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 3g4y_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGDVSQGM 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 0.000 174.607 174.600 0.012 0.000 1.055 2 S CA 0.000 58.211 58.200 0.019 0.000 1.107 2 S CB 0.000 63.230 63.200 0.050 0.000 0.593 3 V N 0.713 120.636 119.914 0.015 0.000 2.427 3 V HA -0.077 4.045 4.120 0.003 0.000 0.248 3 V C 2.051 178.155 176.094 0.017 0.000 1.051 3 V CA 2.253 64.547 62.300 -0.009 0.000 1.048 3 V CB -1.225 30.588 31.823 -0.016 0.000 0.666 3 V HN 0.815 nan 8.190 nan 0.000 0.456 4 Y N 1.520 121.783 120.300 -0.061 0.000 2.165 4 Y HA -0.240 4.312 4.550 0.003 0.000 0.286 4 Y C 2.385 178.252 175.900 -0.055 0.000 1.155 4 Y CA 1.852 59.918 58.100 -0.056 0.000 1.164 4 Y CB -0.337 38.096 38.460 -0.044 0.000 0.978 4 Y HN 0.335 nan 8.280 nan 0.000 0.513 5 D N -0.234 120.159 120.400 -0.011 0.000 2.117 5 D HA -0.166 4.476 4.640 0.003 0.000 0.197 5 D C 2.253 178.474 176.300 -0.131 0.000 0.987 5 D CA 1.464 55.415 54.000 -0.083 0.000 0.829 5 D CB -0.492 40.298 40.800 -0.016 0.000 0.961 5 D HN 0.461 nan 8.370 nan 0.000 0.460 6 A N 0.896 123.652 122.820 -0.106 0.000 1.969 6 A HA 0.047 4.369 4.320 0.003 0.000 0.218 6 A C 2.259 179.748 177.584 -0.158 0.000 1.169 6 A CA 1.867 53.835 52.037 -0.115 0.000 0.635 6 A CB -0.361 18.581 19.000 -0.097 0.000 0.810 6 A HN 0.239 nan 8.150 nan 0.000 0.445 7 A N -0.211 122.493 122.820 -0.194 0.000 1.874 7 A HA 0.339 4.660 4.320 0.003 0.000 0.214 7 A C 2.419 179.841 177.584 -0.269 0.000 1.189 7 A CA 1.473 53.376 52.037 -0.224 0.000 0.615 7 A CB -0.994 17.881 19.000 -0.208 0.000 0.830 7 A HN 1.037 nan 8.150 nan 0.000 0.443 8 A N 0.193 122.775 122.820 -0.396 0.000 2.131 8 A HA -0.136 4.186 4.320 0.003 0.000 0.220 8 A C 1.986 179.429 177.584 -0.235 0.000 1.158 8 A CA 1.818 53.616 52.037 -0.399 0.000 0.665 8 A CB -0.515 18.128 19.000 -0.596 0.000 0.795 8 A HN 0.757 nan 8.150 nan 0.000 0.460 9 Q N -0.485 119.199 119.800 -0.193 0.000 2.398 9 Q HA 0.252 4.594 4.340 0.003 0.000 0.204 9 Q C 0.313 176.237 176.000 -0.127 0.000 0.932 9 Q CA 0.257 55.977 55.803 -0.138 0.000 0.916 9 Q CB -0.663 28.006 28.738 -0.114 0.000 1.024 9 Q HN 0.496 nan 8.270 nan 0.000 0.504 10 L N 3.701 124.837 121.223 -0.145 0.000 2.638 10 L HA 0.094 4.436 4.340 0.003 0.000 0.273 10 L C 0.356 177.154 176.870 -0.120 0.000 1.147 10 L CA -0.067 54.689 54.840 -0.140 0.000 0.941 10 L CB -0.286 41.675 42.059 -0.163 0.000 1.251 10 L HN 0.318 nan 8.230 nan 0.000 0.479 11 T N -0.161 114.331 114.554 -0.104 0.000 2.788 11 T HA 0.346 4.698 4.350 0.003 0.000 0.287 11 T C 1.348 176.001 174.700 -0.079 0.000 1.007 11 T CA -0.231 61.818 62.100 -0.084 0.000 1.005 11 T CB 1.553 70.377 68.868 -0.072 0.000 1.012 11 T HN 0.549 nan 8.240 nan 0.000 0.530 12 A N 0.756 123.539 122.820 -0.062 0.000 1.940 12 A HA -0.110 4.212 4.320 0.003 0.000 0.219 12 A C 2.024 179.578 177.584 -0.050 0.000 1.176 12 A CA 1.744 53.751 52.037 -0.050 0.000 0.631 12 A CB -0.947 18.031 19.000 -0.036 0.000 0.814 12 A HN 0.917 nan 8.150 nan 0.000 0.446 13 D N -0.327 120.040 120.400 -0.054 0.000 2.123 13 D HA -0.072 4.569 4.640 0.003 0.000 0.200 13 D C 2.076 178.329 176.300 -0.078 0.000 0.976 13 D CA 1.364 55.331 54.000 -0.056 0.000 0.831 13 D CB -0.422 40.344 40.800 -0.057 0.000 0.974 13 D HN 0.256 nan 8.370 nan 0.000 0.469 14 V N 1.481 121.337 119.914 -0.096 0.000 2.358 14 V HA -0.212 3.910 4.120 0.003 0.000 0.246 14 V C 2.352 178.361 176.094 -0.143 0.000 1.047 14 V CA 1.486 63.709 62.300 -0.129 0.000 1.035 14 V CB -0.349 31.391 31.823 -0.138 0.000 0.658 14 V HN 0.149 nan 8.190 nan 0.000 0.452 15 K N 0.167 120.495 120.400 -0.121 0.000 2.147 15 K HA -0.228 4.094 4.320 0.003 0.000 0.205 15 K C 2.213 178.771 176.600 -0.070 0.000 1.049 15 K CA 1.419 57.635 56.287 -0.118 0.000 0.936 15 K CB -0.178 32.266 32.500 -0.093 0.000 0.722 15 K HN 0.248 nan 8.250 nan 0.000 0.446 16 K N 1.788 122.165 120.400 -0.039 0.000 2.026 16 K HA -0.149 4.173 4.320 0.003 0.000 0.208 16 K C 1.418 178.053 176.600 0.058 0.000 1.048 16 K CA 1.809 58.103 56.287 0.012 0.000 0.929 16 K CB -0.183 32.326 32.500 0.014 0.000 0.713 16 K HN 0.013 nan 8.250 nan 0.000 0.439 17 D N 0.262 120.677 120.400 0.025 0.000 2.144 17 D HA -0.111 4.531 4.640 0.003 0.000 0.200 17 D C 1.953 178.355 176.300 0.170 0.000 0.978 17 D CA 0.994 55.068 54.000 0.123 0.000 0.833 17 D CB -0.025 40.693 40.800 -0.136 0.000 0.961 17 D HN 0.220 nan 8.370 nan 0.000 0.470 18 L N 0.450 121.642 121.223 -0.052 0.000 2.027 18 L HA -0.111 4.231 4.340 0.003 0.000 0.206 18 L C 2.640 179.545 176.870 0.058 0.000 1.074 18 L CA 1.083 55.805 54.840 -0.198 0.000 0.745 18 L CB -0.199 41.565 42.059 -0.492 0.000 0.898 18 L HN -0.071 nan 8.230 nan 0.000 0.433 19 R N -0.225 120.311 120.500 0.059 0.000 2.075 19 R HA -0.134 4.208 4.340 0.003 0.000 0.232 19 R C 1.871 178.281 176.300 0.184 0.000 1.126 19 R CA 1.352 57.538 56.100 0.144 0.000 0.963 19 R CB -0.366 29.988 30.300 0.089 0.000 0.858 19 R HN 0.340 nan 8.270 nan 0.000 0.435 20 D N 0.264 120.763 120.400 0.166 0.000 2.117 20 D HA -0.119 4.523 4.640 0.003 0.000 0.197 20 D C 2.058 178.384 176.300 0.043 0.000 0.987 20 D CA 1.844 55.942 54.000 0.164 0.000 0.829 20 D CB -0.147 40.809 40.800 0.261 0.000 0.961 20 D HN 0.209 nan 8.370 nan 0.000 0.460 21 S N -0.653 114.984 115.700 -0.105 0.000 2.395 21 S HA -0.122 4.350 4.470 0.003 0.000 0.225 21 S C 2.033 176.522 174.600 -0.184 0.000 1.027 21 S CA 0.168 57.953 58.200 -0.692 0.000 0.965 21 S CB -0.884 61.911 63.200 -0.674 0.000 0.812 21 S HN 0.497 nan 8.310 nan 0.000 0.482 22 W N 2.750 124.049 121.300 -0.001 0.000 2.425 22 W HA -0.001 4.659 4.660 0.001 0.000 0.277 22 W C 1.627 178.142 176.519 -0.006 0.000 1.231 22 W CA 0.988 58.370 57.345 0.062 0.000 1.248 22 W CB -0.088 29.486 29.460 0.190 0.000 1.117 22 W HN 0.341 nan 8.180 nan 0.000 0.568 23 K N -0.071 120.333 120.400 0.008 0.000 2.103 23 K HA -0.198 4.124 4.320 0.003 0.000 0.207 23 K C 1.737 178.242 176.600 -0.159 0.000 1.048 23 K CA 1.806 58.050 56.287 -0.071 0.000 0.930 23 K CB -0.346 32.173 32.500 0.032 0.000 0.716 23 K HN 0.076 nan 8.250 nan 0.000 0.444 24 V N 1.097 120.941 119.914 -0.117 0.000 2.341 24 V HA -0.159 3.963 4.120 0.003 0.000 0.240 24 V C 2.102 178.067 176.094 -0.216 0.000 1.035 24 V CA 1.052 63.303 62.300 -0.082 0.000 1.033 24 V CB -0.243 31.668 31.823 0.145 0.000 0.678 24 V HN 0.182 nan 8.190 nan 0.000 0.464 25 I N 1.648 122.045 120.570 -0.289 0.000 2.315 25 I HA -0.102 4.070 4.170 0.003 0.000 0.248 25 I C 2.465 178.172 176.117 -0.683 0.000 1.117 25 I CA 1.924 62.996 61.300 -0.381 0.000 1.404 25 I CB -1.895 35.906 38.000 -0.333 0.000 1.071 25 I HN 0.403 nan 8.210 nan 0.000 0.419 26 G N 0.270 108.346 108.800 -1.205 0.000 2.744 26 G HA2 -0.110 3.852 3.960 0.003 0.000 0.211 26 G HA3 -0.110 3.852 3.960 0.003 0.000 0.211 26 G C 1.604 176.014 174.900 -0.817 0.000 1.143 26 G CA 0.816 44.894 45.100 -1.704 0.000 0.788 26 G HN 0.531 nan 8.290 nan 0.000 0.534 27 S N -0.832 114.551 115.700 -0.528 0.000 2.522 27 S HA 0.025 4.497 4.470 0.003 0.000 0.227 27 S C 0.663 175.125 174.600 -0.230 0.000 0.986 27 S CA 0.634 58.654 58.200 -0.301 0.000 0.929 27 S CB 0.318 63.396 63.200 -0.204 0.000 0.769 27 S HN 0.152 nan 8.310 nan 0.000 0.529 28 D N 0.704 120.947 120.400 -0.262 0.000 2.443 28 D HA 0.348 4.990 4.640 0.003 0.000 0.281 28 D C 0.564 176.741 176.300 -0.205 0.000 1.210 28 D CA -0.398 53.493 54.000 -0.182 0.000 0.875 28 D CB 0.613 41.329 40.800 -0.141 0.000 1.125 28 D HN 0.090 nan 8.370 nan 0.000 0.503 29 K N 0.862 121.135 120.400 -0.212 0.000 2.057 29 K HA -0.143 4.179 4.320 0.003 0.000 0.207 29 K C 1.763 178.298 176.600 -0.108 0.000 1.049 29 K CA 0.863 57.030 56.287 -0.200 0.000 0.931 29 K CB 0.382 32.740 32.500 -0.236 0.000 0.714 29 K HN 0.181 nan 8.250 nan 0.000 0.440 30 K N 0.612 120.975 120.400 -0.063 0.000 2.025 30 K HA -0.118 4.204 4.320 0.003 0.000 0.207 30 K C 2.218 178.790 176.600 -0.047 0.000 1.049 30 K CA 1.585 57.854 56.287 -0.031 0.000 0.933 30 K CB -0.280 32.215 32.500 -0.008 0.000 0.714 30 K HN 0.196 nan 8.250 nan 0.000 0.438 31 G N 0.946 109.708 108.800 -0.062 0.000 2.421 31 G HA2 -0.236 3.726 3.960 0.003 0.000 0.216 31 G HA3 -0.236 3.726 3.960 0.003 0.000 0.216 31 G C 1.318 176.170 174.900 -0.080 0.000 1.171 31 G CA 0.778 45.840 45.100 -0.064 0.000 0.775 31 G HN 0.307 nan 8.290 nan 0.000 0.543 32 N N 1.015 119.648 118.700 -0.111 0.000 2.409 32 N HA -0.031 4.711 4.740 0.003 0.000 0.179 32 N C 2.287 177.724 175.510 -0.122 0.000 1.032 32 N CA 0.981 53.954 53.050 -0.128 0.000 0.898 32 N CB -0.301 38.081 38.487 -0.175 0.000 0.971 32 N HN 0.325 nan 8.380 nan 0.000 0.441 33 G N 0.717 109.453 108.800 -0.107 0.000 2.394 33 G HA2 -0.127 3.835 3.960 0.003 0.000 0.215 33 G HA3 -0.127 3.835 3.960 0.003 0.000 0.215 33 G C 1.655 176.505 174.900 -0.082 0.000 1.165 33 G CA 0.400 45.443 45.100 -0.095 0.000 0.784 33 G HN 0.152 nan 8.290 nan 0.000 0.535 34 V N 1.533 121.413 119.914 -0.057 0.000 2.427 34 V HA -0.076 4.046 4.120 0.003 0.000 0.248 34 V C 3.287 179.342 176.094 -0.065 0.000 1.051 34 V CA 1.816 64.094 62.300 -0.037 0.000 1.048 34 V CB -0.615 31.201 31.823 -0.012 0.000 0.666 34 V HN 0.460 nan 8.190 nan 0.000 0.456 35 A N -0.064 122.710 122.820 -0.076 0.000 1.902 35 A HA -0.205 4.116 4.320 0.003 0.000 0.217 35 A C 2.166 179.678 177.584 -0.120 0.000 1.181 35 A CA 2.088 54.075 52.037 -0.084 0.000 0.623 35 A CB -0.556 18.395 19.000 -0.083 0.000 0.818 35 A HN 0.456 nan 8.150 nan 0.000 0.443 36 L N -0.907 120.230 121.223 -0.144 0.000 2.017 36 L HA -0.165 4.177 4.340 0.003 0.000 0.208 36 L C 2.406 179.118 176.870 -0.263 0.000 1.073 36 L CA 2.047 56.777 54.840 -0.184 0.000 0.745 36 L CB -0.411 41.539 42.059 -0.182 0.000 0.894 36 L HN 0.301 nan 8.230 nan 0.000 0.432 37 M N -0.753 118.673 119.600 -0.290 0.000 2.132 37 M HA -0.123 4.359 4.480 0.003 0.000 0.263 37 M C 2.351 178.260 176.300 -0.653 0.000 1.065 37 M CA 2.083 57.053 55.300 -0.550 0.000 1.122 37 M CB -1.837 30.547 32.600 -0.359 0.000 1.365 37 M HN 0.567 nan 8.290 nan 0.000 0.411 38 T N -2.610 111.802 114.554 -0.236 0.000 2.833 38 T HA -0.095 4.256 4.350 0.003 0.000 0.269 38 T C 1.759 176.408 174.700 -0.086 0.000 1.054 38 T CA 1.913 63.985 62.100 -0.048 0.000 1.135 38 T CB -0.851 68.023 68.868 0.010 0.000 0.869 38 T HN 0.280 nan 8.240 nan 0.000 0.466 39 T N 2.009 116.475 114.554 -0.147 0.000 2.857 39 T HA 0.117 4.468 4.350 0.003 0.000 0.266 39 T C 1.758 176.374 174.700 -0.139 0.000 1.048 39 T CA 0.977 63.010 62.100 -0.111 0.000 1.139 39 T CB -0.440 68.363 68.868 -0.108 0.000 0.874 39 T HN 0.251 nan 8.240 nan 0.000 0.455 40 L N 0.687 121.741 121.223 -0.282 0.000 2.046 40 L HA 0.020 4.361 4.340 0.003 0.000 0.208 40 L C 1.775 178.554 176.870 -0.152 0.000 1.077 40 L CA 1.816 56.484 54.840 -0.286 0.000 0.747 40 L CB -0.777 40.987 42.059 -0.491 0.000 0.896 40 L HN 0.132 nan 8.230 nan 0.000 0.432 41 F N -0.104 119.810 119.950 -0.059 0.000 2.293 41 F HA 0.022 4.550 4.527 0.002 0.000 0.300 41 F C 2.493 178.282 175.800 -0.018 0.000 1.086 41 F CA 0.675 58.652 58.000 -0.037 0.000 1.375 41 F CB -1.590 37.371 39.000 -0.066 0.000 1.045 41 F HN 0.202 nan 8.300 nan 0.000 0.516 42 A N -0.234 122.666 122.820 0.133 0.000 1.898 42 A HA -0.091 4.231 4.320 0.003 0.000 0.214 42 A C 1.843 179.459 177.584 0.053 0.000 1.183 42 A CA 1.701 53.784 52.037 0.077 0.000 0.622 42 A CB -0.521 18.503 19.000 0.040 0.000 0.824 42 A HN 0.217 nan 8.150 nan 0.000 0.444 43 D N -0.564 119.857 120.400 0.035 0.000 2.327 43 D HA 0.035 4.677 4.640 0.003 0.000 0.205 43 D C -0.317 176.010 176.300 0.044 0.000 0.989 43 D CA 0.604 54.620 54.000 0.027 0.000 0.873 43 D CB -0.116 40.687 40.800 0.005 0.000 0.955 43 D HN 0.431 nan 8.370 nan 0.000 0.515 44 N N 0.464 119.205 118.700 0.068 0.000 2.765 44 N HA 0.124 4.866 4.740 0.003 0.000 0.277 44 N C 0.373 175.968 175.510 0.142 0.000 1.750 44 N CA -0.073 53.034 53.050 0.094 0.000 0.827 44 N CB 1.223 39.768 38.487 0.096 0.000 1.200 44 N HN -0.210 nan 8.380 nan 0.000 0.494 45 Q N 0.548 120.414 119.800 0.110 0.000 2.297 45 Q HA -0.211 4.131 4.340 0.003 0.000 0.208 45 Q C 1.767 177.822 176.000 0.091 0.000 0.981 45 Q CA 1.062 56.928 55.803 0.105 0.000 0.876 45 Q CB 0.046 28.819 28.738 0.058 0.000 0.921 45 Q HN 0.582 nan 8.270 nan 0.000 0.446 46 E N 0.247 120.497 120.200 0.083 0.000 2.409 46 E HA -0.146 4.205 4.350 0.003 0.000 0.198 46 E C 1.245 177.878 176.600 0.055 0.000 1.024 46 E CA 1.608 58.035 56.400 0.046 0.000 0.861 46 E CB -0.262 29.464 29.700 0.044 0.000 0.788 46 E HN 0.467 nan 8.360 nan 0.000 0.521 47 T N -1.684 112.990 114.554 0.200 0.000 3.065 47 T HA 0.188 4.540 4.350 0.003 0.000 0.252 47 T C 2.064 177.040 174.700 0.460 0.000 1.099 47 T CA -0.021 62.314 62.100 0.390 0.000 1.063 47 T CB -0.405 68.797 68.868 0.557 0.000 0.948 47 T HN 0.100 nan 8.240 nan 0.000 0.506 48 I N 2.017 122.743 120.570 0.260 0.000 2.194 48 I HA -0.095 4.077 4.170 0.003 0.000 0.246 48 I C 2.974 179.136 176.117 0.074 0.000 1.093 48 I CA 1.513 62.861 61.300 0.080 0.000 1.355 48 I CB -0.857 37.085 38.000 -0.097 0.000 1.046 48 I HN 0.452 nan 8.210 nan 0.000 0.413 49 G N -0.036 108.743 108.800 -0.034 0.000 2.450 49 G HA2 -0.275 3.687 3.960 0.003 0.000 0.220 49 G HA3 -0.275 3.687 3.960 0.003 0.000 0.220 49 G C 1.389 176.242 174.900 -0.079 0.000 1.130 49 G CA 0.625 45.662 45.100 -0.105 0.000 0.760 49 G HN 0.304 nan 8.290 nan 0.000 0.557 50 Y N -0.338 119.944 120.300 -0.029 0.000 2.421 50 Y HA 0.110 4.662 4.550 0.002 0.000 0.292 50 Y C 1.371 177.012 175.900 -0.432 0.000 1.136 50 Y CA 0.088 58.035 58.100 -0.255 0.000 1.255 50 Y CB -0.266 37.946 38.460 -0.413 0.000 0.991 50 Y HN 0.213 nan 8.280 nan 0.000 0.552 51 F N 0.495 120.522 119.950 0.129 0.000 2.819 51 F HA 0.191 4.720 4.527 0.004 0.000 0.294 51 F C 1.640 177.410 175.800 -0.049 0.000 1.166 51 F CA -0.655 57.358 58.000 0.022 0.000 1.374 51 F CB -0.396 38.612 39.000 0.014 0.000 0.956 51 F HN 0.011 nan 8.300 nan 0.000 0.509 52 K N 0.488 120.924 120.400 0.059 0.000 2.211 52 K HA -0.229 4.093 4.320 0.003 0.000 0.204 52 K C 2.058 178.671 176.600 0.022 0.000 1.047 52 K CA 1.318 57.616 56.287 0.018 0.000 0.935 52 K CB -0.305 32.193 32.500 -0.003 0.000 0.728 52 K HN 0.306 nan 8.250 nan 0.000 0.452 53 R N 1.387 121.906 120.500 0.033 0.000 2.152 53 R HA -0.016 4.326 4.340 0.003 0.000 0.232 53 R C 1.877 178.201 176.300 0.040 0.000 1.117 53 R CA 0.850 56.969 56.100 0.032 0.000 0.981 53 R CB -0.167 30.153 30.300 0.034 0.000 0.870 53 R HN 0.304 nan 8.270 nan 0.000 0.451 54 L N 0.100 121.354 121.223 0.053 0.000 2.610 54 L HA 0.154 4.496 4.340 0.003 0.000 0.232 54 L C 1.326 178.203 176.870 0.013 0.000 1.149 54 L CA 0.386 55.251 54.840 0.042 0.000 0.872 54 L CB -0.467 41.621 42.059 0.048 0.000 0.992 54 L HN 0.513 nan 8.230 nan 0.000 0.447 55 G N 0.767 109.566 108.800 -0.000 0.000 2.512 55 G HA2 -0.321 3.641 3.960 0.003 0.000 0.254 55 G HA3 -0.321 3.641 3.960 0.003 0.000 0.254 55 G C -0.319 174.553 174.900 -0.046 0.000 1.199 55 G CA -0.019 45.071 45.100 -0.016 0.000 0.941 55 G HN 0.272 nan 8.290 nan 0.000 0.569 56 D N 1.441 121.815 120.400 -0.043 0.000 2.383 56 D HA 0.333 4.975 4.640 0.003 0.000 0.245 56 D C 1.977 178.232 176.300 -0.075 0.000 1.263 56 D CA 0.476 54.439 54.000 -0.062 0.000 0.936 56 D CB 0.663 41.439 40.800 -0.040 0.000 1.053 56 D HN 1.122 nan 8.370 nan 0.000 0.507 57 V N 2.031 121.857 119.914 -0.148 0.000 3.241 57 V HA -0.116 4.006 4.120 0.003 0.000 0.269 57 V C 1.795 177.847 176.094 -0.071 0.000 1.151 57 V CA 1.422 63.628 62.300 -0.157 0.000 1.158 57 V CB -0.918 30.609 31.823 -0.493 0.000 0.764 57 V HN 0.487 nan 8.190 nan 0.000 0.508 58 S N -0.558 115.101 115.700 -0.068 0.000 2.522 58 S HA -0.073 4.399 4.470 0.003 0.000 0.227 58 S C 1.755 176.353 174.600 -0.004 0.000 0.986 58 S CA 0.540 58.727 58.200 -0.023 0.000 0.929 58 S CB -0.390 62.792 63.200 -0.030 0.000 0.769 58 S HN 0.641 nan 8.310 nan 0.000 0.529 59 Q N 1.162 120.958 119.800 -0.007 0.000 2.436 59 Q HA 0.185 4.527 4.340 0.003 0.000 0.209 59 Q C 1.759 177.767 176.000 0.014 0.000 0.965 59 Q CA 0.708 56.512 55.803 0.002 0.000 0.910 59 Q CB -0.927 27.812 28.738 0.000 0.000 0.980 59 Q HN 0.711 nan 8.270 nan 0.000 0.491 60 G N 1.528 110.344 108.800 0.027 0.000 2.611 60 G HA2 -0.449 3.513 3.960 0.003 0.000 0.301 60 G HA3 -0.449 3.513 3.960 0.003 0.000 0.301 60 G C 0.809 175.728 174.900 0.031 0.000 1.233 60 G CA 0.697 45.818 45.100 0.035 0.000 0.993 60 G HN 0.355 nan 8.290 nan 0.000 0.553 61 M N 1.220 120.833 119.600 0.021 0.000 2.195 61 M HA 0.130 4.612 4.480 0.003 0.000 0.260 61 M C 2.754 179.066 176.300 0.020 0.000 1.066 61 M CA 2.865 58.176 55.300 0.019 0.000 1.089 61 M CB -0.806 31.799 32.600 0.009 0.000 1.377 61 M HN 1.273 nan 8.290 nan 0.000 0.411 62 A N -0.377 122.453 122.820 0.016 0.000 2.067 62 A HA -0.076 4.245 4.320 0.003 0.000 0.219 62 A C 1.267 178.862 177.584 0.018 0.000 1.158 62 A CA 0.868 52.914 52.037 0.014 0.000 0.661 62 A CB -0.900 18.106 19.000 0.009 0.000 0.801 62 A HN 0.577 nan 8.150 nan 0.000 0.452 63 N N 1.409 120.123 118.700 0.023 0.000 2.399 63 N HA -0.021 4.721 4.740 0.003 0.000 0.259 63 N C 0.366 175.898 175.510 0.038 0.000 1.160 63 N CA 0.415 53.481 53.050 0.026 0.000 0.946 63 N CB 0.529 39.032 38.487 0.027 0.000 1.156 63 N HN 0.495 nan 8.380 nan 0.000 0.489 64 D N 3.973 124.394 120.400 0.035 0.000 2.144 64 D HA -0.212 4.430 4.640 0.003 0.000 0.199 64 D C 0.786 177.121 176.300 0.058 0.000 0.984 64 D CA 1.374 55.399 54.000 0.042 0.000 0.834 64 D CB 0.151 40.971 40.800 0.033 0.000 0.955 64 D HN 0.478 nan 8.370 nan 0.000 0.465 65 K N -0.340 120.096 120.400 0.059 0.000 2.097 65 K HA -0.058 4.264 4.320 0.003 0.000 0.205 65 K C 2.234 178.904 176.600 0.117 0.000 1.050 65 K CA 0.526 56.862 56.287 0.080 0.000 0.938 65 K CB -0.123 32.416 32.500 0.064 0.000 0.718 65 K HN 0.073 nan 8.250 nan 0.000 0.442 66 L N 1.423 122.706 121.223 0.100 0.000 2.093 66 L HA -0.096 4.246 4.340 0.003 0.000 0.208 66 L C 2.278 179.239 176.870 0.151 0.000 1.085 66 L CA 1.553 56.473 54.840 0.134 0.000 0.755 66 L CB -0.346 41.773 42.059 0.101 0.000 0.904 66 L HN -0.001 nan 8.230 nan 0.000 0.435 67 R N -0.753 119.808 120.500 0.101 0.000 2.073 67 R HA -0.106 4.236 4.340 0.003 0.000 0.234 67 R C 2.188 178.543 176.300 0.093 0.000 1.134 67 R CA 1.369 57.517 56.100 0.080 0.000 0.952 67 R CB -0.760 29.573 30.300 0.055 0.000 0.850 67 R HN 0.538 nan 8.270 nan 0.000 0.433 68 G N -0.724 108.138 108.800 0.104 0.000 2.418 68 G HA2 -0.346 3.616 3.960 0.003 0.000 0.217 68 G HA3 -0.346 3.616 3.960 0.003 0.000 0.217 68 G C 1.235 176.213 174.900 0.129 0.000 1.158 68 G CA 1.332 46.494 45.100 0.103 0.000 0.771 68 G HN 0.520 nan 8.290 nan 0.000 0.545 69 H N 0.926 120.044 119.070 0.081 0.000 2.326 69 H HA -0.003 4.555 4.556 0.002 0.000 0.301 69 H C 2.724 178.101 175.328 0.081 0.000 1.081 69 H CA 2.037 58.144 56.048 0.098 0.000 1.334 69 H CB -0.124 29.713 29.762 0.125 0.000 1.385 69 H HN 0.272 nan 8.280 nan 0.000 0.504 70 S N 0.053 115.773 115.700 0.033 0.000 2.368 70 S HA -0.122 4.350 4.470 0.003 0.000 0.225 70 S C 2.279 176.845 174.600 -0.058 0.000 1.030 70 S CA 1.426 59.596 58.200 -0.050 0.000 0.999 70 S CB -0.238 62.981 63.200 0.032 0.000 0.844 70 S HN 0.409 nan 8.310 nan 0.000 0.459 71 I N 1.345 121.925 120.570 0.017 0.000 2.252 71 I HA -0.166 4.006 4.170 0.003 0.000 0.245 71 I C 2.461 178.678 176.117 0.166 0.000 1.102 71 I CA 1.130 62.481 61.300 0.084 0.000 1.385 71 I CB -0.745 37.334 38.000 0.133 0.000 1.064 71 I HN 0.262 nan 8.210 nan 0.000 0.414 72 T N 1.345 115.960 114.554 0.102 0.000 2.788 72 T HA -0.177 4.175 4.350 0.003 0.000 0.268 72 T C 1.952 176.670 174.700 0.031 0.000 1.044 72 T CA 1.158 63.330 62.100 0.120 0.000 1.139 72 T CB -0.322 68.577 68.868 0.053 0.000 0.867 72 T HN 0.329 nan 8.240 nan 0.000 0.454 73 L N 0.425 121.564 121.223 -0.141 0.000 2.083 73 L HA -0.079 4.263 4.340 0.003 0.000 0.209 73 L C 2.192 178.973 176.870 -0.148 0.000 1.083 73 L CA 1.304 56.020 54.840 -0.207 0.000 0.752 73 L CB -0.329 41.555 42.059 -0.292 0.000 0.899 73 L HN 0.183 nan 8.230 nan 0.000 0.433 74 M N -1.398 118.159 119.600 -0.073 0.000 2.374 74 M HA -0.176 4.306 4.480 0.003 0.000 0.264 74 M C 1.961 178.211 176.300 -0.083 0.000 1.067 74 M CA 1.500 56.786 55.300 -0.023 0.000 1.103 74 M CB -1.033 31.527 32.600 -0.066 0.000 1.402 74 M HN 0.312 nan 8.290 nan 0.000 0.444 75 Y N 0.027 120.328 120.300 0.002 0.000 2.475 75 Y HA 0.091 4.644 4.550 0.004 0.000 0.289 75 Y C 2.466 178.286 175.900 -0.132 0.000 1.121 75 Y CA 0.903 59.007 58.100 0.006 0.000 1.257 75 Y CB -0.577 37.900 38.460 0.028 0.000 1.026 75 Y HN 0.239 nan 8.280 nan 0.000 0.555 76 A N -0.060 122.633 122.820 -0.212 0.000 1.897 76 A HA -0.099 4.223 4.320 0.003 0.000 0.215 76 A C 2.108 179.118 177.584 -0.957 0.000 1.181 76 A CA 1.243 52.854 52.037 -0.710 0.000 0.620 76 A CB -0.855 17.428 19.000 -1.195 0.000 0.821 76 A HN 0.441 nan 8.150 nan 0.000 0.443 77 L N -1.040 119.791 121.223 -0.654 0.000 2.093 77 L HA -0.188 4.154 4.340 0.003 0.000 0.208 77 L C 2.804 179.282 176.870 -0.654 0.000 1.085 77 L CA 1.541 56.006 54.840 -0.626 0.000 0.755 77 L CB -0.477 41.275 42.059 -0.511 0.000 0.904 77 L HN 0.472 nan 8.230 nan 0.000 0.435 78 Q N 0.787 120.340 119.800 -0.411 0.000 2.096 78 Q HA -0.241 4.101 4.340 0.003 0.000 0.204 78 Q C 2.000 177.937 176.000 -0.105 0.000 0.982 78 Q CA 1.859 57.564 55.803 -0.163 0.000 0.850 78 Q CB -0.258 28.567 28.738 0.144 0.000 0.901 78 Q HN 0.327 nan 8.270 nan 0.000 0.422 79 N N -0.602 118.045 118.700 -0.089 0.000 2.043 79 N HA -0.154 4.588 4.740 0.003 0.000 0.193 79 N C 1.365 176.940 175.510 0.108 0.000 1.037 79 N CA 1.533 54.600 53.050 0.029 0.000 0.851 79 N CB -0.363 38.168 38.487 0.072 0.000 1.027 79 N HN 0.246 nan 8.380 nan 0.000 0.422 80 F N 1.418 121.334 119.950 -0.058 0.000 2.095 80 F HA -0.109 4.419 4.527 0.002 0.000 0.298 80 F C 2.386 178.085 175.800 -0.167 0.000 1.104 80 F CA 0.399 58.340 58.000 -0.098 0.000 1.232 80 F CB -0.999 37.919 39.000 -0.137 0.000 0.987 80 F HN 0.043 nan 8.300 nan 0.000 0.475 81 I N 0.241 120.762 120.570 -0.081 0.000 2.208 81 I HA -0.262 3.910 4.170 0.003 0.000 0.245 81 I C 1.908 177.991 176.117 -0.058 0.000 1.097 81 I CA 1.512 62.704 61.300 -0.179 0.000 1.363 81 I CB -1.259 36.496 38.000 -0.408 0.000 1.051 81 I HN 0.104 nan 8.210 nan 0.000 0.413 82 D N 0.408 120.804 120.400 -0.006 0.000 2.264 82 D HA -0.132 4.510 4.640 0.003 0.000 0.208 82 D C 1.924 178.247 176.300 0.039 0.000 0.966 82 D CA 0.781 54.803 54.000 0.038 0.000 0.864 82 D CB -0.048 40.793 40.800 0.067 0.000 0.933 82 D HN 0.372 nan 8.370 nan 0.000 0.499 83 Q N -0.098 119.731 119.800 0.048 0.000 2.360 83 Q HA 0.168 4.510 4.340 0.003 0.000 0.202 83 Q C 2.240 178.242 176.000 0.004 0.000 0.915 83 Q CA -0.149 55.680 55.803 0.044 0.000 0.943 83 Q CB 0.271 29.058 28.738 0.082 0.000 1.064 83 Q HN 0.373 nan 8.270 nan 0.000 0.511 84 L N 0.734 121.943 121.223 -0.024 0.000 2.081 84 L HA -0.220 4.122 4.340 0.003 0.000 0.212 84 L C 1.137 177.976 176.870 -0.052 0.000 1.080 84 L CA 1.292 56.095 54.840 -0.062 0.000 0.754 84 L CB -0.241 41.767 42.059 -0.086 0.000 0.893 84 L HN 0.133 nan 8.230 nan 0.000 0.433 85 D N -0.633 119.751 120.400 -0.027 0.000 2.349 85 D HA -0.030 4.611 4.640 0.003 0.000 0.224 85 D C 0.533 176.826 176.300 -0.011 0.000 1.029 85 D CA 0.513 54.501 54.000 -0.021 0.000 0.879 85 D CB -0.052 40.743 40.800 -0.009 0.000 0.906 85 D HN 0.174 nan 8.370 nan 0.000 0.528 86 N N 0.472 119.170 118.700 -0.004 0.000 2.716 86 N HA 0.137 4.879 4.740 0.003 0.000 0.253 86 N C -2.208 173.316 175.510 0.023 0.000 1.170 86 N CA -1.717 51.343 53.050 0.016 0.000 0.807 86 N CB 1.919 40.422 38.487 0.027 0.000 1.183 86 N HN -0.284 nan 8.380 nan 0.000 0.524 87 P HA -0.130 nan 4.420 nan 0.000 0.217 87 P C 0.672 178.055 177.300 0.138 0.000 1.151 87 P CA 1.174 64.283 63.100 0.015 0.000 0.849 87 P CB 0.480 32.124 31.700 -0.094 0.000 0.787 88 D N -0.794 119.712 120.400 0.177 0.000 2.117 88 D HA -0.151 4.491 4.640 0.003 0.000 0.197 88 D C 1.439 177.782 176.300 0.073 0.000 0.987 88 D CA 1.189 55.268 54.000 0.132 0.000 0.829 88 D CB -0.555 40.290 40.800 0.074 0.000 0.961 88 D HN 0.215 nan 8.370 nan 0.000 0.460 89 D N 0.311 120.746 120.400 0.059 0.000 2.149 89 D HA -0.080 4.561 4.640 0.003 0.000 0.201 89 D C 2.221 178.557 176.300 0.060 0.000 0.972 89 D CA 0.113 54.144 54.000 0.052 0.000 0.835 89 D CB -0.280 40.549 40.800 0.049 0.000 0.966 89 D HN 0.110 nan 8.370 nan 0.000 0.476 90 L N 0.892 122.142 121.223 0.045 0.000 2.012 90 L HA -0.152 4.190 4.340 0.003 0.000 0.210 90 L C 2.208 179.079 176.870 0.001 0.000 1.073 90 L CA 1.377 56.228 54.840 0.019 0.000 0.748 90 L CB -0.526 41.504 42.059 -0.047 0.000 0.891 90 L HN -0.142 nan 8.230 nan 0.000 0.431 91 V N -0.189 119.738 119.914 0.021 0.000 2.287 91 V HA -0.366 3.756 4.120 0.003 0.000 0.248 91 V C 2.876 178.985 176.094 0.024 0.000 1.053 91 V CA 1.808 64.122 62.300 0.023 0.000 1.027 91 V CB -1.043 30.836 31.823 0.094 0.000 0.646 91 V HN 0.873 nan 8.190 nan 0.000 0.447 92 C N 0.484 119.804 119.300 0.034 0.000 2.432 92 C HA -0.014 4.448 4.460 0.003 0.000 0.280 92 C C 2.581 177.592 174.990 0.035 0.000 1.353 92 C CA 0.659 59.690 59.018 0.022 0.000 1.766 92 C CB -1.526 26.221 27.740 0.012 0.000 1.924 92 C HN 0.493 nan 8.230 nan 0.000 0.509 93 V N -0.109 119.858 119.914 0.089 0.000 2.649 93 V HA 0.028 4.149 4.120 0.003 0.000 0.248 93 V C 2.413 178.691 176.094 0.306 0.000 1.054 93 V CA 1.715 64.115 62.300 0.166 0.000 1.073 93 V CB -1.278 30.729 31.823 0.305 0.000 0.699 93 V HN 0.393 nan 8.190 nan 0.000 0.463 94 V N 0.992 121.027 119.914 0.202 0.000 2.358 94 V HA -0.195 3.927 4.120 0.003 0.000 0.246 94 V C 2.791 178.952 176.094 0.110 0.000 1.047 94 V CA 2.435 64.803 62.300 0.113 0.000 1.035 94 V CB -0.692 31.019 31.823 -0.188 0.000 0.658 94 V HN 0.610 nan 8.190 nan 0.000 0.452 95 E N -0.220 120.007 120.200 0.044 0.000 2.150 95 E HA -0.216 4.136 4.350 0.003 0.000 0.193 95 E C 2.274 178.889 176.600 0.025 0.000 0.985 95 E CA 0.781 57.192 56.400 0.019 0.000 0.814 95 E CB -0.141 29.558 29.700 -0.002 0.000 0.752 95 E HN 0.359 nan 8.360 nan 0.000 0.466 96 K N 0.953 121.349 120.400 -0.007 0.000 2.026 96 K HA -0.141 4.180 4.320 0.003 0.000 0.208 96 K C 1.809 178.365 176.600 -0.074 0.000 1.048 96 K CA 1.267 57.490 56.287 -0.107 0.000 0.929 96 K CB -0.254 32.092 32.500 -0.256 0.000 0.713 96 K HN 0.062 nan 8.250 nan 0.000 0.439 97 F N 1.124 121.173 119.950 0.165 0.000 2.293 97 F HA -0.009 4.521 4.527 0.005 0.000 0.300 97 F C 2.426 178.376 175.800 0.249 0.000 1.086 97 F CA 0.863 59.006 58.000 0.237 0.000 1.375 97 F CB -0.712 38.495 39.000 0.345 0.000 1.045 97 F HN 0.122 nan 8.300 nan 0.000 0.516 98 A N -0.146 122.832 122.820 0.264 0.000 1.902 98 A HA -0.122 4.200 4.320 0.003 0.000 0.217 98 A C 2.384 180.053 177.584 0.141 0.000 1.181 98 A CA 1.824 53.931 52.037 0.117 0.000 0.623 98 A CB -1.182 17.818 19.000 -0.001 0.000 0.818 98 A HN 0.155 nan 8.150 nan 0.000 0.443 99 V N 0.809 120.784 119.914 0.102 0.000 2.392 99 V HA -0.322 3.800 4.120 0.003 0.000 0.249 99 V C 2.114 178.254 176.094 0.077 0.000 1.059 99 V CA 2.307 64.645 62.300 0.064 0.000 1.051 99 V CB -1.254 30.584 31.823 0.024 0.000 0.658 99 V HN 0.656 nan 8.190 nan 0.000 0.455 100 N N -0.730 118.041 118.700 0.118 0.000 2.205 100 N HA -0.186 4.556 4.740 0.003 0.000 0.186 100 N C 1.701 177.172 175.510 -0.066 0.000 1.015 100 N CA 1.418 54.496 53.050 0.048 0.000 0.862 100 N CB -0.158 38.399 38.487 0.116 0.000 0.986 100 N HN 0.635 nan 8.380 nan 0.000 0.429 101 H N -0.477 118.655 119.070 0.104 0.000 2.520 101 H HA 0.226 4.784 4.556 0.003 0.000 0.279 101 H C 1.735 177.072 175.328 0.015 0.000 0.990 101 H CA 0.321 56.414 56.048 0.075 0.000 1.288 101 H CB 0.270 30.117 29.762 0.142 0.000 1.446 101 H HN 0.127 nan 8.280 nan 0.000 0.538 102 I N 0.665 121.303 120.570 0.113 0.000 2.315 102 I HA -0.235 3.937 4.170 0.003 0.000 0.248 102 I C 2.228 178.360 176.117 0.025 0.000 1.117 102 I CA 1.684 63.016 61.300 0.052 0.000 1.404 102 I CB -0.271 37.750 38.000 0.035 0.000 1.071 102 I HN 0.413 nan 8.210 nan 0.000 0.419 103 T N -1.592 112.971 114.554 0.015 0.000 2.929 103 T HA -0.147 4.204 4.350 0.003 0.000 0.271 103 T C 1.774 176.465 174.700 -0.015 0.000 1.085 103 T CA 0.899 62.998 62.100 -0.001 0.000 1.125 103 T CB -0.245 68.620 68.868 -0.006 0.000 0.874 103 T HN 0.142 nan 8.240 nan 0.000 0.494 104 R N 0.608 121.086 120.500 -0.036 0.000 2.359 104 R HA 0.293 4.635 4.340 0.003 0.000 0.231 104 R C 0.122 176.377 176.300 -0.074 0.000 0.913 104 R CA -0.149 55.908 56.100 -0.073 0.000 1.075 104 R CB 0.016 30.221 30.300 -0.157 0.000 1.087 104 R HN 0.118 nan 8.270 nan 0.000 0.515 105 K N 0.168 120.552 120.400 -0.025 0.000 3.117 105 K HA -0.166 4.156 4.320 0.003 0.000 0.269 105 K C -0.663 175.915 176.600 -0.037 0.000 1.098 105 K CA 0.596 56.882 56.287 -0.002 0.000 0.785 105 K CB -1.752 30.773 32.500 0.042 0.000 1.242 105 K HN 0.147 nan 8.250 nan 0.000 0.491 106 I N 1.597 122.140 120.570 -0.045 0.000 2.312 106 I HA 0.065 4.237 4.170 0.003 0.000 0.291 106 I C 1.494 177.643 176.117 0.054 0.000 1.031 106 I CA -0.359 60.921 61.300 -0.034 0.000 1.293 106 I CB 0.898 38.936 38.000 0.063 0.000 1.403 106 I HN 0.222 nan 8.210 nan 0.000 0.484 107 S N 5.043 120.781 115.700 0.063 0.000 2.624 107 S HA 0.447 4.919 4.470 0.003 0.000 0.263 107 S C 1.328 175.983 174.600 0.091 0.000 1.287 107 S CA -0.046 58.194 58.200 0.067 0.000 0.990 107 S CB 1.473 64.715 63.200 0.070 0.000 0.950 107 S HN 0.677 nan 8.310 nan 0.000 0.561 108 A N 1.349 124.204 122.820 0.058 0.000 1.933 108 A HA 0.140 4.462 4.320 0.003 0.000 0.218 108 A C 2.371 180.024 177.584 0.115 0.000 1.175 108 A CA 1.797 53.871 52.037 0.061 0.000 0.628 108 A CB -1.671 17.340 19.000 0.018 0.000 0.814 108 A HN 1.325 nan 8.150 nan 0.000 0.444 109 A N -0.085 122.791 122.820 0.094 0.000 1.898 109 A HA -0.147 4.174 4.320 0.003 0.000 0.216 109 A C 1.910 179.563 177.584 0.115 0.000 1.181 109 A CA 1.547 53.640 52.037 0.094 0.000 0.620 109 A CB -0.487 18.557 19.000 0.074 0.000 0.819 109 A HN 0.640 nan 8.150 nan 0.000 0.442 110 E N -1.462 118.816 120.200 0.130 0.000 2.106 110 E HA -0.143 4.209 4.350 0.003 0.000 0.192 110 E C 1.730 178.413 176.600 0.138 0.000 0.984 110 E CA 1.057 57.539 56.400 0.136 0.000 0.806 110 E CB -0.262 29.522 29.700 0.140 0.000 0.750 110 E HN 0.685 nan 8.360 nan 0.000 0.458 111 F N 1.387 121.348 119.950 0.019 0.000 2.171 111 F HA -0.072 4.458 4.527 0.005 0.000 0.300 111 F C 2.192 177.998 175.800 0.009 0.000 1.090 111 F CA 1.538 59.534 58.000 -0.006 0.000 1.293 111 F CB -0.218 38.751 39.000 -0.052 0.000 1.013 111 F HN -0.030 nan 8.300 nan 0.000 0.486 112 G N -0.178 108.729 108.800 0.177 0.000 2.625 112 G HA2 -0.219 3.743 3.960 0.003 0.000 0.214 112 G HA3 -0.219 3.743 3.960 0.003 0.000 0.214 112 G C 1.576 176.489 174.900 0.022 0.000 1.132 112 G CA 0.340 45.501 45.100 0.101 0.000 0.782 112 G HN 0.329 nan 8.290 nan 0.000 0.538 113 K N -0.462 119.939 120.400 0.003 0.000 2.362 113 K HA 0.036 4.358 4.320 0.003 0.000 0.200 113 K C 1.946 178.512 176.600 -0.057 0.000 1.046 113 K CA 0.201 56.486 56.287 -0.004 0.000 0.952 113 K CB -0.026 32.492 32.500 0.030 0.000 0.753 113 K HN 0.319 nan 8.250 nan 0.000 0.466 114 I N 1.943 122.434 120.570 -0.132 0.000 2.830 114 I HA -0.185 3.987 4.170 0.003 0.000 0.263 114 I C 1.310 177.367 176.117 -0.100 0.000 1.230 114 I CA 0.951 62.148 61.300 -0.171 0.000 1.480 114 I CB -0.232 37.577 38.000 -0.318 0.000 1.095 114 I HN 0.132 nan 8.210 nan 0.000 0.455 115 N N 0.770 119.444 118.700 -0.043 0.000 2.166 115 N HA -0.113 4.629 4.740 0.003 0.000 0.186 115 N C 1.899 177.404 175.510 -0.009 0.000 1.019 115 N CA 1.403 54.454 53.050 0.002 0.000 0.856 115 N CB -0.641 37.868 38.487 0.037 0.000 0.993 115 N HN 0.515 nan 8.380 nan 0.000 0.426 116 G N 2.012 110.802 108.800 -0.017 0.000 2.480 116 G HA2 -0.172 3.790 3.960 0.003 0.000 0.216 116 G HA3 -0.172 3.790 3.960 0.003 0.000 0.216 116 G C -0.745 174.131 174.900 -0.039 0.000 1.200 116 G CA 0.581 45.671 45.100 -0.017 0.000 0.782 116 G HN 0.339 nan 8.290 nan 0.000 0.554 117 P HA -0.026 nan 4.420 nan 0.000 0.216 117 P C 1.937 179.173 177.300 -0.108 0.000 1.150 117 P CA 0.687 63.729 63.100 -0.097 0.000 0.837 117 P CB -0.035 31.582 31.700 -0.139 0.000 0.786 118 I N -0.458 120.042 120.570 -0.116 0.000 2.226 118 I HA -0.273 3.899 4.170 0.003 0.000 0.245 118 I C 2.461 178.513 176.117 -0.108 0.000 1.100 118 I CA 1.533 62.737 61.300 -0.159 0.000 1.374 118 I CB -0.417 37.487 38.000 -0.159 0.000 1.057 118 I HN -0.047 nan 8.210 nan 0.000 0.413 119 K N 1.380 121.757 120.400 -0.038 0.000 2.063 119 K HA -0.216 4.106 4.320 0.003 0.000 0.208 119 K C 2.120 178.720 176.600 -0.000 0.000 1.048 119 K CA 1.531 57.824 56.287 0.009 0.000 0.928 119 K CB 0.049 32.568 32.500 0.030 0.000 0.713 119 K HN 0.202 nan 8.250 nan 0.000 0.442 120 K N 0.050 120.436 120.400 -0.023 0.000 2.057 120 K HA -0.088 4.233 4.320 0.003 0.000 0.206 120 K C 2.000 178.580 176.600 -0.033 0.000 1.050 120 K CA 1.397 57.671 56.287 -0.023 0.000 0.935 120 K CB 0.006 32.487 32.500 -0.033 0.000 0.715 120 K HN 0.004 nan 8.250 nan 0.000 0.439 121 V N 1.893 121.769 119.914 -0.064 0.000 2.427 121 V HA -0.204 3.918 4.120 0.003 0.000 0.248 121 V C 2.207 178.274 176.094 -0.045 0.000 1.051 121 V CA 1.398 63.653 62.300 -0.075 0.000 1.048 121 V CB -0.398 31.351 31.823 -0.124 0.000 0.666 121 V HN 0.268 nan 8.190 nan 0.000 0.456 122 L N 0.177 121.376 121.223 -0.039 0.000 2.046 122 L HA -0.152 4.189 4.340 0.003 0.000 0.208 122 L C 2.700 179.646 176.870 0.126 0.000 1.077 122 L CA 1.580 56.450 54.840 0.051 0.000 0.747 122 L CB -0.678 41.412 42.059 0.052 0.000 0.896 122 L HN 0.366 nan 8.230 nan 0.000 0.432 123 A N -0.180 122.680 122.820 0.066 0.000 1.972 123 A HA -0.199 4.123 4.320 0.003 0.000 0.219 123 A C 2.459 180.048 177.584 0.008 0.000 1.169 123 A CA 1.722 53.786 52.037 0.045 0.000 0.635 123 A CB -0.604 18.414 19.000 0.031 0.000 0.810 123 A HN 0.539 nan 8.150 nan 0.000 0.446 124 S N -0.878 114.822 115.700 0.000 0.000 2.474 124 S HA -0.040 4.431 4.470 0.003 0.000 0.235 124 S C 1.257 175.839 174.600 -0.030 0.000 0.997 124 S CA 1.142 59.330 58.200 -0.020 0.000 0.949 124 S CB -0.048 63.136 63.200 -0.028 0.000 0.766 124 S HN 0.392 nan 8.310 nan 0.000 0.517 125 K N 1.156 121.552 120.400 -0.008 0.000 2.455 125 K HA 0.292 4.614 4.320 0.003 0.000 0.206 125 K C -0.317 176.136 176.600 -0.245 0.000 1.027 125 K CA 0.009 56.265 56.287 -0.050 0.000 1.113 125 K CB -0.413 32.153 32.500 0.109 0.000 0.850 125 K HN 0.525 nan 8.250 nan 0.000 0.503 126 N N 0.061 118.655 118.700 -0.178 0.000 2.776 126 N HA -0.185 4.557 4.740 0.003 0.000 0.250 126 N C -1.066 174.238 175.510 -0.343 0.000 1.112 126 N CA 0.345 53.252 53.050 -0.238 0.000 0.733 126 N CB -1.630 36.695 38.487 -0.271 0.000 1.097 126 N HN 0.085 nan 8.380 nan 0.000 0.558 127 F N 1.055 120.950 119.950 -0.093 0.000 2.391 127 F HA 0.534 5.062 4.527 0.001 0.000 0.359 127 F C 1.658 177.516 175.800 0.097 0.000 1.122 127 F CA -0.262 57.659 58.000 -0.131 0.000 1.120 127 F CB 0.893 39.714 39.000 -0.298 0.000 1.142 127 F HN 0.051 nan 8.300 nan 0.000 0.483 128 G N 2.068 111.103 108.800 0.391 0.000 2.516 128 G HA2 0.029 3.990 3.960 0.003 0.000 0.276 128 G HA3 0.029 3.990 3.960 0.003 0.000 0.276 128 G C 0.668 175.744 174.900 0.293 0.000 1.390 128 G CA -0.409 44.863 45.100 0.286 0.000 1.050 128 G HN 0.533 nan 8.290 nan 0.000 0.519 129 D N -0.610 119.894 120.400 0.173 0.000 2.158 129 D HA -0.140 4.502 4.640 0.003 0.000 0.197 129 D C 2.069 178.433 176.300 0.107 0.000 0.995 129 D CA 1.088 55.163 54.000 0.125 0.000 0.846 129 D CB -0.032 40.813 40.800 0.076 0.000 0.941 129 D HN 0.505 nan 8.370 nan 0.000 0.456 130 K N -0.021 120.418 120.400 0.064 0.000 2.074 130 K HA -0.206 4.116 4.320 0.003 0.000 0.209 130 K C 2.089 178.620 176.600 -0.115 0.000 1.048 130 K CA 1.192 57.431 56.287 -0.081 0.000 0.926 130 K CB -0.168 32.202 32.500 -0.216 0.000 0.713 130 K HN 0.172 nan 8.250 nan 0.000 0.444 131 Y N 0.150 120.546 120.300 0.159 0.000 2.263 131 Y HA -0.067 4.483 4.550 0.001 0.000 0.292 131 Y C 2.392 178.452 175.900 0.267 0.000 1.130 131 Y CA 1.078 59.305 58.100 0.210 0.000 1.179 131 Y CB -0.396 38.220 38.460 0.260 0.000 0.998 131 Y HN 0.190 nan 8.280 nan 0.000 0.532 132 A N 0.377 123.398 122.820 0.334 0.000 1.933 132 A HA -0.220 4.101 4.320 0.003 0.000 0.218 132 A C 1.929 179.637 177.584 0.205 0.000 1.175 132 A CA 1.942 54.133 52.037 0.258 0.000 0.628 132 A CB -0.929 18.171 19.000 0.167 0.000 0.814 132 A HN 0.608 nan 8.150 nan 0.000 0.444 133 N N 0.022 118.799 118.700 0.127 0.000 2.188 133 N HA -0.061 4.680 4.740 0.003 0.000 0.184 133 N C 1.967 177.500 175.510 0.039 0.000 1.018 133 N CA 0.865 53.954 53.050 0.065 0.000 0.858 133 N CB -0.219 38.281 38.487 0.020 0.000 0.989 133 N HN 0.506 nan 8.380 nan 0.000 0.426 134 A N 0.608 123.442 122.820 0.024 0.000 1.877 134 A HA -0.134 4.187 4.320 0.003 0.000 0.216 134 A C 1.649 179.154 177.584 -0.132 0.000 1.186 134 A CA 1.042 53.027 52.037 -0.087 0.000 0.620 134 A CB -0.975 17.943 19.000 -0.138 0.000 0.822 134 A HN 0.418 nan 8.150 nan 0.000 0.443 135 W N -0.310 120.997 121.300 0.013 0.000 2.402 135 W HA 0.041 4.704 4.660 0.004 0.000 0.286 135 W C 2.669 179.191 176.519 0.005 0.000 1.221 135 W CA 1.248 58.599 57.345 0.010 0.000 1.257 135 W CB -0.079 29.396 29.460 0.024 0.000 1.120 135 W HN 0.391 nan 8.180 nan 0.000 0.551 136 A N 0.255 123.188 122.820 0.188 0.000 1.969 136 A HA -0.183 4.139 4.320 0.003 0.000 0.218 136 A C 1.876 179.490 177.584 0.049 0.000 1.169 136 A CA 1.526 53.633 52.037 0.117 0.000 0.635 136 A CB -0.484 18.568 19.000 0.087 0.000 0.810 136 A HN 0.299 nan 8.150 nan 0.000 0.445 137 K N -0.964 119.433 120.400 -0.007 0.000 2.155 137 K HA -0.032 4.290 4.320 0.003 0.000 0.203 137 K C 1.835 178.380 176.600 -0.092 0.000 1.052 137 K CA 1.135 57.386 56.287 -0.058 0.000 0.948 137 K CB -0.250 32.194 32.500 -0.093 0.000 0.728 137 K HN 0.399 nan 8.250 nan 0.000 0.448 138 L N 0.850 122.001 121.223 -0.120 0.000 2.072 138 L HA -0.092 4.250 4.340 0.003 0.000 0.205 138 L C 1.913 178.745 176.870 -0.063 0.000 1.079 138 L CA 1.370 56.113 54.840 -0.163 0.000 0.752 138 L CB -0.198 41.696 42.059 -0.276 0.000 0.906 138 L HN -0.140 nan 8.230 nan 0.000 0.436 139 V N 0.257 120.213 119.914 0.071 0.000 2.490 139 V HA -0.258 3.864 4.120 0.003 0.000 0.250 139 V C 2.776 178.921 176.094 0.085 0.000 1.061 139 V CA 1.454 63.857 62.300 0.173 0.000 1.064 139 V CB -1.303 30.657 31.823 0.228 0.000 0.670 139 V HN 0.595 nan 8.190 nan 0.000 0.461 140 A N -0.301 122.532 122.820 0.021 0.000 2.015 140 A HA -0.116 4.206 4.320 0.003 0.000 0.219 140 A C 2.337 179.876 177.584 -0.074 0.000 1.163 140 A CA 1.708 53.736 52.037 -0.015 0.000 0.646 140 A CB -0.461 18.526 19.000 -0.022 0.000 0.806 140 A HN 0.371 nan 8.150 nan 0.000 0.448 141 V N -0.501 119.342 119.914 -0.118 0.000 2.427 141 V HA -0.198 3.924 4.120 0.003 0.000 0.248 141 V C 2.520 178.495 176.094 -0.198 0.000 1.051 141 V CA 1.900 64.099 62.300 -0.167 0.000 1.048 141 V CB -0.677 31.008 31.823 -0.231 0.000 0.666 141 V HN 0.380 nan 8.190 nan 0.000 0.456 142 V N -0.408 119.364 119.914 -0.237 0.000 2.358 142 V HA -0.281 3.841 4.120 0.003 0.000 0.246 142 V C 2.428 178.313 176.094 -0.348 0.000 1.047 142 V CA 1.806 63.900 62.300 -0.342 0.000 1.035 142 V CB -0.758 30.768 31.823 -0.496 0.000 0.658 142 V HN 0.558 nan 8.190 nan 0.000 0.452 143 Q N 0.029 119.685 119.800 -0.240 0.000 2.181 143 Q HA -0.161 4.181 4.340 0.003 0.000 0.205 143 Q C 2.315 178.247 176.000 -0.113 0.000 0.980 143 Q CA 1.599 57.309 55.803 -0.154 0.000 0.862 143 Q CB -0.391 28.330 28.738 -0.029 0.000 0.905 143 Q HN 0.684 nan 8.270 nan 0.000 0.429 144 A N 0.531 123.288 122.820 -0.105 0.000 2.121 144 A HA 0.024 4.346 4.320 0.003 0.000 0.218 144 A C 1.995 179.534 177.584 -0.075 0.000 1.154 144 A CA 1.312 53.304 52.037 -0.075 0.000 0.679 144 A CB -0.232 18.727 19.000 -0.069 0.000 0.795 144 A HN 0.351 nan 8.150 nan 0.000 0.458 145 A N -1.170 121.585 122.820 -0.108 0.000 2.308 145 A HA 0.561 4.883 4.320 0.003 0.000 0.217 145 A C 0.806 178.338 177.584 -0.087 0.000 1.216 145 A CA -0.145 51.839 52.037 -0.089 0.000 0.864 145 A CB -0.072 18.870 19.000 -0.097 0.000 0.902 145 A HN 0.394 nan 8.150 nan 0.000 0.499 146 L N 0.000 121.159 121.223 -0.106 0.000 2.949 146 L HA 0.000 4.342 4.340 0.003 0.000 0.249 146 L CA 0.000 54.791 54.840 -0.081 0.000 0.813 146 L CB 0.000 41.984 42.059 -0.124 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502