HA2 -0.155 3.806 3.960 0.001 0.000 0.215 26 G HA3 -0.155 3.806 3.960 0.001 0.000 0.215 26 G C 1.711 176.174 174.900 -0.728 0.000 1.131 26 G CA 0.718 44.874 45.100 -1.572 0.000 0.785 26 G HN 0.593 nan 8.290 nan 0.000 0.539 27 S N -0.614 114.787 115.700 -0.497 0.000 2.453 27 S HA -0.022 4.449 4.470 0.001 0.000 0.231 27 S C 0.718 175.181 174.600 -0.228 0.000 1.005 27 S CA 0.851 58.878 58.200 -0.288 0.000 0.949 27 S CB 0.229 63.306 63.200 -0.206 0.000 0.774 27 S HN 0.185 nan 8.310 nan 0.000 0.510 28 D N 0.647 120.895 120.400 -0.254 0.000 2.412 28 D HA 0.380 5.020 4.640 0.001 0.000 0.276 28 D C 0.542 176.723 176.300 -0.199 0.000 1.196 28 D CA -0.428 53.464 54.000 -0.181 0.000 0.905 28 D CB 0.834 41.550 40.800 -0.140 0.000 1.081 28 D HN 0.078 nan 8.370 nan 0.000 0.502 29 K N 1.425 121.710 120.400 -0.191 0.000 2.026 29 K HA -0.142 4.178 4.320 0.001 0.000 0.208 29 K C 1.733 178.276 176.600 -0.096 0.000 1.048 29 K CA 0.881 57.064 56.287 -0.173 0.000 0.929 29 K CB 0.310 32.699 32.500 -0.185 0.000 0.713 29 K HN 0.196 nan 8.250 nan 0.000 0.439 30 K N 0.454 120.821 120.400 -0.055 0.000 2.026 30 K HA -0.137 4.183 4.320 0.001 0.000 0.208 30 K C 2.185 178.756 176.600 -0.048 0.000 1.048 30 K CA 1.694 57.964 56.287 -0.029 0.000 0.929 30 K CB -0.306 32.188 32.500 -0.010 0.000 0.713 30 K HN 0.223 nan 8.250 nan 0.000 0.439 31 G N 0.823 109.583 108.800 -0.066 0.000 2.433 31 G HA2 -0.241 3.719 3.960 0.001 0.000 0.216 31 G HA3 -0.241 3.719 3.960 0.001 0.000 0.216 31 G C 1.310 176.157 174.900 -0.087 0.000 1.186 31 G CA 0.816 45.875 45.100 -0.069 0.000 0.779 31 G HN 0.293 nan 8.290 nan 0.000 0.543 32 N N 1.109 119.737 118.700 -0.119 0.000 2.270 32 N HA -0.044 4.696 4.740 0.001 0.000 0.181 32 N C 2.330 177.760 175.510 -0.134 0.000 1.016 32 N CA 1.116 54.081 53.050 -0.142 0.000 0.870 32 N CB -0.676 37.693 38.487 -0.196 0.000 0.979 32 N HN 0.310 nan 8.380 nan 0.000 0.431 33 G N 0.985 109.716 108.800 -0.115 0.000 2.421 33 G HA2 -0.182 3.778 3.960 0.001 0.000 0.216 33 G HA3 -0.182 3.778 3.960 0.001 0.000 0.216 33 G C 1.665 176.513 174.900 -0.088 0.000 1.171 33 G CA 0.781 45.822 45.100 -0.099 0.000 0.775 33 G HN 0.188 nan 8.290 nan 0.000 0.543 34 V N 1.518 121.395 119.914 -0.062 0.000 2.427 34 V HA -0.078 4.042 4.120 0.001 0.000 0.248 34 V C 3.305 179.354 176.094 -0.075 0.000 1.051 34 V CA 1.834 64.108 62.300 -0.044 0.000 1.048 34 V CB -0.742 31.070 31.823 -0.018 0.000 0.666 34 V HN 0.486 nan 8.190 nan 0.000 0.456 35 A N -0.017 122.751 122.820 -0.086 0.000 1.883 35 A HA -0.193 4.128 4.320 0.001 0.000 0.217 35 A C 2.229 179.733 177.584 -0.134 0.000 1.186 35 A CA 1.919 53.898 52.037 -0.097 0.000 0.624 35 A CB -0.581 18.362 19.000 -0.096 0.000 0.822 35 A HN 0.488 nan 8.150 nan 0.000 0.444 36 L N -1.181 119.948 121.223 -0.157 0.000 2.012 36 L HA -0.252 4.088 4.340 0.001 0.000 0.210 36 L C 2.902 179.608 176.870 -0.274 0.000 1.073 36 L CA 1.437 56.160 54.840 -0.196 0.000 0.748 36 L CB -0.478 41.466 42.059 -0.192 0.000 0.891 36 L HN 0.351 nan 8.230 nan 0.000 0.431 37 M N -0.556 118.864 119.600 -0.300 0.000 2.099 37 M HA -0.132 4.349 4.480 0.001 0.000 0.262 37 M C 2.601 178.495 176.300 -0.677 0.000 1.067 37 M CA 2.341 57.309 55.300 -0.554 0.000 1.124 37 M CB -1.624 30.770 32.600 -0.342 0.000 1.353 37 M HN 0.441 nan 8.290 nan 0.000 0.410 38 T N -2.637 111.757 114.554 -0.265 0.000 2.867 38 T HA -0.087 4.264 4.350 0.001 0.000 0.268 38 T C 1.771 176.398 174.700 -0.122 0.000 1.057 38 T CA 1.869 63.918 62.100 -0.084 0.000 1.136 38 T CB -0.930 67.938 68.868 -0.002 0.000 0.874 38 T HN 0.285 nan 8.240 nan 0.000 0.466 39 T N 2.264 116.720 114.554 -0.163 0.000 2.821 39 T HA 0.053 4.404 4.350 0.001 0.000 0.267 39 T C 1.780 176.386 174.700 -0.157 0.000 1.046 39 T CA 1.101 63.126 62.100 -0.126 0.000 1.139 39 T CB -0.508 68.288 68.868 -0.119 0.000 0.871 39 T HN 0.243 nan 8.240 nan 0.000 0.454 40 L N 0.668 121.711 121.223 -0.299 0.000 2.012 40 L HA -0.020 4.320 4.340 0.001 0.000 0.210 40 L C 1.875 178.635 176.870 -0.184 0.000 1.073 40 L CA 1.860 56.517 54.840 -0.305 0.000 0.748 40 L CB -0.811 40.943 42.059 -0.508 0.000 0.891 40 L HN 0.131 nan 8.230 nan 0.000 0.431 41 F N -0.053 119.849 119.950 -0.080 0.000 2.186 41 F HA 0.002 4.529 4.527 0.000 0.000 0.299 41 F C 2.534 178.315 175.800 -0.032 0.000 1.090 41 F CA 0.750 58.714 58.000 -0.060 0.000 1.307 41 F CB -1.660 37.285 39.000 -0.091 0.000 1.019 41 F HN 0.201 nan 8.300 nan 0.000 0.489 42 A N -0.102 122.794 122.820 0.127 0.000 1.897 42 A HA -0.122 4.198 4.320 0.001 0.000 0.215 42 A C 1.831 179.443 177.584 0.047 0.000 1.181 42 A CA 1.879 53.958 52.037 0.071 0.000 0.620 42 A CB -0.637 18.383 19.000 0.033 0.000 0.821 42 A HN 0.236 nan 8.150 nan 0.000 0.443 43 D N -0.574 119.842 120.400 0.026 0.000 2.305 43 D HA 0.033 4.674 4.640 0.001 0.000 0.206 43 D C -0.226 176.097 176.300 0.038 0.000 0.974 43 D CA 0.704 54.716 54.000 0.020 0.000 0.871 43 D CB -0.158 40.641 40.800 -0.002 0.000 0.947 43 D HN 0.477 nan 8.370 nan 0.000 0.516 44 N N 0.339 119.076 118.700 0.063 0.000 2.765 44 N HA 0.138 4.878 4.740 0.001 0.000 0.277 44 N C 0.533 176.125 175.510 0.137 0.000 1.750 44 N CA -0.097 53.007 53.050 0.089 0.000 0.827 44 N CB 1.159 39.699 38.487 0.088 0.000 1.200 44 N HN -0.108 nan 8.380 nan 0.000 0.494 45 Q N 0.648 120.513 119.800 0.107 0.000 2.181 45 Q HA -0.217 4.123 4.340 0.001 0.000 0.205 45 Q C 1.628 177.681 176.000 0.089 0.000 0.980 45 Q CA 1.157 57.021 55.803 0.100 0.000 0.862 45 Q CB 0.095 28.867 28.738 0.056 0.000 0.905 45 Q HN 0.600 nan 8.270 nan 0.000 0.429 46 E N 0.429 120.677 120.200 0.080 0.000 2.401 46 E HA -0.159 4.192 4.350 0.001 0.000 0.199 46 E C 1.440 178.085 176.600 0.076 0.000 1.023 46 E CA 1.635 58.066 56.400 0.052 0.000 0.859 46 E CB -0.281 29.448 29.700 0.048 0.000 0.780 46 E HN 0.411 nan 8.360 nan 0.000 0.523 47 T N -1.712 112.964 114.554 0.203 0.000 3.065 47 T HA 0.183 4.533 4.350 0.001 0.000 0.252 47 T C 2.085 177.048 174.700 0.439 0.000 1.099 47 T CA 0.039 62.364 62.100 0.375 0.000 1.063 47 T CB -0.412 68.767 68.868 0.519 0.000 0.948 47 T HN 0.111 nan 8.240 nan 0.000 0.506 48 I N 1.999 122.721 120.570 0.253 0.000 2.264 48 I HA -0.071 4.099 4.170 0.001 0.000 0.248 48 I C 2.954 179.118 176.117 0.079 0.000 1.111 48 I CA 1.341 62.683 61.300 0.070 0.000 1.382 48 I CB -0.824 37.088 38.000 -0.147 0.000 1.060 48 I HN 0.444 nan 8.210 nan 0.000 0.418 49 G N 0.265 109.053 108.800 -0.021 0.000 2.469 49 G HA2 -0.288 3.672 3.960 0.001 0.000 0.220 49 G HA3 -0.288 3.672 3.960 0.001 0.000 0.220 49 G C 1.385 176.243 174.900 -0.069 0.000 1.136 49 G CA 0.735 45.776 45.100 -0.098 0.000 0.759 49 G HN 0.316 nan 8.290 nan 0.000 0.562 50 Y N -0.493 119.823 120.300 0.026 0.000 2.403 50 Y HA 0.105 4.655 4.550 0.001 0.000 0.291 50 Y C 1.409 177.129 175.900 -0.301 0.000 1.143 50 Y CA 0.200 58.202 58.100 -0.163 0.000 1.257 50 Y CB -0.257 38.022 38.460 -0.301 0.000 0.984 50 Y HN 0.210 nan 8.280 nan 0.000 0.550 51 F N -0.889 119.129 119.950 0.114 0.000 2.819 51 F HA 0.247 4.774 4.527 0.000 0.000 0.294 51 F C 1.620 177.382 175.800 -0.063 0.000 1.166 51 F CA -0.465 57.541 58.000 0.011 0.000 1.374 51 F CB 0.124 39.115 39.000 -0.014 0.000 0.956 51 F HN -0.280 nan 8.300 nan 0.000 0.509 52 K N 1.044 121.485 120.400 0.069 0.000 2.211 52 K HA -0.150 4.170 4.320 0.001 0.000 0.204 52 K C 2.244 178.855 176.600 0.019 0.000 1.047 52 K CA 1.105 57.403 56.287 0.019 0.000 0.935 52 K CB -0.173 32.326 32.500 -0.001 0.000 0.728 52 K HN 0.181 nan 8.250 nan 0.000 0.452 53 R N 0.060 120.578 120.500 0.029 0.000 2.152 53 R HA -0.062 4.279 4.340 0.001 0.000 0.232 53 R C 1.476 177.796 176.300 0.032 0.000 1.117 53 R CA 1.174 57.290 56.100 0.027 0.000 0.981 53 R CB -0.159 30.159 30.300 0.030 0.000 0.870 53 R HN 0.214 nan 8.270 nan 0.000 0.451 54 L N -0.027 121.222 121.223 0.043 0.000 2.610 54 L HA 0.144 4.484 4.340 0.001 0.000 0.232 54 L C 1.389 178.259 176.870 -0.000 0.000 1.149 54 L CA 0.378 55.236 54.840 0.030 0.000 0.872 54 L CB -0.501 41.578 42.059 0.033 0.000 0.992 54 L HN 0.504 nan 8.230 nan 0.000 0.447 55 G N 0.950 109.742 108.800 -0.013 0.000 2.509 55 G HA2 -0.355 3.605 3.960 0.001 0.000 0.259 55 G HA3 -0.355 3.605 3.960 0.001 0.000 0.259 55 G C -0.289 174.577 174.900 -0.057 0.000 1.169 55 G CA 0.123 45.207 45.100 -0.026 0.000 0.953 55 G HN 0.327 nan 8.290 nan 0.000 0.563 56 D N 1.238 121.608 120.400 -0.051 0.000 2.402 56 D HA 0.395 5.036 4.640 0.001 0.000 0.235 56 D C 1.933 178.185 176.300 -0.079 0.000 1.226 56 D CA 0.555 54.513 54.000 -0.069 0.000 0.918 56 D CB 0.666 41.440 40.800 -0.044 0.000 1.043 56 D HN 1.120 nan 8.370 nan 0.000 0.506 57 V N 1.500 121.322 119.914 -0.153 0.000 3.078 57 V HA -0.135 3.985 4.120 0.001 0.000 0.265 57 V C 1.781 177.839 176.094 -0.059 0.000 1.122 57 V CA 1.250 63.455 62.300 -0.158 0.000 1.141 57 V CB -0.662 30.850 31.823 -0.517 0.000 0.735 57 V HN 0.343 nan 8.190 nan 0.000 0.498 58 S N 0.654 116.317 115.700 -0.061 0.000 2.419 58 S HA -0.227 4.243 4.470 0.001 0.000 0.233 58 S C 1.892 176.492 174.600 0.001 0.000 1.016 58 S CA 1.821 60.012 58.200 -0.016 0.000 0.974 58 S CB -0.443 62.742 63.200 -0.025 0.000 0.786 58 S HN 0.784 nan 8.310 nan 0.000 0.492 59 Q N 0.747 120.544 119.800 -0.005 0.000 2.364 59 Q HA 0.134 4.475 4.340 0.001 0.000 0.207 59 Q C 1.732 177.741 176.000 0.014 0.000 0.970 59 Q CA 0.411 56.216 55.803 0.003 0.000 0.888 59 Q CB -0.398 28.340 28.738 -0.001 0.000 0.951 59 Q HN 0.601 nan 8.270 nan 0.000 0.469 60 G N 1.378 110.195 108.800 0.029 0.000 2.583 60 G HA2 -0.460 3.501 3.960 0.001 0.000 0.292 60 G HA3 -0.460 3.501 3.960 0.001 0.000 0.292 60 G C 0.599 175.518 174.900 0.031 0.000 1.203 60 G CA 0.480 45.602 45.100 0.037 0.000 0.987 60 G HN 0.316 nan 8.290 nan 0.000 0.554 61 M N 1.217 120.829 119.600 0.020 0.000 2.192 61 M HA 0.053 4.533 4.480 0.001 0.000 0.259 61 M C 2.712 179.023 176.300 0.017 0.000 1.071 61 M CA 2.989 58.299 55.300 0.016 0.000 1.082 61 M CB -0.798 31.805 32.600 0.005 0.000 1.373 61 M HN 1.353 nan 8.290 nan 0.000 0.408 62 A N -0.418 122.411 122.820 0.014 0.000 2.014 62 A HA -0.060 4.260 4.320 0.001 0.000 0.218 62 A C 1.262 178.856 177.584 0.016 0.000 1.163 62 A CA 0.911 52.955 52.037 0.012 0.000 0.652 62 A CB -0.822 18.183 19.000 0.008 0.000 0.808 62 A HN 0.592 nan 8.150 nan 0.000 0.449 63 N N 0.878 119.590 118.700 0.020 0.000 2.401 63 N HA 0.040 4.781 4.740 0.001 0.000 0.255 63 N C -0.461 175.069 175.510 0.034 0.000 1.110 63 N CA -0.126 52.937 53.050 0.023 0.000 0.949 63 N CB 0.642 39.142 38.487 0.021 0.000 1.110 63 N HN 0.147 nan 8.380 nan 0.000 0.490 64 D N 3.497 123.916 120.400 0.031 0.000 2.144 64 D HA -0.134 4.507 4.640 0.001 0.000 0.199 64 D C 1.157 177.489 176.300 0.054 0.000 0.984 64 D CA 1.336 55.358 54.000 0.038 0.000 0.834 64 D CB 0.418 41.236 40.800 0.030 0.000 0.955 64 D HN 0.622 nan 8.370 nan 0.000 0.465 65 K N 0.027 120.460 120.400 0.056 0.000 2.103 65 K HA -0.073 4.248 4.320 0.001 0.000 0.204 65 K C 2.037 178.706 176.600 0.115 0.000 1.052 65 K CA 0.268 56.601 56.287 0.077 0.000 0.945 65 K CB -0.092 32.444 32.500 0.061 0.000 0.722 65 K HN 0.034 nan 8.250 nan 0.000 0.443 66 L N 1.605 122.887 121.223 0.099 0.000 2.056 66 L HA -0.106 4.234 4.340 0.001 0.000 0.207 66 L C 2.314 179.274 176.870 0.150 0.000 1.078 66 L CA 1.574 56.496 54.840 0.137 0.000 0.749 66 L CB -0.363 41.758 42.059 0.104 0.000 0.901 66 L HN 0.009 nan 8.230 nan 0.000 0.433 67 R N -0.799 119.760 120.500 0.097 0.000 2.081 67 R HA -0.110 4.230 4.340 0.001 0.000 0.235 67 R C 2.195 178.546 176.300 0.086 0.000 1.131 67 R CA 1.346 57.492 56.100 0.076 0.000 0.960 67 R CB -0.768 29.563 30.300 0.051 0.000 0.856 67 R HN 0.546 nan 8.270 nan 0.000 0.436 68 G N -0.531 108.326 108.800 0.096 0.000 2.446 68 G HA2 -0.367 3.593 3.960 0.001 0.000 0.217 68 G HA3 -0.367 3.593 3.960 0.001 0.000 0.217 68 G C 1.229 176.201 174.900 0.119 0.000 1.168 68 G CA 1.422 46.578 45.100 0.095 0.000 0.771 68 G HN 0.521 nan 8.290 nan 0.000 0.551 69 H N 0.961 120.079 119.070 0.079 0.000 2.319 69 H HA -0.055 4.501 4.556 0.001 0.000 0.299 69 H C 2.743 178.120 175.328 0.081 0.000 1.092 69 H CA 2.193 58.300 56.048 0.098 0.000 1.302 69 H CB -0.201 29.641 29.762 0.133 0.000 1.373 69 H HN 0.291 nan 8.280 nan 0.000 0.497 70 S N -0.119 115.583 115.700 0.003 0.000 2.368 70 S HA -0.102 4.369 4.470 0.001 0.000 0.225 70 S C 2.316 176.882 174.600 -0.057 0.000 1.030 70 S CA 1.314 59.474 58.200 -0.068 0.000 0.999 70 S CB -0.222 62.988 63.200 0.016 0.000 0.844 70 S HN 0.404 nan 8.310 nan 0.000 0.459 71 I N 1.126 121.707 120.570 0.019 0.000 2.179 71 I HA -0.149 4.021 4.170 0.001 0.000 0.242 71 I C 2.182 178.406 176.117 0.177 0.000 1.088 71 I CA 0.943 62.302 61.300 0.098 0.000 1.357 71 I CB -0.506 37.576 38.000 0.136 0.000 1.051 71 I HN 0.142 nan 8.210 nan 0.000 0.409 72 V N 1.008 120.979 119.914 0.096 0.000 2.343 72 V HA -0.292 3.828 4.120 0.001 0.000 0.247 72 V C 2.395 178.488 176.094 -0.001 0.000 1.051 72 V CA 1.788 64.144 62.300 0.095 0.000 1.036 72 V CB -0.499 31.344 31.823 0.033 0.000 0.654 72 V HN 0.425 nan 8.190 nan 0.000 0.451 73 L N -0.817 120.313 121.223 -0.155 0.000 2.042 73 L HA -0.217 4.124 4.340 0.001 0.000 0.210 73 L C 2.461 179.231 176.870 -0.166 0.000 1.076 73 L CA 1.771 56.476 54.840 -0.224 0.000 0.749 73 L CB -0.212 41.675 42.059 -0.288 0.000 0.893 73 L HN 0.227 nan 8.230 nan 0.000 0.432 74 M N -1.470 118.083 119.600 -0.079 0.000 2.296 74 M HA -0.195 4.285 4.480 0.001 0.000 0.265 74 M C 2.153 178.399 176.300 -0.091 0.000 1.064 74 M CA 1.573 56.856 55.300 -0.027 0.000 1.109 74 M CB -1.123 31.451 32.600 -0.043 0.000 1.396 74 M HN 0.297 nan 8.290 nan 0.000 0.430 75 Y N 0.300 120.586 120.300 -0.023 0.000 2.373 75 Y HA -0.021 4.530 4.550 0.001 0.000 0.293 75 Y C 2.520 178.318 175.900 -0.171 0.000 1.129 75 Y CA 1.144 59.227 58.100 -0.028 0.000 1.226 75 Y CB -0.662 37.797 38.460 -0.001 0.000 1.000 75 Y HN 0.260 nan 8.280 nan 0.000 0.549 76 A N 0.042 122.717 122.820 -0.242 0.000 1.898 76 A HA -0.137 4.183 4.320 0.001 0.000 0.216 76 A C 2.173 179.193 177.584 -0.939 0.000 1.181 76 A CA 1.402 53.011 52.037 -0.712 0.000 0.620 76 A CB -0.941 17.334 19.000 -1.209 0.000 0.819 76 A HN 0.453 nan 8.150 nan 0.000 0.442 77 L N -1.037 119.790 121.223 -0.660 0.000 2.056 77 L HA -0.223 4.117 4.340 0.001 0.000 0.207 77 L C 2.849 179.272 176.870 -0.745 0.000 1.078 77 L CA 1.691 56.158 54.840 -0.620 0.000 0.749 77 L CB -0.579 41.205 42.059 -0.458 0.000 0.901 77 L HN 0.487 nan 8.230 nan 0.000 0.433 78 Q N 0.881 120.336 119.800 -0.575 0.000 2.112 78 Q HA -0.260 4.080 4.340 0.001 0.000 0.206 78 Q C 1.970 177.845 176.000 -0.210 0.000 0.987 78 Q CA 2.065 57.667 55.803 -0.336 0.000 0.858 78 Q CB -0.335 28.421 28.738 0.031 0.000 0.905 78 Q HN 0.344 nan 8.270 nan 0.000 0.420 79 N N -0.666 117.938 118.700 -0.160 0.000 2.084 79 N HA -0.146 4.595 4.740 0.001 0.000 0.190 79 N C 1.370 176.901 175.510 0.035 0.000 1.030 79 N CA 1.501 54.531 53.050 -0.033 0.000 0.849 79 N CB -0.387 38.107 38.487 0.012 0.000 1.012 79 N HN 0.258 nan 8.380 nan 0.000 0.423 80 F N 1.341 121.239 119.950 -0.088 0.000 2.126 80 F HA -0.105 4.422 4.527 0.000 0.000 0.299 80 F C 2.323 178.009 175.800 -0.189 0.000 1.096 80 F CA 0.394 58.322 58.000 -0.119 0.000 1.255 80 F CB -0.885 38.029 39.000 -0.143 0.000 0.997 80 F HN 0.054 nan 8.300 nan 0.000 0.479 81 I N 0.116 120.614 120.570 -0.120 0.000 2.226 81 I HA -0.245 3.925 4.170 0.001 0.000 0.245 81 I C 1.863 177.934 176.117 -0.076 0.000 1.100 81 I CA 1.430 62.612 61.300 -0.196 0.000 1.374 81 I CB -1.264 36.484 38.000 -0.420 0.000 1.057 81 I HN 0.086 nan 8.210 nan 0.000 0.413 82 D N 0.405 120.783 120.400 -0.037 0.000 2.264 82 D HA -0.126 4.514 4.640 0.001 0.000 0.208 82 D C 1.935 178.249 176.300 0.023 0.000 0.966 82 D CA 0.734 54.742 54.000 0.013 0.000 0.864 82 D CB -0.018 40.806 40.800 0.039 0.000 0.933 82 D HN 0.328 nan 8.370 nan 0.000 0.499 83 Q N -0.171 119.649 119.800 0.033 0.000 2.360 83 Q HA 0.175 4.515 4.340 0.001 0.000 0.202 83 Q C 2.194 178.195 176.000 0.001 0.000 0.915 83 Q CA -0.115 55.708 55.803 0.033 0.000 0.943 83 Q CB 0.188 28.967 28.738 0.068 0.000 1.064 83 Q HN 0.372 nan 8.270 nan 0.000 0.511 84 L N 0.628 121.837 121.223 -0.022 0.000 2.127 84 L HA -0.213 4.127 4.340 0.001 0.000 0.211 84 L C 1.410 178.261 176.870 -0.031 0.000 1.089 84 L CA 1.094 55.906 54.840 -0.048 0.000 0.757 84 L CB -0.315 41.702 42.059 -0.070 0.000 0.899 84 L HN 0.138 nan 8.230 nan 0.000 0.434 85 D N -0.209 120.183 120.400 -0.013 0.000 2.178 85 D HA -0.125 4.516 4.640 0.001 0.000 0.201 85 D C 0.929 177.227 176.300 -0.003 0.000 0.980 85 D CA 1.063 55.059 54.000 -0.006 0.000 0.842 85 D CB -0.149 40.653 40.800 0.004 0.000 0.948 85 D HN 0.193 nan 8.370 nan 0.000 0.472 86 N N -0.277 118.423 118.700 -0.000 0.000 2.573 86 N HA 0.138 4.878 4.740 0.001 0.000 0.262 86 N C -2.291 173.221 175.510 0.004 0.000 1.029 86 N CA -1.837 51.217 53.050 0.006 0.000 0.882 86 N CB 2.180 40.675 38.487 0.014 0.000 1.204 86 N HN -0.298 nan 8.380 nan 0.000 0.519 87 P HA -0.062 nan 4.420 nan 0.000 0.219 87 P C 0.454 177.767 177.300 0.022 0.000 1.146 87 P CA 1.008 64.107 63.100 -0.001 0.000 0.808 87 P CB 0.498 32.211 31.700 0.020 0.000 0.779 88 D N -0.823 119.611 120.400 0.058 0.000 2.144 88 D HA -0.120 4.520 4.640 0.001 0.000 0.200 88 D C 1.352 177.677 176.300 0.042 0.000 0.978 88 D CA 1.087 55.139 54.000 0.086 0.000 0.833 88 D CB -0.455 40.393 40.800 0.079 0.000 0.961 88 D HN 0.194 nan 8.370 nan 0.000 0.470 89 D N 0.320 120.736 120.400 0.026 0.000 2.162 89 D HA -0.066 4.574 4.640 0.001 0.000 0.203 89 D C 2.189 178.501 176.300 0.020 0.000 0.967 89 D CA 0.084 54.098 54.000 0.024 0.000 0.840 89 D CB -0.205 40.612 40.800 0.029 0.000 0.972 89 D HN 0.108 nan 8.370 nan 0.000 0.482 90 L N 0.788 122.011 121.223 -0.000 0.000 2.046 90 L HA -0.136 4.205 4.340 0.001 0.000 0.208 90 L C 2.116 178.940 176.870 -0.077 0.000 1.077 90 L CA 1.360 56.187 54.840 -0.022 0.000 0.747 90 L CB -0.393 41.620 42.059 -0.077 0.000 0.896 90 L HN -0.144 nan 8.230 nan 0.000 0.432 91 V N -0.387 119.452 119.914 -0.125 0.000 2.427 91 V HA -0.306 3.814 4.120 0.001 0.000 0.248 91 V C 2.810 178.833 176.094 -0.119 0.000 1.051 91 V CA 1.564 63.734 62.300 -0.216 0.000 1.048 91 V CB -0.812 30.759 31.823 -0.420 0.000 0.666 91 V HN 0.860 nan 8.190 nan 0.000 0.456 92 C N 0.258 119.530 119.300 -0.046 0.000 2.450 92 C HA -0.010 4.450 4.460 0.001 0.000 0.279 92 C C 2.637 177.614 174.990 -0.022 0.000 1.335 92 C CA 0.607 59.610 59.018 -0.026 0.000 1.749 92 C CB -1.468 26.269 27.740 -0.005 0.000 1.963 92 C HN 0.482 nan 8.230 nan 0.000 0.501 93 V N 0.380 120.310 119.914 0.027 0.000 2.488 93 V HA -0.020 4.100 4.120 0.001 0.000 0.246 93 V C 2.395 178.614 176.094 0.208 0.000 1.046 93 V CA 1.938 64.285 62.300 0.079 0.000 1.053 93 V CB -1.372 30.586 31.823 0.226 0.000 0.679 93 V HN 0.395 nan 8.190 nan 0.000 0.458 94 V N 0.988 121.005 119.914 0.171 0.000 2.287 94 V HA -0.274 3.847 4.120 0.001 0.000 0.248 94 V C 2.841 178.970 176.094 0.058 0.000 1.053 94 V CA 2.721 65.079 62.300 0.097 0.000 1.027 94 V CB -0.808 30.887 31.823 -0.212 0.000 0.646 94 V HN 0.626 nan 8.190 nan 0.000 0.447 95 E N -0.442 119.739 120.200 -0.031 0.000 2.153 95 E HA -0.240 4.111 4.350 0.001 0.000 0.194 95 E C 2.327 178.911 176.600 -0.027 0.000 0.988 95 E CA 0.936 57.311 56.400 -0.040 0.000 0.811 95 E CB -0.144 29.521 29.700 -0.059 0.000 0.746 95 E HN 0.367 nan 8.360 nan 0.000 0.466 96 K N 0.693 121.046 120.400 -0.080 0.000 2.002 96 K HA -0.142 4.178 4.320 0.001 0.000 0.209 96 K C 1.828 178.345 176.600 -0.138 0.000 1.048 96 K CA 1.258 57.437 56.287 -0.181 0.000 0.930 96 K CB -0.221 32.062 32.500 -0.361 0.000 0.714 96 K HN 0.070 nan 8.250 nan 0.000 0.438 97 F N 1.115 121.152 119.950 0.145 0.000 2.293 97 F HA -0.035 4.493 4.527 0.001 0.000 0.300 97 F C 2.439 178.400 175.800 0.269 0.000 1.086 97 F CA 0.861 58.999 58.000 0.230 0.000 1.375 97 F CB -0.819 38.378 39.000 0.328 0.000 1.045 97 F HN 0.115 nan 8.300 nan 0.000 0.516 98 A N -0.088 122.887 122.820 0.258 0.000 1.902 98 A HA -0.128 4.192 4.320 0.001 0.000 0.217 98 A C 2.402 180.064 177.584 0.130 0.000 1.181 98 A CA 1.900 54.005 52.037 0.113 0.000 0.623 98 A CB -1.194 17.791 19.000 -0.024 0.000 0.818 98 A HN 0.163 nan 8.150 nan 0.000 0.443 99 V N 0.785 120.748 119.914 0.080 0.000 2.407 99 V HA -0.307 3.813 4.120 0.001 0.000 0.248 99 V C 2.107 178.231 176.094 0.049 0.000 1.055 99 V CA 2.283 64.609 62.300 0.042 0.000 1.049 99 V CB -1.252 30.575 31.823 0.006 0.000 0.662 99 V HN 0.661 nan 8.190 nan 0.000 0.455 100 N N -0.584 118.161 118.700 0.076 0.000 2.205 100 N HA -0.196 4.545 4.740 0.001 0.000 0.186 100 N C 1.683 177.097 175.510 -0.159 0.000 1.015 100 N CA 1.525 54.566 53.050 -0.015 0.000 0.862 100 N CB -0.187 38.315 38.487 0.026 0.000 0.986 100 N HN 0.645 nan 8.380 nan 0.000 0.429 101 H N -0.474 118.646 119.070 0.083 0.000 2.486 101 H HA 0.224 4.780 4.556 0.001 0.000 0.287 101 H C 1.779 177.101 175.328 -0.009 0.000 1.010 101 H CA 0.334 56.411 56.048 0.048 0.000 1.324 101 H CB 0.226 30.057 29.762 0.115 0.000 1.446 101 H HN 0.119 nan 8.280 nan 0.000 0.537 102 I N 0.691 121.316 120.570 0.090 0.000 2.226 102 I HA -0.261 3.909 4.170 0.001 0.000 0.245 102 I C 2.251 178.374 176.117 0.011 0.000 1.100 102 I CA 1.801 63.122 61.300 0.035 0.000 1.374 102 I CB -0.274 37.739 38.000 0.022 0.000 1.057 102 I HN 0.434 nan 8.210 nan 0.000 0.413 103 T N -1.705 112.848 114.554 -0.002 0.000 2.915 103 T HA -0.135 4.216 4.350 0.001 0.000 0.269 103 T C 1.797 176.483 174.700 -0.022 0.000 1.071 103 T CA 0.781 62.874 62.100 -0.011 0.000 1.132 103 T CB -0.249 68.609 68.868 -0.016 0.000 0.878 103 T HN 0.092 nan 8.240 nan 0.000 0.479 104 R N 0.849 121.319 120.500 -0.051 0.000 2.320 104 R HA 0.284 4.624 4.340 0.001 0.000 0.211 104 R C 0.386 176.641 176.300 -0.075 0.000 0.931 104 R CA -0.140 55.912 56.100 -0.080 0.000 1.071 104 R CB -0.284 29.912 30.300 -0.174 0.000 1.025 104 R HN 0.184 nan 8.270 nan 0.000 0.495 105 K N 0.362 120.744 120.400 -0.030 0.000 3.117 105 K HA -0.168 4.152 4.320 0.001 0.000 0.269 105 K C -0.706 175.859 176.600 -0.058 0.000 1.098 105 K CA 0.609 56.896 56.287 0.001 0.000 0.785 105 K CB -1.353 31.192 32.500 0.075 0.000 1.242 105 K HN 0.143 nan 8.250 nan 0.000 0.491 106 I N 1.558 122.070 120.570 -0.096 0.000 2.304 106 I HA 0.075 4.245 4.170 0.001 0.000 0.291 106 I C 1.449 177.578 176.117 0.019 0.000 1.018 106 I CA -0.302 60.932 61.300 -0.109 0.000 1.260 106 I CB 1.090 39.082 38.000 -0.013 0.000 1.390 106 I HN 0.163 nan 8.210 nan 0.000 0.475 107 S N 4.931 120.656 115.700 0.041 0.000 2.645 107 S HA 0.491 4.962 4.470 0.001 0.000 0.266 107 S C 1.306 175.948 174.600 0.071 0.000 1.258 107 S CA -0.060 58.171 58.200 0.052 0.000 0.990 107 S CB 1.551 64.789 63.200 0.064 0.000 0.967 107 S HN 0.677 nan 8.310 nan 0.000 0.556 108 A N 1.300 124.142 122.820 0.037 0.000 1.902 108 A HA 0.131 4.451 4.320 0.001 0.000 0.217 108 A C 2.388 180.033 177.584 0.102 0.000 1.181 108 A CA 1.854 53.914 52.037 0.038 0.000 0.623 108 A CB -1.722 17.276 19.000 -0.002 0.000 0.818 108 A HN 1.329 nan 8.150 nan 0.000 0.443 109 A N -0.357 122.514 122.820 0.085 0.000 1.877 109 A HA -0.179 4.141 4.320 0.001 0.000 0.216 109 A C 1.970 179.624 177.584 0.115 0.000 1.186 109 A CA 1.617 53.708 52.037 0.090 0.000 0.620 109 A CB -0.501 18.543 19.000 0.074 0.000 0.822 109 A HN 0.602 nan 8.150 nan 0.000 0.443 110 E N -1.656 118.622 120.200 0.130 0.000 2.152 110 E HA -0.123 4.228 4.350 0.001 0.000 0.192 110 E C 1.699 178.387 176.600 0.146 0.000 0.983 110 E CA 0.802 57.288 56.400 0.142 0.000 0.818 110 E CB -0.195 29.596 29.700 0.151 0.000 0.758 110 E HN 0.706 nan 8.360 nan 0.000 0.467 111 F N 1.185 121.137 119.950 0.005 0.000 2.234 111 F HA -0.046 4.481 4.527 0.000 0.000 0.299 111 F C 2.182 177.981 175.800 -0.002 0.000 1.087 111 F CA 1.463 59.450 58.000 -0.022 0.000 1.340 111 F CB -0.228 38.727 39.000 -0.076 0.000 1.031 111 F HN -0.050 nan 8.300 nan 0.000 0.500 112 G N 0.004 108.924 108.800 0.199 0.000 2.498 112 G HA2 -0.263 3.697 3.960 0.001 0.000 0.219 112 G HA3 -0.263 3.697 3.960 0.001 0.000 0.219 112 G C 1.630 176.550 174.900 0.033 0.000 1.119 112 G CA 0.537 45.707 45.100 0.118 0.000 0.766 112 G HN 0.333 nan 8.290 nan 0.000 0.552 113 K N -0.511 119.900 120.400 0.017 0.000 2.442 113 K HA 0.027 4.348 4.320 0.001 0.000 0.198 113 K C 1.957 178.523 176.600 -0.057 0.000 1.044 113 K CA 0.192 56.480 56.287 0.001 0.000 0.948 113 K CB -0.052 32.471 32.500 0.039 0.000 0.762 113 K HN 0.320 nan 8.250 nan 0.000 0.472 114 I N 1.740 122.230 120.570 -0.132 0.000 2.830 114 I HA -0.181 3.989 4.170 0.001 0.000 0.263 114 I C 1.017 177.075 176.117 -0.099 0.000 1.230 114 I CA 1.160 62.357 61.300 -0.171 0.000 1.480 114 I CB -0.228 37.581 38.000 -0.319 0.000 1.095 114 I HN 0.137 nan 8.210 nan 0.000 0.455 115 N N -0.077 118.598 118.700 -0.041 0.000 2.223 115 N HA -0.122 4.618 4.740 0.001 0.000 0.185 115 N C 1.935 177.440 175.510 -0.009 0.000 1.016 115 N CA 1.055 54.105 53.050 0.001 0.000 0.863 115 N CB -0.348 38.162 38.487 0.038 0.000 0.983 115 N HN 0.487 nan 8.380 nan 0.000 0.429 116 G N 1.688 110.477 108.800 -0.020 0.000 2.453 116 G HA2 -0.147 3.813 3.960 0.001 0.000 0.215 116 G HA3 -0.147 3.813 3.960 0.001 0.000 0.215 116 G C -0.779 174.094 174.900 -0.046 0.000 1.201 116 G CA 0.561 45.648 45.100 -0.021 0.000 0.784 116 G HN 0.229 nan 8.290 nan 0.000 0.545 117 P HA -0.145 nan 4.420 nan 0.000 0.217 117 P C 1.950 179.179 177.300 -0.119 0.000 1.162 117 P CA 1.061 64.096 63.100 -0.110 0.000 0.901 117 P CB -0.114 31.494 31.700 -0.152 0.000 0.793 118 I N -0.863 119.633 120.570 -0.125 0.000 2.179 118 I HA -0.274 3.896 4.170 0.001 0.000 0.242 118 I C 2.506 178.551 176.117 -0.120 0.000 1.088 118 I CA 1.562 62.760 61.300 -0.169 0.000 1.357 118 I CB -0.469 37.438 38.000 -0.154 0.000 1.051 118 I HN -0.047 nan 8.210 nan 0.000 0.409 119 K N 1.404 121.778 120.400 -0.043 0.000 2.057 119 K HA -0.200 4.120 4.320 0.001 0.000 0.207 119 K C 2.119 178.713 176.600 -0.010 0.000 1.049 119 K CA 1.466 57.755 56.287 0.004 0.000 0.931 119 K CB 0.056 32.574 32.500 0.029 0.000 0.714 119 K HN 0.193 nan 8.250 nan 0.000 0.440 120 K N 0.074 120.455 120.400 -0.032 0.000 2.057 120 K HA -0.096 4.224 4.320 0.001 0.000 0.207 120 K C 2.036 178.608 176.600 -0.047 0.000 1.049 120 K CA 1.394 57.661 56.287 -0.032 0.000 0.931 120 K CB -0.053 32.422 32.500 -0.042 0.000 0.714 120 K HN 0.002 nan 8.250 nan 0.000 0.440 121 V N 2.029 121.893 119.914 -0.083 0.000 2.358 121 V HA -0.214 3.907 4.120 0.001 0.000 0.246 121 V C 2.249 178.292 176.094 -0.085 0.000 1.047 121 V CA 1.470 63.709 62.300 -0.103 0.000 1.035 121 V CB -0.389 31.340 31.823 -0.157 0.000 0.658 121 V HN 0.266 nan 8.190 nan 0.000 0.452 122 L N 0.074 121.245 121.223 -0.087 0.000 2.046 122 L HA -0.179 4.161 4.340 0.001 0.000 0.208 122 L C 2.726 179.655 176.870 0.098 0.000 1.077 122 L CA 1.608 56.441 54.840 -0.010 0.000 0.747 122 L CB -0.789 41.278 42.059 0.012 0.000 0.896 122 L HN 0.371 nan 8.230 nan 0.000 0.432 123 A N 0.114 122.968 122.820 0.057 0.000 1.902 123 A HA -0.223 4.097 4.320 0.001 0.000 0.217 123 A C 2.503 180.102 177.584 0.026 0.000 1.181 123 A CA 1.960 54.027 52.037 0.051 0.000 0.623 123 A CB -0.706 18.312 19.000 0.030 0.000 0.818 123 A HN 0.530 nan 8.150 nan 0.000 0.443 124 S N -0.904 114.800 115.700 0.007 0.000 2.447 124 S HA -0.069 4.402 4.470 0.001 0.000 0.233 124 S C 1.455 176.057 174.600 0.003 0.000 1.006 124 S CA 1.520 59.716 58.200 -0.006 0.000 0.957 124 S CB -0.162 63.023 63.200 -0.024 0.000 0.773 124 S HN 0.373 nan 8.310 nan 0.000 0.507 125 K N 1.319 121.746 120.400 0.046 0.000 2.404 125 K HA 0.304 4.624 4.320 0.001 0.000 0.194 125 K C 0.379 177.008 176.600 0.048 0.000 1.023 125 K CA 0.081 56.428 56.287 0.099 0.000 1.094 125 K CB -0.255 32.367 32.500 0.202 0.000 0.841 125 K HN 0.336 nan 8.250 nan 0.000 0.523 126 N N 0.052 118.736 118.700 -0.027 0.000 2.815 126 N HA -0.200 4.541 4.740 0.001 0.000 0.248 126 N C -1.592 173.690 175.510 -0.379 0.000 1.110 126 N CA 0.455 53.405 53.050 -0.167 0.000 0.699 126 N CB -1.498 36.857 38.487 -0.220 0.000 1.040 126 N HN 0.084 nan 8.380 nan 0.000 0.555 127 F N 0.025 119.922 119.950 -0.088 0.000 2.427 127 F HA 0.598 5.126 4.527 0.001 0.000 0.348 127 F C 1.493 177.344 175.800 0.085 0.000 1.125 127 F CA 0.038 57.967 58.000 -0.118 0.000 0.989 127 F CB 1.483 40.310 39.000 -0.288 0.000 1.165 127 F HN 0.043 nan 8.300 nan 0.000 0.442 128 G N 1.789 110.788 108.800 0.330 0.000 2.509 128 G HA2 0.071 4.032 3.960 0.001 0.000 0.269 128 G HA3 0.071 4.032 3.960 0.001 0.000 0.269 128 G C 0.311 175.381 174.900 0.284 0.000 1.416 128 G CA -0.314 44.933 45.100 0.244 0.000 1.052 128 G HN 0.571 nan 8.290 nan 0.000 0.542 129 D N -1.030 119.473 120.400 0.171 0.000 2.221 129 D HA -0.102 4.539 4.640 0.001 0.000 0.204 129 D C 2.199 178.571 176.300 0.119 0.000 0.982 129 D CA 1.091 55.172 54.000 0.134 0.000 0.857 129 D CB 0.146 40.995 40.800 0.081 0.000 0.934 129 D HN 0.434 nan 8.370 nan 0.000 0.475 130 K N -0.701 119.749 120.400 0.083 0.000 2.063 130 K HA -0.211 4.109 4.320 0.001 0.000 0.208 130 K C 1.589 178.139 176.600 -0.083 0.000 1.048 130 K CA 1.264 57.513 56.287 -0.064 0.000 0.928 130 K CB -0.119 32.259 32.500 -0.203 0.000 0.713 130 K HN 0.254 nan 8.250 nan 0.000 0.442 131 Y N -0.117 120.301 120.300 0.196 0.000 2.286 131 Y HA 0.002 4.552 4.550 0.000 0.000 0.293 131 Y C 2.315 178.408 175.900 0.323 0.000 1.124 131 Y CA 0.923 59.189 58.100 0.277 0.000 1.178 131 Y CB -0.358 38.322 38.460 0.367 0.000 1.010 131 Y HN 0.163 nan 8.280 nan 0.000 0.536 132 A N 0.497 123.543 122.820 0.376 0.000 1.940 132 A HA -0.252 4.068 4.320 0.001 0.000 0.219 132 A C 1.862 179.583 177.584 0.228 0.000 1.176 132 A CA 2.184 54.386 52.037 0.275 0.000 0.631 132 A CB -0.963 18.141 19.000 0.174 0.000 0.814 132 A HN 0.615 nan 8.150 nan 0.000 0.446 133 N N -0.138 118.653 118.700 0.153 0.000 2.216 133 N HA 0.029 4.769 4.740 0.001 0.000 0.183 133 N C 1.938 177.488 175.510 0.068 0.000 1.017 133 N CA 0.886 53.989 53.050 0.089 0.000 0.861 133 N CB -0.234 38.278 38.487 0.041 0.000 0.986 133 N HN 0.487 nan 8.380 nan 0.000 0.428 134 A N 0.486 123.339 122.820 0.056 0.000 1.877 134 A HA -0.149 4.172 4.320 0.001 0.000 0.216 134 A C 1.659 179.197 177.584 -0.075 0.000 1.186 134 A CA 1.126 53.137 52.037 -0.043 0.000 0.620 134 A CB -1.008 17.938 19.000 -0.089 0.000 0.822 134 A HN 0.437 nan 8.150 nan 0.000 0.443 135 W N -0.362 120.964 121.300 0.043 0.000 2.402 135 W HA 0.019 4.679 4.660 0.000 0.000 0.286 135 W C 2.720 179.253 176.519 0.023 0.000 1.221 135 W CA 1.327 58.695 57.345 0.037 0.000 1.257 135 W CB -0.117 29.375 29.460 0.054 0.000 1.120 135 W HN 0.396 nan 8.180 nan 0.000 0.551 136 A N 0.270 123.218 122.820 0.213 0.000 1.972 136 A HA -0.213 4.108 4.320 0.001 0.000 0.219 136 A C 1.901 179.523 177.584 0.064 0.000 1.169 136 A CA 1.699 53.814 52.037 0.130 0.000 0.635 136 A CB -0.551 18.506 19.000 0.095 0.000 0.810 136 A HN 0.288 nan 8.150 nan 0.000 0.446 137 K N -1.034 119.375 120.400 0.014 0.000 2.097 137 K HA -0.078 4.242 4.320 0.001 0.000 0.205 137 K C 1.901 178.456 176.600 -0.075 0.000 1.050 137 K CA 1.268 57.532 56.287 -0.038 0.000 0.938 137 K CB -0.304 32.156 32.500 -0.067 0.000 0.718 137 K HN 0.408 nan 8.250 nan 0.000 0.442 138 L N 0.988 122.148 121.223 -0.105 0.000 2.056 138 L HA -0.124 4.216 4.340 0.001 0.000 0.207 138 L C 1.950 178.773 176.870 -0.079 0.000 1.078 138 L CA 1.425 56.172 54.840 -0.155 0.000 0.749 138 L CB -0.320 41.597 42.059 -0.235 0.000 0.901 138 L HN -0.126 nan 8.230 nan 0.000 0.433 139 V N 0.281 120.235 119.914 0.066 0.000 2.392 139 V HA -0.295 3.825 4.120 0.001 0.000 0.249 139 V C 2.794 178.931 176.094 0.072 0.000 1.059 139 V CA 1.540 63.935 62.300 0.159 0.000 1.051 139 V CB -1.324 30.631 31.823 0.220 0.000 0.658 139 V HN 0.619 nan 8.190 nan 0.000 0.455 140 A N -0.345 122.483 122.820 0.013 0.000 2.070 140 A HA -0.128 4.193 4.320 0.001 0.000 0.220 140 A C 2.332 179.856 177.584 -0.099 0.000 1.159 140 A CA 1.792 53.812 52.037 -0.028 0.000 0.656 140 A CB -0.482 18.503 19.000 -0.025 0.000 0.800 140 A HN 0.384 nan 8.150 nan 0.000 0.453 141 V N -0.504 119.318 119.914 -0.152 0.000 2.358 141 V HA -0.200 3.921 4.120 0.001 0.000 0.246 141 V C 2.513 178.450 176.094 -0.262 0.000 1.047 141 V CA 1.929 64.098 62.300 -0.219 0.000 1.035 141 V CB -0.739 30.911 31.823 -0.287 0.000 0.658 141 V HN 0.383 nan 8.190 nan 0.000 0.452 142 V N -0.437 119.298 119.914 -0.297 0.000 2.379 142 V HA -0.270 3.850 4.120 0.001 0.000 0.245 142 V C 2.438 178.265 176.094 -0.444 0.000 1.044 142 V CA 1.741 63.799 62.300 -0.403 0.000 1.036 142 V CB -0.795 30.720 31.823 -0.515 0.000 0.664 142 V HN 0.545 nan 8.190 nan 0.000 0.453 143 Q N 0.215 119.821 119.800 -0.324 0.000 2.135 143 Q HA -0.210 4.130 4.340 0.001 0.000 0.204 143 Q C 2.402 178.304 176.000 -0.163 0.000 0.981 143 Q CA 1.829 57.500 55.803 -0.220 0.000 0.856 143 Q CB -0.454 28.247 28.738 -0.062 0.000 0.902 143 Q HN 0.677 nan 8.270 nan 0.000 0.425 144 A N 0.715 123.447 122.820 -0.146 0.000 2.019 144 A HA -0.066 4.254 4.320 0.001 0.000 0.219 144 A C 2.060 179.572 177.584 -0.120 0.000 1.164 144 A CA 1.505 53.474 52.037 -0.115 0.000 0.644 144 A CB -0.388 18.543 19.000 -0.115 0.000 0.805 144 A HN 0.378 nan 8.150 nan 0.000 0.449 145 A N -1.247 121.476 122.820 -0.161 0.000 2.275 145 A HA 0.530 4.850 4.320 0.001 0.000 0.212 145 A C 0.917 178.430 177.584 -0.119 0.000 1.201 145 A CA -0.183 51.773 52.037 -0.136 0.000 0.843 145 A CB -0.135 18.771 19.000 -0.157 0.000 0.873 145 A HN 0.412 nan 8.150 nan 0.000 0.492 146 L N 0.000 121.140 121.223 -0.138 0.000 2.949 146 L HA 0.000 4.340 4.340 0.001 0.000 0.249 146 L CA 0.000 54.776 54.840 -0.107 0.000 0.813 146 L CB 0.000 41.968 42.059 -0.153 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502