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 1yr0_1_D DATA FIRST_RESID 4 DATA SEQUENCE SVELRDATVD DLSGIXEIYN DAVVNTTAIW NEVVVDLENR KDWFAARTSR DATA SEQUENCE GFPVIVAILD GKVAGYASYG DWRAFDGYRH TREHSVYVHK DARGHGIGKR DATA SEQUENCE LXQALIDHAG GNDVHVLIAA IEAENTASIR LHESLGFRVV GRFSEVGTKF DATA SEQUENCE GRWLDLTCXE LKL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.607 174.600 0.011 0.000 1.055 4 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 4 S CB 0.000 63.193 63.200 -0.013 0.000 0.593 5 V N 3.014 122.941 119.914 0.022 0.000 2.546 5 V HA 0.649 4.769 4.120 -0.000 0.000 0.284 5 V C -0.967 175.153 176.094 0.044 0.000 1.050 5 V CA 0.303 62.629 62.300 0.042 0.000 0.981 5 V CB 1.365 33.228 31.823 0.067 0.000 0.990 5 V HN 0.416 nan 8.190 nan 0.000 0.474 6 E N 5.757 125.985 120.200 0.047 0.000 2.222 6 E HA 0.499 4.848 4.350 -0.000 0.000 0.267 6 E C -1.343 175.293 176.600 0.061 0.000 0.884 6 E CA -0.682 55.746 56.400 0.048 0.000 0.764 6 E CB 2.226 31.950 29.700 0.040 0.000 1.169 6 E HN 0.525 nan 8.360 nan 0.000 0.413 7 L N 2.733 123.995 121.223 0.065 0.000 2.322 7 L HA 0.567 4.907 4.340 -0.000 0.000 0.279 7 L C 0.361 177.276 176.870 0.075 0.000 1.036 7 L CA -0.190 54.697 54.840 0.078 0.000 0.807 7 L CB 0.900 43.008 42.059 0.082 0.000 1.226 7 L HN 0.567 nan 8.230 nan 0.000 0.433 8 R N -0.251 120.299 120.500 0.084 0.000 2.728 8 R HA 0.485 4.825 4.340 -0.000 0.000 0.274 8 R C -1.586 174.769 176.300 0.091 0.000 1.030 8 R CA -1.044 55.104 56.100 0.079 0.000 0.876 8 R CB 0.666 31.005 30.300 0.064 0.000 1.259 8 R HN 0.262 nan 8.270 nan 0.000 0.468 9 D N 0.599 121.053 120.400 0.090 0.000 2.443 9 D HA 0.303 4.943 4.640 -0.000 0.000 0.239 9 D C -0.206 176.157 176.300 0.105 0.000 1.136 9 D CA 0.566 54.627 54.000 0.103 0.000 0.879 9 D CB 1.331 42.190 40.800 0.099 0.000 1.195 9 D HN 0.624 nan 8.370 nan 0.000 0.443 10 A N 1.669 124.572 122.820 0.138 0.000 2.293 10 A HA 0.617 4.937 4.320 -0.000 0.000 0.302 10 A C 0.494 178.120 177.584 0.071 0.000 1.119 10 A CA -0.435 51.654 52.037 0.086 0.000 0.823 10 A CB 0.791 19.847 19.000 0.092 0.000 1.097 10 A HN 0.578 nan 8.150 nan 0.000 0.491 11 T N -2.187 112.300 114.554 -0.111 0.000 2.858 11 T HA 0.390 4.740 4.350 -0.000 0.000 0.285 11 T C 0.904 175.308 174.700 -0.494 0.000 1.052 11 T CA 0.176 62.177 62.100 -0.164 0.000 1.009 11 T CB 0.795 69.639 68.868 -0.040 0.000 1.241 11 T HN 1.235 nan 8.240 nan 0.000 0.542 12 V N 0.819 120.490 119.914 -0.405 0.000 2.546 12 V HA -0.150 3.970 4.120 -0.000 0.000 0.254 12 V C 1.773 177.715 176.094 -0.254 0.000 1.076 12 V CA 2.571 64.643 62.300 -0.380 0.000 1.087 12 V CB -1.124 30.620 31.823 -0.132 0.000 0.674 12 V HN 0.893 nan 8.190 nan 0.000 0.470 13 D N -0.014 120.282 120.400 -0.173 0.000 2.264 13 D HA -0.090 4.549 4.640 -0.000 0.000 0.208 13 D C 1.669 177.896 176.300 -0.121 0.000 0.966 13 D CA 1.276 55.208 54.000 -0.114 0.000 0.864 13 D CB -0.202 40.556 40.800 -0.069 0.000 0.933 13 D HN 0.588 nan 8.370 nan 0.000 0.499 14 D N -0.324 119.974 120.400 -0.169 0.000 2.354 14 D HA 0.049 4.689 4.640 -0.000 0.000 0.209 14 D C 2.208 178.404 176.300 -0.173 0.000 1.015 14 D CA -0.067 53.850 54.000 -0.138 0.000 0.867 14 D CB 0.379 41.111 40.800 -0.113 0.000 0.933 14 D HN 0.250 nan 8.370 nan 0.000 0.520 15 L N 0.786 121.871 121.223 -0.229 0.000 2.079 15 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 15 L C 2.373 179.145 176.870 -0.162 0.000 1.081 15 L CA 0.922 55.638 54.840 -0.207 0.000 0.752 15 L CB -0.437 41.506 42.059 -0.193 0.000 0.896 15 L HN -0.042 nan 8.230 nan 0.000 0.433 16 S N 0.032 115.661 115.700 -0.118 0.000 2.368 16 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 16 S C 1.998 176.557 174.600 -0.068 0.000 1.029 16 S CA 1.252 59.403 58.200 -0.082 0.000 0.988 16 S CB -0.513 62.654 63.200 -0.056 0.000 0.838 16 S HN 0.612 nan 8.310 nan 0.000 0.462 17 G N 1.080 109.844 108.800 -0.060 0.000 2.448 17 G HA2 0.106 4.066 3.960 -0.000 0.000 0.218 17 G HA3 0.106 4.066 3.960 -0.000 0.000 0.218 17 G C 0.680 175.559 174.900 -0.035 0.000 1.135 17 G CA 0.079 45.171 45.100 -0.014 0.000 0.784 17 G HN 0.361 nan 8.290 nan 0.000 0.543 21 I N 1.316 121.878 120.570 -0.013 0.000 2.286 21 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 21 I C 2.479 178.584 176.117 -0.020 0.000 1.104 21 I CA 1.316 62.600 61.300 -0.026 0.000 1.397 21 I CB -0.199 37.882 38.000 0.135 0.000 1.072 21 I HN 0.126 nan 8.210 nan 0.000 0.417 22 Y N 2.385 122.594 120.300 -0.151 0.000 2.114 22 Y HA -0.291 4.259 4.550 -0.000 0.000 0.284 22 Y C 2.453 178.261 175.900 -0.154 0.000 1.143 22 Y CA 1.838 59.782 58.100 -0.260 0.000 1.135 22 Y CB -0.323 37.914 38.460 -0.371 0.000 0.980 22 Y HN 0.160 nan 8.280 nan 0.000 0.499 23 N N 0.453 119.130 118.700 -0.038 0.000 2.166 23 N HA -0.193 4.546 4.740 -0.000 0.000 0.186 23 N C 1.527 176.971 175.510 -0.110 0.000 1.019 23 N CA 1.700 54.703 53.050 -0.078 0.000 0.856 23 N CB -0.716 37.775 38.487 0.006 0.000 0.993 23 N HN 0.572 nan 8.380 nan 0.000 0.426 24 D N 0.384 120.728 120.400 -0.094 0.000 2.144 24 D HA -0.020 4.620 4.640 -0.000 0.000 0.199 24 D C 1.733 177.989 176.300 -0.074 0.000 0.984 24 D CA 1.187 55.138 54.000 -0.081 0.000 0.834 24 D CB -0.018 40.719 40.800 -0.106 0.000 0.955 24 D HN 0.226 nan 8.370 nan 0.000 0.465 25 A N -0.230 122.527 122.820 -0.105 0.000 1.898 25 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 25 A C 2.475 180.010 177.584 -0.082 0.000 1.181 25 A CA 1.290 53.290 52.037 -0.060 0.000 0.620 25 A CB -0.746 18.245 19.000 -0.014 0.000 0.819 25 A HN 0.206 nan 8.150 nan 0.000 0.442 26 V N -0.290 119.493 119.914 -0.218 0.000 2.343 26 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 26 V C 2.522 178.592 176.094 -0.040 0.000 1.051 26 V CA 2.096 64.285 62.300 -0.186 0.000 1.036 26 V CB -0.524 31.132 31.823 -0.278 0.000 0.654 26 V HN 0.386 nan 8.190 nan 0.000 0.451 27 V N 0.109 120.015 119.914 -0.013 0.000 2.535 27 V HA -0.039 4.081 4.120 -0.000 0.000 0.246 27 V C 1.712 177.890 176.094 0.140 0.000 1.045 27 V CA 1.581 63.917 62.300 0.060 0.000 1.058 27 V CB -0.498 31.336 31.823 0.017 0.000 0.689 27 V HN 0.576 nan 8.190 nan 0.000 0.461 28 N N -0.086 118.665 118.700 0.086 0.000 2.205 28 N HA 0.082 4.822 4.740 -0.000 0.000 0.201 28 N C 0.743 176.307 175.510 0.089 0.000 1.128 28 N CA 0.774 53.855 53.050 0.052 0.000 0.867 28 N CB 1.185 39.663 38.487 -0.014 0.000 0.996 28 N HN 0.673 nan 8.380 nan 0.000 0.503 29 T N -2.631 112.036 114.554 0.188 0.000 2.742 29 T HA 0.317 4.667 4.350 -0.000 0.000 0.282 29 T C 0.786 175.660 174.700 0.290 0.000 1.025 29 T CA -0.457 61.761 62.100 0.196 0.000 1.020 29 T CB 1.528 70.457 68.868 0.101 0.000 1.317 29 T HN -0.031 nan 8.240 nan 0.000 0.538 30 T N -2.107 112.594 114.554 0.246 0.000 3.092 30 T HA 0.477 4.827 4.350 -0.000 0.000 0.258 30 T C 1.938 176.835 174.700 0.327 0.000 1.031 30 T CA 0.260 62.523 62.100 0.272 0.000 0.925 30 T CB -0.292 68.740 68.868 0.274 0.000 1.036 30 T HN 0.843 nan 8.240 nan 0.000 0.544 31 A N 1.573 124.497 122.820 0.173 0.000 2.019 31 A HA 0.348 4.668 4.320 -0.000 0.000 0.219 31 A C 0.868 178.500 177.584 0.080 0.000 1.164 31 A CA 0.562 52.643 52.037 0.074 0.000 0.644 31 A CB -0.450 18.568 19.000 0.032 0.000 0.805 31 A HN 0.670 nan 8.150 nan 0.000 0.449 32 I N -1.795 118.862 120.570 0.144 0.000 2.468 32 I HA 0.210 4.379 4.170 -0.000 0.000 0.285 32 I C -1.196 175.068 176.117 0.245 0.000 1.039 32 I CA -0.612 60.754 61.300 0.111 0.000 1.074 32 I CB 1.663 39.631 38.000 -0.054 0.000 1.228 32 I HN 0.193 nan 8.210 nan 0.000 0.436 33 W N 7.396 128.655 121.300 -0.069 0.000 1.438 33 W HA 0.280 4.940 4.660 -0.000 0.000 0.455 33 W C 0.361 176.819 176.519 -0.101 0.000 0.656 33 W CA -0.705 56.581 57.345 -0.098 0.000 2.049 33 W CB -0.995 28.425 29.460 -0.067 0.000 1.683 33 W HN 0.589 nan 8.180 nan 0.000 0.228 34 N N -1.366 117.357 118.700 0.040 0.000 3.545 34 N HA 0.148 4.888 4.740 -0.000 0.000 0.227 34 N C -0.571 174.896 175.510 -0.073 0.000 1.380 34 N CA -0.831 52.207 53.050 -0.019 0.000 0.892 34 N CB 1.189 39.697 38.487 0.034 0.000 1.441 34 N HN -0.132 nan 8.380 nan 0.000 0.497 35 E N 0.028 120.187 120.200 -0.068 0.000 2.499 35 E HA 0.200 4.550 4.350 -0.000 0.000 0.199 35 E C -0.654 175.932 176.600 -0.023 0.000 1.016 35 E CA -0.253 56.109 56.400 -0.063 0.000 0.933 35 E CB 0.879 30.537 29.700 -0.069 0.000 1.050 35 E HN 0.372 nan 8.360 nan 0.000 0.462 36 V N 2.095 122.008 119.914 -0.000 0.000 2.381 36 V HA 0.032 4.152 4.120 -0.000 0.000 0.257 36 V C 0.213 176.336 176.094 0.047 0.000 1.057 36 V CA -0.340 61.977 62.300 0.028 0.000 1.013 36 V CB 0.397 32.251 31.823 0.051 0.000 1.069 36 V HN 0.013 nan 8.190 nan 0.000 0.484 37 V N 6.937 126.868 119.914 0.029 0.000 2.397 37 V HA 0.108 4.228 4.120 -0.000 0.000 0.262 37 V C 0.541 176.665 176.094 0.050 0.000 1.047 37 V CA 0.007 62.328 62.300 0.036 0.000 1.003 37 V CB 0.980 32.811 31.823 0.014 0.000 1.037 37 V HN 0.595 nan 8.190 nan 0.000 0.480 38 V N 5.668 125.636 119.914 0.090 0.000 3.003 38 V HA 0.263 4.383 4.120 -0.000 0.000 0.305 38 V C 0.284 176.380 176.094 0.004 0.000 1.078 38 V CA -0.302 62.021 62.300 0.039 0.000 1.083 38 V CB 1.700 33.522 31.823 -0.003 0.000 1.039 38 V HN 1.058 nan 8.190 nan 0.000 0.481 39 D N 2.354 122.744 120.400 -0.017 0.000 2.414 39 D HA 0.187 4.827 4.640 -0.000 0.000 0.241 39 D C 0.866 177.142 176.300 -0.039 0.000 1.008 39 D CA -0.794 53.193 54.000 -0.022 0.000 1.001 39 D CB 1.666 42.460 40.800 -0.010 0.000 1.277 39 D HN 0.230 nan 8.370 nan 0.000 0.538 40 L N 0.700 121.901 121.223 -0.037 0.000 2.010 40 L HA -0.240 4.100 4.340 -0.000 0.000 0.219 40 L C 2.226 179.081 176.870 -0.025 0.000 1.077 40 L CA 2.355 57.169 54.840 -0.042 0.000 0.773 40 L CB -0.986 41.052 42.059 -0.035 0.000 0.892 40 L HN 0.677 nan 8.230 nan 0.000 0.436 41 E N -0.146 120.047 120.200 -0.011 0.000 2.097 41 E HA -0.294 4.056 4.350 -0.000 0.000 0.196 41 E C 2.091 178.701 176.600 0.017 0.000 1.000 41 E CA 1.751 58.154 56.400 0.005 0.000 0.804 41 E CB -0.628 29.076 29.700 0.006 0.000 0.740 41 E HN 0.633 nan 8.360 nan 0.000 0.454 42 N N 0.138 118.839 118.700 0.002 0.000 2.166 42 N HA -0.173 4.566 4.740 -0.000 0.000 0.186 42 N C 1.655 177.178 175.510 0.021 0.000 1.019 42 N CA 1.002 54.055 53.050 0.005 0.000 0.856 42 N CB -0.054 38.420 38.487 -0.022 0.000 0.993 42 N HN 0.088 nan 8.380 nan 0.000 0.426 43 R N 1.050 121.537 120.500 -0.021 0.000 2.148 43 R HA 0.018 4.358 4.340 -0.000 0.000 0.227 43 R C 2.018 178.458 176.300 0.232 0.000 1.103 43 R CA 0.515 56.629 56.100 0.024 0.000 0.983 43 R CB -0.108 30.122 30.300 -0.117 0.000 0.874 43 R HN 0.401 nan 8.270 nan 0.000 0.451 44 K N 0.486 120.967 120.400 0.134 0.000 2.001 44 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 44 K C 1.548 178.262 176.600 0.190 0.000 1.048 44 K CA 1.394 57.777 56.287 0.160 0.000 0.932 44 K CB -0.056 32.494 32.500 0.083 0.000 0.715 44 K HN 0.076 nan 8.250 nan 0.000 0.437 45 D N 0.199 120.683 120.400 0.140 0.000 2.123 45 D HA -0.198 4.442 4.640 -0.000 0.000 0.196 45 D C 1.546 177.926 176.300 0.134 0.000 0.992 45 D CA 0.873 54.937 54.000 0.107 0.000 0.833 45 D CB -0.349 40.501 40.800 0.085 0.000 0.954 45 D HN 0.319 nan 8.370 nan 0.000 0.455 46 W N 1.110 122.417 121.300 0.012 0.000 2.335 46 W HA -0.263 4.397 4.660 -0.000 0.000 0.311 46 W C 2.122 178.676 176.519 0.058 0.000 1.213 46 W CA 1.209 58.561 57.345 0.011 0.000 1.274 46 W CB -0.827 28.603 29.460 -0.050 0.000 1.148 46 W HN -0.067 nan 8.180 nan 0.000 0.498 47 F N 1.382 121.235 119.950 -0.161 0.000 2.102 47 F HA -0.116 4.411 4.527 -0.000 0.000 0.298 47 F C 2.341 177.961 175.800 -0.300 0.000 1.105 47 F CA 2.708 60.460 58.000 -0.415 0.000 1.239 47 F CB -1.146 37.782 39.000 -0.121 0.000 0.991 47 F HN -0.028 nan 8.300 nan 0.000 0.474 48 A N 0.529 123.263 122.820 -0.142 0.000 1.865 48 A HA -0.113 4.206 4.320 -0.000 0.000 0.217 48 A C 2.471 179.895 177.584 -0.267 0.000 1.191 48 A CA 2.163 54.078 52.037 -0.203 0.000 0.623 48 A CB -1.670 17.301 19.000 -0.049 0.000 0.826 48 A HN 0.513 nan 8.150 nan 0.000 0.444 49 A N -0.524 122.177 122.820 -0.199 0.000 1.892 49 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 49 A C 2.240 179.673 177.584 -0.252 0.000 1.188 49 A CA 1.852 53.785 52.037 -0.174 0.000 0.631 49 A CB -0.488 18.462 19.000 -0.084 0.000 0.822 49 A HN 0.421 nan 8.150 nan 0.000 0.447 50 R N -0.721 119.557 120.500 -0.369 0.000 2.066 50 R HA -0.060 4.280 4.340 -0.000 0.000 0.232 50 R C 2.235 178.287 176.300 -0.414 0.000 1.131 50 R CA 1.830 57.733 56.100 -0.329 0.000 0.955 50 R CB -1.733 28.250 30.300 -0.529 0.000 0.851 50 R HN 0.570 nan 8.270 nan 0.000 0.432 51 T N 1.233 115.441 114.554 -0.576 0.000 2.833 51 T HA -0.071 4.279 4.350 -0.000 0.000 0.269 51 T C 1.994 176.474 174.700 -0.366 0.000 1.054 51 T CA 1.609 63.394 62.100 -0.524 0.000 1.135 51 T CB -0.102 68.339 68.868 -0.711 0.000 0.869 51 T HN 0.228 nan 8.240 nan 0.000 0.466 52 S N 1.124 116.622 115.700 -0.337 0.000 2.368 52 S HA -0.028 4.442 4.470 -0.000 0.000 0.225 52 S C 2.007 176.420 174.600 -0.311 0.000 1.030 52 S CA 0.729 58.772 58.200 -0.262 0.000 0.999 52 S CB -0.126 62.949 63.200 -0.208 0.000 0.844 52 S HN 0.305 nan 8.310 nan 0.000 0.459 53 R N 0.659 120.880 120.500 -0.466 0.000 2.323 53 R HA 0.118 4.457 4.340 -0.000 0.000 0.198 53 R C 1.557 177.394 176.300 -0.772 0.000 0.988 53 R CA 0.647 56.304 56.100 -0.738 0.000 1.041 53 R CB -0.964 28.557 30.300 -1.297 0.000 0.926 53 R HN 0.565 nan 8.270 nan 0.000 0.476 54 G N 0.636 109.159 108.800 -0.462 0.000 2.159 54 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.256 54 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.256 54 G C -0.073 174.777 174.900 -0.083 0.000 0.977 54 G CA -0.150 44.817 45.100 -0.223 0.000 0.652 54 G HN 0.177 nan 8.290 nan 0.000 0.531 55 F N 2.175 122.031 119.950 -0.157 0.000 2.418 55 F HA 0.480 5.007 4.527 -0.000 0.000 0.341 55 F C -0.818 174.700 175.800 -0.469 0.000 1.120 55 F CA -2.798 55.008 58.000 -0.323 0.000 1.232 55 F CB 0.485 39.298 39.000 -0.312 0.000 1.175 55 F HN -0.055 nan 8.300 nan 0.000 0.569 56 P HA 0.336 nan 4.420 nan 0.000 0.279 56 P C -1.132 175.980 177.300 -0.313 0.000 1.252 56 P CA -0.317 62.461 63.100 -0.538 0.000 0.811 56 P CB 2.126 33.196 31.700 -1.050 0.000 1.035 57 V N 3.477 123.322 119.914 -0.116 0.000 2.516 57 V HA 0.291 4.411 4.120 -0.000 0.000 0.271 57 V C 0.201 176.388 176.094 0.155 0.000 0.992 57 V CA -0.287 62.059 62.300 0.077 0.000 0.857 57 V CB 0.842 32.751 31.823 0.144 0.000 1.047 57 V HN 0.414 nan 8.190 nan 0.000 0.455 58 I N 4.914 125.585 120.570 0.168 0.000 2.385 58 I HA 0.660 4.830 4.170 -0.000 0.000 0.294 58 I C -0.049 176.210 176.117 0.237 0.000 0.988 58 I CA -0.904 60.497 61.300 0.169 0.000 1.265 58 I CB 1.974 40.052 38.000 0.130 0.000 1.388 58 I HN 0.463 nan 8.210 nan 0.000 0.480 59 V N 2.410 122.439 119.914 0.192 0.000 2.769 59 V HA 0.895 5.015 4.120 -0.000 0.000 0.312 59 V C -0.205 175.980 176.094 0.153 0.000 1.061 59 V CA -0.781 61.642 62.300 0.205 0.000 0.931 59 V CB 1.666 33.583 31.823 0.158 0.000 1.010 59 V HN 0.789 nan 8.190 nan 0.000 0.433 60 A N 5.138 128.052 122.820 0.158 0.000 2.258 60 A HA 0.800 5.119 4.320 -0.000 0.000 0.316 60 A C -0.454 177.193 177.584 0.105 0.000 1.279 60 A CA -0.554 51.556 52.037 0.122 0.000 0.876 60 A CB 0.229 19.303 19.000 0.123 0.000 1.170 60 A HN 0.728 nan 8.150 nan 0.000 0.520 61 I N 3.496 124.114 120.570 0.081 0.000 2.315 61 I HA 0.394 4.564 4.170 -0.000 0.000 0.291 61 I C -0.505 175.643 176.117 0.052 0.000 1.006 61 I CA -0.532 60.804 61.300 0.061 0.000 1.265 61 I CB 0.947 38.975 38.000 0.047 0.000 1.387 61 I HN 0.560 nan 8.210 nan 0.000 0.475 62 L N 6.501 127.751 121.223 0.044 0.000 2.410 62 L HA 0.436 4.776 4.340 -0.000 0.000 0.270 62 L C -0.036 176.842 176.870 0.014 0.000 0.983 62 L CA -0.015 54.846 54.840 0.036 0.000 0.822 62 L CB 1.397 43.492 42.059 0.060 0.000 1.285 62 L HN 0.665 nan 8.230 nan 0.000 0.409 63 D N 4.033 124.437 120.400 0.008 0.000 2.708 63 D HA -0.148 4.492 4.640 -0.000 0.000 0.236 63 D C 1.152 177.450 176.300 -0.003 0.000 1.146 63 D CA 1.920 55.919 54.000 -0.002 0.000 0.662 63 D CB -0.898 39.896 40.800 -0.009 0.000 1.059 63 D HN 1.482 nan 8.370 nan 0.000 0.428 64 G N -0.644 108.158 108.800 0.004 0.000 2.180 64 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.263 64 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.263 64 G C 0.279 175.181 174.900 0.003 0.000 0.989 64 G CA 0.991 46.093 45.100 0.004 0.000 0.692 64 G HN 0.527 nan 8.290 nan 0.000 0.526 65 K N -0.447 119.953 120.400 0.001 0.000 2.340 65 K HA 0.622 4.941 4.320 -0.000 0.000 0.244 65 K C -0.055 176.557 176.600 0.021 0.000 0.973 65 K CA -0.998 55.289 56.287 -0.001 0.000 0.828 65 K CB 2.355 34.835 32.500 -0.033 0.000 1.226 65 K HN 0.042 nan 8.250 nan 0.000 0.437 66 V N 2.204 122.144 119.914 0.043 0.000 2.397 66 V HA 0.064 4.183 4.120 -0.000 0.000 0.262 66 V C 1.019 177.189 176.094 0.128 0.000 1.047 66 V CA 0.157 62.510 62.300 0.088 0.000 1.003 66 V CB 0.343 32.220 31.823 0.090 0.000 1.037 66 V HN 0.906 nan 8.190 nan 0.000 0.480 67 A N 4.187 127.079 122.820 0.121 0.000 2.345 67 A HA 0.691 5.011 4.320 -0.000 0.000 0.225 67 A C 0.960 178.668 177.584 0.207 0.000 1.243 67 A CA 0.553 52.672 52.037 0.137 0.000 0.875 67 A CB -0.048 19.005 19.000 0.088 0.000 0.929 67 A HN 1.196 nan 8.150 nan 0.000 0.502 68 G N -1.368 107.575 108.800 0.237 0.000 2.340 68 G HA2 0.489 4.449 3.960 -0.000 0.000 0.300 68 G HA3 0.489 4.449 3.960 -0.000 0.000 0.300 68 G C -1.168 173.938 174.900 0.342 0.000 1.488 68 G CA -0.087 45.168 45.100 0.258 0.000 0.878 68 G HN 1.217 nan 8.290 nan 0.000 0.618 69 Y N -1.737 118.679 120.300 0.193 0.000 2.624 69 Y HA 0.904 5.454 4.550 -0.000 0.000 0.334 69 Y C -0.407 175.660 175.900 0.278 0.000 1.155 69 Y CA -0.918 57.307 58.100 0.208 0.000 1.046 69 Y CB 1.206 39.785 38.460 0.198 0.000 1.316 69 Y HN 1.771 nan 8.280 nan 0.000 0.457 70 A N 1.451 124.450 122.820 0.298 0.000 2.566 70 A HA 0.920 5.240 4.320 -0.000 0.000 0.292 70 A C -0.922 176.850 177.584 0.315 0.000 1.112 70 A CA -0.115 52.049 52.037 0.212 0.000 0.707 70 A CB 1.693 20.783 19.000 0.150 0.000 1.302 70 A HN 1.593 nan 8.150 nan 0.000 0.409 71 S N -1.194 114.674 115.700 0.280 0.000 2.645 71 S HA 0.680 5.150 4.470 -0.000 0.000 0.268 71 S C -1.933 172.793 174.600 0.209 0.000 1.110 71 S CA -0.126 58.181 58.200 0.177 0.000 0.823 71 S CB 0.728 64.105 63.200 0.294 0.000 1.091 71 S HN 1.946 nan 8.310 nan 0.000 0.466 72 Y N -0.549 119.777 120.300 0.044 0.000 2.597 72 Y HA 0.905 5.455 4.550 -0.000 0.000 0.340 72 Y C -0.014 175.666 175.900 -0.367 0.000 1.097 72 Y CA -0.422 57.643 58.100 -0.059 0.000 1.037 72 Y CB 0.935 39.378 38.460 -0.028 0.000 1.305 72 Y HN 0.963 nan 8.280 nan 0.000 0.463 73 G N 0.097 108.799 108.800 -0.164 0.000 2.815 73 G HA2 0.340 4.299 3.960 -0.000 0.000 0.305 73 G HA3 0.340 4.299 3.960 -0.000 0.000 0.305 73 G C -1.667 173.028 174.900 -0.343 0.000 1.277 73 G CA -1.077 43.633 45.100 -0.650 0.000 0.795 73 G HN 0.606 nan 8.290 nan 0.000 0.528 74 D N -0.799 119.530 120.400 -0.118 0.000 2.400 74 D HA 0.066 4.706 4.640 -0.000 0.000 0.238 74 D C 0.102 176.442 176.300 0.066 0.000 1.157 74 D CA -0.014 54.011 54.000 0.041 0.000 0.889 74 D CB 1.736 42.589 40.800 0.089 0.000 1.199 74 D HN 0.394 nan 8.370 nan 0.000 0.436 75 W N 2.321 123.530 121.300 -0.151 0.000 2.640 75 W HA 0.114 4.773 4.660 -0.000 0.000 0.271 75 W C 0.062 176.361 176.519 -0.367 0.000 1.218 75 W CA 0.340 57.564 57.345 -0.202 0.000 1.382 75 W CB 0.571 29.943 29.460 -0.148 0.000 1.067 75 W HN 0.123 nan 8.180 nan 0.000 0.590 76 R N 0.132 120.292 120.500 -0.567 0.000 2.564 76 R HA 0.424 4.764 4.340 -0.000 0.000 0.284 76 R C -0.243 175.628 176.300 -0.715 0.000 1.031 76 R CA -0.031 55.430 56.100 -1.064 0.000 0.904 76 R CB 1.470 30.586 30.300 -1.974 0.000 1.199 76 R HN -0.120 nan 8.270 nan 0.000 0.443 77 A N 4.523 126.947 122.820 -0.660 0.000 2.711 77 A HA 0.206 4.525 4.320 -0.000 0.000 0.242 77 A C -0.383 177.296 177.584 0.159 0.000 1.607 77 A CA 0.373 52.290 52.037 -0.200 0.000 1.370 77 A CB -0.750 18.201 19.000 -0.083 0.000 0.934 77 A HN 0.516 nan 8.150 nan 0.000 0.628 78 F N -0.952 119.030 119.950 0.054 0.000 2.507 78 F HA 0.203 4.730 4.527 -0.000 0.000 0.325 78 F C 1.103 177.044 175.800 0.234 0.000 1.116 78 F CA -1.206 56.899 58.000 0.175 0.000 0.930 78 F CB 1.519 40.712 39.000 0.321 0.000 1.146 78 F HN 0.339 nan 8.300 nan 0.000 0.447 79 D N 2.707 123.299 120.400 0.320 0.000 2.221 79 D HA -0.133 4.507 4.640 -0.000 0.000 0.204 79 D C 1.981 178.374 176.300 0.155 0.000 0.982 79 D CA 1.328 55.441 54.000 0.189 0.000 0.857 79 D CB 0.156 41.021 40.800 0.107 0.000 0.934 79 D HN 0.837 nan 8.370 nan 0.000 0.475 80 G N -0.816 108.088 108.800 0.175 0.000 2.498 80 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 80 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 80 G C 0.756 175.634 174.900 -0.037 0.000 1.119 80 G CA 0.324 45.436 45.100 0.020 0.000 0.766 80 G HN 0.344 nan 8.290 nan 0.000 0.552 81 Y N 0.237 120.624 120.300 0.145 0.000 2.583 81 Y HA 0.308 4.858 4.550 -0.000 0.000 0.294 81 Y C 2.305 178.257 175.900 0.086 0.000 1.170 81 Y CA -0.767 57.430 58.100 0.162 0.000 1.265 81 Y CB 0.061 38.643 38.460 0.203 0.000 1.119 81 Y HN 0.035 nan 8.280 nan 0.000 0.522 82 R N -0.141 120.398 120.500 0.065 0.000 2.140 82 R HA -0.211 4.129 4.340 -0.000 0.000 0.250 82 R C 0.709 176.931 176.300 -0.130 0.000 1.150 82 R CA 1.807 57.839 56.100 -0.114 0.000 0.966 82 R CB -0.386 29.663 30.300 -0.418 0.000 0.869 82 R HN 0.524 nan 8.270 nan 0.000 0.445 83 H N -0.795 118.380 119.070 0.176 0.000 2.524 83 H HA 0.189 4.745 4.556 -0.000 0.000 0.280 83 H C 0.013 175.431 175.328 0.149 0.000 1.018 83 H CA 0.337 56.478 56.048 0.154 0.000 1.165 83 H CB 0.421 30.265 29.762 0.136 0.000 1.411 83 H HN -0.006 nan 8.280 nan 0.000 0.569 84 T N 2.810 117.510 114.554 0.244 0.000 2.792 84 T HA 0.473 4.823 4.350 -0.000 0.000 0.280 84 T C 0.333 175.114 174.700 0.135 0.000 0.990 84 T CA -0.829 61.385 62.100 0.191 0.000 0.960 84 T CB 1.928 71.006 68.868 0.350 0.000 0.939 84 T HN 0.087 nan 8.240 nan 0.000 0.439 85 R N 1.824 122.310 120.500 -0.023 0.000 2.744 85 R HA 0.488 4.828 4.340 -0.000 0.000 0.279 85 R C -0.593 175.668 176.300 -0.066 0.000 0.977 85 R CA -0.910 55.142 56.100 -0.079 0.000 0.906 85 R CB 1.903 32.008 30.300 -0.327 0.000 1.197 85 R HN 0.684 nan 8.270 nan 0.000 0.463 86 E N 2.782 122.999 120.200 0.029 0.000 2.166 86 E HA 0.192 4.542 4.350 -0.000 0.000 0.275 86 E C -0.655 176.036 176.600 0.152 0.000 0.941 86 E CA -0.526 55.913 56.400 0.065 0.000 0.784 86 E CB 0.790 30.560 29.700 0.117 0.000 1.115 86 E HN 0.587 nan 8.360 nan 0.000 0.399 87 H N 0.915 120.015 119.070 0.049 0.000 2.616 87 H HA 0.621 5.177 4.556 -0.000 0.000 0.353 87 H C -1.205 174.155 175.328 0.054 0.000 1.170 87 H CA -0.953 55.168 56.048 0.121 0.000 1.212 87 H CB 1.664 31.513 29.762 0.144 0.000 1.653 87 H HN 0.239 nan 8.280 nan 0.000 0.537 88 S N 0.894 116.575 115.700 -0.032 0.000 2.541 88 S HA 0.502 4.972 4.470 -0.000 0.000 0.280 88 S C -0.940 173.561 174.600 -0.165 0.000 1.112 88 S CA -0.713 57.364 58.200 -0.205 0.000 0.925 88 S CB 1.895 65.091 63.200 -0.006 0.000 1.067 88 S HN 0.522 nan 8.310 nan 0.000 0.479 89 V N 3.283 122.940 119.914 -0.429 0.000 2.638 89 V HA 0.580 4.700 4.120 -0.000 0.000 0.306 89 V C -1.815 173.934 176.094 -0.575 0.000 1.052 89 V CA -0.661 61.447 62.300 -0.320 0.000 0.885 89 V CB 1.439 33.171 31.823 -0.152 0.000 0.999 89 V HN 0.895 nan 8.190 nan 0.000 0.424 90 Y N 2.529 122.616 120.300 -0.355 0.000 2.442 90 Y HA 0.757 5.307 4.550 -0.000 0.000 0.344 90 Y C -0.260 175.554 175.900 -0.144 0.000 0.976 90 Y CA -1.081 56.849 58.100 -0.284 0.000 1.040 90 Y CB 2.273 40.485 38.460 -0.413 0.000 1.228 90 Y HN 0.349 nan 8.280 nan 0.000 0.451 91 V N 2.713 122.676 119.914 0.080 0.000 2.540 91 V HA 0.212 4.332 4.120 -0.000 0.000 0.302 91 V C -0.101 176.062 176.094 0.116 0.000 1.035 91 V CA -1.015 61.338 62.300 0.088 0.000 0.873 91 V CB 1.390 33.228 31.823 0.026 0.000 0.992 91 V HN 0.768 nan 8.190 nan 0.000 0.428 92 H N 4.168 123.275 119.070 0.062 0.000 3.094 92 H HA -0.009 4.547 4.556 -0.000 0.000 0.320 92 H C 1.316 176.649 175.328 0.009 0.000 1.000 92 H CA 1.040 57.119 56.048 0.051 0.000 1.413 92 H CB 0.821 30.615 29.762 0.053 0.000 1.405 92 H HN 0.806 nan 8.280 nan 0.000 0.586 93 K N 3.417 123.787 120.400 -0.050 0.000 2.144 93 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 93 K C 0.331 177.026 176.600 0.159 0.000 1.047 93 K CA 2.091 58.398 56.287 0.032 0.000 0.927 93 K CB 0.179 32.641 32.500 -0.063 0.000 0.716 93 K HN 0.616 nan 8.250 nan 0.000 0.454 94 D N -1.051 119.598 120.400 0.415 0.000 2.340 94 D HA 0.067 4.706 4.640 -0.000 0.000 0.217 94 D C 0.253 176.577 176.300 0.041 0.000 1.081 94 D CA 0.350 54.455 54.000 0.175 0.000 0.842 94 D CB 1.011 41.888 40.800 0.129 0.000 0.934 94 D HN 0.307 nan 8.370 nan 0.000 0.511 95 A N 0.444 123.260 122.820 -0.006 0.000 2.606 95 A HA 0.260 4.580 4.320 -0.000 0.000 0.290 95 A C 0.741 177.971 177.584 -0.591 0.000 1.174 95 A CA -0.376 51.516 52.037 -0.243 0.000 0.958 95 A CB 0.452 19.432 19.000 -0.033 0.000 1.194 95 A HN -0.106 nan 8.150 nan 0.000 0.526 96 R N -0.953 119.333 120.500 -0.357 0.000 2.615 96 R HA 0.482 4.822 4.340 -0.000 0.000 0.270 96 R C 1.344 177.445 176.300 -0.332 0.000 1.081 96 R CA 1.399 57.334 56.100 -0.275 0.000 1.154 96 R CB 0.458 30.695 30.300 -0.105 0.000 1.063 96 R HN 0.814 nan 8.270 nan 0.000 0.519 97 G N 0.355 109.073 108.800 -0.135 0.000 2.141 97 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.242 97 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.242 97 G C 0.319 175.338 174.900 0.198 0.000 0.982 97 G CA 0.520 45.633 45.100 0.021 0.000 0.662 97 G HN 0.847 nan 8.290 nan 0.000 0.527 98 H N -0.784 118.300 119.070 0.022 0.000 2.750 98 H HA 0.390 4.946 4.556 -0.000 0.000 0.263 98 H C 2.091 177.431 175.328 0.019 0.000 0.964 98 H CA 0.205 56.265 56.048 0.020 0.000 1.205 98 H CB 0.850 30.627 29.762 0.023 0.000 1.454 98 H HN 1.183 nan 8.280 nan 0.000 0.503 99 G N 1.137 110.011 108.800 0.123 0.000 2.144 99 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 99 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 99 G C 0.914 175.853 174.900 0.064 0.000 0.988 99 G CA 0.330 45.473 45.100 0.072 0.000 0.659 99 G HN 0.337 nan 8.290 nan 0.000 0.522 100 I N 0.975 121.590 120.570 0.076 0.000 2.226 100 I HA -0.042 4.128 4.170 -0.000 0.000 0.245 100 I C 2.982 179.123 176.117 0.040 0.000 1.100 100 I CA 1.671 63.013 61.300 0.069 0.000 1.374 100 I CB -0.460 37.588 38.000 0.081 0.000 1.057 100 I HN 0.282 nan 8.210 nan 0.000 0.413 101 G N 0.900 109.708 108.800 0.014 0.000 2.446 101 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.217 101 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.217 101 G C 1.712 176.597 174.900 -0.025 0.000 1.168 101 G CA 1.006 46.096 45.100 -0.017 0.000 0.771 101 G HN 0.310 nan 8.290 nan 0.000 0.551 102 K N 0.222 120.613 120.400 -0.015 0.000 2.097 102 K HA -0.029 4.290 4.320 -0.000 0.000 0.206 102 K C 2.719 179.323 176.600 0.007 0.000 1.049 102 K CA 0.792 57.070 56.287 -0.015 0.000 0.933 102 K CB -0.121 32.378 32.500 -0.002 0.000 0.717 102 K HN 0.208 nan 8.250 nan 0.000 0.442 103 R N 0.374 120.889 120.500 0.025 0.000 2.092 103 R HA -0.011 4.329 4.340 -0.000 0.000 0.231 103 R C 1.102 177.431 176.300 0.049 0.000 1.119 103 R CA 0.526 56.650 56.100 0.040 0.000 0.970 103 R CB -0.319 30.011 30.300 0.050 0.000 0.864 103 R HN 0.154 nan 8.270 nan 0.000 0.440 107 A N 1.347 124.213 122.820 0.077 0.000 1.940 107 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 107 A C 1.787 179.464 177.584 0.155 0.000 1.176 107 A CA 1.642 53.744 52.037 0.108 0.000 0.631 107 A CB -0.689 18.375 19.000 0.106 0.000 0.814 107 A HN 0.397 nan 8.150 nan 0.000 0.446 108 L N -0.738 120.576 121.223 0.152 0.000 2.109 108 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 108 L C 2.426 179.423 176.870 0.212 0.000 1.086 108 L CA 0.933 55.913 54.840 0.234 0.000 0.760 108 L CB -0.482 41.721 42.059 0.239 0.000 0.910 108 L HN 0.384 nan 8.230 nan 0.000 0.437 109 I N -0.032 120.591 120.570 0.089 0.000 2.179 109 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 109 I C 2.103 178.258 176.117 0.062 0.000 1.088 109 I CA 1.238 62.553 61.300 0.023 0.000 1.357 109 I CB -0.430 37.561 38.000 -0.015 0.000 1.051 109 I HN 0.291 nan 8.210 nan 0.000 0.409 110 D N -0.289 120.166 120.400 0.091 0.000 2.117 110 D HA -0.228 4.412 4.640 -0.000 0.000 0.197 110 D C 2.046 178.423 176.300 0.129 0.000 0.987 110 D CA 1.312 55.364 54.000 0.086 0.000 0.829 110 D CB -0.561 40.287 40.800 0.081 0.000 0.961 110 D HN 0.429 nan 8.370 nan 0.000 0.460 111 H N 1.235 120.377 119.070 0.120 0.000 2.326 111 H HA 0.027 4.583 4.556 -0.000 0.000 0.301 111 H C 1.899 177.353 175.328 0.210 0.000 1.081 111 H CA 1.728 57.877 56.048 0.168 0.000 1.334 111 H CB 0.056 29.943 29.762 0.208 0.000 1.385 111 H HN 0.051 nan 8.280 nan 0.000 0.504 112 A N 0.476 123.550 122.820 0.424 0.000 1.902 112 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 112 A C 2.800 180.436 177.584 0.086 0.000 1.181 112 A CA 1.469 53.633 52.037 0.213 0.000 0.623 112 A CB -1.284 17.630 19.000 -0.144 0.000 0.818 112 A HN 0.560 nan 8.150 nan 0.000 0.443 113 G N -0.876 107.953 108.800 0.049 0.000 2.462 113 G HA2 0.049 4.009 3.960 -0.000 0.000 0.220 113 G HA3 0.049 4.009 3.960 -0.000 0.000 0.220 113 G C 1.254 176.164 174.900 0.016 0.000 1.121 113 G CA 1.229 46.339 45.100 0.017 0.000 0.758 113 G HN 0.783 nan 8.290 nan 0.000 0.559 114 G N -0.465 108.337 108.800 0.004 0.000 3.020 114 G HA2 0.037 3.997 3.960 -0.000 0.000 0.217 114 G HA3 0.037 3.997 3.960 -0.000 0.000 0.217 114 G C 0.945 175.829 174.900 -0.027 0.000 1.144 114 G CA 0.120 45.203 45.100 -0.027 0.000 0.760 114 G HN 0.391 nan 8.290 nan 0.000 0.548 115 N N 0.896 119.610 118.700 0.024 0.000 2.380 115 N HA 0.121 4.861 4.740 -0.000 0.000 0.255 115 N C 0.061 175.667 175.510 0.159 0.000 1.158 115 N CA -0.248 52.860 53.050 0.097 0.000 0.878 115 N CB -0.186 38.440 38.487 0.232 0.000 1.138 115 N HN 0.048 nan 8.380 nan 0.000 0.509 116 D N -0.910 119.560 120.400 0.117 0.000 2.800 116 D HA -0.160 4.479 4.640 -0.000 0.000 0.232 116 D C -1.285 175.142 176.300 0.212 0.000 1.137 116 D CA 0.535 54.624 54.000 0.148 0.000 0.718 116 D CB -1.001 39.909 40.800 0.183 0.000 1.084 116 D HN 0.038 nan 8.370 nan 0.000 0.432 117 V N 1.062 121.063 119.914 0.145 0.000 2.370 117 V HA 0.206 4.326 4.120 -0.000 0.000 0.279 117 V C 1.342 177.503 176.094 0.111 0.000 1.029 117 V CA -0.360 62.009 62.300 0.116 0.000 0.870 117 V CB 1.636 33.441 31.823 -0.030 0.000 0.984 117 V HN 0.333 nan 8.190 nan 0.000 0.451 118 H N 3.629 122.719 119.070 0.033 0.000 2.486 118 H HA 0.308 4.863 4.556 -0.000 0.000 0.287 118 H C -0.073 175.218 175.328 -0.061 0.000 1.010 118 H CA 0.676 56.708 56.048 -0.026 0.000 1.324 118 H CB 1.163 30.915 29.762 -0.017 0.000 1.446 118 H HN 0.429 nan 8.280 nan 0.000 0.537 119 V N 2.044 121.902 119.914 -0.094 0.000 2.760 119 V HA 0.273 4.392 4.120 -0.000 0.000 0.309 119 V C -0.636 175.343 176.094 -0.191 0.000 1.077 119 V CA -0.750 61.420 62.300 -0.216 0.000 0.910 119 V CB 2.679 34.385 31.823 -0.195 0.000 1.008 119 V HN 0.130 nan 8.190 nan 0.000 0.424 120 L N 5.013 126.100 121.223 -0.226 0.000 2.322 120 L HA 0.615 4.954 4.340 -0.000 0.000 0.281 120 L C -1.009 175.860 176.870 -0.003 0.000 1.014 120 L CA -0.583 54.180 54.840 -0.128 0.000 0.815 120 L CB 1.777 43.766 42.059 -0.117 0.000 1.247 120 L HN 0.402 nan 8.230 nan 0.000 0.421 121 I N 2.607 123.153 120.570 -0.039 0.000 2.474 121 I HA 0.572 4.742 4.170 -0.000 0.000 0.294 121 I C 0.137 176.262 176.117 0.013 0.000 1.005 121 I CA -0.477 60.729 61.300 -0.157 0.000 1.113 121 I CB 1.845 39.350 38.000 -0.824 0.000 1.289 121 I HN 0.571 nan 8.210 nan 0.000 0.436 122 A N 4.831 127.635 122.820 -0.027 0.000 2.342 122 A HA 0.868 5.188 4.320 -0.000 0.000 0.323 122 A C -0.398 177.026 177.584 -0.266 0.000 1.125 122 A CA -0.601 51.286 52.037 -0.250 0.000 0.785 122 A CB 1.445 20.147 19.000 -0.496 0.000 1.221 122 A HN 0.803 nan 8.150 nan 0.000 0.463 123 A N 2.777 125.419 122.820 -0.296 0.000 2.399 123 A HA 0.646 4.965 4.320 -0.000 0.000 0.327 123 A C -0.797 176.587 177.584 -0.332 0.000 1.367 123 A CA -0.213 51.667 52.037 -0.261 0.000 0.842 123 A CB -0.418 18.430 19.000 -0.254 0.000 1.142 123 A HN 0.620 nan 8.150 nan 0.000 0.495 124 I N 1.162 121.566 120.570 -0.276 0.000 2.441 124 I HA 0.269 4.439 4.170 -0.000 0.000 0.295 124 I C 0.598 176.675 176.117 -0.067 0.000 0.994 124 I CA -0.478 60.689 61.300 -0.222 0.000 1.144 124 I CB 1.664 39.506 38.000 -0.263 0.000 1.314 124 I HN 0.614 nan 8.210 nan 0.000 0.445 125 E N 4.866 125.095 120.200 0.047 0.000 2.417 125 E HA 0.012 4.362 4.350 -0.000 0.000 0.261 125 E C 1.071 177.765 176.600 0.156 0.000 1.000 125 E CA 0.254 56.819 56.400 0.275 0.000 0.919 125 E CB 1.075 31.012 29.700 0.395 0.000 0.955 125 E HN 0.808 nan 8.360 nan 0.000 0.455 126 A N 5.972 128.898 122.820 0.177 0.000 2.009 126 A HA -0.227 4.093 4.320 -0.000 0.000 0.222 126 A C 1.505 179.134 177.584 0.076 0.000 1.175 126 A CA 1.659 53.762 52.037 0.110 0.000 0.651 126 A CB -0.183 18.891 19.000 0.125 0.000 0.815 126 A HN 0.672 nan 8.150 nan 0.000 0.459 127 E N -0.146 120.106 120.200 0.086 0.000 2.489 127 E HA -0.018 4.332 4.350 -0.000 0.000 0.193 127 E C 0.199 176.827 176.600 0.047 0.000 1.057 127 E CA -0.114 56.322 56.400 0.060 0.000 0.866 127 E CB -0.323 29.414 29.700 0.061 0.000 0.916 127 E HN 0.532 nan 8.360 nan 0.000 0.500 128 N N 1.957 120.685 118.700 0.047 0.000 3.050 128 N HA 0.006 4.746 4.740 -0.000 0.000 0.289 128 N C 0.429 175.946 175.510 0.012 0.000 1.209 128 N CA 0.168 53.234 53.050 0.027 0.000 1.154 128 N CB 0.127 38.626 38.487 0.020 0.000 1.444 128 N HN -0.139 nan 8.380 nan 0.000 0.529 129 T N 0.467 115.031 114.554 0.016 0.000 2.699 129 T HA -0.204 4.145 4.350 -0.000 0.000 0.268 129 T C 1.869 176.578 174.700 0.014 0.000 1.036 129 T CA 1.783 63.892 62.100 0.013 0.000 1.147 129 T CB -0.153 68.724 68.868 0.015 0.000 0.862 129 T HN 0.556 nan 8.240 nan 0.000 0.446 130 A N 1.187 124.014 122.820 0.012 0.000 1.873 130 A HA -0.173 4.146 4.320 -0.000 0.000 0.218 130 A C 2.607 180.203 177.584 0.020 0.000 1.193 130 A CA 2.422 54.466 52.037 0.011 0.000 0.629 130 A CB -1.293 17.709 19.000 0.004 0.000 0.826 130 A HN 0.467 nan 8.150 nan 0.000 0.447 131 S N -0.594 115.117 115.700 0.018 0.000 2.356 131 S HA -0.131 4.339 4.470 -0.000 0.000 0.223 131 S C 1.930 176.606 174.600 0.127 0.000 1.032 131 S CA 1.422 59.657 58.200 0.059 0.000 1.005 131 S CB -0.577 62.624 63.200 0.003 0.000 0.867 131 S HN 0.465 nan 8.310 nan 0.000 0.449 132 I N 1.538 122.121 120.570 0.023 0.000 2.118 132 I HA -0.239 3.931 4.170 -0.000 0.000 0.241 132 I C 2.785 178.941 176.117 0.065 0.000 1.070 132 I CA 1.328 62.631 61.300 0.005 0.000 1.327 132 I CB -0.401 37.592 38.000 -0.011 0.000 1.034 132 I HN 0.265 nan 8.210 nan 0.000 0.405 133 R N 0.402 120.932 120.500 0.050 0.000 2.091 133 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 133 R C 2.221 178.554 176.300 0.055 0.000 1.136 133 R CA 1.270 57.399 56.100 0.047 0.000 0.959 133 R CB -1.330 28.989 30.300 0.030 0.000 0.856 133 R HN 0.314 nan 8.270 nan 0.000 0.437 134 L N 0.770 122.022 121.223 0.049 0.000 2.012 134 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 134 L C 2.012 178.861 176.870 -0.035 0.000 1.073 134 L CA 1.983 56.819 54.840 -0.006 0.000 0.748 134 L CB -0.771 41.256 42.059 -0.052 0.000 0.891 134 L HN 0.164 nan 8.230 nan 0.000 0.431 135 H N -0.282 118.738 119.070 -0.083 0.000 2.387 135 H HA -0.087 4.469 4.556 -0.000 0.000 0.299 135 H C 2.168 177.572 175.328 0.127 0.000 1.090 135 H CA 1.766 57.737 56.048 -0.129 0.000 1.332 135 H CB -0.065 29.455 29.762 -0.403 0.000 1.386 135 H HN 0.520 nan 8.280 nan 0.000 0.516 136 E N -0.012 120.308 120.200 0.200 0.000 2.150 136 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 136 E C 2.146 178.817 176.600 0.118 0.000 0.985 136 E CA 1.199 57.696 56.400 0.162 0.000 0.814 136 E CB -0.025 29.734 29.700 0.100 0.000 0.752 136 E HN 0.501 nan 8.360 nan 0.000 0.466 137 S N 0.393 116.145 115.700 0.087 0.000 2.507 137 S HA -0.034 4.436 4.470 -0.000 0.000 0.235 137 S C 1.571 176.209 174.600 0.063 0.000 0.988 137 S CA 0.526 58.761 58.200 0.057 0.000 0.944 137 S CB -0.060 63.161 63.200 0.034 0.000 0.762 137 S HN 0.174 nan 8.310 nan 0.000 0.526 138 L N 0.576 121.868 121.223 0.114 0.000 2.910 138 L HA 0.444 4.784 4.340 -0.000 0.000 0.252 138 L C 1.585 178.511 176.870 0.094 0.000 1.195 138 L CA 0.209 55.119 54.840 0.117 0.000 1.003 138 L CB 0.142 42.299 42.059 0.163 0.000 1.328 138 L HN 0.533 nan 8.230 nan 0.000 0.540 139 G N -0.387 108.462 108.800 0.081 0.000 2.175 139 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.244 139 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.244 139 G C 0.169 175.046 174.900 -0.038 0.000 0.982 139 G CA -0.499 44.593 45.100 -0.013 0.000 0.641 139 G HN 0.149 nan 8.290 nan 0.000 0.527 140 F N 1.538 121.489 119.950 0.000 0.000 2.529 140 F HA 0.489 5.016 4.527 -0.000 0.000 0.365 140 F C 1.228 177.029 175.800 0.001 0.000 1.102 140 F CA 0.262 58.269 58.000 0.012 0.000 1.271 140 F CB 0.664 39.719 39.000 0.093 0.000 1.120 140 F HN 0.154 nan 8.300 nan 0.000 0.579 141 R N 2.500 123.075 120.500 0.126 0.000 2.460 141 R HA 0.576 4.915 4.340 -0.000 0.000 0.303 141 R C -1.494 174.851 176.300 0.075 0.000 0.968 141 R CA -0.753 55.386 56.100 0.065 0.000 0.889 141 R CB 1.345 31.645 30.300 -0.000 0.000 1.123 141 R HN 0.483 nan 8.270 nan 0.000 0.455 142 V N 5.423 125.366 119.914 0.048 0.000 2.479 142 V HA -0.001 4.119 4.120 -0.000 0.000 0.281 142 V C 1.229 177.331 176.094 0.012 0.000 1.031 142 V CA 0.013 62.330 62.300 0.028 0.000 1.038 142 V CB 1.307 33.138 31.823 0.013 0.000 0.981 142 V HN 0.741 nan 8.190 nan 0.000 0.478 143 V N 4.309 124.231 119.914 0.014 0.000 2.331 143 V HA 0.379 4.499 4.120 -0.000 0.000 0.242 143 V C 1.103 177.183 176.094 -0.024 0.000 1.034 143 V CA 1.732 64.037 62.300 0.007 0.000 1.027 143 V CB -0.157 31.687 31.823 0.035 0.000 0.667 143 V HN 1.041 nan 8.190 nan 0.000 0.457 144 G N -0.680 108.098 108.800 -0.037 0.000 2.349 144 G HA2 0.509 4.469 3.960 -0.000 0.000 0.294 144 G HA3 0.509 4.469 3.960 -0.000 0.000 0.294 144 G C -1.532 173.296 174.900 -0.120 0.000 1.380 144 G CA -0.793 44.235 45.100 -0.120 0.000 0.811 144 G HN 0.164 nan 8.290 nan 0.000 0.519 145 R N -0.015 120.382 120.500 -0.172 0.000 2.409 145 R HA 0.634 4.973 4.340 -0.000 0.000 0.313 145 R C -1.308 174.909 176.300 -0.139 0.000 0.953 145 R CA -0.687 55.373 56.100 -0.067 0.000 0.849 145 R CB 0.721 31.015 30.300 -0.009 0.000 1.171 145 R HN 0.262 nan 8.270 nan 0.000 0.458 146 F N 1.888 121.872 119.950 0.057 0.000 2.410 146 F HA 0.233 4.760 4.527 -0.000 0.000 0.348 146 F C 0.992 176.831 175.800 0.064 0.000 1.106 146 F CA -0.015 58.021 58.000 0.059 0.000 1.163 146 F CB 1.895 40.941 39.000 0.077 0.000 1.129 146 F HN 0.367 nan 8.300 nan 0.000 0.516 147 S N 2.774 118.576 115.700 0.170 0.000 2.452 147 S HA 0.194 4.664 4.470 -0.000 0.000 0.284 147 S C 0.080 174.699 174.600 0.031 0.000 1.171 147 S CA -0.447 57.802 58.200 0.082 0.000 1.064 147 S CB -0.190 63.015 63.200 0.008 0.000 0.967 147 S HN 0.741 nan 8.310 nan 0.000 0.484 148 E N 1.664 121.887 120.200 0.038 0.000 2.328 148 E HA -0.180 4.170 4.350 -0.000 0.000 0.233 148 E C 0.760 177.333 176.600 -0.045 0.000 1.219 148 E CA 0.661 57.036 56.400 -0.041 0.000 0.717 148 E CB -2.252 27.202 29.700 -0.410 0.000 1.210 148 E HN 0.656 nan 8.360 nan 0.000 0.381 149 V N -3.145 116.851 119.914 0.136 0.000 3.461 149 V HA 0.263 4.382 4.120 -0.000 0.000 0.267 149 V C 1.011 177.269 176.094 0.273 0.000 1.186 149 V CA 0.936 63.339 62.300 0.171 0.000 1.154 149 V CB 0.658 32.599 31.823 0.197 0.000 0.802 149 V HN 0.316 nan 8.190 nan 0.000 0.474 150 G N -1.087 107.836 108.800 0.204 0.000 2.658 150 G HA2 0.593 4.553 3.960 -0.000 0.000 0.292 150 G HA3 0.593 4.553 3.960 -0.000 0.000 0.292 150 G C -1.231 173.596 174.900 -0.122 0.000 1.320 150 G CA -0.108 44.947 45.100 -0.076 0.000 0.933 150 G HN 0.223 nan 8.290 nan 0.000 0.476 151 T N -0.722 113.653 114.554 -0.300 0.000 3.032 151 T HA 0.664 5.014 4.350 -0.000 0.000 0.312 151 T C -1.232 173.183 174.700 -0.475 0.000 1.078 151 T CA -0.641 61.238 62.100 -0.368 0.000 1.028 151 T CB 1.414 70.034 68.868 -0.413 0.000 1.091 151 T HN 0.712 nan 8.240 nan 0.000 0.457 152 K N 3.348 123.443 120.400 -0.509 0.000 2.578 152 K HA 0.485 4.805 4.320 -0.000 0.000 0.269 152 K C -0.905 175.418 176.600 -0.462 0.000 0.941 152 K CA -0.751 55.154 56.287 -0.638 0.000 0.847 152 K CB 0.801 32.746 32.500 -0.925 0.000 1.397 152 K HN 0.519 nan 8.250 nan 0.000 0.422 153 F N 1.245 121.089 119.950 -0.177 0.000 3.034 153 F HA -0.208 4.319 4.527 -0.000 0.000 0.286 153 F C 0.910 176.613 175.800 -0.162 0.000 0.804 153 F CA 1.539 59.453 58.000 -0.145 0.000 1.161 153 F CB -2.033 36.892 39.000 -0.125 0.000 1.317 153 F HN 0.961 nan 8.300 nan 0.000 0.453 154 G N -0.409 108.333 108.800 -0.096 0.000 2.141 154 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.242 154 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.242 154 G C 0.040 174.796 174.900 -0.240 0.000 0.982 154 G CA 0.400 45.404 45.100 -0.159 0.000 0.662 154 G HN 0.995 nan 8.290 nan 0.000 0.527 155 R N -1.960 118.376 120.500 -0.272 0.000 2.764 155 R HA 0.677 5.017 4.340 -0.000 0.000 0.270 155 R C -0.553 175.541 176.300 -0.343 0.000 1.014 155 R CA -1.702 54.206 56.100 -0.320 0.000 0.904 155 R CB 0.278 30.506 30.300 -0.121 0.000 1.236 155 R HN 0.167 nan 8.270 nan 0.000 0.466 156 W N 1.305 122.549 121.300 -0.094 0.000 2.158 156 W HA 0.487 5.147 4.660 -0.000 0.000 0.339 156 W C -0.120 176.307 176.519 -0.153 0.000 1.294 156 W CA -0.445 56.827 57.345 -0.123 0.000 1.231 156 W CB 0.526 29.948 29.460 -0.063 0.000 1.143 156 W HN 0.192 nan 8.180 nan 0.000 0.571 157 L N 2.415 123.667 121.223 0.048 0.000 2.370 157 L HA 0.392 4.732 4.340 -0.000 0.000 0.266 157 L C -0.623 176.298 176.870 0.085 0.000 1.002 157 L CA -1.129 53.654 54.840 -0.096 0.000 0.818 157 L CB 1.714 43.411 42.059 -0.603 0.000 1.325 157 L HN 0.257 nan 8.230 nan 0.000 0.418 158 D N 1.523 122.046 120.400 0.204 0.000 2.217 158 D HA 0.563 5.203 4.640 -0.000 0.000 0.248 158 D C -1.023 175.553 176.300 0.461 0.000 1.008 158 D CA -0.176 53.997 54.000 0.289 0.000 0.914 158 D CB 2.249 43.161 40.800 0.187 0.000 1.182 158 D HN 0.068 nan 8.370 nan 0.000 0.451 159 L N 1.375 122.859 121.223 0.435 0.000 2.345 159 L HA 0.379 4.719 4.340 -0.000 0.000 0.274 159 L C -0.748 176.289 176.870 0.278 0.000 0.999 159 L CA -0.195 54.835 54.840 0.316 0.000 0.849 159 L CB 1.397 43.551 42.059 0.158 0.000 1.220 159 L HN 0.209 nan 8.230 nan 0.000 0.422 160 T N 4.504 119.144 114.554 0.144 0.000 2.743 160 T HA 0.426 4.776 4.350 -0.000 0.000 0.293 160 T C -0.047 174.681 174.700 0.046 0.000 0.945 160 T CA -0.117 62.038 62.100 0.092 0.000 1.030 160 T CB 0.265 69.151 68.868 0.029 0.000 0.912 160 T HN 0.662 nan 8.240 nan 0.000 0.483 164 L N 1.575 122.486 121.223 -0.521 0.000 2.446 164 L HA 0.500 4.840 4.340 -0.000 0.000 0.268 164 L C -1.271 175.301 176.870 -0.497 0.000 0.975 164 L CA -0.342 54.027 54.840 -0.785 0.000 0.848 164 L CB 1.652 42.719 42.059 -1.653 0.000 1.225 164 L HN 0.660 nan 8.230 nan 0.000 0.410 165 K N 4.660 124.823 120.400 -0.395 0.000 2.205 165 K HA 0.564 4.884 4.320 -0.000 0.000 0.279 165 K C -0.763 175.643 176.600 -0.324 0.000 1.027 165 K CA -0.671 55.376 56.287 -0.400 0.000 0.932 165 K CB 0.737 33.012 32.500 -0.375 0.000 1.032 165 K HN 0.545 nan 8.250 nan 0.000 0.466 166 L N 0.000 121.048 121.223 -0.292 0.000 2.949 166 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 166 L CA 0.000 54.745 54.840 -0.158 0.000 0.813 166 L CB 0.000 41.996 42.059 -0.105 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502