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 1try_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGTSASAG DFPFIVSISR XNGGPWcGGS LLNANTVLTA AHcAQSGFQR DATA SEQUENCE AXXGSLSRTS GXXXGITSSL SSVRVHPSYS GXXNNNDLAI LKLSTSIPSG DATA SEQUENCE GNIGYARLAA SGSDPVAGSS ATVAGWGATS EGGSSTPVNL LKVTVPIVSR DATA SEQUENCE ATcRAQYTSA ITNQMFcAVS SGKDScQGDS GGPIVSSNTX XXXLIGAVSW DATA SEQUENCE GNXGcRPNYS GVYASVGALR SFIDTYA 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 0.000 176.111 176.117 -0.010 0.000 1.063 16 I CA 0.000 61.285 61.300 -0.024 0.000 1.566 16 I CB 0.000 37.964 38.000 -0.061 0.000 1.214 17 V N 3.900 123.815 119.914 0.001 0.000 2.394 17 V HA 0.663 4.786 4.120 0.005 0.000 0.282 17 V C 1.111 177.209 176.094 0.007 0.000 1.031 17 V CA 0.381 62.684 62.300 0.006 0.000 0.881 17 V CB 1.166 32.995 31.823 0.011 0.000 0.982 17 V HN 1.148 nan 8.190 nan 0.000 0.451 18 G N 3.584 112.387 108.800 0.005 0.000 2.176 18 G HA2 -0.145 3.818 3.960 0.005 0.000 0.252 18 G HA3 -0.145 3.818 3.960 0.005 0.000 0.252 18 G C 0.470 175.372 174.900 0.003 0.000 1.024 18 G CA 0.171 45.274 45.100 0.006 0.000 0.755 18 G HN 1.299 nan 8.290 nan 0.000 0.507 19 G N -1.843 106.955 108.800 -0.004 0.000 2.532 19 G HA2 0.782 4.745 3.960 0.005 0.000 0.291 19 G HA3 0.782 4.745 3.960 0.005 0.000 0.291 19 G C -0.112 174.783 174.900 -0.009 0.000 1.349 19 G CA 0.492 45.586 45.100 -0.010 0.000 1.038 19 G HN 0.936 nan 8.290 nan 0.000 0.518 20 T N -1.596 112.951 114.554 -0.012 0.000 2.883 20 T HA 0.529 4.882 4.350 0.005 0.000 0.296 20 T C 0.178 174.867 174.700 -0.019 0.000 1.117 20 T CA -0.101 61.993 62.100 -0.009 0.000 1.006 20 T CB 1.074 69.942 68.868 -0.001 0.000 1.191 20 T HN 1.019 nan 8.240 nan 0.000 0.508 21 S N 1.931 117.622 115.700 -0.014 0.000 2.549 21 S HA 0.629 5.102 4.470 0.005 0.000 0.279 21 S C 0.455 175.049 174.600 -0.009 0.000 1.321 21 S CA -0.580 57.607 58.200 -0.021 0.000 1.054 21 S CB 0.574 63.770 63.200 -0.006 0.000 0.899 21 S HN 1.010 nan 8.310 nan 0.000 0.497 22 A N 3.293 126.102 122.820 -0.018 0.000 2.351 22 A HA 0.600 4.923 4.320 0.005 0.000 0.257 22 A C 0.540 178.132 177.584 0.014 0.000 1.087 22 A CA -0.636 51.417 52.037 0.027 0.000 0.798 22 A CB 0.198 19.221 19.000 0.039 0.000 1.033 22 A HN 0.847 nan 8.150 nan 0.000 0.488 23 S N 0.217 115.921 115.700 0.007 0.000 2.617 23 S HA 0.574 5.047 4.470 0.005 0.000 0.283 23 S C 0.543 175.139 174.600 -0.006 0.000 1.189 23 S CA -0.055 58.141 58.200 -0.006 0.000 1.036 23 S CB 1.376 64.561 63.200 -0.025 0.000 1.014 23 S HN 1.273 nan 8.310 nan 0.000 0.522 24 A N 1.160 123.980 122.820 -0.000 0.000 2.546 24 A HA 0.470 4.793 4.320 0.005 0.000 0.243 24 A C 1.471 179.041 177.584 -0.023 0.000 1.063 24 A CA 0.400 52.439 52.037 0.003 0.000 0.757 24 A CB -1.117 17.886 19.000 0.006 0.000 0.991 24 A HN 1.834 nan 8.150 nan 0.000 0.503 25 G N 2.255 111.039 108.800 -0.027 0.000 2.162 25 G HA2 -0.269 3.694 3.960 0.005 0.000 0.260 25 G HA3 -0.269 3.694 3.960 0.005 0.000 0.260 25 G C 0.497 175.323 174.900 -0.123 0.000 0.976 25 G CA 0.831 45.897 45.100 -0.057 0.000 0.655 25 G HN 0.739 nan 8.290 nan 0.000 0.533 26 D N -0.385 119.922 120.400 -0.155 0.000 2.117 26 D HA 0.036 4.679 4.640 0.005 0.000 0.197 26 D C 0.922 176.784 176.300 -0.730 0.000 0.987 26 D CA 1.046 54.813 54.000 -0.388 0.000 0.829 26 D CB -0.115 40.490 40.800 -0.326 0.000 0.961 26 D HN 0.448 nan 8.370 nan 0.000 0.460 27 F N -0.750 119.053 119.950 -0.246 0.000 2.550 27 F HA 0.292 4.822 4.527 0.005 0.000 0.348 27 F C -1.772 173.714 175.800 -0.523 0.000 1.219 27 F CA -1.798 55.886 58.000 -0.528 0.000 1.203 27 F CB 1.935 40.593 39.000 -0.570 0.000 1.436 27 F HN -0.179 nan 8.300 nan 0.000 0.541 28 P HA -0.173 nan 4.420 nan 0.000 0.221 28 P C 1.176 178.476 177.300 -0.000 0.000 1.145 28 P CA 1.323 64.382 63.100 -0.069 0.000 0.795 28 P CB -0.164 31.541 31.700 0.009 0.000 0.775 29 F N -2.950 117.094 119.950 0.157 0.000 2.727 29 F HA 0.337 4.867 4.527 0.005 0.000 0.302 29 F C 0.765 176.680 175.800 0.192 0.000 1.097 29 F CA -1.134 56.972 58.000 0.177 0.000 1.330 29 F CB -0.955 38.156 39.000 0.185 0.000 1.084 29 F HN -0.229 nan 8.300 nan 0.000 0.578 30 I N 2.878 123.378 120.570 -0.117 0.000 2.634 30 I HA 0.344 4.517 4.170 0.005 0.000 0.284 30 I C -0.287 175.967 176.117 0.230 0.000 1.124 30 I CA -0.758 60.593 61.300 0.085 0.000 1.417 30 I CB 1.169 39.121 38.000 -0.079 0.000 1.396 30 I HN 0.034 nan 8.210 nan 0.000 0.571 31 V N 3.731 123.811 119.914 0.276 0.000 2.823 31 V HA 0.684 4.807 4.120 0.005 0.000 0.312 31 V C -0.316 175.915 176.094 0.228 0.000 1.072 31 V CA -0.526 61.906 62.300 0.220 0.000 0.937 31 V CB 1.491 33.403 31.823 0.148 0.000 1.013 31 V HN 0.776 nan 8.190 nan 0.000 0.430 32 S N 4.144 119.807 115.700 -0.061 0.000 2.541 32 S HA 0.808 5.281 4.470 0.005 0.000 0.283 32 S C -0.473 174.061 174.600 -0.110 0.000 1.196 32 S CA -0.682 57.315 58.200 -0.340 0.000 1.062 32 S CB 1.169 63.657 63.200 -1.187 0.000 1.009 32 S HN 0.782 nan 8.310 nan 0.000 0.502 33 I N 3.098 123.674 120.570 0.010 0.000 2.382 33 I HA 0.305 4.478 4.170 0.005 0.000 0.285 33 I C 0.283 176.509 176.117 0.182 0.000 1.007 33 I CA -0.476 60.898 61.300 0.123 0.000 1.142 33 I CB 1.739 39.858 38.000 0.199 0.000 1.289 33 I HN 0.845 nan 8.210 nan 0.000 0.453 34 S N 6.856 122.629 115.700 0.121 0.000 2.654 34 S HA 0.743 5.217 4.470 0.005 0.000 0.283 34 S C -0.360 174.270 174.600 0.049 0.000 1.180 34 S CA -0.739 57.514 58.200 0.089 0.000 1.021 34 S CB 2.720 65.913 63.200 -0.012 0.000 1.018 34 S HN 0.723 nan 8.310 nan 0.000 0.532 38 G N -0.161 108.554 108.800 -0.141 0.000 2.175 38 G HA2 -0.214 3.749 3.960 0.005 0.000 0.265 38 G HA3 -0.214 3.749 3.960 0.005 0.000 0.265 38 G C 0.415 175.280 174.900 -0.058 0.000 0.979 38 G CA 0.453 45.501 45.100 -0.087 0.000 0.663 38 G HN 0.673 nan 8.290 nan 0.000 0.533 39 G N -0.483 108.286 108.800 -0.051 0.000 2.511 39 G HA2 0.808 4.771 3.960 0.005 0.000 0.318 39 G HA3 0.808 4.771 3.960 0.005 0.000 0.318 39 G C -2.461 172.479 174.900 0.067 0.000 1.210 39 G CA -1.026 44.078 45.100 0.007 0.000 0.969 39 G HN 0.174 nan 8.290 nan 0.000 0.484 40 P HA -0.011 nan 4.420 nan 0.000 0.268 40 P C -0.266 177.223 177.300 0.315 0.000 1.205 40 P CA -0.021 63.161 63.100 0.137 0.000 0.771 40 P CB 1.574 33.331 31.700 0.095 0.000 0.858 41 W N 2.645 123.968 121.300 0.039 0.000 5.371 41 W HA 0.181 4.844 4.660 0.005 0.000 0.169 41 W C -0.917 175.658 176.519 0.093 0.000 1.184 41 W CA 0.277 57.668 57.345 0.077 0.000 1.946 41 W CB 0.468 29.992 29.460 0.106 0.000 0.602 41 W HN 0.237 nan 8.180 nan 0.000 1.086 42 c N -0.023 118.692 118.600 0.191 0.000 3.336 42 c HA 0.802 5.375 4.570 0.005 0.000 0.339 42 c C 0.541 174.718 174.090 0.146 0.000 1.468 42 c CA -0.114 56.244 56.329 0.047 0.000 1.287 42 c CB 1.027 43.527 42.510 -0.016 0.000 1.682 42 c HN 0.329 nan 8.230 nan 0.000 0.451 43 G N -0.738 108.143 108.800 0.135 0.000 2.644 43 G HA2 0.835 4.798 3.960 0.005 0.000 0.307 43 G HA3 0.835 4.798 3.960 0.005 0.000 0.307 43 G C -0.635 174.348 174.900 0.138 0.000 1.250 43 G CA 0.074 45.302 45.100 0.213 0.000 0.996 43 G HN 1.408 nan 8.290 nan 0.000 0.489 44 G N -1.529 107.376 108.800 0.175 0.000 2.559 44 G HA2 0.535 4.498 3.960 0.005 0.000 0.291 44 G HA3 0.535 4.498 3.960 0.005 0.000 0.291 44 G C -1.411 173.620 174.900 0.217 0.000 1.424 44 G CA -0.315 44.874 45.100 0.148 0.000 0.786 44 G HN 0.866 nan 8.290 nan 0.000 0.485 45 S N -0.585 115.245 115.700 0.217 0.000 2.532 45 S HA 0.520 4.993 4.470 0.005 0.000 0.299 45 S C -0.840 173.902 174.600 0.236 0.000 1.105 45 S CA -0.479 57.918 58.200 0.329 0.000 1.018 45 S CB 1.669 65.028 63.200 0.264 0.000 1.021 45 S HN 0.658 nan 8.310 nan 0.000 0.483 46 L N 4.365 125.787 121.223 0.331 0.000 2.313 46 L HA 0.376 4.719 4.340 0.005 0.000 0.282 46 L C 0.529 177.514 176.870 0.191 0.000 1.092 46 L CA 0.306 55.298 54.840 0.253 0.000 0.831 46 L CB 0.076 42.355 42.059 0.366 0.000 1.159 46 L HN 0.783 nan 8.230 nan 0.000 0.442 47 L N 3.813 125.048 121.223 0.021 0.000 2.298 47 L HA 0.217 4.560 4.340 0.005 0.000 0.209 47 L C 0.154 176.849 176.870 -0.292 0.000 1.084 47 L CA 0.218 55.014 54.840 -0.074 0.000 0.816 47 L CB -0.261 41.747 42.059 -0.085 0.000 0.967 47 L HN 0.875 nan 8.230 nan 0.000 0.460 48 N N -2.989 115.379 118.700 -0.554 0.000 3.387 48 N HA 0.206 4.949 4.740 0.005 0.000 0.294 48 N C 0.199 175.164 175.510 -0.909 0.000 1.519 48 N CA -0.028 52.307 53.050 -1.192 0.000 0.875 48 N CB 0.543 38.690 38.487 -0.566 0.000 1.657 48 N HN -0.192 nan 8.380 nan 0.000 0.527 49 A N -0.612 121.846 122.820 -0.602 0.000 2.024 49 A HA -0.159 4.164 4.320 0.005 0.000 0.220 49 A C 0.924 178.479 177.584 -0.048 0.000 1.164 49 A CA 2.146 54.123 52.037 -0.100 0.000 0.643 49 A CB -1.075 17.956 19.000 0.053 0.000 0.806 49 A HN 0.793 nan 8.150 nan 0.000 0.451 50 N N -1.845 116.801 118.700 -0.091 0.000 2.305 50 N HA 0.102 4.845 4.740 0.005 0.000 0.248 50 N C -0.862 174.618 175.510 -0.051 0.000 1.290 50 N CA 0.209 53.233 53.050 -0.043 0.000 0.873 50 N CB 0.017 38.486 38.487 -0.030 0.000 1.261 50 N HN 0.007 nan 8.380 nan 0.000 0.504 51 T N 0.183 114.692 114.554 -0.075 0.000 2.921 51 T HA 0.492 4.845 4.350 0.005 0.000 0.297 51 T C -0.943 173.736 174.700 -0.035 0.000 1.013 51 T CA -0.464 61.599 62.100 -0.062 0.000 0.990 51 T CB 2.440 71.254 68.868 -0.090 0.000 1.023 51 T HN -0.105 nan 8.240 nan 0.000 0.447 52 V N 3.570 123.475 119.914 -0.014 0.000 2.604 52 V HA 0.573 4.696 4.120 0.005 0.000 0.305 52 V C -0.712 175.388 176.094 0.010 0.000 1.043 52 V CA -0.922 61.390 62.300 0.019 0.000 0.888 52 V CB 1.989 33.829 31.823 0.029 0.000 0.995 52 V HN 0.726 nan 8.190 nan 0.000 0.429 53 L N 4.356 125.602 121.223 0.038 0.000 2.282 53 L HA 0.809 5.152 4.340 0.005 0.000 0.288 53 L C 0.005 176.908 176.870 0.054 0.000 1.033 53 L CA 1.047 55.916 54.840 0.048 0.000 0.807 53 L CB 1.542 43.636 42.059 0.058 0.000 1.209 53 L HN 0.852 nan 8.230 nan 0.000 0.423 54 T N 3.083 117.654 114.554 0.028 0.000 2.696 54 T HA 0.812 5.165 4.350 0.005 0.000 0.291 54 T C -1.164 173.508 174.700 -0.046 0.000 1.095 54 T CA -0.107 61.988 62.100 -0.010 0.000 1.026 54 T CB 1.305 70.144 68.868 -0.047 0.000 1.390 54 T HN 0.814 nan 8.240 nan 0.000 0.513 55 A N 0.739 123.479 122.820 -0.133 0.000 2.363 55 A HA 0.678 5.001 4.320 0.005 0.000 0.270 55 A C 1.524 178.926 177.584 -0.304 0.000 1.121 55 A CA 0.282 52.191 52.037 -0.213 0.000 0.800 55 A CB 0.110 18.884 19.000 -0.377 0.000 1.052 55 A HN 1.150 nan 8.150 nan 0.000 0.493 56 A N 1.462 124.067 122.820 -0.359 0.000 1.940 56 A HA -0.207 4.116 4.320 0.005 0.000 0.219 56 A C 1.844 179.138 177.584 -0.484 0.000 1.176 56 A CA 1.935 53.646 52.037 -0.543 0.000 0.631 56 A CB -1.079 17.253 19.000 -1.113 0.000 0.814 56 A HN 1.126 nan 8.150 nan 0.000 0.446 57 H N -1.712 117.131 119.070 -0.379 0.000 2.521 57 H HA -0.038 4.521 4.556 0.005 0.000 0.286 57 H C 0.179 175.532 175.328 0.042 0.000 1.034 57 H CA 0.972 56.980 56.048 -0.065 0.000 1.278 57 H CB -0.813 28.980 29.762 0.053 0.000 1.386 57 H HN 0.346 nan 8.280 nan 0.000 0.567 58 c N 3.623 122.023 118.600 -0.332 0.000 2.595 58 c HA 0.441 5.014 4.570 0.005 0.000 0.374 58 c C 1.074 175.338 174.090 0.290 0.000 1.250 58 c CA -0.151 56.168 56.329 -0.017 0.000 1.595 58 c CB -1.825 40.602 42.510 -0.139 0.000 2.257 58 c HN 0.670 nan 8.230 nan 0.000 0.568 59 A N 3.938 126.783 122.820 0.043 0.000 2.475 59 A HA -0.174 4.149 4.320 0.005 0.000 0.289 59 A C 1.506 179.152 177.584 0.103 0.000 0.889 59 A CA 1.112 53.165 52.037 0.026 0.000 1.134 59 A CB 0.160 19.129 19.000 -0.052 0.000 0.732 59 A HN 0.985 nan 8.150 nan 0.000 0.377 60 Q N 3.223 123.117 119.800 0.157 0.000 2.291 60 Q HA -0.141 4.202 4.340 0.005 0.000 0.205 60 Q C 1.660 177.791 176.000 0.218 0.000 0.970 60 Q CA 1.649 57.622 55.803 0.283 0.000 0.876 60 Q CB -0.381 28.445 28.738 0.146 0.000 0.935 60 Q HN 1.158 nan 8.270 nan 0.000 0.455 61 S N 0.036 115.772 115.700 0.061 0.000 2.500 61 S HA -0.024 4.449 4.470 0.005 0.000 0.239 61 S C 1.826 176.378 174.600 -0.079 0.000 0.989 61 S CA 0.622 58.822 58.200 -0.001 0.000 0.951 61 S CB -0.417 62.767 63.200 -0.027 0.000 0.759 61 S HN 0.557 nan 8.310 nan 0.000 0.523 62 G N -0.103 108.563 108.800 -0.224 0.000 2.712 62 G HA2 0.247 4.210 3.960 0.005 0.000 0.212 62 G HA3 0.247 4.210 3.960 0.005 0.000 0.212 62 G C 0.079 174.669 174.900 -0.517 0.000 1.142 62 G CA -0.257 44.574 45.100 -0.450 0.000 0.789 62 G HN 0.488 nan 8.290 nan 0.000 0.535 63 F N -0.170 119.713 119.950 -0.112 0.000 2.397 63 F HA 0.615 5.145 4.527 0.005 0.000 0.331 63 F C 0.558 176.324 175.800 -0.057 0.000 1.090 63 F CA -0.739 57.208 58.000 -0.089 0.000 1.065 63 F CB 1.583 40.546 39.000 -0.062 0.000 1.184 63 F HN -0.016 nan 8.300 nan 0.000 0.499 64 Q N 1.608 121.499 119.800 0.152 0.000 3.019 64 Q HA 0.685 5.028 4.340 0.005 0.000 0.337 64 Q C -1.509 174.533 176.000 0.070 0.000 0.900 64 Q CA -1.148 54.699 55.803 0.073 0.000 0.800 64 Q CB 2.940 31.687 28.738 0.014 0.000 1.437 64 Q HN 0.728 nan 8.270 nan 0.000 0.505 65 R N -0.004 120.485 120.500 -0.019 0.000 3.170 65 R HA 0.565 4.908 4.340 0.005 0.000 0.257 65 R C -2.229 174.077 176.300 0.010 0.000 1.139 65 R CA 0.141 56.223 56.100 -0.030 0.000 1.158 65 R CB 1.005 31.248 30.300 -0.096 0.000 1.269 65 R HN 0.689 nan 8.270 nan 0.000 0.459 70 S N -0.380 115.389 115.700 0.115 0.000 2.541 70 S HA 0.586 5.059 4.470 0.005 0.000 0.280 70 S C 1.021 175.763 174.600 0.238 0.000 1.112 70 S CA -0.648 57.629 58.200 0.130 0.000 0.925 70 S CB 1.345 64.596 63.200 0.086 0.000 1.067 70 S HN 0.100 nan 8.310 nan 0.000 0.479 71 L N 2.140 123.490 121.223 0.212 0.000 2.313 71 L HA 0.153 4.496 4.340 0.005 0.000 0.214 71 L C 1.310 178.445 176.870 0.442 0.000 1.119 71 L CA 0.480 55.482 54.840 0.269 0.000 0.809 71 L CB -0.069 42.077 42.059 0.145 0.000 0.933 71 L HN 0.559 nan 8.230 nan 0.000 0.449 72 S N 0.033 115.903 115.700 0.283 0.000 2.554 72 S HA 0.208 4.681 4.470 0.005 0.000 0.278 72 S C 1.212 175.808 174.600 -0.007 0.000 1.242 72 S CA -0.821 57.506 58.200 0.211 0.000 1.051 72 S CB 1.158 64.416 63.200 0.096 0.000 0.986 72 S HN 0.350 nan 8.310 nan 0.000 0.502 73 R N 1.810 122.147 120.500 -0.272 0.000 2.276 73 R HA 0.074 4.418 4.340 0.005 0.000 0.196 73 R C 1.287 177.414 176.300 -0.288 0.000 0.961 73 R CA 1.110 56.834 56.100 -0.626 0.000 1.024 73 R CB -0.748 28.949 30.300 -1.006 0.000 0.940 73 R HN 0.673 nan 8.270 nan 0.000 0.480 74 T N -2.670 111.799 114.554 -0.141 0.000 2.990 74 T HA 0.137 4.490 4.350 0.005 0.000 0.249 74 T C 0.704 175.374 174.700 -0.050 0.000 1.039 74 T CA 0.176 62.226 62.100 -0.082 0.000 1.036 74 T CB 0.341 69.182 68.868 -0.045 0.000 0.994 74 T HN 0.261 nan 8.240 nan 0.000 0.489 75 S N -0.690 114.990 115.700 -0.034 0.000 2.596 75 S HA 0.714 5.187 4.470 0.005 0.000 0.270 75 S C 0.114 174.715 174.600 0.002 0.000 1.155 75 S CA -0.239 57.953 58.200 -0.013 0.000 0.827 75 S CB 1.368 64.567 63.200 -0.001 0.000 1.130 75 S HN 1.565 nan 8.310 nan 0.000 0.467 81 I N 1.525 122.112 120.570 0.029 0.000 2.433 81 I HA 0.499 4.672 4.170 0.005 0.000 0.292 81 I C 0.465 176.597 176.117 0.024 0.000 1.001 81 I CA -0.735 60.582 61.300 0.028 0.000 1.119 81 I CB 2.248 40.272 38.000 0.040 0.000 1.289 81 I HN 0.686 nan 8.210 nan 0.000 0.438 82 T N 1.470 116.034 114.554 0.017 0.000 2.945 82 T HA 0.705 5.059 4.350 0.005 0.000 0.286 82 T C -0.398 174.314 174.700 0.019 0.000 1.025 82 T CA -0.755 61.352 62.100 0.012 0.000 1.039 82 T CB 2.047 70.914 68.868 -0.001 0.000 1.068 82 T HN 0.535 nan 8.240 nan 0.000 0.497 83 S N 0.118 115.831 115.700 0.022 0.000 2.550 83 S HA 0.641 5.114 4.470 0.005 0.000 0.270 83 S C -0.762 173.855 174.600 0.028 0.000 1.145 83 S CA -0.734 57.480 58.200 0.024 0.000 0.852 83 S CB 1.649 64.866 63.200 0.030 0.000 1.119 83 S HN 0.891 nan 8.310 nan 0.000 0.465 84 S N 1.969 117.684 115.700 0.025 0.000 2.707 84 S HA 0.655 5.128 4.470 0.005 0.000 0.276 84 S C -0.624 173.995 174.600 0.032 0.000 1.179 84 S CA -0.729 57.491 58.200 0.034 0.000 0.992 84 S CB 0.491 63.705 63.200 0.024 0.000 1.030 84 S HN 0.616 nan 8.310 nan 0.000 0.554 85 L N 1.564 122.812 121.223 0.042 0.000 2.322 85 L HA 0.374 4.717 4.340 0.005 0.000 0.279 85 L C 1.068 177.948 176.870 0.016 0.000 1.036 85 L CA -0.416 54.438 54.840 0.024 0.000 0.807 85 L CB 1.609 43.681 42.059 0.021 0.000 1.226 85 L HN 0.828 nan 8.230 nan 0.000 0.433 86 S N -0.070 115.632 115.700 0.002 0.000 2.460 86 S HA 0.131 4.604 4.470 0.005 0.000 0.226 86 S C 0.599 175.194 174.600 -0.008 0.000 1.057 86 S CA 0.237 58.436 58.200 -0.001 0.000 0.948 86 S CB 0.271 63.469 63.200 -0.004 0.000 0.822 86 S HN 0.719 nan 8.310 nan 0.000 0.512 87 S N -0.422 115.264 115.700 -0.022 0.000 2.588 87 S HA 0.718 5.191 4.470 0.005 0.000 0.269 87 S C -1.557 173.008 174.600 -0.059 0.000 1.157 87 S CA -0.798 57.381 58.200 -0.035 0.000 0.824 87 S CB 1.719 64.896 63.200 -0.038 0.000 1.126 87 S HN 0.270 nan 8.310 nan 0.000 0.464 88 V N 1.553 121.424 119.914 -0.071 0.000 2.577 88 V HA 0.788 4.911 4.120 0.005 0.000 0.303 88 V C -0.858 175.172 176.094 -0.106 0.000 1.042 88 V CA -0.544 61.700 62.300 -0.093 0.000 0.872 88 V CB 1.883 33.651 31.823 -0.091 0.000 0.998 88 V HN 0.958 nan 8.190 nan 0.000 0.423 89 R N 3.837 124.258 120.500 -0.132 0.000 2.422 89 R HA 0.623 4.966 4.340 0.005 0.000 0.307 89 R C -1.396 174.916 176.300 0.021 0.000 1.004 89 R CA -0.447 55.546 56.100 -0.178 0.000 0.882 89 R CB 1.310 31.287 30.300 -0.538 0.000 1.164 89 R HN 0.486 nan 8.270 nan 0.000 0.489 90 V N 4.984 124.905 119.914 0.012 0.000 2.546 90 V HA 0.188 4.311 4.120 0.005 0.000 0.284 90 V C 0.709 176.784 176.094 -0.031 0.000 1.050 90 V CA -0.741 61.565 62.300 0.010 0.000 0.981 90 V CB 1.035 32.854 31.823 -0.007 0.000 0.990 90 V HN 0.705 nan 8.190 nan 0.000 0.474 91 H N 8.276 127.109 119.070 -0.396 0.000 3.140 91 H HA -0.005 4.554 4.556 0.005 0.000 0.316 91 H C -1.458 173.741 175.328 -0.216 0.000 0.986 91 H CA -0.880 54.700 56.048 -0.781 0.000 1.397 91 H CB 1.510 30.781 29.762 -0.819 0.000 1.377 91 H HN 0.409 nan 8.280 nan 0.000 0.585 92 P HA -0.082 nan 4.420 nan 0.000 0.220 92 P C 0.625 178.004 177.300 0.131 0.000 1.148 92 P CA 0.886 63.994 63.100 0.013 0.000 0.803 92 P CB 0.429 32.114 31.700 -0.026 0.000 0.782 93 S N -1.696 114.196 115.700 0.320 0.000 2.575 93 S HA 0.088 4.561 4.470 0.005 0.000 0.237 93 S C 0.200 174.862 174.600 0.104 0.000 0.975 93 S CA -0.601 57.711 58.200 0.187 0.000 0.960 93 S CB -0.871 62.434 63.200 0.175 0.000 0.822 93 S HN 0.109 nan 8.310 nan 0.000 0.472 94 Y N 3.232 123.549 120.300 0.027 0.000 2.650 94 Y HA 0.433 4.986 4.550 0.006 0.000 0.331 94 Y C 0.085 175.957 175.900 -0.046 0.000 1.165 94 Y CA -0.218 57.850 58.100 -0.053 0.000 1.473 94 Y CB 0.050 38.493 38.460 -0.028 0.000 1.224 94 Y HN 0.090 nan 8.280 nan 0.000 0.533 95 S N 4.756 120.104 115.700 -0.586 0.000 2.570 95 S HA 0.571 5.044 4.470 0.005 0.000 0.286 95 S C -0.443 173.882 174.600 -0.459 0.000 1.143 95 S CA -0.026 57.829 58.200 -0.576 0.000 0.921 95 S CB 0.018 63.047 63.200 -0.285 0.000 1.108 95 S HN 1.916 nan 8.310 nan 0.000 0.456 100 N N 1.394 120.020 118.700 -0.124 0.000 2.509 100 N HA 0.317 5.060 4.740 0.005 0.000 0.287 100 N C -0.430 175.087 175.510 0.011 0.000 1.121 100 N CA 0.155 53.179 53.050 -0.043 0.000 0.977 100 N CB 0.436 38.875 38.487 -0.079 0.000 1.167 100 N HN 0.043 nan 8.380 nan 0.000 0.476 101 N N 0.984 119.645 118.700 -0.065 0.000 2.738 101 N HA -0.218 4.525 4.740 0.005 0.000 0.249 101 N C -1.204 174.257 175.510 -0.083 0.000 1.047 101 N CA 0.477 53.375 53.050 -0.254 0.000 0.707 101 N CB -0.968 37.143 38.487 -0.627 0.000 0.937 101 N HN 0.625 nan 8.380 nan 0.000 0.545 102 D N 1.049 121.465 120.400 0.026 0.000 2.801 102 D HA 0.302 4.945 4.640 0.005 0.000 0.232 102 D C -0.145 176.109 176.300 -0.078 0.000 1.128 102 D CA 0.199 54.196 54.000 -0.005 0.000 1.003 102 D CB -0.159 40.732 40.800 0.152 0.000 1.110 102 D HN 0.378 nan 8.370 nan 0.000 0.477 103 L N 0.605 121.764 121.223 -0.106 0.000 2.388 103 L HA 0.827 5.170 4.340 0.005 0.000 0.264 103 L C -0.548 176.346 176.870 0.040 0.000 0.998 103 L CA -1.100 53.754 54.840 0.024 0.000 0.817 103 L CB 2.118 44.300 42.059 0.204 0.000 1.338 103 L HN 0.075 nan 8.230 nan 0.000 0.414 104 A N 2.869 125.762 122.820 0.122 0.000 2.515 104 A HA 0.800 5.123 4.320 0.005 0.000 0.298 104 A C -1.405 176.255 177.584 0.127 0.000 1.059 104 A CA -0.456 51.662 52.037 0.135 0.000 0.698 104 A CB 1.811 20.783 19.000 -0.046 0.000 1.289 104 A HN 0.454 nan 8.150 nan 0.000 0.404 105 I N 2.323 122.942 120.570 0.083 0.000 2.378 105 I HA 0.389 4.562 4.170 0.005 0.000 0.291 105 I C -0.665 175.407 176.117 -0.074 0.000 0.992 105 I CA -0.280 60.996 61.300 -0.040 0.000 1.154 105 I CB 1.176 39.082 38.000 -0.157 0.000 1.315 105 I HN 0.532 nan 8.210 nan 0.000 0.448 106 L N 6.232 127.415 121.223 -0.066 0.000 2.329 106 L HA 0.509 4.852 4.340 0.005 0.000 0.279 106 L C 0.017 176.854 176.870 -0.056 0.000 1.014 106 L CA -0.960 53.835 54.840 -0.074 0.000 0.814 106 L CB 1.500 43.509 42.059 -0.083 0.000 1.257 106 L HN 0.341 nan 8.230 nan 0.000 0.424 107 K N 4.203 124.571 120.400 -0.053 0.000 2.185 107 K HA 0.597 4.920 4.320 0.005 0.000 0.269 107 K C -0.692 175.895 176.600 -0.022 0.000 0.987 107 K CA -0.466 55.799 56.287 -0.037 0.000 0.865 107 K CB 2.207 34.685 32.500 -0.036 0.000 1.090 107 K HN 0.494 nan 8.250 nan 0.000 0.450 108 L N 1.413 122.628 121.223 -0.013 0.000 2.325 108 L HA 0.263 4.606 4.340 0.005 0.000 0.279 108 L C 1.254 178.126 176.870 0.004 0.000 1.054 108 L CA -0.396 54.444 54.840 0.001 0.000 0.804 108 L CB 1.445 43.511 42.059 0.011 0.000 1.200 108 L HN 0.591 nan 8.230 nan 0.000 0.436 109 S N -0.205 115.501 115.700 0.009 0.000 2.496 109 S HA -0.001 4.472 4.470 0.005 0.000 0.224 109 S C 0.546 175.153 174.600 0.012 0.000 0.996 109 S CA 0.460 58.665 58.200 0.009 0.000 0.927 109 S CB 0.076 63.282 63.200 0.010 0.000 0.774 109 S HN 0.699 nan 8.310 nan 0.000 0.524 110 T N 2.171 116.735 114.554 0.017 0.000 2.809 110 T HA 0.356 4.709 4.350 0.005 0.000 0.284 110 T C -0.273 174.445 174.700 0.030 0.000 0.992 110 T CA -0.374 61.739 62.100 0.022 0.000 0.957 110 T CB 1.628 70.510 68.868 0.024 0.000 0.942 110 T HN -0.053 nan 8.240 nan 0.000 0.439 111 S N 2.880 118.599 115.700 0.032 0.000 2.564 111 S HA 0.381 4.855 4.470 0.005 0.000 0.278 111 S C 0.230 174.870 174.600 0.067 0.000 1.333 111 S CA -0.468 57.758 58.200 0.044 0.000 1.048 111 S CB 0.092 63.315 63.200 0.038 0.000 0.900 111 S HN 0.514 nan 8.310 nan 0.000 0.505 112 I N 5.391 126.022 120.570 0.102 0.000 2.405 112 I HA 0.289 4.462 4.170 0.005 0.000 0.280 112 I C -2.251 173.992 176.117 0.210 0.000 1.027 112 I CA -2.288 59.095 61.300 0.138 0.000 1.161 112 I CB 1.420 39.511 38.000 0.151 0.000 1.300 112 I HN 0.344 nan 8.210 nan 0.000 0.463 113 P HA 0.140 nan 4.420 nan 0.000 0.275 113 P C -0.242 177.083 177.300 0.042 0.000 1.228 113 P CA -0.287 62.894 63.100 0.135 0.000 0.786 113 P CB 0.964 32.710 31.700 0.076 0.000 0.927 114 S N 0.806 116.458 115.700 -0.080 0.000 2.592 114 S HA 0.697 5.170 4.470 0.005 0.000 0.271 114 S C 0.455 174.983 174.600 -0.119 0.000 1.326 114 S CA 0.148 58.178 58.200 -0.283 0.000 1.024 114 S CB 0.201 63.042 63.200 -0.599 0.000 0.921 114 S HN 0.959 nan 8.310 nan 0.000 0.527 115 G N -0.229 108.509 108.800 -0.104 0.000 2.316 115 G HA2 0.534 4.497 3.960 0.005 0.000 0.468 115 G HA3 0.534 4.497 3.960 0.005 0.000 0.468 115 G C 0.149 175.027 174.900 -0.037 0.000 1.523 115 G CA -0.119 44.948 45.100 -0.054 0.000 0.972 115 G HN 2.177 nan 8.290 nan 0.000 0.667 116 G N 1.037 109.822 108.800 -0.025 0.000 2.556 116 G HA2 -0.269 3.694 3.960 0.005 0.000 0.283 116 G HA3 -0.269 3.694 3.960 0.005 0.000 0.283 116 G C 0.799 175.688 174.900 -0.018 0.000 1.177 116 G CA 0.808 45.899 45.100 -0.015 0.000 0.978 116 G HN 1.576 nan 8.290 nan 0.000 0.554 117 N N 1.152 119.847 118.700 -0.008 0.000 2.268 117 N HA 0.247 4.990 4.740 0.005 0.000 0.204 117 N C 0.376 175.883 175.510 -0.005 0.000 1.124 117 N CA 0.338 53.384 53.050 -0.007 0.000 0.838 117 N CB 0.154 38.645 38.487 0.005 0.000 0.994 117 N HN 0.505 nan 8.380 nan 0.000 0.489 118 I N 0.286 120.845 120.570 -0.018 0.000 2.354 118 I HA 0.469 4.643 4.170 0.005 0.000 0.292 118 I C 0.645 176.698 176.117 -0.107 0.000 0.989 118 I CA -0.654 60.632 61.300 -0.024 0.000 1.188 118 I CB 1.830 39.827 38.000 -0.005 0.000 1.342 118 I HN -0.110 nan 8.210 nan 0.000 0.457 119 G N 4.611 113.363 108.800 -0.080 0.000 2.695 119 G HA2 0.626 4.589 3.960 0.005 0.000 0.290 119 G HA3 0.626 4.589 3.960 0.005 0.000 0.290 119 G C -1.918 172.981 174.900 -0.002 0.000 1.410 119 G CA -0.388 44.606 45.100 -0.175 0.000 0.844 119 G HN 0.251 nan 8.290 nan 0.000 0.478 120 Y N 0.142 120.539 120.300 0.162 0.000 2.420 120 Y HA 0.690 5.243 4.550 0.005 0.000 0.334 120 Y C 0.884 176.818 175.900 0.056 0.000 1.094 120 Y CA -1.109 57.066 58.100 0.125 0.000 1.126 120 Y CB 1.618 40.112 38.460 0.057 0.000 1.217 120 Y HN 0.731 nan 8.280 nan 0.000 0.462 121 A N 3.264 126.113 122.820 0.048 0.000 2.386 121 A HA 0.445 4.768 4.320 0.005 0.000 0.248 121 A C 0.200 177.678 177.584 -0.178 0.000 1.082 121 A CA -0.643 51.136 52.037 -0.429 0.000 0.789 121 A CB 0.219 18.727 19.000 -0.819 0.000 1.025 121 A HN 0.800 nan 8.150 nan 0.000 0.490 122 R N 2.822 123.212 120.500 -0.183 0.000 2.255 122 R HA 0.482 4.825 4.340 0.005 0.000 0.326 122 R C -1.120 175.115 176.300 -0.108 0.000 0.986 122 R CA -0.397 55.651 56.100 -0.086 0.000 0.847 122 R CB 0.256 30.531 30.300 -0.041 0.000 1.111 122 R HN 0.738 nan 8.270 nan 0.000 0.452 123 L N 3.484 124.662 121.223 -0.075 0.000 2.395 123 L HA 0.386 4.729 4.340 0.005 0.000 0.269 123 L C 0.768 177.618 176.870 -0.034 0.000 1.133 123 L CA -0.680 54.127 54.840 -0.055 0.000 0.812 123 L CB 1.326 43.364 42.059 -0.034 0.000 1.125 123 L HN 0.729 nan 8.230 nan 0.000 0.452 124 A N 2.062 124.868 122.820 -0.024 0.000 2.425 124 A HA 0.541 4.864 4.320 0.005 0.000 0.242 124 A C 0.385 177.962 177.584 -0.012 0.000 1.077 124 A CA -0.120 51.903 52.037 -0.024 0.000 0.781 124 A CB 0.360 19.340 19.000 -0.033 0.000 1.020 124 A HN 0.826 nan 8.150 nan 0.000 0.494 125 A N 1.327 124.138 122.820 -0.016 0.000 2.483 125 A HA 0.461 4.784 4.320 0.005 0.000 0.238 125 A C 0.969 178.554 177.584 0.001 0.000 1.070 125 A CA 0.571 52.602 52.037 -0.009 0.000 0.770 125 A CB -0.224 18.768 19.000 -0.013 0.000 1.008 125 A HN 1.767 nan 8.150 nan 0.000 0.497 126 S N 1.093 116.797 115.700 0.008 0.000 2.549 126 S HA 0.399 4.872 4.470 0.005 0.000 0.286 126 S C 1.456 176.065 174.600 0.015 0.000 1.314 126 S CA 0.898 59.109 58.200 0.019 0.000 1.062 126 S CB -0.187 63.025 63.200 0.019 0.000 0.865 126 S HN 2.531 nan 8.310 nan 0.000 0.498 127 G N 3.029 111.842 108.800 0.022 0.000 2.184 127 G HA2 -0.288 3.675 3.960 0.005 0.000 0.264 127 G HA3 -0.288 3.675 3.960 0.005 0.000 0.264 127 G C 0.228 175.131 174.900 0.005 0.000 0.975 127 G CA 0.500 45.611 45.100 0.018 0.000 0.642 127 G HN 1.740 nan 8.290 nan 0.000 0.536 128 S N -0.480 115.216 115.700 -0.006 0.000 2.592 128 S HA 0.567 5.040 4.470 0.005 0.000 0.271 128 S C -0.492 174.081 174.600 -0.043 0.000 1.326 128 S CA 0.093 58.275 58.200 -0.030 0.000 1.024 128 S CB 2.418 65.592 63.200 -0.044 0.000 0.921 128 S HN 0.357 nan 8.310 nan 0.000 0.527 129 D N 1.093 121.452 120.400 -0.068 0.000 2.788 129 D HA 0.529 5.172 4.640 0.005 0.000 0.247 129 D C -2.801 173.402 176.300 -0.161 0.000 1.236 129 D CA -1.537 52.406 54.000 -0.096 0.000 0.898 129 D CB 1.389 42.169 40.800 -0.033 0.000 1.401 129 D HN 0.323 nan 8.370 nan 0.000 0.549 130 P HA 0.107 nan 4.420 nan 0.000 0.266 130 P C -0.652 176.543 177.300 -0.175 0.000 1.195 130 P CA -0.417 62.483 63.100 -0.333 0.000 0.768 130 P CB 0.611 31.896 31.700 -0.693 0.000 0.838 131 V N 2.604 122.444 119.914 -0.122 0.000 2.432 131 V HA 0.341 4.465 4.120 0.005 0.000 0.271 131 V C 0.817 176.886 176.094 -0.042 0.000 1.046 131 V CA -0.852 61.410 62.300 -0.064 0.000 0.945 131 V CB 0.382 32.175 31.823 -0.051 0.000 0.992 131 V HN 0.776 nan 8.190 nan 0.000 0.471 132 A N 4.321 127.131 122.820 -0.017 0.000 2.565 132 A HA 0.455 4.778 4.320 0.005 0.000 0.237 132 A C 1.612 179.194 177.584 -0.004 0.000 1.053 132 A CA 0.808 52.846 52.037 0.002 0.000 0.755 132 A CB -0.539 18.467 19.000 0.010 0.000 0.980 132 A HN 2.147 nan 8.150 nan 0.000 0.506 133 G N 1.316 110.117 108.800 0.002 0.000 2.268 133 G HA2 -0.204 3.759 3.960 0.005 0.000 0.240 133 G HA3 -0.204 3.759 3.960 0.005 0.000 0.240 133 G C 0.734 175.629 174.900 -0.008 0.000 1.010 133 G CA 0.880 45.979 45.100 -0.001 0.000 0.618 133 G HN 2.210 nan 8.290 nan 0.000 0.516 134 S N 0.267 115.956 115.700 -0.018 0.000 2.593 134 S HA 0.658 5.131 4.470 0.005 0.000 0.269 134 S C 0.409 174.998 174.600 -0.019 0.000 1.334 134 S CA 0.564 58.749 58.200 -0.025 0.000 1.015 134 S CB 1.703 64.877 63.200 -0.042 0.000 0.912 134 S HN 0.836 nan 8.310 nan 0.000 0.541 135 S N 1.119 116.809 115.700 -0.017 0.000 2.537 135 S HA 0.687 5.160 4.470 0.005 0.000 0.275 135 S C -0.015 174.578 174.600 -0.012 0.000 1.272 135 S CA -0.412 57.782 58.200 -0.009 0.000 1.050 135 S CB 0.810 64.007 63.200 -0.005 0.000 0.961 135 S HN 1.114 nan 8.310 nan 0.000 0.496 136 A N 2.631 125.447 122.820 -0.006 0.000 2.475 136 A HA 0.771 5.094 4.320 0.005 0.000 0.301 136 A C -0.516 177.076 177.584 0.014 0.000 1.059 136 A CA -0.755 51.279 52.037 -0.005 0.000 0.710 136 A CB 1.468 20.450 19.000 -0.029 0.000 1.288 136 A HN 0.599 nan 8.150 nan 0.000 0.408 137 T N 1.174 115.761 114.554 0.054 0.000 2.812 137 T HA 0.553 4.906 4.350 0.005 0.000 0.282 137 T C -0.845 173.911 174.700 0.093 0.000 0.990 137 T CA -0.399 61.762 62.100 0.102 0.000 0.960 137 T CB 1.334 70.317 68.868 0.192 0.000 0.948 137 T HN 1.015 nan 8.240 nan 0.000 0.438 138 V N 2.320 122.244 119.914 0.018 0.000 2.715 138 V HA 0.946 5.069 4.120 0.005 0.000 0.310 138 V C -0.905 175.080 176.094 -0.182 0.000 1.054 138 V CA -0.572 61.698 62.300 -0.050 0.000 0.928 138 V CB 1.422 33.252 31.823 0.012 0.000 1.007 138 V HN 1.138 nan 8.190 nan 0.000 0.437 139 A N 3.855 126.461 122.820 -0.357 0.000 2.498 139 A HA 1.062 5.385 4.320 0.005 0.000 0.298 139 A C -0.150 177.176 177.584 -0.430 0.000 1.075 139 A CA 0.010 51.714 52.037 -0.555 0.000 0.714 139 A CB 1.940 20.198 19.000 -1.238 0.000 1.299 139 A HN 2.051 nan 8.150 nan 0.000 0.407 140 G N -0.850 107.660 108.800 -0.483 0.000 2.342 140 G HA2 0.422 4.385 3.960 0.005 0.000 0.297 140 G HA3 0.422 4.385 3.960 0.005 0.000 0.297 140 G C -1.010 173.632 174.900 -0.430 0.000 1.313 140 G CA -0.465 44.409 45.100 -0.378 0.000 0.830 140 G HN 0.739 nan 8.290 nan 0.000 0.506 141 W N 1.122 122.403 121.300 -0.032 0.000 2.926 141 W HA 0.404 5.067 4.660 0.005 0.000 0.419 141 W C 0.957 177.473 176.519 -0.005 0.000 0.993 141 W CA -0.153 57.186 57.345 -0.010 0.000 2.025 141 W CB 0.967 30.430 29.460 0.005 0.000 1.152 141 W HN 0.786 nan 8.180 nan 0.000 0.659 142 G N 0.747 109.628 108.800 0.135 0.000 2.563 142 G HA2 0.434 4.397 3.960 0.005 0.000 0.283 142 G HA3 0.434 4.397 3.960 0.005 0.000 0.283 142 G C 0.050 174.986 174.900 0.059 0.000 1.309 142 G CA -0.441 44.710 45.100 0.084 0.000 1.022 142 G HN 0.051 nan 8.290 nan 0.000 0.501 143 A N -1.035 121.809 122.820 0.040 0.000 2.555 143 A HA 0.397 4.720 4.320 0.005 0.000 0.233 143 A C 1.551 179.147 177.584 0.021 0.000 1.060 143 A CA 0.927 52.983 52.037 0.031 0.000 0.759 143 A CB 0.028 19.041 19.000 0.022 0.000 0.995 143 A HN 1.296 nan 8.150 nan 0.000 0.506 144 T N -1.462 113.104 114.554 0.020 0.000 3.069 144 T HA 0.435 4.789 4.350 0.005 0.000 0.252 144 T C 0.420 175.127 174.700 0.012 0.000 1.053 144 T CA 0.501 62.608 62.100 0.013 0.000 0.964 144 T CB -0.119 68.758 68.868 0.015 0.000 1.005 144 T HN 0.540 nan 8.240 nan 0.000 0.532 145 S N 0.467 116.175 115.700 0.013 0.000 2.547 145 S HA 0.348 4.821 4.470 0.005 0.000 0.270 145 S C -1.373 173.232 174.600 0.009 0.000 1.150 145 S CA -0.866 57.341 58.200 0.011 0.000 0.850 145 S CB 2.246 65.453 63.200 0.011 0.000 1.118 145 S HN 0.522 nan 8.310 nan 0.000 0.461 146 E N 0.758 120.963 120.200 0.007 0.000 2.415 146 E HA 0.359 4.712 4.350 0.005 0.000 0.263 146 E C 1.148 177.751 176.600 0.004 0.000 0.995 146 E CA 1.141 57.543 56.400 0.003 0.000 0.915 146 E CB 0.143 29.843 29.700 0.000 0.000 0.951 146 E HN 0.997 nan 8.360 nan 0.000 0.449 147 G N 3.008 111.811 108.800 0.004 0.000 2.189 147 G HA2 -0.297 3.666 3.960 0.005 0.000 0.267 147 G HA3 -0.297 3.666 3.960 0.005 0.000 0.267 147 G C 0.522 175.429 174.900 0.011 0.000 0.975 147 G CA 0.119 45.223 45.100 0.007 0.000 0.644 147 G HN 0.869 nan 8.290 nan 0.000 0.537 148 G N 0.092 108.900 108.800 0.013 0.000 2.432 148 G HA2 0.520 4.483 3.960 0.005 0.000 0.239 148 G HA3 0.520 4.483 3.960 0.005 0.000 0.239 148 G C 1.138 176.051 174.900 0.022 0.000 1.291 148 G CA 0.973 46.083 45.100 0.017 0.000 0.863 148 G HN 1.132 nan 8.290 nan 0.000 0.560 149 S N 0.982 116.696 115.700 0.024 0.000 2.341 149 S HA 0.003 4.476 4.470 0.005 0.000 0.216 149 S C 1.676 176.297 174.600 0.034 0.000 1.034 149 S CA 0.624 58.840 58.200 0.027 0.000 0.964 149 S CB -0.563 62.652 63.200 0.024 0.000 0.882 149 S HN 1.074 nan 8.310 nan 0.000 0.469 150 S N 1.934 117.655 115.700 0.034 0.000 2.564 150 S HA 0.437 4.910 4.470 0.005 0.000 0.278 150 S C -0.401 174.230 174.600 0.051 0.000 1.333 150 S CA -0.602 57.623 58.200 0.041 0.000 1.048 150 S CB 0.466 63.688 63.200 0.037 0.000 0.900 150 S HN 0.353 nan 8.310 nan 0.000 0.505 151 T N 4.436 119.029 114.554 0.064 0.000 2.786 151 T HA 0.525 4.878 4.350 0.005 0.000 0.283 151 T C -2.648 172.116 174.700 0.108 0.000 0.992 151 T CA -1.144 61.009 62.100 0.089 0.000 0.954 151 T CB 1.211 70.136 68.868 0.095 0.000 0.934 151 T HN 0.545 nan 8.240 nan 0.000 0.440 152 P HA 0.159 nan 4.420 nan 0.000 0.269 152 P C 0.641 178.083 177.300 0.237 0.000 1.209 152 P CA -0.295 62.894 63.100 0.148 0.000 0.776 152 P CB 0.737 32.510 31.700 0.122 0.000 0.876 153 V N 0.743 120.773 119.914 0.193 0.000 2.725 153 V HA -0.001 4.122 4.120 0.005 0.000 0.247 153 V C 0.841 177.144 176.094 0.349 0.000 1.058 153 V CA 1.301 63.720 62.300 0.197 0.000 1.080 153 V CB -0.589 31.299 31.823 0.107 0.000 0.713 153 V HN 0.561 nan 8.190 nan 0.000 0.465 154 N N 0.704 119.578 118.700 0.289 0.000 2.456 154 N HA 0.382 5.125 4.740 0.005 0.000 0.296 154 N C -0.658 174.902 175.510 0.082 0.000 1.102 154 N CA -0.540 52.669 53.050 0.265 0.000 0.924 154 N CB 2.032 40.597 38.487 0.130 0.000 1.186 154 N HN 0.089 nan 8.380 nan 0.000 0.492 155 L N 1.839 122.992 121.223 -0.116 0.000 2.490 155 L HA 0.185 4.528 4.340 0.005 0.000 0.274 155 L C -0.696 175.953 176.870 -0.368 0.000 1.201 155 L CA 0.491 54.924 54.840 -0.679 0.000 0.869 155 L CB 0.032 41.658 42.059 -0.722 0.000 1.123 155 L HN 0.365 nan 8.230 nan 0.000 0.484 156 L N 5.386 126.363 121.223 -0.410 0.000 2.322 156 L HA 0.671 5.014 4.340 0.005 0.000 0.269 156 L C -0.445 176.288 176.870 -0.229 0.000 1.012 156 L CA -0.908 53.798 54.840 -0.224 0.000 0.815 156 L CB 1.635 43.611 42.059 -0.138 0.000 1.295 156 L HN 0.670 nan 8.230 nan 0.000 0.438 157 K N 0.418 120.752 120.400 -0.109 0.000 2.512 157 K HA 0.846 5.169 4.320 0.005 0.000 0.263 157 K C -1.802 174.788 176.600 -0.017 0.000 0.966 157 K CA -0.857 55.389 56.287 -0.070 0.000 0.851 157 K CB 2.874 35.422 32.500 0.081 0.000 1.395 157 K HN 0.324 nan 8.250 nan 0.000 0.440 158 V N 0.726 120.639 119.914 -0.001 0.000 2.932 158 V HA 0.454 4.577 4.120 0.005 0.000 0.307 158 V C -1.559 174.553 176.094 0.030 0.000 1.147 158 V CA -0.276 62.032 62.300 0.014 0.000 0.951 158 V CB 2.642 34.469 31.823 0.007 0.000 1.031 158 V HN 0.972 nan 8.190 nan 0.000 0.426 159 T N 5.348 119.919 114.554 0.028 0.000 2.771 159 T HA 0.705 5.058 4.350 0.005 0.000 0.281 159 T C -0.635 174.077 174.700 0.019 0.000 0.982 159 T CA -0.295 61.821 62.100 0.026 0.000 0.978 159 T CB 1.192 70.075 68.868 0.024 0.000 0.930 159 T HN 1.044 nan 8.240 nan 0.000 0.447 160 V N 1.938 121.861 119.914 0.015 0.000 3.007 160 V HA 0.839 4.962 4.120 0.005 0.000 0.311 160 V C -2.924 173.178 176.094 0.014 0.000 1.120 160 V CA -3.050 59.261 62.300 0.019 0.000 0.980 160 V CB 2.046 33.888 31.823 0.031 0.000 1.033 160 V HN 0.536 nan 8.190 nan 0.000 0.429 161 P HA 0.442 nan 4.420 nan 0.000 0.281 161 P C -0.553 176.767 177.300 0.034 0.000 1.249 161 P CA -0.454 62.656 63.100 0.017 0.000 0.810 161 P CB 0.884 32.593 31.700 0.015 0.000 1.008 162 I N 1.452 122.041 120.570 0.032 0.000 2.588 162 I HA 0.089 4.262 4.170 0.005 0.000 0.283 162 I C 0.522 176.678 176.117 0.065 0.000 1.119 162 I CA -0.259 61.082 61.300 0.068 0.000 1.419 162 I CB 0.336 38.350 38.000 0.024 0.000 1.394 162 I HN 0.052 nan 8.210 nan 0.000 0.562 163 V N 5.727 125.702 119.914 0.101 0.000 2.435 163 V HA 0.203 4.326 4.120 0.005 0.000 0.290 163 V C 0.559 176.704 176.094 0.085 0.000 1.030 163 V CA -0.707 61.640 62.300 0.077 0.000 0.881 163 V CB 1.785 33.655 31.823 0.079 0.000 0.983 163 V HN 0.968 nan 8.190 nan 0.000 0.445 164 S N 5.006 120.740 115.700 0.056 0.000 2.563 164 S HA 0.071 4.544 4.470 0.005 0.000 0.284 164 S C 1.175 175.818 174.600 0.070 0.000 1.331 164 S CA 0.002 58.236 58.200 0.055 0.000 1.047 164 S CB 0.502 63.723 63.200 0.035 0.000 0.859 164 S HN 0.751 nan 8.310 nan 0.000 0.514 165 R N 1.741 122.288 120.500 0.077 0.000 2.120 165 R HA -0.117 4.226 4.340 0.005 0.000 0.234 165 R C 2.299 178.641 176.300 0.071 0.000 1.123 165 R CA 1.403 57.554 56.100 0.085 0.000 0.975 165 R CB -0.929 29.424 30.300 0.088 0.000 0.866 165 R HN 0.876 nan 8.270 nan 0.000 0.446 166 A N -0.284 122.568 122.820 0.054 0.000 1.873 166 A HA -0.117 4.206 4.320 0.005 0.000 0.215 166 A C 2.129 179.736 177.584 0.039 0.000 1.186 166 A CA 1.920 53.983 52.037 0.043 0.000 0.616 166 A CB -0.827 18.192 19.000 0.031 0.000 0.823 166 A HN 0.402 nan 8.150 nan 0.000 0.442 167 T N -1.105 113.468 114.554 0.033 0.000 2.746 167 T HA -0.189 4.164 4.350 0.005 0.000 0.267 167 T C 1.917 176.633 174.700 0.027 0.000 1.039 167 T CA 1.399 63.508 62.100 0.016 0.000 1.142 167 T CB -0.762 68.111 68.868 0.009 0.000 0.866 167 T HN 0.569 nan 8.240 nan 0.000 0.444 168 c N 1.516 120.157 118.600 0.068 0.000 2.429 168 c HA -0.015 4.558 4.570 0.005 0.000 0.277 168 c C 2.877 177.078 174.090 0.184 0.000 1.262 168 c CA 0.707 57.116 56.329 0.133 0.000 1.733 168 c CB -0.979 41.608 42.510 0.129 0.000 2.010 168 c HN 0.492 nan 8.230 nan 0.000 0.483 169 R N 0.258 120.835 120.500 0.130 0.000 2.148 169 R HA -0.031 4.312 4.340 0.005 0.000 0.227 169 R C 2.339 178.695 176.300 0.094 0.000 1.103 169 R CA 1.250 57.431 56.100 0.135 0.000 0.983 169 R CB -0.334 30.023 30.300 0.095 0.000 0.874 169 R HN 0.593 nan 8.270 nan 0.000 0.451 170 A N 1.136 123.983 122.820 0.046 0.000 1.902 170 A HA -0.222 4.101 4.320 0.005 0.000 0.217 170 A C 1.995 179.548 177.584 -0.052 0.000 1.181 170 A CA 1.218 53.253 52.037 -0.003 0.000 0.623 170 A CB -0.294 18.691 19.000 -0.026 0.000 0.818 170 A HN 0.318 nan 8.150 nan 0.000 0.443 171 Q N -2.092 117.647 119.800 -0.101 0.000 2.046 171 Q HA -0.137 4.206 4.340 0.005 0.000 0.200 171 Q C 1.795 177.634 176.000 -0.268 0.000 0.975 171 Q CA 1.851 57.453 55.803 -0.334 0.000 0.836 171 Q CB -0.210 28.240 28.738 -0.481 0.000 0.896 171 Q HN 0.844 nan 8.270 nan 0.000 0.428 172 Y N -0.868 119.488 120.300 0.094 0.000 2.464 172 Y HA 0.065 4.617 4.550 0.003 0.000 0.288 172 Y C 2.520 178.511 175.900 0.151 0.000 1.133 172 Y CA 0.785 59.002 58.100 0.194 0.000 1.223 172 Y CB -0.024 38.587 38.460 0.251 0.000 1.187 172 Y HN -0.023 nan 8.280 nan 0.000 0.539 173 T N -0.363 114.249 114.554 0.097 0.000 2.777 173 T HA -0.165 4.188 4.350 0.005 0.000 0.266 173 T C 1.936 176.684 174.700 0.080 0.000 1.040 173 T CA 1.869 64.017 62.100 0.081 0.000 1.141 173 T CB -0.449 68.452 68.868 0.056 0.000 0.868 173 T HN 0.422 nan 8.240 nan 0.000 0.444 174 S N 0.782 116.524 115.700 0.071 0.000 2.593 174 S HA 0.382 4.855 4.470 0.005 0.000 0.217 174 S C 2.056 176.691 174.600 0.058 0.000 0.966 174 S CA 0.355 58.587 58.200 0.053 0.000 0.914 174 S CB -0.110 63.108 63.200 0.030 0.000 0.776 174 S HN 0.432 nan 8.310 nan 0.000 0.523 175 A N 1.334 124.218 122.820 0.106 0.000 2.021 175 A HA 0.400 4.723 4.320 0.005 0.000 0.216 175 A C 0.730 178.427 177.584 0.188 0.000 1.163 175 A CA 0.288 52.401 52.037 0.127 0.000 0.676 175 A CB -0.131 19.014 19.000 0.242 0.000 0.818 175 A HN 0.514 nan 8.150 nan 0.000 0.453 176 I N 2.162 122.837 120.570 0.174 0.000 2.330 176 I HA 0.229 4.402 4.170 0.005 0.000 0.286 176 I C 0.656 176.839 176.117 0.110 0.000 1.025 176 I CA -0.068 61.325 61.300 0.155 0.000 1.197 176 I CB 0.090 38.169 38.000 0.131 0.000 1.358 176 I HN 0.257 nan 8.210 nan 0.000 0.467 177 T N 1.903 116.519 114.554 0.102 0.000 2.884 177 T HA 0.323 4.676 4.350 0.005 0.000 0.277 177 T C 0.902 175.653 174.700 0.085 0.000 0.976 177 T CA -0.660 61.486 62.100 0.076 0.000 0.956 177 T CB 1.379 70.279 68.868 0.052 0.000 1.113 177 T HN 0.474 nan 8.240 nan 0.000 0.554 178 N N 0.129 118.872 118.700 0.071 0.000 2.461 178 N HA -0.023 4.720 4.740 0.005 0.000 0.188 178 N C 0.850 176.416 175.510 0.094 0.000 1.134 178 N CA 0.300 53.398 53.050 0.081 0.000 0.878 178 N CB 0.155 38.681 38.487 0.064 0.000 0.972 178 N HN 0.560 nan 8.380 nan 0.000 0.456 179 Q N -0.136 119.715 119.800 0.085 0.000 2.280 179 Q HA 0.296 4.639 4.340 0.005 0.000 0.201 179 Q C 0.007 176.078 176.000 0.119 0.000 0.890 179 Q CA 0.370 56.224 55.803 0.085 0.000 0.947 179 Q CB 0.519 29.272 28.738 0.024 0.000 1.081 179 Q HN 0.289 nan 8.270 nan 0.000 0.502 180 M N 0.038 119.721 119.600 0.137 0.000 2.644 180 M HA 0.613 5.096 4.480 0.005 0.000 0.304 180 M C -1.036 175.386 176.300 0.204 0.000 1.215 180 M CA -1.234 54.136 55.300 0.117 0.000 0.871 180 M CB 2.123 34.778 32.600 0.091 0.000 1.740 180 M HN 0.017 nan 8.290 nan 0.000 0.464 181 F N -1.012 118.985 119.950 0.079 0.000 2.643 181 F HA 0.898 5.427 4.527 0.004 0.000 0.314 181 F C -1.641 174.219 175.800 0.100 0.000 1.096 181 F CA -1.177 56.867 58.000 0.072 0.000 0.953 181 F CB 1.008 40.042 39.000 0.056 0.000 1.345 181 F HN 0.566 nan 8.300 nan 0.000 0.468 182 c N 1.625 120.369 118.600 0.239 0.000 2.779 182 c HA 1.018 5.591 4.570 0.005 0.000 0.314 182 c C -0.332 173.904 174.090 0.244 0.000 1.231 182 c CA -0.418 55.992 56.329 0.135 0.000 1.652 182 c CB 1.095 43.648 42.510 0.072 0.000 2.198 182 c HN 1.201 nan 8.230 nan 0.000 0.483 183 A N 0.846 123.798 122.820 0.220 0.000 2.513 183 A HA 0.709 5.032 4.320 0.005 0.000 0.296 183 A C -0.894 176.782 177.584 0.154 0.000 1.052 183 A CA -0.364 51.775 52.037 0.169 0.000 0.714 183 A CB 0.818 19.861 19.000 0.071 0.000 1.279 183 A HN 1.723 nan 8.150 nan 0.000 0.397 184 V N 1.575 121.510 119.914 0.035 0.000 2.472 184 V HA 0.645 4.769 4.120 0.005 0.000 0.290 184 V C 1.288 177.387 176.094 0.010 0.000 1.037 184 V CA 0.340 62.652 62.300 0.020 0.000 0.908 184 V CB 0.825 32.659 31.823 0.017 0.000 0.985 184 V HN 1.566 nan 8.190 nan 0.000 0.454 185 S N 3.158 118.857 115.700 -0.002 0.000 2.370 185 S HA -0.210 4.263 4.470 0.005 0.000 0.226 185 S C 1.762 176.352 174.600 -0.017 0.000 1.033 185 S CA 1.733 59.922 58.200 -0.019 0.000 1.011 185 S CB -1.000 62.186 63.200 -0.024 0.000 0.852 185 S HN 1.518 nan 8.310 nan 0.000 0.457 186 S N 1.028 116.725 115.700 -0.006 0.000 2.561 186 S HA 0.425 4.898 4.470 0.005 0.000 0.225 186 S C 1.211 175.816 174.600 0.007 0.000 0.977 186 S CA 0.090 58.289 58.200 -0.002 0.000 0.926 186 S CB -1.273 61.927 63.200 0.001 0.000 0.769 186 S HN 1.705 nan 8.310 nan 0.000 0.533 187 G N 1.312 110.120 108.800 0.013 0.000 2.850 187 G HA2 -0.041 3.922 3.960 0.005 0.000 0.686 187 G HA3 -0.041 3.922 3.960 0.005 0.000 0.686 187 G C -0.541 174.372 174.900 0.021 0.000 1.164 187 G CA -0.438 44.677 45.100 0.024 0.000 0.826 187 G HN 0.584 nan 8.290 nan 0.000 0.586 188 K N 0.451 120.866 120.400 0.025 0.000 6.365 188 K HA 0.039 4.362 4.320 0.005 0.000 0.786 188 K C -0.663 175.961 176.600 0.040 0.000 2.401 188 K CA 1.159 57.462 56.287 0.027 0.000 1.752 188 K CB -0.319 32.197 32.500 0.026 0.000 2.498 188 K HN 1.192 nan 8.250 nan 0.000 0.213 189 D N -0.009 120.414 120.400 0.039 0.000 2.764 189 D HA 0.292 4.935 4.640 0.005 0.000 0.293 189 D C -1.228 175.097 176.300 0.043 0.000 1.287 189 D CA -0.347 53.685 54.000 0.054 0.000 0.768 189 D CB 1.580 42.404 40.800 0.039 0.000 1.288 189 D HN 0.244 nan 8.370 nan 0.000 0.426 190 S N -0.075 115.656 115.700 0.052 0.000 2.610 190 S HA 0.682 5.155 4.470 0.005 0.000 0.273 190 S C -0.260 174.333 174.600 -0.011 0.000 1.274 190 S CA -0.455 57.760 58.200 0.025 0.000 1.023 190 S CB 1.300 64.525 63.200 0.042 0.000 0.962 190 S HN 0.540 nan 8.310 nan 0.000 0.523 191 c N 0.985 119.577 118.600 -0.013 0.000 3.335 191 c HA 0.522 5.095 4.570 0.005 0.000 0.356 191 c C -0.890 173.190 174.090 -0.017 0.000 1.570 191 c CA -0.586 55.734 56.329 -0.014 0.000 1.271 191 c CB 1.399 43.907 42.510 -0.003 0.000 1.873 191 c HN 0.866 nan 8.230 nan 0.000 0.439 192 Q N 0.495 120.285 119.800 -0.018 0.000 2.269 192 Q HA 0.412 4.755 4.340 0.005 0.000 0.300 192 Q C 0.955 176.941 176.000 -0.024 0.000 1.070 192 Q CA 2.271 58.055 55.803 -0.032 0.000 0.957 192 Q CB 0.184 28.908 28.738 -0.025 0.000 1.131 192 Q HN 1.625 nan 8.270 nan 0.000 0.377 193 G N 3.685 112.448 108.800 -0.061 0.000 2.194 193 G HA2 -0.223 3.740 3.960 0.005 0.000 0.236 193 G HA3 -0.223 3.740 3.960 0.005 0.000 0.236 193 G C 0.441 175.352 174.900 0.019 0.000 0.987 193 G CA 0.206 45.286 45.100 -0.033 0.000 0.635 193 G HN 0.684 nan 8.290 nan 0.000 0.520 194 D N 0.994 121.398 120.400 0.007 0.000 2.348 194 D HA 0.181 4.824 4.640 0.005 0.000 0.211 194 D C 1.365 177.667 176.300 0.003 0.000 0.998 194 D CA 0.677 54.690 54.000 0.021 0.000 0.873 194 D CB 0.099 40.902 40.800 0.004 0.000 0.925 194 D HN 0.367 nan 8.370 nan 0.000 0.524 195 S N -0.367 115.313 115.700 -0.034 0.000 2.573 195 S HA 0.247 4.720 4.470 0.005 0.000 0.297 195 S C 1.614 176.162 174.600 -0.087 0.000 1.280 195 S CA 0.857 59.020 58.200 -0.062 0.000 1.061 195 S CB 0.828 63.965 63.200 -0.105 0.000 0.812 195 S HN 0.487 nan 8.310 nan 0.000 0.500 196 G N 2.273 111.031 108.800 -0.071 0.000 2.284 196 G HA2 -0.214 3.749 3.960 0.005 0.000 0.247 196 G HA3 -0.214 3.749 3.960 0.005 0.000 0.247 196 G C 0.481 175.410 174.900 0.048 0.000 1.012 196 G CA 0.074 45.150 45.100 -0.039 0.000 0.618 196 G HN 1.152 nan 8.290 nan 0.000 0.521 197 G N 1.133 109.972 108.800 0.064 0.000 2.651 197 G HA2 0.563 4.526 3.960 0.005 0.000 0.260 197 G HA3 0.563 4.526 3.960 0.005 0.000 0.260 197 G C -1.766 173.200 174.900 0.109 0.000 1.216 197 G CA -0.099 45.053 45.100 0.088 0.000 0.913 197 G HN 0.408 nan 8.290 nan 0.000 0.535 198 P HA 0.311 nan 4.420 nan 0.000 0.278 198 P C -0.842 176.528 177.300 0.117 0.000 1.238 198 P CA -0.213 62.992 63.100 0.175 0.000 0.794 198 P CB 1.852 33.774 31.700 0.370 0.000 0.955 199 I N 3.284 123.944 120.570 0.151 0.000 2.447 199 I HA 0.313 4.486 4.170 0.005 0.000 0.287 199 I C 0.016 176.219 176.117 0.143 0.000 1.023 199 I CA -0.884 60.463 61.300 0.078 0.000 1.083 199 I CB 1.668 39.588 38.000 -0.134 0.000 1.245 199 I HN 0.211 nan 8.210 nan 0.000 0.434 200 V N 2.997 123.008 119.914 0.161 0.000 4.781 200 V HA 0.559 4.682 4.120 0.005 0.000 0.288 200 V C 1.004 177.143 176.094 0.075 0.000 1.442 200 V CA 0.537 62.930 62.300 0.155 0.000 0.846 200 V CB 0.702 32.687 31.823 0.270 0.000 1.330 200 V HN 0.725 nan 8.190 nan 0.000 0.450 201 S N 0.185 115.881 115.700 -0.008 0.000 2.489 201 S HA -0.056 4.417 4.470 0.005 0.000 0.228 201 S C 1.631 176.225 174.600 -0.011 0.000 0.995 201 S CA 1.022 59.216 58.200 -0.009 0.000 0.934 201 S CB -0.476 62.715 63.200 -0.015 0.000 0.771 201 S HN 1.497 nan 8.310 nan 0.000 0.522 202 S N 1.225 116.921 115.700 -0.008 0.000 2.540 202 S HA 0.233 4.706 4.470 0.005 0.000 0.218 202 S C 0.509 175.113 174.600 0.006 0.000 0.977 202 S CA -0.170 58.026 58.200 -0.007 0.000 0.918 202 S CB -0.522 62.672 63.200 -0.011 0.000 0.806 202 S HN 0.405 nan 8.310 nan 0.000 0.496 203 N N 0.815 119.530 118.700 0.025 0.000 2.882 203 N HA -0.113 4.630 4.740 0.005 0.000 0.249 203 N C -0.396 175.168 175.510 0.090 0.000 1.079 203 N CA 1.200 54.294 53.050 0.073 0.000 0.800 203 N CB -2.085 36.431 38.487 0.048 0.000 1.124 203 N HN 0.522 nan 8.380 nan 0.000 0.557 210 I N 0.823 121.425 120.570 0.054 0.000 4.070 210 I HA 0.817 4.990 4.170 0.005 0.000 0.328 210 I C 0.723 176.981 176.117 0.234 0.000 1.298 210 I CA 0.477 61.800 61.300 0.039 0.000 1.173 210 I CB 0.668 38.594 38.000 -0.124 0.000 1.051 210 I HN 0.582 nan 8.210 nan 0.000 0.409 211 G N 0.968 109.953 108.800 0.307 0.000 2.548 211 G HA2 0.724 4.687 3.960 0.005 0.000 0.301 211 G HA3 0.724 4.687 3.960 0.005 0.000 0.301 211 G C -2.092 172.961 174.900 0.255 0.000 1.349 211 G CA -0.220 45.112 45.100 0.387 0.000 0.792 211 G HN 0.305 nan 8.290 nan 0.000 0.481 212 A N -0.477 122.482 122.820 0.232 0.000 2.356 212 A HA 0.725 5.048 4.320 0.005 0.000 0.310 212 A C -0.155 177.545 177.584 0.193 0.000 1.075 212 A CA -0.517 51.630 52.037 0.184 0.000 0.746 212 A CB 1.652 20.721 19.000 0.116 0.000 1.221 212 A HN 1.469 nan 8.150 nan 0.000 0.443 213 V N 2.284 122.307 119.914 0.183 0.000 2.557 213 V HA 0.166 4.289 4.120 0.005 0.000 0.301 213 V C 1.234 177.288 176.094 -0.065 0.000 1.026 213 V CA 1.422 63.718 62.300 -0.007 0.000 1.137 213 V CB 0.823 32.661 31.823 0.025 0.000 0.917 213 V HN 1.113 nan 8.190 nan 0.000 0.484 214 S N 4.601 120.167 115.700 -0.223 0.000 3.249 214 S HA 0.337 4.810 4.470 0.005 0.000 0.237 214 S C -0.091 174.594 174.600 0.142 0.000 1.007 214 S CA 0.074 58.309 58.200 0.058 0.000 0.811 214 S CB 0.532 63.784 63.200 0.087 0.000 0.832 214 S HN 0.899 nan 8.310 nan 0.000 0.573 215 W N -0.008 121.118 121.300 -0.291 0.000 2.895 215 W HA 0.617 5.279 4.660 0.003 0.000 0.377 215 W C -0.531 175.825 176.519 -0.271 0.000 1.191 215 W CA -0.403 56.780 57.345 -0.270 0.000 1.179 215 W CB 0.293 29.589 29.460 -0.273 0.000 1.469 215 W HN 0.580 nan 8.180 nan 0.000 0.577 216 G N 0.813 109.592 108.800 -0.035 0.000 2.349 216 G HA2 0.312 4.275 3.960 0.005 0.000 0.294 216 G HA3 0.312 4.275 3.960 0.005 0.000 0.294 216 G C -2.308 172.689 174.900 0.161 0.000 1.380 216 G CA -0.891 44.111 45.100 -0.164 0.000 0.811 216 G HN 0.622 nan 8.290 nan 0.000 0.519 220 c N 0.888 119.486 118.600 -0.004 0.000 3.206 220 c HA 0.831 5.404 4.570 0.005 0.000 0.206 220 c C 0.165 174.266 174.090 0.019 0.000 1.836 220 c CA -0.529 55.803 56.329 0.005 0.000 1.382 220 c CB -1.495 41.015 42.510 0.001 0.000 2.405 220 c HN 0.590 nan 8.230 nan 0.000 0.516 221 R N 0.304 120.843 120.500 0.066 0.000 3.681 221 R HA 0.176 4.519 4.340 0.005 0.000 0.252 221 R C -3.346 173.015 176.300 0.101 0.000 1.000 221 R CA -0.873 55.283 56.100 0.093 0.000 1.056 221 R CB 0.634 31.018 30.300 0.140 0.000 1.243 221 R HN -0.029 nan 8.270 nan 0.000 0.549 222 P HA 0.045 nan 4.420 nan 0.000 0.268 222 P C -0.465 176.826 177.300 -0.015 0.000 1.205 222 P CA 0.031 63.145 63.100 0.023 0.000 0.771 222 P CB 0.371 32.078 31.700 0.012 0.000 0.858 223 N N 0.028 118.673 118.700 -0.092 0.000 2.714 223 N HA -0.232 4.511 4.740 0.005 0.000 0.250 223 N C -1.077 174.109 175.510 -0.541 0.000 1.117 223 N CA 1.211 54.105 53.050 -0.260 0.000 0.719 223 N CB -1.707 36.595 38.487 -0.309 0.000 1.081 223 N HN 0.511 nan 8.380 nan 0.000 0.557 224 Y N -0.030 120.204 120.300 -0.109 0.000 2.535 224 Y HA 0.284 4.837 4.550 0.004 0.000 0.341 224 Y C 0.321 176.217 175.900 -0.006 0.000 1.041 224 Y CA -0.478 57.528 58.100 -0.157 0.000 1.307 224 Y CB 1.115 39.471 38.460 -0.173 0.000 1.095 224 Y HN -0.166 nan 8.280 nan 0.000 0.534 225 S N 1.126 116.918 115.700 0.153 0.000 2.584 225 S HA 0.387 4.860 4.470 0.005 0.000 0.270 225 S C 0.716 175.366 174.600 0.084 0.000 1.346 225 S CA -0.288 57.991 58.200 0.132 0.000 1.018 225 S CB 0.761 64.035 63.200 0.123 0.000 0.899 225 S HN 0.811 nan 8.310 nan 0.000 0.542 226 G N 0.478 109.280 108.800 0.003 0.000 2.432 226 G HA2 0.469 4.432 3.960 0.005 0.000 0.257 226 G HA3 0.469 4.432 3.960 0.005 0.000 0.257 226 G C -0.740 173.896 174.900 -0.441 0.000 1.238 226 G CA -0.443 44.522 45.100 -0.224 0.000 0.838 226 G HN 0.560 nan 8.290 nan 0.000 0.547 227 V N 1.997 121.367 119.914 -0.906 0.000 2.459 227 V HA 0.442 4.565 4.120 0.005 0.000 0.295 227 V C -1.021 174.425 176.094 -1.080 0.000 1.029 227 V CA -0.786 60.912 62.300 -1.002 0.000 0.874 227 V CB 0.852 31.674 31.823 -1.669 0.000 0.985 227 V HN 0.628 nan 8.190 nan 0.000 0.438 228 Y N 1.781 121.700 120.300 -0.635 0.000 2.446 228 Y HA 0.725 5.278 4.550 0.005 0.000 0.345 228 Y C 0.524 176.168 175.900 -0.427 0.000 0.984 228 Y CA -0.824 56.911 58.100 -0.608 0.000 1.058 228 Y CB 1.861 39.673 38.460 -1.081 0.000 1.220 228 Y HN 0.746 nan 8.280 nan 0.000 0.455 229 A N 1.721 124.520 122.820 -0.035 0.000 2.450 229 A HA 0.365 4.688 4.320 0.005 0.000 0.255 229 A C 0.251 177.944 177.584 0.180 0.000 1.096 229 A CA -0.277 51.804 52.037 0.073 0.000 0.778 229 A CB 0.131 19.185 19.000 0.089 0.000 1.031 229 A HN 0.604 nan 8.150 nan 0.000 0.494 230 S N 2.471 118.321 115.700 0.250 0.000 2.416 230 S HA 0.267 4.740 4.470 0.005 0.000 0.287 230 S C 1.223 175.968 174.600 0.241 0.000 1.139 230 S CA -0.693 57.737 58.200 0.384 0.000 1.058 230 S CB 0.346 63.767 63.200 0.368 0.000 0.967 230 S HN 0.561 nan 8.310 nan 0.000 0.495 231 V N 6.015 126.065 119.914 0.228 0.000 2.343 231 V HA -0.076 4.047 4.120 0.005 0.000 0.247 231 V C 2.591 178.752 176.094 0.112 0.000 1.051 231 V CA 2.341 64.733 62.300 0.153 0.000 1.036 231 V CB -1.253 30.640 31.823 0.117 0.000 0.654 231 V HN 0.944 nan 8.190 nan 0.000 0.451 232 G N -0.331 108.518 108.800 0.081 0.000 2.440 232 G HA2 -0.228 3.735 3.960 0.005 0.000 0.218 232 G HA3 -0.228 3.735 3.960 0.005 0.000 0.218 232 G C 1.640 176.582 174.900 0.070 0.000 1.154 232 G CA 1.032 46.161 45.100 0.048 0.000 0.767 232 G HN 0.630 nan 8.290 nan 0.000 0.552 233 A N -0.329 122.548 122.820 0.096 0.000 2.119 233 A HA 0.416 4.739 4.320 0.005 0.000 0.216 233 A C 1.950 179.606 177.584 0.119 0.000 1.152 233 A CA 0.482 52.578 52.037 0.097 0.000 0.708 233 A CB -0.049 19.012 19.000 0.101 0.000 0.805 233 A HN 0.343 nan 8.150 nan 0.000 0.460 234 L N -1.180 120.133 121.223 0.150 0.000 2.857 234 L HA 0.196 4.539 4.340 0.005 0.000 0.249 234 L C 1.886 178.901 176.870 0.241 0.000 1.172 234 L CA -0.395 54.576 54.840 0.218 0.000 0.980 234 L CB 0.035 42.234 42.059 0.234 0.000 1.299 234 L HN 0.105 nan 8.230 nan 0.000 0.535 235 R N 0.631 121.223 120.500 0.154 0.000 2.117 235 R HA -0.170 4.173 4.340 0.005 0.000 0.243 235 R C 2.523 178.882 176.300 0.098 0.000 1.143 235 R CA 1.758 57.922 56.100 0.107 0.000 0.968 235 R CB -0.734 29.603 30.300 0.061 0.000 0.863 235 R HN 0.492 nan 8.270 nan 0.000 0.444 236 S N 0.102 115.873 115.700 0.117 0.000 2.383 236 S HA -0.167 4.306 4.470 0.005 0.000 0.229 236 S C 1.931 176.590 174.600 0.099 0.000 1.030 236 S CA 1.119 59.369 58.200 0.084 0.000 1.002 236 S CB -0.475 62.777 63.200 0.086 0.000 0.829 236 S HN 0.356 nan 8.310 nan 0.000 0.467 237 F N 2.425 122.409 119.950 0.057 0.000 2.084 237 F HA 0.115 4.645 4.527 0.006 0.000 0.296 237 F C 1.891 177.753 175.800 0.103 0.000 1.111 237 F CA 1.117 59.163 58.000 0.077 0.000 1.224 237 F CB -0.637 38.477 39.000 0.190 0.000 0.991 237 F HN 0.197 nan 8.300 nan 0.000 0.471 238 I N 0.541 121.082 120.570 -0.049 0.000 2.127 238 I HA -0.330 3.843 4.170 0.005 0.000 0.241 238 I C 2.022 178.032 176.117 -0.178 0.000 1.075 238 I CA 1.795 62.997 61.300 -0.163 0.000 1.334 238 I CB -0.780 37.223 38.000 0.005 0.000 1.040 238 I HN 0.081 nan 8.210 nan 0.000 0.405 239 D N 0.386 120.718 120.400 -0.113 0.000 2.221 239 D HA -0.143 4.500 4.640 0.005 0.000 0.204 239 D C 2.180 178.362 176.300 -0.197 0.000 0.982 239 D CA 1.377 55.303 54.000 -0.122 0.000 0.857 239 D CB -0.449 40.306 40.800 -0.075 0.000 0.934 239 D HN 0.315 nan 8.370 nan 0.000 0.475 240 T N -0.425 113.941 114.554 -0.313 0.000 2.821 240 T HA -0.137 4.216 4.350 0.005 0.000 0.267 240 T C 1.145 175.462 174.700 -0.638 0.000 1.046 240 T CA 0.985 62.761 62.100 -0.541 0.000 1.139 240 T CB -0.114 68.288 68.868 -0.777 0.000 0.871 240 T HN 0.262 nan 8.240 nan 0.000 0.454 241 Y N 0.111 120.251 120.300 -0.268 0.000 2.453 241 Y HA 0.645 5.197 4.550 0.005 0.000 0.247 241 Y C 1.224 177.004 175.900 -0.201 0.000 1.124 241 Y CA -1.103 56.849 58.100 -0.247 0.000 1.243 241 Y CB -0.162 38.089 38.460 -0.348 0.000 1.213 241 Y HN 0.125 nan 8.280 nan 0.000 0.523 242 A N 0.000 122.774 122.820 -0.076 0.000 2.254 242 A HA 0.000 4.323 4.320 0.005 0.000 0.244 242 A CA 0.000 51.989 52.037 -0.079 0.000 0.836 242 A CB 0.000 18.945 19.000 -0.091 0.000 0.831 242 A HN 0.000 nan 8.150 nan 0.000 0.486