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 1ea3_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLLTEVETYV LSIIPSGPLK AEIAQRLEDV FAGKNTDLEV LMEWLKTRPI DATA SEQUENCE LSPLTKGILG FVFTLTVPSE RGLQRRRFVQ NALNGNGDPN NMDKAVKLYR DATA SEQUENCE KLKREITFHG AKEISLSYSA GALASCMGLI YNRMGAVTTE VAFGLVCATC DATA SEQUENCE EQIADSQ 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 0.000 174.493 174.600 -0.178 0.000 1.055 2 S CA 0.000 58.139 58.200 -0.101 0.000 1.107 2 S CB 0.000 63.153 63.200 -0.079 0.000 0.593 3 L N 3.492 124.545 121.223 -0.283 0.000 1.976 3 L HA 0.145 4.486 4.340 0.001 0.000 0.209 3 L C 2.047 178.601 176.870 -0.527 0.000 1.071 3 L CA 1.779 56.302 54.840 -0.527 0.000 0.746 3 L CB -1.011 40.676 42.059 -0.619 0.000 0.890 3 L HN 0.881 nan 8.230 nan 0.000 0.432 4 L N -0.562 120.360 121.223 -0.502 0.000 2.187 4 L HA -0.214 4.126 4.340 0.001 0.000 0.213 4 L C 2.407 179.180 176.870 -0.162 0.000 1.100 4 L CA 1.651 56.166 54.840 -0.542 0.000 0.765 4 L CB -1.217 40.474 42.059 -0.613 0.000 0.904 4 L HN 0.573 nan 8.230 nan 0.000 0.437 5 T N -4.081 110.408 114.554 -0.108 0.000 2.985 5 T HA -0.096 4.254 4.350 0.001 0.000 0.266 5 T C 1.564 176.258 174.700 -0.010 0.000 1.076 5 T CA 0.712 62.805 62.100 -0.011 0.000 1.135 5 T CB -0.080 68.772 68.868 -0.027 0.000 0.890 5 T HN 0.381 nan 8.240 nan 0.000 0.480 6 E N 0.790 120.957 120.200 -0.055 0.000 2.072 6 E HA -0.039 4.312 4.350 0.001 0.000 0.190 6 E C 2.394 179.114 176.600 0.201 0.000 0.982 6 E CA 1.022 57.439 56.400 0.028 0.000 0.803 6 E CB -0.228 29.504 29.700 0.054 0.000 0.755 6 E HN 0.363 nan 8.360 nan 0.000 0.453 7 V N 1.545 121.554 119.914 0.158 0.000 2.255 7 V HA -0.298 3.823 4.120 0.001 0.000 0.247 7 V C 2.403 178.694 176.094 0.329 0.000 1.051 7 V CA 2.234 64.719 62.300 0.308 0.000 1.018 7 V CB -0.584 31.370 31.823 0.219 0.000 0.641 7 V HN 0.294 nan 8.190 nan 0.000 0.445 8 E N 0.600 120.991 120.200 0.319 0.000 2.070 8 E HA -0.295 4.056 4.350 0.001 0.000 0.197 8 E C 2.288 178.955 176.600 0.112 0.000 1.004 8 E CA 2.414 58.936 56.400 0.204 0.000 0.805 8 E CB -0.252 29.562 29.700 0.190 0.000 0.744 8 E HN 0.813 nan 8.360 nan 0.000 0.451 9 T N -1.875 112.715 114.554 0.060 0.000 2.821 9 T HA -0.180 4.171 4.350 0.001 0.000 0.267 9 T C 1.779 176.468 174.700 -0.018 0.000 1.046 9 T CA 1.258 63.341 62.100 -0.028 0.000 1.139 9 T CB -0.630 68.157 68.868 -0.135 0.000 0.871 9 T HN 0.198 nan 8.240 nan 0.000 0.454 10 Y N 1.570 121.917 120.300 0.079 0.000 2.163 10 Y HA 0.039 4.589 4.550 0.001 0.000 0.288 10 Y C 2.901 178.838 175.900 0.061 0.000 1.136 10 Y CA 0.372 58.516 58.100 0.074 0.000 1.147 10 Y CB -0.817 37.703 38.460 0.100 0.000 0.987 10 Y HN 0.060 nan 8.280 nan 0.000 0.509 11 V N -0.004 120.055 119.914 0.241 0.000 2.295 11 V HA -0.304 3.816 4.120 0.001 0.000 0.246 11 V C 2.320 178.468 176.094 0.090 0.000 1.049 11 V CA 1.751 64.134 62.300 0.138 0.000 1.024 11 V CB -0.891 30.995 31.823 0.105 0.000 0.648 11 V HN 0.357 nan 8.190 nan 0.000 0.447 12 L N 0.989 122.259 121.223 0.077 0.000 2.131 12 L HA -0.148 4.192 4.340 0.001 0.000 0.210 12 L C 2.729 179.631 176.870 0.053 0.000 1.092 12 L CA 1.635 56.508 54.840 0.055 0.000 0.759 12 L CB -0.779 41.304 42.059 0.040 0.000 0.903 12 L HN 0.569 nan 8.230 nan 0.000 0.435 13 S N 0.860 116.597 115.700 0.062 0.000 2.420 13 S HA -0.204 4.266 4.470 0.001 0.000 0.237 13 S C 1.768 176.402 174.600 0.057 0.000 1.023 13 S CA 1.422 59.657 58.200 0.057 0.000 0.991 13 S CB -0.796 62.449 63.200 0.075 0.000 0.792 13 S HN 0.662 nan 8.310 nan 0.000 0.488 14 I N -1.818 118.788 120.570 0.061 0.000 3.793 14 I HA 0.448 4.618 4.170 0.001 0.000 0.315 14 I C -0.013 176.124 176.117 0.034 0.000 1.275 14 I CA -0.369 60.958 61.300 0.044 0.000 1.214 14 I CB -0.163 37.860 38.000 0.039 0.000 1.018 14 I HN 0.107 nan 8.210 nan 0.000 0.439 15 I N 4.748 125.341 120.570 0.037 0.000 2.331 15 I HA 0.344 4.515 4.170 0.001 0.000 0.292 15 I C -2.006 174.129 176.117 0.030 0.000 0.998 15 I CA -2.069 59.252 61.300 0.034 0.000 1.267 15 I CB 0.987 39.014 38.000 0.045 0.000 1.386 15 I HN -0.026 nan 8.210 nan 0.000 0.476 16 P HA 0.109 nan 4.420 nan 0.000 0.272 16 P C -0.505 176.809 177.300 0.023 0.000 1.223 16 P CA -0.342 62.770 63.100 0.020 0.000 0.784 16 P CB 0.729 32.438 31.700 0.014 0.000 0.923 17 S N 0.083 115.795 115.700 0.021 0.000 2.568 17 S HA 0.535 5.006 4.470 0.001 0.000 0.282 17 S C 0.725 175.338 174.600 0.022 0.000 1.338 17 S CA 0.869 59.082 58.200 0.022 0.000 1.045 17 S CB 0.078 63.289 63.200 0.018 0.000 0.873 17 S HN 0.984 nan 8.310 nan 0.000 0.516 18 G N 1.858 110.674 108.800 0.026 0.000 2.368 18 G HA2 0.233 4.194 3.960 0.001 0.000 0.302 18 G HA3 0.233 4.194 3.960 0.001 0.000 0.302 18 G C -2.747 172.175 174.900 0.036 0.000 1.329 18 G CA -0.666 44.450 45.100 0.027 0.000 0.935 18 G HN 0.388 nan 8.290 nan 0.000 0.590 19 P HA -0.037 nan 4.420 nan 0.000 0.218 19 P C 2.090 179.434 177.300 0.074 0.000 1.149 19 P CA 0.784 63.914 63.100 0.049 0.000 0.817 19 P CB 0.245 31.971 31.700 0.044 0.000 0.785 20 L N 0.707 121.974 121.223 0.075 0.000 2.046 20 L HA -0.103 4.238 4.340 0.001 0.000 0.208 20 L C 2.583 179.535 176.870 0.136 0.000 1.077 20 L CA 1.949 56.855 54.840 0.110 0.000 0.747 20 L CB -1.204 40.890 42.059 0.059 0.000 0.896 20 L HN -0.179 nan 8.230 nan 0.000 0.432 21 K N -0.763 119.693 120.400 0.092 0.000 2.032 21 K HA -0.193 4.127 4.320 0.001 0.000 0.209 21 K C 2.037 178.691 176.600 0.091 0.000 1.048 21 K CA 1.406 57.747 56.287 0.089 0.000 0.927 21 K CB -0.292 32.243 32.500 0.059 0.000 0.712 21 K HN 0.455 nan 8.250 nan 0.000 0.441 22 A N 1.475 124.339 122.820 0.074 0.000 1.892 22 A HA -0.245 4.075 4.320 0.001 0.000 0.218 22 A C 1.873 179.496 177.584 0.065 0.000 1.188 22 A CA 1.978 54.049 52.037 0.057 0.000 0.631 22 A CB -0.607 18.420 19.000 0.045 0.000 0.822 22 A HN 0.495 nan 8.150 nan 0.000 0.447 23 E N -0.655 119.608 120.200 0.105 0.000 2.153 23 E HA -0.139 4.211 4.350 0.001 0.000 0.194 23 E C 1.836 178.498 176.600 0.103 0.000 0.988 23 E CA 1.110 57.574 56.400 0.106 0.000 0.811 23 E CB -0.247 29.598 29.700 0.240 0.000 0.746 23 E HN 0.738 nan 8.360 nan 0.000 0.466 24 I N 0.639 121.332 120.570 0.204 0.000 2.500 24 I HA -0.154 4.016 4.170 0.001 0.000 0.252 24 I C 2.472 178.649 176.117 0.100 0.000 1.142 24 I CA 0.483 61.919 61.300 0.227 0.000 1.451 24 I CB -0.176 37.977 38.000 0.255 0.000 1.093 24 I HN 0.043 nan 8.210 nan 0.000 0.430 25 A N 0.197 123.055 122.820 0.063 0.000 1.930 25 A HA -0.252 4.068 4.320 0.001 0.000 0.217 25 A C 2.228 179.807 177.584 -0.007 0.000 1.175 25 A CA 1.610 53.660 52.037 0.023 0.000 0.627 25 A CB -0.440 18.575 19.000 0.025 0.000 0.815 25 A HN 0.342 nan 8.150 nan 0.000 0.443 26 Q N -0.315 119.476 119.800 -0.016 0.000 2.083 26 Q HA -0.025 4.315 4.340 0.001 0.000 0.198 26 Q C 2.209 178.161 176.000 -0.081 0.000 0.969 26 Q CA 1.635 57.411 55.803 -0.046 0.000 0.838 26 Q CB -0.190 28.515 28.738 -0.055 0.000 0.900 26 Q HN 0.642 nan 8.270 nan 0.000 0.436 27 R N -0.611 119.820 120.500 -0.114 0.000 2.081 27 R HA -0.055 4.286 4.340 0.001 0.000 0.235 27 R C 2.287 178.541 176.300 -0.077 0.000 1.131 27 R CA 1.285 57.288 56.100 -0.162 0.000 0.960 27 R CB -0.334 29.802 30.300 -0.274 0.000 0.856 27 R HN 0.261 nan 8.270 nan 0.000 0.436 28 L N 0.413 121.619 121.223 -0.027 0.000 2.046 28 L HA -0.201 4.140 4.340 0.001 0.000 0.208 28 L C 2.607 179.309 176.870 -0.280 0.000 1.077 28 L CA 1.422 56.151 54.840 -0.184 0.000 0.747 28 L CB -0.397 41.516 42.059 -0.243 0.000 0.896 28 L HN 0.318 nan 8.230 nan 0.000 0.432 29 E N 0.106 120.236 120.200 -0.116 0.000 2.077 29 E HA -0.256 4.094 4.350 0.001 0.000 0.193 29 E C 1.611 178.218 176.600 0.011 0.000 0.989 29 E CA 1.590 57.975 56.400 -0.025 0.000 0.800 29 E CB 0.117 29.812 29.700 -0.009 0.000 0.746 29 E HN 0.447 nan 8.360 nan 0.000 0.452 30 D N 0.023 120.407 120.400 -0.027 0.000 2.097 30 D HA -0.130 4.511 4.640 0.001 0.000 0.197 30 D C 2.133 178.450 176.300 0.029 0.000 0.984 30 D CA 1.022 55.014 54.000 -0.014 0.000 0.826 30 D CB -0.215 40.548 40.800 -0.062 0.000 0.973 30 D HN 0.118 nan 8.370 nan 0.000 0.460 31 V N 1.162 121.089 119.914 0.021 0.000 2.287 31 V HA -0.224 3.896 4.120 0.001 0.000 0.248 31 V C 2.049 178.336 176.094 0.323 0.000 1.053 31 V CA 1.183 63.557 62.300 0.124 0.000 1.027 31 V CB -0.538 31.372 31.823 0.146 0.000 0.646 31 V HN 0.092 nan 8.190 nan 0.000 0.447 32 F N 0.302 120.301 119.950 0.082 0.000 2.771 32 F HA 0.205 4.733 4.527 0.000 0.000 0.299 32 F C 1.965 177.776 175.800 0.018 0.000 1.177 32 F CA 0.305 58.334 58.000 0.049 0.000 1.450 32 F CB -1.157 37.860 39.000 0.029 0.000 1.114 32 F HN 0.182 nan 8.300 nan 0.000 0.587 33 A N -1.087 121.849 122.820 0.194 0.000 2.390 33 A HA 0.516 4.836 4.320 0.001 0.000 0.232 33 A C 2.005 179.632 177.584 0.071 0.000 1.233 33 A CA 0.621 52.718 52.037 0.100 0.000 0.907 33 A CB -0.504 18.535 19.000 0.066 0.000 0.967 33 A HN 0.443 nan 8.150 nan 0.000 0.512 34 G N 0.190 109.045 108.800 0.090 0.000 2.179 34 G HA2 -0.325 3.635 3.960 0.001 0.000 0.260 34 G HA3 -0.325 3.635 3.960 0.001 0.000 0.260 34 G C 0.513 175.437 174.900 0.040 0.000 0.977 34 G CA 0.531 45.669 45.100 0.063 0.000 0.641 34 G HN 0.654 nan 8.290 nan 0.000 0.533 35 K N 1.406 121.826 120.400 0.032 0.000 2.024 35 K HA 0.013 4.333 4.320 0.001 0.000 0.210 35 K C 1.448 178.046 176.600 -0.003 0.000 1.181 35 K CA 0.473 56.765 56.287 0.007 0.000 1.234 35 K CB -0.838 31.658 32.500 -0.007 0.000 1.179 35 K HN 0.457 nan 8.250 nan 0.000 0.230 36 N N 0.578 119.280 118.700 0.004 0.000 1.111 36 N HA -0.299 4.441 4.740 0.001 0.000 0.131 36 N C -0.487 175.016 175.510 -0.011 0.000 0.608 36 N CA 2.112 55.161 53.050 -0.002 0.000 0.899 36 N CB -0.780 37.700 38.487 -0.013 0.000 1.303 36 N HN 0.712 nan 8.380 nan 0.000 0.543 37 T N -0.725 113.808 114.554 -0.035 0.000 2.213 37 T HA -0.038 4.312 4.350 0.001 0.000 0.609 37 T C -1.562 173.109 174.700 -0.048 0.000 1.247 37 T CA -0.089 61.973 62.100 -0.064 0.000 2.887 37 T CB -0.109 68.715 68.868 -0.074 0.000 2.217 37 T HN 0.782 nan 8.240 nan 0.000 0.470 38 D N 1.567 121.927 120.400 -0.067 0.000 2.389 38 D HA 0.320 4.960 4.640 0.001 0.000 0.256 38 D C 0.985 177.264 176.300 -0.036 0.000 1.239 38 D CA -0.639 53.339 54.000 -0.037 0.000 0.925 38 D CB 1.228 42.008 40.800 -0.033 0.000 1.145 38 D HN 0.382 nan 8.370 nan 0.000 0.542 39 L N 4.294 125.511 121.223 -0.010 0.000 2.011 39 L HA -0.227 4.113 4.340 0.001 0.000 0.225 39 L C 2.177 179.075 176.870 0.048 0.000 1.084 39 L CA 2.365 57.219 54.840 0.022 0.000 0.791 39 L CB -0.495 41.601 42.059 0.061 0.000 0.898 39 L HN 0.615 nan 8.230 nan 0.000 0.440 40 E N -1.175 119.055 120.200 0.050 0.000 2.086 40 E HA -0.276 4.074 4.350 0.001 0.000 0.205 40 E C 2.046 178.684 176.600 0.062 0.000 1.027 40 E CA 2.450 58.889 56.400 0.065 0.000 0.830 40 E CB -0.184 29.543 29.700 0.045 0.000 0.751 40 E HN 0.425 nan 8.360 nan 0.000 0.456 41 V N 1.225 121.157 119.914 0.029 0.000 2.261 41 V HA -0.276 3.844 4.120 0.001 0.000 0.246 41 V C 2.528 178.651 176.094 0.049 0.000 1.047 41 V CA 1.727 64.042 62.300 0.025 0.000 1.015 41 V CB -0.508 31.303 31.823 -0.019 0.000 0.642 41 V HN 0.387 nan 8.190 nan 0.000 0.446 42 L N -0.914 120.300 121.223 -0.015 0.000 1.990 42 L HA -0.253 4.088 4.340 0.001 0.000 0.213 42 L C 2.670 179.664 176.870 0.207 0.000 1.072 42 L CA 1.774 56.592 54.840 -0.037 0.000 0.755 42 L CB -0.342 41.524 42.059 -0.321 0.000 0.889 42 L HN 0.315 nan 8.230 nan 0.000 0.432 43 M N -0.785 118.946 119.600 0.217 0.000 2.108 43 M HA -0.239 4.241 4.480 0.001 0.000 0.261 43 M C 2.041 178.461 176.300 0.200 0.000 1.066 43 M CA 1.692 57.197 55.300 0.341 0.000 1.107 43 M CB -1.242 31.577 32.600 0.365 0.000 1.356 43 M HN 0.298 nan 8.290 nan 0.000 0.406 44 E N -0.967 119.313 120.200 0.133 0.000 2.058 44 E HA -0.255 4.096 4.350 0.001 0.000 0.194 44 E C 1.800 178.425 176.600 0.042 0.000 0.997 44 E CA 1.505 57.928 56.400 0.038 0.000 0.801 44 E CB -0.389 29.346 29.700 0.058 0.000 0.746 44 E HN 0.608 nan 8.360 nan 0.000 0.450 45 W N 1.873 123.151 121.300 -0.037 0.000 2.315 45 W HA -0.246 4.414 4.660 -0.000 0.000 0.323 45 W C 1.941 178.447 176.519 -0.022 0.000 1.233 45 W CA 1.605 58.934 57.345 -0.028 0.000 1.267 45 W CB -0.625 28.825 29.460 -0.017 0.000 1.160 45 W HN -0.028 nan 8.180 nan 0.000 0.474 46 L N 0.791 122.092 121.223 0.131 0.000 1.971 46 L HA -0.332 4.008 4.340 0.001 0.000 0.215 46 L C 2.738 179.442 176.870 -0.277 0.000 1.072 46 L CA 2.348 57.161 54.840 -0.046 0.000 0.758 46 L CB -1.069 41.221 42.059 0.385 0.000 0.889 46 L HN 0.037 nan 8.230 nan 0.000 0.433 47 K N -0.519 119.610 120.400 -0.450 0.000 2.218 47 K HA -0.208 4.113 4.320 0.001 0.000 0.205 47 K C 1.527 177.851 176.600 -0.459 0.000 1.046 47 K CA 1.872 57.657 56.287 -0.838 0.000 0.933 47 K CB -0.031 31.814 32.500 -1.091 0.000 0.728 47 K HN 0.504 nan 8.250 nan 0.000 0.454 48 T N -2.177 112.159 114.554 -0.362 0.000 3.105 48 T HA 0.247 4.597 4.350 0.001 0.000 0.253 48 T C 0.243 174.753 174.700 -0.317 0.000 1.047 48 T CA -0.594 61.335 62.100 -0.285 0.000 0.944 48 T CB 0.123 68.869 68.868 -0.205 0.000 1.016 48 T HN -0.084 nan 8.240 nan 0.000 0.544 49 R N 3.124 123.367 120.500 -0.427 0.000 2.389 49 R HA 0.503 4.843 4.340 0.001 0.000 0.295 49 R C -2.769 173.388 176.300 -0.239 0.000 1.075 49 R CA -2.353 53.495 56.100 -0.420 0.000 1.005 49 R CB -0.003 29.939 30.300 -0.597 0.000 0.987 49 R HN 0.268 nan 8.270 nan 0.000 0.452 50 P HA 0.283 nan 4.420 nan 0.000 0.286 50 P C -0.045 177.203 177.300 -0.087 0.000 1.261 50 P CA -0.396 62.639 63.100 -0.109 0.000 0.821 50 P CB 0.785 32.436 31.700 -0.082 0.000 1.013 51 I N -1.918 118.614 120.570 -0.062 0.000 5.442 51 I HA -0.238 3.932 4.170 0.001 0.000 0.157 51 I C 0.003 176.096 176.117 -0.040 0.000 1.809 51 I CA 0.734 62.008 61.300 -0.042 0.000 1.642 51 I CB -2.115 35.865 38.000 -0.033 0.000 3.315 51 I HN 0.430 nan 8.210 nan 0.000 0.201 52 L N 2.296 123.484 121.223 -0.058 0.000 2.305 52 L HA 0.265 4.605 4.340 0.001 0.000 0.281 52 L C 1.146 178.001 176.870 -0.026 0.000 1.085 52 L CA 0.089 54.903 54.840 -0.044 0.000 0.813 52 L CB 1.389 43.405 42.059 -0.071 0.000 1.157 52 L HN 0.388 nan 8.230 nan 0.000 0.436 53 S N 3.515 119.208 115.700 -0.011 0.000 2.549 53 S HA 0.188 4.659 4.470 0.001 0.000 0.279 53 S C -1.791 172.812 174.600 0.006 0.000 1.321 53 S CA -1.087 57.110 58.200 -0.005 0.000 1.054 53 S CB 1.151 64.349 63.200 -0.004 0.000 0.899 53 S HN 0.437 nan 8.310 nan 0.000 0.497 54 P HA -0.189 nan 4.420 nan 0.000 0.217 54 P C 1.763 179.078 177.300 0.024 0.000 1.158 54 P CA 0.853 63.976 63.100 0.038 0.000 0.887 54 P CB -0.004 31.714 31.700 0.030 0.000 0.792 55 L N -0.749 120.472 121.223 -0.003 0.000 1.990 55 L HA -0.201 4.140 4.340 0.001 0.000 0.213 55 L C 1.848 178.700 176.870 -0.030 0.000 1.072 55 L CA 2.509 57.332 54.840 -0.028 0.000 0.755 55 L CB -1.356 40.686 42.059 -0.029 0.000 0.889 55 L HN 0.075 nan 8.230 nan 0.000 0.432 56 T N -0.155 114.392 114.554 -0.012 0.000 2.803 56 T HA -0.195 4.155 4.350 0.001 0.000 0.269 56 T C 1.834 176.540 174.700 0.009 0.000 1.052 56 T CA 1.329 63.425 62.100 -0.006 0.000 1.136 56 T CB -0.051 68.820 68.868 0.005 0.000 0.864 56 T HN 0.383 nan 8.240 nan 0.000 0.467 57 K N 0.469 120.895 120.400 0.043 0.000 2.103 57 K HA 0.036 4.357 4.320 0.001 0.000 0.204 57 K C 2.697 179.332 176.600 0.058 0.000 1.052 57 K CA 1.030 57.393 56.287 0.127 0.000 0.945 57 K CB -0.380 32.268 32.500 0.247 0.000 0.722 57 K HN 0.357 nan 8.250 nan 0.000 0.443 58 G N 1.659 110.435 108.800 -0.040 0.000 2.418 58 G HA2 -0.214 3.746 3.960 0.001 0.000 0.217 58 G HA3 -0.214 3.746 3.960 0.001 0.000 0.217 58 G C 1.518 176.329 174.900 -0.149 0.000 1.158 58 G CA 0.545 45.536 45.100 -0.182 0.000 0.771 58 G HN 0.117 nan 8.290 nan 0.000 0.545 59 I N 0.135 120.641 120.570 -0.107 0.000 2.252 59 I HA -0.091 4.079 4.170 0.001 0.000 0.245 59 I C 2.675 178.751 176.117 -0.069 0.000 1.102 59 I CA 0.597 61.834 61.300 -0.105 0.000 1.385 59 I CB -0.129 37.815 38.000 -0.094 0.000 1.064 59 I HN 0.135 nan 8.210 nan 0.000 0.414 60 L N 0.185 121.347 121.223 -0.102 0.000 2.044 60 L HA -0.086 4.254 4.340 0.001 0.000 0.205 60 L C 2.687 179.391 176.870 -0.276 0.000 1.075 60 L CA 1.530 56.201 54.840 -0.281 0.000 0.747 60 L CB -1.049 40.900 42.059 -0.183 0.000 0.903 60 L HN 0.278 nan 8.230 nan 0.000 0.435 61 G N -0.498 108.285 108.800 -0.028 0.000 2.442 61 G HA2 -0.337 3.623 3.960 0.001 0.000 0.219 61 G HA3 -0.337 3.623 3.960 0.001 0.000 0.219 61 G C 1.503 176.421 174.900 0.030 0.000 1.141 61 G CA 0.636 45.773 45.100 0.062 0.000 0.763 61 G HN 0.291 nan 8.290 nan 0.000 0.554 62 F N 1.070 120.895 119.950 -0.208 0.000 2.113 62 F HA -0.045 4.483 4.527 0.001 0.000 0.297 62 F C 2.677 178.451 175.800 -0.043 0.000 1.103 62 F CA 1.288 59.203 58.000 -0.141 0.000 1.248 62 F CB -0.225 38.662 39.000 -0.188 0.000 0.999 62 F HN 0.004 nan 8.300 nan 0.000 0.475 63 V N -0.106 119.930 119.914 0.204 0.000 2.343 63 V HA -0.294 3.827 4.120 0.001 0.000 0.247 63 V C 2.268 178.480 176.094 0.197 0.000 1.051 63 V CA 1.834 64.236 62.300 0.170 0.000 1.036 63 V CB -0.875 31.012 31.823 0.107 0.000 0.654 63 V HN 0.252 nan 8.190 nan 0.000 0.451 64 F N 0.674 120.729 119.950 0.175 0.000 2.269 64 F HA -0.113 4.414 4.527 0.000 0.000 0.301 64 F C 2.524 178.380 175.800 0.094 0.000 1.082 64 F CA 1.500 59.588 58.000 0.146 0.000 1.360 64 F CB -1.623 37.458 39.000 0.134 0.000 1.041 64 F HN 0.122 nan 8.300 nan 0.000 0.512 65 T N 0.212 114.892 114.554 0.209 0.000 2.904 65 T HA -0.090 4.261 4.350 0.001 0.000 0.267 65 T C 2.037 176.723 174.700 -0.023 0.000 1.059 65 T CA 0.635 62.785 62.100 0.083 0.000 1.137 65 T CB -0.380 68.528 68.868 0.066 0.000 0.879 65 T HN 0.059 nan 8.240 nan 0.000 0.467 66 L N 1.601 122.764 121.223 -0.101 0.000 1.973 66 L HA 0.043 4.383 4.340 0.001 0.000 0.208 66 L C 1.854 178.730 176.870 0.009 0.000 1.073 66 L CA 1.582 56.313 54.840 -0.181 0.000 0.746 66 L CB -1.101 40.718 42.059 -0.399 0.000 0.891 66 L HN 0.372 nan 8.230 nan 0.000 0.433 67 T N -3.832 110.835 114.554 0.188 0.000 2.833 67 T HA 0.174 4.524 4.350 0.001 0.000 0.312 67 T C 0.836 175.666 174.700 0.217 0.000 1.085 67 T CA -0.001 62.271 62.100 0.286 0.000 0.955 67 T CB 0.140 69.312 68.868 0.505 0.000 1.353 67 T HN 0.386 nan 8.240 nan 0.000 0.544 68 V N 2.042 122.081 119.914 0.208 0.000 5.571 68 V HA -0.130 3.990 4.120 0.001 0.000 0.179 68 V C -1.583 174.571 176.094 0.099 0.000 0.722 68 V CA 0.501 62.883 62.300 0.137 0.000 0.545 68 V CB -1.568 30.331 31.823 0.127 0.000 0.179 68 V HN 0.861 nan 8.190 nan 0.000 0.421 69 P HA -0.135 nan 4.420 nan 0.000 0.211 69 P C 1.318 178.642 177.300 0.039 0.000 1.181 69 P CA 2.034 65.161 63.100 0.045 0.000 0.929 69 P CB -0.132 31.585 31.700 0.030 0.000 0.789 70 S N -0.671 115.048 115.700 0.032 0.000 3.246 70 S HA -0.281 4.190 4.470 0.001 0.000 0.397 70 S C 1.213 175.826 174.600 0.022 0.000 0.944 70 S CA 1.089 59.303 58.200 0.023 0.000 1.198 70 S CB -1.753 61.460 63.200 0.021 0.000 0.874 70 S HN 0.604 nan 8.310 nan 0.000 0.459 71 E N 1.321 121.532 120.200 0.019 0.000 2.011 71 E HA 0.041 4.392 4.350 0.001 0.000 0.191 71 E C 0.539 177.146 176.600 0.012 0.000 0.980 71 E CA 0.032 56.443 56.400 0.018 0.000 0.814 71 E CB -0.143 29.561 29.700 0.007 0.000 0.775 71 E HN 0.466 nan 8.360 nan 0.000 0.454 72 R N 0.089 120.592 120.500 0.006 0.000 3.122 72 R HA -0.104 4.237 4.340 0.001 0.000 0.262 72 R C 0.481 176.782 176.300 0.002 0.000 1.035 72 R CA 0.049 56.151 56.100 0.004 0.000 0.685 72 R CB -2.247 28.057 30.300 0.007 0.000 1.254 72 R HN 0.828 nan 8.270 nan 0.000 0.398 73 G N -0.058 108.739 108.800 -0.004 0.000 2.168 73 G HA2 -0.346 3.615 3.960 0.001 0.000 0.263 73 G HA3 -0.346 3.615 3.960 0.001 0.000 0.263 73 G C 0.385 175.282 174.900 -0.005 0.000 0.977 73 G CA 0.380 45.475 45.100 -0.007 0.000 0.659 73 G HN 0.326 nan 8.290 nan 0.000 0.533 74 L N 0.535 121.759 121.223 0.001 0.000 2.514 74 L HA 0.154 4.494 4.340 0.001 0.000 0.280 74 L C 1.337 178.205 176.870 -0.003 0.000 1.223 74 L CA 0.313 55.160 54.840 0.011 0.000 0.864 74 L CB 0.338 42.413 42.059 0.027 0.000 1.118 74 L HN 0.399 nan 8.230 nan 0.000 0.494 75 Q N 2.696 122.502 119.800 0.009 0.000 2.318 75 Q HA 0.352 4.692 4.340 0.001 0.000 0.222 75 Q C -0.506 175.493 176.000 -0.001 0.000 1.003 75 Q CA -0.800 55.000 55.803 -0.005 0.000 0.936 75 Q CB 0.814 29.560 28.738 0.013 0.000 1.204 75 Q HN 0.464 nan 8.270 nan 0.000 0.524 76 R N 0.888 121.363 120.500 -0.042 0.000 2.438 76 R HA 0.193 4.533 4.340 0.001 0.000 0.287 76 R C -0.348 176.023 176.300 0.118 0.000 1.077 76 R CA -0.450 55.625 56.100 -0.042 0.000 1.034 76 R CB 0.509 30.691 30.300 -0.197 0.000 0.993 76 R HN 0.188 nan 8.270 nan 0.000 0.459 77 R N 3.095 123.733 120.500 0.231 0.000 2.242 77 R HA 0.081 4.422 4.340 0.001 0.000 0.334 77 R C 0.939 177.311 176.300 0.120 0.000 1.071 77 R CA -0.259 55.952 56.100 0.185 0.000 0.922 77 R CB 0.689 31.074 30.300 0.142 0.000 1.023 77 R HN 0.504 nan 8.270 nan 0.000 0.458 78 R N 1.984 122.579 120.500 0.159 0.000 2.154 78 R HA -0.191 4.150 4.340 0.001 0.000 0.248 78 R C 1.795 178.162 176.300 0.112 0.000 1.155 78 R CA 1.610 57.785 56.100 0.126 0.000 0.979 78 R CB -0.442 29.933 30.300 0.124 0.000 0.869 78 R HN 0.587 nan 8.270 nan 0.000 0.452 79 F N -0.843 119.137 119.950 0.050 0.000 2.451 79 F HA -0.030 4.497 4.527 -0.000 0.000 0.299 79 F C 1.701 177.496 175.800 -0.009 0.000 1.101 79 F CA 0.406 58.417 58.000 0.018 0.000 1.436 79 F CB -0.422 38.587 39.000 0.015 0.000 1.074 79 F HN -0.282 nan 8.300 nan 0.000 0.553 80 V N 0.635 120.074 119.914 -0.792 0.000 2.426 80 V HA -0.149 3.971 4.120 0.001 0.000 0.242 80 V C 2.421 178.263 176.094 -0.419 0.000 1.036 80 V CA 1.621 63.443 62.300 -0.798 0.000 1.044 80 V CB -0.654 30.543 31.823 -1.045 0.000 0.688 80 V HN 0.326 nan 8.190 nan 0.000 0.462 81 Q N 0.355 120.048 119.800 -0.178 0.000 2.061 81 Q HA -0.209 4.131 4.340 0.001 0.000 0.204 81 Q C 2.192 178.179 176.000 -0.021 0.000 0.984 81 Q CA 1.788 57.597 55.803 0.010 0.000 0.846 81 Q CB -0.243 28.576 28.738 0.134 0.000 0.902 81 Q HN 0.627 nan 8.270 nan 0.000 0.421 82 N N 0.566 119.257 118.700 -0.015 0.000 2.142 82 N HA -0.121 4.619 4.740 0.001 0.000 0.186 82 N C 1.648 177.146 175.510 -0.019 0.000 1.023 82 N CA 1.390 54.440 53.050 0.001 0.000 0.852 82 N CB -0.349 38.157 38.487 0.031 0.000 0.998 82 N HN 0.221 nan 8.380 nan 0.000 0.424 83 A N 0.999 123.796 122.820 -0.039 0.000 2.015 83 A HA 0.015 4.336 4.320 0.001 0.000 0.219 83 A C 2.325 179.867 177.584 -0.070 0.000 1.163 83 A CA 0.750 52.762 52.037 -0.042 0.000 0.646 83 A CB -0.381 18.597 19.000 -0.036 0.000 0.806 83 A HN 0.162 nan 8.150 nan 0.000 0.448 84 L N -0.881 120.283 121.223 -0.099 0.000 2.130 84 L HA -0.048 4.292 4.340 0.001 0.000 0.200 84 L C 1.631 178.465 176.870 -0.060 0.000 1.075 84 L CA 0.731 55.510 54.840 -0.101 0.000 0.768 84 L CB -0.614 41.368 42.059 -0.128 0.000 0.933 84 L HN 0.256 nan 8.230 nan 0.000 0.451 85 N N 0.807 119.486 118.700 -0.035 0.000 2.588 85 N HA -0.109 4.631 4.740 0.001 0.000 0.190 85 N C 1.531 177.027 175.510 -0.023 0.000 1.094 85 N CA 1.069 54.106 53.050 -0.021 0.000 0.921 85 N CB -0.400 38.084 38.487 -0.005 0.000 0.959 85 N HN 0.485 nan 8.380 nan 0.000 0.448 86 G N 1.017 109.800 108.800 -0.028 0.000 2.300 86 G HA2 -0.433 3.528 3.960 0.001 0.000 0.267 86 G HA3 -0.433 3.528 3.960 0.001 0.000 0.267 86 G C -0.034 174.859 174.900 -0.012 0.000 0.980 86 G CA 0.631 45.718 45.100 -0.022 0.000 0.635 86 G HN 0.623 nan 8.290 nan 0.000 0.552 87 N N -0.642 118.052 118.700 -0.009 0.000 2.525 87 N HA 0.117 4.857 4.740 0.001 0.000 0.283 87 N C 0.543 176.050 175.510 -0.005 0.000 1.259 87 N CA 1.091 54.139 53.050 -0.004 0.000 0.689 87 N CB -0.908 37.580 38.487 0.002 0.000 0.899 87 N HN 2.239 nan 8.380 nan 0.000 0.541 88 G N 1.367 110.164 108.800 -0.006 0.000 2.767 88 G HA2 0.149 4.110 3.960 0.001 0.000 0.686 88 G HA3 0.149 4.110 3.960 0.001 0.000 0.686 88 G C -0.800 174.096 174.900 -0.007 0.000 1.213 88 G CA 0.149 45.245 45.100 -0.006 0.000 0.803 88 G HN 0.876 nan 8.290 nan 0.000 0.603 89 D N 1.624 122.020 120.400 -0.006 0.000 3.528 89 D HA 0.033 4.673 4.640 0.001 0.000 0.117 89 D C -2.010 174.288 176.300 -0.004 0.000 0.787 89 D CA -0.096 53.901 54.000 -0.005 0.000 2.073 89 D CB -0.408 40.389 40.800 -0.005 0.000 0.562 89 D HN 0.452 nan 8.370 nan 0.000 0.926 90 P HA 0.256 nan 4.420 nan 0.000 0.272 90 P C 0.983 178.284 177.300 0.002 0.000 1.243 90 P CA 0.072 63.171 63.100 -0.002 0.000 0.803 90 P CB 0.479 32.179 31.700 -0.001 0.000 0.974 91 N N -0.651 118.052 118.700 0.005 0.000 3.417 91 N HA -0.266 4.475 4.740 0.001 0.000 0.217 91 N C 1.378 176.899 175.510 0.018 0.000 0.446 91 N CA 1.747 54.804 53.050 0.012 0.000 2.117 91 N CB -1.851 36.642 38.487 0.010 0.000 1.542 91 N HN 0.540 nan 8.380 nan 0.000 0.357 92 N N 0.836 119.548 118.700 0.019 0.000 2.238 92 N HA -0.292 4.449 4.740 0.001 0.000 0.200 92 N C 1.764 177.284 175.510 0.017 0.000 0.968 92 N CA 2.478 55.543 53.050 0.025 0.000 0.922 92 N CB -0.206 38.288 38.487 0.012 0.000 1.059 92 N HN 0.422 nan 8.380 nan 0.000 0.551 93 M N 0.816 120.417 119.600 0.002 0.000 2.213 93 M HA -0.141 4.340 4.480 0.001 0.000 0.263 93 M C 1.610 177.907 176.300 -0.006 0.000 1.062 93 M CA 1.596 56.889 55.300 -0.011 0.000 1.105 93 M CB -0.206 32.384 32.600 -0.017 0.000 1.385 93 M HN 0.107 nan 8.290 nan 0.000 0.417 94 D N -0.193 120.214 120.400 0.010 0.000 2.117 94 D HA -0.189 4.452 4.640 0.001 0.000 0.198 94 D C 1.628 177.956 176.300 0.046 0.000 0.982 94 D CA 1.241 55.254 54.000 0.021 0.000 0.828 94 D CB 0.049 40.863 40.800 0.024 0.000 0.967 94 D HN 0.457 nan 8.370 nan 0.000 0.464 95 K N 0.391 120.835 120.400 0.072 0.000 2.097 95 K HA -0.041 4.279 4.320 0.001 0.000 0.205 95 K C 2.277 178.901 176.600 0.040 0.000 1.050 95 K CA 0.856 57.234 56.287 0.151 0.000 0.938 95 K CB -0.057 32.590 32.500 0.245 0.000 0.718 95 K HN 0.067 nan 8.250 nan 0.000 0.442 96 A N 1.218 124.028 122.820 -0.015 0.000 1.908 96 A HA -0.149 4.172 4.320 0.001 0.000 0.218 96 A C 2.381 179.939 177.584 -0.044 0.000 1.181 96 A CA 1.554 53.544 52.037 -0.078 0.000 0.627 96 A CB -0.756 18.209 19.000 -0.058 0.000 0.818 96 A HN 0.067 nan 8.150 nan 0.000 0.445 97 V N 0.160 120.065 119.914 -0.015 0.000 2.343 97 V HA -0.297 3.824 4.120 0.001 0.000 0.247 97 V C 2.447 178.590 176.094 0.082 0.000 1.051 97 V CA 2.427 64.736 62.300 0.015 0.000 1.036 97 V CB -0.716 31.102 31.823 -0.008 0.000 0.654 97 V HN 0.569 nan 8.190 nan 0.000 0.451 98 K N -0.326 120.108 120.400 0.058 0.000 2.097 98 K HA -0.173 4.148 4.320 0.001 0.000 0.206 98 K C 2.093 178.711 176.600 0.029 0.000 1.049 98 K CA 1.392 57.726 56.287 0.078 0.000 0.933 98 K CB -0.383 32.197 32.500 0.133 0.000 0.717 98 K HN 0.297 nan 8.250 nan 0.000 0.442 99 L N 0.470 121.618 121.223 -0.125 0.000 2.056 99 L HA -0.177 4.164 4.340 0.001 0.000 0.207 99 L C 2.172 178.974 176.870 -0.112 0.000 1.078 99 L CA 1.598 56.258 54.840 -0.299 0.000 0.749 99 L CB -0.797 40.834 42.059 -0.713 0.000 0.901 99 L HN 0.177 nan 8.230 nan 0.000 0.433 100 Y N 0.466 120.676 120.300 -0.150 0.000 2.193 100 Y HA -0.290 4.261 4.550 0.001 0.000 0.285 100 Y C 2.612 178.479 175.900 -0.055 0.000 1.166 100 Y CA 2.021 60.069 58.100 -0.088 0.000 1.181 100 Y CB -0.161 38.261 38.460 -0.063 0.000 0.976 100 Y HN 0.184 nan 8.280 nan 0.000 0.520 101 R N 0.015 120.531 120.500 0.027 0.000 2.115 101 R HA -0.082 4.258 4.340 0.001 0.000 0.226 101 R C 2.204 178.451 176.300 -0.088 0.000 1.100 101 R CA 1.522 57.602 56.100 -0.033 0.000 0.980 101 R CB -0.066 30.272 30.300 0.062 0.000 0.875 101 R HN 0.337 nan 8.270 nan 0.000 0.445 102 K N 0.376 120.735 120.400 -0.067 0.000 2.044 102 K HA -0.005 4.315 4.320 0.001 0.000 0.204 102 K C 2.003 178.546 176.600 -0.095 0.000 1.049 102 K CA 0.895 57.150 56.287 -0.053 0.000 0.945 102 K CB -0.022 32.471 32.500 -0.012 0.000 0.724 102 K HN 0.099 nan 8.250 nan 0.000 0.440 103 L N 1.402 122.542 121.223 -0.139 0.000 2.127 103 L HA -0.193 4.147 4.340 0.001 0.000 0.211 103 L C 2.079 178.846 176.870 -0.173 0.000 1.089 103 L CA 1.311 56.063 54.840 -0.147 0.000 0.757 103 L CB -0.451 41.512 42.059 -0.159 0.000 0.899 103 L HN 0.152 nan 8.230 nan 0.000 0.434 104 K N 0.194 120.437 120.400 -0.261 0.000 2.280 104 K HA -0.145 4.176 4.320 0.001 0.000 0.202 104 K C 1.995 178.518 176.600 -0.129 0.000 1.047 104 K CA 1.058 57.199 56.287 -0.244 0.000 0.942 104 K CB -0.064 32.246 32.500 -0.317 0.000 0.739 104 K HN 0.364 nan 8.250 nan 0.000 0.457 105 R N 0.414 120.856 120.500 -0.097 0.000 2.280 105 R HA 0.068 4.409 4.340 0.001 0.000 0.195 105 R C 0.334 176.611 176.300 -0.039 0.000 0.935 105 R CA 0.208 56.275 56.100 -0.055 0.000 1.033 105 R CB 0.307 30.584 30.300 -0.039 0.000 0.964 105 R HN 0.117 nan 8.270 nan 0.000 0.489 106 E N 0.331 120.504 120.200 -0.046 0.000 2.312 106 E HA 0.162 4.513 4.350 0.001 0.000 0.259 106 E C 0.841 177.434 176.600 -0.011 0.000 1.122 106 E CA -0.179 56.207 56.400 -0.024 0.000 0.922 106 E CB 1.258 30.941 29.700 -0.030 0.000 1.109 106 E HN -0.058 nan 8.360 nan 0.000 0.442 107 I N -0.580 119.998 120.570 0.013 0.000 5.061 107 I HA -0.049 4.121 4.170 0.001 0.000 0.336 107 I C 0.864 177.019 176.117 0.063 0.000 1.247 107 I CA 0.466 61.784 61.300 0.030 0.000 1.418 107 I CB 0.242 38.259 38.000 0.028 0.000 1.467 107 I HN 0.444 nan 8.210 nan 0.000 0.510 108 T N -2.367 112.232 114.554 0.076 0.000 2.944 108 T HA 0.354 4.705 4.350 0.001 0.000 0.284 108 T C 0.834 175.626 174.700 0.155 0.000 1.010 108 T CA -0.484 61.697 62.100 0.133 0.000 1.025 108 T CB 2.002 70.959 68.868 0.149 0.000 1.079 108 T HN 0.036 nan 8.240 nan 0.000 0.516 109 F N 1.177 121.158 119.950 0.052 0.000 2.075 109 F HA -0.052 4.475 4.527 0.000 0.000 0.297 109 F C 2.301 178.050 175.800 -0.086 0.000 1.113 109 F CA 1.739 59.726 58.000 -0.023 0.000 1.218 109 F CB -0.646 38.295 39.000 -0.099 0.000 0.984 109 F HN 0.795 nan 8.300 nan 0.000 0.472 110 H N -0.589 118.536 119.070 0.092 0.000 2.389 110 H HA 0.043 4.600 4.556 0.001 0.000 0.299 110 H C 2.496 177.774 175.328 -0.082 0.000 1.081 110 H CA 1.330 57.357 56.048 -0.036 0.000 1.345 110 H CB -0.923 28.913 29.762 0.123 0.000 1.393 110 H HN 0.424 nan 8.280 nan 0.000 0.520 111 G N 0.266 109.112 108.800 0.077 0.000 2.421 111 G HA2 -0.271 3.690 3.960 0.001 0.000 0.216 111 G HA3 -0.271 3.690 3.960 0.001 0.000 0.216 111 G C 1.933 176.808 174.900 -0.042 0.000 1.171 111 G CA 0.914 46.029 45.100 0.026 0.000 0.775 111 G HN 0.516 nan 8.290 nan 0.000 0.543 112 A N 0.611 123.379 122.820 -0.087 0.000 1.902 112 A HA -0.010 4.310 4.320 0.001 0.000 0.217 112 A C 2.221 179.691 177.584 -0.190 0.000 1.181 112 A CA 2.144 54.106 52.037 -0.125 0.000 0.623 112 A CB -0.432 18.495 19.000 -0.122 0.000 0.818 112 A HN 0.407 nan 8.150 nan 0.000 0.443 113 K N -0.569 119.633 120.400 -0.330 0.000 2.057 113 K HA -0.216 4.104 4.320 0.001 0.000 0.207 113 K C 2.006 178.502 176.600 -0.174 0.000 1.049 113 K CA 1.721 57.791 56.287 -0.361 0.000 0.931 113 K CB -0.122 32.001 32.500 -0.629 0.000 0.714 113 K HN 0.383 nan 8.250 nan 0.000 0.440 114 E N 1.170 121.311 120.200 -0.099 0.000 2.017 114 E HA -0.184 4.167 4.350 0.001 0.000 0.193 114 E C 1.879 178.474 176.600 -0.008 0.000 0.997 114 E CA 1.932 58.316 56.400 -0.028 0.000 0.804 114 E CB -0.250 29.455 29.700 0.008 0.000 0.757 114 E HN 0.539 nan 8.360 nan 0.000 0.448 115 I N -1.752 118.818 120.570 -0.000 0.000 2.361 115 I HA -0.156 4.014 4.170 0.001 0.000 0.251 115 I C 2.089 178.275 176.117 0.115 0.000 1.133 115 I CA 1.240 62.571 61.300 0.051 0.000 1.413 115 I CB -0.389 37.640 38.000 0.049 0.000 1.073 115 I HN -0.103 nan 8.210 nan 0.000 0.424 116 S N 1.739 117.457 115.700 0.031 0.000 2.383 116 S HA 0.050 4.521 4.470 0.001 0.000 0.227 116 S C 1.908 176.573 174.600 0.108 0.000 1.026 116 S CA 1.074 59.294 58.200 0.033 0.000 0.981 116 S CB -0.450 62.691 63.200 -0.099 0.000 0.818 116 S HN 0.441 nan 8.310 nan 0.000 0.472 117 L N 1.412 122.654 121.223 0.031 0.000 2.642 117 L HA 0.000 4.341 4.340 0.001 0.000 0.236 117 L C 1.552 178.444 176.870 0.037 0.000 1.169 117 L CA 0.437 55.288 54.840 0.018 0.000 0.851 117 L CB -0.384 41.666 42.059 -0.015 0.000 0.968 117 L HN 0.224 nan 8.230 nan 0.000 0.453 118 S N -1.713 114.032 115.700 0.075 0.000 2.575 118 S HA 0.115 4.585 4.470 0.001 0.000 0.215 118 S C -0.051 174.409 174.600 -0.234 0.000 0.966 118 S CA -0.001 58.147 58.200 -0.087 0.000 0.911 118 S CB -0.000 63.097 63.200 -0.172 0.000 0.780 118 S HN 0.207 nan 8.310 nan 0.000 0.514 119 Y N 1.448 121.726 120.300 -0.037 0.000 2.602 119 Y HA 0.516 5.066 4.550 0.001 0.000 0.330 119 Y C 0.770 176.648 175.900 -0.038 0.000 1.114 119 Y CA -1.630 56.450 58.100 -0.034 0.000 1.182 119 Y CB 0.618 39.057 38.460 -0.036 0.000 1.305 119 Y HN -0.035 nan 8.280 nan 0.000 0.502 120 S N 0.061 115.837 115.700 0.128 0.000 2.632 120 S HA 0.502 4.973 4.470 0.001 0.000 0.267 120 S C 1.130 175.754 174.600 0.040 0.000 1.276 120 S CA -0.258 57.975 58.200 0.055 0.000 0.998 120 S CB 1.301 64.522 63.200 0.033 0.000 0.953 120 S HN 0.895 nan 8.310 nan 0.000 0.547 121 A N 1.980 124.805 122.820 0.009 0.000 1.917 121 A HA 0.052 4.372 4.320 0.001 0.000 0.219 121 A C 2.204 179.775 177.584 -0.022 0.000 1.182 121 A CA 2.015 54.043 52.037 -0.015 0.000 0.633 121 A CB -1.913 17.077 19.000 -0.017 0.000 0.819 121 A HN 1.197 nan 8.150 nan 0.000 0.448 122 G N -0.725 108.070 108.800 -0.008 0.000 2.446 122 G HA2 -0.016 3.945 3.960 0.001 0.000 0.217 122 G HA3 -0.016 3.945 3.960 0.001 0.000 0.217 122 G C 1.749 176.640 174.900 -0.014 0.000 1.168 122 G CA 1.564 46.657 45.100 -0.012 0.000 0.771 122 G HN 0.848 nan 8.290 nan 0.000 0.551 123 A N 0.422 123.248 122.820 0.011 0.000 1.897 123 A HA 0.180 4.500 4.320 0.001 0.000 0.215 123 A C 2.447 179.998 177.584 -0.055 0.000 1.181 123 A CA 1.093 53.135 52.037 0.008 0.000 0.620 123 A CB -0.380 18.682 19.000 0.103 0.000 0.821 123 A HN 0.339 nan 8.150 nan 0.000 0.443 124 L N -0.645 120.546 121.223 -0.054 0.000 2.012 124 L HA -0.249 4.091 4.340 0.001 0.000 0.210 124 L C 3.125 179.912 176.870 -0.138 0.000 1.073 124 L CA 1.304 56.075 54.840 -0.114 0.000 0.748 124 L CB -0.638 41.365 42.059 -0.093 0.000 0.891 124 L HN 0.454 nan 8.230 nan 0.000 0.431 125 A N -1.185 121.566 122.820 -0.114 0.000 1.933 125 A HA -0.225 4.095 4.320 0.001 0.000 0.218 125 A C 2.528 180.043 177.584 -0.114 0.000 1.175 125 A CA 2.096 54.054 52.037 -0.131 0.000 0.628 125 A CB -0.631 18.310 19.000 -0.098 0.000 0.814 125 A HN 0.353 nan 8.150 nan 0.000 0.444 126 S N -1.580 114.070 115.700 -0.082 0.000 2.368 126 S HA -0.187 4.284 4.470 0.001 0.000 0.224 126 S C 2.016 176.576 174.600 -0.066 0.000 1.029 126 S CA 1.299 59.461 58.200 -0.063 0.000 0.988 126 S CB -0.715 62.458 63.200 -0.046 0.000 0.838 126 S HN 0.735 nan 8.310 nan 0.000 0.462 127 C N 1.232 120.479 119.300 -0.088 0.000 2.440 127 C HA 0.062 4.522 4.460 0.001 0.000 0.278 127 C C 2.574 177.537 174.990 -0.046 0.000 1.295 127 C CA 0.861 59.837 59.018 -0.069 0.000 1.738 127 C CB -1.349 26.316 27.740 -0.125 0.000 1.987 127 C HN 0.621 nan 8.230 nan 0.000 0.492 128 M N 0.490 120.006 119.600 -0.141 0.000 2.159 128 M HA -0.029 4.451 4.480 0.001 0.000 0.263 128 M C 2.304 178.617 176.300 0.021 0.000 1.063 128 M CA 1.922 57.079 55.300 -0.239 0.000 1.110 128 M CB -0.802 31.458 32.600 -0.566 0.000 1.374 128 M HN 0.627 nan 8.290 nan 0.000 0.411 129 G N 0.274 109.072 108.800 -0.004 0.000 2.422 129 G HA2 -0.168 3.792 3.960 0.001 0.000 0.218 129 G HA3 -0.168 3.792 3.960 0.001 0.000 0.218 129 G C 1.511 176.485 174.900 0.123 0.000 1.146 129 G CA 0.495 45.642 45.100 0.077 0.000 0.769 129 G HN 0.326 nan 8.290 nan 0.000 0.547 130 L N 0.341 121.597 121.223 0.055 0.000 2.056 130 L HA -0.036 4.305 4.340 0.001 0.000 0.207 130 L C 2.788 179.712 176.870 0.090 0.000 1.078 130 L CA 0.509 55.345 54.840 -0.008 0.000 0.749 130 L CB -0.294 41.694 42.059 -0.119 0.000 0.901 130 L HN 0.137 nan 8.230 nan 0.000 0.433 131 I N -1.039 119.671 120.570 0.233 0.000 2.315 131 I HA -0.312 3.858 4.170 0.001 0.000 0.248 131 I C 2.474 178.750 176.117 0.265 0.000 1.117 131 I CA 1.465 62.950 61.300 0.309 0.000 1.404 131 I CB -1.226 37.007 38.000 0.388 0.000 1.071 131 I HN 0.253 nan 8.210 nan 0.000 0.419 132 Y N 3.057 123.494 120.300 0.228 0.000 2.256 132 Y HA -0.244 4.306 4.550 0.001 0.000 0.288 132 Y C 2.313 178.218 175.900 0.008 0.000 1.155 132 Y CA 1.512 59.668 58.100 0.093 0.000 1.203 132 Y CB -0.407 38.153 38.460 0.167 0.000 0.980 132 Y HN 0.270 nan 8.280 nan 0.000 0.530 133 N N 0.347 119.046 118.700 -0.002 0.000 2.244 133 N HA -0.099 4.641 4.740 0.001 0.000 0.183 133 N C 0.206 175.644 175.510 -0.121 0.000 1.016 133 N CA 1.260 54.250 53.050 -0.101 0.000 0.866 133 N CB -0.096 38.365 38.487 -0.043 0.000 0.980 133 N HN 0.315 nan 8.380 nan 0.000 0.430 134 R N 0.048 120.515 120.500 -0.055 0.000 2.718 134 R HA 0.226 4.567 4.340 0.001 0.000 0.266 134 R C 0.245 176.537 176.300 -0.013 0.000 1.776 134 R CA -0.237 55.843 56.100 -0.034 0.000 1.567 134 R CB 0.547 30.862 30.300 0.026 0.000 1.336 134 R HN -0.071 nan 8.270 nan 0.000 0.619 135 M N 0.627 120.171 119.600 -0.093 0.000 2.143 135 M HA -0.092 4.389 4.480 0.001 0.000 0.258 135 M C 1.799 178.065 176.300 -0.056 0.000 1.071 135 M CA 1.904 57.141 55.300 -0.104 0.000 1.088 135 M CB -0.190 32.298 32.600 -0.188 0.000 1.360 135 M HN 0.602 nan 8.290 nan 0.000 0.404 136 G N -1.649 107.125 108.800 -0.044 0.000 2.956 136 G HA2 0.191 4.152 3.960 0.001 0.000 0.207 136 G HA3 0.191 4.152 3.960 0.001 0.000 0.207 136 G C 1.423 176.319 174.900 -0.007 0.000 1.162 136 G CA 0.654 45.738 45.100 -0.027 0.000 0.796 136 G HN 0.614 nan 8.290 nan 0.000 0.527 137 A N -0.131 122.701 122.820 0.019 0.000 1.933 137 A HA 0.327 4.647 4.320 0.001 0.000 0.218 137 A C 1.411 178.967 177.584 -0.047 0.000 1.175 137 A CA 1.635 53.689 52.037 0.027 0.000 0.628 137 A CB -0.337 18.756 19.000 0.154 0.000 0.814 137 A HN 0.913 nan 8.150 nan 0.000 0.444 138 V N -3.831 116.061 119.914 -0.036 0.000 3.155 138 V HA 0.707 4.827 4.120 0.001 0.000 0.313 138 V C 0.114 176.194 176.094 -0.022 0.000 1.162 138 V CA -0.321 61.948 62.300 -0.052 0.000 1.048 138 V CB 1.015 32.802 31.823 -0.060 0.000 1.092 138 V HN 0.471 nan 8.190 nan 0.000 0.447 139 T N -2.000 112.548 114.554 -0.010 0.000 2.868 139 T HA 0.241 4.592 4.350 0.001 0.000 0.292 139 T C 1.070 175.786 174.700 0.026 0.000 1.028 139 T CA 0.637 62.744 62.100 0.013 0.000 1.059 139 T CB 0.837 69.724 68.868 0.031 0.000 0.991 139 T HN 0.867 nan 8.240 nan 0.000 0.531 140 T N 1.412 115.987 114.554 0.036 0.000 2.759 140 T HA -0.096 4.255 4.350 0.001 0.000 0.269 140 T C 1.730 176.532 174.700 0.170 0.000 1.042 140 T CA 1.814 63.934 62.100 0.034 0.000 1.140 140 T CB -0.367 68.546 68.868 0.075 0.000 0.864 140 T HN 0.753 nan 8.240 nan 0.000 0.455 141 E N 0.428 120.763 120.200 0.224 0.000 2.106 141 E HA -0.033 4.318 4.350 0.001 0.000 0.192 141 E C 2.297 179.073 176.600 0.293 0.000 0.984 141 E CA 0.467 57.066 56.400 0.331 0.000 0.806 141 E CB -0.410 29.431 29.700 0.236 0.000 0.750 141 E HN 0.245 nan 8.360 nan 0.000 0.458 142 V N 0.912 120.912 119.914 0.142 0.000 2.307 142 V HA -0.252 3.869 4.120 0.001 0.000 0.245 142 V C 2.232 178.360 176.094 0.057 0.000 1.045 142 V CA 1.742 64.076 62.300 0.057 0.000 1.024 142 V CB -0.857 30.970 31.823 0.007 0.000 0.651 142 V HN 0.352 nan 8.190 nan 0.000 0.449 143 A N -0.304 122.558 122.820 0.071 0.000 1.892 143 A HA -0.248 4.073 4.320 0.001 0.000 0.218 143 A C 2.041 179.694 177.584 0.114 0.000 1.188 143 A CA 2.113 54.205 52.037 0.093 0.000 0.631 143 A CB -0.805 18.225 19.000 0.050 0.000 0.822 143 A HN 0.461 nan 8.150 nan 0.000 0.447 144 F N 0.353 120.429 119.950 0.211 0.000 2.216 144 F HA -0.010 4.518 4.527 0.001 0.000 0.300 144 F C 2.579 178.504 175.800 0.207 0.000 1.085 144 F CA 0.791 58.954 58.000 0.272 0.000 1.326 144 F CB -0.903 38.295 39.000 0.329 0.000 1.027 144 F HN 0.270 nan 8.300 nan 0.000 0.497 145 G N -0.349 108.533 108.800 0.136 0.000 2.402 145 G HA2 -0.230 3.731 3.960 0.001 0.000 0.216 145 G HA3 -0.230 3.731 3.960 0.001 0.000 0.216 145 G C 1.674 176.404 174.900 -0.283 0.000 1.162 145 G CA 0.795 45.596 45.100 -0.497 0.000 0.777 145 G HN 0.330 nan 8.290 nan 0.000 0.539 146 L N 0.942 122.077 121.223 -0.146 0.000 2.083 146 L HA 0.020 4.360 4.340 0.001 0.000 0.209 146 L C 2.853 179.612 176.870 -0.185 0.000 1.083 146 L CA 1.331 56.069 54.840 -0.170 0.000 0.752 146 L CB -0.512 41.457 42.059 -0.150 0.000 0.899 146 L HN 0.075 nan 8.230 nan 0.000 0.433 147 V N -0.921 118.925 119.914 -0.113 0.000 2.255 147 V HA -0.382 3.739 4.120 0.001 0.000 0.247 147 V C 2.643 178.674 176.094 -0.105 0.000 1.051 147 V CA 2.015 64.257 62.300 -0.097 0.000 1.018 147 V CB -0.931 30.954 31.823 0.104 0.000 0.641 147 V HN 0.647 nan 8.190 nan 0.000 0.445 148 C N 0.186 119.420 119.300 -0.110 0.000 2.413 148 C HA -0.144 4.317 4.460 0.001 0.000 0.278 148 C C 3.116 177.753 174.990 -0.589 0.000 1.224 148 C CA 0.830 59.587 59.018 -0.435 0.000 1.732 148 C CB -1.511 25.933 27.740 -0.492 0.000 2.050 148 C HN 0.648 nan 8.230 nan 0.000 0.463 149 A N 0.570 123.135 122.820 -0.426 0.000 1.903 149 A HA -0.261 4.060 4.320 0.001 0.000 0.219 149 A C 2.164 179.622 177.584 -0.210 0.000 1.191 149 A CA 2.910 54.767 52.037 -0.300 0.000 0.638 149 A CB -1.379 17.494 19.000 -0.212 0.000 0.823 149 A HN 0.618 nan 8.150 nan 0.000 0.451 150 T N -0.732 113.710 114.554 -0.188 0.000 2.665 150 T HA -0.234 4.116 4.350 0.001 0.000 0.268 150 T C 1.897 176.533 174.700 -0.107 0.000 1.035 150 T CA 1.680 63.696 62.100 -0.141 0.000 1.151 150 T CB -0.818 67.947 68.868 -0.171 0.000 0.862 150 T HN 0.588 nan 8.240 nan 0.000 0.438 151 C N 1.057 120.289 119.300 -0.113 0.000 2.440 151 C HA -0.011 4.449 4.460 0.001 0.000 0.278 151 C C 2.778 177.775 174.990 0.012 0.000 1.295 151 C CA 0.342 59.344 59.018 -0.027 0.000 1.738 151 C CB -0.976 26.793 27.740 0.048 0.000 1.987 151 C HN 0.647 nan 8.230 nan 0.000 0.492 152 E N 0.309 120.462 120.200 -0.078 0.000 2.031 152 E HA -0.223 4.127 4.350 0.001 0.000 0.193 152 E C 2.255 178.870 176.600 0.025 0.000 0.994 152 E CA 1.146 57.562 56.400 0.026 0.000 0.800 152 E CB -0.067 29.590 29.700 -0.072 0.000 0.752 152 E HN 0.555 nan 8.360 nan 0.000 0.447 153 Q N 0.155 119.944 119.800 -0.019 0.000 2.170 153 Q HA -0.153 4.187 4.340 0.001 0.000 0.203 153 Q C 2.316 178.318 176.000 0.002 0.000 0.976 153 Q CA 1.016 56.816 55.803 -0.006 0.000 0.858 153 Q CB -0.163 28.566 28.738 -0.016 0.000 0.907 153 Q HN 0.481 nan 8.270 nan 0.000 0.433 154 I N 0.448 121.017 120.570 -0.001 0.000 2.163 154 I HA -0.213 3.957 4.170 0.001 0.000 0.240 154 I C 2.260 178.389 176.117 0.020 0.000 1.081 154 I CA 1.010 62.312 61.300 0.004 0.000 1.353 154 I CB -0.428 37.570 38.000 -0.003 0.000 1.054 154 I HN 0.052 nan 8.210 nan 0.000 0.407 155 A N -0.232 122.612 122.820 0.039 0.000 2.070 155 A HA -0.260 4.061 4.320 0.001 0.000 0.220 155 A C 2.050 179.658 177.584 0.040 0.000 1.159 155 A CA 1.833 53.898 52.037 0.047 0.000 0.656 155 A CB -0.538 18.508 19.000 0.076 0.000 0.800 155 A HN 0.478 nan 8.150 nan 0.000 0.453 156 D N -0.682 119.741 120.400 0.037 0.000 2.323 156 D HA -0.013 4.627 4.640 0.001 0.000 0.209 156 D C 1.627 177.939 176.300 0.020 0.000 0.973 156 D CA 1.003 55.021 54.000 0.031 0.000 0.874 156 D CB 0.167 40.985 40.800 0.030 0.000 0.930 156 D HN 0.333 nan 8.370 nan 0.000 0.521 157 S N 0.187 115.897 115.700 0.016 0.000 2.428 157 S HA -0.100 4.370 4.470 0.001 0.000 0.230 157 S C 1.195 175.801 174.600 0.010 0.000 1.014 157 S CA 0.500 58.706 58.200 0.010 0.000 0.957 157 S CB 0.066 63.270 63.200 0.006 0.000 0.784 157 S HN 0.526 nan 8.310 nan 0.000 0.499 158 Q N 0.000 119.808 119.800 0.014 0.000 2.315 158 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 158 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 158 Q CB 0.000 28.747 28.738 0.014 0.000 1.108 158 Q HN 0.000 nan 8.270 nan 0.000 0.481