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 3e0p_1_B DATA FIRST_RESID 16 DATA SEQUENCE ITGGSSAVAG QWPWQVSITY EXGVHVCGGS LVSEQWVLSA AHEXXXXAYE DATA SEQUENCE VKLGAHQLDS YSEDAKVSTL KDIIPHPSYL QEGSQGDIAL LQLSRPITFS DATA SEQUENCE RYIRPISLPA AQASFPNGLH cTVTGWGHPX XXXXXXXKPL QQLEVPLISR DATA SEQUENCE ETcNSLQXXX XXEDMVcAGX XXKDAcQGDS GGPLScPVEG LWYLTGIVSW DATA SEQUENCE GDAcGARNRP GVYTLASSYA SWIQSKVTEL QP 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.121 176.117 0.006 0.000 1.063 16 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 16 I CB 0.000 37.961 38.000 -0.066 0.000 1.214 17 T N 3.021 117.580 114.554 0.010 0.000 2.794 17 T HA 0.617 4.967 4.350 0.000 0.000 0.280 17 T C 0.882 175.584 174.700 0.003 0.000 0.987 17 T CA 0.974 63.083 62.100 0.015 0.000 0.993 17 T CB 1.181 70.064 68.868 0.025 0.000 0.939 17 T HN 1.285 nan 8.240 nan 0.000 0.449 18 G N 2.871 111.674 108.800 0.005 0.000 2.159 18 G HA2 -0.139 3.821 3.960 0.000 0.000 0.256 18 G HA3 -0.139 3.821 3.960 0.000 0.000 0.256 18 G C 0.532 175.430 174.900 -0.003 0.000 0.977 18 G CA 0.222 45.324 45.100 0.002 0.000 0.652 18 G HN 1.151 nan 8.290 nan 0.000 0.531 19 G N -0.603 108.191 108.800 -0.009 0.000 2.736 19 G HA2 0.899 4.859 3.960 0.000 0.000 0.229 19 G HA3 0.899 4.859 3.960 0.000 0.000 0.229 19 G C 0.225 175.123 174.900 -0.004 0.000 1.380 19 G CA 0.697 45.787 45.100 -0.016 0.000 1.040 19 G HN 1.693 nan 8.290 nan 0.000 0.568 20 S N -2.078 113.619 115.700 -0.005 0.000 2.685 20 S HA 0.649 5.119 4.470 0.000 0.000 0.282 20 S C -0.669 173.942 174.600 0.018 0.000 1.159 20 S CA -0.637 57.571 58.200 0.013 0.000 0.833 20 S CB 1.503 64.716 63.200 0.022 0.000 1.151 20 S HN 0.553 nan 8.310 nan 0.000 0.485 21 S N 1.223 116.952 115.700 0.048 0.000 2.528 21 S HA 0.605 5.075 4.470 0.000 0.000 0.277 21 S C 0.550 175.174 174.600 0.039 0.000 1.297 21 S CA -0.345 57.916 58.200 0.101 0.000 1.052 21 S CB 0.393 63.695 63.200 0.171 0.000 0.917 21 S HN 1.058 nan 8.310 nan 0.000 0.492 22 A N 3.572 126.376 122.820 -0.026 0.000 2.445 22 A HA 0.440 4.760 4.320 0.000 0.000 0.242 22 A C 0.268 177.555 177.584 -0.496 0.000 1.075 22 A CA -0.489 51.447 52.037 -0.168 0.000 0.777 22 A CB 0.119 19.074 19.000 -0.076 0.000 1.013 22 A HN 0.634 nan 8.150 nan 0.000 0.493 23 V N 1.521 121.238 119.914 -0.329 0.000 2.775 23 V HA 0.403 4.523 4.120 0.000 0.000 0.299 23 V C 1.197 177.071 176.094 -0.366 0.000 1.062 23 V CA -0.044 62.069 62.300 -0.311 0.000 1.063 23 V CB 0.972 32.698 31.823 -0.161 0.000 0.994 23 V HN 1.180 nan 8.190 nan 0.000 0.483 24 A N 3.263 125.967 122.820 -0.193 0.000 2.531 24 A HA 0.464 4.784 4.320 0.000 0.000 0.236 24 A C 1.567 179.191 177.584 0.067 0.000 1.062 24 A CA 0.636 52.673 52.037 -0.000 0.000 0.760 24 A CB -0.640 18.432 19.000 0.121 0.000 0.995 24 A HN 2.209 nan 8.150 nan 0.000 0.501 25 G N 0.893 109.768 108.800 0.124 0.000 2.205 25 G HA2 -0.322 3.638 3.960 0.000 0.000 0.261 25 G HA3 -0.322 3.638 3.960 0.000 0.000 0.261 25 G C 0.932 175.614 174.900 -0.365 0.000 0.980 25 G CA 0.884 45.936 45.100 -0.081 0.000 0.632 25 G HN 0.790 nan 8.290 nan 0.000 0.533 26 Q N -1.452 118.076 119.800 -0.453 0.000 2.079 26 Q HA -0.012 4.328 4.340 0.000 0.000 0.200 26 Q C 0.591 175.791 176.000 -1.334 0.000 0.974 26 Q CA 1.480 56.775 55.803 -0.847 0.000 0.840 26 Q CB 0.055 28.262 28.738 -0.884 0.000 0.898 26 Q HN 0.748 nan 8.270 nan 0.000 0.430 27 W N 0.783 121.668 121.300 -0.692 0.000 2.148 27 W HA 0.277 4.944 4.660 0.012 0.000 0.288 27 W C -1.914 173.954 176.519 -1.084 0.000 0.920 27 W CA -1.535 55.124 57.345 -1.143 0.000 1.904 27 W CB 1.078 30.055 29.460 -0.804 0.000 2.083 27 W HN 0.037 nan 8.180 nan 0.000 0.398 28 P HA -0.100 nan 4.420 nan 0.000 0.245 28 P C 0.672 177.908 177.300 -0.105 0.000 1.212 28 P CA 0.948 63.840 63.100 -0.346 0.000 0.774 28 P CB -0.001 31.544 31.700 -0.259 0.000 0.999 29 W N -0.428 120.902 121.300 0.051 0.000 3.077 29 W HA 0.348 5.003 4.660 -0.009 0.000 0.266 29 W C 0.681 177.264 176.519 0.106 0.000 1.300 29 W CA -0.469 56.910 57.345 0.057 0.000 1.586 29 W CB -1.288 28.193 29.460 0.034 0.000 1.103 29 W HN -0.152 nan 8.180 nan 0.000 0.652 30 Q N 3.047 122.887 119.800 0.067 0.000 2.313 30 Q HA 0.326 4.666 4.340 0.000 0.000 0.266 30 Q C -0.246 175.918 176.000 0.273 0.000 0.989 30 Q CA -0.188 55.705 55.803 0.149 0.000 0.890 30 Q CB 1.158 29.870 28.738 -0.043 0.000 1.200 30 Q HN 0.246 nan 8.270 nan 0.000 0.396 31 V N 0.771 120.888 119.914 0.338 0.000 3.001 31 V HA 0.803 4.923 4.120 0.000 0.000 0.314 31 V C -0.658 175.718 176.094 0.471 0.000 1.099 31 V CA -0.749 61.763 62.300 0.353 0.000 0.989 31 V CB 1.995 33.954 31.823 0.227 0.000 1.040 31 V HN 0.746 nan 8.190 nan 0.000 0.434 32 S N 2.645 118.524 115.700 0.297 0.000 2.442 32 S HA 0.717 5.187 4.470 0.000 0.000 0.297 32 S C -0.590 174.084 174.600 0.124 0.000 1.131 32 S CA -0.662 57.670 58.200 0.220 0.000 1.092 32 S CB 0.323 63.392 63.200 -0.218 0.000 0.998 32 S HN 0.688 nan 8.310 nan 0.000 0.478 33 I N 4.869 125.485 120.570 0.077 0.000 2.321 33 I HA 0.321 4.491 4.170 0.000 0.000 0.291 33 I C 0.465 176.586 176.117 0.007 0.000 0.998 33 I CA -0.409 60.918 61.300 0.046 0.000 1.227 33 I CB 1.849 39.865 38.000 0.027 0.000 1.368 33 I HN 0.697 nan 8.210 nan 0.000 0.466 34 T N 2.484 117.090 114.554 0.087 0.000 2.918 34 T HA 0.506 4.856 4.350 0.000 0.000 0.286 34 T C -0.984 173.805 174.700 0.149 0.000 1.026 34 T CA -0.758 61.384 62.100 0.070 0.000 1.031 34 T CB 1.945 70.826 68.868 0.021 0.000 1.046 34 T HN 0.358 nan 8.240 nan 0.000 0.479 35 Y N 1.016 121.265 120.300 -0.085 0.000 2.350 35 Y HA 0.467 5.017 4.550 -0.000 0.000 0.338 35 Y C 0.350 176.144 175.900 -0.177 0.000 0.961 35 Y CA -0.552 57.390 58.100 -0.263 0.000 1.100 35 Y CB 0.775 39.015 38.460 -0.368 0.000 1.179 35 Y HN 1.110 nan 8.280 nan 0.000 0.454 39 V N 2.636 122.541 119.914 -0.015 0.000 2.427 39 V HA 0.392 4.512 4.120 0.000 0.000 0.286 39 V C 0.263 176.397 176.094 0.067 0.000 1.034 39 V CA -1.107 61.214 62.300 0.035 0.000 0.893 39 V CB 1.430 33.283 31.823 0.050 0.000 0.982 39 V HN 0.405 nan 8.190 nan 0.000 0.452 40 H N 4.539 123.606 119.070 -0.004 0.000 3.004 40 H HA 0.128 4.684 4.556 -0.000 0.000 0.316 40 H C 0.505 175.871 175.328 0.063 0.000 1.014 40 H CA 0.836 56.887 56.048 0.005 0.000 1.454 40 H CB 1.661 31.396 29.762 -0.045 0.000 1.472 40 H HN 0.586 nan 8.280 nan 0.000 0.571 41 V N 2.543 122.191 119.914 -0.442 0.000 3.473 41 V HA 0.283 4.404 4.120 0.000 0.000 0.253 41 V C 0.556 176.454 176.094 -0.328 0.000 1.340 41 V CA 0.038 62.205 62.300 -0.223 0.000 1.103 41 V CB -0.055 31.752 31.823 -0.027 0.000 0.881 41 V HN 0.605 nan 8.190 nan 0.000 0.451 42 C N -0.241 118.711 119.300 -0.581 0.000 3.312 42 C HA 0.789 5.249 4.460 0.000 0.000 0.332 42 C C 0.685 175.644 174.990 -0.052 0.000 1.340 42 C CA -0.286 58.605 59.018 -0.211 0.000 1.265 42 C CB 1.130 28.796 27.740 -0.123 0.000 1.563 42 C HN 0.714 nan 8.230 nan 0.000 0.471 43 G N -0.009 108.890 108.800 0.166 0.000 2.522 43 G HA2 0.777 4.737 3.960 0.000 0.000 0.304 43 G HA3 0.777 4.737 3.960 0.000 0.000 0.304 43 G C -0.206 174.786 174.900 0.154 0.000 1.210 43 G CA 0.277 45.543 45.100 0.278 0.000 0.960 43 G HN 1.394 nan 8.290 nan 0.000 0.497 44 G N -1.753 107.160 108.800 0.189 0.000 2.600 44 G HA2 0.537 4.497 3.960 0.000 0.000 0.293 44 G HA3 0.537 4.497 3.960 0.000 0.000 0.293 44 G C -1.349 173.668 174.900 0.196 0.000 1.408 44 G CA -0.343 44.845 45.100 0.147 0.000 0.782 44 G HN 0.847 nan 8.290 nan 0.000 0.482 45 S N -0.445 115.368 115.700 0.189 0.000 2.561 45 S HA 0.490 4.960 4.470 0.000 0.000 0.303 45 S C -0.637 174.092 174.600 0.215 0.000 1.110 45 S CA -0.494 57.851 58.200 0.242 0.000 1.034 45 S CB 1.695 65.013 63.200 0.197 0.000 1.010 45 S HN 0.756 nan 8.310 nan 0.000 0.482 46 L N 4.708 126.082 121.223 0.252 0.000 2.455 46 L HA 0.312 4.652 4.340 0.000 0.000 0.272 46 L C 0.760 177.728 176.870 0.164 0.000 1.174 46 L CA 0.612 55.582 54.840 0.216 0.000 0.869 46 L CB 0.837 43.030 42.059 0.223 0.000 1.130 46 L HN 0.624 nan 8.230 nan 0.000 0.474 47 V N 0.685 120.701 119.914 0.171 0.000 3.451 47 V HA 0.514 4.634 4.120 0.000 0.000 0.288 47 V C 0.327 176.515 176.094 0.157 0.000 1.502 47 V CA 0.705 63.072 62.300 0.111 0.000 1.026 47 V CB -0.506 31.370 31.823 0.089 0.000 0.840 47 V HN 0.898 nan 8.190 nan 0.000 0.437 48 S N -0.767 115.097 115.700 0.273 0.000 2.724 48 S HA 0.392 4.862 4.470 0.000 0.000 0.278 48 S C 0.292 175.189 174.600 0.495 0.000 1.190 48 S CA 0.099 58.523 58.200 0.374 0.000 0.860 48 S CB 1.202 64.604 63.200 0.336 0.000 1.206 48 S HN 0.122 nan 8.310 nan 0.000 0.507 49 E N 0.088 120.534 120.200 0.410 0.000 2.268 49 E HA -0.060 4.290 4.350 0.000 0.000 0.195 49 E C 1.303 177.972 176.600 0.115 0.000 0.995 49 E CA 1.118 57.616 56.400 0.163 0.000 0.836 49 E CB -0.054 29.567 29.700 -0.132 0.000 0.763 49 E HN 0.600 nan 8.360 nan 0.000 0.491 50 Q N -1.210 118.662 119.800 0.119 0.000 2.103 50 Q HA 0.112 4.452 4.340 0.000 0.000 0.219 50 Q C -1.281 174.535 176.000 -0.307 0.000 0.784 50 Q CA -0.296 55.434 55.803 -0.123 0.000 1.014 50 Q CB 0.697 29.280 28.738 -0.258 0.000 1.183 50 Q HN 0.076 nan 8.270 nan 0.000 0.469 51 W N -0.179 121.163 121.300 0.071 0.000 2.819 51 W HA 0.633 5.292 4.660 -0.002 0.000 0.337 51 W C -0.914 175.644 176.519 0.065 0.000 1.077 51 W CA -0.738 56.635 57.345 0.047 0.000 1.226 51 W CB 1.662 31.135 29.460 0.022 0.000 1.419 51 W HN -0.301 nan 8.180 nan 0.000 0.502 52 V N 3.817 123.918 119.914 0.311 0.000 2.680 52 V HA 0.482 4.602 4.120 0.000 0.000 0.309 52 V C -0.441 175.776 176.094 0.205 0.000 1.052 52 V CA -1.145 61.284 62.300 0.215 0.000 0.908 52 V CB 1.864 33.773 31.823 0.143 0.000 1.001 52 V HN 0.385 nan 8.190 nan 0.000 0.431 53 L N 3.098 124.416 121.223 0.159 0.000 2.295 53 L HA 0.713 5.053 4.340 0.000 0.000 0.285 53 L C 0.219 177.142 176.870 0.087 0.000 1.035 53 L CA 0.352 55.267 54.840 0.125 0.000 0.806 53 L CB 1.818 43.944 42.059 0.112 0.000 1.214 53 L HN 0.816 nan 8.230 nan 0.000 0.426 54 S N 2.004 117.731 115.700 0.043 0.000 2.998 54 S HA 0.829 5.299 4.470 0.000 0.000 0.321 54 S C -1.236 173.318 174.600 -0.078 0.000 1.171 54 S CA -0.211 57.983 58.200 -0.010 0.000 0.882 54 S CB 1.567 64.744 63.200 -0.037 0.000 1.301 54 S HN 0.610 nan 8.310 nan 0.000 0.629 55 A N 0.565 123.281 122.820 -0.174 0.000 2.301 55 A HA 0.761 5.081 4.320 0.000 0.000 0.312 55 A C 1.103 178.453 177.584 -0.389 0.000 1.182 55 A CA 0.106 51.979 52.037 -0.274 0.000 0.826 55 A CB 0.587 19.362 19.000 -0.375 0.000 1.134 55 A HN 1.316 nan 8.150 nan 0.000 0.501 56 A N 1.563 124.113 122.820 -0.451 0.000 1.940 56 A HA -0.145 4.175 4.320 0.000 0.000 0.219 56 A C 1.401 178.646 177.584 -0.564 0.000 1.176 56 A CA 1.594 53.280 52.037 -0.585 0.000 0.631 56 A CB -1.002 17.391 19.000 -1.011 0.000 0.814 56 A HN 1.072 nan 8.150 nan 0.000 0.446 57 H N 1.273 120.049 119.070 -0.489 0.000 3.680 57 H HA 0.164 4.720 4.556 0.000 0.000 0.204 57 H C 0.177 175.463 175.328 -0.070 0.000 1.738 57 H CA 0.324 56.275 56.048 -0.161 0.000 1.409 57 H CB -0.971 28.787 29.762 -0.006 0.000 1.730 57 H HN 0.735 nan 8.280 nan 0.000 0.684 64 Y N 1.580 121.902 120.300 0.037 0.000 2.301 64 Y HA 0.604 5.154 4.550 0.000 0.000 0.325 64 Y C 0.756 176.662 175.900 0.011 0.000 1.203 64 Y CA 0.309 58.458 58.100 0.082 0.000 1.255 64 Y CB 0.687 39.221 38.460 0.123 0.000 1.232 64 Y HN 0.313 nan 8.280 nan 0.000 0.501 65 E N 0.628 120.935 120.200 0.180 0.000 2.393 65 E HA 0.639 4.989 4.350 0.000 0.000 0.273 65 E C -1.658 174.997 176.600 0.092 0.000 0.918 65 E CA -1.027 55.429 56.400 0.094 0.000 0.773 65 E CB 2.714 32.432 29.700 0.031 0.000 1.275 65 E HN 0.230 nan 8.360 nan 0.000 0.451 66 V N 1.927 121.877 119.914 0.060 0.000 2.487 66 V HA 0.341 4.461 4.120 0.000 0.000 0.298 66 V C -0.485 175.635 176.094 0.043 0.000 1.028 66 V CA -0.765 61.571 62.300 0.059 0.000 0.860 66 V CB 1.557 33.416 31.823 0.060 0.000 0.991 66 V HN 0.507 nan 8.190 nan 0.000 0.427 67 K N 4.800 125.221 120.400 0.034 0.000 2.265 67 K HA 0.758 5.078 4.320 0.000 0.000 0.267 67 K C -1.569 175.066 176.600 0.058 0.000 0.994 67 K CA -0.544 55.748 56.287 0.007 0.000 0.860 67 K CB 1.129 33.587 32.500 -0.069 0.000 1.099 67 K HN 0.537 nan 8.250 nan 0.000 0.448 68 L N 2.433 123.697 121.223 0.069 0.000 2.333 68 L HA 0.544 4.884 4.340 0.000 0.000 0.269 68 L C 0.985 177.914 176.870 0.098 0.000 1.010 68 L CA -0.173 54.737 54.840 0.118 0.000 0.818 68 L CB 1.991 44.127 42.059 0.127 0.000 1.306 68 L HN 0.900 nan 8.230 nan 0.000 0.430 69 G N 0.965 109.847 108.800 0.137 0.000 2.148 69 G HA2 -0.066 3.894 3.960 0.000 0.000 0.254 69 G HA3 -0.066 3.894 3.960 0.000 0.000 0.254 69 G C 0.066 175.001 174.900 0.060 0.000 0.981 69 G CA 0.147 45.321 45.100 0.122 0.000 0.670 69 G HN 0.984 nan 8.290 nan 0.000 0.528 70 A N -0.832 122.053 122.820 0.108 0.000 2.331 70 A HA 0.769 5.089 4.320 0.000 0.000 0.320 70 A C 0.413 178.178 177.584 0.302 0.000 1.138 70 A CA 0.574 52.662 52.037 0.084 0.000 0.790 70 A CB 1.054 20.040 19.000 -0.023 0.000 1.206 70 A HN 0.982 nan 8.150 nan 0.000 0.470 71 H N 1.513 120.684 119.070 0.167 0.000 2.486 71 H HA 0.215 4.772 4.556 0.003 0.000 0.287 71 H C 0.190 175.745 175.328 0.377 0.000 1.010 71 H CA 1.572 57.780 56.048 0.268 0.000 1.324 71 H CB 0.356 30.189 29.762 0.118 0.000 1.446 71 H HN 0.611 nan 8.280 nan 0.000 0.537 72 Q N 0.614 120.423 119.800 0.016 0.000 2.327 72 Q HA 0.259 4.599 4.340 0.000 0.000 0.270 72 Q C 0.575 176.505 176.000 -0.117 0.000 1.022 72 Q CA -0.412 55.334 55.803 -0.094 0.000 0.773 72 Q CB 2.222 30.863 28.738 -0.162 0.000 1.251 72 Q HN 0.346 nan 8.270 nan 0.000 0.457 73 L N 1.436 122.516 121.223 -0.237 0.000 2.201 73 L HA -0.147 4.193 4.340 0.000 0.000 0.212 73 L C 0.615 177.367 176.870 -0.197 0.000 1.105 73 L CA 0.980 55.598 54.840 -0.370 0.000 0.775 73 L CB 0.088 41.791 42.059 -0.593 0.000 0.913 73 L HN 0.631 nan 8.230 nan 0.000 0.440 74 D N -0.899 119.422 120.400 -0.132 0.000 2.339 74 D HA 0.050 4.690 4.640 0.000 0.000 0.217 74 D C 0.343 176.619 176.300 -0.040 0.000 1.050 74 D CA 0.324 54.279 54.000 -0.076 0.000 0.856 74 D CB 0.471 41.237 40.800 -0.057 0.000 0.922 74 D HN 0.052 nan 8.370 nan 0.000 0.518 75 S N 0.337 116.010 115.700 -0.046 0.000 2.437 75 S HA 0.207 4.677 4.470 0.000 0.000 0.305 75 S C -0.449 174.157 174.600 0.010 0.000 1.109 75 S CA -0.752 57.445 58.200 -0.005 0.000 1.099 75 S CB 1.332 64.521 63.200 -0.019 0.000 1.004 75 S HN 0.162 nan 8.310 nan 0.000 0.475 76 Y N 3.090 123.359 120.300 -0.050 0.000 2.712 76 Y HA 0.219 4.770 4.550 0.001 0.000 0.333 76 Y C 0.417 176.285 175.900 -0.052 0.000 1.225 76 Y CA 0.712 58.783 58.100 -0.048 0.000 1.499 76 Y CB 0.384 38.820 38.460 -0.040 0.000 1.288 76 Y HN 0.566 nan 8.280 nan 0.000 0.575 77 S N 4.572 119.796 115.700 -0.792 0.000 2.614 77 S HA 0.273 4.743 4.470 0.000 0.000 0.288 77 S C 0.100 174.220 174.600 -0.800 0.000 1.137 77 S CA -0.714 57.133 58.200 -0.590 0.000 0.992 77 S CB 0.971 63.963 63.200 -0.346 0.000 1.026 77 S HN 0.842 nan 8.310 nan 0.000 0.486 78 E N 2.471 122.379 120.200 -0.485 0.000 2.401 78 E HA -0.088 4.262 4.350 0.000 0.000 0.199 78 E C 0.182 176.658 176.600 -0.207 0.000 1.023 78 E CA 0.767 57.013 56.400 -0.257 0.000 0.859 78 E CB 0.066 29.747 29.700 -0.032 0.000 0.780 78 E HN 0.612 nan 8.360 nan 0.000 0.523 79 D N 0.423 120.657 120.400 -0.277 0.000 2.349 79 D HA 0.109 4.749 4.640 0.000 0.000 0.214 79 D C 0.397 176.620 176.300 -0.128 0.000 1.063 79 D CA 0.107 53.990 54.000 -0.195 0.000 0.847 79 D CB 0.366 40.891 40.800 -0.458 0.000 0.933 79 D HN 0.073 nan 8.370 nan 0.000 0.513 80 A N 0.992 123.695 122.820 -0.194 0.000 2.340 80 A HA 0.450 4.770 4.320 0.000 0.000 0.268 80 A C 0.239 177.777 177.584 -0.076 0.000 1.100 80 A CA -0.070 51.891 52.037 -0.127 0.000 0.803 80 A CB 0.817 19.707 19.000 -0.183 0.000 1.043 80 A HN -0.102 nan 8.150 nan 0.000 0.488 81 K N 0.487 120.874 120.400 -0.022 0.000 2.426 81 K HA 0.644 4.965 4.320 0.000 0.000 0.251 81 K C -1.640 174.962 176.600 0.003 0.000 0.941 81 K CA -0.655 55.631 56.287 -0.001 0.000 0.808 81 K CB 2.611 35.129 32.500 0.029 0.000 1.265 81 K HN 0.396 nan 8.250 nan 0.000 0.432 82 V N 0.935 120.850 119.914 0.001 0.000 2.656 82 V HA 0.497 4.617 4.120 0.000 0.000 0.307 82 V C -0.789 175.310 176.094 0.008 0.000 1.051 82 V CA -0.713 61.589 62.300 0.003 0.000 0.893 82 V CB 1.842 33.660 31.823 -0.008 0.000 0.999 82 V HN 0.805 nan 8.190 nan 0.000 0.426 83 S N 2.415 118.124 115.700 0.014 0.000 2.548 83 S HA 0.780 5.250 4.470 0.000 0.000 0.286 83 S C -0.088 174.520 174.600 0.013 0.000 1.098 83 S CA -0.134 58.070 58.200 0.007 0.000 0.930 83 S CB 1.994 65.197 63.200 0.005 0.000 1.070 83 S HN 1.026 nan 8.310 nan 0.000 0.480 84 T N 1.859 116.416 114.554 0.005 0.000 2.849 84 T HA 0.664 5.015 4.350 0.000 0.000 0.276 84 T C -0.127 174.573 174.700 0.001 0.000 0.971 84 T CA -0.813 61.298 62.100 0.019 0.000 0.949 84 T CB 0.202 69.079 68.868 0.014 0.000 1.093 84 T HN 0.536 nan 8.240 nan 0.000 0.545 85 L N 0.651 121.883 121.223 0.015 0.000 2.329 85 L HA 0.501 4.841 4.340 0.000 0.000 0.279 85 L C 1.420 178.268 176.870 -0.037 0.000 1.014 85 L CA -0.911 53.913 54.840 -0.027 0.000 0.814 85 L CB 1.929 43.977 42.059 -0.019 0.000 1.257 85 L HN 0.814 nan 8.230 nan 0.000 0.424 86 K N 0.308 120.653 120.400 -0.091 0.000 2.242 86 K HA 0.067 4.387 4.320 0.000 0.000 0.200 86 K C -0.194 176.369 176.600 -0.061 0.000 1.050 86 K CA 0.710 56.947 56.287 -0.082 0.000 0.981 86 K CB 0.527 32.946 32.500 -0.136 0.000 0.795 86 K HN 0.593 nan 8.250 nan 0.000 0.477 87 D N -0.721 119.630 120.400 -0.082 0.000 2.654 87 D HA 0.346 4.986 4.640 0.000 0.000 0.231 87 D C -1.620 174.676 176.300 -0.006 0.000 1.239 87 D CA -0.497 53.491 54.000 -0.021 0.000 0.790 87 D CB 1.696 42.497 40.800 0.002 0.000 1.480 87 D HN 0.006 nan 8.370 nan 0.000 0.442 88 I N 2.884 123.471 120.570 0.029 0.000 2.439 88 I HA 0.411 4.581 4.170 0.000 0.000 0.285 88 I C -0.473 175.697 176.117 0.089 0.000 1.021 88 I CA -0.561 60.752 61.300 0.022 0.000 1.091 88 I CB 1.742 39.705 38.000 -0.060 0.000 1.242 88 I HN 0.252 nan 8.210 nan 0.000 0.439 89 I N 8.202 128.866 120.570 0.156 0.000 2.537 89 I HA 0.318 4.488 4.170 0.000 0.000 0.276 89 I C -2.455 173.830 176.117 0.280 0.000 1.063 89 I CA -1.782 59.653 61.300 0.225 0.000 1.144 89 I CB 1.185 39.348 38.000 0.272 0.000 1.252 89 I HN 0.195 nan 8.210 nan 0.000 0.480 90 P HA 0.026 nan 4.420 nan 0.000 0.274 90 P C -0.331 177.004 177.300 0.058 0.000 1.231 90 P CA -0.032 63.120 63.100 0.087 0.000 0.790 90 P CB 0.429 32.160 31.700 0.051 0.000 0.951 91 H N 3.673 122.561 119.070 -0.303 0.000 2.815 91 H HA 0.035 4.591 4.556 0.000 0.000 0.350 91 H C -1.503 173.663 175.328 -0.270 0.000 1.080 91 H CA -1.091 54.527 56.048 -0.717 0.000 1.433 91 H CB 0.568 29.734 29.762 -0.993 0.000 1.432 91 H HN 0.216 nan 8.280 nan 0.000 0.592 92 P HA -0.162 nan 4.420 nan 0.000 0.219 92 P C 1.468 178.731 177.300 -0.062 0.000 1.146 92 P CA 1.802 64.746 63.100 -0.259 0.000 0.808 92 P CB 0.113 31.628 31.700 -0.307 0.000 0.779 93 S N -2.488 113.278 115.700 0.109 0.000 2.453 93 S HA -0.168 4.302 4.470 0.000 0.000 0.231 93 S C 1.996 176.675 174.600 0.132 0.000 1.005 93 S CA 0.330 58.631 58.200 0.169 0.000 0.949 93 S CB -1.456 61.903 63.200 0.265 0.000 0.774 93 S HN 0.098 nan 8.310 nan 0.000 0.510 94 Y N 2.073 122.393 120.300 0.034 0.000 2.220 94 Y HA 0.089 4.640 4.550 0.001 0.000 0.291 94 Y C 1.722 177.617 175.900 -0.010 0.000 1.129 94 Y CA 1.119 59.217 58.100 -0.003 0.000 1.161 94 Y CB -0.355 38.091 38.460 -0.024 0.000 0.997 94 Y HN 0.196 nan 8.280 nan 0.000 0.522 95 L N 0.261 121.520 121.223 0.060 0.000 2.109 95 L HA -0.159 4.181 4.340 0.000 0.000 0.207 95 L C 2.319 179.148 176.870 -0.069 0.000 1.086 95 L CA 1.620 56.453 54.840 -0.013 0.000 0.760 95 L CB -1.201 40.887 42.059 0.049 0.000 0.910 95 L HN 0.248 nan 8.230 nan 0.000 0.437 96 Q N -1.024 118.749 119.800 -0.045 0.000 2.123 96 Q HA -0.151 4.189 4.340 0.000 0.000 0.196 96 Q C 1.954 177.917 176.000 -0.063 0.000 0.958 96 Q CA 1.418 57.196 55.803 -0.042 0.000 0.841 96 Q CB 0.264 28.990 28.738 -0.019 0.000 0.915 96 Q HN 0.573 nan 8.270 nan 0.000 0.455 97 E N -1.636 118.518 120.200 -0.076 0.000 2.399 97 E HA 0.107 4.457 4.350 0.000 0.000 0.206 97 E C 0.953 177.465 176.600 -0.146 0.000 0.812 97 E CA 0.875 57.225 56.400 -0.083 0.000 1.138 97 E CB 0.601 30.277 29.700 -0.040 0.000 1.140 97 E HN 0.198 nan 8.360 nan 0.000 0.536 98 G N 0.537 109.208 108.800 -0.214 0.000 2.159 98 G HA2 -0.345 3.615 3.960 0.000 0.000 0.256 98 G HA3 -0.345 3.615 3.960 0.000 0.000 0.256 98 G C 1.105 175.880 174.900 -0.207 0.000 0.977 98 G CA 0.956 45.827 45.100 -0.382 0.000 0.652 98 G HN 0.687 nan 8.290 nan 0.000 0.531 99 S N -0.816 114.827 115.700 -0.096 0.000 2.524 99 S HA 0.448 4.918 4.470 0.000 0.000 0.216 99 S C 0.825 175.436 174.600 0.019 0.000 0.987 99 S CA 1.106 59.273 58.200 -0.056 0.000 0.909 99 S CB 0.098 63.273 63.200 -0.041 0.000 0.781 99 S HN 1.505 nan 8.310 nan 0.000 0.521 100 Q N -1.582 118.266 119.800 0.080 0.000 2.765 100 Q HA 0.525 4.865 4.340 0.000 0.000 0.343 100 Q C 0.255 176.371 176.000 0.193 0.000 0.744 100 Q CA -0.745 55.149 55.803 0.152 0.000 0.882 100 Q CB -0.104 28.716 28.738 0.136 0.000 1.276 100 Q HN 0.682 nan 8.270 nan 0.000 0.508 101 G N 0.836 109.724 108.800 0.147 0.000 2.221 101 G HA2 -0.247 3.713 3.960 0.000 0.000 0.265 101 G HA3 -0.247 3.713 3.960 0.000 0.000 0.265 101 G C -0.526 174.298 174.900 -0.127 0.000 1.041 101 G CA 0.539 45.591 45.100 -0.081 0.000 0.807 101 G HN 0.655 nan 8.290 nan 0.000 0.502 102 D N 0.202 120.564 120.400 -0.063 0.000 2.551 102 D HA 0.505 5.145 4.640 0.000 0.000 0.223 102 D C 0.341 176.492 176.300 -0.249 0.000 1.144 102 D CA -0.088 53.811 54.000 -0.167 0.000 1.025 102 D CB -0.415 40.432 40.800 0.080 0.000 1.085 102 D HN 0.566 nan 8.370 nan 0.000 0.506 103 I N 0.837 121.191 120.570 -0.361 0.000 2.787 103 I HA 0.625 4.795 4.170 0.000 0.000 0.294 103 I C -2.001 174.015 176.117 -0.167 0.000 1.365 103 I CA -0.604 60.533 61.300 -0.272 0.000 1.029 103 I CB 1.746 39.496 38.000 -0.416 0.000 1.313 103 I HN 0.235 nan 8.210 nan 0.000 0.431 104 A N 7.258 130.060 122.820 -0.031 0.000 2.486 104 A HA 0.741 5.061 4.320 0.000 0.000 0.300 104 A C -1.880 175.810 177.584 0.176 0.000 1.048 104 A CA -0.518 51.574 52.037 0.092 0.000 0.696 104 A CB 1.669 20.652 19.000 -0.028 0.000 1.278 104 A HN 0.649 nan 8.150 nan 0.000 0.405 105 L N 2.221 123.608 121.223 0.273 0.000 2.292 105 L HA 0.489 4.829 4.340 0.000 0.000 0.284 105 L C -0.795 176.265 176.870 0.316 0.000 1.065 105 L CA -0.308 54.688 54.840 0.259 0.000 0.806 105 L CB 1.117 43.233 42.059 0.094 0.000 1.175 105 L HN 0.591 nan 8.230 nan 0.000 0.431 106 L N 4.237 125.641 121.223 0.302 0.000 2.305 106 L HA 0.446 4.786 4.340 0.000 0.000 0.284 106 L C -0.273 176.600 176.870 0.006 0.000 1.013 106 L CA -0.419 54.494 54.840 0.122 0.000 0.819 106 L CB 1.628 43.703 42.059 0.027 0.000 1.227 106 L HN 0.598 nan 8.230 nan 0.000 0.417 107 Q N 3.802 123.411 119.800 -0.317 0.000 2.303 107 Q HA 0.468 4.808 4.340 0.000 0.000 0.257 107 Q C -0.825 174.899 176.000 -0.460 0.000 0.941 107 Q CA -0.631 54.632 55.803 -0.901 0.000 0.931 107 Q CB 1.290 29.299 28.738 -1.216 0.000 1.215 107 Q HN 0.588 nan 8.270 nan 0.000 0.437 108 L N 2.431 123.417 121.223 -0.394 0.000 2.467 108 L HA 0.051 4.391 4.340 0.000 0.000 0.270 108 L C 1.437 178.188 176.870 -0.200 0.000 1.205 108 L CA -0.213 54.503 54.840 -0.206 0.000 0.828 108 L CB 0.724 42.703 42.059 -0.133 0.000 1.101 108 L HN 0.803 nan 8.230 nan 0.000 0.479 109 S N 0.549 116.178 115.700 -0.118 0.000 2.382 109 S HA -0.026 4.445 4.470 0.000 0.000 0.228 109 S C 0.609 175.152 174.600 -0.094 0.000 1.027 109 S CA 1.115 59.259 58.200 -0.093 0.000 0.991 109 S CB -0.091 63.077 63.200 -0.052 0.000 0.823 109 S HN 0.461 nan 8.310 nan 0.000 0.469 110 R N 0.438 120.886 120.500 -0.086 0.000 2.771 110 R HA 0.427 4.767 4.340 0.000 0.000 0.274 110 R C -3.121 173.129 176.300 -0.083 0.000 0.987 110 R CA -2.393 53.661 56.100 -0.076 0.000 0.908 110 R CB 0.556 30.826 30.300 -0.050 0.000 1.213 110 R HN 0.058 nan 8.270 nan 0.000 0.468 111 P HA 0.230 nan 4.420 nan 0.000 0.271 111 P C -0.270 176.989 177.300 -0.068 0.000 1.218 111 P CA -0.259 62.793 63.100 -0.079 0.000 0.780 111 P CB 1.137 32.789 31.700 -0.080 0.000 0.901 112 I N 1.175 121.710 120.570 -0.059 0.000 2.577 112 I HA 0.244 4.414 4.170 0.000 0.000 0.305 112 I C 0.083 176.113 176.117 -0.144 0.000 0.986 112 I CA -0.406 60.872 61.300 -0.036 0.000 1.189 112 I CB 1.545 39.586 38.000 0.068 0.000 1.355 112 I HN 0.231 nan 8.210 nan 0.000 0.476 113 T N 6.300 120.799 114.554 -0.092 0.000 2.799 113 T HA 0.397 4.747 4.350 0.000 0.000 0.286 113 T C -0.370 174.335 174.700 0.009 0.000 0.973 113 T CA -0.214 61.796 62.100 -0.151 0.000 1.035 113 T CB 0.250 69.079 68.868 -0.065 0.000 0.932 113 T HN 0.127 nan 8.240 nan 0.000 0.469 114 F N 2.370 122.349 119.950 0.048 0.000 2.490 114 F HA 0.483 5.010 4.527 0.000 0.000 0.336 114 F C 1.371 177.200 175.800 0.048 0.000 1.178 114 F CA -0.916 57.117 58.000 0.055 0.000 1.301 114 F CB 0.249 39.282 39.000 0.056 0.000 1.175 114 F HN 0.641 nan 8.300 nan 0.000 0.593 115 S N 1.091 116.948 115.700 0.262 0.000 2.840 115 S HA 0.528 4.999 4.470 0.000 0.000 0.307 115 S C 0.578 175.209 174.600 0.051 0.000 1.180 115 S CA -1.048 57.241 58.200 0.149 0.000 0.846 115 S CB 1.628 64.930 63.200 0.170 0.000 1.233 115 S HN 0.512 nan 8.310 nan 0.000 0.548 116 R N -0.783 119.688 120.500 -0.048 0.000 2.193 116 R HA -0.003 4.337 4.340 0.000 0.000 0.229 116 R C 0.720 176.727 176.300 -0.489 0.000 1.110 116 R CA 1.699 57.618 56.100 -0.302 0.000 0.988 116 R CB -0.449 29.567 30.300 -0.474 0.000 0.871 116 R HN 0.673 nan 8.270 nan 0.000 0.458 117 Y N -0.843 119.449 120.300 -0.012 0.000 2.444 117 Y HA 0.330 4.885 4.550 0.009 0.000 0.249 117 Y C 0.386 176.280 175.900 -0.011 0.000 1.134 117 Y CA -0.158 57.923 58.100 -0.032 0.000 1.261 117 Y CB 0.928 39.378 38.460 -0.018 0.000 1.143 117 Y HN -0.145 nan 8.280 nan 0.000 0.523 118 I N 1.485 122.136 120.570 0.135 0.000 2.476 118 I HA 0.396 4.566 4.170 0.000 0.000 0.281 118 I C -0.817 175.347 176.117 0.078 0.000 1.040 118 I CA -0.483 60.903 61.300 0.143 0.000 1.094 118 I CB 1.301 39.428 38.000 0.211 0.000 1.219 118 I HN -0.100 nan 8.210 nan 0.000 0.450 119 R N 6.235 126.728 120.500 -0.011 0.000 2.698 119 R HA 0.528 4.868 4.340 0.000 0.000 0.275 119 R C -2.887 173.349 176.300 -0.107 0.000 1.001 119 R CA -1.744 54.220 56.100 -0.228 0.000 0.896 119 R CB 2.928 33.181 30.300 -0.078 0.000 1.218 119 R HN 0.200 nan 8.270 nan 0.000 0.462 120 P HA 0.189 nan 4.420 nan 0.000 0.277 120 P C -0.634 176.594 177.300 -0.119 0.000 1.240 120 P CA -0.315 62.694 63.100 -0.153 0.000 0.798 120 P CB 1.116 32.667 31.700 -0.247 0.000 0.979 121 I N 0.841 121.272 120.570 -0.232 0.000 2.428 121 I HA 0.156 4.326 4.170 0.000 0.000 0.296 121 I C 0.151 176.032 176.117 -0.394 0.000 0.985 121 I CA -0.508 60.403 61.300 -0.648 0.000 1.260 121 I CB 1.169 38.447 38.000 -1.203 0.000 1.389 121 I HN 0.248 nan 8.210 nan 0.000 0.484 122 S N 7.186 122.610 115.700 -0.459 0.000 2.549 122 S HA 0.334 4.804 4.470 0.000 0.000 0.283 122 S C -0.219 174.286 174.600 -0.157 0.000 1.320 122 S CA -0.462 57.527 58.200 -0.353 0.000 1.058 122 S CB 0.487 63.277 63.200 -0.683 0.000 0.882 122 S HN 0.386 nan 8.310 nan 0.000 0.498 123 L N 4.748 125.992 121.223 0.036 0.000 2.334 123 L HA 0.440 4.780 4.340 0.000 0.000 0.277 123 L C -1.889 175.193 176.870 0.353 0.000 1.075 123 L CA -2.108 52.832 54.840 0.167 0.000 0.804 123 L CB 0.621 42.740 42.059 0.099 0.000 1.174 123 L HN 0.394 nan 8.230 nan 0.000 0.438 124 P HA 0.182 nan 4.420 nan 0.000 0.274 124 P C -0.664 176.712 177.300 0.126 0.000 1.231 124 P CA -0.470 62.774 63.100 0.240 0.000 0.790 124 P CB 1.005 32.903 31.700 0.329 0.000 0.951 125 A N 2.268 125.109 122.820 0.035 0.000 2.429 125 A HA 0.337 4.657 4.320 0.000 0.000 0.242 125 A C 1.807 179.396 177.584 0.008 0.000 1.088 125 A CA 0.402 52.446 52.037 0.011 0.000 0.784 125 A CB -0.619 18.358 19.000 -0.038 0.000 1.038 125 A HN 0.612 nan 8.150 nan 0.000 0.501 126 A N -0.086 122.737 122.820 0.005 0.000 1.948 126 A HA -0.145 4.175 4.320 0.000 0.000 0.220 126 A C 1.537 179.104 177.584 -0.028 0.000 1.177 126 A CA 1.891 53.925 52.037 -0.006 0.000 0.636 126 A CB -0.305 18.690 19.000 -0.009 0.000 0.815 126 A HN 0.702 nan 8.150 nan 0.000 0.449 127 Q N -0.680 119.091 119.800 -0.047 0.000 2.189 127 Q HA 0.456 4.797 4.340 0.000 0.000 0.221 127 Q C 0.150 176.083 176.000 -0.112 0.000 0.848 127 Q CA 0.374 56.137 55.803 -0.067 0.000 1.007 127 Q CB -0.325 28.374 28.738 -0.064 0.000 1.116 127 Q HN 0.565 nan 8.270 nan 0.000 0.481 128 A N 0.794 123.536 122.820 -0.130 0.000 2.477 128 A HA 0.357 4.677 4.320 0.000 0.000 0.246 128 A C 0.106 177.509 177.584 -0.302 0.000 1.078 128 A CA 0.184 52.050 52.037 -0.286 0.000 0.770 128 A CB 0.448 19.254 19.000 -0.324 0.000 1.011 128 A HN 0.098 nan 8.150 nan 0.000 0.494 129 S N 0.710 116.150 115.700 -0.433 0.000 2.482 129 S HA 0.705 5.175 4.470 0.000 0.000 0.303 129 S C -1.128 173.148 174.600 -0.541 0.000 1.091 129 S CA -0.178 57.835 58.200 -0.311 0.000 1.057 129 S CB 0.450 63.545 63.200 -0.175 0.000 1.031 129 S HN 0.452 nan 8.310 nan 0.000 0.485 130 F N 3.670 123.577 119.950 -0.071 0.000 2.449 130 F HA 0.429 4.954 4.527 -0.003 0.000 0.342 130 F C -2.039 173.730 175.800 -0.050 0.000 1.127 130 F CA -2.082 55.877 58.000 -0.068 0.000 0.975 130 F CB 1.166 40.128 39.000 -0.064 0.000 1.146 130 F HN 0.311 nan 8.300 nan 0.000 0.444 131 P HA 0.064 nan 4.420 nan 0.000 0.271 131 P C -0.623 176.712 177.300 0.058 0.000 1.216 131 P CA -0.353 62.770 63.100 0.039 0.000 0.776 131 P CB 0.429 32.138 31.700 0.014 0.000 0.881 132 N N 1.757 120.479 118.700 0.037 0.000 2.219 132 N HA 0.041 4.781 4.740 0.000 0.000 0.263 132 N C 1.637 177.172 175.510 0.041 0.000 1.269 132 N CA 1.718 54.786 53.050 0.030 0.000 0.831 132 N CB -0.287 38.211 38.487 0.019 0.000 1.059 132 N HN 0.816 nan 8.380 nan 0.000 0.475 133 G N -0.099 108.728 108.800 0.046 0.000 2.217 133 G HA2 -0.294 3.666 3.960 0.000 0.000 0.246 133 G HA3 -0.294 3.666 3.960 0.000 0.000 0.246 133 G C 0.090 175.088 174.900 0.163 0.000 0.990 133 G CA 0.088 45.239 45.100 0.086 0.000 0.627 133 G HN 0.576 nan 8.290 nan 0.000 0.522 134 L N 2.741 124.037 121.223 0.122 0.000 2.540 134 L HA 0.286 4.626 4.340 0.000 0.000 0.276 134 L C 0.696 177.686 176.870 0.201 0.000 1.212 134 L CA 0.114 55.045 54.840 0.151 0.000 0.893 134 L CB -0.100 42.035 42.059 0.126 0.000 1.138 134 L HN 0.355 nan 8.230 nan 0.000 0.491 135 H N 5.260 124.348 119.070 0.029 0.000 2.846 135 H HA 0.220 4.776 4.556 0.000 0.000 0.278 135 H C -0.204 175.171 175.328 0.078 0.000 1.117 135 H CA -0.831 55.243 56.048 0.043 0.000 1.406 135 H CB 0.399 30.197 29.762 0.060 0.000 1.445 135 H HN 0.699 nan 8.280 nan 0.000 0.469 136 c N 2.174 120.832 118.600 0.097 0.000 2.451 136 c HA 0.453 5.023 4.570 0.000 0.000 0.391 136 c C 0.656 174.793 174.090 0.078 0.000 1.286 136 c CA -0.511 55.886 56.329 0.113 0.000 1.935 136 c CB 1.706 44.186 42.510 -0.050 0.000 2.188 136 c HN 0.696 nan 8.230 nan 0.000 0.523 137 T N 0.752 115.331 114.554 0.042 0.000 2.879 137 T HA 0.481 4.832 4.350 0.000 0.000 0.290 137 T C -0.905 173.612 174.700 -0.305 0.000 0.993 137 T CA -0.184 61.823 62.100 -0.154 0.000 0.975 137 T CB 1.489 70.186 68.868 -0.284 0.000 0.981 137 T HN 0.562 nan 8.240 nan 0.000 0.439 138 V N 4.425 124.182 119.914 -0.261 0.000 2.532 138 V HA 0.880 5.000 4.120 0.000 0.000 0.295 138 V C -0.238 175.650 176.094 -0.343 0.000 1.041 138 V CA -0.139 62.034 62.300 -0.211 0.000 0.926 138 V CB 1.663 33.485 31.823 -0.002 0.000 0.992 138 V HN 1.110 nan 8.190 nan 0.000 0.457 139 T N 2.540 116.879 114.554 -0.359 0.000 2.906 139 T HA 0.971 5.321 4.350 0.000 0.000 0.295 139 T C -0.213 174.294 174.700 -0.322 0.000 1.061 139 T CA -0.199 61.622 62.100 -0.465 0.000 1.000 139 T CB 1.708 70.135 68.868 -0.735 0.000 1.103 139 T HN 1.636 nan 8.240 nan 0.000 0.486 140 G N -0.376 108.178 108.800 -0.409 0.000 2.313 140 G HA2 0.384 4.344 3.960 0.000 0.000 0.296 140 G HA3 0.384 4.344 3.960 0.000 0.000 0.296 140 G C -1.430 173.242 174.900 -0.379 0.000 1.356 140 G CA -0.829 44.078 45.100 -0.321 0.000 0.833 140 G HN 0.663 nan 8.290 nan 0.000 0.552 141 W N 1.187 122.432 121.300 -0.092 0.000 2.966 141 W HA 0.398 5.059 4.660 0.001 0.000 0.406 141 W C 1.083 177.532 176.519 -0.117 0.000 1.027 141 W CA -0.165 57.064 57.345 -0.193 0.000 1.930 141 W CB 0.853 30.020 29.460 -0.488 0.000 1.144 141 W HN 0.834 nan 8.180 nan 0.000 0.626 142 G N -0.438 108.459 108.800 0.163 0.000 2.683 142 G HA2 -0.023 3.937 3.960 0.000 0.000 0.260 142 G HA3 -0.023 3.937 3.960 0.000 0.000 0.260 142 G C -0.340 174.684 174.900 0.206 0.000 1.238 142 G CA -0.522 44.674 45.100 0.159 0.000 0.934 142 G HN 0.298 nan 8.290 nan 0.000 0.534 143 H N 2.356 121.471 119.070 0.075 0.000 3.440 143 H HA 0.025 4.581 4.556 -0.000 0.000 0.232 143 H C -1.309 174.038 175.328 0.031 0.000 1.130 143 H CA -1.199 54.880 56.048 0.051 0.000 1.459 143 H CB -0.342 29.449 29.762 0.048 0.000 1.607 143 H HN 0.310 nan 8.280 nan 0.000 0.515 154 P HA 0.075 nan 4.420 nan 0.000 0.280 154 P C -0.141 177.179 177.300 0.032 0.000 1.244 154 P CA -0.703 62.282 63.100 -0.192 0.000 0.784 154 P CB 0.917 32.516 31.700 -0.169 0.000 0.913 155 L N 3.797 125.063 121.223 0.071 0.000 2.540 155 L HA -0.010 4.330 4.340 0.000 0.000 0.276 155 L C 0.359 177.141 176.870 -0.147 0.000 1.212 155 L CA 1.083 55.678 54.840 -0.410 0.000 0.893 155 L CB -0.233 41.624 42.059 -0.336 0.000 1.138 155 L HN 0.314 nan 8.230 nan 0.000 0.491 156 Q N 4.654 124.271 119.800 -0.305 0.000 2.226 156 Q HA 0.400 4.740 4.340 0.000 0.000 0.256 156 Q C -0.920 174.928 176.000 -0.254 0.000 0.962 156 Q CA -0.431 55.269 55.803 -0.172 0.000 0.887 156 Q CB 1.811 30.473 28.738 -0.126 0.000 1.282 156 Q HN 0.769 nan 8.270 nan 0.000 0.449 157 Q N 0.565 120.256 119.800 -0.181 0.000 2.423 157 Q HA 0.795 5.135 4.340 0.000 0.000 0.278 157 Q C -1.482 174.428 176.000 -0.150 0.000 1.097 157 Q CA -1.081 54.568 55.803 -0.257 0.000 0.809 157 Q CB 2.166 30.809 28.738 -0.159 0.000 1.391 157 Q HN 0.380 nan 8.270 nan 0.000 0.428 158 L N 0.494 121.612 121.223 -0.175 0.000 2.543 158 L HA 0.419 4.759 4.340 0.000 0.000 0.265 158 L C -1.398 175.425 176.870 -0.079 0.000 0.945 158 L CA -0.211 54.576 54.840 -0.089 0.000 0.869 158 L CB 2.375 44.389 42.059 -0.075 0.000 1.294 158 L HN 0.909 nan 8.230 nan 0.000 0.405 159 E N 3.856 124.044 120.200 -0.019 0.000 2.289 159 E HA 0.601 4.951 4.350 0.000 0.000 0.278 159 E C -1.279 175.275 176.600 -0.077 0.000 1.032 159 E CA -0.559 55.842 56.400 0.002 0.000 0.854 159 E CB 1.061 30.819 29.700 0.096 0.000 1.046 159 E HN 0.574 nan 8.360 nan 0.000 0.409 160 V N 2.022 121.861 119.914 -0.125 0.000 2.733 160 V HA 0.555 4.676 4.120 0.000 0.000 0.306 160 V C -2.772 173.174 176.094 -0.248 0.000 1.084 160 V CA -2.629 59.566 62.300 -0.176 0.000 0.905 160 V CB 1.386 33.140 31.823 -0.115 0.000 1.010 160 V HN 0.601 nan 8.190 nan 0.000 0.424 161 P HA 0.404 nan 4.420 nan 0.000 0.278 161 P C -0.243 176.981 177.300 -0.127 0.000 1.238 161 P CA -0.339 62.613 63.100 -0.247 0.000 0.794 161 P CB 0.666 32.235 31.700 -0.218 0.000 0.955 162 L N 2.987 124.164 121.223 -0.076 0.000 2.456 162 L HA 0.234 4.574 4.340 0.000 0.000 0.272 162 L C 0.517 177.364 176.870 -0.038 0.000 1.189 162 L CA 0.300 55.097 54.840 -0.070 0.000 0.846 162 L CB -0.194 41.844 42.059 -0.035 0.000 1.111 162 L HN 0.248 nan 8.230 nan 0.000 0.475 163 I N 2.021 122.567 120.570 -0.038 0.000 2.447 163 I HA 0.165 4.335 4.170 0.000 0.000 0.287 163 I C 0.386 176.498 176.117 -0.009 0.000 1.023 163 I CA -0.411 60.878 61.300 -0.019 0.000 1.083 163 I CB 2.110 40.096 38.000 -0.023 0.000 1.245 163 I HN 0.702 nan 8.210 nan 0.000 0.434 164 S N 5.640 121.341 115.700 0.002 0.000 2.576 164 S HA 0.086 4.556 4.470 0.000 0.000 0.272 164 S C 1.305 175.912 174.600 0.011 0.000 1.352 164 S CA -0.344 57.862 58.200 0.010 0.000 1.021 164 S CB 0.795 64.002 63.200 0.012 0.000 0.887 164 S HN 0.837 nan 8.310 nan 0.000 0.542 165 R N 0.750 121.262 120.500 0.020 0.000 2.148 165 R HA -0.034 4.306 4.340 0.000 0.000 0.227 165 R C 1.358 177.675 176.300 0.029 0.000 1.103 165 R CA 1.460 57.576 56.100 0.027 0.000 0.983 165 R CB -0.547 29.779 30.300 0.044 0.000 0.874 165 R HN 0.671 nan 8.270 nan 0.000 0.451 166 E N 0.881 121.095 120.200 0.024 0.000 2.072 166 E HA -0.078 4.272 4.350 0.000 0.000 0.191 166 E C 1.942 178.554 176.600 0.019 0.000 0.985 166 E CA 1.916 58.329 56.400 0.023 0.000 0.801 166 E CB -0.331 29.380 29.700 0.018 0.000 0.750 166 E HN 0.267 nan 8.360 nan 0.000 0.452 167 T N 0.016 114.578 114.554 0.014 0.000 2.746 167 T HA -0.200 4.151 4.350 0.000 0.000 0.267 167 T C 1.994 176.699 174.700 0.010 0.000 1.039 167 T CA 1.206 63.312 62.100 0.010 0.000 1.142 167 T CB -0.591 68.280 68.868 0.006 0.000 0.866 167 T HN 0.323 nan 8.240 nan 0.000 0.444 168 c N 1.637 120.241 118.600 0.006 0.000 2.413 168 c HA -0.125 4.445 4.570 0.000 0.000 0.276 168 c C 2.580 176.681 174.090 0.018 0.000 1.236 168 c CA 1.088 57.416 56.329 -0.003 0.000 1.735 168 c CB -1.611 40.885 42.510 -0.023 0.000 2.031 168 c HN 0.631 nan 8.230 nan 0.000 0.474 169 N N 0.012 118.735 118.700 0.037 0.000 2.104 169 N HA -0.133 4.607 4.740 0.000 0.000 0.190 169 N C 1.889 177.426 175.510 0.045 0.000 1.024 169 N CA 1.770 54.855 53.050 0.058 0.000 0.853 169 N CB -0.124 38.400 38.487 0.061 0.000 1.008 169 N HN 0.459 nan 8.380 nan 0.000 0.424 170 S N 0.793 116.512 115.700 0.031 0.000 2.370 170 S HA -0.081 4.389 4.470 0.000 0.000 0.226 170 S C 1.929 176.544 174.600 0.024 0.000 1.033 170 S CA 0.847 59.062 58.200 0.026 0.000 1.011 170 S CB -0.271 62.940 63.200 0.019 0.000 0.852 170 S HN 0.245 nan 8.310 nan 0.000 0.457 171 L N 0.891 122.126 121.223 0.021 0.000 2.056 171 L HA -0.093 4.247 4.340 0.000 0.000 0.207 171 L C 1.527 178.413 176.870 0.027 0.000 1.078 171 L CA 0.881 55.732 54.840 0.017 0.000 0.749 171 L CB -0.356 41.707 42.059 0.007 0.000 0.901 171 L HN 0.326 nan 8.230 nan 0.000 0.433 179 D N 1.038 121.474 120.400 0.060 0.000 2.395 179 D HA 0.126 4.766 4.640 0.000 0.000 0.226 179 D C 0.445 176.831 176.300 0.143 0.000 1.146 179 D CA 0.074 54.118 54.000 0.073 0.000 0.830 179 D CB 0.065 40.926 40.800 0.101 0.000 0.958 179 D HN 0.128 nan 8.370 nan 0.000 0.501 180 M N -0.125 119.552 119.600 0.128 0.000 2.644 180 M HA 0.513 4.993 4.480 0.000 0.000 0.304 180 M C -1.127 175.227 176.300 0.090 0.000 1.215 180 M CA -1.184 54.197 55.300 0.136 0.000 0.871 180 M CB 3.491 36.194 32.600 0.171 0.000 1.740 180 M HN -0.176 nan 8.290 nan 0.000 0.464 181 V N 0.216 120.179 119.914 0.082 0.000 3.114 181 V HA 0.670 4.790 4.120 0.000 0.000 0.308 181 V C -1.530 174.597 176.094 0.055 0.000 1.168 181 V CA -0.413 61.914 62.300 0.045 0.000 1.015 181 V CB 2.432 34.267 31.823 0.019 0.000 1.050 181 V HN 1.077 nan 8.190 nan 0.000 0.433 182 c N 2.715 121.325 118.600 0.015 0.000 2.505 182 c HA 0.943 5.513 4.570 0.000 0.000 0.358 182 c C 0.722 174.810 174.090 -0.004 0.000 1.226 182 c CA 0.277 56.629 56.329 0.037 0.000 1.900 182 c CB 1.365 43.852 42.510 -0.039 0.000 2.306 182 c HN 1.168 nan 8.230 nan 0.000 0.512 183 A N 0.650 123.500 122.820 0.051 0.000 2.758 183 A HA 0.593 4.913 4.320 0.000 0.000 0.223 183 A C 0.592 178.175 177.584 -0.000 0.000 0.877 183 A CA 0.534 52.537 52.037 -0.058 0.000 1.152 183 A CB -0.785 18.053 19.000 -0.269 0.000 1.239 183 A HN 1.855 nan 8.150 nan 0.000 0.470 189 D N 0.733 121.130 120.400 -0.006 0.000 2.710 189 D HA 0.481 5.121 4.640 0.000 0.000 0.276 189 D C -1.423 174.875 176.300 -0.004 0.000 1.267 189 D CA -0.344 53.655 54.000 -0.002 0.000 0.772 189 D CB 1.824 42.619 40.800 -0.009 0.000 1.299 189 D HN 0.451 nan 8.370 nan 0.000 0.421 190 A N 0.244 123.058 122.820 -0.009 0.000 2.351 190 A HA 0.587 4.907 4.320 0.000 0.000 0.257 190 A C 0.107 177.670 177.584 -0.035 0.000 1.087 190 A CA -0.189 51.829 52.037 -0.031 0.000 0.798 190 A CB 0.442 19.395 19.000 -0.079 0.000 1.033 190 A HN 0.581 nan 8.150 nan 0.000 0.488 191 c N -0.199 118.390 118.600 -0.017 0.000 3.235 191 c HA 0.604 5.174 4.570 0.000 0.000 0.351 191 c C -0.421 173.636 174.090 -0.056 0.000 1.520 191 c CA -0.517 55.806 56.329 -0.010 0.000 1.474 191 c CB 1.416 43.958 42.510 0.053 0.000 2.019 191 c HN 0.982 nan 8.230 nan 0.000 0.446 192 Q N 0.576 120.290 119.800 -0.143 0.000 2.286 192 Q HA 0.410 4.750 4.340 0.000 0.000 0.290 192 Q C 0.941 176.797 176.000 -0.240 0.000 1.049 192 Q CA 1.951 57.614 55.803 -0.233 0.000 0.923 192 Q CB 0.133 28.632 28.738 -0.399 0.000 1.183 192 Q HN 1.350 nan 8.270 nan 0.000 0.383 193 G N 2.581 111.357 108.800 -0.039 0.000 2.213 193 G HA2 -0.231 3.729 3.960 0.000 0.000 0.236 193 G HA3 -0.231 3.729 3.960 0.000 0.000 0.236 193 G C 0.495 175.547 174.900 0.254 0.000 0.991 193 G CA 0.171 45.356 45.100 0.142 0.000 0.629 193 G HN 0.620 nan 8.290 nan 0.000 0.517 194 D N 0.904 121.377 120.400 0.121 0.000 2.333 194 D HA 0.190 4.830 4.640 0.000 0.000 0.208 194 D C 1.393 177.741 176.300 0.079 0.000 0.984 194 D CA 0.695 54.758 54.000 0.106 0.000 0.873 194 D CB 0.055 40.871 40.800 0.025 0.000 0.935 194 D HN 0.333 nan 8.370 nan 0.000 0.521 195 S N -0.351 115.391 115.700 0.071 0.000 2.715 195 S HA 0.206 4.676 4.470 0.000 0.000 0.318 195 S C 1.554 176.157 174.600 0.004 0.000 1.242 195 S CA 1.030 59.269 58.200 0.064 0.000 1.044 195 S CB 0.551 63.839 63.200 0.147 0.000 0.760 195 S HN 0.516 nan 8.310 nan 0.000 0.501 196 G N 2.440 111.230 108.800 -0.018 0.000 2.268 196 G HA2 -0.190 3.770 3.960 0.000 0.000 0.240 196 G HA3 -0.190 3.770 3.960 0.000 0.000 0.240 196 G C 0.441 175.370 174.900 0.048 0.000 1.010 196 G CA 0.059 45.140 45.100 -0.030 0.000 0.618 196 G HN 1.135 nan 8.290 nan 0.000 0.516 197 G N 0.775 109.622 108.800 0.077 0.000 2.621 197 G HA2 0.627 4.587 3.960 0.000 0.000 0.271 197 G HA3 0.627 4.587 3.960 0.000 0.000 0.271 197 G C -2.252 172.714 174.900 0.109 0.000 1.236 197 G CA -0.368 44.795 45.100 0.105 0.000 0.958 197 G HN 0.340 nan 8.290 nan 0.000 0.512 198 P HA 0.253 nan 4.420 nan 0.000 0.288 198 P C -0.931 176.403 177.300 0.057 0.000 1.267 198 P CA -0.587 62.580 63.100 0.112 0.000 0.815 198 P CB 1.889 33.714 31.700 0.208 0.000 0.989 199 L N 2.951 124.186 121.223 0.021 0.000 2.272 199 L HA 0.320 4.660 4.340 0.000 0.000 0.284 199 L C -0.342 176.466 176.870 -0.103 0.000 1.045 199 L CA 0.115 54.868 54.840 -0.146 0.000 0.842 199 L CB 0.158 41.941 42.059 -0.459 0.000 1.224 199 L HN 0.205 nan 8.230 nan 0.000 0.430 200 S N 4.092 119.792 115.700 -0.000 0.000 2.438 200 S HA 0.501 4.972 4.470 0.000 0.000 0.293 200 S C -0.500 174.303 174.600 0.338 0.000 1.141 200 S CA -0.509 57.820 58.200 0.215 0.000 1.080 200 S CB 0.561 64.050 63.200 0.482 0.000 0.978 200 S HN 0.686 nan 8.310 nan 0.000 0.479 201 c N 5.572 124.302 118.600 0.217 0.000 2.411 201 c HA 0.653 5.224 4.570 0.000 0.000 0.330 201 c C -2.331 171.823 174.090 0.107 0.000 1.224 201 c CA -1.661 54.746 56.329 0.130 0.000 1.770 201 c CB 1.440 43.837 42.510 -0.189 0.000 2.297 201 c HN 0.584 nan 8.230 nan 0.000 0.507 202 P HA 0.413 nan 4.420 nan 0.000 0.293 202 P C -1.116 176.074 177.300 -0.184 0.000 1.300 202 P CA 0.111 62.844 63.100 -0.611 0.000 0.792 202 P CB 1.248 32.408 31.700 -0.900 0.000 0.925 203 V N -0.612 119.244 119.914 -0.097 0.000 2.851 203 V HA 0.420 4.540 4.120 0.000 0.000 0.307 203 V C 0.068 176.159 176.094 -0.005 0.000 1.129 203 V CA -0.935 61.355 62.300 -0.016 0.000 0.932 203 V CB 1.687 33.521 31.823 0.018 0.000 1.024 203 V HN 0.481 nan 8.190 nan 0.000 0.426 204 E N 2.807 122.979 120.200 -0.046 0.000 2.269 204 E HA -0.274 4.076 4.350 0.000 0.000 0.223 204 E C 1.323 177.903 176.600 -0.034 0.000 1.244 204 E CA 1.543 57.925 56.400 -0.030 0.000 0.713 204 E CB -1.371 28.328 29.700 -0.002 0.000 1.178 204 E HN 2.297 nan 8.360 nan 0.000 0.370 205 G N -1.242 107.505 108.800 -0.089 0.000 2.179 205 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 205 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 205 G C 0.395 175.231 174.900 -0.107 0.000 0.977 205 G CA 0.725 45.772 45.100 -0.089 0.000 0.641 205 G HN 0.308 nan 8.290 nan 0.000 0.533 206 L N -2.193 118.949 121.223 -0.135 0.000 2.260 206 L HA 0.876 5.217 4.340 0.000 0.000 0.265 206 L C -0.190 176.493 176.870 -0.312 0.000 1.015 206 L CA -1.505 53.270 54.840 -0.108 0.000 0.826 206 L CB 1.162 43.186 42.059 -0.058 0.000 1.373 206 L HN 0.104 nan 8.230 nan 0.000 0.450 207 W N -0.601 120.655 121.300 -0.074 0.000 2.702 207 W HA 0.576 5.228 4.660 -0.012 0.000 0.331 207 W C -0.994 175.330 176.519 -0.326 0.000 1.049 207 W CA -0.207 57.110 57.345 -0.046 0.000 1.230 207 W CB 1.130 30.614 29.460 0.041 0.000 1.408 207 W HN 0.101 nan 8.180 nan 0.000 0.492 208 Y N 2.062 122.407 120.300 0.075 0.000 2.524 208 Y HA 0.480 5.031 4.550 0.001 0.000 0.344 208 Y C -0.233 175.590 175.900 -0.128 0.000 1.012 208 Y CA -1.366 56.718 58.100 -0.027 0.000 1.068 208 Y CB 1.704 40.244 38.460 0.134 0.000 1.249 208 Y HN 0.157 nan 8.280 nan 0.000 0.468 209 L N 2.328 123.541 121.223 -0.017 0.000 2.385 209 L HA 0.257 4.597 4.340 0.000 0.000 0.285 209 L C 0.671 177.485 176.870 -0.093 0.000 1.125 209 L CA 0.831 55.627 54.840 -0.073 0.000 0.890 209 L CB -0.125 41.896 42.059 -0.063 0.000 1.251 209 L HN 0.801 nan 8.230 nan 0.000 0.445 210 T N 2.681 117.069 114.554 -0.276 0.000 2.937 210 T HA 0.294 4.644 4.350 0.000 0.000 0.260 210 T C 0.631 175.209 174.700 -0.204 0.000 1.051 210 T CA 0.777 62.583 62.100 -0.490 0.000 1.141 210 T CB 0.080 68.379 68.868 -0.947 0.000 0.879 210 T HN 0.694 nan 8.240 nan 0.000 0.459 211 G N -0.115 108.603 108.800 -0.136 0.000 2.672 211 G HA2 0.686 4.646 3.960 0.000 0.000 0.292 211 G HA3 0.686 4.646 3.960 0.000 0.000 0.292 211 G C -1.762 173.217 174.900 0.132 0.000 1.375 211 G CA -0.759 44.348 45.100 0.013 0.000 0.890 211 G HN 0.257 nan 8.290 nan 0.000 0.476 212 I N 0.820 121.517 120.570 0.212 0.000 2.436 212 I HA 0.249 4.420 4.170 0.000 0.000 0.289 212 I C 0.081 176.295 176.117 0.163 0.000 1.010 212 I CA -0.983 60.420 61.300 0.171 0.000 1.098 212 I CB 2.277 40.331 38.000 0.090 0.000 1.266 212 I HN 0.139 nan 8.210 nan 0.000 0.434 213 V N 5.369 125.339 119.914 0.092 0.000 2.557 213 V HA -0.039 4.081 4.120 0.000 0.000 0.301 213 V C 0.851 176.881 176.094 -0.107 0.000 1.026 213 V CA 0.880 63.048 62.300 -0.220 0.000 1.137 213 V CB 0.933 32.675 31.823 -0.134 0.000 0.917 213 V HN 0.980 nan 8.190 nan 0.000 0.484 214 S N 4.960 120.551 115.700 -0.182 0.000 3.249 214 S HA 0.334 4.804 4.470 0.000 0.000 0.237 214 S C -0.104 174.603 174.600 0.178 0.000 1.007 214 S CA 0.036 58.310 58.200 0.124 0.000 0.811 214 S CB 0.560 63.879 63.200 0.198 0.000 0.832 214 S HN 0.875 nan 8.310 nan 0.000 0.573 215 W N -0.140 121.067 121.300 -0.154 0.000 2.959 215 W HA 0.642 5.303 4.660 0.001 0.000 0.358 215 W C -0.308 176.132 176.519 -0.132 0.000 1.228 215 W CA -0.481 56.777 57.345 -0.145 0.000 1.183 215 W CB 0.275 29.657 29.460 -0.130 0.000 1.467 215 W HN 0.555 nan 8.180 nan 0.000 0.578 216 G N -0.169 108.762 108.800 0.217 0.000 2.428 216 G HA2 0.248 4.208 3.960 0.000 0.000 0.305 216 G HA3 0.248 4.208 3.960 0.000 0.000 0.305 216 G C -1.852 173.173 174.900 0.208 0.000 1.260 216 G CA -0.361 44.761 45.100 0.037 0.000 0.853 216 G HN 0.559 nan 8.290 nan 0.000 0.480 217 D N -0.295 120.167 120.400 0.104 0.000 2.511 217 D HA 0.606 5.246 4.640 0.000 0.000 0.283 217 D C 1.083 177.415 176.300 0.054 0.000 1.198 217 D CA 0.429 54.485 54.000 0.095 0.000 1.097 217 D CB 1.308 42.155 40.800 0.079 0.000 1.160 217 D HN 0.679 nan 8.370 nan 0.000 0.589 218 A N -0.049 122.798 122.820 0.045 0.000 2.565 218 A HA 0.148 4.468 4.320 0.000 0.000 0.237 218 A C 0.880 178.483 177.584 0.031 0.000 1.053 218 A CA 0.060 52.122 52.037 0.040 0.000 0.755 218 A CB -0.680 18.343 19.000 0.039 0.000 0.980 218 A HN 0.606 nan 8.150 nan 0.000 0.506 219 c N 2.345 120.966 118.600 0.036 0.000 2.633 219 c HA 0.554 5.124 4.570 0.000 0.000 0.415 219 c C 1.482 175.584 174.090 0.021 0.000 1.393 219 c CA 0.124 56.468 56.329 0.024 0.000 1.700 219 c CB -0.886 41.645 42.510 0.035 0.000 2.541 219 c HN 2.577 nan 8.230 nan 0.000 0.603 220 G N 2.770 111.575 108.800 0.008 0.000 2.159 220 G HA2 0.116 4.076 3.960 0.000 0.000 0.256 220 G HA3 0.116 4.076 3.960 0.000 0.000 0.256 220 G C 0.435 175.340 174.900 0.008 0.000 0.977 220 G CA 0.340 45.444 45.100 0.007 0.000 0.652 220 G HN 2.172 nan 8.290 nan 0.000 0.531 221 A N 0.941 123.767 122.820 0.011 0.000 2.483 221 A HA 0.544 4.864 4.320 0.000 0.000 0.238 221 A C 1.226 178.815 177.584 0.008 0.000 1.070 221 A CA 0.453 52.497 52.037 0.013 0.000 0.770 221 A CB 0.225 19.235 19.000 0.018 0.000 1.008 221 A HN 0.994 nan 8.150 nan 0.000 0.497 222 R N 2.346 122.852 120.500 0.009 0.000 2.698 222 R HA 0.027 4.367 4.340 0.000 0.000 0.266 222 R C -0.356 175.948 176.300 0.008 0.000 1.026 222 R CA 0.125 56.230 56.100 0.007 0.000 1.102 222 R CB -0.503 29.802 30.300 0.008 0.000 0.978 222 R HN 0.784 nan 8.270 nan 0.000 0.436 223 N N 0.173 118.876 118.700 0.005 0.000 2.708 223 N HA -0.176 4.564 4.740 0.000 0.000 0.251 223 N C -0.769 174.743 175.510 0.004 0.000 1.123 223 N CA 1.042 54.095 53.050 0.006 0.000 0.739 223 N CB -0.449 38.045 38.487 0.012 0.000 1.113 223 N HN 0.606 nan 8.380 nan 0.000 0.561 224 R N -0.865 119.633 120.500 -0.005 0.000 2.627 224 R HA 0.234 4.574 4.340 0.000 0.000 0.251 224 R C -2.587 173.687 176.300 -0.043 0.000 1.524 224 R CA -0.962 55.130 56.100 -0.013 0.000 1.606 224 R CB 1.220 31.525 30.300 0.008 0.000 1.396 224 R HN 0.123 nan 8.270 nan 0.000 0.724 225 P HA 0.045 nan 4.420 nan 0.000 0.272 225 P C 0.582 177.811 177.300 -0.118 0.000 1.223 225 P CA 0.054 63.120 63.100 -0.056 0.000 0.784 225 P CB 0.836 32.514 31.700 -0.038 0.000 0.923 226 G N 0.973 109.720 108.800 -0.089 0.000 2.484 226 G HA2 0.322 4.282 3.960 0.000 0.000 0.235 226 G HA3 0.322 4.282 3.960 0.000 0.000 0.235 226 G C -0.380 174.347 174.900 -0.288 0.000 1.282 226 G CA -0.287 44.676 45.100 -0.228 0.000 0.857 226 G HN 0.362 nan 8.290 nan 0.000 0.571 227 V N 1.935 121.452 119.914 -0.661 0.000 2.581 227 V HA 0.519 4.639 4.120 0.000 0.000 0.303 227 V C -0.849 174.871 176.094 -0.624 0.000 1.041 227 V CA -0.652 61.243 62.300 -0.674 0.000 0.907 227 V CB 1.244 32.162 31.823 -1.507 0.000 0.994 227 V HN 0.664 nan 8.190 nan 0.000 0.442 228 Y N 0.437 120.606 120.300 -0.217 0.000 2.477 228 Y HA 0.468 5.019 4.550 0.001 0.000 0.347 228 Y C 0.655 176.553 175.900 -0.003 0.000 0.981 228 Y CA -0.864 57.186 58.100 -0.083 0.000 1.033 228 Y CB 2.163 40.576 38.460 -0.078 0.000 1.245 228 Y HN 0.540 nan 8.280 nan 0.000 0.455 229 T N 4.247 118.913 114.554 0.186 0.000 2.870 229 T HA 0.263 4.613 4.350 0.000 0.000 0.300 229 T C -0.014 174.802 174.700 0.194 0.000 0.989 229 T CA -0.368 61.845 62.100 0.188 0.000 1.139 229 T CB 0.095 69.041 68.868 0.130 0.000 0.920 229 T HN 0.342 nan 8.240 nan 0.000 0.537 230 L N 2.994 124.338 121.223 0.202 0.000 2.361 230 L HA 0.259 4.599 4.340 0.000 0.000 0.278 230 L C 1.635 178.640 176.870 0.225 0.000 1.113 230 L CA -0.541 54.396 54.840 0.162 0.000 0.849 230 L CB 0.638 42.768 42.059 0.119 0.000 1.155 230 L HN 0.860 nan 8.230 nan 0.000 0.452 231 A N 2.161 125.086 122.820 0.175 0.000 1.972 231 A HA -0.160 4.161 4.320 0.000 0.000 0.219 231 A C 2.302 180.005 177.584 0.197 0.000 1.169 231 A CA 1.702 53.865 52.037 0.209 0.000 0.635 231 A CB -0.421 18.666 19.000 0.145 0.000 0.810 231 A HN 0.856 nan 8.150 nan 0.000 0.446 232 S N -0.384 115.408 115.700 0.153 0.000 2.399 232 S HA -0.123 4.347 4.470 0.000 0.000 0.231 232 S C 1.874 176.482 174.600 0.013 0.000 1.022 232 S CA 1.532 59.795 58.200 0.106 0.000 0.983 232 S CB -0.674 62.597 63.200 0.118 0.000 0.803 232 S HN 0.408 nan 8.310 nan 0.000 0.480 233 S N 0.406 116.070 115.700 -0.060 0.000 2.474 233 S HA 0.076 4.546 4.470 0.000 0.000 0.235 233 S C 0.464 174.644 174.600 -0.700 0.000 0.997 233 S CA 0.768 58.748 58.200 -0.366 0.000 0.949 233 S CB -0.344 62.567 63.200 -0.482 0.000 0.766 233 S HN 0.747 nan 8.310 nan 0.000 0.517 234 Y N -0.254 120.078 120.300 0.053 0.000 2.557 234 Y HA 0.505 5.055 4.550 -0.001 0.000 0.247 234 Y C 1.785 177.809 175.900 0.206 0.000 1.164 234 Y CA -0.460 57.714 58.100 0.124 0.000 1.218 234 Y CB -0.385 38.157 38.460 0.137 0.000 1.210 234 Y HN 0.184 nan 8.280 nan 0.000 0.529 235 A N -0.202 122.727 122.820 0.183 0.000 1.883 235 A HA -0.240 4.080 4.320 0.000 0.000 0.217 235 A C 2.470 180.132 177.584 0.130 0.000 1.186 235 A CA 2.281 54.406 52.037 0.147 0.000 0.624 235 A CB -0.912 18.142 19.000 0.089 0.000 0.822 235 A HN 0.357 nan 8.150 nan 0.000 0.444 236 S N -1.935 113.842 115.700 0.127 0.000 2.356 236 S HA -0.218 4.252 4.470 0.000 0.000 0.223 236 S C 1.724 176.424 174.600 0.166 0.000 1.032 236 S CA 1.728 59.995 58.200 0.113 0.000 1.005 236 S CB -0.529 62.731 63.200 0.099 0.000 0.867 236 S HN 0.746 nan 8.310 nan 0.000 0.449 237 W N 1.725 123.076 121.300 0.085 0.000 2.355 237 W HA -0.002 4.657 4.660 -0.000 0.000 0.309 237 W C 1.774 178.320 176.519 0.045 0.000 1.206 237 W CA 1.486 58.899 57.345 0.113 0.000 1.284 237 W CB -0.493 29.137 29.460 0.284 0.000 1.145 237 W HN 0.312 nan 8.180 nan 0.000 0.502 238 I N 0.433 121.052 120.570 0.082 0.000 2.179 238 I HA -0.362 3.808 4.170 0.000 0.000 0.242 238 I C 2.667 178.597 176.117 -0.312 0.000 1.088 238 I CA 2.021 63.177 61.300 -0.239 0.000 1.357 238 I CB -0.823 37.180 38.000 0.005 0.000 1.051 238 I HN 0.143 nan 8.210 nan 0.000 0.409 239 Q N 0.181 119.895 119.800 -0.143 0.000 2.119 239 Q HA -0.215 4.125 4.340 0.000 0.000 0.201 239 Q C 2.331 178.216 176.000 -0.191 0.000 0.972 239 Q CA 1.913 57.630 55.803 -0.144 0.000 0.847 239 Q CB -0.003 28.703 28.738 -0.053 0.000 0.903 239 Q HN 0.401 nan 8.270 nan 0.000 0.433 240 S N -0.156 115.436 115.700 -0.180 0.000 2.348 240 S HA -0.135 4.336 4.470 0.000 0.000 0.221 240 S C 1.812 176.238 174.600 -0.289 0.000 1.033 240 S CA 1.124 59.218 58.200 -0.176 0.000 1.010 240 S CB -0.055 63.080 63.200 -0.110 0.000 0.891 240 S HN 0.277 nan 8.310 nan 0.000 0.442 241 K N 0.918 121.019 120.400 -0.499 0.000 2.032 241 K HA 0.002 4.322 4.320 0.000 0.000 0.209 241 K C 2.194 178.423 176.600 -0.618 0.000 1.048 241 K CA 1.185 57.112 56.287 -0.601 0.000 0.927 241 K CB -1.218 30.699 32.500 -0.972 0.000 0.712 241 K HN 0.361 nan 8.250 nan 0.000 0.441 242 V N 1.351 120.806 119.914 -0.766 0.000 2.427 242 V HA -0.186 3.934 4.120 0.000 0.000 0.248 242 V C 2.200 178.098 176.094 -0.327 0.000 1.051 242 V CA 1.990 63.764 62.300 -0.876 0.000 1.048 242 V CB -0.607 30.714 31.823 -0.836 0.000 0.666 242 V HN 0.363 nan 8.190 nan 0.000 0.456 243 T N -0.808 113.605 114.554 -0.234 0.000 2.857 243 T HA -0.163 4.187 4.350 0.000 0.000 0.266 243 T C 1.849 176.515 174.700 -0.057 0.000 1.048 243 T CA 1.515 63.555 62.100 -0.100 0.000 1.139 243 T CB -0.057 68.761 68.868 -0.082 0.000 0.874 243 T HN 0.613 nan 8.240 nan 0.000 0.455 244 E N 0.689 120.837 120.200 -0.086 0.000 2.047 244 E HA -0.053 4.297 4.350 0.000 0.000 0.191 244 E C 2.014 178.621 176.600 0.012 0.000 0.987 244 E CA 0.851 57.229 56.400 -0.038 0.000 0.799 244 E CB -0.083 29.585 29.700 -0.053 0.000 0.752 244 E HN 0.414 nan 8.360 nan 0.000 0.449 245 L N -0.759 120.484 121.223 0.035 0.000 2.209 245 L HA 0.037 4.378 4.340 0.000 0.000 0.207 245 L C 0.862 177.869 176.870 0.228 0.000 1.094 245 L CA 0.340 55.271 54.840 0.152 0.000 0.790 245 L CB 0.424 42.642 42.059 0.264 0.000 0.932 245 L HN 0.098 nan 8.230 nan 0.000 0.447 246 Q N -0.113 119.859 119.800 0.287 0.000 4.091 246 Q HA 0.214 4.554 4.340 0.000 0.000 0.152 246 Q C -2.658 173.530 176.000 0.313 0.000 0.856 246 Q CA -1.086 54.910 55.803 0.323 0.000 0.802 246 Q CB 0.834 29.821 28.738 0.414 0.000 1.506 246 Q HN -0.103 nan 8.270 nan 0.000 0.468 247 P HA 0.000 nan 4.420 nan 0.000 0.216 247 P CA 0.000 63.158 63.100 0.097 0.000 0.800 247 P CB 0.000 31.728 31.700 0.047 0.000 0.726